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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A01 compound treatment -0.067 -0.056361 -0.176 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.4938 -0.7157 3179399 Maybridge4_003873 Cn1nc(cc1C(=O)NC2CCCCNC2=O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A02 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2913 0.7951 1395167 Maybridge4_003874 CCCC1N(CCc2sccc12)C(=S)Nc3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A03 compound treatment 0.278 0.28864 0.9014 0.267 0.2819 0.9445 -0.267 -0.27045 -0.9657 0.5082 0.3129 3179400 Maybridge4_003875 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc4OCCCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A04 compound treatment -0.267 -0.25636 -0.8006 -0.214 -0.1991 -0.667 -0.077 -0.08045 -0.2872 -1.0132 -0.9373 1342707 Maybridge4_003876 CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(Cl)cc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A05 compound treatment -0.2 -0.18936 -0.5914 0.118 0.1329 0.4453 -0.133 -0.13645 -0.4872 -0.3656 -0.4126 3179401 Maybridge4_003877 O=C(NCc1csc(n1)c2cccs2)c3ccno3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A06 compound treatment -0.2 -0.18936 -0.5914 -0.333 -0.3181 -1.0657 -0.071 -0.07445 -0.2658 -1.1102 -0.89 1644100 Maybridge4_003878 COc1ccc(OC(=O)c2cnc3SCCn3c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A07 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.063 0.05955 0.2126 -0.1058 -0.2204 3179402 Maybridge4_003879 O=C(NC1CCCCNC1=O)c2ccc(nc2)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A08 compound treatment 0.125 0.13564 0.4236 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.9208 0.869 3179403 Maybridge4_003880 CC(C)(C)S(=O)(=O)/C(=C/c1sccc1C2OCCO2)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 3064691 Maybridge4_003881 O=S(=O)(NCc1ccc(cc1)c2cccs2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A10 compound treatment 0.643 0.65364 2.0412 -0.111 -0.096096 -0.3219 0.385 0.38155 1.3623 1.7792 0.7188 3179404 Maybridge4_003882 Clc1ccc(cc1)C(=O)n2cc3CSc4ccc(Cl)cc4-c3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A11 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 -0.091 -0.09445 -0.3372 0.4568 0.5182 3064692 Maybridge4_003883 Cc1nn(nc1CNC(=O)CC(C)(C)C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A12 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.067 -0.07045 -0.2515 -0.2055 -0.712 3179405 Maybridge4_003884 CCOC(=O)Cn1c2CCCC(=O)c2c(cc1=O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A13 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3064694 Maybridge4_003885 Cc1noc(C)c1NC(=O)NC2CCCCNC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A14 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.9092 0.8067 3179406 Maybridge4_003886 CN(C)/C(=N/C(=S)c1ccc(Cl)cc1)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A15 compound treatment 1.6 1.6106 3.914 0.75 0.7649 2.5627 0.2 0.19655 0.7018 4.1445 0.8761 3064695 Maybridge4_003887 Cc1cc(SCc2ncon2)c(Cl)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A16 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.473 0.8207 3179407 Maybridge4_003888 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)/N=C/N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A17 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.214 0.21055 0.7518 0.5962 0.7526 3064696 Maybridge4_003889 CSc1nc(/N=C/N(C)C)n(n1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A18 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 3179408 Maybridge4_003890 Cc1c2C(=O)/C(=C/c3ccccc3)/Cn2c4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A19 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 3179409 Maybridge4_003891 FC(F)(F)c1ccccc1NC(=S)Nc2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A20 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.5076 0.6184 3064697 Maybridge4_003892 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A21 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.419 0.7593 1223239 Maybridge4_003893 Clc1ccc(cc1)C2N(CCc3sccc23)C(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A22 compound treatment 0.0 0.010639 0.0332 -0.158 -0.1431 -0.4794 0.077 0.07355 0.2626 -0.106 -0.1935 1594618 Maybridge4_003894 Cc1oc2c(F)c(F)c(F)c(F)c2c1c3noc(n3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A23 mock treatment 8.545 8.5556 6.0433 1.902 1.9169 4.5009 3.392 3.3886 5.7202 9.3903 0.9926 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 A24 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0871 -0.4458 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B01 compound treatment -0.062 -0.051361 -0.1604 -0.046 -0.031096 -0.1042 -0.071 -0.07445 -0.2658 -0.3062 -0.9351 3179410 Maybridge4_003895 O=C(/C=C/c1ccc(s1)c2cccs2)N3CCSCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B02 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.2634 0.3731 3064698 Maybridge4_003896 FC(F)(F)c1oc(cc1C(=O)NCc2ccco2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B03 compound treatment 0.063 0.073639 0.23 0.524 0.5389 1.8055 0.0 -0.0034497 -0.0123 1.1681 0.6417 1349711 Maybridge4_003897 CSc1c([nH]c2ccccc12)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B04 compound treatment 0.188 0.19864 0.6203 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.8043 0.9556 3179411 Maybridge4_003898 Cc1nc(sc1c2ccnn2C(=O)C(C)(C)C)c3ccc(s3)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B05 compound treatment -0.467 -0.45636 -1.4252 -0.6 -0.5851 -1.9602 -0.067 -0.07045 -0.2515 -2.0998 -0.8618 3064699 Maybridge4_003899 CCOC(=O)c1c(CS(=O)c2ccc(Cl)cc2)oc3c(F)c(F)c(F)c(F)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B06 compound treatment 0.4 0.41064 1.2824 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.7276 0.9729 3179412 Maybridge4_003900 C/C(=N\O)/C(=O)c1ccc(cc1)c2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B07 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.3348 0.5562 3179413 Maybridge4_003901 CC1(C)COC(=N1)c2sccc2C(=O)N(C3CCCCC3)C(=O)NC4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B08 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.4445 0.8051 3064701 Maybridge4_003902 Nc1ccccc1SCc2cccc(Cl)c2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B09 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 -0.2 -0.20345 -0.7264 -0.0164 -0.0186 1459519 Maybridge4_003903 NC(=S)c1cnc(nc1N)c2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B10 compound treatment -0.029 -0.018361 -0.0573 -0.033 -0.018096 -0.0606 -0.02 -0.02345 -0.0837 -0.1164 -0.9851 1481845 Maybridge4_003904 CCCNC(=S)N1CCC(CC1)C(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B11 compound treatment 0.267 0.27764 0.867 -0.053 -0.038096 -0.1276 0.143 0.13955 0.4983 0.7146 0.7088 3064731 Maybridge4_003905 NC(=S)c1ncc(cc1N2CCCC2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B12 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.2926 0.865 3064732 Maybridge4_003906 Cc1noc(C)c1c2nc(no2)c3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B13 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.3453 -0.7375 3064733 Maybridge4_003907 COc1cc(NC(=O)C(C)(C)C)ccc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B14 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.5764 0.9228 3064734 Maybridge4_003908 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)c4ccco4)cn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B15 compound treatment -0.187 -0.17636 -0.5508 -0.5 -0.4851 -1.6252 -0.286 -0.28945 -1.0335 -1.853 -0.925 3064735 Maybridge4_003909 CN(N1C(=O)c2ccccc2C1=O)c3cc(ccn3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B16 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.5479 0.78 1391890 Maybridge4_003910 CC(C)(C)c1cc(n(n1)c2ccc(NC(=O)COCC(=O)O)cc2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B17 compound treatment 0.071 0.081639 0.2549 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4262 0.7646 3179414 Maybridge4_003911 Cc1cc(C)n(n1)c2ccc(cc2)n3cccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B18 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 1368065 Maybridge4_003912 CC(C)Cc1ccc(cc1)C(C)c2nc(no2)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B19 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.1273 0.1553 1510531 Maybridge4_003913 COc1cc(cc(OC)c1OC)C(=O)NCC(c2c[nH]c3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B20 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.9894 0.9713 1512133 Maybridge4_003914 COc1ccc(cc1)C2N(CCc3sccc23)C(=O)NC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B21 compound treatment 0.467 0.47764 1.4916 0.6 0.6149 2.0601 0.267 0.26355 0.941 2.5939 0.9565 3064736 Maybridge4_003915 Cc1snnc1C(=O)Oc2ccccc2c3nnco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B22 compound treatment 0.036 0.046639 0.1456 0.214 0.2289 0.7669 -0.043 -0.04645 -0.1659 0.4311 0.5402 3179415 Maybridge4_003916 CC(C)(C)c1cc(n(n1)c2ccc(/N=C\c3ccccc3O)cc2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B23 mock treatment -0.467 -0.45636 -1.4252 -0.357 -0.3421 -1.1461 -0.357 -0.36045 -1.287 -2.2276 -0.9961 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 B24 mock treatment 0.375 0.38564 1.2043 0.176 0.1909 0.6396 0.125 0.12155 0.434 1.3151 0.919 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C01 compound treatment -0.187 -0.17636 -0.5508 -0.214 -0.1991 -0.667 -0.333 -0.33645 -1.2013 -1.3967 -0.9435 3064737 Maybridge4_003917 Clc1ccc(Oc2ncccc2C(=O)NC3CCCCNC3=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C02 compound treatment 0.059 0.069639 0.2175 -0.262 -0.2471 -0.8278 -0.156 -0.15945 -0.5693 -0.6811 -0.6626 1245123 Maybridge4_003918 O=C(NCc1ccco1)NC(=O)c2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C03 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.0959 0.1522 3064739 Maybridge4_003919 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3c(C)nn(C)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C04 compound treatment 0.118 0.12864 0.4017 -0.043 -0.028096 -0.0941 0.0 -0.0034497 -0.0123 0.1705 0.413 3179416 Maybridge4_003920 CC(C)(C)c1csc(Cc2ccc(cc2)c3csnn3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C05 compound treatment 0.0 0.010639 0.0332 0.231 0.2459 0.8239 -0.385 -0.38845 -1.387 -0.3059 -0.1896 3179417 Maybridge4_003921 Cc1oc(cc1C(=O)NCc2csc(n2)c3cccs3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C06 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.146 0.3336 1605864 Maybridge4_003922 OC(=O)CCCc1nc(no1)c2cnc3SCCn3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C07 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.167 0.16355 0.584 0.394 0.5891 3179418 Maybridge4_003923 O=C(NCC1CN(Cc2ccccc2)CCO1)c3ccc(nc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C08 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 0.1218 0.1771 3064740 Maybridge4_003924 COC(=O)c1cc2CSc3ccc(Cl)cc3-c2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C09 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.2982 0.6002 3179419 Maybridge4_003925 O=C(NCc1ccc(cc1)c2cccs2)C3=Cc4ccccc4OC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C10 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0393 0.1271 3064741 Maybridge4_003926 CC(C)(C)C(=O)n1cc2CSc3ccc(Cl)cc3-c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C11 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3476 -0.9843 3179420 Maybridge4_003927 COCC(=O)NCc1nn(nc1C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C12 compound treatment 0.118 0.12864 0.4017 0.235 0.2499 0.8373 0.125 0.12155 0.434 0.9659 0.9423 3064742 Maybridge4_003928 COC(=O)c1sccc1c2ccc(o2)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C13 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.214 0.21055 0.7518 0.7799 0.8284 3179421 Maybridge4_003929 Cc1cc(CNC(=O)Nc2c(C)noc2C)c(o1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C14 compound treatment 3.273 3.2836 4.9762 0.5 0.5149 1.7251 -0.345 -0.34845 -1.2442 3.1507 0.5822 3064743 Maybridge4_003930 Clc1ccc(NC(=O)/C(=C\c2cccs2)/c3ccsc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C15 compound treatment -0.343 -0.33236 -1.0379 -0.281 -0.2661 -0.8915 -0.269 -0.27245 -0.9728 -1.6756 -0.9981 3179422 Maybridge4_003931 CN(C)C(=O)Oc1cccc(N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C16 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.8551 0.6972 3179423 Maybridge4_003932 FC(F)(F)Oc1ccccc1/C=N/c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C17 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3799 0.6103 1299325 Maybridge4_003933 CC(C)N(C(C)C)C(=O)NC(=O)c1csnn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C18 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.6398 0.9009 3179518 Maybridge4_003934 FC(F)(F)C1NCCc2c1[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C19 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.1 0.09655 0.3447 0.3766 0.8524 1154654 Maybridge4_003935 Cc1noc(C)c1c2nc(CSc3ccccc3)no2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C20 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.1818 -0.3707 3179519 Maybridge4_003936 O=C(NCc1ccc(s1)c2cccs2)NC(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C21 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.3169 0.8637 1179307 Maybridge4_003937 CC(C)NC(=O)N1CCc2sccc2C1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C22 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.4253 0.6371 3064744 Maybridge4_003938 CC(C)(C)c1nc(no1)c2ccc(s2)c3ccon3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C23 mock treatment 0.286 0.29664 0.9264 0.133 0.1479 0.4955 0.267 0.26355 0.941 1.3642 0.9673 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 C24 mock treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 -0.0283 -0.0498 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D01 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.1529 0.3008 3179520 Maybridge4_003939 CC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(s2)c3cccs3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3064745 Maybridge4_003940 COc1cccc(/C=N/c2c(c(nn2C)C(F)(F)F)c3ccccc3)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D03 compound treatment 0.125 0.13564 0.4236 -0.052 -0.037096 -0.1243 0.067 0.06355 0.2269 0.3038 0.6121 1138512 Maybridge4_003941 COc1ccc(cc1)S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(OC)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D04 compound treatment 0.063 0.073639 0.23 -0.16 -0.1451 -0.4861 0.0 -0.0034497 -0.0123 -0.155 -0.2882 3064746 Maybridge4_003942 FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D05 compound treatment 0.077 0.087639 0.2737 -0.286 -0.2711 -0.9082 -0.071 -0.07445 -0.2658 -0.5198 -0.5277 3179521 Maybridge4_003943 Cc1noc(C)c1c2nc(COc3ccc(/C=C(/C#N)\S(=O)(=O)C)cc3)no2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D06 compound treatment -0.294 -0.28336 -0.8849 -0.176 -0.1611 -0.5397 0.125 0.12155 0.434 -0.5719 -0.509 3064747 Maybridge4_003944 CCc1sc(nc1C(=O)OC)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D07 compound treatment 0.118 0.12864 0.4017 -0.111 -0.096096 -0.3219 0.333 0.32955 1.1767 0.7254 0.5648 3064748 Maybridge4_003945 Cc1ccsc1C(=S)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D08 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2691 0.7917 3179522 Maybridge4_003946 FC(F)(F)c1cc(Oc2ccc(cc2)n3cccc3)cc(c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D09 compound treatment 0.389 0.39964 1.248 0.375 0.3899 1.3063 0.375 0.37155 1.3266 2.2407 0.9997 3064749 Maybridge4_003947 CSc1ccc(s1)C(=O)NC(=O)Nc2cc(C)on2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D10 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4118 0.7535 3179523 Maybridge4_003948 CS/C(=N\C#N)/N1CCC(CC1)C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 1573241 Maybridge4_003949 Cc1noc(C)c1C(=O)Oc2ccc(cc2)c3nn[nH]c3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D12 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.5808 -0.7019 3064792 Maybridge4_003950 CC(C)(C)NC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D13 compound treatment 0.625 0.63564 1.985 0.313 0.3279 1.0986 0.0 -0.0034497 -0.0123 1.7732 0.7816 3064793 Maybridge4_003951 CCOC(=O)c1cc(CSc2ccc(Cl)cc2)c3OCOCc3c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D14 compound treatment 0.267 0.27764 0.867 0.529 0.5439 1.8222 0.063 0.05955 0.2126 1.6754 0.8257 3064794 Maybridge4_003952 COc1ccccc1N2CCN(CC2)C(=S)c3ccccc3OC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D15 compound treatment -0.062 -0.051361 -0.1604 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.2737 0.5486 3064795 Maybridge4_003953 CN(N1C(=O)CSCC1=O)c2cc(ccn2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D16 compound treatment 1.067 1.0776 3.2606 0.346 0.3609 1.2091 0.067 0.06355 0.2269 2.7116 0.7781 3064796 Maybridge4_003954 N/C(=N\O)/c1ccc(nc1)N2CCN(CC2)c3ncccc3C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D17 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2335 -0.7082 3064797 Maybridge4_003955 Cc1nn(c(C)c1C(=O)Oc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D18 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1922 0.4158 3064798 Maybridge4_003956 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Oc2cccc3cccnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D19 compound treatment -0.059 -0.048361 -0.151 0.056 0.070904 0.2376 0.133 0.12955 0.4626 0.317 0.5855 3064800 Maybridge4_003957 FC(F)(F)c1ccc(cc1)C(=O)NCC(c2c[nH]c3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D20 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.2 0.19655 0.7018 0.9368 0.8276 3179524 Maybridge4_003958 FC(F)(F)c1cccnc1N2CCN(CC2)c3ccc(NC(=O)Nc4ccc(Cl)cc4)cn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D21 compound treatment 0.176 0.18664 0.5829 0.333 0.3479 1.1656 0.188 0.18455 0.6589 1.3899 0.9518 3064801 Maybridge4_003959 CN(C)/C=C(\C#N)/c1nnc(c2ccccn2)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D22 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.428 0.7923 3179525 Maybridge4_003960 Fc1ccc(CS(=O)(=O)CCNC(=O)c2c(F)cccc2Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D23 mock treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 0.2483 0.3061 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 D24 mock treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.6704 0.9612 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E01 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 0.1643 0.3469 3179526 Maybridge4_003961 O=C(NC1CCCCNC1=O)c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 3064802 Maybridge4_003962 FC(F)(F)c1ccc(cc1)C2=NCCc3sccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E03 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3179527 Maybridge4_003963 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc4OC(C)(C)CCc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E04 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.077 0.07355 0.2626 0.3486 0.8584 3064804 Maybridge4_003964 O=C(Nc1ccccc1)Nc2cccc(c2)c3nnco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E05 compound treatment -0.937 -0.92636 -2.8929 -0.75 -0.7351 -2.4628 -0.5 -0.50345 -1.7976 -4.13 -0.9826 3064805 Maybridge4_003965 CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccno2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E06 compound treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.3217 -0.7868 1736114 Maybridge4_003966 COc1ccc(cc1)C2N(CCc3sccc23)C(=S)NCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E07 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.2892 0.5435 3179528 Maybridge4_003967 Cc1nn(C)c(C)c1CNC(=O)c2ccc(nc2)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E08 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3064806 Maybridge4_003968 O=C(NC(=O)c1nnc(o1)c2ccccc2)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E09 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.133 0.12955 0.4626 1.0896 0.9806 3179529 Maybridge4_003969 COc1ccc(cc1)n2ncc(C(=O)NCc3ccc(cc3)c4cccs4)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E10 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.214 0.21055 0.7518 0.896 0.8339 3064807 Maybridge4_003970 CC(C)c1ncc2CSc3ccc(Cl)cc3-c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E11 compound treatment 2.813 2.8236 4.7677 0.65 0.6649 2.2276 0.435 0.43155 1.5409 4.9284 0.8988 3179530 Maybridge4_003971 COc1ccc(cc1)c2ocnc2C(=O)NCc3nn(nc3C)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E12 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3064809 Maybridge4_003972 COC(=O)c1sccc1c2ccc(o2)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3179531 Maybridge4_003973 Cc1c(C)c(C)c2[nH]c(nc2c1C)c3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E14 compound treatment 0.267 0.27764 0.867 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.5463 0.6014 3179532 Maybridge4_003974 FC(F)(F)c1cccc(NC(=O)/C(=C\c2cccs2)/c3ccsc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E15 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5847 0.9281 3064810 Maybridge4_003975 FC(F)(F)c1ccccc1N/C(=N/C#N)/N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E16 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.0848 0.1583 3179533 Maybridge4_003976 FC(F)(F)c1cccc(NC(=O)CS(=O)(=O)Nc2cccc(c2)C(F)(F)F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E17 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.4394 0.8415 3064811 Maybridge4_003977 Cc1cc(NC(=O)NC(=O)c2csnn2)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E18 compound treatment -0.187 -0.17636 -0.5508 -0.2 -0.1851 -0.6201 -0.286 -0.28945 -1.0335 -1.2727 -0.9604 3179534 Maybridge4_003978 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E19 compound treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 0.214 0.21055 0.7518 0.9007 0.927 3064812 Maybridge4_003979 Cc1noc(C)c1c2nc(CS(=O)(=O)Cc3ccc(Cl)cc3)no2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E20 compound treatment 12.933 12.944 6.3785 9.286 9.3009 6.5643 8.947 8.9436 6.9449 11.4822 0.9994 3064813 Maybridge4_003980 Cc1cc(cc(C)c1I)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E21 compound treatment 0.4 0.41064 1.2824 0.5 0.5149 1.7251 0.286 0.28255 1.0089 2.3188 0.9766 1590769 Maybridge4_003981 CNC(=S)N1CCc2sccc2C1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E22 compound treatment 0.071 0.081639 0.2549 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.245 -0.3431 3064814 Maybridge4_003982 CN(C)/C=N/C(=O)c1ccc(s1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E23 mock treatment 1.571 1.5816 3.8848 1.32 1.3349 3.8798 0.815 0.81155 2.8977 6.1559 0.9916 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 E24 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3188 -0.7709 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F01 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.9618 0.9259 3179535 Maybridge4_003983 Clc1ccc(OC(=O)/C=C/c2ccc(s2)c3cccs3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F02 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 3064815 Maybridge4_003984 Cc1ccc(C)n1c2ccc(cc2)n3cccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F03 compound treatment 0.25 0.26064 0.8139 -0.04 -0.025096 -0.0841 0.067 0.06355 0.2269 0.5524 0.6505 1608279 Maybridge4_003985 CC(O)(CNCc1ccc(Cl)cc1)CSc2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F04 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.4639 0.7965 3179536 Maybridge4_003986 COC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)ccc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F05 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.4109 0.5532 3064655 Maybridge4_003987 CC1(C)COC(=N1)c2sccc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F06 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.806 0.853 1318553 Maybridge4_003988 NNC(=O)c1ccc(cc1)c2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F07 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.286 0.28255 1.0089 1.1537 0.9141 3179537 Maybridge4_003989 OC1CS(=O)(=O)CC1S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F08 compound treatment 0.071 0.081639 0.2549 0.071 0.085904 0.2878 0.077 0.07355 0.2626 0.465 0.9986 3064656 Maybridge4_003990 COc1cc(cc(c1C(=O)NCc2cccs2)C(F)(F)F)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F09 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 -0.2012 -0.3848 3179538 Maybridge4_003991 CSc1ccc(s1)C(=O)NC(=O)NCc2cccc(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F10 compound treatment 0.375 0.38564 1.2043 0.059 0.073904 0.2476 0.188 0.18455 0.6589 1.2187 0.8737 1598180 Maybridge4_003992 CN(C)c1cnn(c2cnc3ccccc3n2)c(=O)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F11 compound treatment -0.143 -0.13236 -0.4134 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.6413 -0.9308 3179539 Maybridge4_003993 Cc1nnsc1C(=O)Oc2ccc(cc2)c3nn[nH]c3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F12 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 3179540 Maybridge4_003994 CC(C)(C)c1cc(n(n1)c2ccc(cc2)n3cccc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F13 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4044 0.837 3064661 Maybridge4_003995 CCOC(=O)c1cc(CSc2ccc(cn2)C(F)(F)F)c3OCOCc3c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F14 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4305 0.9971 1225795 Maybridge4_003996 CNC(=S)N1CCN(CC1)c2ccccc2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F15 compound treatment 0.0 0.010639 0.0332 0.632 0.6469 2.1673 -0.067 -0.07045 -0.2515 1.1253 0.5157 3179541 Maybridge4_003997 Clc1cc(Cl)cc(c1)C(=O)OCCSc2cnc3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F16 compound treatment 0.2 0.21064 0.6578 -0.316 -0.3011 -1.0088 0.0 -0.0034497 -0.0123 -0.2097 -0.1741 3064703 Maybridge4_003998 CS(=O)(=O)Nc1ccc(nc1)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F17 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 0.2717 0.4561 3179628 Maybridge4_003999 FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F18 compound treatment 0.313 0.32364 1.0107 0.267 0.2819 0.9445 0.067 0.06355 0.2269 1.2598 0.8987 1219010 Maybridge4_004000 COc1cccc(Oc2ccc(OC)cc2C(=O)NN)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F19 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3819 -0.6843 1054347 Maybridge4_004001 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F20 compound treatment 0.133 0.14364 0.4486 0.529 0.5439 1.8222 0.214 0.21055 0.7518 1.7451 0.8632 1252794 Maybridge4_004002 CC(C)Cc1ccc(cc1)C(C)c2nc(no2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F21 compound treatment -0.267 -0.25636 -0.8006 -0.333 -0.3181 -1.0657 -0.429 -0.43245 -1.5441 -1.969 -0.9653 3179629 Maybridge4_004003 Cc1nc(sc1C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F22 compound treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 -0.062 -0.06545 -0.2337 -0.0637 -0.163 3179630 Maybridge4_004004 CC(C)(C)c1n[nH]c(c1Cc2c(F)cccc2Cl)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F23 mock treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.5253 0.7278 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 F24 mock treatment 0.188 0.19864 0.6203 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 0.4014 0.5991 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G01 compound treatment 0.2 0.21064 0.6578 -0.429 -0.4141 -1.3873 -0.2 -0.20345 -0.7264 -0.8406 -0.4949 3064707 Maybridge4_004005 O=C(NC1CCCCNC1=O)c2ccc3nsnc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G02 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.67 0.9787 3179631 Maybridge4_004006 Cc1noc(C)c1C(=O)N2CCc3sccc3C2c4ccc(cc4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G03 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.111 0.10755 0.384 0.5676 0.829 1266306 Maybridge4_004007 NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G04 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0755 0.2568 3179632 Maybridge4_004008 CCOC(=O)c1ncoc1c2ccc(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G05 compound treatment 0.313 0.32364 1.0107 0.313 0.3279 1.0986 0.267 0.26355 0.941 1.7611 0.998 3064708 Maybridge4_004009 Clc1cccc(NC(=O)NCc2csc(n2)c3cccs3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G06 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2763 0.7939 1361028 Maybridge4_004010 COc1ccc(cc1)C2N(CCc3sccc23)S(=O)(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G07 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1463 0.3236 3179633 Maybridge4_004011 O=C(N1CCC2(CC1)NC(=O)c3ccccc3O2)c4ncoc4c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G08 compound treatment -0.062 -0.051361 -0.1604 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.0483 0.0834 3064709 Maybridge4_004012 NC(=S)c1sccc1CS(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G09 compound treatment 0.286 0.29664 0.9264 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 1.0401 0.8107 3179634 Maybridge4_004013 COc1ccccc1CC(=O)NCc2ccc(cc2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G10 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.2 0.19655 0.7018 1.3215 0.9953 3064710 Maybridge4_004014 FC(F)(F)c1cc(=O)[nH]c2CCCC(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G11 compound treatment 0.286 0.29664 0.9264 0.133 0.1479 0.4955 0.133 0.12955 0.4626 1.088 0.9478 3179635 Maybridge4_004015 Cc1nn(nc1CNC(=O)C2CC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3064711 Maybridge4_004016 FC(F)(F)c1cccc(OCc2ccc(cc2)c3ncns3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G13 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3541 -0.6804 3179636 Maybridge4_004017 Fc1cc(C(=O)NCc2ccco2)c3OCOCc3c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G14 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.4663 -0.941 3064712 Maybridge4_004018 Fc1ccc(OC(=O)/C(=C\c2cccs2)/c3ccsc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G15 compound treatment 0.412 0.42264 1.3199 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.938 0.6664 3179637 Maybridge4_004019 COC(=O)C1=NN(C(=O)C1)c2c(C)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G16 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 1285053 Maybridge4_004020 Fc1ccc(NC(=O)CS(=O)(=O)Nc2ccc(F)cc2Cl)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G17 compound treatment 0.188 0.19864 0.6203 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.0155 -0.02 3179638 Maybridge4_004021 Clc1ccc(CSCc2ccc(cc2)c3csnn3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G18 compound treatment -0.235 -0.22436 -0.7007 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.7604 -0.8923 1173952 Maybridge4_004022 COc1cc(NS(=O)(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G19 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.1 -0.10345 -0.3694 0.0702 0.1384 1587917 Maybridge4_004023 Clc1cc(Cl)cc(c1)C(=O)NCc2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G20 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2763 0.7939 3179639 Maybridge4_004024 Clc1ccc(/C=N/Cc2ccc(s2)c3cccs3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G21 compound treatment -0.143 -0.13236 -0.4134 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -0.8986 -0.987 3064752 Maybridge4_004025 Cc1cc(C(=O)O)c(C)n1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G22 compound treatment -0.6 -0.58936 -1.8405 -0.533 -0.5181 -1.7358 -0.5 -0.50345 -1.7976 -3.1026 -0.9997 1446641 Maybridge4_004026 COc1ccc2ncc3COc4ccc(Cl)cc4-c3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G23 mock treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.125 0.12155 0.434 1.046 0.9799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 G24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.5563 0.6304 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H01 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.077 0.07355 0.2626 0.6769 0.8857 3064753 Maybridge4_004027 CC(=O)Nc1ccccc1OCC(O)CS(=O)(=O)c2ccc(cn2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H02 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.1799 0.4893 3064754 Maybridge4_004028 CC(C)c1ccc(C)c2c(C#N)cc(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H03 compound treatment 0.375 0.38564 1.2043 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 1.3611 0.8121 3064755 Maybridge4_004029 Cc1noc(c1c2nnc(o2)c3cccc(c3)C(F)(F)F)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H04 compound treatment 0.333 0.34364 1.0731 -0.238 -0.2231 -0.7474 0.0 -0.0034497 -0.0123 0.1809 0.1383 3064756 Maybridge4_004030 COc1ccc(C/N=C/c2ccc(OC)c(OC)c2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H05 compound treatment -0.143 -0.13236 -0.4134 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.4935 -0.8281 3064758 Maybridge4_004031 Clc1ccc(cc1)c2cc[nH]n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H06 compound treatment 0.235 0.24564 0.7671 0.294 0.3089 1.0349 0.2 0.19655 0.7018 1.4456 0.9854 3179640 Maybridge4_004032 COC(=O)Cc1nc(sc1C)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H07 compound treatment 0.353 0.36364 1.1356 0.211 0.2259 0.7568 0.125 0.12155 0.434 1.3432 0.9379 1266051 Maybridge4_004033 COc1ccc(cc1)S(=O)(=O)C2CS(=O)(=O)CC2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H08 compound treatment -0.375 -0.36436 -1.1379 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -1.0306 -0.8374 3179641 Maybridge4_004034 COc1cc(cc(c1C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3)C(F)(F)F)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H09 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.125 0.12155 0.434 0.7594 0.9483 1103147 Maybridge4_004035 N#Cc1c(nc2SCCn12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H10 compound treatment 0.625 0.63564 1.985 0.467 0.4819 1.6145 0.438 0.43455 1.5516 2.974 0.9939 3179642 Maybridge4_004036 Brc1cc(Br)cc(c1)C(=O)NC(=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H11 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 -0.071 -0.1663 3064759 Maybridge4_004037 O=S(=O)(/C(=C/c1ccc(s1)C2=CCOc3ccccc23)/C#N)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H12 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.8893 0.9442 1625813 Maybridge4_004038 CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)c(n1)N(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H13 compound treatment -0.312 -0.30136 -0.9411 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 -0.4952 -0.5031 3179643 Maybridge4_004039 CCOC(=O)c1cc(CSc2cccc(c2)C(F)(F)F)c3OCOCc3c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H14 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.9934 0.916 3064760 Maybridge4_004040 Cc1ccc(SCCC(=O)N2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H15 compound treatment -0.429 -0.41836 -1.3065 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -1.1194 -0.774 1714044 Maybridge4_004041 O=C1CC(Sc2ccccc2N1)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H16 compound treatment 0.125 0.13564 0.4236 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 0.0632 0.1214 3179644 Maybridge4_004042 CNC(=S)Nc1ccc(nc1)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H17 compound treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.5733 -0.9271 3064761 Maybridge4_004043 FC(F)(F)c1ccccc1NC(=S)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H18 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.3918 0.8442 3179645 Maybridge4_004044 Cc1ccc(SCc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H19 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.118 0.11455 0.409 0.1778 0.4051 3064762 Maybridge4_004045 FC(F)(F)C(CNC(=O)Nc1ccccc1)c2ccc[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H20 compound treatment 0.188 0.19864 0.6203 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.8344 0.8007 3179646 Maybridge4_004046 FC(F)(F)Oc1ccc(cc1)C2N(CCc3sccc23)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H21 compound treatment -0.5 -0.48936 -1.5282 -0.733 -0.7181 -2.4058 -0.5 -0.50345 -1.7976 -3.3092 -0.982 1471144 Maybridge4_004047 Cc1nc(sc1C(=O)Oc2ccc(Cl)cc2)C(=O)Oc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H22 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.1385 0.2847 3179647 Maybridge4_004048 CC(C)(C)C(=O)C(Cc1c(F)cccc1Cl)C(=O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H23 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 H24 mock treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.313 0.30955 1.1053 1.2752 0.9342 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I01 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 -0.214 -0.21745 -0.7764 0.1674 0.1446 3064764 Maybridge4_004049 Cc1nn(C)c2sc(cc12)C(=O)NC3CCCCNC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I02 compound treatment 0.0 0.010639 0.0332 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.6096 0.5887 3179648 Maybridge4_004050 FC(F)(F)c1ccc(cc1)C2N(CCc3sccc23)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I03 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 -0.214 -0.21745 -0.7764 -0.1305 -0.1501 3179649 Maybridge4_004051 CC1(C)CCc2cc(ccc2O1)S(=O)(=O)NCc3ccc(cc3)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I04 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.231 0.22755 0.8125 1.3101 0.9561 3064766 Maybridge4_004052 NNC(=O)c1ncoc1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I05 compound treatment -0.062 -0.051361 -0.1604 -0.16 -0.1451 -0.4861 0.059 0.05555 0.1983 -0.2587 -0.4713 3064767 Maybridge4_004053 Cc1cc(C)cc(NC(=O)NCc2csc(n2)c3cccs3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I06 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.6401 -0.9455 1598083 Maybridge4_004054 NNC(=O)CS(=O)(=O)Cc1ccc(cc1)c2csnn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I07 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5549 0.8586 3179650 Maybridge4_004055 O=C(NCc1ccc2OCCc2c1)c3ccc4nsnc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I08 compound treatment 0.286 0.29664 0.9264 0.615 0.6299 2.1104 0.154 0.15055 0.5375 2.0636 0.872 1651781 Maybridge4_004056 CC(C)(C)c1csc(n1)c2sccc2COc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I09 compound treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 -0.154 -0.15745 -0.5622 -0.9138 -0.9912 3179651 Maybridge4_004057 Cn1nc(cc1C(=O)NCc2ccc(cc2)c3cccs3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I10 compound treatment 0.286 0.29664 0.9264 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.5566 0.5999 1154669 Maybridge4_004058 Cc1nn(cc1c2nsc(Nc3ccccc3)n2)C(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I11 compound treatment 2.375 2.3856 4.5231 1.444 1.4589 4.0346 1.591 1.5876 4.4255 7.4958 0.9988 3179736 Maybridge4_004059 CN1CCOc2cc(ccc12)S(=O)(=O)NCc3nn(nc3C)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I12 compound treatment 0.063 0.073639 0.23 0.235 0.2499 0.8373 0.067 0.06355 0.2269 0.7472 0.8326 3064768 Maybridge4_004060 Fc1ccc(NC(=O)NC(=O)c2csc(n2)c3ccc(cc3Cl)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I13 compound treatment -0.2 -0.18936 -0.5914 0.154 0.1689 0.5659 -0.143 -0.14645 -0.5229 -0.3166 -0.326 3179737 Maybridge4_004061 Fc1cc(C(=O)NCc2ccc(cc2)N3CCOCC3)c4OCOCc4c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I14 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.5245 0.5905 3179738 Maybridge4_004062 Cc1cc(NC(=O)/C(=C/c2cccs2)/c3ccsc3)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I15 compound treatment 0.333 0.34364 1.0731 0.385 0.3999 1.3398 0.143 0.13955 0.4983 1.6808 0.9403 3064816 Maybridge4_004063 COC(=O)C/1=NN(C(=O)\C1=N/O)c2c(C)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I16 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.0616 -0.1287 3064817 Maybridge4_004064 COC(=O)C/1=NN(C(=O)\C1=C/N(C)C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I17 compound treatment 0.188 0.19864 0.6203 0.467 0.4819 1.6145 -0.081 -0.08445 -0.3015 1.1162 0.6358 3064818 Maybridge4_004065 FC(F)(F)c1cc(/C=C(\C#N)/S(=O)(=O)c2ccccc2)cc(c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I18 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0672 0.2381 3064819 Maybridge4_004066 OC(=O)c1coc2CCC/C(=N\N3CCCCC3)/c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I19 compound treatment 0.533 0.54364 1.6977 -0.071 -0.056096 -0.1879 0.286 0.28255 1.0089 1.4541 0.733 1604639 Maybridge4_004067 CNC(=S)NCc1ccc(cc1)c2csnn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I20 compound treatment -0.214 -0.20336 -0.6351 -0.231 -0.2161 -0.724 -0.154 -0.15745 -0.5622 -1.1092 -0.9947 3064820 Maybridge4_004068 FC(F)(F)c1cccc(/C=N/Cc2ccc(s2)c3cccs3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I21 compound treatment 0.4 0.41064 1.2824 0.357 0.3719 1.246 0.385 0.38155 1.3623 2.2463 0.9993 3064821 Maybridge4_004069 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Oc2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I22 compound treatment 0.071 0.081639 0.2549 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4262 0.7646 3064822 Maybridge4_004070 COc1cc(/C=C\2/N=C(C)OC2=O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I23 mock treatment -0.071 -0.060361 -0.1885 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.2053 0.276 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 I24 mock treatment 0.067 0.077639 0.2425 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.3899 0.7689 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J01 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 3064823 Maybridge4_004071 CSc1cc(n[nH]1)c2nccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3179739 Maybridge4_004072 CC(C)c1ccc(C)c2c(/C=C(/C#N)\S(=O)(=O)C)cc(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J03 compound treatment 0.375 0.38564 1.2043 -0.158 -0.1431 -0.4794 0.0 -0.0034497 -0.0123 0.4114 0.3174 3064824 Maybridge4_004073 Nc1nc2c(c(sc2s1)C(F)(F)F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J04 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 -0.308 -0.31145 -1.112 -0.743 -0.6564 3179740 Maybridge4_004074 NC(=S)Nc1ccc(cc1Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J05 compound treatment -0.214 -0.20336 -0.6351 -0.308 -0.2931 -0.982 -0.333 -0.33645 -1.2013 -1.6272 -0.9706 3179741 Maybridge4_004075 COC(=O)c1sc(c(c1S(=O)(=O)N2CCOCC2)c3ccccc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J06 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.8893 0.9442 3064825 Maybridge4_004076 CC(C)N(C(C)C)C(=O)c1ccc(cc1)c2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J07 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.0616 -0.1287 1125107 Maybridge4_004077 Clc1snnc1CN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J08 compound treatment -0.067 -0.056361 -0.176 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.1232 0.2808 3179742 Maybridge4_004078 Clc1ccc(Sc2ccc(C#N)cn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J09 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 -0.143 -0.14645 -0.5229 -0.3641 -0.5176 3179743 Maybridge4_004079 COc1cc(cc(OC)c1OC)C(=O)OC(Cc2ccccc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J10 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 1420510 Maybridge4_004080 NC(=S)c1nc(oc1N)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J11 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1608 0.338 3064826 Maybridge4_004081 CCOC(=O)Cc1csc(n1)c2ncc(cc2Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J12 compound treatment 0.188 0.19864 0.6203 0.222 0.2369 0.7937 0.063 0.05955 0.2126 0.9391 0.9122 1571322 Maybridge4_004082 CCN(CC)c1ccc(NC(=O)C2CCCCC2)c(n1)N(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J13 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.2748 0.5375 3064827 Maybridge4_004083 CC(C)(C)Cc1nc(no1)C2(CC2)c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J14 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 -0.133 -0.13645 -0.4872 0.024 0.0345 3179744 Maybridge4_004084 CN(C)c1ccc(/C=C(\C#N)/S(=O)(=O)c2ccccc2)cc1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J15 compound treatment 0.0 0.010639 0.0332 1.235 1.2499 3.7647 1.2 1.1966 3.8994 4.4441 0.8199 1672501 Maybridge4_004085 O=C(NC(=O)N1CCCC1)C2CCN(CC2)c3cnc4ccccc4n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J16 compound treatment -0.353 -0.34236 -1.0692 -0.2 -0.1851 -0.6201 0.214 0.21055 0.7518 -0.5413 -0.3742 3064828 Maybridge4_004086 CC(C)Cc1ccc(cc1)C(C)C(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J17 compound treatment 0.938 0.94864 2.9625 0.933 0.9479 3.1758 0.25 0.24655 0.8803 4.0522 0.9144 1716306 Maybridge4_004087 O=C(C1CCN(CC1)C(=O)c2ccco2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J18 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.2 0.19655 0.7018 0.7283 0.7153 1727489 Maybridge4_004088 Cc1ccc(F)cc1N2CC(CC2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J19 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.2722 -0.3325 3179745 Maybridge4_004089 Clc1ccc(/C=C/2\COC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J20 compound treatment -0.125 -0.11436 -0.3571 0.111 0.1259 0.4218 0.071 0.06755 0.2412 0.1766 0.2928 1700558 Maybridge4_004090 CC(C)(C)c1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J21 compound treatment -0.133 -0.12236 -0.3821 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.3285 -0.7816 3064829 Maybridge4_004091 Fc1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J22 compound treatment -0.071 -0.060361 -0.1885 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.4843 0.645 3064830 Maybridge4_004092 CC(C)(C)c1nnc(o1)c2cccc(NS(=O)(=O)c3ccc(s3)c4ccon4)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J23 mock treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.6606 0.9611 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 J24 mock treatment 0.25 0.26064 0.8139 0.222 0.2369 0.7937 0.188 0.18455 0.6589 1.3086 0.9959 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K01 compound treatment 0.111 0.12164 0.3799 0.786 0.8009 2.6833 0.067 0.06355 0.2269 1.8995 0.6985 3179746 Maybridge4_004093 Clc1ccc(cc1)S(=O)(=O)NC2CCCCNC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K02 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.3286 -0.6727 3179747 Maybridge4_004094 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc(c2)c3nnco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K03 compound treatment -0.059 -0.048361 -0.151 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.3214 0.4368 3064831 Maybridge4_004095 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(nc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K04 compound treatment 0.588 0.59864 1.8695 0.269 0.2839 0.9512 0.067 0.06355 0.2269 1.7595 0.834 1348923 Maybridge4_004096 Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3179748 Maybridge4_004097 Cc1cc(c(C)o1)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K06 compound treatment 0.353 0.36364 1.1356 0.0 0.014904 0.0499 0.188 0.18455 0.6589 1.0649 0.8105 1281685 Maybridge4_004098 NC(=O)c1cnc2SCCn2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K07 compound treatment -0.562 -0.55136 -1.7218 -0.611 -0.5961 -1.9971 0.0 -0.0034497 -0.0123 -2.1542 -0.817 3064832 Maybridge4_004099 COc1ccc(cc1)C(=O)NCc2ccc3OCCc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K08 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1199 0.2386 3179749 Maybridge4_004100 CC(C)(C)c1csc(n1)c2sccc2CS(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K09 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.4445 0.8051 3179750 Maybridge4_004101 COc1ccccc1CC(=O)NCc2nn(nc2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K10 compound treatment -0.071 -0.060361 -0.1885 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 -0.3547 -0.4833 3064834 Maybridge4_004102 FC(F)(F)c1ccc(SCCS(=O)(=O)CCSc2ccc(cn2)C(F)(F)F)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K11 compound treatment 0.4 0.41064 1.2824 0.25 0.2649 0.8875 0.267 0.26355 0.941 1.7961 0.9861 3179751 Maybridge4_004103 Cc1noc(C)c1S(=O)(=O)NCc2nn(nc2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K12 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.185 -0.8471 3064714 Maybridge4_004104 OC(=O)c1ncoc1c2cccc(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K13 compound treatment 0.0 0.010639 0.0332 -0.048 -0.033096 -0.1109 -0.143 -0.14645 -0.5229 -0.3467 -0.6474 1121050 Maybridge4_004105 CCOC(=O)c1c(NC(=O)C)nc(SC)n1Cc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K14 compound treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.4774 0.4597 3179752 Maybridge4_004106 FC(F)(F)c1ccc(SC(=O)/C(=C\c2cccs2)/c3ccsc3)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K15 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.4 0.39655 1.4159 1.0937 0.7511 3064716 Maybridge4_004107 CCOC(=O)c1n[nH]c(=S)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K16 compound treatment 0.294 0.30464 0.9514 0.235 0.2499 0.8373 -0.133 -0.13645 -0.4872 0.7514 0.5534 3179753 Maybridge4_004108 COC(=O)c1nn(c2ccccc2)c3oc(=O)cc(C)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K17 compound treatment 0.125 0.13564 0.4236 0.313 0.3279 1.0986 0.0 -0.0034497 -0.0123 0.8717 0.7403 3064717 Maybridge4_004109 CC(C)(C)S(=O)(=O)/C(=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K18 compound treatment 0.05 0.060639 0.1894 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.2527 0.9065 3179754 Maybridge4_004110 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)c4cccc(c4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K19 compound treatment -0.875 -0.86436 -2.6993 -0.842 -0.8271 -2.771 -0.25 -0.25345 -0.905 -3.6808 -0.9265 3064769 Maybridge4_004111 CC1=NN(C(=O)C1)c2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K20 compound treatment 0.333 0.34364 1.0731 -0.062 -0.047096 -0.1578 0.231 0.22755 0.8125 0.9976 0.7361 1351476 Maybridge4_004112 Fc1ccccc1NC(=O)NCc2sccc2COc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K21 compound treatment 0.4 0.41064 1.2824 0.0 0.014904 0.0499 0.267 0.26355 0.941 1.3125 0.8248 3064771 Maybridge4_004113 CCCC1N(CCc2sccc12)C(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K22 compound treatment -0.4 -0.38936 -1.2159 -0.5 -0.4851 -1.6252 -0.357 -0.36045 -1.287 -2.3834 -0.9917 3179755 Maybridge4_004114 COc1cc(/C=C(\NC(=O)C)/C(=O)O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K23 mock treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.3372 -0.7783 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 K24 mock treatment -0.187 -0.17636 -0.5508 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.6623 -0.9074 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L01 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.5427 0.7564 3064772 Maybridge4_004115 FC(F)(F)c1sc(cc1c2ccccc2)C(=O)Oc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L02 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3881 0.7799 3179756 Maybridge4_004116 NC(=S)c1ccc(s1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L03 compound treatment -0.062 -0.051361 -0.1604 0.389 0.4039 1.3532 -0.24 -0.24345 -0.8692 0.1868 0.1156 3179757 Maybridge4_004117 COc1ccc(SCc2nsc(Sc3ccc(OC)cc3)n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L04 compound treatment 1.059 1.0696 3.2485 0.474 0.4889 1.638 0.333 0.32955 1.1767 3.5005 0.9155 3064773 Maybridge4_004118 OC(=O)c1c-2c(CSc3ccc(Cl)cc32)nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3179758 Maybridge4_004119 CSC(=N)Nc1csc(c1c2ccccc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L06 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 3179759 Maybridge4_004120 O=C/1Nc2ccccc2\C1=C/c3ccccc3N4CCN(Cc5ccccc5)CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L07 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.3755 0.7576 3064774 Maybridge4_004121 NC(=S)c1cc(c(s1)C(F)(F)F)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L08 compound treatment 0.0 0.010639 0.0332 0.235 0.2499 0.8373 0.067 0.06355 0.2269 0.6336 0.7298 3064775 Maybridge4_004122 CCOC(=O)Cc1c(C#N)c(N)sc1C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L09 compound treatment -0.059 -0.048361 -0.151 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.4363 0.5957 3179760 Maybridge4_004123 FC(F)(F)C(Cc1ccccc1)OC(=O)c2ccc(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L10 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.4062 0.9964 3064776 Maybridge4_004124 CC(C)(C)c1ccc(s1)C(=O)Nc2ccc(cc2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L11 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 -0.062 -0.06545 -0.2337 0.2767 0.3846 3178169 Maybridge4_004125 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)CSc4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.4445 0.496 3178170 Maybridge4_004126 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)c4cccs4)cn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L13 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 3064777 Maybridge4_004127 FC(F)(F)c1ccnc(c1)c2ccc(s2)S(=O)(=O)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L14 compound treatment -0.067 -0.056361 -0.176 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.3747 0.4379 3064778 Maybridge4_004128 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)C(F)(F)F)C(=O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L15 compound treatment -0.222 -0.21136 -0.6601 1.056 1.0709 3.494 -0.222 -0.22545 -0.805 1.1714 0.3213 3178171 Maybridge4_004129 Cc1onc(c1NC(=O)OCCOc2cc(ccn2)C(F)(F)F)c3c(Cl)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L16 compound treatment 0.526 0.53664 1.6759 0.375 0.3899 1.3063 0.067 0.06355 0.2269 1.8528 0.867 3178172 Maybridge4_004130 CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L17 compound treatment 0.294 0.30464 0.9514 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.8287 0.7916 1466123 Maybridge4_004131 Clc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L18 compound treatment 0.235 0.24564 0.7671 0.235 0.2499 0.8373 0.267 0.26355 0.941 1.4696 0.9965 3178173 Maybridge4_004132 CS(=O)(=O)/C(=C/c1cccn1c2ccc(OC(F)(F)F)cc2)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L19 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.0439 -0.1135 3064779 Maybridge4_004133 Clc1ccc(C(=O)n2cc3COCCc3n2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L20 compound treatment 0.235 0.24564 0.7671 0.056 0.070904 0.2376 0.063 0.05955 0.2126 0.7028 0.846 3178174 Maybridge4_004134 CC(C)(C)c1cc(n(n1)c2ccc(cc2)C(=O)NN)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L21 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.6619 -0.7739 3064780 Maybridge4_004135 OC(=O)CCc1ccc(Cl)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.4285 0.6475 1339700 Maybridge4_004136 Cc1onc(c1c2nc(CSc3nc4ccccc4[nH]3)no2)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L23 mock treatment -0.2 -0.18936 -0.5914 -0.312 -0.2971 -0.9954 -0.062 -0.06545 -0.2337 -1.051 -0.8898 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 L24 mock treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.438 0.43455 1.5516 1.5442 0.8183 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M01 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.3453 -0.7375 3178175 Maybridge4_004137 CCc1ccc(cc1)S(=O)(=O)NC2CCCCNC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M02 compound treatment -0.133 -0.12236 -0.3821 -0.267 -0.2521 -0.8446 -0.214 -0.21745 -0.7764 -1.1565 -0.9564 3064835 Maybridge4_004138 CC/1Sc2ccc(Cl)cc2C(=O)\C1=C\N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M03 compound treatment 0.2 0.21064 0.6578 0.308 0.3229 1.0818 -0.071 -0.07445 -0.2658 0.8509 0.6577 3178176 Maybridge4_004139 O=S(=O)(N(Cc1ccccn1)Cc2ccccn2)c3ccc(nc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M04 compound treatment 0.2 0.21064 0.6578 0.462 0.4769 1.5978 0.308 0.30455 1.0874 1.9301 0.9454 3064836 Maybridge4_004140 Cn1cnnc1SCc2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M05 compound treatment 0.571 0.58164 1.8164 0.385 0.3999 1.3398 -0.078 -0.08145 -0.2908 1.6543 0.7269 3178177 Maybridge4_004141 O=C(N1CCCCCC1)c2ccc(nc2)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3064837 Maybridge4_004142 COC(=O)c1cc(C)cc(=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M07 compound treatment 0.067 0.077639 0.2425 0.286 0.3009 1.0081 0.071 0.06755 0.2412 0.8613 0.8091 3064839 Maybridge4_004143 Fc1ccc(cc1F)S(=O)(=O)NCc2ccc3OCCc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M08 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.1898 0.6125 1167482 Maybridge4_004144 Cc1nc(C)c(o1)c2ccnc(n2)C3(CC4CC5CC(C4)C3)C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M09 compound treatment -0.4 -0.38936 -1.2159 -0.286 -0.2711 -0.9082 -0.308 -0.31145 -1.112 -1.8684 -0.9931 3178178 Maybridge4_004145 CN(C)c1ccc(cc1)C(=O)NCc2nn(nc2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M10 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.5479 0.78 1335790 Maybridge4_004146 CN(C)c1c(F)cc(cc1F)C(=O)NC(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M11 compound treatment -0.187 -0.17636 -0.5508 0.118 0.1329 0.4453 -0.133 -0.13645 -0.4872 -0.3422 -0.3981 3178179 Maybridge4_004147 COc1ccc(OC)c(c1)S(=O)(=O)NCc2nn(nc2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M12 compound treatment -0.133 -0.12236 -0.3821 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.0451 0.0897 3064841 Maybridge4_004148 CN(C)c1c(/C=C(/C#N)\S(=O)(=O)C)cc(/C=C(/C#N)\S(=O)(=O)C)c(N(C)C)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M13 compound treatment -0.067 -0.056361 -0.176 0.154 0.1689 0.5659 -0.071 -0.07445 -0.2658 0.0716 0.1103 3178180 Maybridge4_004149 CSc1nsc(SC)c1C(=O)NC(=O)N2CCSCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M14 compound treatment -0.133 -0.12236 -0.3821 -0.4 -0.3851 -1.2902 -0.214 -0.21745 -0.7764 -1.4138 -0.91 1166894 Maybridge4_004150 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)N3CCSCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M15 compound treatment 0.188 0.19864 0.6203 0.154 0.1689 0.5659 0.143 0.13955 0.4983 0.9725 0.9961 3064844 Maybridge4_004151 COC(=O)c1sc(cc1CS(=O)(=O)c2cc(C)c(Cl)cc2C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M16 compound treatment -0.133 -0.12236 -0.3821 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.2479 0.273 3178181 Maybridge4_004152 Sc1nccc(n1)c2ccc(s2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M17 compound treatment -0.357 -0.34636 -1.0816 -0.308 -0.2931 -0.982 -0.308 -0.31145 -1.112 -1.8335 -0.9986 1462127 Maybridge4_004153 Fc1ccc(C(=O)Nc2ccc(cc2)c3cnco3)c(F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M18 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.7825 0.9255 3178182 Maybridge4_004154 Cc1ccccc1C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M19 compound treatment 0.267 0.27764 0.867 -0.231 -0.2161 -0.724 0.0 -0.0034497 -0.0123 0.0755 0.0668 1245747 Maybridge4_004155 Clc1ccc(cc1)C2=NCCc3sccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M20 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.214 0.21055 0.7518 0.7518 0.8868 3178183 Maybridge4_004156 Clc1ccc(OCc2ccsc2Cn3cccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M21 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 1431141 Maybridge4_004157 CCCC1N(CCc2sccc12)C(=O)c3cc(OC)cc(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M22 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 3178184 Maybridge4_004158 Clc1ccc(SC(=O)c2ccc(s2)c3cccs3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M23 mock treatment 0.133 0.14364 0.4486 -0.176 -0.1611 -0.5397 0.133 0.12955 0.4626 0.2144 0.2551 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 M24 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2916 0.8935 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N01 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 0.2 0.19655 0.7018 0.9536 0.9246 3064890 Maybridge4_004159 C/C(=N\O)/c1cc(c(s1)C(F)(F)F)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N02 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3835 0.8387 3178185 Maybridge4_004160 CC(C)(C)c1csc(n1)c2ccc(s2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N03 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.038 0.0696 3064891 Maybridge4_004161 FC(F)(F)c1sc(COC(=O)Nc2ccccc2)cc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N04 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.267 0.26355 0.941 0.8345 0.8288 3178186 Maybridge4_004162 FC(F)(F)c1ccc(Cl)c(c1)c2ccc(o2)C(C3C(=O)CCCC3=O)C4C(=O)CCCC4=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N05 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.214 0.21055 0.7518 0.7571 0.7189 3064893 Maybridge4_004163 COc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N06 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 0.071 0.06755 0.2412 0.6877 0.8668 3178187 Maybridge4_004164 Cc1noc(C)c1C(=O)n2cc3CSc4ccc(F)cc4-c3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N07 compound treatment -0.077 -0.066361 -0.2072 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 -0.0954 -0.2089 3064894 Maybridge4_004165 FC(F)(F)/C(=C(\C#N)/c1ccccc1)/Oc2ccc(C#N)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N08 compound treatment 0.625 0.63564 1.985 0.2 0.2149 0.72 0.467 0.46355 1.6551 2.5173 0.9383 3178188 Maybridge4_004166 Cc1oc(N)c(c1C)S(=O)(=O)/C(=C/c2cc(Cl)cc(Cl)c2)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N09 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.3725 0.4537 3178189 Maybridge4_004167 CCOC(=O)c1ccc2C(=O)/C(=C/c3ccc(Cl)cc3Cl)/CCc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N10 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0393 0.1271 1967416 Maybridge4_004168 OC(=O)CCC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N11 compound treatment 0.214 0.22464 0.7015 0.353 0.3679 1.2326 0.133 0.12955 0.4626 1.3837 0.9276 3064896 Maybridge4_004169 Clc1ccc(SCc2csc(n2)c3ccsc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N12 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3799 0.6103 3178190 Maybridge4_004170 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)/C=C/c4ccccc4)cn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N13 compound treatment -0.062 -0.051361 -0.1604 -0.143 -0.1281 -0.4292 0.143 0.13955 0.4983 -0.0527 -0.0779 3064897 Maybridge4_004171 CN(C)/C=N/C(=S)N1CCOCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N14 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 3178191 Maybridge4_004172 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCc4c([nH]c5ccccc45)C3C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N15 compound treatment -0.187 -0.17636 -0.5508 -0.2 -0.1851 -0.6201 -0.133 -0.13645 -0.4872 -0.9573 -0.9952 1192815 Maybridge4_004173 O=C(NC(=S)Nc1ccncc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N16 compound treatment -0.25 -0.23936 -0.7475 -0.467 -0.4521 -1.5147 -0.238 -0.24145 -0.8621 -1.8038 -0.9512 3064898 Maybridge4_004174 CS(=O)(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N17 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.2736 0.455 1131475 Maybridge4_004175 Clc1ccc(NC(=O)N2CCC(CC2)C(=O)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N18 compound treatment 0.25 0.26064 0.8139 0.067 0.081904 0.2744 0.333 0.32955 1.1767 1.3077 0.8976 1346023 Maybridge4_004176 Cc1ccc(cc1)S(=O)(=O)NC(=O)Oc2ccc(cc2)c3csnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N19 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 3178192 Maybridge4_004177 S=C(SCc1ncon1)N2CCSCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N20 compound treatment -0.4 -0.38936 -1.2159 0.118 0.1329 0.4453 -0.143 -0.14645 -0.5229 -0.7468 -0.5348 3178193 Maybridge4_004178 Cc1ccc(C)n1CCSCc2c(C)cc(C)cc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N21 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4377 0.9982 1202142 Maybridge4_004179 CCOC(=O)c1c(C)nn(c1C)c2ncccc2NC(=O)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N22 compound treatment 0.0 0.010639 0.0332 0.278 0.2929 0.9813 0.1 0.09655 0.3447 0.7848 0.7541 1591050 Maybridge4_004180 CCOC(=O)c1[nH]c2ccc(cc2c1CCC(=O)O)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N23 mock treatment 0.933 0.94364 2.9469 0.625 0.6399 2.1439 1.063 1.0596 3.6723 5.0593 0.9779 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 N24 mock treatment 0.063 0.073639 0.23 0.294 0.3089 1.0349 0.313 0.30955 1.1053 1.3684 0.8935 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O01 compound treatment -0.375 -0.36436 -1.1379 0.375 0.3899 1.3063 -0.2 -0.20345 -0.7264 -0.3222 -0.1715 3178270 Maybridge4_004181 COc1cc2CCN(Cc2cc1OC)C(=O)c3sc(nc3C)c4cnccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1317839 Maybridge4_004182 CC(C)(C)c1ccc(s1)C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O03 compound treatment -0.1 -0.089361 -0.2791 -0.143 -0.1281 -0.4292 0.263 0.25955 0.9267 0.1262 0.1192 3064900 Maybridge4_004183 COc1ccc(cc1)n2ncc(C(=O)Nc3ccc4nccnc4c3)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O04 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.1446 0.2712 3178271 Maybridge4_004184 N/C(=N/O)/c1cnc2SCCn2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O05 compound treatment 0.059 0.069639 0.2175 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.5509 0.9299 3178272 Maybridge4_004185 O=C(N1CCSCC1)c2ccc(nc2)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O06 compound treatment 0.056 0.066639 0.2081 -0.053 -0.038096 -0.1276 0.176 0.17255 0.6161 0.4022 0.6069 3064901 Maybridge4_004186 NC(=S)c1ccc(cc1Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O07 compound treatment -0.187 -0.17636 -0.5508 0.063 0.077904 0.261 -0.143 -0.14645 -0.5229 -0.4692 -0.5843 3178273 Maybridge4_004187 O=S(=O)(NCc1ccc(cc1)c2cccs2)c3ccc(nc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O08 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.071 -0.07445 -0.2658 -0.2254 -0.7249 3064932 Maybridge4_004188 CN(C)c1ccc(/C=C(\C#N)/S(=O)(=O)C)c(F)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O09 compound treatment 0.25 0.26064 0.8139 0.2 0.2149 0.72 0.125 0.12155 0.434 1.1362 0.971 3178274 Maybridge4_004189 Cc1nn(nc1CNC(=O)c2cccs2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O10 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 -0.25 -0.25345 -0.905 0.5086 0.3177 3178275 Maybridge4_004190 CN(C)c1c(F)cc(cc1F)C(=O)NC(=O)NC2=NCCS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 3064933 Maybridge4_004191 Cc1noc(C)c1NC(=O)NCc2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O12 compound treatment 0.125 0.13564 0.4236 0.111 0.1259 0.4218 0.125 0.12155 0.434 0.7387 0.9999 3064934 Maybridge4_004192 NNC(=O)c1cc2sccc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O13 compound treatment 0.0 0.010639 0.0332 0.529 0.5439 1.8222 -0.133 -0.13645 -0.4872 0.79 0.4187 3178276 Maybridge4_004193 CSc1nsc(SC)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O14 compound treatment 0.235 0.24564 0.7671 -0.125 -0.1101 -0.3689 -0.333 -0.33645 -1.2013 -0.4636 -0.3149 1408005 Maybridge4_004194 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)Nc3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O15 compound treatment -0.255 -0.24436 -0.7631 -0.223 -0.2081 -0.6972 -0.243 -0.24645 -0.88 -1.3511 -0.9953 3064936 Maybridge4_004195 COC(=O)c1sc(cc1CS(=O)(=O)c2ccccn2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O16 compound treatment 0.294 0.30464 0.9514 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.9585 0.8275 3178277 Maybridge4_004196 COc1ccc(cc1OC)S(=O)(=O)n2nccc2c3ccc(s3)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O17 compound treatment 0.1 0.11064 0.3455 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.0368 -0.0809 3064939 Maybridge4_004197 Clc1ccc(NC(=S)Nc2ccc(cc2)c3csnn3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O18 compound treatment -0.111 -0.10036 -0.3134 0.056 0.070904 0.2376 -0.025 -0.02845 -0.1016 -0.1024 -0.2522 3178278 Maybridge4_004198 Clc1cccc(Cl)c1C(=O)NCc2ccc(s2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O19 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.2699 -0.4519 3064941 Maybridge4_004199 CNC(=S)N1CCc2sccc2C1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 3178279 Maybridge4_004200 CS/C(=N\C#N)/NCc1sccc1COc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O21 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.0743 0.1431 1659450 Maybridge4_004201 O=C(NC(=O)c1ccc(cc1)c2csnn2)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O22 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.3087 0.5716 3178280 Maybridge4_004202 CN(C)/C=N\C(=S)c1sccc1CSc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O23 mock treatment -0.4 -0.38936 -1.2159 -0.267 -0.2521 -0.8446 -0.467 -0.47045 -1.6798 -2.1595 -0.9644 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 O24 mock treatment -0.159 -0.14836 -0.4633 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.474 -0.8201 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P01 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.3251 0.5861 1411380 Maybridge4_004203 COC(=O)c1cc(=O)n2ccccc2c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P02 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.768 0.9348 3178281 Maybridge4_004204 CN(C)/C=N/C(=S)c1ccc(s1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P03 compound treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 -0.187 -0.19045 -0.68 -0.6846 -0.8784 3178282 Maybridge4_004205 CCOC(=O)c1c(CS(=O)(=O)Cc2ccc(Cl)cc2)oc3c(F)c(F)c(F)c(F)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P04 compound treatment -0.412 -0.40136 -1.2534 0.471 0.4859 1.6279 0.267 0.26355 0.941 0.7595 0.3361 1195874 Maybridge4_004206 COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)C(C)(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P05 compound treatment 0.118 0.12864 0.4017 0.238 0.2529 0.8473 0.133 0.12955 0.4626 0.9882 0.9451 3178283 Maybridge4_004207 COC(=O)c1sc(c(c1S(=O)(=O)NC(C)(C)C)c2ccccc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P06 compound treatment -0.529 -0.51836 -1.6188 -0.176 -0.1611 -0.5397 -0.267 -0.27045 -0.9657 -1.8037 -0.92 3064943 Maybridge4_004208 OC1=C(C(=O)c2ccccc12)c3cc(Cl)cc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P07 compound treatment -0.235 -0.22436 -0.7007 -0.211 -0.1961 -0.657 -0.118 -0.12145 -0.4336 -1.0342 -0.9814 3064944 Maybridge4_004209 CSc1ccc(/C=C\2/C(=NN(C)C2=O)C)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P08 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.042 -0.1049 1179765 Maybridge4_004210 Cc1noc(C)c1NC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P09 compound treatment 0.25 0.26064 0.8139 0.438 0.4529 1.5174 0.188 0.18455 0.6589 1.7264 0.9364 3064945 Maybridge4_004211 FC(F)(F)Oc1ccc(NC(=O)C=C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P10 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2844 0.8966 3178284 Maybridge4_004212 CC(C)(C)SCc1cccc(c1)C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P11 compound treatment 0.063 0.073639 0.23 -0.25 -0.2351 -0.7876 -0.125 -0.12845 -0.4586 -0.5868 -0.6242 3178285 Maybridge4_004213 OC(=O)c1cccnc1C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P12 compound treatment 0.333 0.34364 1.0731 0.125 0.1399 0.4687 0.375 0.37155 1.3266 1.6561 0.9359 3178286 Maybridge4_004214 O/N=C/c1ccc(Cl)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P13 compound treatment 0.0 0.010639 0.0332 -0.333 -0.3181 -1.0657 -0.062 -0.06545 -0.2337 -0.731 -0.6697 3178287 Maybridge4_004215 CC(C)(C)NC(=O)N1CCN(CC1)c2cc(ccn2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P14 compound treatment 0.063 0.073639 0.23 0.353 0.3679 1.2326 -0.059 -0.06245 -0.223 0.7157 0.562 3064989 Maybridge4_004216 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=S)NCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P15 compound treatment -0.412 -0.40136 -1.2534 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -1.025 -0.7575 3178288 Maybridge4_004217 CN(C(=S)NC(=O)c1ccccc1)c2ccc(OC(F)(F)F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P16 compound treatment 0.278 0.28864 0.9014 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.268 0.2612 3064991 Maybridge4_004218 FC(F)(F)c1ccc(nc1)N2CCN(CC2)C(=O)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P17 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 -0.294 -0.29745 -1.0621 -0.2641 -0.2202 3178289 Maybridge4_004219 Cc1cc(C)n(n1)c2ccc(cc2)n3cccc3/C=C(/C#N)\S(=O)(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P18 compound treatment 0.167 0.17764 0.5547 0.158 0.1729 0.5793 0.0 -0.0034497 -0.0123 0.6476 0.8073 3178290 Maybridge4_004220 OC(=O)CCCC(=O)Nc1ccccc1SCc2noc(n2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P19 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.118 0.11455 0.409 0.4843 0.8641 1467411 Maybridge4_004221 Fc1ccc(CSC(=S)N2CCN(CC2)C(=S)SCc3ccc(F)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P20 compound treatment -0.176 -0.16536 -0.5164 0.059 0.073904 0.2476 -0.158 -0.16145 -0.5765 -0.488 -0.6006 3064993 Maybridge4_004222 CC(C)n1nc(cc1C(C)(C)C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P21 compound treatment -0.467 -0.45636 -1.4252 -0.333 -0.3181 -1.0657 -0.375 -0.37845 -1.3513 -2.2183 -0.9928 3178291 Maybridge4_004223 Cn1nc(c(c1N2C(=O)C3C4CC(C=C4)C3C2=O)c5ccccc5)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P22 compound treatment 0.25 0.26064 0.8139 0.25 0.2649 0.8875 0.25 0.24655 0.8803 1.4906 0.9993 3178292 Maybridge4_004224 COC(=O)c1cc(/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)cn1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P23 mock treatment -0.187 -0.17636 -0.5508 -0.187 -0.1721 -0.5766 -0.25 -0.25345 -0.905 -1.1733 -0.9728 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2060 P24 mock treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.059 0.05555 0.1983 0.7649 0.9197 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A01 compound treatment -0.167 -0.15636 -0.4883 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -0.7438 -0.8025 1382867 Maybridge4_004225 C1Oc2ccc(cc2O1)C3Nc4ccccc4S3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A02 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.4755 -0.8273 3064994 Maybridge4_004226 CN(C)C(=O)Oc1nnc(SCc2ccc(C)cc2)n1c3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A03 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 -0.357 -0.36045 -1.287 -0.1786 -0.1222 1421127 Maybridge4_004227 Cc1c(cc(c2ccccc2)n1c3ccccc3)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A04 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 -0.214 -0.21745 -0.7764 -0.5492 -0.6827 3178293 Maybridge4_004228 CC(C)Sc1nnc(OC(=O)N(C)C)n1c2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A05 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.86 0.931 1234864 Maybridge4_004229 N#Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C4SCCS4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A06 compound treatment -1.0 -0.98936 -3.0897 -0.786 -0.7711 -2.5834 -0.533 -0.53645 -1.9154 -4.3812 -0.9824 3178294 Maybridge4_004230 CSc1nnc(O)c2cc(C)nn12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A07 compound treatment -0.267 -0.25636 -0.8006 -0.067 -0.052096 -0.1745 -0.214 -0.21745 -0.7764 -1.0113 -0.8959 3064995 Maybridge4_004231 Cc1ccc(cc1)c2csc(COC(=O)C(C)(C)C)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A08 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.214 0.21055 0.7518 0.9636 0.9704 3178295 Maybridge4_004232 Fc1ccc(Cn2ccnc2c3ccc(cc3)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A09 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 3064997 Maybridge4_004233 CCn1nc(C)c(Br)c1c2nc(no2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A10 compound treatment 0.333 0.34364 1.0731 0.467 0.4819 1.6145 0.267 0.26355 0.941 2.095 0.9722 3178296 Maybridge4_004234 Cc1nc(C)c(s1)c2nnc(S)n2c3ccccc3C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A11 compound treatment -0.2 -0.18936 -0.5914 -0.235 -0.2201 -0.7374 -0.267 -0.27045 -0.9657 -1.3247 -0.9803 1124397 Maybridge4_004235 Cc1oc(cc1c2cc(N)n(n2)c3ccc(cc3)S(=O)(=O)N)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A12 compound treatment 0.067 0.077639 0.2425 -0.176 -0.1611 -0.5397 0.188 0.18455 0.6589 0.2088 0.2358 3064998 Maybridge4_004236 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A13 compound treatment -0.071 -0.060361 -0.1885 -0.167 -0.1521 -0.5096 -0.077 -0.08045 -0.2872 -0.5689 -0.9256 3178384 Maybridge4_004237 Cc1n(CCSCc2c(F)cccc2Cl)c(c3ccccc3)c4cn[nH]c(=O)c14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A14 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.4755 -0.8273 1628717 Maybridge4_004238 NNC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A15 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2172 -0.6909 3064999 Maybridge4_004239 CCN(CC)c1cnn(c2ccc(cc2)C(F)(F)F)c(=O)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A16 compound treatment 0.429 0.43964 1.3729 -0.154 -0.1391 -0.466 -0.143 -0.14645 -0.5229 0.2217 0.1439 1426168 Maybridge4_004240 NNC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A17 compound treatment 0.176 0.18664 0.5829 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.287 0.9801 1381395 Maybridge4_004241 COC(=O)c1ccc(o1)S(=O)(=O)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A18 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.125 0.12155 0.434 0.815 0.9961 3065000 Maybridge4_004242 CC(C)n1c(S)nc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A19 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 -0.067 -0.07045 -0.2515 0.3167 0.3921 3065124 Maybridge4_004243 CC(C)(C)c1nnc(S)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A20 compound treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.7066 -0.8245 1241496 Maybridge4_004244 CC(C)(C)c1ccc(cc1)c2noc(CCn3c(=O)oc4ccccc34)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3178385 Maybridge4_004245 CC(Oc1ccc(Cl)cc1Cl)/C(=N/O)/N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A22 compound treatment -0.2 -0.18936 -0.5914 -0.357 -0.3421 -1.1461 -0.429 -0.43245 -1.5441 -1.8946 -0.9417 3178386 Maybridge4_004246 Cc1cc(no1)c2nnc(o2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A23 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.4731 -0.7616 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 A24 mock treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.3081 -0.7945 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B01 compound treatment 0.294 0.30464 0.9514 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.9825 0.8962 3065125 Maybridge4_004247 Cc1nc(sc1C(=O)Sc2ccc(C)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3178387 Maybridge4_004248 CCOC(=O)c1cc2c(NCc3ccc(Cl)cc3Cl)nccc2nc1C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B03 compound treatment 0.25 0.26064 0.8139 0.143 0.1579 0.529 0.133 0.12955 0.4626 1.0424 0.9694 3065126 Maybridge4_004249 NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B04 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 -0.154 -0.15745 -0.5622 -0.1392 -0.2201 3178388 Maybridge4_004250 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B05 compound treatment -0.2 -0.18936 -0.5914 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.4686 -0.7474 1700962 Maybridge4_004251 COC(=O)c1c(C)nn(C(=O)c2ccc(C)cc2)c1c3cc(C)on3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B06 compound treatment 0.125 0.13564 0.4236 0.286 0.3009 1.0081 0.077 0.07355 0.2626 0.9782 0.8698 3178389 Maybridge4_004252 Cc1nc2ccccn2c1c3ccnc(S)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B07 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1689 0.6495 3065128 Maybridge4_004253 Cc1nc(cs1)c2c(C)onc2C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B08 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.5569 0.8445 3178390 Maybridge4_004254 CC(O)c1cc(no1)c2ccc(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B09 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.0174 -0.0326 3065129 Maybridge4_004255 CN(C)/C=C/C(=O)c1csc(C)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B10 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3065175 Maybridge4_004256 Cc1onc(c1c2ccnn2C(=O)c3ccc(Cl)cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B11 compound treatment 0.067 0.077639 0.2425 0.25 0.2649 0.8875 0.067 0.06355 0.2269 0.7834 0.8267 3178391 Maybridge4_004257 Cc1ccc(cc1)C(=O)Sc2ncc(cc2Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B12 compound treatment -0.125 -0.11436 -0.3571 -0.312 -0.2971 -0.9954 0.2 0.19655 0.7018 -0.3757 -0.296 3065177 Maybridge4_004258 COC(OC)c1nc(SCC#N)c(C#N)cc1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B13 compound treatment -0.118 -0.10736 -0.3353 -0.133 -0.1181 -0.3957 -0.062 -0.06545 -0.2337 -0.5569 -0.9791 3178392 Maybridge4_004259 Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc3nnc(n3C)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B14 compound treatment -0.187 -0.17636 -0.5508 0.706 0.7209 2.4152 0.071 0.06755 0.2412 1.2157 0.4884 3065178 Maybridge4_004260 Cc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B15 compound treatment -0.533 -0.52236 -1.6313 -0.267 -0.2521 -0.8446 -0.286 -0.28945 -1.0335 -2.0261 -0.9613 3178393 Maybridge4_004261 FC(F)(F)c1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B16 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 3065180 Maybridge4_004262 Cc1noc2ncnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B17 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 0.083 0.07955 0.284 0.0631 0.1783 3178394 Maybridge4_004263 Cn1c(SCC(=O)c2ccccc2)nnc1C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B18 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.3098 -0.5158 1443847 Maybridge4_004264 COc1ccc(cc1)c2csc(n2)c3c(C)noc3N(C(=O)C)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B19 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.091 -0.09445 -0.3372 -0.4233 -0.7741 3065181 Maybridge4_004265 COCc1nc(SCC(=O)OC)c(C#N)cc1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B20 compound treatment -0.4 -0.38936 -1.2159 -0.25 -0.2351 -0.7876 -0.429 -0.43245 -1.5441 -2.0482 -0.9674 3178395 Maybridge4_004266 Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1c3ncc(cc3Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B21 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.8082 0.9349 3065182 Maybridge4_004267 Cc1ccc(CSc2cnc(C)nc2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B22 compound treatment -0.143 -0.13236 -0.4134 -0.067 -0.052096 -0.1745 -0.214 -0.21745 -0.7764 -0.7877 -0.8784 1614331 Maybridge4_004268 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(c1C#N)n3cccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B23 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.4127 0.8241 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 B24 mock treatment -0.187 -0.17636 -0.5508 -0.562 -0.5471 -1.8329 -0.214 -0.21745 -0.7764 -1.8245 -0.8834 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C01 compound treatment 0.067 0.077639 0.2425 -0.2 -0.1851 -0.6201 -0.154 -0.15745 -0.5622 -0.5426 -0.6227 3065184 Maybridge4_004269 COc1cc(/C=C(\C#N)/c2ccc(C)cc2)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C02 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.5054 0.9373 1173149 Maybridge4_004270 CN(C)C(=O)n1c(SCc2ccccc2)nnc1c3ccc(cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C03 compound treatment 0.412 0.42264 1.3199 0.389 0.4039 1.3532 -0.125 -0.12845 -0.4586 1.2785 0.6573 3065185 Maybridge4_004271 Cc1c(cc(c2ccccc2)n1CCSc3cc(nc4ccccc34)C(F)(F)F)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C04 compound treatment -0.059 -0.048361 -0.151 -0.316 -0.3011 -1.0088 -0.2 -0.20345 -0.7264 -1.089 -0.8696 3178396 Maybridge4_004272 CN/C(=C(\C(=O)OC)/C(=O)c1ccc(Cl)cc1Cl)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C05 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.3792 0.8515 1218418 Maybridge4_004273 CCOC(=O)c1cc(n(c1C)c2ccc(cc2)N3CCOCC3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C06 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.2821 -0.5523 3065186 Maybridge4_004274 CCOC(=O)c1cc(C)nn1C(=O)c2c(F)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C07 compound treatment 0.409 0.41964 1.3105 1.407 1.4219 3.9899 0.15 0.14655 0.5233 3.3623 0.7945 3178397 Maybridge4_004275 CCOC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C08 compound treatment 0.647 0.65764 2.0537 0.563 0.5779 1.9361 0.438 0.43455 1.5516 3.1994 0.9933 3065189 Maybridge4_004276 C/N=c/1\scc(C)n1NC(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C09 compound treatment 0.133 0.14364 0.4486 -0.25 -0.2351 -0.7876 -0.2 -0.20345 -0.7264 -0.6152 -0.5296 1159039 Maybridge4_004277 CSCCn1c(C)c(cc1c2ccccc2)C(=O)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C10 compound treatment -0.2 -0.18936 -0.5914 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.2145 0.2248 3178398 Maybridge4_004278 CN(C)/C=N/c1sc(C)c(C)c1C(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C11 compound treatment -0.062 -0.051361 -0.1604 0.333 0.3479 1.1656 -0.187 -0.19045 -0.68 0.1877 0.1382 1508854 Maybridge4_004279 Cc1oc(cc1c2cc(N)n(n2)c3ccc(I)cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C12 compound treatment 0.294 0.30464 0.9514 0.235 0.2499 0.8373 0.067 0.06355 0.2269 1.1637 0.9038 3178399 Maybridge4_004280 FC(F)(F)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C13 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.1652 0.9031 3065228 Maybridge4_004281 CCOC(=O)c1c(C)n(c(C)c1S(=O)(=O)Nc2ccc(Cl)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C14 compound treatment -0.176 -0.16536 -0.5164 -0.222 -0.2071 -0.6938 0.038 0.03455 0.1234 -0.6275 -0.7182 1718696 Maybridge4_004282 NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C15 compound treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 -0.187 -0.19045 -0.68 -0.5593 -0.7877 3065230 Maybridge4_004283 Clc1ccc(OCc2nc(CSc3cccs3)no2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C16 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.4 0.39655 1.4159 0.8732 0.6042 3178400 Maybridge4_004284 CCOC(=O)c1csc(n1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C17 compound treatment -0.125 -0.11436 -0.3571 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.8062 -0.8951 3178401 Maybridge4_004285 OC1(CC(=NN1)/C=C/c2ccc3OCOc3c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C18 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.6118 0.9615 3065232 Maybridge4_004286 CCn1nc(C)cc1C(=O)Sc2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C19 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.133 0.12955 0.4626 0.2068 0.4274 3065234 Maybridge4_004287 CC(C)(C)c1nnc(SCC=C)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C20 compound treatment 0.118 0.12864 0.4017 -0.187 -0.1721 -0.5766 0.267 0.26355 0.941 0.4423 0.3766 1140041 Maybridge4_004288 CCOC(=O)c1sc(nc1OCc2c(Cl)cccc2Cl)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C21 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.5668 0.7657 3065235 Maybridge4_004289 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nc(S)n[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C22 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.051 0.1705 3178402 Maybridge4_004290 Oc1nnc(SCc2nnc(o2)c3ccc(Cl)cc3)n1C4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C23 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.176 0.17255 0.6161 0.2896 0.4565 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 C24 mock treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 -0.187 -0.19045 -0.68 -0.5651 -0.7936 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D01 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.5185 0.9592 3178403 Maybridge4_004291 Cc1nc(sc1C(=O)Sc2ccc(Cl)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D02 compound treatment 0.125 0.13564 0.4236 -0.111 -0.096096 -0.3219 -0.294 -0.29745 -1.0621 -0.5545 -0.4668 3065236 Maybridge4_004292 ON/C=N\c1nonc1c2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D03 compound treatment -0.056 -0.045361 -0.1417 0.111 0.1259 0.4218 0.059 0.05555 0.1983 0.2763 0.5671 3178404 Maybridge4_004293 CC(C)(C)c1nnc(o1)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D04 compound treatment -0.55 -0.53936 -1.6844 0.294 0.3089 1.0349 1.133 1.1296 3.7917 1.8142 0.4243 1440627 Maybridge4_004294 CCOC(=O)c1c(C)noc1c2csc(Nc3c(C)cc(C)cc3C)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D05 compound treatment 0.222 0.23264 0.7265 0.25 0.2649 0.8875 0.25 0.24655 0.8803 1.4401 0.996 3178405 Maybridge4_004295 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)Nc3cccc(Cl)c3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D06 compound treatment 0.056 0.066639 0.2081 0.105 0.1199 0.4017 0.059 0.05555 0.1983 0.4666 0.9445 3065237 Maybridge4_004296 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D07 compound treatment 0.0 0.010639 0.0332 -0.3 -0.2851 -0.9552 0.188 0.18455 0.6589 -0.1518 -0.1308 3178406 Maybridge4_004297 CC(C)(C)C(=O)CSc1nnc(o1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D08 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3835 0.8387 1286523 Maybridge4_004298 Clc1cc(Cl)cc(OCc2nc(cs2)c3cc(no3)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D09 compound treatment 0.529 0.53964 1.6852 0.813 0.8279 2.7737 0.235 0.23155 0.8268 3.0517 0.9112 3178492 Maybridge4_004299 Cc1cc(no1)c2onc(C)c2C(=O)NC(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D10 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.187 -0.19045 -0.68 -0.3345 -0.4485 3065285 Maybridge4_004300 Cc1onc(c1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D11 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 0.4221 0.5899 3178493 Maybridge4_004301 Cc1ccc(CSc2ncc(cc2Cl)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D12 compound treatment 0.125 0.13564 0.4236 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.481 0.8044 3065286 Maybridge4_004302 Cc1onc(c1c2ccnc(S)n2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D13 compound treatment -0.706 -0.69536 -2.1715 -0.412 -0.3971 -1.3304 -0.611 -0.61445 -2.1939 -3.2885 -0.9783 3178494 Maybridge4_004303 Cc1cc(no1)C(=O)NN2C3CSC2CS3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D14 compound treatment -0.25 -0.23936 -0.7475 -0.118 -0.1031 -0.3454 -0.176 -0.17945 -0.6407 -1.0009 -0.9593 3178495 Maybridge4_004304 CC(=O)Nc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D15 compound treatment 0.158 0.16864 0.5266 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.4474 0.7919 3065290 Maybridge4_004305 CN(C)C(=O)Oc1nc(nc(C)c1Oc2cccc(c2)C(F)(F)F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D16 compound treatment 0.278 0.28864 0.9014 0.176 0.1909 0.6396 0.294 0.29055 1.0374 1.4886 0.982 3178496 Maybridge4_004306 Cc1noc2ncnc(SCc3ccc(Cl)cc3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D17 compound treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0025 -0.0038 3065291 Maybridge4_004307 Cn1ccnc1SCC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D18 compound treatment 0.0 0.010639 0.0332 -0.05 -0.035096 -0.1176 -0.176 -0.17945 -0.6407 -0.4186 -0.6418 1501067 Maybridge4_004308 CCOC(=O)c1cnc(COc2ccc(cc2)C(C)(C)C)nc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D19 compound treatment 0.733 0.74364 2.3223 0.6 0.6149 2.0601 0.429 0.42555 1.5194 3.4074 0.9859 3065292 Maybridge4_004309 Cc1c(Sc2ccc(Cl)cc2)cnn1C(=O)Nc3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D20 compound treatment 0.056 0.066639 0.2081 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.0943 -0.2757 3178497 Maybridge4_004310 FC(F)(F)c1cnc(c2nnc(SCC#N)n2c3ccc(Cl)cc3)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D21 compound treatment 0.059 0.069639 0.2175 0.267 0.2819 0.9445 0.063 0.05955 0.2126 0.7936 0.7998 3178498 Maybridge4_004311 Cc1ccc(CSc2nc(C)c(Oc3cccc(c3)C(F)(F)F)c(=O)n2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D22 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.125 0.12155 0.434 0.534 0.9601 3065294 Maybridge4_004312 FC(F)(F)C1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D23 mock treatment -0.312 -0.30136 -0.9411 -0.125 -0.1101 -0.3689 -0.765 -0.76845 -2.7438 -2.3404 -0.8004 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 D24 mock treatment 0.0 0.010639 0.0332 -0.278 -0.2631 -0.8814 -0.118 -0.12145 -0.4336 -0.7401 -0.753 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E01 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.2784 -0.7558 3065295 Maybridge4_004313 CSc1scc(N)c1S(=O)(=O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E02 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.4278 0.5934 3178499 Maybridge4_004314 Cc1cc(nn1C)C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E03 compound treatment 0.313 0.32364 1.0107 0.2 0.2149 0.72 0.333 0.32955 1.1767 1.6786 0.9816 3178500 Maybridge4_004315 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E04 compound treatment -0.133 -0.12236 -0.3821 0.286 0.3009 1.0081 -0.071 -0.07445 -0.2658 0.2079 0.1873 3065296 Maybridge4_004316 C(Oc1ccc(cc1)C2SCCS2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E05 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1434 0.2947 1532983 Maybridge4_004317 Clc1ccc(cc1Cl)c2csc(CC#N)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E06 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4188 0.8291 3178501 Maybridge4_004318 Cc1cc(CSc2cc(C)c(Cl)cc2C)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E07 compound treatment 0.286 0.29664 0.9264 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.6947 0.7274 3178502 Maybridge4_004319 CC(C)OC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E08 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.5634 0.662 3065298 Maybridge4_004320 C/N=c/1\scc(C)n1\N=C\c2c(Cl)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E09 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1516019 Maybridge4_004321 Cc1noc(C)c1c2nc(no2)c3c(Cl)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E10 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 -0.071 -0.07445 -0.2658 0.6691 0.6404 1538780 Maybridge4_004322 NNC(=O)Cc1csc(n1)c2cccc(c2)n3cccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E11 compound treatment 0.467 0.47764 1.4916 0.438 0.4529 1.5174 -0.071 -0.07445 -0.2658 1.5838 0.7386 1280770 Maybridge4_004323 Cc1oc(cc1C(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E12 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.063 0.05955 0.2126 -0.1697 -0.292 3065299 Maybridge4_004324 Clc1ccc(cc1)S(=O)(=O)Cc2nc(CSc3ccccn3)cs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E13 compound treatment -0.143 -0.13236 -0.4134 0.083 0.097904 0.328 -0.154 -0.15745 -0.5622 -0.3738 -0.4849 1082796 Maybridge4_004325 CC(C)(C)C(=O)CN1C(=O)c2ccccc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E14 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.059 0.05555 0.1983 0.1388 0.3886 1345163 Maybridge4_004326 Clc1cccc(Cl)c1Cc2nc(NC(=O)NN3CCOCC3)cs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E15 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4126 0.8421 3065350 Maybridge4_004327 FC(F)(F)Oc1ccc(/C=C/C(=O)Nc2ccc3[nH]cc(C#N)c3c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E16 compound treatment -0.071 -0.060361 -0.1885 -0.077 -0.062096 -0.208 -0.357 -0.36045 -1.287 -0.972 -0.7379 3178503 Maybridge4_004328 NNC(=O)c1csc(n1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E17 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 3178504 Maybridge4_004329 CC1=CSC2SC(=C(C)C21)C3=NNC(O)(C3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E18 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.8521 0.9977 3065351 Maybridge4_004330 Cc1nc(COc2cccc(Cl)c2)sc1c3ccnn3C(=O)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E19 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.2434 -0.3155 3178505 Maybridge4_004331 CC(C)(C)c1nc2scc(c3ccc(Cl)cc3)n2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E20 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1426 0.2759 1595891 Maybridge4_004332 Clc1ccc(SC(=O)CCn2c(=O)oc3ccccc23)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E21 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.8163 0.8153 3178506 Maybridge4_004333 NNC(=O)c1nc(no1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E22 compound treatment -0.067 -0.056361 -0.176 0.286 0.3009 1.0081 0.143 0.13955 0.4983 0.7681 0.6748 3065354 Maybridge4_004334 Cc1nc(cs1)C(=S)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E23 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 E24 mock treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.4057 0.9978 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F01 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 1669430 Maybridge4_004335 Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F02 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 1470635 Maybridge4_004336 CCOC(=O)c1cc(on1)c2csc(CS(=O)(=O)C)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F03 compound treatment -0.687 -0.67636 -2.1122 -0.667 -0.6521 -2.1847 -0.308 -0.31145 -1.112 -3.1229 -0.9651 3178507 Maybridge4_004337 FC(F)(F)c1ccnc(Oc2ccc(cc2)C3=NCCS3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F04 compound treatment -0.067 -0.056361 -0.176 0.286 0.3009 1.0081 -0.071 -0.07445 -0.2658 0.3269 0.3092 3065356 Maybridge4_004338 Cc1n[nH]c(=O)c2nc(sc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F05 compound treatment -0.5 -0.48936 -1.5282 -0.154 -0.1391 -0.466 0.077 0.07355 0.2626 -0.9998 -0.6175 3178508 Maybridge4_004339 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)NN3CCCCC3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F06 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.462 0.597 3178509 Maybridge4_004340 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F07 compound treatment -0.077 -0.066361 -0.2072 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.6133 -0.6597 3065357 Maybridge4_004341 Cc1nnsc1c2onc(C)c2C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F08 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.286 0.28255 1.0089 0.8877 0.7895 3065359 Maybridge4_004342 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(cc4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F09 compound treatment 0.056 0.066639 0.2081 0.706 0.7209 2.4152 -0.187 -0.19045 -0.68 1.122 0.4456 1733300 Maybridge4_004343 Sc1nccc(n1)c2csc(COc3ccccc3Cl)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F10 compound treatment -0.071 -0.060361 -0.1885 -0.267 -0.2521 -0.8446 -0.071 -0.07445 -0.2658 -0.7499 -0.8284 3178510 Maybridge4_004344 Cc1onc(c1c2csc(Nc3ccccc3Cl)n2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F11 compound treatment -0.824 -0.81336 -2.54 -1.235 -1.2201 -4.0877 -0.75 -0.75345 -2.6902 -5.3797 -0.9757 3178511 Maybridge4_004345 COC(=O)c1sccc1NC(=O)C2CCCS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F12 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.0527 -0.1649 3065409 Maybridge4_004346 COC(OC)c1c(cnn1C(=O)Nc2ccccc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F13 compound treatment 0.294 0.30464 0.9514 0.2 0.2149 0.72 0.067 0.06355 0.2269 1.096 0.9024 3178512 Maybridge4_004347 CCOC(=O)c1nn(cc(Sc2nnc(n2C)C(F)(F)F)c1=O)c3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F14 compound treatment 0.313 0.32364 1.0107 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.8818 0.773 3065410 Maybridge4_004348 Cc1cc(no1)c2c(C(=O)Sc3ccccc3)c(C)nn2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F15 compound treatment -0.4 -0.38936 -1.2159 -0.25 -0.2351 -0.7876 -0.231 -0.23445 -0.8371 -1.6401 -0.9802 3178513 Maybridge4_004349 CN(C)C(=O)Oc1nc(nc(C)c1Oc2ccc(Cl)cc2Cl)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F16 compound treatment 0.2 0.21064 0.6578 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 0.1339 0.1384 3065413 Maybridge4_004350 Cc1noc2ncnc(SCc3ccc(cc3)C(F)(F)F)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F17 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.214 0.21055 0.7518 0.8689 0.8343 1122678 Maybridge4_004351 Cn1ccnc1Sc2cnc(SCc3ccc(Cl)cc3)nc2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F18 compound treatment 0.4 0.41064 1.2824 0.067 0.081904 0.2744 -0.133 -0.13645 -0.4872 0.6175 0.4414 1056664 Maybridge4_004352 NC(=O)COc1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F19 compound treatment -0.214 -0.20336 -0.6351 -0.267 -0.2521 -0.8446 -0.385 -0.38845 -1.387 -1.6551 -0.9492 3178514 Maybridge4_004353 COC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F20 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.4026 0.7755 3065416 Maybridge4_004354 Cc1ccc(/N=C/c2c(Sc3ccc(Cl)cc3)nc4sccn24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F21 compound treatment -0.2 -0.18936 -0.5914 -0.353 -0.3381 -1.1327 -0.2 -0.20345 -0.7264 -1.4148 -0.9625 3178515 Maybridge4_004355 COc1ccc(C/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F22 compound treatment 0.143 0.15364 0.4798 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5747 0.953 1543403 Maybridge4_004356 CC(C)(C)c1ccc(OCc2ncc(c(N)n2)S(=O)(=O)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F23 mock treatment -0.312 -0.30136 -0.9411 -0.235 -0.2201 -0.7374 0.188 0.18455 0.6589 -0.5886 -0.4312 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 F24 mock treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.6678 0.9521 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G01 compound treatment 0.294 0.30464 0.9514 -0.25 -0.2351 -0.7876 0.286 0.28255 1.0089 0.677 0.4245 3065419 Maybridge4_004357 CCOC(=O)c1cc(oc1C(F)(F)F)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G02 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 0.0169 0.0477 3178592 Maybridge4_004358 NNC(=O)Cc1csc2nc(nn12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G03 compound treatment 0.278 0.28864 0.9014 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.5421 0.6005 1715416 Maybridge4_004359 CCOC(=O)c1cc(c2ccccc2)n(CCNC(=O)OC(C)(C)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G04 compound treatment -0.222 -0.21136 -0.6601 0.294 0.3089 1.0349 0.333 0.32955 1.1767 0.8958 0.5268 3178593 Maybridge4_004360 Cc1n[nH]c(c2cccs2)c1C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G05 compound treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 -0.067 -0.07045 -0.2515 -0.5494 -0.891 1728275 Maybridge4_004361 Cc1ccc(cc1)c2csc(CS(=O)(=O)C(C)(C)C)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G06 compound treatment -0.176 -0.16536 -0.5164 -0.053 -0.038096 -0.1276 -0.312 -0.31545 -1.1263 -1.0221 -0.8206 3178594 Maybridge4_004362 NNC(=O)c1cc(CSc2ccc(Cl)cc2)on1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G07 compound treatment 0.5 0.51064 1.5947 0.389 0.4039 1.3532 0.188 0.18455 0.6589 2.0824 0.9497 1526465 Maybridge4_004363 CC(C)(C)S(=O)(=O)Cc1nc(cs1)c2cccc(F)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G08 compound treatment -0.176 -0.16536 -0.5164 -0.187 -0.1721 -0.5766 0.375 0.37155 1.3266 0.1349 0.0878 3065422 Maybridge4_004364 Clc1ccc(CSc2ncc([nH]2)c3ccc(Cl)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G09 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 0.1413 0.3427 1241834 Maybridge4_004365 Fc1ccc(CS(=O)(=O)Cc2noc(n2)c3ccno3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G10 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2335 -0.7082 3064623 Maybridge4_004366 Cc1ccc(cc1)C(=O)CSc2nc(n[nH]2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G11 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.1492 0.6213 3178595 Maybridge4_004367 Fc1ccc2[nH]c3CN(CCc3c2c1)S(=O)(=O)c4ccc(s4)c5cc(on5)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G12 compound treatment -0.187 -0.17636 -0.5508 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.7858 -0.9457 3064626 Maybridge4_004368 CCOC(=O)c1sc(SCC(=O)c2ccc(Cl)cc2Cl)nc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G13 compound treatment 0.294 0.30464 0.9514 0.813 0.8279 2.7737 -0.187 -0.19045 -0.68 1.7581 0.584 1519116 Maybridge4_004369 CCOC(=O)c1c(C)n(c(c1S(=O)(=O)NCc2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G14 compound treatment 0.176 0.18664 0.5829 -0.111 -0.096096 -0.3219 -0.25 -0.25345 -0.905 -0.3718 -0.331 3064627 Maybridge4_004370 N/C(=N\O)/CS(=O)(=O)Cc1ccc(F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G15 compound treatment -0.111 -0.10036 -0.3134 0.19 0.2049 0.6865 -0.118 -0.12145 -0.4336 -0.035 -0.0402 3178596 Maybridge4_004371 OC1(CC(=NN1)C2(CC3CC4CC(C3)C2)C4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G16 compound treatment 0.6 0.61064 1.907 -0.222 -0.2071 -0.6938 0.333 0.32955 1.1767 1.3798 0.5882 3064629 Maybridge4_004372 Cc1nc(CSc2nnc([nH]2)C(C)(C)C)cs1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G17 compound treatment 0.188 0.19864 0.6203 0.278 0.2929 0.9813 -0.267 -0.27045 -0.9657 0.3672 0.2432 3178597 Maybridge4_004373 CN1N=C(CC1(O)C(F)(F)F)c2coc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G18 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.6118 0.9615 1698546 Maybridge4_004374 CC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G19 compound treatment -0.111 -0.10036 -0.3134 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.2734 -0.7884 2121946 Maybridge4_004375 FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G20 compound treatment 0.375 0.38564 1.2043 0.375 0.3899 1.3063 0.063 0.05955 0.2126 1.5723 0.8786 3064630 Maybridge4_004376 FC(F)(F)c1ccc(SC(=O)CCn2c(=O)oc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G21 compound treatment 0.25 0.26064 0.8139 0.067 0.081904 0.2744 0.2 0.19655 0.7018 1.0335 0.9318 3178598 Maybridge4_004377 CSc1nc(nn1C(=O)N(C)C)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G22 compound treatment 0.071 0.081639 0.2549 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.1077 -0.2157 1190557 Maybridge4_004378 Fc1ccc(cc1)n2ccc(=O)c(n2)c3cc[nH]n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G23 mock treatment -0.059 -0.048361 -0.151 -0.333 -0.3181 -1.0657 -0.176 -0.17945 -0.6407 -1.0724 -0.8561 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 G24 mock treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.067 0.06355 0.2269 0.5195 0.7645 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H01 compound treatment 0.278 0.28864 0.9014 0.059 0.073904 0.2476 0.444 0.44055 1.573 1.5715 0.8589 3178599 Maybridge4_004379 FC(F)(F)c1ccc(Cn2c(=O)oc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H02 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3178600 Maybridge4_004380 FC(F)(F)c1ccc(cc1)c2nc(cs2)C(=O)/C=C/N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H03 compound treatment 0.0 0.010639 0.0332 0.45 0.4649 1.5576 0.059 0.05555 0.1983 1.033 0.6577 1643215 Maybridge4_004381 Cc1cc(C(=O)NN)n(n1)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 3064634 Maybridge4_004382 Cc1nc2c(=O)n(nc(C)c2s1)c3cc(ccc3Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H05 compound treatment 0.059 0.069639 0.2175 -0.056 -0.041096 -0.1377 -0.059 -0.06245 -0.223 -0.0827 -0.2428 3178601 Maybridge4_004383 Cc1nc(nc(O)c1Cl)c2ccccc2OC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H06 compound treatment 0.05 0.060639 0.1894 0.05 0.064904 0.2174 0.0 -0.0034497 -0.0123 0.2278 0.7892 3178602 Maybridge4_004384 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4cccc(c4)C(F)(F)F)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H07 compound treatment -0.143 -0.13236 -0.4134 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.4742 -0.8285 3064670 Maybridge4_004385 CC(C)(C)c1csc(n1)c2ccc(OC(F)(F)F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H08 compound treatment 0.056 0.066639 0.2081 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.0943 -0.2757 1738969 Maybridge4_004386 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H09 compound treatment 0.235 0.24564 0.7671 0.133 0.1479 0.4955 0.25 0.24655 0.8803 1.2372 0.9754 3064672 Maybridge4_004387 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)c3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H10 compound treatment -0.133 -0.12236 -0.3821 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.313 -0.7637 3178603 Maybridge4_004388 O=C(c1ccno1)n2nccc2c3cc(no3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H11 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 -0.235 -0.23845 -0.8514 -0.2158 -0.2356 3064674 Maybridge4_004389 CCOC(=O)c1[nH]ncc1Sc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H12 compound treatment 0.125 0.13564 0.4236 -0.167 -0.1521 -0.5096 -0.062 -0.06545 -0.2337 -0.1846 -0.2627 3178604 Maybridge4_004390 CCOC(=O)c1cc(nn1C(=O)C)c2ccc(Cl)s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H13 compound treatment -0.353 -0.34236 -1.0692 -0.294 -0.2791 -0.9351 -0.053 -0.05645 -0.2016 -1.2735 -0.8877 1154209 Maybridge4_004391 CCOC(=O)c1nn(cc(Sc2ccc(Cl)cc2)c1=O)c3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H14 compound treatment 0.471 0.48164 1.5041 0.556 0.5709 1.9127 0.118 0.11455 0.409 2.2088 0.8952 3064675 Maybridge4_004392 Cc1cc(no1)c2nc(cs2)c3ccnn3C(=O)Nc4cccc(Cl)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H15 compound treatment -0.053 -0.042361 -0.1323 0.0 0.014904 0.0499 0.111 0.10755 0.384 0.1742 0.4256 1612205 Maybridge4_004393 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(n1)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H16 compound treatment 0.059 0.069639 0.2175 -0.211 -0.1961 -0.657 -0.176 -0.17945 -0.6407 -0.6237 -0.6613 3064677 Maybridge4_004394 Cc1nc(nc(Sc2ccccc2Cl)c1Oc3ccccc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H17 compound treatment 0.056 0.066639 0.2081 -0.368 -0.3531 -1.183 -0.111 -0.11445 -0.4086 -0.7988 -0.6296 1277240 Maybridge4_004395 Cn1ccnc1Sc2cnc(SCC(=O)c3ccc(Cl)cc3)nc2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H18 compound treatment 0.278 0.28864 0.9014 0.316 0.3309 1.1086 -0.278 -0.28145 -1.0049 0.5803 0.3322 3178605 Maybridge4_004396 COC(OC)c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)ncc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H19 compound treatment -0.176 -0.16536 -0.5164 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.5182 -0.8164 1575021 Maybridge4_004397 Cc1onc2c(=O)n(nc(C)c12)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H20 compound treatment 0.111 0.12164 0.3799 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 0.1327 0.3283 1613403 Maybridge4_004398 CCOC(=O)c1cnc(nc1Nc2ccc(C)cc2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H21 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0601 -0.3986 3178606 Maybridge4_004399 COc1ccccc1CC/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H22 compound treatment 0.188 0.19864 0.6203 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.5925 0.6432 3064678 Maybridge4_004400 FC(F)(F)COc1ccc(cn1)c2nc(cs2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H23 mock treatment 0.125 0.13564 0.4236 -0.176 -0.1611 -0.5397 -0.187 -0.19045 -0.68 -0.4597 -0.4758 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 H24 mock treatment -0.25 -0.23936 -0.7475 -0.421 -0.4061 -1.3605 -0.125 -0.12845 -0.4586 -1.4819 -0.9155 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I01 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1124762 Maybridge4_004401 Cc1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I02 compound treatment -0.038 -0.027361 -0.0854 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1187 0.4555 3064679 Maybridge4_004402 Oc1nnc(SCC=C)n1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I03 compound treatment 0.077 0.087639 0.2737 0.167 0.1819 0.6094 -0.167 -0.17045 -0.6086 0.1585 0.1754 3178607 Maybridge4_004403 Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I04 compound treatment 0.167 0.17764 0.5547 0.182 0.1969 0.6597 0.083 0.07955 0.284 0.8651 0.9533 3178608 Maybridge4_004404 O=C(Oc1ccc2ccccc2c1C3SCCS3)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I05 compound treatment -0.2 -0.18936 -0.5914 -0.187 -0.1721 -0.5766 -0.071 -0.07445 -0.2658 -0.8278 -0.9541 3064680 Maybridge4_004405 Fc1cccc(c1)c2csc(COc3ccccc3Cl)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I06 compound treatment 0.071 0.081639 0.2549 0.071 0.085904 0.2878 0.077 0.07355 0.2626 0.465 0.9986 3064719 Maybridge4_004406 CCOC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I07 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.1166 -0.195 1539274 Maybridge4_004407 COc1ccc(cc1OC)c2nc(CS(=O)(=O)c3ccc(F)cc3)no2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I08 compound treatment 0.25 0.26064 0.8139 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.6219 0.6179 3064721 Maybridge4_004408 COC(=O)c1c(C)n[nH]c1c2snnc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I09 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.7239 -0.9393 3178609 Maybridge4_004409 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I10 compound treatment -0.133 -0.12236 -0.3821 -0.154 -0.1391 -0.466 0.083 0.07955 0.284 -0.3257 -0.4888 3064722 Maybridge4_004410 FC(F)(F)c1ccccc1c2ncc(o2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I11 compound treatment -0.133 -0.12236 -0.3821 -0.5 -0.4851 -1.6252 -0.143 -0.14645 -0.5229 -1.4608 -0.835 3178610 Maybridge4_004411 COC(=O)C1SCCN1S(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I12 compound treatment 0.133 0.14364 0.4486 -0.095 -0.080096 -0.2683 0.133 0.12955 0.4626 0.3711 0.5317 3064724 Maybridge4_004412 CCOC(=O)c1sc(COc2ccc(cc2)C3SCCS3)nc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.3584 0.6626 3178611 Maybridge4_004413 CCOC(=O)c1c(C)oc(c1S(=O)(=O)NCc2ccccc2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I14 compound treatment -0.139 -0.12836 -0.4009 -0.357 -0.3421 -1.1461 -0.214 -0.21745 -0.7764 -1.3414 -0.9308 1359873 Maybridge4_004414 CCOC(=O)c1sc(COc2ccc(cc2)C(C)(C)C)nc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I15 compound treatment -0.143 -0.13236 -0.4134 -0.154 -0.1391 -0.466 -0.154 -0.15745 -0.5622 -0.8323 -0.9919 1719811 Maybridge4_004415 COC(=O)c1cc(oc1C)S(=O)(=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I16 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.231 -0.23445 -0.8371 -0.4353 -0.5187 3064726 Maybridge4_004416 Fc1ccc(NC(=O)Nc2csc(n2)c3cccs3)c(F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I17 compound treatment -0.15 -0.13936 -0.4352 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.3225 0.3902 3178696 Maybridge4_004417 CCOC(=O)c1cc(C)nc(Sc2ccccn2)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I18 compound treatment 0.077 0.087639 0.2737 0.167 0.1819 0.6094 0.077 0.07355 0.2626 0.6615 0.9215 1015446 Maybridge4_004418 NNS(=O)(=O)c1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I19 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1689 0.6495 3178697 Maybridge4_004419 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I20 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 0.286 0.28255 1.0089 0.2755 0.2541 3064729 Maybridge4_004420 CC(C)n1c(SCC(=O)c2ccc(C)cc2)nc3cc(ccc13)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I21 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.2719 0.3995 3178698 Maybridge4_004421 CSc1n[nH]c(=O)n1C2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I22 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 0.0 -0.0034497 -0.0123 -0.1196 -0.5182 1629116 Maybridge4_004422 Fc1ccc(cc1)n2ccc(=O)c(n2)c3ccnc(S)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I23 mock treatment -0.8 -0.78936 -2.4651 -0.875 -0.8601 -2.8816 -0.5 -0.50345 -1.7976 -4.1247 -0.9829 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 I24 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0153 0.0422 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J01 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.067 -0.07045 -0.2515 -0.4202 -0.7383 3064730 Maybridge4_004423 Cc1cc(C)c(C#N)c(SCc2nc(no2)c3ccc(OC(F)(F)F)cc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J02 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.188 0.18455 0.6589 0.8056 0.9505 3178699 Maybridge4_004424 COC(=O)c1noc(C)c1C(=O)/C=C/N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J03 compound treatment -0.062 -0.051361 -0.1604 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.6312 -0.8579 1578491 Maybridge4_004425 CC(C)(C)c1cc(no1)C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J04 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.7794 0.7098 1270914 Maybridge4_004426 Cc1cc(no1)c2nc(cs2)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J05 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1517245 Maybridge4_004427 CN(C)C(=O)c1noc(C)c1c2cc[nH]c(=S)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J06 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 -0.062 -0.06545 -0.2337 0.2902 0.4987 1241417 Maybridge4_004428 CC(C)c1ccc(NC(=O)CSc2nccc(n2)c3c(C)nc4ccccn34)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J07 compound treatment 0.5 0.51064 1.5947 0.357 0.3719 1.246 0.5 0.49655 1.773 2.6637 0.99 3064781 Maybridge4_004429 FC(F)(F)Oc1ccccc1c2nnc(o2)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 1319855 Maybridge4_004430 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccno4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J09 compound treatment -0.267 -0.25636 -0.8006 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 -0.4381 -0.4071 3178700 Maybridge4_004431 Clc1ccccc1OCc2nc(cs2)c3ccnc(SCC(=O)c4ccccc4)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J10 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 -0.308 -0.31145 -1.112 -0.8594 -0.7516 3178701 Maybridge4_004432 FC(F)(F)c1ccc(cc1)S(=O)(=O)n2nccc2c3cc(no3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J11 compound treatment -0.133 -0.12236 -0.3821 0.063 0.077904 0.261 -0.143 -0.14645 -0.5229 -0.3718 -0.5325 3064782 Maybridge4_004433 FC(F)(F)c1cccnc1SCc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J12 compound treatment 0.4 0.41064 1.2824 0.222 0.2369 0.7937 0.25 0.24655 0.8803 1.7069 0.9774 1133437 Maybridge4_004434 COC(OC)c1nc2sc(C(=O)OC)c(N)c2cc1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J13 compound treatment -0.255 -0.24436 -0.7631 -0.316 -0.3011 -1.0088 -0.222 -0.22545 -0.805 -1.4877 -0.9923 3178702 Maybridge4_004435 CN(C)/C=C(\Sc1ccc(cn1)C(F)(F)F)/C(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J14 compound treatment -0.067 -0.056361 -0.176 -0.214 -0.1991 -0.667 -0.267 -0.27045 -0.9657 -1.0442 -0.8799 3178703 Maybridge4_004436 Cc1cc(no1)c2nc(cs2)c3ccnn3S(=O)(=O)c4cccc(c4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J15 compound treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 -0.2 -0.20345 -0.7264 -0.6205 -0.8087 3064785 Maybridge4_004437 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J16 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.9319 0.9207 3064786 Maybridge4_004438 COC(=O)c1c(C)nn(c1c2snnc2C)c3ccc(OC(F)(F)F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J17 compound treatment -0.467 -0.45636 -1.4252 -0.308 -0.2931 -0.982 -0.143 -0.14645 -0.5229 -1.6917 -0.9357 3178704 Maybridge4_004439 Cc1cc(no1)c2noc(n2)c3cc(C)on3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J18 compound treatment 0.286 0.29664 0.9264 0.357 0.3719 1.246 0.214 0.21055 0.7518 1.6883 0.9787 3064787 Maybridge4_004440 CSc1[nH]c(=O)[nH]c(=O)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J19 compound treatment -0.571 -0.56036 -1.7499 -0.643 -0.6281 -2.1043 -0.538 -0.54145 -1.9333 -3.3414 -0.9972 3178705 Maybridge4_004441 O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J20 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.0432 0.1464 1443040 Maybridge4_004442 CCOC(=O)c1cnc(nc1Nc2ccc(Cl)cc2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J21 compound treatment 0.25 0.26064 0.8139 0.4 0.4149 1.3901 0.0 -0.0034497 -0.0123 1.2654 0.7855 1496600 Maybridge4_004443 CN(C)C(=O)Oc1nc(NC(=O)C)nc(C)c1Oc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J22 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.077 0.07355 0.2626 0.0623 0.1919 1705322 Maybridge4_004444 Cc1nc(COc2ccc(cc2)C(C)(C)C)ncc1S(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J23 mock treatment -0.4 -0.38936 -1.2159 -0.437 -0.4221 -1.4141 0.0 -0.0034497 -0.0123 -1.5256 -0.818 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 J24 mock treatment -0.143 -0.13236 -0.4134 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.5574 -0.8197 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K01 compound treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 0.143 0.13955 0.4983 0.1992 0.2926 3064790 Maybridge4_004445 FC(F)(F)c1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K02 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 -0.062 -0.06545 -0.2337 0.2839 0.4779 3178706 Maybridge4_004446 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1Cc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K03 compound treatment 0.667 0.67764 2.1162 0.4 0.4149 1.3901 0.4 0.39655 1.4159 2.8418 0.9796 3064791 Maybridge4_004447 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3ccc(C#N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K04 compound treatment 0.143 0.15364 0.4798 0.375 0.3899 1.3063 -0.143 -0.14645 -0.5229 0.7293 0.4906 3065620 Maybridge4_004448 CC(C)(C)c1nnc(SCc2nc(no2)c3cccc(c3)n4cccc4)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K05 compound treatment -0.118 -0.10736 -0.3353 0.333 0.3479 1.1656 0.067 0.06355 0.2269 0.6104 0.4947 3065621 Maybridge4_004449 FC(F)(F)c1ccc(cc1)c2csc(CS(=O)(=O)Cc3cccc(c3)C(F)(F)F)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K06 compound treatment 0.25 0.26064 0.8139 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.4754 0.5335 3065622 Maybridge4_004450 NNC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K07 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 -0.077 -0.08045 -0.2872 -0.1194 -0.2831 1292280 Maybridge4_004451 CC1(C)CCC(C)(C)c2cc(ccc21)c3csc(CC#N)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 3065623 Maybridge4_004452 COC(=O)c1c(C)nn(C(=O)c2cccs2)c1c3snnc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K09 compound treatment 0.214 0.22464 0.7015 0.2 0.2149 0.72 0.071 0.06755 0.2412 0.96 0.9286 3065624 Maybridge4_004453 Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K10 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0753 0.125 3065625 Maybridge4_004454 Clc1cc(Cl)cc(OCc2nn[nH]n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K11 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.2964 0.5724 3178707 Maybridge4_004455 CC1(C)C(NS(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F)[C@@]4(C)CCC1C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K12 compound treatment 0.125 0.13564 0.4236 0.313 0.3279 1.0986 0.313 0.30955 1.1053 1.5169 0.9393 3065626 Maybridge4_004456 Oc1nnc(S)n1Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K13 compound treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 -0.143 -0.14645 -0.5229 -0.9076 -0.9762 1404401 Maybridge4_004457 Cc1cc(C)c2cc([nH]c2c1)C(=O)Nc3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K14 compound treatment 0.063 0.073639 0.23 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 0.7986 0.6722 1365668 Maybridge4_004458 Cc1nc(COc2ccc(cc2)C(C)(C)C)sc1C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K15 compound treatment -0.067 -0.056361 -0.176 -0.154 -0.1391 -0.466 -0.143 -0.14645 -0.5229 -0.6726 -0.9313 3065627 Maybridge4_004459 Cc1c(sc2ccccc12)C3=NNC(O)(C3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K16 compound treatment 0.625 0.63564 1.985 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 0.5461 0.254 1324032 Maybridge4_004460 NC(=S)CS(=O)(=O)c1ccccn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K17 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 1539758 Maybridge4_004461 CN(C)C(=O)Nc1c(C)onc1c2c(Cl)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K18 compound treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 -0.0136 -0.0149 3065628 Maybridge4_004462 CCOC(=O)CSc1nc2cc(Cl)c(Cl)cc2n1CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K19 compound treatment 0.2 0.21064 0.6578 0.857 0.8719 2.9211 0.429 0.42555 1.5194 2.9436 0.8766 1230780 Maybridge4_004463 Cc1cc(NC(=O)NN2CCOCC2)nn1c3c(Cl)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K20 compound treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 -0.071 -0.07445 -0.2658 -0.707 -0.9541 3065629 Maybridge4_004464 CCOC(=O)c1sc(nc1OC(=O)c2ccc(cc2)C(F)(F)F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K21 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.538 0.8047 3178708 Maybridge4_004465 Clc1cccc(c1)n2c(SCC=C)n[nH]c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K22 compound treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 -0.2 -0.20345 -0.7264 -0.8008 -0.7968 3065630 Maybridge4_004466 NNC(=O)Cc1cc(Br)sc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K23 mock treatment 0.267 0.27764 0.867 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.6227 0.6213 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 K24 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.0508 0.1905 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L01 compound treatment 0.071 0.081639 0.2549 0.143 0.1579 0.529 -0.187 -0.19045 -0.68 0.06 0.0668 3178709 Maybridge4_004467 CC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L02 compound treatment 0.222 0.23264 0.7265 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.6559 0.7806 3065631 Maybridge4_004468 CCOC(=O)c1cc(on1)C(=O)/C=C/N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L03 compound treatment 0.211 0.22164 0.6922 0.364 0.3789 1.2694 -0.059 -0.06245 -0.223 1.0038 0.6861 3178710 Maybridge4_004469 Cc1cc(no1)c2nnc(o2)c3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L04 compound treatment 0.267 0.27764 0.867 0.125 0.1399 0.4687 0.286 0.28255 1.0089 1.3537 0.9598 3178711 Maybridge4_004470 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccccc3C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L05 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.25 0.24655 0.8803 0.328 0.3467 1698871 Maybridge4_004471 O=C(Nc1ccno1)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L06 compound treatment -0.471 -0.46036 -1.4377 -0.444 -0.4291 -1.4376 -0.467 -0.47045 -1.6798 -2.6298 -0.9972 3065632 Maybridge4_004472 COC(Cn1c(S)nnc1c2ccccc2)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L07 compound treatment -0.4 -0.38936 -1.2159 -0.267 -0.2521 -0.8446 -0.267 -0.27045 -0.9657 -1.7472 -0.9885 3178712 Maybridge4_004473 FC(F)(F)Oc1ccc(cc1)c2nnc(o2)c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L08 compound treatment 0.438 0.44864 1.4011 -0.125 -0.1101 -0.3689 -0.429 -0.43245 -1.5441 -0.2955 -0.1396 3178713 Maybridge4_004474 COC(Cn1c(SCC(=O)c2cccc(c2)C(F)(F)F)nnc1c3ccc(Cl)cc3)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L09 compound treatment 0.063 0.073639 0.23 0.333 0.3479 1.1656 0.133 0.12955 0.4626 1.0728 0.8414 3065633 Maybridge4_004475 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)Nc3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L10 compound treatment 0.071 0.081639 0.2549 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 0.1599 0.342 3178714 Maybridge4_004476 COC(Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1c3ccccc3)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L11 compound treatment 0.211 0.22164 0.6922 0.25 0.2649 0.8875 0.333 0.32955 1.1767 1.5914 0.9773 3065634 Maybridge4_004477 Cc1ccc(CSc2ncccc2C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L12 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.2 0.19655 0.7018 0.2114 0.2664 3065635 Maybridge4_004478 CSc1nccc(n1)c2c(C)onc2c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L13 compound treatment -0.118 -0.10736 -0.3353 0.357 0.3719 1.246 0.063 0.05955 0.2126 0.6486 0.4959 1231547 Maybridge4_004479 Cc1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L14 compound treatment 0.111 0.12164 0.3799 -0.087 -0.072096 -0.2415 -0.187 -0.19045 -0.68 -0.3127 -0.3835 3178715 Maybridge4_004480 Cc1cc(no1)c2nc(C)c(s2)c3nnc(SCC(=O)Nc4ccccc4)n3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L15 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 -0.437 -0.44045 -1.5726 -1.0601 -0.6608 1650913 Maybridge4_004481 CN(C)C(=O)Oc1nc(C)nc(C)c1Oc2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L16 compound treatment -0.062 -0.051361 -0.1604 0.235 0.2499 0.8373 -0.2 -0.20345 -0.7264 -0.0286 -0.0256 3178716 Maybridge4_004482 Cc1c(sc2nc(nn12)c3ccc(Cl)cc3)C(=O)Oc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L17 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 -0.2 -0.20345 -0.7264 -0.6925 -0.8562 3065636 Maybridge4_004483 Cc1cc(no1)c2noc(n2)c3snnc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L18 compound treatment -0.353 -0.34236 -1.0692 -0.278 -0.2631 -0.8814 0.063 0.05955 0.2126 -1.0034 -0.7158 1687470 Maybridge4_004484 O=c1[nH]c(Nc2ccccc2)c(C#N)c(=O)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L19 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 -0.187 -0.19045 -0.68 0.2362 0.2286 3178791 Maybridge4_004485 COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L20 compound treatment 0.25 0.26064 0.8139 0.4 0.4149 1.3901 0.5 0.49655 1.773 2.2961 0.9585 1451924 Maybridge4_004486 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(N)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L21 compound treatment -0.625 -0.61436 -1.9186 -0.643 -0.6281 -2.1043 -0.333 -0.33645 -1.2013 -3.0162 -0.9759 3065637 Maybridge4_004487 FC(F)(F)c1cnc(S)c(c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L22 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.2077 0.3881 3178792 Maybridge4_004488 CCOC(=O)CSc1nc2sccn2c1/C=N/c3cc(Cl)cc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L23 mock treatment 0.368 0.37864 1.1824 0.619 0.6339 2.1238 -0.056 -0.05945 -0.2123 1.7863 0.7321 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 L24 mock treatment -0.2 -0.18936 -0.5914 -0.25 -0.2351 -0.7876 -0.333 -0.33645 -1.2013 -1.4897 -0.959 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M01 compound treatment -0.154 -0.14336 -0.4477 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.3955 -0.7403 3065638 Maybridge4_004489 Cc1oc(cc1C(=O)C(=C2SCCS2)C#N)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M02 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.2704 -0.4461 3065639 Maybridge4_004490 Nc1nnc(SCc2nc(no2)c3ccccc3)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M03 compound treatment 0.075 0.085639 0.2674 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.6229 0.7191 1454547 Maybridge4_004491 C1COc2ccc(cc2OC1)c3csc(n3)c4ccc(cc4)c5csnn5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M04 compound treatment 0.313 0.32364 1.0107 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.4603 0.9902 3178793 Maybridge4_004492 CCN(CC)C(=O)Oc1nnc(SC(C)C)n1c2ccc(Cl)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M05 compound treatment 0.125 0.13564 0.4236 0.357 0.3719 1.246 0.071 0.06755 0.2412 1.1032 0.8245 1188621 Maybridge4_004493 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2csc(n2)c3ccno3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M06 compound treatment -0.083 -0.072361 -0.226 0.083 0.097904 0.328 -0.083 -0.08645 -0.3087 -0.1193 -0.2368 3178794 Maybridge4_004494 Clc1ccccc1C(=O)Oc2ccc(cc2)C3=NCCS3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M07 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0755 0.2568 3065640 Maybridge4_004495 Cc1ccc(cc1)c2noc(n2)c3cc(nn3Cc4ccccc4)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M08 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1434 0.2947 3178795 Maybridge4_004496 COCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1583006 Maybridge4_004497 Cc1c(cc(c2ccccc2)n1CCCN3CCOCC3)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M10 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.2304 0.4028 3065641 Maybridge4_004498 FC(F)(F)c1ccccc1C(=O)NC(=O)NN2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M11 compound treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 -0.071 -0.07445 -0.2658 0.0155 0.0274 1136828 Maybridge4_004499 CSc1c(C#N)c(nn1c2ccccc2)c3cc(oc3C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M12 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.7825 0.9255 3065642 Maybridge4_004500 NNC(=O)c1cccc(COc2ccc(cc2)C3SCCS3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M13 compound treatment -0.231 -0.22036 -0.6882 -0.083 -0.068096 -0.2281 -0.154 -0.15745 -0.5622 -0.8536 -0.9304 1241045 Maybridge4_004501 COc1ccc2[nH]c(cc2c1)C(=O)N(C)c3ccc(F)cc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M14 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 -0.2 -0.20345 -0.7264 -0.7688 -0.892 1234233 Maybridge4_004502 COc1ccc(OC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M15 compound treatment -0.097 -0.086361 -0.2697 0.0 0.014904 0.0499 -0.083 -0.08645 -0.3087 -0.3051 -0.7389 3178796 Maybridge4_004503 CSc1sc(C2=NNC(O)(C2)C(F)(F)F)c3c1C(=O)CCC3(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M16 compound treatment 0.067 0.077639 0.2425 -0.077 -0.062096 -0.208 -0.071 -0.07445 -0.2658 -0.1336 -0.3215 3065643 Maybridge4_004504 Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M17 compound treatment 0.4 0.41064 1.2824 0.154 0.1689 0.5659 0.286 0.28255 1.0089 1.6496 0.9552 1507802 Maybridge4_004505 CN(C(=O)N1CCCCC1)c2c(C)onc2c3c(Cl)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M18 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.1898 0.6125 3178797 Maybridge4_004506 CN(C)/C=C/C(=O)c1sc(COc2ccccc2Cl)nc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M19 compound treatment 0.188 0.19864 0.6203 0.429 0.4439 1.4872 0.357 0.35355 1.2624 1.9456 0.9505 3065644 Maybridge4_004507 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M20 compound treatment -0.238 -0.22736 -0.71 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.516 -0.6888 3178798 Maybridge4_004508 CC(C)n1c(SCC(=O)C(C)(C)C)nc2cc(ccc12)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M21 compound treatment -0.467 -0.45636 -1.4252 -0.571 -0.5561 -1.8631 -0.286 -0.28945 -1.0335 -2.4952 -0.9734 3065645 Maybridge4_004509 Oc1nnc(S)n1c2ccccc2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M22 compound treatment -0.143 -0.13236 -0.4134 0.308 0.3229 1.0818 0.0 -0.0034497 -0.0123 0.3788 0.3271 3178799 Maybridge4_004510 Cc1cc(C)c(C#N)c(SCc2nc(COc3cccc(c3)C(F)(F)F)no2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M23 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 -0.024 -0.0371 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 M24 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N01 compound treatment -0.263 -0.25236 -0.7881 -0.211 -0.1961 -0.657 -0.059 -0.06245 -0.223 -0.9631 -0.9172 3065646 Maybridge4_004511 CC(C)(C)c1cc(C(=O)Oc2cccc(c2)C(F)(F)F)n(Cc3ccccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N02 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.2918 0.7917 1256051 Maybridge4_004512 CCOC(=O)c1nc(sc1c2ccnn2C(=O)NC(C)C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N03 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.2268 -0.7365 3065647 Maybridge4_004513 Cc1nn(c(C(=O)Sc2cccc(c2)C(F)(F)F)c1Br)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N04 compound treatment -0.308 -0.29736 -0.9286 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.8375 -0.7906 3178800 Maybridge4_004514 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N05 compound treatment 0.2 0.21064 0.6578 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.4105 0.5659 1543758 Maybridge4_004515 O=C(NN1CCOCC1)Nc2ccno2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N06 compound treatment -0.214 -0.20336 -0.6351 0.214 0.2289 0.7669 -0.077 -0.08045 -0.2872 -0.0897 -0.0866 3178801 Maybridge4_004516 COC(Cn1c(SCc2ccc(Cl)cc2)nnc1c3ccccc3)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3065648 Maybridge4_004517 Cc1ccc(SC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N08 compound treatment -0.437 -0.42636 -1.3315 0.125 0.1399 0.4687 -0.2 -0.20345 -0.7264 -0.9175 -0.578 3178802 Maybridge4_004518 CN(C)/C=C/C(=O)c1c(C)onc1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N09 compound treatment 0.125 0.13564 0.4236 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 0.009 0.0155 3065649 Maybridge4_004519 COC(=O)c1noc(C)c1C(=O)/C=C/N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N10 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.154 -0.15745 -0.5622 -0.0262 -0.039 3178803 Maybridge4_004520 COC(OC)c1c(cnn1c2ccccc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N11 compound treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 -0.214 -0.21745 -0.7764 -1.0026 -0.961 3178804 Maybridge4_004521 CCOC(=O)c1cc(CSc2nnc(O)n2c3ccccc3)nn1C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N12 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.7366 0.9253 3065650 Maybridge4_004522 CCOC(Cc1nnc(S)n1C)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N13 compound treatment 0.063 0.073639 0.23 -0.143 -0.1281 -0.4292 -0.062 -0.06545 -0.2337 -0.2499 -0.4628 1195492 Maybridge4_004523 CC(C)(C)c1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N14 compound treatment -0.467 -0.45636 -1.4252 -0.4 -0.3851 -1.2902 -0.533 -0.53645 -1.9154 -2.6736 -0.9852 1316271 Maybridge4_004524 Clc1ccc(cc1)c2c(cnn2S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N15 compound treatment -0.312 -0.30136 -0.9411 -0.368 -0.3531 -1.183 -0.2 -0.20345 -0.7264 -1.6457 -0.9813 3065651 Maybridge4_004525 CN(C)/C=C(/Sc1ccc(C)cc1)\C(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N16 compound treatment -0.133 -0.12236 -0.3821 -0.471 -0.4561 -1.5281 -0.25 -0.25345 -0.905 -1.6253 -0.8947 3178805 Maybridge4_004526 Cc1c(NC(=O)Nc2ccccc2)sc3nc(nn13)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N17 compound treatment 0.2 0.21064 0.6578 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 0.1249 0.159 3065652 Maybridge4_004527 COCc1nc(S)c(C#N)cc1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N18 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 3065697 Maybridge4_004528 NC(=S)c1cnccc1C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N19 compound treatment -0.071 -0.060361 -0.1885 -0.214 -0.1991 -0.667 0.143 0.13955 0.4983 -0.2063 -0.2416 3065698 Maybridge4_004529 COC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N20 compound treatment -0.143 -0.13236 -0.4134 -0.471 -0.4561 -1.5281 -0.133 -0.13645 -0.4872 -1.4022 -0.8466 3065699 Maybridge4_004530 COc1ccc(cc1)c2nc(COc3ccccc3Cl)nc(SC)c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N21 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.3246 0.8611 1685558 Maybridge4_004531 CCOC(=O)c1cc(on1)c2csc(Nc3ccccc3Cl)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N22 compound treatment -0.133 -0.12236 -0.3821 0.667 0.6819 2.2846 -0.267 -0.27045 -0.9657 0.5409 0.2155 3065700 Maybridge4_004532 CSc1nnc(c2ccc(Cl)cc2Cl)n1Cc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N23 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.0649 0.2379 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 N24 mock treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.2304 0.3658 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O01 compound treatment -0.312 -0.30136 -0.9411 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.659 -0.6866 3065702 Maybridge4_004533 FC(F)(F)Oc1ccccc1NC(=S)NCc2ccc3OCCc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O02 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.4417 -0.8286 3065703 Maybridge4_004534 CC(C)Sc1nnc(O)n1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O03 compound treatment 0.2 0.21064 0.6578 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 0.4041 0.5225 3065704 Maybridge4_004535 FC(F)(F)c1ccc(cc1)c2csc(n2)c3ccc(cc3)c4csnn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O04 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.4905 -0.7805 1506889 Maybridge4_004536 Clc1ccc(CSCc2cc(=O)[nH]c(=O)[nH]2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O05 compound treatment -0.235 -0.22436 -0.7007 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.6505 -0.8508 3178806 Maybridge4_004537 FC(F)(F)Oc1ccc(cc1)c2nc(CS(=O)(=O)Cc3ccco3)no2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O06 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.071 0.06755 0.2412 0.6544 0.9677 3065705 Maybridge4_004538 FC(F)(F)c1ccc(cc1)c2nnc(SCC=C)[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O07 compound treatment 0.25 0.26064 0.8139 0.571 0.5859 1.963 0.0 -0.0034497 -0.0123 1.5961 0.7511 3178807 Maybridge4_004539 Fc1ccc(c2nc(no2)c3ccc(cc3)C(F)(F)F)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O08 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.214 0.21055 0.7518 0.7571 0.7189 3065706 Maybridge4_004540 FC(F)(F)c1ccc(cc1)C(=O)Sc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O09 compound treatment 0.333 0.34364 1.0731 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.6977 0.9797 1707697 Maybridge4_004541 Fc1ccc(cc1)n2nc(cc2NC(=O)C3CCC3)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O10 compound treatment 0.067 0.077639 0.2425 -0.111 -0.096096 -0.3219 -0.071 -0.07445 -0.2658 -0.1994 -0.4129 3065707 Maybridge4_004542 N/C(=N\O)/CS(=O)(=O)Cc1cccc(c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3178808 Maybridge4_004543 COC(=O)C1SCCN1C(=O)c2cc(oc2C)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O12 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.6869 -0.9871 3065708 Maybridge4_004544 FC(F)(F)c1ccc(COc2ccc(C#N)cc2Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O13 compound treatment -0.118 -0.10736 -0.3353 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.2235 0.3493 3178809 Maybridge4_004545 Cc1oc(cc1C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O14 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.2 0.19655 0.7018 0.1766 0.2145 1687767 Maybridge4_004546 Clc1cccc(Cl)c1Cc2nc(cs2)C(=O)NCc3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O15 compound treatment -0.176 -0.16536 -0.5164 -0.154 -0.1391 -0.466 -0.143 -0.14645 -0.5229 -0.8691 -0.9987 1449045 Maybridge4_004547 COC(=O)c1c(C)oc(C)c1S(=O)(=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O16 compound treatment 0.063 0.073639 0.23 0.438 0.4529 1.5174 0.313 0.30955 1.1053 1.6469 0.8708 1404470 Maybridge4_004548 CCn1nc(C)cc1C(=O)NN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O17 compound treatment 0.059 0.069639 0.2175 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.2144 -0.3479 3178810 Maybridge4_004549 CN(C)N/C(=N\O)/c1c(F)cccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O18 compound treatment 0.313 0.32364 1.0107 -0.133 -0.1181 -0.3957 0.357 0.35355 1.2624 1.0839 0.6511 3065709 Maybridge4_004550 N/C(=N\O)/COc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O19 compound treatment 0.6 0.61064 1.907 0.351 0.3659 1.2259 0.25 0.24655 0.8803 2.317 0.9527 3178811 Maybridge4_004551 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O20 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.4835 -0.9516 3065711 Maybridge4_004552 CCn1nc(C)c(Br)c1C(=O)Oc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O21 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.1919 0.9765 3178882 Maybridge4_004553 Cc1ccc(CSc2nnc([nH]2)c3ccc(cc3)C(C)(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O22 compound treatment -0.467 -0.45636 -1.4252 -0.467 -0.4521 -1.5147 -0.6 -0.60345 -2.1546 -2.9413 -0.9822 3178883 Maybridge4_004554 Cc1cc(OCc2noc(CSc3ccc(cn3)C(F)(F)F)n2)cc(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.3714 -0.5095 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 O24 mock treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.3128 -0.9787 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P01 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.077 0.07355 0.2626 0.7341 0.9647 1165145 Maybridge4_004555 CC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P02 compound treatment 0.063 0.073639 0.23 0.087 0.1019 0.3414 -0.187 -0.19045 -0.68 -0.0627 -0.0789 3178884 Maybridge4_004556 CCOC(=O)c1cc(on1)c2ccnn2C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P03 compound treatment 0.111 0.12164 0.3799 0.053 0.067904 0.2275 -0.2 -0.20345 -0.7264 -0.0687 -0.0808 3065712 Maybridge4_004557 Cc1cc(no1)c2onc(C)c2C(=O)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P04 compound treatment 0.786 0.79664 2.4878 0.267 0.2819 0.9445 0.2 0.19655 0.7018 2.3868 0.8673 3178885 Maybridge4_004558 Cc1nc(nc(Sc2cccc(c2)C(F)(F)F)c1C)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P05 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.2502 0.7916 3065713 Maybridge4_004559 CCOC(=O)c1noc(C)c1c2csc(COc3cc(Cl)cc(Cl)c3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P06 compound treatment -0.176 -0.16536 -0.5164 0.056 0.070904 0.2376 -0.125 -0.12845 -0.4586 -0.4258 -0.583 3178886 Maybridge4_004560 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3cc(no3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P07 compound treatment -0.187 -0.17636 -0.5508 -0.25 -0.2351 -0.7876 -0.267 -0.27045 -0.9657 -1.3302 -0.9764 1465099 Maybridge4_004561 Cc1cc(no1)c2onc(C)c2C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P08 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.4205 0.6502 1505757 Maybridge4_004562 Cc1nc2ccccn2c1c3ccnn3S(=O)(=O)c4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P09 compound treatment -0.941 -0.93036 -2.9054 -0.75 -0.7351 -2.4628 -0.875 -0.87845 -3.1365 -4.9102 -0.9952 3065714 Maybridge4_004563 COC(=O)c1noc(C)c1c2ccnn2C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P10 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.7051 0.9733 3178887 Maybridge4_004564 COC(=O)c1cnn(c1/C=N/c2ccc(C)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P11 compound treatment -0.778 -0.76736 -2.3964 -0.65 -0.6351 -2.1278 -0.588 -0.59145 -2.1118 -3.8313 -0.9983 3178888 Maybridge4_004565 CC(C)(C)c1ccc(cc1Cn2nnc(n2)c3cccc(c3)C(F)(F)F)c4ncon4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P12 compound treatment 0.2 0.21064 0.6578 0.375 0.3899 1.3063 0.2 0.19655 0.7018 1.5392 0.9488 1198897 Maybridge4_004566 CC(=O)N(C(=O)C)c1nccc(n1)c2c(C)onc2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P13 compound treatment 0.286 0.29664 0.9264 0.214 0.2289 0.7669 -0.263 -0.26645 -0.9514 0.4283 0.2793 1188766 Maybridge4_004567 Clc1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P14 compound treatment -0.312 -0.30136 -0.9411 -0.294 -0.2791 -0.9351 -0.25 -0.25345 -0.905 -1.6057 -0.9999 1729683 Maybridge4_004568 CC(C)NC(=O)n1ncc(c1c2ccc(Cl)cc2)S(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P15 compound treatment 0.222 0.23264 0.7265 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.8706 0.809 1416020 Maybridge4_004569 Cc1[nH]c(=S)[nH]c(=O)c1Oc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P16 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.071 -0.07445 -0.2658 -0.0954 -0.2352 3065738 Maybridge4_004570 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Sc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P17 compound treatment -0.059 -0.048361 -0.151 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.3885 -0.7308 1418463 Maybridge4_004571 CCOC(=O)c1cc(C#N)c(S)nc1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P18 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 3065739 Maybridge4_004572 Cn1c(S)nnc1c2ncc(cc2Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P19 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.25 0.24655 0.8803 0.7849 0.7136 3065740 Maybridge4_004573 Cc1onc(C(=O)NN)c1c2csc(COc3ccc(Cl)cc3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P20 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 -0.118 -0.12145 -0.4336 0.1245 0.1943 1093995 Maybridge4_004574 NC(=S)COc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P21 compound treatment 0.118 0.12864 0.4017 0.25 0.2649 0.8875 0.125 0.12155 0.434 0.9949 0.9329 3178889 Maybridge4_004575 Cc1cc(no1)c2nc(cs2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P22 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.1702 0.4537 3065741 Maybridge4_004576 CC(C)S(=O)(=O)/C(=C/N1CCC(CC1)C(F)(F)F)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P23 mock treatment 0.176 0.18664 0.5829 0.111 0.1259 0.4218 0.389 0.38555 1.3766 1.3748 0.8851 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2061 P24 mock treatment -0.357 -0.34636 -1.0816 -0.625 -0.6101 -2.044 -0.533 -0.53645 -1.9154 -2.9105 -0.9693 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A01 compound treatment 0.077 0.087639 0.2737 0.083 0.097904 0.328 -0.154 -0.15745 -0.5622 0.0228 0.0323 1191118 TimTec1_006689 COCC(C)NCc1cccc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A02 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.2493 -0.4402 1573567 TimTec1_006690 O=S(=O)(N1CCOCC1)c2ccc(cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A03 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.6604 0.7357 1587133 TimTec1_006691 CC(C)OC(=O)C1=C(C)N(C)C(=O)NC1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A04 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.0959 0.1522 1537360 TimTec1_006692 OCCN1C(=O)CSC21CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A05 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.6699 0.7351 3088287 TimTec1_006693 OC(=O)CC1NC(=NC1=O)Nc2nc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A06 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.133 0.12955 0.4626 -0.0823 -0.1257 3211772 TimTec1_006694 C(Sc1ncnc2sc3CCCCc3c12)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A07 compound treatment -0.077 -0.066361 -0.2072 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.3168 0.5178 1192303 TimTec1_006695 OC(=O)CC1=C(CCC1=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A08 compound treatment 0.267 0.27764 0.867 0.25 0.2649 0.8875 0.429 0.42555 1.5194 1.8902 0.9636 1579568 TimTec1_006696 CC(C)N1CCN(Cc2ccc(F)cc2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A09 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.2719 0.3995 3211773 TimTec1_006697 CCCC(=O)Nc1ccccc1OC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A10 compound treatment -0.385 -0.37436 -1.1691 -0.286 -0.2711 -0.9082 -0.429 -0.43245 -1.5441 -2.0908 -0.9774 3088290 TimTec1_006698 FC(F)(F)c1cccc(NC(=S)NC(=O)c2ccccc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A11 compound treatment 0.333 0.34364 1.0731 0.25 0.2649 0.8875 0.2 0.19655 0.7018 1.5372 0.9857 1555167 TimTec1_006699 Clc1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A12 compound treatment 0.071 0.081639 0.2549 0.111 0.1259 0.4218 -0.037 -0.04045 -0.1444 0.3073 0.5984 1739061 TimTec1_006700 Cc1nc2ccccc2c(O)c1CN(CC=C)CC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A13 compound treatment -0.077 -0.066361 -0.2072 0.083 0.097904 0.328 0.0 -0.0034497 -0.0123 0.0626 0.1613 1541571 TimTec1_006701 COC(=O)C(CC(C)C)NC(=O)c1ccco1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A14 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.199 -0.4071 1353905 TimTec1_006702 COc1ccc(cc1OC)C2(CCc3[nH]c4ccccc4c3C2)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A15 compound treatment -0.25 -0.23936 -0.7475 -0.133 -0.1181 -0.3957 -0.267 -0.27045 -0.9657 -1.2175 -0.9485 1788321 TimTec1_006703 Nc1ccc2[nH]c(Cc3ccccc3)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A16 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.6145 -0.7769 1538142 TimTec1_006704 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A17 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 3088294 TimTec1_006705 Brc1ccc(cc1)C(=O)COC(=O)c2cn(nc2c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A18 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.067 0.06355 0.2269 -0.0791 -0.2305 1281666 TimTec1_006706 CC(C)(C)C(=O)Cn1c(NCCO)nc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A19 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 1640157 TimTec1_006707 CCOc1ccc(cc1)C(=O)OCCC2CCCN3CCCCC23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A20 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.143 0.13955 0.4983 0.5775 0.8432 1913968 TimTec1_006708 Clc1ccc(NCn2nnc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A21 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.3959 0.7841 1634555 TimTec1_006709 Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A22 compound treatment 0.25 0.26064 0.8139 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.6212 0.7232 1298020 TimTec1_006710 CC1=CCC(C(C1)C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 A24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B01 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.549 0.655 1702916 TimTec1_006711 CCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B02 compound treatment -0.187 -0.17636 -0.5508 -0.312 -0.2971 -0.9954 0.143 0.13955 0.4983 -0.605 -0.4871 3211774 TimTec1_006712 Cc1ccccc1CNCCc2c[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B03 compound treatment -0.333 -0.32236 -1.0067 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.5595 -0.5551 1742610 TimTec1_006713 Cc1c(Cl)cccc1NC(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B04 compound treatment 0.267 0.27764 0.867 -0.133 -0.1181 -0.3957 0.538 0.53455 1.9086 1.3741 0.6441 1433621 TimTec1_006714 CN(C)c1nc2c(N)ncnc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B05 compound treatment 0.5 0.51064 1.5947 0.0 0.014904 0.0499 0.714 0.71055 2.537 2.4143 0.8056 3211866 TimTec1_006715 O=S(=O)(CCC#N)c1ccc(Oc2ccc(cc2)S(=O)(=O)CCC#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B06 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 0.3071 0.576 3088376 TimTec1_006716 CC(Sc1ccccc1)C(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B07 compound treatment 0.385 0.39564 1.2355 0.308 0.3229 1.0818 0.0 -0.0034497 -0.0123 1.3308 0.8104 1180218 TimTec1_006717 OC(=O)c1cc2c(ccc3ccccc32)oc1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B08 compound treatment -0.286 -0.27536 -0.8599 -0.267 -0.2521 -0.8446 -0.154 -0.15745 -0.5622 -1.3087 -0.984 3088379 TimTec1_006718 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N2CCN=C2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B09 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5567 0.9622 1330797 TimTec1_006719 Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B10 compound treatment 0.133 0.14364 0.4486 0.5 0.5149 1.7251 0.2 0.19655 0.7018 1.6601 0.8666 3211867 TimTec1_006720 O/N=C/1\CCCc2c1nc(c3ccccc3Cl)n2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B11 compound treatment 0.313 0.32364 1.0107 0.438 0.4529 1.5174 0.4 0.39655 1.4159 2.277 0.9864 1713095 TimTec1_006721 CNC(=O)CC1Nc2ccccc2NC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B12 compound treatment -0.533 -0.52236 -1.6313 -0.125 -0.1101 -0.3689 -0.133 -0.13645 -0.4872 -1.4361 -0.8244 1487671 TimTec1_006722 Cc1ccc(C)c(NC(=O)c2ccco2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B13 compound treatment 0.313 0.32364 1.0107 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 1.0888 0.8095 1579293 TimTec1_006723 CCC(C)N1CCN(CC2CCC=CC2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B14 compound treatment -0.312 -0.30136 -0.9411 -0.357 -0.3421 -1.1461 0.0 -0.0034497 -0.0123 -1.2122 -0.8174 3211868 TimTec1_006724 FC(F)(F)c1nn(CC(=O)N2CCCc3ccccc23)c4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B15 compound treatment 0.105 0.11564 0.3611 0.278 0.2929 0.9813 0.438 0.43455 1.5516 1.6709 0.893 3088384 TimTec1_006725 O/N=C/1\CCC2CN(CC2C1)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B16 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.6946 0.7818 3211869 TimTec1_006726 CCOC(=O)CSc1ncnc2sc(C)c(C)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B17 compound treatment 0.8 0.81064 2.5315 1.429 1.4439 4.0166 0.867 0.86355 3.0833 5.5608 0.9823 1621335 TimTec1_006727 Cc1cc(SCC(=O)Nc2ccccc2)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B18 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5404 0.859 3088387 TimTec1_006728 CSC1=C(C#N)C(CC(=O)N1)c2ccc(cc2)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B19 compound treatment -0.214 -0.20336 -0.6351 0.286 0.3009 1.0081 0.083 0.07955 0.284 0.3794 0.3097 1235770 TimTec1_006729 NC(=O)C1CCN(CCC(=O)Nc2ccccc2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B20 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.2351 -0.7352 1483335 TimTec1_006730 COc1ccc(NC(=O)CC2(Cc3ccccc3)CCOC(C)(C)C2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B21 compound treatment -0.059 -0.048361 -0.151 0.143 0.1579 0.529 0.214 0.21055 0.7518 0.6523 0.7002 1160668 TimTec1_006731 CC(C)C1(CN2CC3CN(C1)CC2)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B22 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.4721 0.6518 1622689 TimTec1_006732 COc1ccc2NC(C3CC=CC3c2c1)c4cc5OCOc5cc4Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B23 mock treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.267 0.26355 0.941 1.1803 0.9552 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 B24 mock treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.6462 0.9626 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C01 compound treatment -0.143 -0.13236 -0.4134 -0.2 -0.1851 -0.6201 0.2 0.19655 0.7018 -0.1915 -0.1871 1335975 TimTec1_006733 C(CN1CCOCC1)Cn2c(cn3c2nc4ccccc43)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C02 compound treatment -0.176 -0.16536 -0.5164 -0.412 -0.3971 -1.3304 -0.115 -0.11845 -0.4229 -1.3104 -0.8804 1454078 TimTec1_006734 COC(=O)c1ccc(cc1)c2nc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C03 compound treatment 0.118 0.12864 0.4017 0.056 0.070904 0.2376 -0.059 -0.06245 -0.223 0.2403 0.4647 1235834 TimTec1_006735 COc1cccc(CN2CCN(CC2)C(C)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C04 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 1253454 TimTec1_006736 Cc1ccc(O)c(CCc2ccc(O)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C05 compound treatment 0.056 0.066639 0.2081 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.6436 0.8625 3211870 TimTec1_006737 CN(Cc1ccccc1)C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C06 compound treatment 0.353 0.36364 1.1356 0.235 0.2499 0.8373 0.063 0.05955 0.2126 1.2618 0.8843 1784507 TimTec1_006738 [O-][n+]1c2CCc3nonc3-c2nn1c4ccccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C07 compound treatment 0.235 0.24564 0.7671 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.6082 0.6805 1708265 TimTec1_006739 Clc1ccc(cc1)C(=O)NCC2(CCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C08 compound treatment -0.187 -0.17636 -0.5508 -0.187 -0.1721 -0.5766 -0.187 -0.19045 -0.68 -1.0435 -0.9957 1294485 TimTec1_006740 COC(=O)c1sc2nc(cc(c3ccccc3)c2c1N)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C09 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.1036 -0.2757 1189050 TimTec1_006741 Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C10 compound treatment 0.071 0.081639 0.2549 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.601 0.955 1225819 TimTec1_006742 Brc1ccc(cc1)C(=O)Oc2ccc3oc(=O)sc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C11 compound treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.118 0.11455 0.409 0.9631 0.9499 3211871 TimTec1_006743 OC(=O)c1cc(nc2ccc(Br)cc12)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 1285755 TimTec1_006744 OC(=O)c1ccc(Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C13 compound treatment 0.286 0.29664 0.9264 -0.154 -0.1391 -0.466 -0.214 -0.21745 -0.7764 -0.1825 -0.1409 1580452 TimTec1_006745 O(c1ccccc1)c2nnc(c3ccccc3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C14 compound treatment 0.25 0.26064 0.8139 -0.176 -0.1611 -0.5397 0.2 0.19655 0.7018 0.5635 0.4686 1550487 TimTec1_006746 CC(=O)N1CC(C=C(C)C1c2ccccc2)c3cnc(c(C)c3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C15 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 -0.176 -0.17945 -0.6407 0.2785 0.2226 1546076 TimTec1_006747 COc1ccc2n(C)c(C)c(C(=O)CSc3ccccc3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C16 compound treatment 0.0 0.010639 0.0332 -0.278 -0.2631 -0.8814 0.563 0.55955 1.9979 0.6638 0.3039 3211872 TimTec1_006748 COc1ccc(CNCCC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C17 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.5017 0.7454 3088471 TimTec1_006749 N#Cc1c(SCc2ccccc2C#N)nsc1SCc3ccccc3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C18 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2771 0.8992 1128012 TimTec1_006750 CC(C)CC(=O)NC(c1ccccc1)c2c(O)ccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C19 compound treatment 0.176 0.18664 0.5829 0.333 0.3479 1.1656 0.316 0.31255 1.116 1.6538 0.9639 1522229 TimTec1_006751 COc1ccccc1C2C3=C(CCCC3=O)N(CC(=O)O)C4=C2C(=O)CCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C20 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 3211873 TimTec1_006752 CC(C)NC(=O)CSCc1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C21 compound treatment -0.125 -0.11436 -0.3571 0.267 0.2819 0.9445 -0.133 -0.13645 -0.4872 0.0578 0.0516 1278138 TimTec1_006753 NC(=O)c1cc(N)ccc1N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C22 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.2428 -0.742 1148287 TimTec1_006754 CC(C)C1=CC2=C(CC(C)(C)CC2=O)OC1N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C23 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.176 -0.17945 -0.6407 -0.4283 -0.6487 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 C24 mock treatment 0.235 0.24564 0.7671 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.9663 0.9281 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D01 compound treatment 0.111 0.12164 0.3799 0.118 0.1329 0.4453 0.353 0.34955 1.2481 1.197 0.8683 1357090 TimTec1_006755 Cc1ccc2n3CCN(CC#N)C4CCc(c43)c(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D02 compound treatment 0.235 0.24564 0.7671 0.667 0.6819 2.2846 0.125 0.12155 0.434 2.0125 0.8219 3088476 TimTec1_006756 COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccc(Cl)c(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D03 compound treatment 0.056 0.066639 0.2081 0.111 0.1259 0.4218 0.176 0.17255 0.6161 0.7194 0.9281 1669245 TimTec1_006757 C(C#Cc1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D04 compound treatment -0.222 -0.21136 -0.6601 -0.25 -0.2351 -0.7876 -0.041 -0.04445 -0.1587 -0.9275 -0.8919 1279830 TimTec1_006758 O=c1cc(N2CCCC2)c3ccccc3o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D05 compound treatment 1.364 1.3746 3.6579 -0.048 -0.033096 -0.1109 0.25 0.24655 0.8803 2.5561 0.6791 3211874 TimTec1_006759 O=C1C(C(=O)c2ccccc12)c3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D06 compound treatment 0.35 0.36064 1.1262 0.421 0.4359 1.4604 0.294 0.29055 1.0374 2.0924 0.9888 1228770 TimTec1_006760 Fc1ccc(cc1)C(CCCN2CCN3CCCCCC3C2)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D07 compound treatment 0.067 0.077639 0.2425 -0.263 -0.2481 -0.8312 0.2 0.19655 0.7018 0.0653 0.0586 1294456 TimTec1_006761 OC(=O)c1ccccc1C(=O)N(Cc2ccccc2)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D08 compound treatment -0.176 -0.16536 -0.5164 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.5995 -0.8262 1150523 TimTec1_006762 O=C1CC(CC2=C1C(Nc3ccccc3N2)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D09 compound treatment -0.4 -0.38936 -1.2159 -0.6 -0.5851 -1.9602 -0.6 -0.60345 -2.1546 -3.0777 -0.975 3088554 TimTec1_006763 COc1ccc2c(c(C)oc2c1)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D10 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.313 0.30955 1.1053 1.0334 0.8526 3088557 TimTec1_006764 CC(=O)Nc1ccc2n(C)c(C)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D11 compound treatment 0.188 0.19864 0.6203 0.294 0.3089 1.0349 0.294 0.29055 1.0374 1.5546 0.977 1170616 TimTec1_006765 Cc1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D12 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.118 0.11455 0.409 0.3925 0.8277 1215173 TimTec1_006766 COc1ccccc1NC(=O)C2=C(C)NC3=C(C2c4ccc(Cl)cc4Cl)C(=O)CC(C)(C)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D13 compound treatment 0.056 0.066639 0.2081 0.118 0.1329 0.4453 -0.056 -0.05945 -0.2123 0.2547 0.4757 1235033 TimTec1_006767 Cc1c(oc2ccccc12)C(=O)OCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D14 compound treatment -0.187 -0.17636 -0.5508 -0.222 -0.2071 -0.6938 -0.125 -0.12845 -0.4586 -0.9834 -0.9858 1338758 TimTec1_006768 CC(C)Oc1ccc(CNC2CCOC(C)(C)C2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D15 compound treatment -0.053 -0.042361 -0.1323 0.3 0.3149 1.055 0.167 0.16355 0.584 0.8699 0.7171 3211875 TimTec1_006769 CCCOc1nc(cc(n1)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D16 compound treatment 0.389 0.39964 1.248 -0.056 -0.041096 -0.1377 -0.057 -0.06045 -0.2158 0.5164 0.4054 3211876 TimTec1_006770 Cc1sc2ncnc(SCC(=O)Nc3cc(C)ccc3C)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D17 compound treatment 0.111 0.12164 0.3799 0.25 0.2649 0.8875 -0.059 -0.06245 -0.223 0.603 0.6086 1122485 TimTec1_006771 Cc1ccc(cc1)c2cn3c(nc4ccccc43)n2CCCN5CCCCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D18 compound treatment 0.095 0.10564 0.3299 -0.05 -0.035096 -0.1176 -0.059 -0.06245 -0.223 -0.0062 -0.0148 1249464 TimTec1_006772 COC(=O)c1ccc(cc1)C2Nc3c(cccc3C4C=CCC42)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D19 compound treatment -0.1 -0.089361 -0.2791 0.222 0.2369 0.7937 0.357 0.35355 1.2624 1.026 0.6763 1389916 TimTec1_006773 CC1CCN(CCC(=O)Nc2ccc3OCOc3c2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D20 compound treatment 0.0 0.010639 0.0332 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.1434 0.6229 1429288 TimTec1_006774 CC(C)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D21 compound treatment 0.176 0.18664 0.5829 0.067 0.081904 0.2744 0.063 0.05955 0.2126 0.6177 0.9105 1645937 TimTec1_006775 COc1cc(ccc1O)C(C#N)N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D22 compound treatment -0.176 -0.16536 -0.5164 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 -0.1625 -0.2209 3088562 TimTec1_006776 COc1ccc(Cl)cc1C(=O)CSc2cc(C)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 D24 mock treatment 0.0 0.010639 0.0332 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.4011 0.8167 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E01 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 0.0039 0.0055 1193138 TimTec1_006777 COC(=O)c1cc(CN2CCN(C)CC2)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E02 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.824 0.9266 1776719 TimTec1_006778 Oc1[nH]c(=O)c(C#N)c2CCN(Cc3ccccc3)Cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E03 compound treatment 0.313 0.32364 1.0107 0.357 0.3719 1.246 0.133 0.12955 0.4626 1.57 0.9403 1574650 TimTec1_006779 CC(C)CNC(=O)c1cccc(NC(=O)c2ccco2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E04 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3565 -0.7683 1646030 TimTec1_006780 CC(Nc1ncnc2ccccc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E05 compound treatment -0.533 -0.52236 -1.6313 -0.286 -0.2711 -0.9082 -0.133 -0.13645 -0.4872 -1.7475 -0.9056 1655517 TimTec1_006781 CCCCC1(CC(C)(OC1=O)c2csc(N)n2)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E06 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.429 0.42555 1.5194 1.195 0.7616 1315927 TimTec1_006782 CN1CCCC(C1)OC(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E07 compound treatment -0.071 -0.060361 -0.1885 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2167 -0.8426 1216871 TimTec1_006783 CCCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E08 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.6757 0.8386 1623058 TimTec1_006784 COc1ccc(Cl)cc1Nc2nc3cc(C)ccc3cc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E09 compound treatment 0.313 0.32364 1.0107 0.25 0.2649 0.8875 0.357 0.35355 1.2624 1.8248 0.9892 3211956 TimTec1_006785 OC(=O)C1CC=CCC1C(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E10 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 0.071 0.06755 0.2412 0.768 0.9434 1216589 TimTec1_006786 COc1ccc(cc1)N(C=O)C(C(=O)Nc2c(C)cccc2C)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E11 compound treatment 0.2 0.21064 0.6578 0.059 0.073904 0.2476 0.286 0.28255 1.0089 1.1052 0.8989 1547982 TimTec1_006787 C=CCC1(CCCCC1)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E12 compound treatment -0.2 -0.18936 -0.5914 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 -0.1071 -0.1187 1164189 TimTec1_006788 Cc1nc(N)nc(O)c1Oc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E13 compound treatment 0.308 0.31864 0.9951 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 0.2788 0.2437 1614806 TimTec1_006789 CCC1(C)CC(CC(=O)OC(C)CN(C)C)(CCO1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E14 compound treatment 0.133 0.14364 0.4486 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.2094 0.9604 1071490 TimTec1_006790 COc1ccc(CCNC(=O)C(c2ccccc2)c3ccccc3)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E15 compound treatment -0.231 -0.22036 -0.6882 -0.083 -0.068096 -0.2281 -0.091 -0.09445 -0.3372 -0.7237 -0.9051 1306668 TimTec1_006791 COc1ccc(C)cc1NCc2ccccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E16 compound treatment 0.333 0.34364 1.0731 0.231 0.2459 0.8239 0.385 0.38155 1.3623 1.8818 0.9801 1737928 TimTec1_006792 CCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E17 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5755 0.856 1514112 TimTec1_006793 Clc1ccccc1CNC(=O)C2(CCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E18 compound treatment 0.643 0.65364 2.0412 0.5 0.5149 1.7251 0.571 0.56755 2.0265 3.3445 0.9972 3088573 TimTec1_006794 CNCC(O)Cn1c2CCCCc2c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E19 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.3612 0.6047 1478401 TimTec1_006795 CCCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E20 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.2918 0.7917 1241738 TimTec1_006796 COc1ccc(CCNC(=O)C(C)(C)C)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E21 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.1215 -0.3095 3087516 TimTec1_006797 CC(=O)Nc1c(O)nc(SCC(=O)N2CCOCC2)nc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E22 compound treatment -0.154 -0.14336 -0.4477 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.3857 -0.781 1605940 TimTec1_006798 S=C(NCC1CCCO1)NC2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E23 mock treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.467 0.46355 1.6551 1.1235 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 E24 mock treatment 0.0 0.010639 0.0332 0.053 0.067904 0.2275 0.067 0.06355 0.2269 0.2815 0.8715 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F01 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.5668 0.7657 1786318 TimTec1_006799 Cc1ccc(SCC(=O)Nc2cccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F02 compound treatment -0.562 -0.55136 -1.7218 0.2 0.2149 0.72 0.071 0.06755 0.2412 -0.4392 -0.2334 3087518 TimTec1_006800 Cc1ccc2nc(Nc3cccc(c3)C(F)(F)F)c(C#N)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F03 compound treatment -0.056 -0.045361 -0.1417 0.235 0.2499 0.8373 0.133 0.12955 0.4626 0.6687 0.6915 1787075 TimTec1_006801 O=C(OCCN1CCOCC1)C(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F04 compound treatment -0.214 -0.20336 -0.6351 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.4939 -0.7389 3211957 TimTec1_006802 Cc1ccc(cc1)S(=O)(=O)C(CC(=O)c2ccco2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F05 compound treatment 0.467 0.47764 1.4916 0.267 0.2819 0.9445 0.267 0.26355 0.941 1.9498 0.9746 3087520 TimTec1_006803 COc1nc(nc2ccccc12)c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F06 compound treatment -0.062 -0.051361 -0.1604 -0.143 -0.1281 -0.4292 -0.286 -0.28945 -1.0335 -0.9371 -0.8289 1271720 TimTec1_006804 Cc1ccccc1OCc2nnc(N)s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F07 compound treatment 0.5 0.51064 1.5947 -0.143 -0.1281 -0.4292 -0.25 -0.25345 -0.905 0.1504 0.0799 1606230 TimTec1_006805 Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F08 compound treatment 0.133 0.14364 0.4486 0.313 0.3279 1.0986 0.071 0.06755 0.2412 1.0325 0.8527 1628397 TimTec1_006806 Cn1c(SCC(=O)NC2CCCCC2)nc3n(C)c(=O)n(C)c(=O)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F09 compound treatment 0.2 0.21064 0.6578 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.4579 0.9647 1514196 TimTec1_006807 OC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F10 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 1327645 TimTec1_006808 Nc1cccc(c1)C(=O)Nc2nccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.5493 0.7803 1408003 TimTec1_006809 CC(CC(=O)O)n1nnc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F12 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.188 0.18455 0.6589 0.5581 0.781 3211958 TimTec1_006810 NC(=O)Cn1nc(c2CCCCc21)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F13 compound treatment 1.143 1.1536 3.3719 0.588 0.6029 2.0199 0.5 0.49655 1.773 4.1366 0.9593 1545556 TimTec1_006811 CNCC(O)CN1CCN(CC1)c2ccccc2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F14 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.3208 -0.5554 1280870 TimTec1_006812 O=S1OCC(COc2cccc3ccccc23)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F15 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4222 0.9961 3087526 TimTec1_006813 CCc1ccc(nc1)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F16 compound treatment 0.313 0.32364 1.0107 0.067 0.081904 0.2744 0.2 0.19655 0.7018 1.1471 0.9099 1386778 TimTec1_006814 COc1cc(ccc1OCC(=O)Nc2ccccc2C)C3C(=C(N)OC4=C3C(=O)CC(C)(C)C4)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F17 compound treatment -0.062 -0.051361 -0.1604 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3475 -0.7582 1919073 TimTec1_006815 CC(C)(C)S(=O)(=O)c1cccs1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F18 compound treatment 0.467 0.47764 1.4916 0.5 0.5149 1.7251 0.571 0.56755 2.0265 3.0271 0.9922 1656061 TimTec1_006816 COc1ccc(cc1)C2CC(=O)NC(=C2C#N)SCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F19 compound treatment 0.714 0.72464 2.263 0.571 0.5859 1.963 0.733 0.72955 2.6049 3.9438 0.9934 1199433 TimTec1_006817 Cc1ccc2n3CCN(CC(O)CN4CCCC4)C5CCCc(c53)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F20 compound treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.2266 -0.4018 1221052 TimTec1_006818 Oc1ccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F21 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.7051 0.9733 1475350 TimTec1_006819 CCN1N=C(CCC1=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F22 compound treatment 0.4 0.41064 1.2824 0.0 0.014904 0.0499 0.429 0.42555 1.5194 1.6465 0.8278 1392419 TimTec1_006820 Cc1ccc(OCC(=O)N2CCN(CC3CC4CC3C=C4)CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F23 mock treatment 0.067 0.077639 0.2425 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 0.058 0.1169 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 F24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G01 compound treatment -0.077 -0.066361 -0.2072 -0.214 -0.1991 -0.667 0.462 0.45855 1.6373 0.4405 0.2475 1567385 TimTec1_006821 COc1ccc(CNc2cc(C)cc(C)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G02 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 -0.3231 -0.9706 3087531 TimTec1_006822 CC1CC2(CCCCC2)N(C(=O)C)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G03 compound treatment -0.111 -0.10036 -0.3134 -0.238 -0.2231 -0.7474 -0.235 -0.23845 -0.8514 -1.104 -0.9392 3211959 TimTec1_006823 Cc1sc2ncnc(SCc3ccc(C)cc3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G04 compound treatment -0.125 -0.11436 -0.3571 -0.227 -0.2121 -0.7106 0.267 0.26355 0.941 -0.0732 -0.0594 1130050 TimTec1_006824 CCC(C)OC(=O)C1=C(C)NC2=C(C1c3ccc(C)o3)C(=O)CC(C2)c4ccc(OC)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G05 compound treatment -0.235 -0.22436 -0.7007 -0.167 -0.1521 -0.5096 -0.2 -0.20345 -0.7264 -1.1181 -0.989 1376669 TimTec1_006825 CC(Cc1ccccc1)NC(=O)C2CCCNC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G06 compound treatment 0.471 0.48164 1.5041 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 1.3447 0.7811 1285783 TimTec1_006826 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3ccccc3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G07 compound treatment 0.563 0.57364 1.7914 0.353 0.3679 1.2326 0.375 0.37155 1.3266 2.5118 0.9861 1630547 TimTec1_006827 OCC(NC(=O)c1cncc(O)c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G08 compound treatment 0.125 0.13564 0.4236 -0.375 -0.3601 -1.2064 0.071 0.06755 0.2412 -0.3127 -0.2403 1290578 TimTec1_006828 NC1=C(C#N)C2(CCCCC2)C(=C(N1)SCc3ccccc3)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G09 compound treatment 0.375 0.38564 1.2043 0.467 0.4819 1.6145 0.133 0.12955 0.4626 1.8945 0.9167 1492451 TimTec1_006829 O=C(CN(C1CCCCC1)C(=O)c2ccccc2)Nc3nc(cs3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G10 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1689 0.6495 1506265 TimTec1_006830 CC(CN1CCCCC1)OC(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G11 compound treatment 0.421 0.43164 1.348 0.3 0.3149 1.055 0.444 0.44055 1.573 2.2955 0.9874 1676645 TimTec1_006831 Clc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G12 compound treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 0.0644 0.1361 1179682 TimTec1_006832 CCOc1ccc2nc3CCCCc3c(C(=O)O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G13 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.214 0.21055 0.7518 0.4733 0.585 3212025 TimTec1_006833 CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G14 compound treatment 0.25 0.26064 0.8139 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.9064 0.9092 1719128 TimTec1_006834 CCCCC1CN2CCc3c([nH]c4ccccc34)C2(C)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G15 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.6531 0.7818 1540479 TimTec1_006835 CNC(=O)c1c(O)c2ccccc2n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G16 compound treatment -0.067 -0.056361 -0.176 -0.235 -0.2201 -0.7374 -0.143 -0.14645 -0.5229 -0.8292 -0.9004 3087554 TimTec1_006836 CC(C)C(=O)Nc1cccc2nsnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G17 compound treatment 0.438 0.44864 1.4011 0.533 0.5479 1.8356 0.2 0.19655 0.7018 2.2739 0.9421 1681031 TimTec1_006837 CCC(C)N1CCN(CC1)C(=O)C(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G18 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.244 0.2813 1312686 TimTec1_006838 CCOC(=O)c1sc(nc1C)N2C(C(=C(O)C2=O)C(=O)c3ccc(OC)c(C)c3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G19 compound treatment 0.2 0.21064 0.6578 -0.133 -0.1181 -0.3957 0.083 0.07955 0.284 0.3153 0.3853 3087555 TimTec1_006839 CC(=O)n1c(=O)n(C(=O)C)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G20 compound treatment -0.4 -0.38936 -1.2159 -0.375 -0.3601 -1.2064 -0.214 -0.21745 -0.7764 -1.8468 -0.982 3212026 TimTec1_006840 COc1ccc(CNCCC2(CCOC(C)(C)C2)c3ccccc3)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G21 compound treatment -0.077 -0.066361 -0.2072 0.071 0.085904 0.2878 -0.077 -0.08045 -0.2872 -0.1193 -0.2615 1426762 TimTec1_006841 CC(=C)CNCC1OCCc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G22 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0631 -0.1825 1432528 TimTec1_006842 Fc1ccccc1C(=O)N2CCC(Cc3ccccc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G23 mock treatment -0.067 -0.056361 -0.176 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.1483 0.3097 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 G24 mock treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.2644 0.4585 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H01 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.167 0.16355 0.584 0.5999 0.8318 1714695 TimTec1_006843 Nc1nncn1C(=O)c2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H02 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.235 0.23155 0.8268 0.6317 0.7377 3087557 TimTec1_006844 Cc1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H03 compound treatment 0.0 0.010639 0.0332 -0.474 -0.4591 -1.5381 -0.059 -0.06245 -0.223 -0.9976 -0.6417 1542138 TimTec1_006845 OC(=O)CC(NC(=O)c1ccccc1Cl)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H04 compound treatment 0.056 0.066639 0.2081 -0.211 -0.1961 -0.657 0.118 0.11455 0.409 -0.023 -0.0287 1720177 TimTec1_006846 Brc1ccc(o1)C(=O)Nc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H05 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.111 -0.11445 -0.4086 -0.6715 -0.7562 1733502 TimTec1_006847 COc1ccccc1NC(=O)Cc2csc(N)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H06 compound treatment -0.158 -0.14736 -0.4602 0.053 0.067904 0.2275 -0.059 -0.06245 -0.223 -0.2631 -0.4701 1681208 TimTec1_006848 O=C1OC2(C3CCCC2C31Sc4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H07 compound treatment -0.238 -0.22736 -0.71 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 -0.2042 -0.1933 1675342 TimTec1_006849 CC1(C)Cc2c(CO1)sc3c2c(=O)n(Cc4ccccc4)c5nncn53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H08 compound treatment -0.278 -0.26736 -0.8349 0.176 0.1909 0.6396 -0.187 -0.19045 -0.68 -0.5054 -0.4035 3212027 TimTec1_006850 CC(C)CCn1c(nc2ccccc12)C(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H09 compound treatment 0.059 0.069639 0.2175 0.375 0.3899 1.3063 0.5 0.49655 1.773 1.9034 0.8601 1775014 TimTec1_006851 Oc1c(C(=O)NCCN2CCOCC2)c(=O)[nH]c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H10 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 -0.235 -0.23845 -0.8514 0.2654 0.204 1635890 TimTec1_006852 CCCCC(=O)Nc1sc2CCCCc2c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H11 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.6118 0.9615 3087563 TimTec1_006853 OC(=O)c1ccc(CSCc2ccccc2)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H12 compound treatment 0.188 0.19864 0.6203 -0.105 -0.090096 -0.3018 0.353 0.34955 1.2481 0.9045 0.6342 3212028 TimTec1_006854 C(Cc1nc2ccccc2s1)c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H13 compound treatment -0.125 -0.11436 -0.3571 0.643 0.6579 2.2042 -0.071 -0.07445 -0.2658 0.9129 0.406 1288163 TimTec1_006855 CCc1nc(NCc2ccccc2)c(C#N)c3CC(C)(C)OCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H14 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.5573 -0.7335 1574023 TimTec1_006856 O=C(CSCc1ccccc1)Nc2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H15 compound treatment -0.222 -0.21136 -0.6601 0.35 0.3649 1.2225 -0.353 -0.35645 -1.2727 -0.4101 -0.2176 1780586 TimTec1_006857 COc1ccc(cc1OC)/C(=C/N2CCOCC2)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H16 compound treatment -0.111 -0.10036 -0.3134 0.833 0.8479 2.8407 0.333 0.32955 1.1767 2.1385 0.6919 1294188 TimTec1_006858 CCOC(=O)CSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2OC)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H17 compound treatment 0.375 0.38564 1.2043 0.294 0.3089 1.0349 0.067 0.06355 0.2269 1.4238 0.8877 1244483 TimTec1_006859 O=C(Nc1ccccn1)c2cccc(c2)C(=O)Nc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H18 compound treatment 0.353 0.36364 1.1356 0.158 0.1729 0.5793 0.063 0.05955 0.2126 1.1129 0.8611 1620067 TimTec1_006860 OC(=O)CSCC(=O)N(c1ccccc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H19 compound treatment 0.0 0.010639 0.0332 0.263 0.2779 0.9311 0.063 0.05955 0.2126 0.6795 0.7111 3212030 TimTec1_006861 CN(C)c1ccc(cc1)C(=O)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H20 compound treatment 0.647 0.65764 2.0537 0.563 0.5779 1.9361 0.5 0.49655 1.773 3.3272 0.9982 1410666 TimTec1_006862 CC(C)N1CCN(CC1)C(=O)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H21 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.267 0.26355 0.941 0.8345 0.8288 3087568 TimTec1_006863 COC(=O)c1ccc(C(=O)OC)c2c(ccc(C(=O)OC)c12)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H22 compound treatment -0.071 -0.060361 -0.1885 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.1966 0.4679 1331832 TimTec1_006864 O=C(Cc1ccccc1)N2CCN(CCCc3ccccc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H23 mock treatment -0.053 -0.042361 -0.1323 -0.111 -0.096096 -0.3219 0.056 0.05255 0.1876 -0.1539 -0.3893 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 H24 mock treatment 0.125 0.13564 0.4236 -0.176 -0.1611 -0.5397 0.063 0.05955 0.2126 0.0557 0.0776 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I01 compound treatment 0.143 0.15364 0.4798 0.083 0.097904 0.328 0.154 0.15055 0.5375 0.7767 0.9811 1174741 TimTec1_006865 Brc1ccc(cc1)C(=O)N(C2CCCCC2)c3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I02 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.9362 0.8088 3087571 TimTec1_006866 COC(=O)C(N)CSC1CCCCO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I03 compound treatment 0.143 0.15364 0.4798 0.077 0.091904 0.3079 0.083 0.07955 0.284 0.6188 0.9715 3212031 TimTec1_006867 COC(=O)c1ccccc1NC(=O)CSc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I04 compound treatment 0.438 0.44864 1.4011 0.385 0.3999 1.3398 0.071 0.06755 0.2412 1.7217 0.8813 1545093 TimTec1_006868 CCC(Sc1nc2ccccc2n1CC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I05 compound treatment 0.133 0.14364 0.4486 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 1.0061 0.7284 1715211 TimTec1_006869 COc1ccc2[nH]c3c(=O)[nH]cnc3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I06 compound treatment 0.214 0.22464 0.7015 0.308 0.3229 1.0818 0.308 0.30455 1.0874 1.6574 0.9827 3087574 TimTec1_006870 Cc1c(csc1c2ccccc2)C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I07 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.841 0.9135 1913865 TimTec1_006871 c1c(nn(c1c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I08 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1606194 TimTec1_006872 CCOc1ccc(cc1)N(Cc2cccc3ccccc23)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I09 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.8121 0.9991 1715376 TimTec1_006873 Cn1c(CC(O)c2cccc3ccccc23)nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I10 compound treatment 0.077 0.087639 0.2737 -0.154 -0.1391 -0.466 0.083 0.07955 0.284 0.053 0.0867 1788181 TimTec1_006874 CC(CN1CCCCC1)OC(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I11 compound treatment 0.333 0.34364 1.0731 0.053 0.067904 0.2275 0.333 0.32955 1.1767 1.4303 0.8891 3212032 TimTec1_006875 CCc1ccc2[nH]c(=O)c(cc2c1)C(N3CCc4ccccc4C3)c5nnnn5C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I12 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.143 -0.14645 -0.5229 -0.3622 -0.6686 1156988 TimTec1_006876 CCc1nc2ccccc2c(C(=O)Nc3cccc(Cl)c3)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.333 0.32955 1.1767 0.7274 0.6174 1413757 TimTec1_006877 CCOc1ccccc1NC(=O)CSc2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I14 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.0688 0.1318 1330225 TimTec1_006878 CCCN(CCC)c1ncnc2ccc(Br)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I15 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1689 0.6495 1340925 TimTec1_006879 C(N1CCNCC1)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I16 compound treatment 0.889 0.89964 2.8095 0.933 0.9479 3.1758 0.688 0.68455 2.4442 4.8667 0.9944 1241212 TimTec1_006880 CCN1CCc2c(C#N)c(N)sc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I17 compound treatment 0.4 0.41064 1.2824 0.0 0.014904 0.0499 0.214 0.21055 0.7518 1.2033 0.809 1412589 TimTec1_006881 Nc1c(sc2nccc(Nc3ccccc3)c12)C(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I18 compound treatment 0.357 0.36764 1.1481 0.167 0.1819 0.6094 0.077 0.07355 0.2626 1.1663 0.8795 3212033 TimTec1_006882 CCc1noc2CC(C/C(=N/O)/c12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I19 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.9513 0.9956 1592654 TimTec1_006883 O=C(CCN1CCCCC1)NCC2OCCc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I20 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 -0.071 -0.07445 -0.2658 0.7899 0.6651 1513792 TimTec1_006884 O=c1oc2ccccc2n1Cn3c(=O)oc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I21 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.357 -0.36045 -1.287 -1.2114 -0.8595 1204391 TimTec1_006885 COc1ccc(cc1)c2c(C)oc3ccc(Cl)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I22 compound treatment 0.071 0.081639 0.2549 0.231 0.2459 0.8239 0.077 0.07355 0.2626 0.7745 0.8591 1380204 TimTec1_006886 CCN(Cc1ccccc1)c2ccc(cc2)C3C4=C(CCCC4=O)Nc5[nH]c(=O)[nH]c(=O)c35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 I24 mock treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 -0.214 -0.21745 -0.7764 -0.0598 -0.0594 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J01 compound treatment -0.14 -0.12936 -0.404 -0.143 -0.1281 -0.4292 0.095 0.09155 0.3269 -0.2923 -0.4337 3087584 TimTec1_006887 Clc1nc(Cl)nc(Nc2ccccc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J02 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 1255613 TimTec1_006888 CC1OC(C)C(C)C(O1)c2ccccc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J03 compound treatment 0.125 0.13564 0.4236 0.214 0.2289 0.7669 0.4 0.39655 1.4159 1.5048 0.9038 3212106 TimTec1_006889 CS(=O)(O)C1=C(O)C(=O)N(CCCC(=O)O)C1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J04 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.286 0.28255 1.0089 1.0076 0.8831 1787696 TimTec1_006890 CCCOc1cccc(NC(=O)c2occc2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J05 compound treatment 0.467 0.47764 1.4916 0.5 0.5149 1.7251 0.467 0.46355 1.6551 2.8127 0.9982 1641308 TimTec1_006891 O=C(Cn1nnc(n1)c2ccccc2)N(c3ccccc3)c4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J06 compound treatment -0.077 -0.066361 -0.2072 -0.143 -0.1281 -0.4292 -0.154 -0.15745 -0.5622 -0.692 -0.9389 1234881 TimTec1_006892 Nc1ncc(Cc2cccc(Cl)c2)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J07 compound treatment 0.429 0.43964 1.3729 0.429 0.4439 1.4872 0.214 0.21055 0.7518 2.0854 0.9658 1553139 TimTec1_006893 O=S(=O)(N1CCOCC1)c2ccc3oc4ccccc4c3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J08 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 0.3559 0.4986 1369411 TimTec1_006894 OC(COc1ccccc1Br)CN2CCNCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J09 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.0884 -0.2147 3212107 TimTec1_006895 Cc1ccc(SCC(=O)NC(C)(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J10 compound treatment 0.333 0.34364 1.0731 0.067 0.081904 0.2744 0.6 0.59655 2.13 2.0078 0.8363 3087605 TimTec1_006896 NC(Cc1cccc2nsnc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J11 compound treatment 0.0 0.010639 0.0332 0.313 0.3279 1.0986 0.071 0.06755 0.2412 0.7927 0.7045 1081906 TimTec1_006897 Clc1ccc(OCc2ccccc2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J12 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.8149 0.9336 1194697 TimTec1_006898 CC1(C)CC(=O)c2cc3c(N)c(sc3nc2C1)C(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J13 compound treatment 0.0 0.010639 0.0332 -0.04 -0.025096 -0.0841 -0.154 -0.15745 -0.5622 -0.3539 -0.6216 1782465 TimTec1_006899 CNc1c(NC(=O)C)c(=O)oc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J14 compound treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5429 0.8009 1212146 TimTec1_006900 O=C(COc1ccccc1)NCc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J15 compound treatment 0.313 0.32364 1.0107 0.267 0.2819 0.9445 0.4 0.39655 1.4159 1.9463 0.9832 1194336 TimTec1_006901 COc1ccc(Nc2nc3nonc3nc2N4CCCCCC4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J16 compound treatment -0.071 -0.060361 -0.1885 -0.231 -0.2161 -0.724 0.0 -0.0034497 -0.0123 -0.5339 -0.7136 1574232 TimTec1_006902 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4cccs4)C(=O)C5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J17 compound treatment -0.125 -0.11436 -0.3571 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 -0.2027 -0.2456 1580883 TimTec1_006903 Nc1c(C#N)sc2nc(N3CCCCC3)c4CCCCc4c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J18 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.4394 0.8415 3212108 TimTec1_006904 CC(NC(=O)c1ccccc1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J19 compound treatment 0.429 0.43964 1.3729 0.133 0.1479 0.4955 0.067 0.06355 0.2269 1.2098 0.819 1166248 TimTec1_006905 CSc1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J20 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.2931 0.8686 3087610 TimTec1_006906 CCC(Cc1ccccc1)NC(=O)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J21 compound treatment 0.2 0.21064 0.6578 0.333 0.3479 1.1656 0.143 0.13955 0.4983 1.3404 0.9386 1446397 TimTec1_006907 OC(=O)c1ccc2[nH]c3CCSCc3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J22 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.286 0.28255 1.0089 1.3779 0.982 1265101 TimTec1_006908 CC(CN1CCOCC1)OC(=O)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J23 mock treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 0.3366 0.5842 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 J24 mock treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 0.25 0.24655 0.8803 0.6727 0.6731 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K01 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 1298728 TimTec1_006909 Clc1ccc(OCC(=O)N(C2CCCCC2)c3ccccn3)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K02 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.133 -0.13645 -0.4872 -0.5099 -0.7843 1532077 TimTec1_006910 Cc1c(C)c2cc(ccc2n1Cc3ccccc3)C(=O)OCCN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K03 compound treatment 0.313 0.32364 1.0107 0.571 0.5859 1.963 0.286 0.28255 1.0089 2.2993 0.9472 1516458 TimTec1_006911 OC1(CCN(Cc2ccccc2)[C@@H]3CCCC[C@@H]31)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K04 compound treatment 0.75 0.76064 2.3754 0.063 0.077904 0.261 0.125 0.12155 0.434 1.7727 0.7299 1296444 TimTec1_006912 Fc1ccccc1C(=O)N2CCNCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K05 compound treatment 0.188 0.19864 0.6203 0.667 0.6819 2.2846 0.4 0.39655 1.4159 2.4946 0.9044 1669803 TimTec1_006913 CC(=O)Nc1ccc(cc1)C(C#N)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K06 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 3212109 TimTec1_006914 CCC1CCCCN1C(=O)c2ccc(cc2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K07 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.077 0.07355 0.2626 0.4569 0.8133 1352014 TimTec1_006915 CCOc1ccc(CN2CCN(Cc3ccco3)CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K08 compound treatment -0.267 -0.25636 -0.8006 -0.187 -0.1721 -0.5766 -0.2 -0.20345 -0.7264 -1.2145 -0.9913 1338673 TimTec1_006916 COc1ccc(CCNC(=O)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K09 compound treatment 0.071 0.081639 0.2549 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5919 0.9323 1695069 TimTec1_006917 COc1ccc(cc1)c2csc(NCC=C)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 1788186 TimTec1_006918 CC(CN1CCOCC1)OC(=O)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K11 compound treatment -0.067 -0.056361 -0.176 0.188 0.2029 0.6798 0.188 0.18455 0.6589 0.6713 0.6971 3212110 TimTec1_006919 CCc1ccc2[nH]c(=O)c(cc2c1)C(N3CCN(CC3)C(=O)c4ccco4)c5nnnn5C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K12 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.654 0.9632 1144082 TimTec1_006920 CCc1c(C)nc2ccc(OC)cc2c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K13 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 -0.187 -0.19045 -0.68 0.0263 0.0301 1778845 TimTec1_006921 OC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K14 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.0569 0.1076 3087618 TimTec1_006922 CCN(CC)c1scc([s+]1)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K15 compound treatment 2.867 2.8776 4.7945 0.071 0.085904 0.2878 0.067 0.06355 0.2269 3.0653 0.6375 1353321 TimTec1_006923 CCCOc1ccc(cc1)C(=O)N2CCCC2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K16 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.063 0.05955 0.2126 0.0412 0.1486 1042930 TimTec1_006924 CC(C)CCOc1ccc(cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K17 compound treatment 0.25 0.26064 0.8139 0.313 0.3279 1.0986 0.25 0.24655 0.8803 1.6124 0.9916 1312438 TimTec1_006925 CC(NC(=O)c1ccccc1)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K18 compound treatment -0.118 -0.10736 -0.3353 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.3531 0.4275 1382221 TimTec1_006926 CCOC(=O)c1[nH]c2ccccc2c1NC=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K19 compound treatment 0.333 0.34364 1.0731 0.133 0.1479 0.4955 0.083 0.07955 0.284 1.0697 0.8799 1215729 TimTec1_006927 Cc1cc2c(o1)-c3c(CCC2(C)c4ccccc4)oc5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K20 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 0.286 0.28255 1.0089 1.1309 0.8971 1052507 TimTec1_006928 OC(CC(=O)Nc1ccccc1)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K21 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9265 0.9253 3087624 TimTec1_006929 COC(=O)CCCCC1=C(NC(=O)C)C(CS1)NC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K22 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 0.1067 0.1268 3212111 TimTec1_006930 CC1CCN(CC1)C(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K23 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.2067 -0.3748 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 K24 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.542 0.7747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L01 compound treatment 1.556 1.5666 3.8695 0.143 0.1579 0.529 0.133 0.12955 0.4626 2.8066 0.7136 1026720 TimTec1_006931 Cc1nc2ccc(cc2nc1C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L02 compound treatment 0.059 0.069639 0.2175 -0.042 -0.027096 -0.0908 0.0 -0.0034497 -0.0123 0.066 0.2798 1370462 TimTec1_006932 CCc1ccc(CN2CCN(CC2)C(=O)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L03 compound treatment 0.176 0.18664 0.5829 -0.125 -0.1101 -0.3689 -0.5 -0.50345 -1.7976 -0.9143 -0.4749 3212112 TimTec1_006933 C(Cc1ccc2OCOc2c1)NCc3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L04 compound treatment 0.353 0.36364 1.1356 0.333 0.3479 1.1656 0.067 0.06355 0.2269 1.4596 0.8883 1152478 TimTec1_006934 COc1cc(cc(OC)c1OC)C(=O)N2CCNCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L05 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.6067 0.7908 1921415 TimTec1_006935 O=C(C(c1ccccc1)c2ccccc2)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L06 compound treatment 0.176 0.18664 0.5829 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.4665 0.7411 1655667 TimTec1_006936 OC(=O)CCNC(=O)c1ccc2OCCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L07 compound treatment 0.053 0.063639 0.1987 0.222 0.2369 0.7937 0.2 0.19655 0.7018 0.9782 0.9074 1189724 TimTec1_006937 COc1ccc(cc1)C(=O)NC(C)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L08 compound treatment 0.765 0.77564 2.4222 0.267 0.2819 0.9445 0.25 0.24655 0.8803 2.452 0.8933 3212113 TimTec1_006938 COc1ccc(cc1)C2CC(=O)C=C(C2)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L09 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1426 0.2759 3087630 TimTec1_006939 Brc1ccc(cc1)C(=O)COC(=O)Cc2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L10 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.2374 -0.3814 3212114 TimTec1_006940 CC1CCN(C2CCCCC12)C(=O)c3cc4nc(cc(n4n3)C(F)(F)F)c5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L11 compound treatment 0.056 0.066639 0.2081 0.263 0.2779 0.9311 0.056 0.05255 0.1876 0.766 0.7878 3087632 TimTec1_006941 Nc1ccc(cc1)S(=O)(=O)CCC#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L12 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.404 0.6448 1238387 TimTec1_006942 COc1ccc2oc(C)c(C(O)c3cc4ccccc4o3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L13 compound treatment -0.133 -0.12236 -0.3821 0.429 0.4439 1.4872 -0.077 -0.08045 -0.2872 0.4722 0.3023 1613108 TimTec1_006943 OC1=C(C(N(CC=C)C1=O)c2ccccc2Cl)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L14 compound treatment -0.125 -0.11436 -0.3571 -0.227 -0.2121 -0.7106 0.0 -0.0034497 -0.0123 -0.6236 -0.784 1237166 TimTec1_006944 Cc1ccc(cc1)C(N)(CC=C)CC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L15 compound treatment -0.059 -0.048361 -0.151 0.056 0.070904 0.2376 -0.312 -0.31545 -1.1263 -0.6003 -0.5171 1169243 TimTec1_006945 CC1(C)CC(CCO1)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L16 compound treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 -0.214 -0.21745 -0.7764 0.2021 0.1804 3212188 TimTec1_006946 Cc1ccsc1/C=N/c2ccc(Nc3ccccc3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L17 compound treatment 0.059 0.069639 0.2175 0.235 0.2499 0.8373 0.063 0.05955 0.2126 0.7317 0.8214 1316960 TimTec1_006947 CC1(C)Cc2c(CO1)c(nc3sc(C#N)c(N)c23)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L18 compound treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 0.133 0.12955 0.4626 0.112 0.2024 1615665 TimTec1_006948 CCCCn1c(=O)c(C(=O)Nc2nccs2)c(O)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L19 compound treatment 0.353 0.36364 1.1356 0.118 0.1329 0.4453 -0.125 -0.12845 -0.4586 0.6479 0.4972 1477509 TimTec1_006949 O=C(Oc1ccccc1)Oc2ccc3c(c2)oc(=O)c4ccccc43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L20 compound treatment 0.294 0.30464 0.9514 0.765 0.7799 2.6129 0.5 0.49655 1.773 3.0814 0.9344 1785312 TimTec1_006950 CCc1c(C(=O)O)c2ccccc2[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L21 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.1644 0.4689 1349942 TimTec1_006951 Cc1cccc(NC(=O)c2ccc(Br)o2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L22 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 0.714 0.71055 2.537 2.0132 0.7605 1693483 TimTec1_006952 OC(=O)c1ccc(cc1)C2Nc3ccccc3C4C=CCC42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L23 mock treatment 0.235 0.24564 0.7671 0.158 0.1729 0.5793 0.222 0.21855 0.7803 1.2279 0.9917 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 L24 mock treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.2922 0.5665 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M01 compound treatment -0.231 -0.22036 -0.6882 -0.167 -0.1521 -0.5096 0.083 0.07955 0.284 -0.5275 -0.5847 3087638 TimTec1_006953 C[N+]1(CCC(=N1)N)c2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M02 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.333 0.32955 1.1767 1.088 0.8065 1194545 TimTec1_006954 OC(=O)COc1cccc2nsnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M03 compound treatment 0.333 0.34364 1.0731 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.7902 0.7078 1448407 TimTec1_006955 CCOC(=O)C1=C(NC(=O)c2ccccc2)c3ccccc3CC41CCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M04 compound treatment 0.25 0.26064 0.8139 0.5 0.5149 1.7251 0.214 0.21055 0.7518 1.8999 0.9267 1380989 TimTec1_006956 COC(=O)C1=C(C)NC2=C(C1c3cccc4ccccc34)C(=O)CC(C2)c5ccc(OC)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M05 compound treatment 0.4 0.41064 1.2824 0.133 0.1479 0.4955 0.214 0.21055 0.7518 1.4605 0.9321 1304492 TimTec1_006957 Fc1ccc(cc1)C(=O)CCCN2Cc3ccccc3C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M06 compound treatment 0.571 0.58164 1.8164 0.333 0.3479 1.1656 0.385 0.38155 1.3623 2.5082 0.9827 1290371 TimTec1_006958 CCCn1c2nc(C)c(C(=O)c3cccs3)n2c4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M07 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.574 0.7713 1210412 TimTec1_006959 Cc1ccc(NC(=O)c2c3CCCCc3nc4ccccc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M08 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0153 0.0422 1472306 TimTec1_006960 Cc1ccc2nc(NC(=O)c3ccccc3F)sc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M09 compound treatment 0.25 0.26064 0.8139 0.4 0.4149 1.3901 0.188 0.18455 0.6589 1.6529 0.9497 3212189 TimTec1_006961 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(OCc3ccc(Cl)cc3Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M10 compound treatment 0.071 0.081639 0.2549 0.308 0.3229 1.0818 0.154 0.15055 0.5375 1.0821 0.8765 1788812 TimTec1_006962 CC1=Nc2ccccc2NC(=O)C1Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.1331 -0.23 1185528 TimTec1_006963 CCCOc1ccc(cc1OC)C(=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M12 compound treatment 0.188 0.19864 0.6203 0.235 0.2499 0.8373 0.4 0.39655 1.4159 1.659 0.9437 1123483 TimTec1_006964 CC(C)N1CCN(CC1)C(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M13 compound treatment -0.231 -0.22036 -0.6882 -0.083 -0.068096 -0.2281 -0.083 -0.08645 -0.3087 -0.7072 -0.8975 3087674 TimTec1_006965 COc1ccc(CNc2ccccc2)cc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M14 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.133 0.12955 0.4626 0.5848 0.9646 3212190 TimTec1_006966 N1c2ccccc2[S+](c3ccccc3)c4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M15 compound treatment 0.286 0.29664 0.9264 0.154 0.1689 0.5659 0.077 0.07355 0.2626 1.0132 0.9072 1703037 TimTec1_006967 CCOC(=O)c1ccc(NC(=O)C2C3CCCCC23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M16 compound treatment -0.062 -0.051361 -0.1604 0.357 0.3719 1.246 0.154 0.15055 0.5375 0.9371 0.6858 1401277 TimTec1_006968 O=C(N1CCn2c1nc3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M17 compound treatment 0.4 0.41064 1.2824 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.6172 0.9668 3087677 TimTec1_006969 CCn1c(nc2ccccc12)c3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M18 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 -0.071 -0.07445 -0.2658 0.5124 0.5921 3087679 TimTec1_006970 CC1=CC(C)(C)NC(=O)N1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M19 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.25 0.24655 0.8803 1.3308 0.9931 1777670 TimTec1_006971 COc1ccc(/C=C/C2=CCN(Cc3ccccc3)CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M20 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.154 0.15055 0.5375 0.0886 0.147 3212191 TimTec1_006972 FC(F)(F)c1c2CCc3ccccc3-c2nc4cc(nn14)C(=O)NCc5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M21 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.2028 0.2725 1654108 TimTec1_006973 Sc1nnc([nH]1)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M22 compound treatment -0.214 -0.20336 -0.6351 0.0 0.014904 0.0499 0.385 0.38155 1.3623 0.4487 0.2984 3212192 TimTec1_006974 O/N=C\1/CCCc2nn(nc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M23 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.1951 0.3984 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 M24 mock treatment 0.0 0.010639 0.0332 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.4955 0.5912 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N01 compound treatment 0.125 0.13564 0.4236 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 -0.1775 -0.2519 1462528 TimTec1_006975 CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc4COC(C)(C)Cc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N02 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.133 0.12955 0.4626 0.8426 0.9113 1444731 TimTec1_006976 COc1ccc2nc(nc(N3CCCCC3)c2c1)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N03 compound treatment 0.176 0.18664 0.5829 0.318 0.3329 1.1153 -0.067 -0.07045 -0.2515 0.8352 0.6508 3212193 TimTec1_006977 NC(=O)CSc1ncnc2sc3CCCCc3c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N04 compound treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 -0.154 -0.15745 -0.5622 -0.9303 -0.9768 3087684 TimTec1_006978 COC(=O)c1ccc(Nc2nc(c(C)s2)c3ccc(Br)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N05 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 3212194 TimTec1_006979 CC(C)(C)c1ccc(cc1)c2nnnn2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N06 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.571 0.56755 2.0265 1.6154 0.7662 1782862 TimTec1_006980 O=C(CCNc1n[nH]c(=O)[nH]c1=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N07 compound treatment 0.714 0.72464 2.263 0.786 0.8009 2.6833 0.063 0.05955 0.2126 2.9785 0.847 1650008 TimTec1_006981 Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N08 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0153 0.0422 1497501 TimTec1_006982 CC1CCN(CCC(=O)Nc2ccccc2F)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N09 compound treatment -0.133 -0.12236 -0.3821 -0.267 -0.2521 -0.8446 -0.214 -0.21745 -0.7764 -1.1565 -0.9564 1669677 TimTec1_006983 CCOC(=O)c1c(NC(=S)NCC(=C)C)scc1c2ccsc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N10 compound treatment 0.133 0.14364 0.4486 0.667 0.6819 2.2846 0.267 0.26355 0.941 2.1213 0.8447 3212195 TimTec1_006984 Oc1ccccc1C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N11 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.2009 -0.5421 1273018 TimTec1_006985 CC1=CC(C)(C)c2ccccc2N1Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N12 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.6239 0.89 3212196 TimTec1_006986 CCc1c(C)nc2ccc(C)cc2c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N13 compound treatment -0.467 -0.45636 -1.4252 0.083 0.097904 0.328 -0.143 -0.14645 -0.5229 -0.9353 -0.6022 1280587 TimTec1_006987 C(NC1CCCCC1)C2OCc3ccccc3CO2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N14 compound treatment 0.25 0.26064 0.8139 0.143 0.1579 0.529 0.4 0.39655 1.4159 1.5928 0.9278 1270926 TimTec1_006988 OC(=O)CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N15 compound treatment -0.056 -0.045361 -0.1417 0.038 0.052904 0.1772 0.0 -0.0034497 -0.0123 0.0134 0.0591 1479468 TimTec1_006989 O=C(NC(c1ccccc1)c2ccccc2)c3ccc4OCCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N16 compound treatment -0.353 -0.34236 -1.0692 -0.529 -0.5141 -1.7224 -0.333 -0.33645 -1.2013 -2.3053 -0.9783 1290955 TimTec1_006990 OCCN(CCO)C(=O)COc1ccc(Br)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N17 compound treatment 0.333 0.34364 1.0731 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.4675 0.9822 3212197 TimTec1_006991 CC(C)(C)c1ccc(OCc2nnc(SCC(=O)N)n2c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N18 compound treatment 0.4 0.41064 1.2824 0.143 0.1579 0.529 0.143 0.13955 0.4983 1.3335 0.9047 1452106 TimTec1_006992 CCC(=O)NC(c1ccc(cc1)C(C)C)c2c(O)ccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N19 compound treatment 0.385 0.39564 1.2355 0.462 0.4769 1.5978 0.5 0.49655 1.773 2.6594 0.9895 1151230 TimTec1_006993 CC1(CN(Cc2ccccc2)CC3(C)CN(Cc4ccccc4)C1)C3=NO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N20 compound treatment 0.214 0.22464 0.7015 0.15 0.1649 0.5525 0.071 0.06755 0.2412 0.8632 0.9333 3087690 TimTec1_006994 NC(=O)c/1cc2ccccc2o\c1=N/O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N21 compound treatment 0.286 0.29664 0.9264 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.6862 0.7101 1301823 TimTec1_006995 OC(=O)CCS(=O)(=O)c1ccc(Br)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N22 compound treatment 0.8 0.81064 2.5315 0.6 0.6149 2.0601 0.333 0.32955 1.1767 3.3303 0.9599 1570261 TimTec1_006996 CN(C)S(=O)(=O)Nc1ccc(cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N23 mock treatment 0.071 0.081639 0.2549 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2908 0.7965 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 N24 mock treatment -0.118 -0.10736 -0.3353 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 -0.0635 -0.1546 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O01 compound treatment -0.187 -0.17636 -0.5508 0.063 0.077904 0.261 -0.25 -0.25345 -0.905 -0.6898 -0.6322 1350651 TimTec1_006997 COc1cccc(CC(Cc2nc3ccccc3[nH]2)c4nc5ccccc5[nH]4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O02 compound treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.5 0.49655 1.773 1.7622 0.8131 1318205 TimTec1_006998 Cc1ccc(Cc2cnc(NC(=O)C(c3ccccc3)c4ccccc4)s2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O03 compound treatment -0.062 -0.051361 -0.1604 0.353 0.3679 1.2326 0.333 0.32955 1.1767 1.2984 0.7586 1553933 TimTec1_006999 Cc1cc(SCC(=O)N2CCCCC2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O04 compound treatment 0.313 0.32364 1.0107 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.9851 0.8665 1159118 TimTec1_007000 Cc1cc(C(=O)O)c2cc(F)ccc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O05 compound treatment -0.062 -0.051361 -0.1604 0.353 0.3679 1.2326 0.0 -0.0034497 -0.0123 0.6119 0.4923 1599562 TimTec1_007001 C(CN1CCNCC1)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O06 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 3087694 TimTec1_007002 CC1CC(n2nc(cc2N1)C(=O)O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O07 compound treatment 1.6 1.6106 3.914 0.6 0.6149 2.0601 0.167 0.16355 0.584 3.7863 0.8487 1578115 TimTec1_007003 C(N1CCN(Cc2ccncc2)CC1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O08 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 1918993 TimTec1_007004 Oc1ccc(O)c(c1)[S+]2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O09 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.8149 0.9336 3212273 TimTec1_007005 O=C1NC(=C(C#N)C2(CCCC2)C1C#N)SCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O10 compound treatment 0.6 0.61064 1.907 0.867 0.8819 2.9546 0.6 0.59655 2.13 4.0366 0.9818 1427630 TimTec1_007006 Clc1ccc(OCc2cn3ccccc3n2)c4ncccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O11 compound treatment 0.133 0.14364 0.4486 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.0389 0.067 1738341 TimTec1_007007 O=C(NCc1ccccc1)C2C3CCCCC23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O12 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.5344 0.7495 1437987 TimTec1_007008 COc1ccc(cc1)C(=O)NC(CC(C)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O13 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.286 -0.28945 -1.0335 -1.0322 -0.7941 3212274 TimTec1_007009 COc1ccc(Nc2nc(cs2)c3cccs3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O14 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0541 -0.16 1279048 TimTec1_007010 Cc1ccc(NC(=O)CCN2CCCCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O15 compound treatment 1.0 1.0106 3.1561 0.778 0.7929 2.6565 0.563 0.55955 1.9979 4.5094 0.9838 1265764 TimTec1_007011 COc1cc(OC)c(OC)cc1CN2CCN(CC2)C(=O)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O16 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.5017 0.7454 3087714 TimTec1_007012 CNc1nc(cc(n1)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O17 compound treatment 0.0 0.010639 0.0332 0.5 0.5149 1.7251 0.267 0.26355 0.941 1.5585 0.793 1652569 TimTec1_007013 C=C1C(C1C(=O)Nc2ccc3OCCOc3c2)C(=O)Nc4ccc5OCCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O18 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.7658 0.8168 3086771 TimTec1_007014 CCN(CC)CCn1cnc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O19 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 -0.083 -0.08645 -0.3087 0.0984 0.1352 1705111 TimTec1_007015 COc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O20 compound treatment 0.25 0.26064 0.8139 0.688 0.7029 2.3549 0.286 0.28255 1.0089 2.412 0.8973 3212275 TimTec1_007016 OC(=O)c1ccccc1NS(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O21 compound treatment 0.4 0.41064 1.2824 0.313 0.3279 1.0986 0.4 0.39655 1.4159 2.1921 0.9948 1788989 TimTec1_007017 CCOC(=O)c1c(C)nc2ccccc2c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O22 compound treatment -0.571 -0.56036 -1.7499 -0.6 -0.5851 -1.9602 -0.571 -0.57445 -2.0511 -3.3263 -0.9979 1226950 TimTec1_007018 CC(C)c1ccc2oc(nc2c1)c3ccc(N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O23 mock treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.5334 0.9375 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 O24 mock treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.2016 -0.4233 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P01 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.222 -0.22545 -0.805 -0.5448 -0.6577 3086772 TimTec1_007019 Cc1ccc(NCCNc2ccc(C)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P02 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.2 0.19655 0.7018 0.8168 0.8355 1505666 TimTec1_007020 Cc1sc(NC(=O)c2ccccc2F)c(C(=O)c3ccc(Cl)cc3)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P03 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.1628 0.6179 3212276 TimTec1_007021 CC(C)c1ccc(NC(=O)c2cc3NC(CC(n3n2)C(F)(F)F)c4ccco4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P04 compound treatment 0.143 0.15364 0.4798 0.25 0.2649 0.8875 -0.143 -0.14645 -0.5229 0.4875 0.429 1372504 TimTec1_007022 Nc1ccccc1SCC(=O)N2CCc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P05 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 0.0257 0.0813 1334056 TimTec1_007023 CC(=O)Nc1cc2OCCOc2cc1N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P06 compound treatment 0.0 0.010639 0.0332 0.028 0.042904 0.1437 0.063 0.05955 0.2126 0.2249 0.8691 1286842 TimTec1_007024 CC(C(=O)Nc1cccc(C)c1)C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P07 compound treatment 0.059 0.069639 0.2175 0.111 0.1259 0.4218 0.267 0.26355 0.941 0.9124 0.8657 1511538 TimTec1_007025 Cc1cc(nc(n1)c2ccc(Br)cc2)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P08 compound treatment 0.118 0.12864 0.4017 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.7066 0.9294 3212277 TimTec1_007026 CCCC/C(=N\O)/c1c(C)[nH]c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P09 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.188 0.18455 0.6589 0.4463 0.61 1544658 TimTec1_007027 O=c1oc2ccccc2cc1c3csc(n3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P10 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.0628 -0.1445 1397424 TimTec1_007028 Cc1ccc2cc(C)c(NCc3cccnc3)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P11 compound treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.1738 -0.8489 3212278 TimTec1_007029 Cc1nc(nc(O)c1CC=C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P12 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.1808 0.485 3086773 TimTec1_007030 CC1(C)CC(=O)C=C(C1)NN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P13 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 -0.444 -0.44745 -1.5976 -1.2718 -0.7645 1421894 TimTec1_007031 Cc1ccc(O)c(c1)c2cc([nH]n2)c3ccc(cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P14 compound treatment -0.118 -0.10736 -0.3353 0.118 0.1329 0.4453 0.412 0.40855 1.4587 0.9057 0.58 1581406 TimTec1_007032 Cc1ccccc1OCC(=O)Nc2cccc(c2)N3C(=O)c4ccccc4C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P15 compound treatment -0.187 -0.17636 -0.5508 -0.263 -0.2481 -0.8312 0.063 0.05955 0.2126 -0.6751 -0.6622 3086774 TimTec1_007033 O=S(=O)(Nc1ccc2ccccc2c1)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P16 compound treatment 0.474 0.48464 1.5135 0.429 0.4439 1.4872 -0.059 -0.06245 -0.223 1.6037 0.7517 3212279 TimTec1_007034 OC(=O)CCCNC1=NC(=O)CC(=O)N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P17 compound treatment 0.053 0.063639 0.1987 -0.105 -0.090096 -0.3018 0.588 0.58455 2.0872 1.1455 0.5408 1305963 TimTec1_007035 Cc1ccc(cc1S(=O)(=O)N)c2nnc(Nc3ccc(cc3)S(=O)(=O)N)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P18 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.2685 0.4693 3086775 TimTec1_007036 CCN(CC)C(=O)C1CC(=O)OC1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P19 compound treatment 0.063 0.073639 0.23 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.4991 0.9499 1786463 TimTec1_007037 CC1(C)CC2(CCCN(CCCN3CCCC4(CCOC(C)(C)C4)C3)C2)CCO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P20 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.25 0.24655 0.8803 0.564 0.6085 1468821 TimTec1_007038 O=C(OCC1CCCN2CCCCC12)c3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P21 compound treatment -0.118 -0.10736 -0.3353 0.375 0.3899 1.3063 0.563 0.55955 1.9979 1.7141 0.7111 1531258 TimTec1_007039 CCNC(=S)Nc1c(C)n(C)n(c2ccccc2)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P22 compound treatment 0.25 0.26064 0.8139 0.063 0.077904 0.261 0.267 0.26355 0.941 1.1639 0.9156 1580338 TimTec1_007040 CC(=O)N(CC(=O)Nc1ccc(C)cc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P23 mock treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 -0.059 -0.06245 -0.223 -0.0813 -0.2304 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2082 P24 mock treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 0.1544 0.257 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A01 compound treatment 0.389 0.39964 1.248 0.769 0.7839 2.6263 0.857 0.85355 3.0476 3.9964 0.9488 1553711 TimTec1_007041 CC(=O)N1CCN(CC1)c2ccc(N)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A02 compound treatment 19.538 19.549 6.6546 21.083 21.098 7.1897 20.308 20.305 7.6299 12.3981 0.9985 3212280 TimTec1_007042 Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)NC3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A03 compound treatment 4.308 4.3186 5.327 4.5 4.5149 5.7764 5.273 5.2696 6.3418 10.072 0.9975 3212281 TimTec1_007043 O=C(CSc1ncnc2sc3CCCCc3c12)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A04 compound treatment 26.923 26.934 6.8382 27.5 27.515 7.3494 29.917 29.914 7.8783 12.7398 0.9983 1162667 TimTec1_007044 CCOC(=O)CSC1=C(C#N)C(CC(=O)N1)c2cccc(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A05 compound treatment 0.429 0.43964 1.3729 0.231 0.2459 0.8239 0.214 0.21055 0.7518 1.7024 0.9624 3212282 TimTec1_007045 Nc1ccc(cc1Cl)c2nc3ccc(N)c(Cl)c3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A06 compound treatment 16.0 16.011 6.5272 16.231 16.246 7.0145 4.872 4.8686 6.2384 11.4201 0.9988 1490444 TimTec1_007046 CC(=O)Nc1ccc(cc1)c2nc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A07 compound treatment 4.467 4.4776 5.3705 0.582 0.5969 1.9998 6.214 6.2106 6.545 8.034 0.9235 1550978 TimTec1_007047 CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A08 compound treatment 18.667 18.678 6.6264 19.714 19.729 7.1465 22.929 22.926 7.7119 12.4043 0.9981 1241536 TimTec1_007048 Cc1c(C)c2ccc(OCC(=O)N)cc2oc1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A09 compound treatment 2.286 2.2966 4.4664 1.929 1.9439 4.5243 3.0 2.9966 5.5279 8.3823 0.995 1694138 TimTec1_007049 Nc1ccc(NC(=O)CCN2CCOCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A10 compound treatment 2.071 2.0816 4.3172 2.923 2.9379 5.1801 2.615 2.6116 5.3036 8.5453 0.9961 1593211 TimTec1_007050 Nn1c(Nc2ccccc2)nc3sc4CCCc4c3c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A11 compound treatment 0.643 0.65364 2.0412 0.467 0.4819 1.6145 1.214 1.2106 3.9211 4.3745 0.9295 1077423 TimTec1_007051 CC(c1ccccc1)n2cncc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A12 compound treatment 4.6 4.6106 5.4053 4.333 4.3479 5.728 0.784 0.78055 2.787 8.0368 0.962 3212283 TimTec1_007052 Cn1c(nc2ccccc12)c3nonc3NC(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A13 compound treatment 13.929 13.94 6.432 18.083 18.098 7.0892 11.231 11.228 7.1616 11.9413 0.9989 3086776 TimTec1_007053 CN(C(=O)C)c1nc(N)n(n1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A14 compound treatment 2.231 2.2416 4.4299 2.167 2.1819 4.7146 1.692 1.6886 4.5386 7.9 0.9997 1377163 TimTec1_007054 COc1ccc(CCNC2(Cc3ccccc3)CC(C)N(C)CC2C)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A15 compound treatment 3.833 3.8436 5.1823 3.333 3.3479 5.3715 3.091 3.0876 5.5754 9.3122 0.9996 3086777 TimTec1_007055 CCCSc1ncnc2sc3CCCCc3c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A16 compound treatment 0.5 0.51064 1.5947 0.417 0.4319 1.447 0.5 0.49655 1.773 2.7797 0.9966 1617565 TimTec1_007056 O=C(Oc1ccccn1)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A17 compound treatment 0.385 0.39564 1.2355 0.462 0.4769 1.5978 0.917 0.91355 3.2619 3.5191 0.9172 1378399 TimTec1_007057 CC(C)Oc1ccccc1C(=O)NC(CO)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A18 compound treatment 2.846 2.8566 4.7842 3.462 3.4769 5.4253 3.429 3.4256 5.7368 9.2065 0.9972 1498887 TimTec1_007058 Cc1ccc(cc1)C(=O)CNc2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A19 compound treatment -0.067 -0.056361 -0.176 -0.069 -0.054096 -0.1812 0.0 -0.0034497 -0.0123 -0.2134 -0.8436 3086778 TimTec1_007059 CCC(C)(C)C(=O)Nc1nnc(s1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A20 compound treatment 1.467 1.4776 3.7751 4.357 4.3719 5.7351 1.641 1.6376 4.4825 8.0787 0.9852 1197829 TimTec1_007060 OC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A21 compound treatment 0.214 0.22464 0.7015 0.286 0.3009 1.0081 0.571 0.56755 2.0265 2.157 0.9103 1218361 TimTec1_007061 CC(C)(C)c1cn2c(nc3ccccc32)n1CCN4CCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A22 compound treatment 1.5 1.5106 3.8108 1.462 1.4769 4.0559 3.143 3.1396 5.6018 7.776 0.9848 3086779 TimTec1_007062 CCOc1ccc(cc1)C2C(=CN(CCOC)C=C2C(=O)OC)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A23 mock treatment 0.2 0.21064 0.6578 0.25 0.2649 0.8875 0.067 0.06355 0.2269 1.0232 0.9073 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 A24 mock treatment -0.067 -0.056361 -0.176 0.222 0.2369 0.7937 -0.179 -0.18245 -0.6514 -0.0195 -0.0187 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B01 compound treatment 2.214 2.2246 4.4184 2.154 2.1689 4.7049 2.231 2.2276 5.0331 8.1732 0.9986 3212284 TimTec1_007063 O=C(NCCNC1=NS(=O)(=O)c2ccccc12)c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B02 compound treatment 1.571 1.5816 3.8848 1.0 1.0149 3.4002 1.0 0.99655 3.5582 6.2604 0.9984 1124094 TimTec1_007064 CC1CCN(CC1)C(=O)C2C(C3CC2C=C3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B03 compound treatment 0.933 0.94364 2.9469 1.214 1.2289 3.7351 1.154 1.1506 3.8261 6.0668 0.9937 1411725 TimTec1_007065 Nc1ccc(cc1)c2cn3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B04 compound treatment 16.308 16.319 6.5398 9.5 9.5149 6.585 9.0 8.9966 6.9509 11.5907 0.9996 1787257 TimTec1_007066 Cn1c(=O)[nH]c(=O)c2n(CCN3CCOCC3)cnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B05 compound treatment 1.786 1.7966 4.0879 1.538 1.5529 4.1427 1.385 1.3816 4.1679 7.1583 1.0 1500476 TimTec1_007067 COC1CCCCC1Nc2cc(C)ccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B06 compound treatment 6.385 6.3956 5.7653 6.923 6.9379 6.2759 7.917 7.9136 6.8183 10.8885 0.9977 3212358 TimTec1_007068 COC(=O)COc1ccc2ccccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B07 compound treatment 1.091 1.1016 3.2966 1.6 1.6149 4.2101 1.1 1.0966 3.7363 6.4911 0.9951 3086780 TimTec1_007069 Cc1ccc(NCC2COc3ccccc3O2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.857 0.85355 3.0476 1.8076 0.593 3212359 TimTec1_007070 FC(F)(F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B09 compound treatment 9.786 9.7966 6.1603 7.571 7.5859 6.368 12.941 12.938 7.2854 11.4394 0.9973 3086781 TimTec1_007071 S=c1n(CCC#N)c2ccccc2n1CCC#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B10 compound treatment 1.059 1.0696 3.2485 0.813 0.8279 2.7737 2.125 2.1216 4.948 6.3336 0.9689 1615066 TimTec1_007072 Cc1cc(nc(n1)N2CCOCC2)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B11 compound treatment 9.0 9.0106 6.0889 9.563 9.5779 6.591 4.864 4.8606 6.2363 10.9213 0.9994 1329642 TimTec1_007073 OC(C(O)C(=O)Nc1ccccc1)C(=O)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B12 compound treatment 1.688 1.6986 3.999 -0.056 -0.041096 -0.1377 3.75 3.7466 5.8712 5.6191 0.7909 3086783 TimTec1_007074 COc1ccc(cc1)N(C(C(=O)NC2CCCCC2)c3ccc(C)o3)C(=O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B13 compound treatment 2.923 2.9336 4.8215 2.417 2.4319 4.8888 2.667 2.6636 5.3363 8.6872 0.999 1156856 TimTec1_007075 COc1ccc(Cl)cc1NC(=O)CN(C2CCCCC2)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B14 compound treatment 9.0 9.0106 6.0889 1.083 1.0979 3.5376 7.308 7.3046 6.7314 9.4443 0.9695 3086785 TimTec1_007076 Cc1cc(N)n(n1)C2CCOC(C)(C)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B15 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.6194 0.7688 3212360 TimTec1_007077 CN1CCCC(C1)OC(=O)C(C)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B16 compound treatment -0.114 -0.10336 -0.3228 0.182 0.1969 0.6597 -0.241 -0.24445 -0.8728 -0.3094 -0.2712 1215637 TimTec1_007078 Nc1ccc(CCc2nc3ccccc3o2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B17 compound treatment 1.643 1.6536 3.9561 1.538 1.5529 4.1427 1.538 1.5346 4.3628 7.1948 0.9992 1249972 TimTec1_007079 CN(C)Cc1c(O)ccc2c(C)cc(=O)oc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B18 compound treatment 12.769 12.78 6.3691 12.75 12.765 6.834 10.923 10.92 7.1364 11.743 0.9989 1386364 TimTec1_007080 CCn1ccnc1C(O)c2ccc(OC)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B19 compound treatment 2.083 2.0936 4.326 2.455 2.4699 4.9133 2.455 2.4516 5.1974 8.335 0.9972 3086788 TimTec1_007081 CCSc1nsc(SCC)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B20 compound treatment -0.533 -0.52236 -1.6313 -0.4 -0.3851 -1.2902 -0.571 -0.57445 -2.0511 -2.8709 -0.9828 3212361 TimTec1_007082 Cc1cc(NC(=O)c2sc(Nc3cccc(c3)C(F)(F)F)nc2N)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B21 compound treatment 2.429 2.4396 4.5563 1.857 1.8719 4.4611 2.857 2.8536 5.4492 8.3523 0.9958 3086790 TimTec1_007083 CN/1CCC\C1=N/c2ccccc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B22 compound treatment 1.056 1.0666 3.2439 0.355 0.3699 1.2393 1.556 1.5526 4.3844 5.1197 0.9154 1642345 TimTec1_007084 CCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B23 mock treatment 0.133 0.14364 0.4486 0.222 0.2369 0.7937 0.222 0.21855 0.7803 1.1678 0.9731 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 B24 mock treatment 0.118 0.12864 0.4017 0.111 0.1259 0.4218 0.125 0.12155 0.434 0.726 0.9995 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C01 compound treatment 42.846 42.857 7.0688 40.583 40.598 7.5574 31.692 31.689 7.9122 13.0126 0.9989 3086791 TimTec1_007085 O=C(C(Cc1ccccc1)N2C(=O)C3C4CC(C=C4)C3C2=O)N5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C02 compound treatment 51.467 51.478 7.1511 10.692 10.707 6.6892 11.261 11.258 7.164 12.1268 0.9995 3212362 TimTec1_007086 COc1ccc(cc1)N2C(=O)CC2(/C=C/c3ccccc3)C(=O)NC4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C03 compound treatment 10.071 10.082 6.1841 8.231 8.2459 6.4506 5.0 4.9966 6.2727 10.9162 0.9998 3086839 TimTec1_007087 O=C(CSc1ncnc2sc3CCCCc3c12)OC4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C04 compound treatment 2.357 2.3676 4.5119 2.692 2.7069 5.0559 0.333 0.32955 1.1767 6.2033 0.9019 1133272 TimTec1_007088 O=C(NCC1CCCO1)C2CCN(CC3CCCCC3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C05 compound treatment 7.933 7.9436 5.976 8.923 8.9379 6.5274 8.714 8.7106 6.9182 11.2131 0.9982 1372624 TimTec1_007089 CCN(CC)c1nc(nc2ccccc12)c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C06 compound treatment 26.0 26.011 6.8193 44.867 44.882 7.6069 30.923 30.92 7.8978 12.8888 0.9981 1360767 TimTec1_007090 CCC(=O)Nc1sc2CCCCc2c1C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C07 compound treatment 14.786 14.797 6.4737 15.154 15.169 6.9652 8.929 8.9256 6.9429 11.7674 0.9994 3212363 TimTec1_007091 CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2c3CCCc3nc4ccccc24)nc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C08 compound treatment 0.333 0.34364 1.0731 0.375 0.3899 1.3063 0.875 0.87155 3.1119 3.1704 0.8952 3086844 TimTec1_007092 Clc1ccc2oc(=O)c(cc2c1)c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C09 compound treatment 0.429 0.43964 1.3729 0.786 0.8009 2.6833 1.286 1.2826 4.0292 4.6681 0.9277 3212364 TimTec1_007093 OC(=O)C1Cc2[nH]cnc2C(N1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C10 compound treatment 4.643 4.6536 5.4162 3.857 3.8719 5.5743 6.643 6.6396 6.6235 10.1694 0.9959 3086846 TimTec1_007094 Cc1cc(C)n(CCSCC(=O)O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C11 compound treatment 18.0 18.011 6.6036 17.118 17.133 7.0518 17.2 17.197 7.5108 12.2203 0.9986 1326461 TimTec1_007095 O=C(COc1ccc2ccccc2c1)NCc3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C12 compound treatment 33.938 33.949 6.9576 45.0 45.015 7.6083 35.667 35.664 7.9797 13.0168 0.9984 3086847 TimTec1_007096 Cc1csc(NC(=O)c2ccccc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C13 compound treatment 5.083 5.0936 5.5204 5.083 5.0979 5.9273 5.417 5.4136 6.3761 10.2906 0.9983 1250239 TimTec1_007097 Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)N3CCCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C14 compound treatment 0.176 0.18664 0.5829 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.6348 0.8064 3212365 TimTec1_007098 COc1cc(SC)ccc1C(=O)Nc2nnc(s2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C15 compound treatment 0.333 0.34364 1.0731 0.214 0.2289 0.7669 0.071 0.06755 0.2412 1.2016 0.8961 1524512 TimTec1_007099 Nc1ccc2[nH]c(nc2c1)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C16 compound treatment 1.0 1.0106 3.1561 1.214 1.2289 3.7351 1.786 1.7826 4.6372 6.6559 0.9877 1424180 TimTec1_007100 OC(=O)c1ccc(NC(=O)C2CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C17 compound treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.1124 0.1363 1263746 TimTec1_007101 Oc1c2CCCc2nc3cc(nn13)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C18 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.286 0.28255 1.0089 1.0076 0.8831 1917903 TimTec1_007102 OC(=O)c1sc2cc(F)ccc2c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C19 compound treatment 1.846 1.8566 4.1396 0.755 0.7699 2.5794 8.231 8.2276 6.8594 7.8395 0.9314 1724549 TimTec1_007103 Clc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C20 compound treatment 5.4 5.4106 5.5878 4.75 4.7649 5.8444 4.6 4.5966 6.1612 10.1575 0.9992 1611210 TimTec1_007104 COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C21 compound treatment -0.071 -0.060361 -0.1885 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.5115 -0.878 1785828 TimTec1_007105 CCOC(=O)c1c(O)c2CCCCc2[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C22 compound treatment -0.154 -0.14336 -0.4477 -0.143 -0.1281 -0.4292 0.417 0.41355 1.4766 0.3463 0.2162 3212366 TimTec1_007106 COc1ccc(cc1OC)C(N(C(=O)c2cc[nH]n2)c3ccc(F)cc3)C(=O)NC4CCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C23 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 C24 mock treatment 0.25 0.26064 0.8139 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.7651 0.7234 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D01 compound treatment 3.077 3.0876 4.8925 3.923 3.9379 5.5971 3.0 2.9966 5.5279 9.2477 0.9982 3086852 TimTec1_007107 Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D02 compound treatment 8.286 8.2966 6.0157 5.474 5.4889 6.0154 5.333 5.3296 6.3562 10.6159 0.9997 1609213 TimTec1_007108 Clc1ccc(cc1)c2csc(n2)N3CCNC(=O)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D03 compound treatment 0.597 0.60764 1.8976 -0.326 -0.3111 -1.0423 -0.413 -0.41645 -1.487 -0.3647 -0.1388 1349191 TimTec1_007109 Cc1ccc(NC(=O)CC2(C)Nc3ccccc3C(=O)N2c4ccccc4C)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D04 compound treatment 2.183 2.1936 4.3972 1.263 1.2779 3.8035 1.143 1.1396 3.8081 6.9333 0.9976 1386349 TimTec1_007110 CCCCc1c(nc(N)c(C#N)c1c2ccc(O)c(OC)c2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D05 compound treatment 62.933 62.944 7.2368 54.563 54.578 7.6996 98.143 98.14 8.475 13.5166 0.9979 3086855 TimTec1_007111 Cc1ccccc1C(=O)N(CC#N)CC#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D06 compound treatment 7.625 7.6356 5.9391 7.125 7.1399 6.3059 1.179 1.1756 3.8663 9.3019 0.9806 3212367 TimTec1_007112 Fc1ccc(NC(=O)CSc2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D07 compound treatment 17.813 17.824 6.597 19.867 19.882 7.1516 20.467 20.464 7.6353 12.346 0.9982 1055578 TimTec1_007113 Cc1nc2cc(Cl)ccc2n1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D08 compound treatment 1.471 1.4816 3.7795 1.563 1.5779 4.1702 2.2 2.1966 5.0087 7.4816 0.993 1411696 TimTec1_007114 Cc1nc2c(nc(C)nc2o1)n3cc(F)c(=O)[nH]c3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D09 compound treatment -1.062 -1.0514 -3.2833 -1.133 -1.1181 -3.7459 -1.067 -1.0704 -3.8221 -6.265 -0.9978 1520665 TimTec1_007115 NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D10 compound treatment 3.0 3.0106 4.8576 3.4 3.4149 5.3998 2.733 2.7296 5.3767 9.0263 0.9988 1312726 TimTec1_007116 CCOc1ccc2[nH]c(=O)c(cc2c1)C(N3CCc4ccccc34)c5nnnn5CCOC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D11 compound treatment 25.563 25.574 6.81 27.353 27.368 7.3464 20.125 20.122 7.6237 12.5747 0.9989 1686790 TimTec1_007117 CC(=O)N(c1ccccc1)c2nc(C)cc(C)c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D12 compound treatment 1.063 1.0736 3.2546 0.588 0.6029 2.0199 1.25 1.2466 3.9759 5.3407 0.9674 3086859 TimTec1_007118 OC(=O)c1cccc2CN(C3CCCCC3)C(=O)c21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D13 compound treatment 1.857 1.8676 4.1489 2.059 2.0739 4.6316 2.0 1.9966 4.8408 7.8642 0.998 3212368 TimTec1_007119 Cc1ccc(cc1F)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D14 compound treatment 0.2 0.21064 0.6578 0.316 0.3309 1.1086 -0.187 -0.19045 -0.68 0.6272 0.4304 3086861 TimTec1_007120 COc1cccc(c1)N(C(C(=O)NC2CCCC2)c3cccs3)C(=O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3086982 TimTec1_007121 CN1CCN(CC1)C(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D16 compound treatment -0.27 -0.25936 -0.81 -0.315 -0.3001 -1.0054 -0.333 -0.33645 -1.2013 -1.7417 -0.9876 3212443 TimTec1_007122 COc1cc(cc(OC)c1OC)C(=O)N(Cc2ccccc2)Cc3cc4ccc(C)cc4[nH]c3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D17 compound treatment 5.813 5.8236 5.6675 4.938 4.9529 5.8922 11.733 11.73 7.2007 10.8313 0.9942 1384457 TimTec1_007123 CN(Cc1ccccc1)C(=O)COc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D18 compound treatment -0.562 -0.55136 -1.7218 -0.529 -0.5141 -1.7224 -0.231 -0.23445 -0.8371 -2.4718 -0.9598 1679436 TimTec1_007124 COc1ccc2CCc3sc(N)nc3-c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D19 compound treatment 0.588 0.59864 1.8695 0.867 0.8819 2.9546 0.667 0.66355 2.3692 4.1531 0.9833 1259187 TimTec1_007125 O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)C(=O)c5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D20 compound treatment -0.706 -0.69536 -2.1715 -0.533 -0.5181 -1.7358 -0.235 -0.23845 -0.8514 -2.7474 -0.945 3086919 TimTec1_007126 CC(C)(C)c1cc(c2c(N)c(sc2n1)C(=O)NC3CC3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3212444 TimTec1_007127 CCN(CC)Cc1cc(C(=O)O)c(o1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D22 compound treatment 0.118 0.12864 0.4017 0.5 0.5149 1.7251 1.444 1.4406 4.2457 3.6792 0.7998 1398660 TimTec1_007128 Cc1cc(C(=O)O)c2cc(O)ccc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D23 mock treatment -0.133 -0.12236 -0.3821 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.4271 -0.829 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 D24 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.0609 -0.1969 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E01 compound treatment 4.538 4.5486 5.3892 3.917 3.9319 5.595 4.615 4.6116 6.1656 9.9015 0.9984 1226206 TimTec1_007129 CC(C)(C)CC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E02 compound treatment 0.692 0.70264 2.1943 1.0 1.0149 3.4002 0.692 0.68855 2.4585 4.6494 0.9819 1700538 TimTec1_007130 CCNc1nc2nonc2nc1NCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E03 compound treatment -0.055 -0.044361 -0.1385 0.333 0.3479 1.1656 0.385 0.38155 1.3623 1.3795 0.7671 1567862 TimTec1_007131 Oc1c(C(=O)NC2CCCC2)c(=O)n3CCc4cccc1c43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E04 compound treatment 0.143 0.15364 0.4798 0.333 0.3479 1.1656 0.083 0.07955 0.284 1.1139 0.8621 1647305 TimTec1_007132 Cc1cc(on1)C2C(CC(=O)CC2=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E05 compound treatment 12.154 12.165 6.3323 12.308 12.323 6.8059 10.25 10.247 7.0773 11.6715 0.999 1721107 TimTec1_007133 COc1cc(OC)cc(c1)C(=O)Nc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E06 compound treatment 0.286 0.29664 0.9264 -0.154 -0.1391 -0.466 0.154 0.15055 0.5375 0.5761 0.4933 1113188 TimTec1_007134 COc1ccc(cc1)c2onc3ccc(Cl)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E07 compound treatment 1.25 1.2606 3.5168 -0.115 -0.1001 -0.3353 -0.2 -0.20345 -0.7264 1.4174 0.393 3212445 TimTec1_007135 COc1c2C=CC(=O)C(CC=C(C)C)(OC)c2nc3occc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E08 compound treatment -0.099 -0.088361 -0.2759 -0.127 -0.1121 -0.3756 8.933 8.9296 6.9433 3.6326 0.522 1237484 TimTec1_007136 Cc1cc(C)nc(NCC(O)CNc2ccccc2C)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E09 compound treatment -0.286 -0.27536 -0.8599 -0.357 -0.3421 -1.1461 -0.214 -0.21745 -0.7764 -1.6065 -0.9857 1749456 TimTec1_007137 CCOc1ccc(NC(=O)c2cnccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E10 compound treatment 0.143 0.15364 0.4798 0.385 0.3999 1.3398 0.538 0.53455 1.9086 2.1525 0.9041 1786928 TimTec1_007138 CCOc1ccc2nc(SCC(=O)OC3CCCCC3)c(C)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E11 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.2125 0.2869 1398984 TimTec1_007139 Clc1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(Cl)cc5)c(=O)c4cc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E12 compound treatment 1.333 1.3436 3.6208 1.412 1.4269 3.996 0.647 0.64355 2.2978 5.7242 0.9766 1228877 TimTec1_007140 C(Nc1c2CCCc2nc3ccccc13)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E13 compound treatment 0.0 0.010639 0.0332 -0.156 -0.1411 -0.4727 -0.189 -0.19245 -0.6871 -0.6505 -0.7793 3212446 TimTec1_007141 COC(=O)CC1OC(=O)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E14 compound treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 0.286 0.28255 1.0089 1.0492 0.8877 1386546 TimTec1_007142 CC1CC(C)CN(CCC(=O)Nc2ccccc2)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E15 compound treatment 0.818 0.82864 2.5878 0.231 0.2459 0.8239 0.714 0.71055 2.537 3.4345 0.9241 1311552 TimTec1_007143 O=C(Nc1ccncc1)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E16 compound treatment 0.722 0.73264 2.288 0.375 0.3899 1.3063 0.471 0.46755 1.6694 3.039 0.9743 1687129 TimTec1_007144 O=C(NCC1CCCO1)c2ccc(CN3CCc4ccccc4C3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E17 compound treatment -0.429 -0.41836 -1.3065 -0.467 -0.4521 -1.5147 -0.429 -0.43245 -1.5441 -2.5203 -0.9974 3212447 TimTec1_007145 CCCCc1n[nH]c2CC(C/C(=N/O)/c12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E18 compound treatment 0.4 0.41064 1.2824 0.0 0.014904 0.0499 0.214 0.21055 0.7518 1.2033 0.809 1208623 TimTec1_007146 CCCc1nc2ccccc2n1CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E19 compound treatment -0.2 -0.18936 -0.5914 0.214 0.2289 0.7669 -0.071 -0.07445 -0.2658 -0.0521 -0.0519 3212448 TimTec1_007147 CCN(CC)CC(=O)OC1CC2CCC1(C)C2(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E20 compound treatment 0.333 0.34364 1.0731 -0.037 -0.022096 -0.074 0.429 0.42555 1.5194 1.4541 0.7811 1568959 TimTec1_007148 CC1CCc2c(C(=O)N3CCCCC3)c(NC(=O)c4ccccc4)sc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E21 compound treatment 0.214 0.22464 0.7015 0.357 0.3719 1.246 0.231 0.22755 0.8125 1.5935 0.9689 1089037 TimTec1_007149 O=C(Nc1ccccc1)C2C(C3CC2C=C3)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E22 compound treatment 0.158 0.16864 0.5266 0.5 0.5149 1.7251 0.143 0.13955 0.4983 1.5877 0.8485 1510856 TimTec1_007150 COc1ccc(NC(=O)CCN2CCCCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E23 mock treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.1836 -0.3927 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 E24 mock treatment -0.067 -0.056361 -0.176 -0.176 -0.1611 -0.5397 -0.25 -0.25345 -0.905 -0.9357 -0.8759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F01 compound treatment 0.231 0.24164 0.7546 0.091 0.1059 0.3548 0.167 0.16355 0.584 0.9777 0.9604 3212449 TimTec1_007151 COc1ccc(cc1)C(O)CNc2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F02 compound treatment 0.267 0.27764 0.867 0.034 0.048904 0.1638 0.462 0.45855 1.6373 1.5405 0.8282 1155968 TimTec1_007152 CC(C)C1Nc2ccc(cc2C3C=CCC31)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F03 compound treatment 0.286 0.29664 0.9264 0.308 0.3229 1.0818 0.154 0.15055 0.5375 1.4698 0.9655 1259120 TimTec1_007153 CC(=O)Nc1c([nH]c2ccccc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F04 compound treatment 1.507 1.5176 3.8183 2.03 2.0449 4.6083 0.76 0.75655 2.7013 6.4247 0.9785 3212450 TimTec1_007154 Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(=O)c4cccs4)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F05 compound treatment -0.214 -0.20336 -0.6351 -0.154 -0.1391 -0.466 -0.077 -0.08045 -0.2872 -0.8016 -0.956 1251350 TimTec1_007155 COc1ccc(CNCc2ccco2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F06 compound treatment -0.077 -0.066361 -0.2072 -0.143 -0.1281 -0.4292 0.231 0.22755 0.8125 0.1017 0.1079 1187651 TimTec1_007156 OCc1ccccc1CNC2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F07 compound treatment 0.385 0.39564 1.2355 1.0 1.0149 3.4002 1.333 1.3296 4.0964 5.0415 0.9225 3086933 TimTec1_007157 Clc1ccc(Cn2nnc(n2)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F08 compound treatment 5.533 5.5436 5.6144 0.119 0.1339 0.4486 8.643 8.6396 6.9099 7.4899 0.8402 1430421 TimTec1_007158 Cc1cccc(NC(=O)C2(CCOCC2)c3ccccc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F09 compound treatment 1.5 1.5106 3.8108 0.786 0.8009 2.6833 0.667 0.66355 2.3692 5.1172 0.9788 1706906 TimTec1_007159 O=C(Cc1cccs1)Nc2cccc(c2)c3nnc(o3)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F10 compound treatment -0.133 -0.12236 -0.3821 -0.103 -0.088096 -0.2951 0.571 0.56755 2.0265 0.779 0.3739 1276179 TimTec1_007160 OCC(C(=O)OC1CN2CCC1CC2)(c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F11 compound treatment 2.5 2.5106 4.5985 2.053 2.0679 4.6268 2.0 1.9966 4.8408 8.121 0.9997 1576381 TimTec1_007161 CCN1CCN(CC1)C(=O)c2ccc(NC(=O)C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F12 compound treatment 5.471 5.4816 5.6021 3.889 3.9039 5.5854 5.438 5.4346 6.381 10.1432 0.998 1346949 TimTec1_007162 O=C(NC(c1ccccc1)c2ccccc2)C3COC4C=CC=CC4O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F13 compound treatment 0.857 0.86764 2.7095 0.769 0.7839 2.6263 0.923 0.91955 3.2833 4.9763 0.9949 3086988 TimTec1_007163 CCCN1C(=O)C(O)(C/C(=N\O)/C)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F14 compound treatment 1.25 1.2606 3.5168 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 1.9438 0.5523 1714688 TimTec1_007164 Cc1ccc(cc1)C2(CC(=O)Nc3ccccc3C)CCOC(C)(C)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F15 compound treatment 0.333 0.34364 1.0731 0.357 0.3719 1.246 0.357 0.35355 1.2624 2.0678 0.9974 1704815 TimTec1_007165 O=C(Cc1cccs1)NC(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F16 compound treatment 0.08 0.090639 0.2831 -0.373 -0.3581 -1.1997 -0.385 -0.38845 -1.387 -1.33 -0.7168 3212451 TimTec1_007166 O=C(NC1CCCC1)C(N(Cc2cccs2)C(=O)c3csnn3)c4ccncc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F17 compound treatment 0.867 0.87764 2.7408 0.786 0.8009 2.6833 0.714 0.71055 2.537 4.5963 0.9995 3086991 TimTec1_007167 CCCC(NC(=O)c1ccco1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F18 compound treatment -0.143 -0.13236 -0.4134 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.2113 -0.958 1420604 TimTec1_007168 C(CN1CCNCC1)OC(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F19 compound treatment 0.154 0.16464 0.5141 0.231 0.2459 0.8239 0.286 0.28255 1.0089 1.355 0.9676 1477182 TimTec1_007169 O=C(CC1c2ccccc2Oc3ccccc13)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F20 compound treatment 3.267 3.2776 4.9737 0.269 0.2839 0.9512 1.125 1.1216 3.7784 5.6022 0.8867 3212452 TimTec1_007170 COc1ccc(cc1)C(=O)CN2C(=O)COc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F21 compound treatment -0.429 -0.41836 -1.3065 -0.4 -0.3851 -1.2902 -0.357 -0.36045 -1.287 -2.2422 -1.0 3086994 TimTec1_007171 CCc1ccc(CN2CCNCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F22 compound treatment -0.286 -0.27536 -0.8599 -0.133 -0.1181 -0.3957 0.357 0.35355 1.2624 0.0039 0.0025 3212453 TimTec1_007172 O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc3ccccc3N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F23 mock treatment 0.158 0.16864 0.5266 0.111 0.1259 0.4218 0.133 0.12955 0.4626 0.8147 0.9958 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 F24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G01 compound treatment 1.692 1.7026 4.0027 2.818 2.8329 5.1253 3.214 3.2106 5.6368 8.5245 0.9905 3086996 TimTec1_007173 Cc1cc(C)nc(SCC(=O)C2CC2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G02 compound treatment 0.813 0.82364 2.5721 0.769 0.7839 2.6263 0.357 0.35355 1.2624 3.7302 0.9597 1541773 TimTec1_007174 COc1ccc2nc(sc2c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G03 compound treatment 0.733 0.74364 2.3223 1.0 1.0149 3.4002 0.286 0.28255 1.0089 3.8864 0.9167 1164972 TimTec1_007175 Oc1cccnc1NC(=O)c2c(O)c3cccc4CCn(c2=O)c43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G04 compound treatment 0.242 0.25264 0.789 1.6 1.6149 4.2101 2.231 2.2276 5.0331 5.792 0.8764 1545465 TimTec1_007176 CC(C)CC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G05 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.286 0.28255 1.0089 0.9055 0.7246 1921627 TimTec1_007177 OC1CC(N(Cc2ccccc2)C1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G06 compound treatment 3.467 3.4776 5.0527 1.688 1.7029 4.3009 -0.348 -0.35145 -1.2549 4.6758 0.6924 1246123 TimTec1_007178 CC(C)C(=O)Nc1sc(C)c(C)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G07 compound treatment 0.105 0.11564 0.3611 0.079 0.093904 0.3146 0.917 0.91355 3.2619 2.2734 0.6896 1253428 TimTec1_007179 Brc1ccc(cc1)C(=O)CCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G08 compound treatment -0.267 -0.25636 -0.8006 -0.125 -0.1101 -0.3689 0.133 0.12955 0.4626 -0.4081 -0.41 1492540 TimTec1_007180 CCc1ccc(cc1)c2ccc(C(=O)O)n2C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G09 compound treatment 1.267 1.2776 3.5386 1.2 1.2149 3.715 1.714 1.7106 4.5622 6.8219 0.9936 1193373 TimTec1_007181 O=C(Cn1nnc(n1)c2ccccc2)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G10 compound treatment 0.417 0.42764 1.3355 0.385 0.3999 1.3398 1.167 1.1636 3.8471 3.7657 0.8784 1348653 TimTec1_007182 CN(C)CCOC(=O)c1cc2ccccc2o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G11 compound treatment 0.267 0.27764 0.867 -0.176 -0.1611 -0.5397 1.438 1.4346 4.238 2.6358 0.6046 3212764 TimTec1_007183 CC(C)CSc1ncnc2scc(c3ccccc3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G12 compound treatment -0.106 -0.095361 -0.2978 0.059 0.073904 0.2476 -0.102 -0.10545 -0.3765 -0.2464 -0.4561 3087000 TimTec1_007184 CCSc1cc(C)nc(NC(=O)CC)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G13 compound treatment 1.529 1.5396 3.8415 5.769 5.7839 6.076 0.037 0.03355 0.1198 5.7951 0.806 3212765 TimTec1_007185 CC1(CC2CC(C)(C)C1)CN2C(=O)c3ccccc3NC(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G14 compound treatment 0.5 0.51064 1.5947 0.4 0.4149 1.3901 0.333 0.32955 1.1767 2.4026 0.9925 1024239 TimTec1_007186 COc1ccc(cc1)C(=O)CCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G15 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.125 0.12155 0.434 0.7758 0.9251 1148203 TimTec1_007187 Nc1c(C#N)c(NCC=C)sc1C(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G16 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.267 0.26355 0.941 0.8196 0.7868 3087003 TimTec1_007188 O=c1[nH]cnc2c1sc3nc(cc(c4ccccc4)c32)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G17 compound treatment -0.059 -0.048361 -0.151 0.438 0.4529 1.5174 0.133 0.12955 0.4626 1.0559 0.6626 1761275 TimTec1_007189 Cc1cccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4)c(=O)[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G18 compound treatment -0.25 -0.23936 -0.7475 -0.4 -0.3851 -1.2902 -0.067 -0.07045 -0.2515 -1.3217 -0.874 1350623 TimTec1_007190 Clc1ccccc1C2CC(=O)NC(=C2C#N)SCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G19 compound treatment 0.438 0.44864 1.4011 0.0 0.014904 0.0499 0.667 0.66355 2.3692 2.2056 0.8012 1434575 TimTec1_007191 CC(SCCc1ccccn1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G20 compound treatment 1.267 1.2776 3.5386 1.267 1.2819 3.809 0.5 0.49655 1.773 5.2658 0.9586 1246459 TimTec1_007192 CCOC(=O)C1=C(N)OC2=C(C1c3ccc(OC)cc3)C(=O)CCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G21 compound treatment -0.867 -0.85636 -2.6743 -0.867 -0.8521 -2.8548 -0.8 -0.80345 -2.8688 -4.8485 -0.9995 1436571 TimTec1_007193 Cc1ccc(cc1)c2cc3nc(cc(N)n3n2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G22 compound treatment 0.333 0.34364 1.0731 0.538 0.5529 1.8524 0.056 0.05255 0.1876 1.7974 0.8364 1384558 TimTec1_007194 Clc1ccccc1NC(=O)C2(CCOCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G23 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4194 0.8394 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 G24 mock treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.167 -0.17045 -0.6086 -0.5293 -0.8187 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H01 compound treatment 2.929 2.9396 4.8244 2.6 2.6149 5.0025 2.357 2.3536 5.1279 8.6342 0.9997 1215845 TimTec1_007195 Cc1cc(C(=O)OCC(=O)c2cccs2)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H02 compound treatment 0.6 0.61064 1.907 -0.227 -0.2121 -0.7106 -0.556 -0.55945 -1.9975 -0.4625 -0.1622 1761483 TimTec1_007196 Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)c4ccco4)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H03 compound treatment 1.533 1.5436 3.8457 1.214 1.2289 3.7351 1.071 1.0676 3.6863 6.505 0.9998 3212766 TimTec1_007197 CC(C)OC(=O)CSc1ncnc2scc(c3ccccc3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H04 compound treatment 0.462 0.47264 1.476 -0.065 -0.050096 -0.1678 0.409 0.40555 1.448 1.5913 0.7671 3087045 TimTec1_007198 OC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H05 compound treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 0.2 0.19655 0.7018 0.001 0.0011 1782560 TimTec1_007199 O=C(CCNc1n[nH]c(=O)[nH]c1=O)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H06 compound treatment 17.188 17.199 6.5741 12.778 12.793 6.8357 19.267 19.264 7.5931 12.1261 0.9981 1787855 TimTec1_007200 COc1ccccc1NC(=O)C(Cc2ccc(C)cc2)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H07 compound treatment -0.118 -0.10736 -0.3353 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -0.6554 -0.7656 3212767 TimTec1_007201 Cc1ccc(N/C=C\2/C3CCC(C)(C2=O)C3(C)C)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H08 compound treatment -0.625 -0.61436 -1.9186 -0.5 -0.4851 -1.6252 -0.467 -0.47045 -1.6798 -3.0158 -0.9973 3212768 TimTec1_007202 CC1(C)CC(CCNCc2ccc3OCOc3c2)(Cc4ccccc4)CCO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H09 compound treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.2918 -0.787 3087048 TimTec1_007203 CN1CCN(CC1)c2nc(nc3ccccc23)N4CCN(CCO)CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H10 compound treatment -0.235 -0.22436 -0.7007 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.2447 -0.3315 1914315 TimTec1_007204 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H11 compound treatment 0.563 0.57364 1.7914 0.353 0.3679 1.2326 0.625 0.62155 2.2193 3.0272 0.9743 1295223 TimTec1_007205 Cc1ccc(cc1)C(=O)c2c(NC(=O)c3ccncc3)sc4CCCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H12 compound treatment 1.25 1.2606 3.5168 1.125 1.1399 3.6033 1.188 1.1846 3.8805 6.3512 0.9991 3087050 TimTec1_007206 OC(=O)CSc1ncnc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H13 compound treatment 1.467 1.4776 3.7751 0.667 0.6819 2.2846 0.929 0.92555 3.3047 5.4066 0.9807 1660199 TimTec1_007207 CCOc1cc(CN2CCN(CC2)C(=O)CC(C)C)ccc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H14 compound treatment 1.412 1.4226 3.7137 0.217 0.2319 0.7769 0.263 0.25955 0.9267 3.1277 0.8008 1413084 TimTec1_007208 OC(=O)CSCC(=O)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H15 compound treatment 1.267 1.2776 3.5386 0.733 0.7479 2.5057 1.467 1.4636 4.2751 5.9579 0.9785 1396450 TimTec1_007209 COc1ccc(cc1)c2ccc(CCC(=O)O)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H16 compound treatment -0.2 -0.18936 -0.5914 -0.079 -0.064096 -0.2147 -0.333 -0.33645 -1.2013 -1.159 -0.8546 3212769 TimTec1_007210 O=S(=O)(NC1CC2CCC1C2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H17 compound treatment 0.188 0.19864 0.6203 0.111 0.1259 0.4218 0.133 0.12955 0.4626 0.8687 0.9857 1132422 TimTec1_007211 CC(C)CCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H18 compound treatment -0.529 -0.51836 -1.6188 -0.368 -0.3531 -1.183 -0.2 -0.20345 -0.7264 -2.037 -0.9552 1184017 TimTec1_007212 Oc1c(ccc2cccnc12)C(NC(=O)c3ccccc3)c4ccc5OCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H19 compound treatment 0.625 0.63564 1.985 0.412 0.4269 1.4303 0.313 0.30955 1.1053 2.6099 0.9722 1526246 TimTec1_007213 CCOc1ccc(cc1)c2cn3CCn4cccc4-c3c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H20 compound treatment -0.118 -0.10736 -0.3353 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.6717 -0.9423 1615914 TimTec1_007214 C(C1CCCCC1)N2CCN(Cc3ccccc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H21 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.125 0.12155 0.434 0.875 0.9711 3212770 TimTec1_007215 FC(F)(F)C(=O)N(Cc1ccccc1)C(C(=O)NC2CCCC2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H22 compound treatment -0.467 -0.45636 -1.4252 -0.429 -0.4141 -1.3873 0.071 0.06755 0.2412 -1.4846 -0.741 1324827 TimTec1_007216 COc1ccc(CNC(C)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H23 mock treatment 0.176 0.18664 0.5829 0.235 0.2499 0.8373 0.125 0.12155 0.434 1.0705 0.9656 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 H24 mock treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 0.063 0.05955 0.2126 -0.4559 -0.6008 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I01 compound treatment -0.286 -0.27536 -0.8599 -0.29 -0.2751 -0.9217 -0.27 -0.27345 -0.9764 -1.5923 -0.9987 3087054 TimTec1_007217 CCN(CC)C(=O)c1sc2nc(cc(c2c1N)C(F)(F)F)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I02 compound treatment 0.2 0.21064 0.6578 0.462 0.4769 1.5978 0.571 0.56755 2.0265 2.4722 0.9283 3212771 TimTec1_007218 COc1cccc2cc(C(=O)Nc3ccccc3c4nnn(CC(=O)NC(C)(C)C)n4)c(=O)oc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I03 compound treatment 0.769 0.77964 2.4347 0.071 0.085904 0.2878 0.143 0.13955 0.4983 1.8595 0.7433 1785833 TimTec1_007219 CCCNC(=O)c1c(O)c2CCCCc2[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I04 compound treatment 1.846 1.8566 4.1396 0.467 0.4819 1.6145 0.2 0.19655 0.7018 3.7273 0.8286 1143730 TimTec1_007220 CC1(C)CC(CCO1)(C(CO)CNCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I05 compound treatment 0.692 0.70264 2.1943 0.417 0.4319 1.447 0.385 0.38155 1.3623 2.8888 0.9758 1623536 TimTec1_007221 OC1=C(COC1=O)C(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I06 compound treatment 0.8 0.81064 2.5315 0.769 0.7839 2.6263 0.4 0.39655 1.4159 3.7954 0.97 1590931 TimTec1_007222 O=S(=O)(CC(CN1CCCCC1)N2CCCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I07 compound treatment -0.133 -0.12236 -0.3821 -0.077 -0.062096 -0.208 -0.357 -0.36045 -1.287 -1.0838 -0.7977 1668547 TimTec1_007223 Oc1ccc(cc1)c2cccc(n2)c3ccc(O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I08 compound treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 0.25 0.24655 0.8803 1.1673 0.9222 1147480 TimTec1_007224 Cc1c(C#N)c(NC(=O)c2cccs2)sc1C(=O)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I09 compound treatment 0.357 0.36764 1.1481 0.385 0.3999 1.3398 0.538 0.53455 1.9086 2.5383 0.9766 1394770 TimTec1_007225 OCCCc1cn(c2ccccc2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I10 compound treatment 0.143 0.15364 0.4798 -0.071 -0.056096 -0.1879 0.231 0.22755 0.8125 0.6376 0.6627 1050975 TimTec1_007226 Cc1ccc(cc1)c2nnc(o2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I11 compound treatment 0.0 0.010639 0.0332 -0.312 -0.2971 -0.9954 0.733 0.72955 2.6049 0.9484 0.3401 1459697 TimTec1_007227 COc1cc(NC(=O)CCN2CCC(C)CC2)cc(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I12 compound treatment 1.867 1.8776 4.1572 1.389 1.4039 3.9677 0.647 0.64355 2.2978 6.0176 0.9723 1104871 TimTec1_007228 COC(=O)c1ccc2[n+]([O-])onc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I13 compound treatment -0.231 -0.22036 -0.6882 -0.091 -0.076096 -0.2549 -0.083 -0.08645 -0.3087 -0.7227 -0.9078 1491293 TimTec1_007229 COc1ccc2CC(O)c3cc4OCOc4cc3CCN(C)Cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I14 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.6012 0.7472 3087121 TimTec1_007230 CC(Oc1ccccc1)C(=O)Nc2nnc(s2)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I15 compound treatment 0.6 0.61064 1.907 -0.187 -0.1721 -0.5766 0.214 0.21055 0.7518 1.2021 0.5646 1557638 TimTec1_007231 O=C(CCN1CCc2ccccc2C1)Nc3ccc4CCCc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I16 compound treatment -0.143 -0.13236 -0.4134 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.5006 -0.9515 1332636 TimTec1_007232 NC(=O)CC1Sc2ccccc2NC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I17 compound treatment 0.929 0.93964 2.9344 0.429 0.4439 1.4872 0.824 0.82055 2.9298 4.2443 0.9635 1711213 TimTec1_007233 CN(CCC(=O)Nc1ccc2OCOc2c1)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I18 compound treatment -0.062 -0.051361 -0.1604 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.0781 0.2247 3212772 TimTec1_007234 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)/C=C/c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I19 compound treatment 0.067 0.077639 0.2425 1.714 1.7289 4.3267 0.571 0.56755 2.0265 3.808 0.796 3087124 TimTec1_007235 CC1Oc2ccccc2OC1C(=O)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I20 compound treatment -0.267 -0.25636 -0.8006 -0.2 -0.1851 -0.6201 -0.25 -0.25345 -0.905 -1.3427 -0.9887 1059391 TimTec1_007236 N1NC(=NN=C1c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I21 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5641 0.7438 1417338 TimTec1_007237 CCCCN(C)C(=O)C1CCN(Cc2ccc(OCC)cc2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I22 compound treatment 0.5 0.51064 1.5947 0.429 0.4439 1.4872 0.615 0.61155 2.1836 3.04 0.9851 1447122 TimTec1_007238 O=C(COC(=O)c1ccccc1c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I23 mock treatment -0.067 -0.056361 -0.176 -0.687 -0.6721 -2.2517 0.063 0.05955 0.2126 -1.2789 -0.5637 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 I24 mock treatment -0.2 -0.18936 -0.5914 -0.222 -0.2071 -0.6938 -0.125 -0.12845 -0.4586 -1.0068 -0.9866 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J01 compound treatment 1.929 1.9396 4.208 0.6 0.6149 2.0601 0.5 0.49655 1.773 4.6425 0.9268 3087127 TimTec1_007239 O=C(CCCc1ccccc1)Nc2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J02 compound treatment 0.176 0.18664 0.5829 -0.111 -0.096096 -0.3219 0.083 0.07955 0.284 0.3146 0.4346 1381726 TimTec1_007240 CC(C)CC(=O)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J03 compound treatment 2.0 2.0106 4.2637 -0.222 -0.2071 -0.6938 0.929 0.92555 3.3047 3.9691 0.7298 3087128 TimTec1_007241 O=C(Cc1ccccc1)N2CCN(CC2)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J04 compound treatment 0.813 0.82364 2.5721 0.739 0.7539 2.5258 0.333 0.32955 1.1767 3.6226 0.9553 3212853 TimTec1_007242 COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C1c3ccsc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J05 compound treatment 0.375 0.38564 1.2043 0.286 0.3009 1.0081 0.5 0.49655 1.773 2.301 0.9715 3087130 TimTec1_007243 O=C(NCCC1=CCCCC1)c2ccc3snnc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J06 compound treatment -0.214 -0.20336 -0.6351 -0.357 -0.3421 -1.1461 -0.308 -0.31145 -1.112 -1.6704 -0.972 3212854 TimTec1_007244 Cc1ccc2nc(NC(=O)C(F)(F)F)sc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J07 compound treatment 1.143 1.1536 3.3719 1.0 1.0149 3.4002 1.867 1.8636 4.7175 6.6335 0.9868 3212855 TimTec1_007245 O=C(CC1CC2CCC1C2)NCc3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J08 compound treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 -0.111 -0.11445 -0.4086 -0.9354 -0.9853 3087132 TimTec1_007246 CCCC(C)C(=O)Nc1nnc(s1)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J09 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.0577 0.1925 1343394 TimTec1_007247 Cc1ccc(cc1)c2ccc(CCC(=O)O)[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J10 compound treatment -0.111 -0.10036 -0.3134 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.4165 -0.8249 3087133 TimTec1_007248 CN(C)c1ccc(cc1)C(CC=C)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J11 compound treatment -0.105 -0.094361 -0.2947 -0.041 -0.026096 -0.0874 0.571 0.56755 2.0265 0.9494 0.4632 1169499 TimTec1_007249 CC(C)CNC(=O)c1ccc(Br)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J12 compound treatment -0.043 -0.032361 -0.1011 -0.348 -0.3331 -1.116 0.316 0.31255 1.116 -0.0583 -0.0369 1620830 TimTec1_007250 NS(=O)(=O)c1cccc(c1)C(=O)NCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J13 compound treatment 0.714 0.72464 2.263 -0.071 -0.056096 -0.1879 0.5 0.49655 1.773 2.2216 0.7712 1204293 TimTec1_007251 Nc1ncnc2[nH]c(SCc3nc4ccccc4n3Cc5ccccc5)nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J14 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.6977 0.7214 1737852 TimTec1_007252 OC(=O)c1ccc(cc1)N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J15 compound treatment 0.235 0.24564 0.7671 -0.056 -0.041096 -0.1377 0.467 0.46355 1.6551 1.319 0.721 3212856 TimTec1_007253 CCCC(C)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J16 compound treatment -0.312 -0.30136 -0.9411 -0.389 -0.3741 -1.2533 -0.308 -0.31145 -1.112 -1.909 -0.9934 1787669 TimTec1_007254 OC(COCC1CCC=CC1)CN(Cc2ccccc2)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J17 compound treatment 0.133 0.14364 0.4486 0.308 0.3229 1.0818 0.143 0.13955 0.4983 1.1712 0.9203 1458427 TimTec1_007255 Oc1ccc(CN2CCCCC2)nc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J18 compound treatment 0.143 0.15364 0.4798 0.133 0.1479 0.4955 0.5 0.49655 1.773 1.5867 0.8341 1535978 TimTec1_007256 Oc1ccc2ccccc2c1C(NC(=O)CCc3ccccc3)c4ccc5OCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J19 compound treatment 0.462 0.47264 1.476 0.857 0.8719 2.9211 0.385 0.38155 1.3623 3.3252 0.938 1729058 TimTec1_007257 CCOC(=O)c1c[nH]c2c(cccc2c1=O)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J20 compound treatment 0.6 0.61064 1.907 -0.067 -0.052096 -0.1745 0.267 0.26355 0.941 1.5435 0.7234 1266090 TimTec1_007258 O=C(N1CCN(CC1)c2ncnc3sc4CCCCc4c23)c5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J21 compound treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.6049 -0.8742 1722077 TimTec1_007259 OC(=O)C1CNC(S1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J22 compound treatment -0.278 -0.26736 -0.8349 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 -0.3158 -0.3254 1633478 TimTec1_007260 OC(=O)c1c(NC(=O)c2ccc(F)cc2)scc1c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J23 mock treatment 0.063 0.073639 0.23 0.167 0.1819 0.6094 0.067 0.06355 0.2269 0.6156 0.8925 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 J24 mock treatment -0.067 -0.056361 -0.176 -0.091 -0.076096 -0.2549 -0.143 -0.14645 -0.5229 -0.5507 -0.9061 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K01 compound treatment 0.6 0.61064 1.907 0.846 0.8609 2.8843 -0.333 -0.33645 -1.2013 2.0726 0.5662 3087134 TimTec1_007261 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cccs3)C(=O)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K02 compound treatment -0.375 -0.36436 -1.1379 -0.267 -0.2521 -0.8446 -0.214 -0.21745 -0.7764 -1.5928 -0.9858 3212857 TimTec1_007262 Cc1cnc(cn1)C(=O)Nc2ccccc2c3nnn(CC(=O)NC4CCCC4)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K03 compound treatment -0.19 -0.17936 -0.5601 -0.25 -0.2351 -0.7876 0.067 0.06355 0.2269 -0.6471 -0.6518 1132974 TimTec1_007263 CC1CCCN(C1)C(=O)C2CCN(CC3CCCCC3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K04 compound treatment 0.938 0.94864 2.9625 0.412 0.4269 1.4303 0.8 0.79655 2.8441 4.1782 0.9608 3212858 TimTec1_007264 COC(=O)C1C(C(=C(CC1(C)O)Nc2ccc(C)cc2)C(=O)OC)c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K05 compound treatment -0.235 -0.22436 -0.7007 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 -0.4152 -0.4264 1418415 TimTec1_007265 COc1ccc(cc1OC)C(C)N(C)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K06 compound treatment -0.312 -0.30136 -0.9411 -0.25 -0.2351 -0.7876 0.133 0.12955 0.4626 -0.731 -0.5574 1367310 TimTec1_007266 OC(=O)C1CN(C(=O)C1)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K07 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.308 0.30455 1.0874 1.3784 0.9676 1749464 TimTec1_007267 COC(=O)c1cccc(NC(=O)c2cnccn2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K08 compound treatment 0.5 0.51064 1.5947 0.0 0.014904 0.0499 0.4 0.39655 1.4159 1.767 0.8284 1509871 TimTec1_007268 CCC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K09 compound treatment 1.333 1.3436 3.6208 1.6 1.6149 4.2101 1.333 1.3296 4.0964 6.8862 0.9979 1244693 TimTec1_007269 CCN1CCCC1CNC(=O)c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K10 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.053 -0.05645 -0.2016 -0.5191 -0.6691 1569404 TimTec1_007270 C1CCN(CC1)c2ncnc3n(ncc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K11 compound treatment 3.733 3.7436 5.1486 3.882 3.8969 5.583 0.621 0.61755 2.205 7.4689 0.9445 1600050 TimTec1_007271 Brc1ccc(cc1)C(=O)COC(=O)CSc2cccc3cccnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K12 compound treatment -0.944 -0.93336 -2.9148 -0.789 -0.7741 -2.5934 -0.529 -0.53245 -1.9011 -4.2778 -0.9857 1451391 TimTec1_007272 Oc1ccccc1C(CC(=O)NCc2ccccc2)NCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K13 compound treatment 0.235 0.24564 0.7671 0.188 0.2029 0.6798 0.2 0.19655 0.7018 1.2405 0.9987 1622555 TimTec1_007273 COC(C(=O)NCc1ccc(C)cc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K14 compound treatment 0.353 0.36364 1.1356 0.667 0.6819 2.2846 0.267 0.26355 0.941 2.5179 0.926 1244048 TimTec1_007274 OC(=O)C1(CCC(C1)Nc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K15 compound treatment 0.278 0.28864 0.9014 0.294 0.3089 1.0349 0.125 0.12155 0.434 1.3685 0.9507 1530042 TimTec1_007275 O=C(CCC1CCCC1)N2CCN(CC2)C(=O)COc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K16 compound treatment 0.438 0.44864 1.4011 -0.118 -0.1031 -0.3454 0.643 0.63955 2.2835 1.9279 0.7137 1301695 TimTec1_007276 O=C(NCc1ccccc1)c2ccc(CN(c3ccccc3)S(=O)(=O)c4ccccc4)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K17 compound treatment 0.0 0.010639 0.0332 -0.312 -0.2971 -0.9954 -0.067 -0.07045 -0.2515 -0.7007 -0.6822 3087135 TimTec1_007277 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N3CCSCC3)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K18 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 -0.2 -0.20345 -0.7264 -0.7582 -0.7934 1164653 TimTec1_007278 Clc1ccc(NC(=O)CN(Cc2ccco2)C(=O)c3ccccc3)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K19 compound treatment 0.389 0.39964 1.248 0.412 0.4269 1.4303 0.571 0.56755 2.0265 2.7163 0.9783 3087136 TimTec1_007279 CC(=O)Nc1nc(C)c(Cc2ccccc2)c(O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K20 compound treatment 0.563 0.57364 1.7914 0.438 0.4529 1.5174 0.4 0.39655 1.4159 2.7278 0.995 3212859 TimTec1_007280 COc1cc2CCN(C3CC4(C=CC(=O)C=C4)c(c32)c1OC)C(=O)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K21 compound treatment -0.267 -0.25636 -0.8006 -0.125 -0.1101 -0.3689 0.133 0.12955 0.4626 -0.4081 -0.41 1585233 TimTec1_007281 COc1ccc(cc1)C2N(CC=C)C(=O)C(=C2C(=O)c3ccccc3)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.083 -0.08645 -0.3087 -0.1302 -0.4141 3087182 TimTec1_007282 CC(C)CCNCC1OCc2ccccc2CO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K23 mock treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.3827 0.7635 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 K24 mock treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1879 -0.6763 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L01 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.7215 0.8371 1537215 TimTec1_007283 S=c1n(CN2CCOCC2)nnn1C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L02 compound treatment 0.267 0.27764 0.867 -0.333 -0.3181 -1.0657 0.059 0.05555 0.1983 -2.0E-4 -1.0E-4 1303821 TimTec1_007284 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(O)c(OC)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L03 compound treatment 1.353 1.3636 3.6448 1.35 1.3649 3.9186 0.933 0.92955 3.319 6.283 0.9977 3087183 TimTec1_007285 COc1cccc(OC)c1C(=O)Nc2nnc(CC(C)(C)C)s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L04 compound treatment 0.143 0.15364 0.4798 -0.13 -0.1151 -0.3856 -0.118 -0.12145 -0.4336 -0.196 -0.2603 3087184 TimTec1_007286 CCN(CC)Cc1c(CC(C)C)oc(C)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L05 compound treatment 1.471 1.4816 3.7795 1.222 1.2369 3.7464 0.45 0.44655 1.5944 5.2656 0.9478 3087185 TimTec1_007287 O=C(N1CCCCC1)c2ccc3snnc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L06 compound treatment -0.235 -0.22436 -0.7007 -0.2 -0.1851 -0.6201 -0.5 -0.50345 -1.7976 -1.8004 -0.8884 1320337 TimTec1_007288 Cc1ccc(NC(=O)CNc2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L07 compound treatment -0.062 -0.051361 -0.1604 -0.235 -0.2201 -0.7374 0.188 0.18455 0.6589 -0.1379 -0.1376 3087186 TimTec1_007289 Cc1cccc2cc(C(N(Cc3ccco3)Cc4ccccc4)c5nnnn5C(C)(C)C)c(=O)[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L08 compound treatment -0.25 -0.23936 -0.7475 -0.125 -0.1101 -0.3689 -0.2 -0.20345 -0.7264 -1.0639 -0.9622 1784505 TimTec1_007290 Cc1ccc(cc1)n2nc-3c(CCc4nonc43)[n+]2[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L09 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.9113 0.9918 1715611 TimTec1_007291 CC(C)c1ccc(cc1)N2CC(CC2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L10 compound treatment -0.267 -0.25636 -0.8006 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.8443 -0.8856 3212860 TimTec1_007292 FC(F)(F)C(=O)N(Cc1ccc2OCOc2c1)C(C(=O)NC3CCCCC3)c4ccccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.235 -0.23845 -0.8514 -0.5635 -0.6503 1196884 TimTec1_007293 CCCn1c(=O)c(c(O)c2ccccc12)c3nc4ccccc4c(=O)[nH]3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L12 compound treatment 3.8 3.8106 5.1713 3.133 3.1479 5.2823 3.6 3.5966 5.8104 9.3901 0.9987 1066059 TimTec1_007294 CN1C(CC(=O)CC1c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L13 compound treatment 0.533 0.54364 1.6977 0.857 0.8719 2.9211 0.571 0.56755 2.0265 3.8367 0.9738 1212761 TimTec1_007295 CC1(C)OC(=O)N(c2ccccc2)C31Oc4cc5ccccc5cc4C=C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L14 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 -0.133 -0.13645 -0.4872 -0.448 -0.7659 3087187 TimTec1_007296 CC(C)N(C(C)C)c1nnc(N)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L15 compound treatment 1.3 1.3106 3.5802 1.048 1.0629 3.4809 0.722 0.71855 2.5656 5.558 0.99 3212861 TimTec1_007297 CCN(CC)CCCNc1ncnc2sc3CCC(C)Cc3c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L16 compound treatment -0.542 -0.53136 -1.6594 0.732 0.7469 2.5023 0.611 0.60755 2.1693 1.7391 0.4695 1625654 TimTec1_007298 C(CN1C2CCC1C=CC2)N3C4CCC3C=CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L17 compound treatment -0.437 -0.42636 -1.3315 -0.294 -0.2791 -0.9351 -0.3 -0.30345 -1.0835 -1.9341 -0.9894 3212862 TimTec1_007299 FC(F)(F)C(=O)NCc1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L18 compound treatment -0.588 -0.57736 -1.803 -0.45 -0.4351 -1.4577 -0.312 -0.31545 -1.1263 -2.5329 -0.9826 3212863 TimTec1_007300 COC(=O)c1cc(no1)c2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L19 compound treatment -0.375 -0.36436 -1.1379 -0.588 -0.5731 -1.92 -0.133 -0.13645 -0.4872 -2.0468 -0.896 1270867 TimTec1_007301 CCCC(CCC)C(=O)NC1CCN(Cc2ccccc2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L20 compound treatment -0.437 -0.42636 -1.3315 -0.412 -0.3971 -1.3304 -0.267 -0.27045 -0.9657 -2.0943 -0.99 3212864 TimTec1_007302 OC(=O)CN1C(=O)CSc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L21 compound treatment 0.375 0.38564 1.2043 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.5728 0.969 1632361 TimTec1_007303 CC(=O)Nc1cccc(c1)C(=O)N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L22 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.533 0.52955 1.8908 1.2532 0.6577 3087188 TimTec1_007304 Nc1nc2ccc(CC(=O)O)cc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L23 mock treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 -0.167 -0.17045 -0.6086 -0.5383 -0.8275 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 L24 mock treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1998 -0.8442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M01 compound treatment -0.25 -0.23936 -0.7475 -0.091 -0.076096 -0.2549 -0.083 -0.08645 -0.3087 -0.757 -0.8927 3211168 TimTec1_007305 Brc1ccc(N/C=C\2/Sc3ccccc3C2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M02 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.308 0.30455 1.0874 0.4061 0.3622 3087189 TimTec1_007306 Clc1ccc2nc(nc(c3ccccc3)c2c1)n4nc5ccccc5n4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M03 compound treatment 0.923 0.93364 2.9157 0.045 0.059904 0.2007 0.154 0.15055 0.5375 2.1096 0.7099 1413726 TimTec1_007307 CC1CCN(CC1)C(=O)C2CCN(CC3CCCCC3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M04 compound treatment 0.929 0.93964 2.9344 0.923 0.9379 3.1423 0.286 0.28255 1.0089 4.0908 0.9263 3087190 TimTec1_007308 O=C(CCC1CCCC1)N2CCN(CC3CCC=CC3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M05 compound treatment 0.333 0.34364 1.0731 -0.143 -0.1281 -0.4292 0.063 0.05955 0.2126 0.4946 0.4208 3211169 TimTec1_007309 Cc1cc2nn(nc2cc1NC(=O)c3cccs3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M06 compound treatment 0.0 0.010639 0.0332 0.308 0.3229 1.0818 0.0 -0.0034497 -0.0123 0.6367 0.5882 1787986 TimTec1_007310 CC1(C)CC(CC(C)(C)N1)NC(=O)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M07 compound treatment -0.267 -0.25636 -0.8006 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.8544 -0.8199 1163680 TimTec1_007311 O=C1C(=C(C#N)c2nc3ccccc3[nH]2)C(=O)c4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M08 compound treatment 0.133 0.14364 0.4486 0.4 0.4149 1.3901 -0.125 -0.12845 -0.4586 0.7967 0.5204 1392143 TimTec1_007312 CC(C)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M09 compound treatment 0.214 0.22464 0.7015 0.357 0.3719 1.246 0.571 0.56755 2.0265 2.2944 0.9251 1649591 TimTec1_007313 COc1ccccc1N2CCN(Cc3ccc(SC)cc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M10 compound treatment 0.357 0.36764 1.1481 0.231 0.2459 0.8239 0.615 0.61155 2.1836 2.3992 0.9224 1308504 TimTec1_007314 CN(C)C(=O)COc1ccc2c(C)cc(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M11 compound treatment -0.187 -0.17636 -0.5508 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.7858 -0.9457 1709084 TimTec1_007315 Cc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M12 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.3143 0.4649 3087191 TimTec1_007316 CN(C)CCCNc1ncnc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M13 compound treatment 1.0 1.0106 3.1561 0.667 0.6819 2.2846 0.462 0.45855 1.6373 4.0865 0.9669 3211170 TimTec1_007317 CN(Cc1c(C)nn(C)c1C)C(=O)c2cnn3C(CC(Nc23)c4ccccc4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M14 compound treatment 0.071 0.081639 0.2549 0.308 0.3229 1.0818 -0.071 -0.07445 -0.2658 0.6183 0.541 1229927 TimTec1_007318 O=C(NC1CS(=O)(=O)CC1NCc2ccco2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M15 compound treatment 0.231 0.24164 0.7546 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 0.1399 0.1485 1657371 TimTec1_007319 COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M16 compound treatment 0.286 0.29664 0.9264 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.7055 0.7226 1600235 TimTec1_007320 COc1ccc(cc1)c2cc(c3ccco3)c(C#N)c(N)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M17 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.1331 -0.23 3087192 TimTec1_007321 Cc1sc2ncnc(SCC(=O)c3ccccc3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M18 compound treatment -0.2 -0.18936 -0.5914 -0.231 -0.2161 -0.724 -0.154 -0.15745 -0.5622 -1.084 -0.9937 3211171 TimTec1_007322 Oc1ccccc1/C=N/c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M19 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.7046 -0.7713 1238816 TimTec1_007323 NC1=C(C(=O)CN1C2CCCCC2)c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M20 compound treatment -0.067 -0.056361 -0.176 0.632 0.6469 2.1673 1.333 1.3296 4.0964 3.5147 0.7579 1918338 TimTec1_007324 CC1(C)CC(=O)C=C(C1)NCCCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M21 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 0.214 0.21055 0.7518 0.2167 0.2717 1143746 TimTec1_007325 CC(=O)Nc1cc(nn1Cc2ccc(Cl)cc2)c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M22 compound treatment -0.154 -0.14336 -0.4477 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.3741 -0.7702 3211172 TimTec1_007326 CC(=C)CC(Nc1ccc(C)cc1)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M23 mock treatment 0.2 0.21064 0.6578 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 0.3114 0.4008 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 M24 mock treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.067 0.06355 0.2269 0.5195 0.7645 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N01 compound treatment -0.4 -0.38936 -1.2159 -0.231 -0.2161 -0.724 -0.214 -0.21745 -0.7764 -1.5683 -0.9716 1282781 TimTec1_007327 OC(COCc1ccc2OCOc2c1)CN3CCN(CC3)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N02 compound treatment 0.5 0.51064 1.5947 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.9592 0.5913 1422214 TimTec1_007328 OCCN1CCN(CC1)C(=O)CSc2nc3ccccc3c(=O)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N03 compound treatment -0.187 -0.17636 -0.5508 0.733 0.7479 2.5057 0.429 0.42555 1.5194 2.0059 0.6727 3211173 TimTec1_007329 CC(C)OC(=O)CCc1nc2ccccc2nc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N04 compound treatment -0.133 -0.12236 -0.3821 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 -0.05 -0.1018 1325424 TimTec1_007330 NS(=O)(=O)c1ccc(cc1)N2CCCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N05 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.5786 -0.6883 1492718 TimTec1_007331 CCn1c(N)nc2n(C)c(=O)[nH]c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N06 compound treatment 0.071 0.081639 0.2549 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4526 0.9972 1327606 TimTec1_007332 Cc1oc(c(CO)c1C(=O)O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N07 compound treatment 0.5 0.51064 1.5947 0.571 0.5859 1.963 0.692 0.68855 2.4585 3.4734 0.9848 3211174 TimTec1_007333 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(NC(=O)C(C)C)ccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N08 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.267 0.26355 0.941 0.2044 0.1813 1130123 TimTec1_007334 Cc1ccc2nc(O)c(CCC(=O)O)c(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N09 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 1553061 TimTec1_007335 C(N1CCOCC1)c2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N10 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.4 0.39655 1.4159 1.2435 0.8184 1761372 TimTec1_007336 Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c4ccccc4C)c(=O)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N11 compound treatment 0.313 0.32364 1.0107 0.118 0.1329 0.4453 0.333 0.32955 1.1767 1.52 0.9419 1409640 TimTec1_007337 OC(=O)C1(CCC(=O)C1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N12 compound treatment 1.586 1.5966 3.9 0.906 0.9209 3.0853 0.286 0.28255 1.0089 4.6154 0.9096 3211175 TimTec1_007338 CC1(C)CC(CC(C)(C)N1)NCc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N13 compound treatment 1.625 1.6356 3.9386 0.476 0.4909 1.6447 1.0 0.99655 3.5582 5.2779 0.9498 3211176 TimTec1_007339 COc1cccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N14 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.003 -0.0046 3087193 TimTec1_007340 COC(=O)CN1C(=O)COc2ccc(C)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N15 compound treatment -0.375 -0.36436 -1.1379 -0.067 -0.052096 -0.1745 -0.267 -0.27045 -0.9657 -1.3152 -0.8753 1267449 TimTec1_007341 CC(C)Cc1ccc2c(N)c(sc2n1)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N16 compound treatment 0.133 0.14364 0.4486 0.538 0.5529 1.8524 0.357 0.35355 1.2624 2.0573 0.8999 3211177 TimTec1_007342 Cc1cc(Cl)ccc1OCCCC(=O)Nc2ccccc2C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N17 compound treatment 0.4 0.41064 1.2824 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 1.0387 0.7487 1220509 TimTec1_007343 N(c1ccccc1)c2nc(Nc3ccccc3)nc(Oc4ccccc4)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N18 compound treatment 0.071 0.081639 0.2549 0.231 0.2459 0.8239 -0.071 -0.07445 -0.2658 0.4694 0.5201 1849790 TimTec1_007344 O=C(COC(=O)c1ccco1)NC2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N19 compound treatment 0.5 0.51064 1.5947 0.286 0.3009 1.0081 0.462 0.45855 1.6373 2.448 0.98 3087194 TimTec1_007345 O=S1(=O)C=C(N2CCOCC2)c3ccccc31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N20 compound treatment -0.4 -0.38936 -1.2159 -0.429 -0.4141 -1.3873 -0.286 -0.28945 -1.0335 -2.0997 -0.993 1673885 TimTec1_007346 COCC(C)NCc1cccc(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N21 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.714 0.71055 2.537 2.2602 0.8316 3211178 TimTec1_007347 O=C(CCCc1c[nH]c2ccccc12)N3CCCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N22 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.6588 0.7998 1139076 TimTec1_007348 CC1CC(c2ccccc2)n3ncnc3N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N23 mock treatment 0.067 0.077639 0.2425 0.118 0.1329 0.4453 -0.187 -0.19045 -0.68 0.0045 0.0053 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 N24 mock treatment -0.194 -0.18336 -0.5726 -0.097 -0.082096 -0.275 0.136 0.13255 0.4733 -0.2162 -0.2729 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O01 compound treatment 0.533 0.54364 1.6977 0.267 0.2819 0.9445 0.4 0.39655 1.4159 2.3429 0.9746 1243484 TimTec1_007349 CC(C)C(=O)NC(c1ccc2cccnc2c1O)c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O02 compound treatment 0.625 0.63564 1.985 1.714 1.7289 4.3267 0.2 0.19655 0.7018 4.0493 0.8415 1718539 TimTec1_007350 O=C(CC1CCCCC1)Nc2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O03 compound treatment -0.133 -0.12236 -0.3821 -0.222 -0.2071 -0.6938 -0.067 -0.07045 -0.2515 -0.7664 -0.9222 3211179 TimTec1_007351 COc1ccc(cc1)c2cc(n3ncc(C(=O)NC(C)(C)C)c3n2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O04 compound treatment 0.8 0.81064 2.5315 0.059 0.073904 0.2476 1.267 1.2636 4.0013 3.9147 0.8256 1737590 TimTec1_007352 COc1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O05 compound treatment 0.25 0.26064 0.8139 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.3717 0.4483 3087195 TimTec1_007353 CC(NC(=O)C1C2CC(C)(NC1=O)Oc3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O06 compound treatment 0.438 0.44864 1.4011 0.2 0.2149 0.72 0.438 0.43455 1.5516 2.1204 0.959 1548745 TimTec1_007354 CC(OC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O07 compound treatment 0.5 0.51064 1.5947 0.0 0.014904 0.0499 0.25 0.24655 0.8803 1.4578 0.8 3087196 TimTec1_007355 CC(Sc1nc(C)cc(C)n1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O08 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 -0.0444 -0.1348 3211180 TimTec1_007356 Cc1cc(=O)oc2[nH]nc(c3ccccc3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O09 compound treatment -0.067 -0.056361 -0.176 -0.312 -0.2971 -0.9954 0.533 0.52955 1.8908 0.4154 0.1937 1303989 TimTec1_007357 C(OC(CN1CCCC1)CN2CCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O10 compound treatment 0.083 0.093639 0.2924 0.091 0.1059 0.3548 0.083 0.07955 0.284 0.5377 0.9949 1593421 TimTec1_007358 NC(=O)c1ccc2[nH]c3CCCCc3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O11 compound treatment -0.125 -0.11436 -0.3571 -0.278 -0.2631 -0.8814 0.25 0.24655 0.8803 -0.2068 -0.1596 3211181 TimTec1_007359 Nc1nc(NC(=O)c2ccco2)nn1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O12 compound treatment 0.211 0.22164 0.6922 0.056 0.070904 0.2376 1.0 0.99655 3.5582 2.5911 0.7133 1296021 TimTec1_007360 COc1ccc(cc1)C(=O)N2CCN(CC2)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O13 compound treatment 0.875 0.88564 2.7658 0.857 0.8719 2.9211 -0.062 -0.06545 -0.2337 3.1484 0.7813 1153011 TimTec1_007361 CC1CCN(CC1)C(=O)CCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O14 compound treatment 0.4 0.41064 1.2824 0.357 0.3719 1.246 0.714 0.71055 2.537 2.9245 0.9422 1079167 TimTec1_007362 CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccccc4Cl)C(=O)CC(C)(C)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O15 compound treatment 0.188 0.19864 0.6203 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.0084 -0.0105 1388332 TimTec1_007363 CNC(=O)c1c(O)c2ccccc2[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O16 compound treatment -0.143 -0.13236 -0.4134 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.8528 -0.9909 3211244 TimTec1_007364 O/N=C/c1c(OCc2ccccc2)ccc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O17 compound treatment -0.294 -0.28336 -0.8849 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -1.1109 -0.9173 1449392 TimTec1_007365 CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O18 compound treatment -0.471 -0.46036 -1.4377 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 -0.5511 -0.3624 1229289 TimTec1_007366 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O19 compound treatment -0.722 -0.71136 -2.2215 -0.235 -0.2201 -0.7374 -0.562 -0.56545 -2.019 -2.874 -0.9297 1499628 TimTec1_007367 OC(CNc1nc2ccccc2s1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O20 compound treatment 0.438 0.44864 1.4011 0.563 0.5779 1.9361 0.357 0.35355 1.2624 2.6556 0.9825 1146614 TimTec1_007368 O=C(CC1CCCCC1)Nc2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O21 compound treatment -0.4 -0.38936 -1.2159 -0.437 -0.4221 -1.4141 -0.2 -0.20345 -0.7264 -1.9379 -0.9682 1429365 TimTec1_007369 CCOc1ccc(Nc2nc3c(C)cccc3cc2C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O22 compound treatment 0.231 0.24164 0.7546 0.833 0.8479 2.8407 0.462 0.45855 1.6373 3.0211 0.8979 1134013 TimTec1_007370 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4cccc(F)c4)C(=O)CC(C)(C)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 O24 mock treatment 0.176 0.18664 0.5829 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.4724 0.7458 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P01 compound treatment -0.071 -0.060361 -0.1885 0.333 0.3479 1.1656 -0.2 -0.20345 -0.7264 0.1447 0.1044 1386295 TimTec1_007371 CC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P02 compound treatment 0.286 0.29664 0.9264 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 0.1154 0.0954 3087246 TimTec1_007372 O=C(CSc1ncnc2sc3CCCCc3c12)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P03 compound treatment 0.438 0.44864 1.4011 0.333 0.3479 1.1656 -0.062 -0.06545 -0.2337 1.3469 0.733 3087247 TimTec1_007373 Oc1cc(nn1c2nc3ccccc3s2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P04 compound treatment 0.8 0.81064 2.5315 0.563 0.5779 1.9361 0.933 0.92955 3.319 4.4956 0.977 1158378 TimTec1_007374 O=C(C(c1ccccc1)c2ccccc2)N3CCc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P05 compound treatment 0.563 0.57364 1.7914 0.353 0.3679 1.2326 0.063 0.05955 0.2126 1.8687 0.8553 1653550 TimTec1_007375 O=C(Cc1cccs1)Nc2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P06 compound treatment -0.118 -0.10736 -0.3353 -0.579 -0.5641 -1.8899 -0.437 -0.44045 -1.5726 -2.1927 -0.8836 3211245 TimTec1_007376 CCOC(=O)COc1nc(cc(n1)C(F)(F)F)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P07 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 -0.187 -0.19045 -0.68 -0.8978 -0.9647 1544065 TimTec1_007377 COc1cc2CN(C)CC3(CCC(O)CC3)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P08 compound treatment 0.438 0.44864 1.4011 -0.278 -0.2631 -0.8814 -0.125 -0.12845 -0.4586 0.0352 0.0205 3211246 TimTec1_007378 Cc1nc(N)nc(C)c1Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P09 compound treatment -0.16 -0.14936 -0.4664 -0.083 -0.068096 -0.2281 -0.056 -0.05945 -0.2123 -0.5236 -0.9334 3087248 TimTec1_007379 COC(=O)Cn1nc(c2CCCCc21)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P10 compound treatment 0.5 0.51064 1.5947 0.2 0.2149 0.72 0.313 0.30955 1.1053 1.9745 0.9541 3211247 TimTec1_007380 COC(=O)c1ccc(CN2CCN(Cc3ccc(o3)C(=O)OC)CC2)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P11 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.2526 0.4648 1443632 TimTec1_007381 Fc1ccc(OCC(=O)Nc2ccc(cc2)n3cnnn3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P12 compound treatment -0.333 -0.32236 -1.0067 -0.471 -0.4561 -1.5281 -0.333 -0.33645 -1.2013 -2.157 -0.9854 1599989 TimTec1_007382 COc1cc(cc(OC)c1OC)c2cc(C#N)on2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P13 compound treatment 0.667 0.67764 2.1162 -0.167 -0.1521 -0.5096 0.333 0.32955 1.1767 1.6069 0.6494 1535300 TimTec1_007383 CC1(O)N(CCc2cccc3ccccc23)C(=O)c4ccccc41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P14 compound treatment 1.143 1.1536 3.3719 -0.15 -0.1351 -0.4526 -0.263 -0.26645 -0.9514 1.1362 0.3216 1782858 TimTec1_007384 CCC(C)(Nc1n[nH]c(=O)[nH]c1=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P15 compound treatment 0.533 0.54364 1.6977 0.353 0.3679 1.2326 0.286 0.28255 1.0089 2.2743 0.9769 1583688 TimTec1_007385 OC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P16 compound treatment 0.563 0.57364 1.7914 0.6 0.6149 2.0601 0.438 0.43455 1.5516 3.1195 0.9934 1183239 TimTec1_007386 CC(C)c1nc2ccccc2n1CC(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P17 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.5728 -0.921 3211371 TimTec1_007387 O=C(CC1CC2CCC1C2)N(C(C(=O)NC3CCCCC3)c4cccs4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P18 compound treatment -0.333 -0.32236 -1.0067 -0.211 -0.1961 -0.657 -0.187 -0.19045 -0.68 -1.3531 -0.9797 1248349 TimTec1_007388 OC(=O)C1CCCN1C(=O)c2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P19 compound treatment -0.235 -0.22436 -0.7007 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.7488 -0.8823 1705108 TimTec1_007389 CC(C)Oc1ccc(cc1)C(CC(=O)N)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P20 compound treatment -0.333 -0.32236 -1.0067 -0.222 -0.2071 -0.6938 -0.133 -0.13645 -0.4872 -1.2631 -0.9597 1182227 TimTec1_007390 Clc1cccc(NCCC(=O)c2ccco2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P21 compound treatment 0.2 0.21064 0.6578 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.088 -0.0972 3211372 TimTec1_007391 CC1=CCC(C(C1)C(=O)NC2CCCCC2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P22 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.7121 0.7318 1251182 TimTec1_007392 COCC(C)NCc1cccc(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P23 mock treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.282 0.5681 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2083 P24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A01 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 -0.214 -0.21745 -0.7764 -0.6981 -0.7704 3211373 TimTec1_007393 CC(C)C(=O)N1CCN(CC1)c2ccccc2N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A02 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.4524 0.8289 1229675 TimTec1_007394 COc1ccccc1CC(=O)Nc2nncs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A03 compound treatment 0.357 0.36764 1.1481 0.077 0.091904 0.3079 0.154 0.15055 0.5375 1.151 0.8823 3087249 TimTec1_007395 COc1cc2[nH]c(NC(=O)c3ccc(Cl)cc3)nc(=O)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A04 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.3388 0.5975 1648941 TimTec1_007396 CC(=O)Nc1ccccc1C(=O)N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A05 compound treatment 0.133 0.14364 0.4486 -0.077 -0.062096 -0.208 0.214 0.21055 0.7518 0.5729 0.6367 3087250 TimTec1_007397 CN1CCC(CC1)OC(=O)c2cc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A06 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.286 -0.28945 -1.0335 -0.6695 -0.6379 3211374 TimTec1_007398 CCOc1ccc(cc1)C(=O)OCC(=O)N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A07 compound treatment 0.133 0.14364 0.4486 0.429 0.4439 1.4872 0.133 0.12955 0.4626 1.3847 0.8543 1229195 TimTec1_007399 OC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A08 compound treatment -0.133 -0.12236 -0.3821 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 -0.05 -0.1018 3087251 TimTec1_007400 CCc1ccc(OCC(=O)N2CCc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A09 compound treatment -0.176 -0.16536 -0.5164 -0.214 -0.1991 -0.667 -0.214 -0.21745 -0.7764 -1.1315 -0.9869 3211375 TimTec1_007401 CCNc1oc(COc2ccc(OC)cc2)nc1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A10 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.7496 0.8191 3087252 TimTec1_007402 COCc1[nH]nc2OC(=C(C#N)C3(C(=O)Nc4ccccc43)c12)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A11 compound treatment -0.333 -0.32236 -1.0067 -0.235 -0.2201 -0.7374 -0.214 -0.21745 -0.7764 -1.4552 -0.9901 3211376 TimTec1_007403 C=CCOc1ccccc1CNc2nc[nH]n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A12 compound treatment -0.2 -0.18936 -0.5914 -0.312 -0.2971 -0.9954 -0.333 -0.33645 -1.2013 -1.6097 -0.9648 3211377 TimTec1_007404 CN(C)c1oc(nc1C#N)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A13 compound treatment -0.429 -0.41836 -1.3065 -0.154 -0.1391 -0.466 -0.308 -0.31145 -1.112 -1.6654 -0.9367 3087253 TimTec1_007405 COc1cc(OC)cc(OCC(O)Cn2ccnc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A14 compound treatment 0.333 0.34364 1.0731 0.286 0.3009 1.0081 0.133 0.12955 0.4626 1.4687 0.9516 3211378 TimTec1_007406 CC(Oc1ccccc1F)C(=O)NCc2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A15 compound treatment -0.333 -0.32236 -1.0067 -0.308 -0.2931 -0.982 -0.077 -0.08045 -0.2872 -1.314 -0.9155 3551464 TimTec1_007407 OC12CCCCC2C(NCC1)c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A16 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0153 0.0422 1438511 TimTec1_007408 COc1cc(cc(OC)c1OC)C(=O)N2CCN(CC2)C(=O)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A17 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.2842 0.9553 3211379 TimTec1_007409 CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A18 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.9361 0.7905 3211380 TimTec1_007410 COc1cccc(NC(=O)Cn2c(nc3ccccc23)c4cncs4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A19 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.7331 0.9569 3087254 TimTec1_007411 COC(=O)c1cn(CC(=O)NCc2ccc3OCOc3c2)c4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A20 compound treatment 0.286 0.29664 0.9264 0.308 0.3229 1.0818 0.077 0.07355 0.2626 1.3111 0.9053 3211381 TimTec1_007412 Cc1ccccc1C(=O)Nc2c(C)nc(O)nc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A21 compound treatment 0.118 0.12864 0.4017 0.2 0.2149 0.72 0.267 0.26355 0.941 1.1909 0.9519 3087255 TimTec1_007413 Cc1sc2ncnc(N3CCN(CCO)CC3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A22 compound treatment 0.286 0.29664 0.9264 -0.071 -0.056096 -0.1879 0.077 0.07355 0.2626 0.578 0.5891 1416150 TimTec1_007414 COc1cc(cc(OC)c1OC)C(=O)Oc2ccc(Cl)c3cccnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A23 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.286 0.28255 1.0089 0.8723 0.7838 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 A24 mock treatment 0.067 0.077639 0.2425 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 0.0633 0.134 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B01 compound treatment -0.062 -0.051361 -0.1604 -0.02 -0.0050955 -0.0171 -0.143 -0.14645 -0.5229 -0.4044 -0.7389 1286008 TimTec1_007415 Cc1nc(C)c(s1)c2csc(Nc3cccc(C)c3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B02 compound treatment 0.6 0.61064 1.907 0.5 0.5149 1.7251 0.467 0.46355 1.6551 3.0525 0.9982 3211382 TimTec1_007416 Clc1ccc(cc1)C2SC(=O)NC3=C2C(=O)c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B03 compound treatment 0.278 0.28864 0.9014 -0.04 -0.025096 -0.0841 0.188 0.18455 0.6589 0.8523 0.7612 1624823 TimTec1_007417 CN1CCN(Cc2ccc(O)c3ncccc23)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B04 compound treatment 0.471 0.48164 1.5041 0.118 0.1329 0.4453 0.063 0.05955 0.2126 1.2482 0.7885 1292705 TimTec1_007418 COc1ccc(CC(=O)Nc2cc(C)on2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B05 compound treatment -0.667 -0.65636 -2.0497 -0.733 -0.7181 -2.4058 -0.5 -0.50345 -1.7976 -3.6103 -0.9929 3087256 TimTec1_007419 Cc1occc1C(=O)Nc2ccc(OCc3ccccc3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B06 compound treatment 0.333 0.34364 1.0731 0.6 0.6149 2.0601 0.5 0.49655 1.773 2.8326 0.9693 1651373 TimTec1_007420 COc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B07 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.154 -0.15745 -0.5622 -0.1276 -0.1988 3211383 TimTec1_007421 CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B08 compound treatment 0.2 0.21064 0.6578 -0.095 -0.080096 -0.2683 0.071 0.06755 0.2412 0.3641 0.4853 3087257 TimTec1_007422 CCC(=O)Nc1nc2ccc(C)cc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B09 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.2639 0.4479 3211384 TimTec1_007423 CCOc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B10 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.534 0.965 3087258 TimTec1_007424 CN(C1CCCCC1)c2c[nH]c(=O)[nH]c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B11 compound treatment 0.412 0.42264 1.3199 0.471 0.4859 1.6279 0.188 0.18455 0.6589 2.0823 0.9479 3211385 TimTec1_007425 O=C(Cc1ccccc1)NCCN2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B12 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.5263 0.9568 1417865 TimTec1_007426 CC(C)C(=O)Nc1scc(c1C(=O)O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B13 compound treatment 1.667 1.6776 3.9792 1.154 1.1689 3.6473 0.0 -0.0034497 -0.0123 4.396 0.8144 1861875 TimTec1_007427 O=C(Nc1ccccc1N2CCCC2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B14 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.125 -0.12845 -0.4586 -0.4934 -0.7844 3087259 TimTec1_007428 C=CCn1c(nc2ccccc12)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B15 compound treatment -0.333 -0.32236 -1.0067 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -1.0749 -0.7935 3211460 TimTec1_007429 CC(C)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B16 compound treatment -0.312 -0.30136 -0.9411 -0.267 -0.2521 -0.8446 -0.375 -0.37845 -1.3513 -1.8111 -0.9786 3211461 TimTec1_007430 C(Oc1cccc2ccccc12)c3nc(no3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B17 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.357 0.35355 1.2624 1.5297 0.9549 3087260 TimTec1_007431 CCN(C(=O)Cn1cc(C(=O)C2CC2)c3ccccc13)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B18 compound treatment 0.467 0.47764 1.4916 0.357 0.3719 1.246 0.214 0.21055 0.7518 2.0146 0.9668 1228419 TimTec1_007432 COc1ccccc1Nc2nc(c3ccccc3)c4cc(Cl)ccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B19 compound treatment 0.143 0.15364 0.4798 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5747 0.953 1437567 TimTec1_007433 CC(C)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B20 compound treatment -0.2 -0.18936 -0.5914 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.1968 0.1766 3211462 TimTec1_007434 CC1=C(C)CC(C(C1)C(=O)O)C(=O)Nc2cccc(C)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B21 compound treatment 0.467 0.47764 1.4916 0.333 0.3479 1.1656 0.429 0.42555 1.5194 2.4114 0.9934 3211463 TimTec1_007435 Cc1nc(NC2=NCCC(=O)N2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B22 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.1774 0.3372 1158692 TimTec1_007436 CC(C)NC(=O)c1ccc2ccccc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B23 mock treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.3639 0.5961 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 B24 mock treatment 0.063 0.073639 0.23 0.222 0.2369 0.7937 -0.125 -0.12845 -0.4586 0.3262 0.3452 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C01 compound treatment 0.176 0.18664 0.5829 0.176 0.1909 0.6396 0.2 0.19655 0.7018 1.111 0.9971 3211464 TimTec1_007437 COc1ccc(cc1)c2nc(O)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C02 compound treatment 0.176 0.18664 0.5829 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4878 0.7571 1154391 TimTec1_007438 CCOc1ccccc1C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C03 compound treatment 0.125 0.13564 0.4236 0.438 0.4529 1.5174 0.333 0.32955 1.1767 1.8 0.9154 3211465 TimTec1_007439 Cc1ccc2nc(Nc3nccc(C)n3)nc(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C04 compound treatment 0.529 0.53964 1.6852 0.625 0.6399 2.1439 0.0 -0.0034497 -0.0123 2.2036 0.8081 3087261 TimTec1_007440 Cc1nc2ccccc2c(=O)n1c3nc4ccccc4n3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C05 compound treatment 0.125 0.13564 0.4236 -0.032 -0.017096 -0.0573 0.8 0.79655 2.8441 1.8535 0.6445 3211466 TimTec1_007441 CN1CCC(CC1)OC(=O)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C06 compound treatment 0.176 0.18664 0.5829 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.7536 0.9444 3211467 TimTec1_007442 COCc1nnc(NC(=O)Cc2ccccc2)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C07 compound treatment 0.688 0.69864 2.1818 0.688 0.7029 2.3549 0.083 0.07955 0.284 2.7833 0.8636 3211468 TimTec1_007443 OC(=O)C1CCCCC1C(=O)Nc2ccc(cc2)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C08 compound treatment 0.333 0.34364 1.0731 0.267 0.2819 0.9445 0.154 0.15055 0.5375 1.4752 0.9659 3087262 TimTec1_007444 Cc1cccc(C)c1OCC(=O)N2CCc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C09 compound treatment 0.4 0.41064 1.2824 0.467 0.4819 1.6145 0.333 0.32955 1.1767 2.3519 0.9907 1195541 TimTec1_007445 CCN(CC)CCCN1C(C(=C(O)C1=O)C(=O)c2cc(C)ccc2C)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C10 compound treatment 0.143 0.15364 0.4798 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.9683 0.984 1658976 TimTec1_007446 OC(=O)C1CCCCC1C(=O)Nc2cccc(F)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C11 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3211469 TimTec1_007447 COC(=O)c1cn(CC(=O)N2CCCCC2C)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C12 compound treatment 0.063 0.073639 0.23 0.222 0.2369 0.7937 0.313 0.30955 1.1053 1.2291 0.8907 1699768 TimTec1_007448 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2Cl)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C13 compound treatment 0.2 0.21064 0.6578 0.231 0.2459 0.8239 0.071 0.06755 0.2412 0.9947 0.9197 3211470 TimTec1_007449 CCc1cccc2c(C#N)cn(CC(=O)NC3CCCC3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C14 compound treatment 0.0 0.010639 0.0332 0.667 0.6819 2.2846 0.2 0.19655 0.7018 1.7434 0.7294 3087263 TimTec1_007450 Cc1ccc(C)c(c1)C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C15 compound treatment 0.125 0.13564 0.4236 0.353 0.3679 1.2326 0.267 0.26355 0.941 1.4995 0.9328 3087311 TimTec1_007451 COc1ccccc1N2CCN(CC2)C(=O)CC(C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C16 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.333 0.32955 1.1767 1.3038 0.9201 1347933 TimTec1_007452 Clc1cccc(CN2CCN(Cc3ccco3)CC2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C17 compound treatment 0.294 0.30464 0.9514 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.8452 0.7981 3087312 TimTec1_007453 CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCn2ccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C18 compound treatment 0.235 0.24564 0.7671 -0.187 -0.1721 -0.5766 0.063 0.05955 0.2126 0.2328 0.2368 3087313 TimTec1_007454 Cc1ccccc1Cn2c(nc3ccccc23)c4cncs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C19 compound treatment 0.438 0.44864 1.4011 0.25 0.2649 0.8875 0.214 0.21055 0.7518 1.7553 0.964 3087314 TimTec1_007455 Nc1[nH]c(SCC(=O)N2CCCC2)nc(=O)c1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C20 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 -0.0512 -0.0725 3087315 TimTec1_007456 FC(F)(F)c1nc2cc3[nH]c(=O)[nH]c3cc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C21 compound treatment 0.533 0.54364 1.6977 0.533 0.5479 1.8356 0.267 0.26355 0.941 2.5833 0.9669 3087316 TimTec1_007457 CCc1cc2c(NCC3CCCO3)nc(C)nc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C22 compound treatment -0.071 -0.060361 -0.1885 -0.133 -0.1181 -0.3957 -0.429 -0.43245 -1.5441 -1.2287 -0.7655 3087317 TimTec1_007458 Cc1ccc(C)c(OCCCN2CCNCC2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C23 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.125 0.12155 0.434 0.0568 0.0995 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 C24 mock treatment -0.062 -0.051361 -0.1604 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.0493 -0.1645 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D01 compound treatment 0.357 0.36764 1.1481 0.6 0.6149 2.0601 -0.053 -0.05645 -0.2016 1.7359 0.7334 3211471 TimTec1_007459 COC(=O)C1=C(C)OC(=C(C#N)C1c2ccc(cc2)C(=O)OC)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D02 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.0439 -0.1135 3087318 TimTec1_007460 Cc1ccnc(Nc2nc3ccccc3s2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D03 compound treatment 0.172 0.18264 0.5704 0.053 0.067904 0.2275 -0.25 -0.25345 -0.905 -0.0618 -0.0565 3211472 TimTec1_007461 Cc1cccn2cc(CNc3nc4ccccc4s3)nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D04 compound treatment 0.278 0.28864 0.9014 0.0 0.014904 0.0499 0.824 0.82055 2.9298 2.2408 0.7309 3211473 TimTec1_007462 OCc1nc2ccccc2n1C/C=C/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D05 compound treatment 0.056 0.066639 0.2081 0.35 0.3649 1.2225 0.235 0.23155 0.8268 1.3033 0.8744 3087319 TimTec1_007463 COC(=O)c1cn(C(=O)COc2ccccc2Cl)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D06 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.0546 -0.1304 3211474 TimTec1_007464 COC(=O)CNc1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D07 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.188 0.18455 0.6589 0.9943 0.9832 3087320 TimTec1_007465 Cc1cc(C)c(C)c(OCC(=O)NCC2CCCO2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D08 compound treatment -0.059 -0.048361 -0.151 0.471 0.4859 1.6279 0.313 0.30955 1.1053 1.4908 0.7554 1236869 TimTec1_007466 CC(C)N1CC(CC1=O)C(=O)Nc2ccc(Cl)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D09 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.1787 0.3859 3087321 TimTec1_007467 C1Oc2ccc(cc2O1)c3nc(no3)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.5913 0.6271 1259602 TimTec1_007468 CCCn1c(nc2ccccc12)C(=O)c3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D11 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.5268 0.8461 3211475 TimTec1_007469 Cc1ccccc1OCC(=O)Nc2ncccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D12 compound treatment 0.4 0.41064 1.2824 0.5 0.5149 1.7251 0.125 0.12155 0.434 1.9869 0.9061 1684343 TimTec1_007470 O=c1n(cnc2scc(c3cccs3)c12)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D13 compound treatment -0.2 -0.18936 -0.5914 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.0672 0.0721 1861864 TimTec1_007471 CCC(=O)Nc1ccccc1N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D14 compound treatment -0.125 -0.11436 -0.3571 0.389 0.4039 1.3532 0.0 -0.0034497 -0.0123 0.568 0.4058 3087322 TimTec1_007472 CC(C)C(=O)NCCc1nc2ccccc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D15 compound treatment -0.172 -0.16136 -0.5039 0.0 0.014904 0.0499 -0.312 -0.31545 -1.1263 -0.9124 -0.7388 3211476 TimTec1_007473 COc1cc(ccc1OCC(=O)N)C2NC(=O)NC(=C2C(=O)NCc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D16 compound treatment -0.316 -0.30536 -0.9536 0.556 0.5709 1.9127 0.125 0.12155 0.434 0.8043 0.3688 3087323 TimTec1_007474 Cc1cc(=O)[nH]c(n1)N2CCN(Cc3ccccc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D17 compound treatment 0.056 0.066639 0.2081 0.158 0.1729 0.5793 -0.235 -0.23845 -0.8514 -0.037 -0.0352 3211477 TimTec1_007475 COc1ccc(OCC(=O)Nc2ccccc2C(=O)N3CCOCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D18 compound treatment 0.467 0.47764 1.4916 0.0 0.014904 0.0499 0.067 0.06355 0.2269 1.021 0.6764 1603028 TimTec1_007476 Brc1ccc2nc(nc(c3ccccc3)c2c1)N4CCN(CC4)C(=O)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D19 compound treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 0.071 0.06755 0.2412 0.3037 0.5718 1256546 TimTec1_007477 CCOC(=O)c1sc(NC=O)c(C(=O)OCC)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D20 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.2691 0.6026 1296988 TimTec1_007478 Clc1ccc(cc1Cl)C(=O)COC(=O)CCn2nnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D21 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2691 0.7917 3087324 TimTec1_007479 COCc1cc(O)nc(Nc2nc3ccccc3s2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D22 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1868 0.4014 3211478 TimTec1_007480 CC(C)C(=O)Nc1cnc2ccccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 D24 mock treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0411 0.1176 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E01 compound treatment -0.08 -0.069361 -0.2166 -0.357 -0.3421 -1.1461 -0.2 -0.20345 -0.7264 -1.2062 -0.8778 3087325 TimTec1_007481 Cc1cc(C)nc(NC(=N)N2N=CCC2c3ccccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E02 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.429 0.5629 3211479 TimTec1_007482 CCC(CC)c1nnc(NC(=O)c2c(OC)cccc2OC)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E03 compound treatment 0.143 0.15364 0.4798 0.154 0.1689 0.5659 0.154 0.15055 0.5375 0.9141 0.9977 3211480 TimTec1_007483 C(CN1CNC(=NC1)Nc2nc3ccccc3s2)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E04 compound treatment 0.056 0.066639 0.2081 0.071 0.085904 0.2878 0.077 0.07355 0.2626 0.4379 0.9915 1489932 TimTec1_007484 CC1(C)Cc2c(C#N)c(NC(=O)c3ccccc3)sc2C(C)(C)N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E05 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.231 0.9768 1191967 TimTec1_007485 CCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E06 compound treatment 0.625 0.63564 1.985 0.375 0.3899 1.3063 0.333 0.32955 1.1767 2.5796 0.9728 3087326 TimTec1_007486 COc1cccc(=O)c2c(C)n(C)c(C)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E07 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3541 -0.6804 3211481 TimTec1_007487 COc1ccc(cc1)C(=O)OCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E08 compound treatment 0.267 0.27764 0.867 0.154 0.1689 0.5659 0.308 0.30455 1.0874 1.4551 0.9691 3087327 TimTec1_007488 CCC(CC)C(=O)N1CCN(CC1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E09 compound treatment 0.133 0.14364 0.4486 0.429 0.4439 1.4872 0.571 0.56755 2.0265 2.2876 0.8959 3211554 TimTec1_007489 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(C2c3cccc(OCC=C)c3)c4nnc(C)s4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E10 compound treatment 0.286 0.29664 0.9264 0.714 0.7289 2.442 -0.071 -0.07445 -0.2658 1.7913 0.6823 3087328 TimTec1_007490 CCN(CC)Cc1cc(oc1C(=O)O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 3211555 TimTec1_007491 Cc1ccc(OCCCn2c(=O)oc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E12 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.5314 0.7666 1870617 TimTec1_007492 Cc1nc(NC(=O)c2sc3ccccc3c2Cl)sc1C(=O)OCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E13 compound treatment -0.294 -0.28336 -0.8849 -0.286 -0.2711 -0.9082 -0.067 -0.07045 -0.2515 -1.1805 -0.9132 3087329 TimTec1_007493 COC(=O)c1cn(CCCOc2ccccc2OC)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E14 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 0.0383 0.1197 1875124 TimTec1_007494 COc1ccc(CNC(=O)c2oc3ccccc3c2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E15 compound treatment 0.2 0.21064 0.6578 0.154 0.1689 0.5659 -0.077 -0.08045 -0.2872 0.5406 0.5915 3087330 TimTec1_007495 CCOCC(=O)N1CCN(CC1)c2cccc(C)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E16 compound treatment 0.368 0.37864 1.1824 0.385 0.3999 1.3398 0.357 0.35355 1.2624 2.185 0.9987 1718923 TimTec1_007496 C(N1CCN(CC1)C2CCCCCC2)c3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E17 compound treatment -0.267 -0.25636 -0.8006 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.7171 -0.7894 1863832 TimTec1_007497 CC(C)(C)NCc1ccccc1OCc2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E18 compound treatment -0.667 -0.65636 -2.0497 -0.429 -0.4141 -1.3873 -0.333 -0.33645 -1.2013 -2.678 -0.9734 3211556 TimTec1_007498 S(C(c1ccccc1)c2ccccc2)c3nc[nH]n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E19 compound treatment -0.071 -0.060361 -0.1885 0.143 0.1579 0.529 0.2 0.19655 0.7018 0.6018 0.6695 3211557 TimTec1_007499 COC(=O)c1cn(CC(=O)NCc2ccco2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E20 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.1898 0.6125 3087331 TimTec1_007500 C(NC(c1ccccc1)c2ccccc2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E21 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0665 0.2195 3087332 TimTec1_007501 C1CCC(C1)Nc2ncnc3sc4CCCc4c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E22 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 -0.154 -0.15745 -0.5622 0.0213 0.0267 1600198 TimTec1_007502 Clc1cc(NCc2ccc3OCOc3c2)ccc1N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 E24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F01 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2005 -0.8446 3211558 TimTec1_007503 CN(C)C(=O)C1=C(C)NC(=O)NC1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F02 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2771 0.8992 3087333 TimTec1_007504 Cc1cc(C)nc(NC2=NC(=O)CC(N2c3cccc(Cl)c3)C(=O)O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F03 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 -0.2305 -0.2976 1348377 TimTec1_007505 Cc1cc(C)c(C#N)c(SCC(O)COc2ccc(Cl)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F04 compound treatment -0.5 -0.48936 -1.5282 -0.333 -0.3181 -1.0657 0.0 -0.0034497 -0.0123 -1.5047 -0.8076 3087334 TimTec1_007506 CC(=C)Cn1c(Cc2ccccc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F05 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5404 0.859 1458633 TimTec1_007507 Clc1ccc(CC(=O)N2CCN(CC2)C=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F06 compound treatment 0.733 0.74364 2.3223 0.5 0.5149 1.7251 0.6 0.59655 2.13 3.5665 0.9928 3211559 TimTec1_007508 C=CCNC(=O)C1CN(C(=O)C1)c2ccc(OCC(=O)N3CCCC3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F07 compound treatment 0.286 0.29664 0.9264 0.214 0.2289 0.7669 0.071 0.06755 0.2412 1.1169 0.9106 3087335 TimTec1_007509 CC(C)N(C(C)C)C(=O)Cc1cccs1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F08 compound treatment 0.2 0.21064 0.6578 0.059 0.073904 0.2476 0.214 0.21055 0.7518 0.9568 0.9297 1336201 TimTec1_007510 Oc1c(CN2CCCC2)c(=O)oc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F09 compound treatment 0.4 0.41064 1.2824 0.2 0.2149 0.72 0.333 0.32955 1.1767 1.8354 0.9745 3211560 TimTec1_007511 Cc1cc(C)c2c(n1)sc3c4OC(=C(C#N)C(c5cccc(Cl)c5)c4c(=O)[nH]c32)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F10 compound treatment 0.333 0.34364 1.0731 0.267 0.2819 0.9445 0.267 0.26355 0.941 1.7082 0.9981 3087336 TimTec1_007512 CCC(=O)Nc1ccc2n(cnc2c1)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F11 compound treatment 0.267 0.27764 0.867 0.563 0.5779 1.9361 0.235 0.23155 0.8268 2.0957 0.9205 3087337 TimTec1_007513 Fc1ccc(OCC(=O)NCCN2CCOCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F12 compound treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.2991 -0.7851 1313563 TimTec1_007514 CC(C)(C)C(=O)Nc1scc(c2cccs2)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F13 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4917 0.6028 1443986 TimTec1_007515 CCC(=O)Nc1nc2ccc(OC)cc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F14 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0664 0.2015 1708556 TimTec1_007516 OC(=O)CC1(O)C(=O)N(Cc2ccccc2)c3ccccc31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F15 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1463 0.3236 3211561 TimTec1_007517 CCc1ccc(NC2OC(=O)c3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F16 compound treatment 0.4 0.41064 1.2824 0.429 0.4439 1.4872 0.0 -0.0034497 -0.0123 1.5919 0.8106 1594430 TimTec1_007518 COc1ccc(OCC(=O)N2CCN(CC2)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F17 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.2 0.19655 0.7018 0.9807 0.9211 3211562 TimTec1_007519 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F18 compound treatment -0.125 -0.11436 -0.3571 0.643 0.6579 2.2042 0.267 0.26355 0.941 1.6097 0.6643 1461764 TimTec1_007520 Brc1ccc2nc(Nc3ccc(cc3)C(=O)N4CCOCC4)nc(c5ccccc5)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F19 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.0853 0.1533 3087338 TimTec1_007521 CC(C)(C)c1ccc(cc1)C(=O)n2cnnc2N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F20 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.267 0.26355 0.941 1.33 0.9693 1738860 TimTec1_007522 Clc1ccc(cc1)C(=O)COC(=O)c2cnccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F21 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.133 0.12955 0.4626 1.0625 0.9844 3211563 TimTec1_007523 CCN(C(=O)c1ccc(Cl)cc1Cl)c2nnc(s2)c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F22 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.1377 0.3089 1155556 TimTec1_007524 CC(C)C(=O)Nc1ccc2OCCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F23 mock treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.2928 0.4191 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 F24 mock treatment 0.235 0.24564 0.7671 0.188 0.2029 0.6798 -0.067 -0.07045 -0.2515 0.6901 0.6539 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G01 compound treatment -0.143 -0.13236 -0.4134 -0.214 -0.1991 -0.667 -0.133 -0.13645 -0.4872 -0.905 -0.9798 3211564 TimTec1_007525 O=C(NC1=NC2CCCCC2N1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G02 compound treatment 0.375 0.38564 1.2043 0.467 0.4819 1.6145 0.0 -0.0034497 -0.0123 1.6203 0.8044 3211565 TimTec1_007526 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2nncs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G03 compound treatment 0.875 0.88564 2.7658 0.765 0.7799 2.6129 0.438 0.43455 1.5516 4.0012 0.9738 3087339 TimTec1_007527 COC(=O)CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G04 compound treatment 0.059 0.069639 0.2175 0.176 0.1909 0.6396 0.133 0.12955 0.4626 0.7619 0.9306 1183771 TimTec1_007528 Cc1ccc(OCC(=O)Nc2sc3c(CC(C)(C)NC3(C)C)c2C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G05 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.0575 -0.1412 3211566 TimTec1_007529 CC1CCCC(C1)NCCNC(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G06 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1282 0.2588 1176872 TimTec1_007530 O=C(Nc1ncnc2sc3CCCCCc3c12)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G07 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3211567 TimTec1_007531 Cc1nn(C2CCCC2)c3[nH]c(=O)cc(C)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G08 compound treatment 0.063 0.073639 0.23 0.25 0.2649 0.8875 0.143 0.13955 0.4983 0.9329 0.894 1382217 TimTec1_007532 Nc1ccc2n(CCO)c(CO)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G09 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.1818 -0.3707 1564264 TimTec1_007533 Cc1oc(cc1COc2ccc(C)cc2)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G10 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.2252 -0.7077 3211568 TimTec1_007534 Clc1ccc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G11 compound treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 -0.0705 -0.1112 3087380 TimTec1_007535 CC(C)C(=O)Nc1ncc(Cc2ccccc2Cl)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G12 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.518 0.9574 3087381 TimTec1_007536 CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G13 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.2567 0.3078 3087382 TimTec1_007537 OC(=O)C1C(C2CC1C=C2)C(=O)NCCc3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G14 compound treatment -0.118 -0.10736 -0.3353 0.4 0.4149 1.3901 0.2 0.19655 0.7018 1.0142 0.6367 3087383 TimTec1_007538 O=C(Nc1sc2CCCc2c1C(=O)NCc3ccco3)C4COc5ccccc5O4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G15 compound treatment 0.125 0.13564 0.4236 0.211 0.2259 0.7568 0.125 0.12155 0.434 0.9321 0.9611 3087384 TimTec1_007539 C1CCC(CC1)c2noc(n2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G16 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 3087385 TimTec1_007540 C1CCC(C1)N2CCN(CC2)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G17 compound treatment 0.353 0.36364 1.1356 0.235 0.2499 0.8373 0.125 0.12155 0.434 1.3896 0.9414 1235567 TimTec1_007541 CCOc1cccc(CN(C(=O)C)c2ccc3[nH]c(=O)[nH]c3c2)c1OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G18 compound treatment -0.176 -0.16536 -0.5164 -0.353 -0.3381 -1.1327 -0.267 -0.27045 -0.9657 -1.5096 -0.9582 3087386 TimTec1_007542 CC(C)(C)c1nc2C(C(=C(N)Oc2o1)C#N)c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G19 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.2 0.19655 0.7018 0.9304 0.927 3211569 TimTec1_007543 CC(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G20 compound treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.538 -0.8116 3087387 TimTec1_007544 CC(NCc1sccc1C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G21 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 3211570 TimTec1_007545 CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G22 compound treatment -0.214 -0.20336 -0.6351 0.071 0.085904 0.2878 0.071 0.06755 0.2412 -0.0612 -0.083 3087388 TimTec1_007546 Cn1nnc(n1)C(O)CNCc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G23 mock treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.4308 0.5967 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 G24 mock treatment -0.176 -0.16536 -0.5164 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.1939 0.2283 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H01 compound treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 -0.25 -0.25345 -0.905 -1.0698 -0.8839 1275919 TimTec1_007547 COc1ccc(CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H02 compound treatment -0.062 -0.051361 -0.1604 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.1438 0.3186 3087389 TimTec1_007548 c1cncc(c1)c2nnc(nn2)c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H03 compound treatment -0.05 -0.039361 -0.1229 1.55 1.5649 4.156 0.625 0.62155 2.2193 3.6098 0.7659 1489991 TimTec1_007549 C(NC1CCN(Cc2ccccc2)CC1)C3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H04 compound treatment 0.389 0.39964 1.248 0.176 0.1909 0.6396 -0.312 -0.31545 -1.1263 0.4395 0.2444 3087390 TimTec1_007550 Cc1cc2ncn(CCOc3ccccc3)c2cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H05 compound treatment -0.056 -0.045361 -0.1417 0.105 0.1199 0.4017 -0.067 -0.07045 -0.2515 0.0049 0.0099 1235475 TimTec1_007551 Cc1ccc(OCC(=O)N2CCCCC2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H06 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.1873 -0.5396 3087391 TimTec1_007552 COc1ccc(Cn2c(C)ccc2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H07 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.4127 -0.8304 3211655 TimTec1_007553 O=C(CCC1CCCCC1)NCCCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H08 compound treatment 0.313 0.32364 1.0107 0.412 0.4269 1.4303 0.188 0.18455 0.6589 1.7897 0.9565 1250277 TimTec1_007554 CSc1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H09 compound treatment 0.056 0.066639 0.2081 0.063 0.077904 0.261 0.125 0.12155 0.434 0.5214 0.9523 3087392 TimTec1_007555 NC(=O)Cn1c(=O)n(CC(=O)N)c2ccccc2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H10 compound treatment 0.063 0.073639 0.23 -0.25 -0.2351 -0.7876 0.063 0.05955 0.2126 -0.1992 -0.235 1733719 TimTec1_007556 CN(C(=O)CCN1C(=O)C(C)(C)Nc2ccccc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H11 compound treatment -0.062 -0.051361 -0.1604 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.4326 -0.7227 3087393 TimTec1_007557 Nc1nc2ccc(cc2s1)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H12 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.3047 0.5815 1201207 TimTec1_007558 Cc1ccc(cc1C)c2csc(n2)c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H13 compound treatment 0.313 0.32364 1.0107 -0.118 -0.1031 -0.3454 0.222 0.21855 0.7803 0.8346 0.631 1304451 TimTec1_007559 CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H14 compound treatment 0.063 0.073639 0.23 0.588 0.6029 2.0199 -0.187 -0.19045 -0.68 0.9064 0.4228 3211656 TimTec1_007560 CCOc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H15 compound treatment 0.111 0.12164 0.3799 0.474 0.4889 1.638 -0.056 -0.05945 -0.2123 1.0424 0.6151 3211657 TimTec1_007561 CC(Sc1ccc(C)cc1)C(=O)NCc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H16 compound treatment 0.0 0.010639 0.0332 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.244 0.605 3087394 TimTec1_007562 Clc1cccc(c1)c2nc(no2)c3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H17 compound treatment 0.316 0.32664 1.0201 0.286 0.3009 1.0081 0.118 0.11455 0.409 1.4071 0.9435 3211658 TimTec1_007563 CCC(=O)N1CCN(CC1)c2ccc(NCc3ccccc3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H18 compound treatment -0.312 -0.30136 -0.9411 -0.278 -0.2631 -0.8814 -0.067 -0.07045 -0.2515 -1.1975 -0.9115 1531690 TimTec1_007564 O=C1NCCCc2nc(Oc3ccccc3)sc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H19 compound treatment 0.118 0.12864 0.4017 0.222 0.2369 0.7937 0.063 0.05955 0.2126 0.8129 0.8888 3211659 TimTec1_007565 O=C(NCCc1ccccc1)c2cnc3ccccn3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H20 compound treatment 0.25 0.26064 0.8139 0.353 0.3679 1.2326 0.2 0.19655 0.7018 1.5867 0.9703 3087395 TimTec1_007566 CC(=O)Nc1ccc(Oc2ccc(cc2)c3noc(C)n3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H21 compound treatment 0.118 0.12864 0.4017 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.2636 0.5479 3211660 TimTec1_007567 CC1=CC(C)(C)N(C(=O)CSc2ccccn2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H22 compound treatment 0.5 0.51064 1.5947 0.188 0.2029 0.6798 0.375 0.37155 1.3266 2.0791 0.9524 1143596 TimTec1_007568 Cc1cc(NCc2cccnc2)c3ccc(Cl)cc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H23 mock treatment -0.062 -0.051361 -0.1604 -0.044 -0.029096 -0.0975 0.133 0.12955 0.4626 0.1182 0.2367 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 H24 mock treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 0.1485 0.3545 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I01 compound treatment -0.143 -0.13236 -0.4134 -0.167 -0.1521 -0.5096 -0.077 -0.08045 -0.2872 -0.6987 -0.9755 3211661 TimTec1_007569 Cc1[nH]c2ccccc2c1C(=O)CSc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I02 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.7513 0.7232 3087396 TimTec1_007570 CCCC(=O)Nc1nnc(s1)c2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I03 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.214 0.21055 0.7518 1.0825 0.8255 3211662 TimTec1_007571 Fc1ccc(NC(=O)C2CC(=O)N3CCN=C3S2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I04 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.518 0.782 1690088 TimTec1_007572 Cc1nc(=O)c(c(C)n1Cc2ccco2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I05 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.7703 -0.9915 3087397 TimTec1_007573 Cc1cc2nc3CCCCc3c(n2n1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I06 compound treatment -0.071 -0.060361 -0.1885 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0502 0.1459 3211663 TimTec1_007574 O=C(Nc1ncnc2sc3CCCc3c12)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I07 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4454 0.9965 3087398 TimTec1_007575 COc1ccc(cc1)C2(CCOCC2)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I08 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.308 0.30455 1.0874 1.0617 0.8198 1232670 TimTec1_007576 CC(=O)Nc1ccc(cc1)c2nc3ccc(NC(=O)C)cc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I09 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.9894 0.9713 3087399 TimTec1_007577 CC1(C)CC(=O)C2=C(C1)NC3=C(C2c4ccccc4C(F)(F)F)C(=O)CC(C)(C)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I10 compound treatment -0.176 -0.16536 -0.5164 -0.056 -0.041096 -0.1377 -0.25 -0.25345 -0.905 -0.9001 -0.8564 3211664 TimTec1_007578 CC(C)(C)c1oc(cc1CN2CCCC2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I11 compound treatment -0.267 -0.25636 -0.8006 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.8288 -0.8736 3087400 TimTec1_007579 FC(F)(F)c1ccc(Cl)c(c1)c2ccc(C#N)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I12 compound treatment -0.133 -0.12236 -0.3821 -0.294 -0.2791 -0.9351 -0.25 -0.25345 -0.905 -1.2829 -0.946 3211665 TimTec1_007580 Cc1ccc(cc1)c2nc(C#N)c(NCc3ccc4OCOc4c3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I13 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 0.231 0.22755 0.8125 0.2192 0.2339 1228965 TimTec1_007581 CCC(Oc1ccccc1)C(=O)Nc2nncs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I14 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.084 -0.08745 -0.3122 -0.1157 -0.2518 3211666 TimTec1_007582 Clc1c(sc2cc(Cl)ccc12)C(=O)NCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I15 compound treatment 0.125 0.13564 0.4236 -0.077 -0.062096 -0.208 0.286 0.28255 1.0089 0.7069 0.6347 1872119 TimTec1_007583 O=C(COC(=O)c1cnccn1)c2ccc(cc2)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I16 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 -0.029 -0.03245 -0.1159 0.5487 0.6332 3087401 TimTec1_007584 COc1cccc(CN2C(=O)C3(C(=C(N)OC4=C3C(=O)CCC4)C#N)c5ccccc25)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I17 compound treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 -0.267 -0.27045 -0.9657 -1.1467 -0.947 3211667 TimTec1_007585 CCc1cccc2c(C#N)cn(CC(=O)NCc3ccco3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I18 compound treatment 0.143 0.15364 0.4798 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.5824 0.9559 3211668 TimTec1_007586 Nc1c(Nc2ccc(F)cc2)sc3c(O)cc(=O)[nH]c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I19 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.0889 -0.2071 3087402 TimTec1_007587 COc1cc2[nH]c(=O)c(C(=O)NC(C)c3ccccc3)c(O)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I20 compound treatment -0.067 -0.056361 -0.176 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.4366 0.4544 3211669 TimTec1_007588 CN(C(=O)Cn1cc(C#N)c2ccccc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I21 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.418 0.7842 3211670 TimTec1_007589 O=C(Nc1ccc2oc(=O)ccc2c1)c3cc4ccccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I22 compound treatment -0.133 -0.12236 -0.3821 -0.05 -0.035096 -0.1176 0.073 0.06955 0.2483 -0.1451 -0.3084 3087403 TimTec1_007590 Cc1nnc2SC(=CC=Nn12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I23 mock treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.1857 0.5109 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 I24 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2916 0.8935 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J01 compound treatment 0.438 0.44864 1.4011 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.6568 0.9497 3087404 TimTec1_007591 COc1ccc(OCCn2cc(C#N)c3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J02 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.2 0.19655 0.7018 1.0688 0.9935 3211671 TimTec1_007592 Cc1ccc(NC(=O)C2C3CC(C)(Oc4ccccc34)N(CCO)C2=O)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J03 compound treatment 0.063 0.073639 0.23 0.4 0.4149 1.3901 0.071 0.06755 0.2412 1.0746 0.7517 3211672 TimTec1_007593 CC(=O)Nc1cccc(c1)c2csc(Nc3cccc(O)c3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J04 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.0381 -0.0878 3087405 TimTec1_007594 CCOC(=O)c1cc(CN2CCOCC2)oc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J05 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.6843 0.963 1516475 TimTec1_007595 O=C(CC1CCCCC1)Nc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J06 compound treatment 0.438 0.44864 1.4011 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.6568 0.9497 3087406 TimTec1_007596 O=C(Cn/1ccs\c1=N\C(=O)c2ccco2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J07 compound treatment 0.067 0.077639 0.2425 0.714 0.7289 2.442 0.333 0.32955 1.1767 2.2292 0.8191 3211673 TimTec1_007597 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J08 compound treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.7983 0.8484 1134872 TimTec1_007598 CC(C)n1c(NCc2ccccc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J09 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.438 0.43455 1.5516 1.3412 0.8094 3211674 TimTec1_007599 O=C(NCCN1CCCCC1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J10 compound treatment 0.333 0.34364 1.0731 0.267 0.2819 0.9445 0.267 0.26355 0.941 1.7082 0.9981 1510800 TimTec1_007600 Cc1cccc(NC(=O)c2cc(O)nc3ccccc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.3333 0.4628 3087407 TimTec1_007601 COc1ccc(OCC(=O)Nc2ncccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J12 compound treatment 0.176 0.18664 0.5829 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.214 0.9835 3211675 TimTec1_007602 O=C(CSc1nc(nc2CCCCc12)c3ccccc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J13 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.3406 0.5998 3087408 TimTec1_007603 NS(=O)(=O)c1csc(c1)C(=O)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3211676 TimTec1_007604 Cc1ccc(cc1C)C(=O)CCc2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J15 compound treatment 0.0 0.010639 0.0332 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 0.685 0.5874 1344730 TimTec1_007605 NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J16 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 -0.2171 -0.2596 3211677 TimTec1_007606 CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc2nnc[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J17 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3211775 TimTec1_007607 O=C(NCCSC1CCCCC1)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J18 compound treatment 0.625 0.63564 1.985 -0.333 -0.3181 -1.0657 0.2 0.19655 0.7018 0.9359 0.3966 3087409 TimTec1_007608 OC(=O)CCCC(=O)Nc1ccc(cc1)c2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J19 compound treatment 0.533 0.54364 1.6977 0.214 0.2289 0.7669 0.286 0.28255 1.0089 2.0054 0.9466 3211776 TimTec1_007609 Clc1ccc(CNC(=O)Cc2cccs2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J20 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.3091 0.8661 3211777 TimTec1_007610 CCC(=O)Nc1cc(ccc1C)C(=O)OCC(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J21 compound treatment 0.143 0.15364 0.4798 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.8237 0.9209 3087410 TimTec1_007611 CN1CCN(CC1)c2nc(=O)c3CCCCc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J22 compound treatment 0.667 0.67764 2.1162 0.2 0.2149 0.72 0.643 0.63955 2.2835 2.9559 0.925 1397831 TimTec1_007612 C1Cc2nc3ccccc3c(N4CCOCC4)c2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J23 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.4208 0.8064 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 J24 mock treatment 0.167 0.17764 0.5547 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.4856 0.6747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K01 compound treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 -0.25 -0.25345 -0.905 -0.6977 -0.6237 3211778 TimTec1_007613 CC1(C)CC(=O)C2=C(C1)Nc3nn(c(O)c3C2c4ccco4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K02 compound treatment 0.235 0.24564 0.7671 0.412 0.4269 1.4303 -0.333 -0.33645 -1.2013 0.5751 0.2848 1406475 TimTec1_007614 Nc1nc2ccccc2n1Cc3ccc(Cl)c(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K03 compound treatment -0.4 -0.38936 -1.2159 -0.278 -0.2631 -0.8814 0.0 -0.0034497 -0.0123 -1.218 -0.811 3087411 TimTec1_007615 Oc1ccccc1CNc2cnc3ccccc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K04 compound treatment 0.235 0.24564 0.7671 0.471 0.4859 1.6279 0.125 0.12155 0.434 1.6333 0.8823 1715858 TimTec1_007616 COc1ccc(Nc2nnc(C)c3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K05 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 3087412 TimTec1_007617 CCOC(=O)c1cnc2cc(C)nn2c1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K06 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.8124 -0.9322 3211779 TimTec1_007618 CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K07 compound treatment -0.625 -0.61436 -1.9186 -0.533 -0.5181 -1.7358 -0.267 -0.27045 -0.9657 -2.6674 -0.9659 3211780 TimTec1_007619 Cc1cc(SCCOc2ccc(Cl)cc2Cl)nc(N)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K08 compound treatment 0.625 0.63564 1.985 0.412 0.4269 1.4303 0.6 0.59655 2.13 3.2016 0.987 1285395 TimTec1_007620 COc1cccc2cc(C(=O)N3CCN(CCO)CC3)c(=O)oc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K09 compound treatment 0.4 0.41064 1.2824 0.2 0.2149 0.72 0.357 0.35355 1.2624 1.8849 0.9725 1875159 TimTec1_007621 CC(Oc1ccc(F)cc1)C(=O)NCc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K10 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.0608 -0.1359 3086523 TimTec1_007622 COC(=O)C(Cc1ccccc1)NC(=O)c2cc(oc2C)c3ccc4OCCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 3086524 TimTec1_007623 CCc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K12 compound treatment -0.267 -0.25636 -0.8006 -0.062 -0.047096 -0.1578 -0.25 -0.25345 -0.905 -1.0758 -0.8829 3086525 TimTec1_007624 Cc1nc(C#N)c(NCc2ccc(C)cc2)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K13 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.7938 0.8047 3086526 TimTec1_007625 O=C(Cc1cccc2ccccc12)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K14 compound treatment 0.235 0.24564 0.7671 0.176 0.1909 0.6396 0.688 0.68455 2.4442 2.2233 0.842 3086527 TimTec1_007626 O=C(NCCNC1CCCCC1)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K15 compound treatment 0.471 0.48164 1.5041 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 0.9117 0.5977 3211781 TimTec1_007627 Cc1cc(C(=O)OCC(=O)N(c2ccccc2)c3ccccc3)c4ccccc4n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K16 compound treatment -0.1 -0.089361 -0.2791 -0.111 -0.096096 -0.3219 -0.25 -0.25345 -0.905 -0.8695 -0.8693 3086528 TimTec1_007628 CC(C)OC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K17 compound treatment 0.059 0.069639 0.2175 0.235 0.2499 0.8373 0.125 0.12155 0.434 0.8595 0.8881 3211782 TimTec1_007629 COc1ccc(cc1)C(=O)NCc2ccoc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K18 compound treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.1221 -0.2258 3086529 TimTec1_007630 CC(C)N1C(=O)C(O)(CC(=O)c2ccccc2O)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K19 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 -0.25 -0.25345 -0.905 -0.8013 -0.8208 1862563 TimTec1_007631 O=C(COc1cccc2ccccc12)Nc3ccc(CN4CCOCC4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K20 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.2 -0.20345 -0.7264 -0.1431 -0.1679 3211783 TimTec1_007632 CCOc1cc(CNn2cnnc2)cc(Cl)c1OCC(=O)NC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K21 compound treatment -0.2 -0.18936 -0.5914 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.8729 -0.8054 3086530 TimTec1_007633 NCc1ccc(cc1)c2nc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K22 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.188 0.18455 0.6589 0.6595 0.6961 3086531 TimTec1_007634 Cc1nn2c3cc(ccc3nc2c4ccccc14)N5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K23 mock treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.654 0.8435 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 K24 mock treatment 0.2 0.21064 0.6578 0.333 0.3479 1.1656 0.25 0.24655 0.8803 1.561 0.9744 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L01 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3211784 TimTec1_007635 Fc1ccc(Cn2cc(C#N)c3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L02 compound treatment 0.5 0.51064 1.5947 0.5 0.5149 1.7251 0.412 0.40855 1.4587 2.7589 0.9977 3211785 TimTec1_007636 CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3Cl)nc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L03 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.5231 0.7594 3086532 TimTec1_007637 Cc1ccc2[nH]c(CCC(=O)O)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L04 compound treatment 0.263 0.27364 0.8545 0.5 0.5149 1.7251 0.063 0.05955 0.2126 1.6121 0.8323 1861878 TimTec1_007638 O=C(Nc1ccccc1N2CCCC2)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L05 compound treatment 0.111 0.12164 0.3799 0.05 0.064904 0.2174 -0.167 -0.17045 -0.6086 -0.0065 -0.0087 1581232 TimTec1_007639 CCc1ccc(OCC(=O)N2CCOCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L06 compound treatment 0.0 0.010639 0.0332 0.222 0.2369 0.7937 0.188 0.18455 0.6589 0.8579 0.8312 3211786 TimTec1_007640 O=C1CCCC2=C1C(C3=C(CCCC3=O)N2)c4cccc5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L07 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0332 0.126 3086533 TimTec1_007641 O=C(NCCN1CCOCC1)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L08 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.1346 -0.2076 1650547 TimTec1_007642 Oc1ccc(COCc2ccccc2)c3cccnc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L09 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.187 -0.19045 -0.68 -0.8282 -0.7955 3086534 TimTec1_007643 CC(CN1CCCC1)OC(=O)c2ccccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L10 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.188 0.18455 0.6589 0.7921 0.8361 1613918 TimTec1_007644 OC(=O)c1c(NC(=O)c2cccs2)scc1c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L11 compound treatment 0.25 0.26064 0.8139 -0.016 -0.0010955 -0.0037 0.412 0.40855 1.4587 1.31 0.7842 3211787 TimTec1_007645 O=C(NCCN1CCOCC1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L12 compound treatment -0.067 -0.056361 -0.176 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.1483 0.3097 3086535 TimTec1_007646 CN(CC(=O)NC1CCCCC1)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L13 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 -0.267 -0.27045 -0.9657 -0.3983 -0.374 1502643 TimTec1_007647 CCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L14 compound treatment -0.187 -0.17636 -0.5508 0.176 0.1909 0.6396 0.059 0.05555 0.1983 0.1658 0.1912 3211788 TimTec1_007648 CCOc1ccc(cc1)C(=O)CCc2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L15 compound treatment 0.235 0.24564 0.7671 0.421 0.4359 1.4604 0.176 0.17255 0.6161 1.6418 0.9323 3086536 TimTec1_007649 Cc1ccc(cc1n2cccc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L16 compound treatment -0.187 -0.17636 -0.5508 -0.333 -0.3181 -1.0657 -0.133 -0.13645 -0.4872 -1.2146 -0.938 1742683 TimTec1_007650 CC(Oc1cccc(Cl)c1)C(=O)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L17 compound treatment -0.471 -0.46036 -1.4377 -0.278 -0.2631 -0.8814 -0.312 -0.31545 -1.1263 -1.9892 -0.9809 3211789 TimTec1_007651 O=C(NCCSc1ccccc1)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 3211790 TimTec1_007652 O=C(Cc1cccs1)Nc2cccc(c2)C(=O)Nc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L19 compound treatment -0.118 -0.10736 -0.3353 0.167 0.1819 0.6094 -0.187 -0.19045 -0.68 -0.2343 -0.2409 1196911 TimTec1_007653 Cc1onc(c1C(=O)NC2CCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L20 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 0.1305 0.3098 1436556 TimTec1_007654 Cc1ccc(cc1C)C(=O)COC(=O)c2cnccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L21 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.235 0.23155 0.8268 1.1017 0.9637 3086537 TimTec1_007655 CC1=C(Sc2ccccc2N1)C(=O)Nc3ccccc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L22 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.5563 -0.9275 3211791 TimTec1_007656 CC(C)C(=O)Nc1nc(cs1)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L23 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 L24 mock treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.7598 0.9168 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M01 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.6145 -0.7769 3211792 TimTec1_007657 COc1ccccc1NC(=O)C2=C(C)Nc3ccccc3S2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M02 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 -0.073 -0.07645 -0.273 0.5665 0.4584 3086538 TimTec1_007658 COCc1nc2ccccc2n1Cc3cccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M03 compound treatment 0.211 0.22164 0.6922 0.5 0.5149 1.7251 0.357 0.35355 1.2624 2.1244 0.9455 3211793 TimTec1_007659 CCOC(=O)C1C2OC3(CN(C4CCCC4)C(=O)C13)C=C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M04 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.6413 0.5969 1193736 TimTec1_007660 CNC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M05 compound treatment 0.188 0.19864 0.6203 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.0445 -0.0536 1412527 TimTec1_007661 Cc1cc(C)cc(NC(=O)COc2ccc(cc2)N3CC(CC3=O)C(=O)NCC=C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M06 compound treatment 0.133 0.14364 0.4486 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 0.1505 0.2259 3211794 TimTec1_007662 CCOc1ccccc1C(=O)N(Cc2cc3ccccc3nc2O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M07 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 -0.133 -0.13645 -0.4872 0.6805 0.5241 3086539 TimTec1_007663 O=C(Nc1cccc2ccccc12)C3CC(=O)OC43CCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M08 compound treatment -0.2 -0.18936 -0.5914 -0.05 -0.035096 -0.1176 0.5 0.49655 1.773 0.6143 0.328 3086540 TimTec1_007664 Clc1snc(C(=O)CC#N)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M09 compound treatment 0.133 0.14364 0.4486 0.429 0.4439 1.4872 0.429 0.42555 1.5194 1.9949 0.918 3211795 TimTec1_007665 O=C(C1CC1)c2cn(CCOc3ccccc3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M10 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.2428 -0.742 1574331 TimTec1_007666 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M11 compound treatment 0.0 0.010639 0.0332 0.375 0.3899 1.3063 0.267 0.26355 0.941 1.3167 0.8177 3086541 TimTec1_007667 O=c1oc2ccccc2n1CCOc3cccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M12 compound treatment -0.071 -0.060361 -0.1885 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.3988 0.6138 1870621 TimTec1_007668 COC(=O)C1=C(C)NC(=O)NC1/C=C/c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M13 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 -0.071 -0.07445 -0.2658 -0.266 -0.756 3086542 TimTec1_007669 O=C(Cc1cccc2ccccc12)Nc3ccc(CCC(=O)N4CCCC4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M14 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3799 0.6103 3211878 TimTec1_007670 FC(F)(F)c1ccc(Cn2cnc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M15 compound treatment -0.118 -0.10736 -0.3353 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.3092 -0.804 1522627 TimTec1_007671 CC(C)(C)C1CCc2c(C(=O)N)c(N)sc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M16 compound treatment 0.467 0.47764 1.4916 0.0 0.014904 0.0499 0.429 0.42555 1.5194 1.7673 0.8298 3086543 TimTec1_007672 Cc1cc(CO)c(C)n1c2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M17 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.6814 0.874 3211879 TimTec1_007673 COC(=O)c1cn(Cc2ccc(C#N)cc2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M18 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.122 -0.3005 1572395 TimTec1_007674 NC(=O)C1CCN(CC1)C(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M19 compound treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 0.067 0.06355 0.2269 -0.4582 -0.5989 3211880 TimTec1_007675 CN1CCN(CC1)c2ccc(NC(=O)COc3cccc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M20 compound treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.0429 0.0709 3086544 TimTec1_007676 O=C(COc1cccc(NC(=O)c2ccco2)c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M21 compound treatment 0.467 0.47764 1.4916 0.286 0.3009 1.0081 0.286 0.28255 1.0089 2.0257 0.9816 3211881 TimTec1_007677 COC(=O)Cn1cc(C(=O)c2ccccc2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M22 compound treatment 0.385 0.39564 1.2355 -0.312 -0.2971 -0.9954 0.2 0.19655 0.7018 0.5438 0.3135 1168606 TimTec1_007678 Oc1ccc(cc1)c2nc(cs2)c3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M23 mock treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.4057 0.9978 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 M24 mock treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.6522 0.7294 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N01 compound treatment 0.353 0.36364 1.1356 0.333 0.3479 1.1656 0.188 0.18455 0.6589 1.709 0.9734 3211882 TimTec1_007679 O=C(Cn1cc(C#N)c2ccccc12)N3CCc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3086545 TimTec1_007680 Fc1ccc(cc1F)C(=O)NCC2CCCO2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N03 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.2404 0.3085 3211883 TimTec1_007681 CC1(C)CC(=O)c2sc(NC(=O)CCCc3ccccc3)nc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N04 compound treatment 0.4 0.41064 1.2824 0.286 0.3009 1.0081 0.357 0.35355 1.2624 2.0512 0.9945 3086546 TimTec1_007682 CC(=O)Nc1ccc(cc1)n2cccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N05 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.357 0.35355 1.2624 0.805 0.6139 1245976 TimTec1_007683 CC(C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N06 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.357 0.35355 1.2624 1.4795 0.947 3211884 TimTec1_007684 CCCOc1ccc(NC(=O)C2CN(C(C)C)C(=O)C2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N07 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 0.268 0.3528 3086547 TimTec1_007685 Cc1cc(C)cc(c1)C(=O)Nc2nnc[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N08 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1343 0.2565 3211885 TimTec1_007686 COc1ccccc1OCC(=O)Nc2sc3CCCCc3c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N09 compound treatment -0.071 -0.060361 -0.1885 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2167 -0.8426 3086548 TimTec1_007687 CC(CN1CCCC1)OC(=O)c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N10 compound treatment -0.2 -0.18936 -0.5914 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.2324 0.2336 1285500 TimTec1_007688 OCCNC(=O)c1cc2sc3ccccc3c2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N11 compound treatment 0.133 0.14364 0.4486 -0.235 -0.2201 -0.7374 -0.067 -0.07045 -0.2515 -0.312 -0.347 3086549 TimTec1_007689 Cc1ccc(cc1C)C2OC3C=CC(=CC3=N2)NC(=O)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N12 compound treatment -0.278 -0.26736 -0.8349 0.125 0.1399 0.4687 -0.118 -0.12145 -0.4336 -0.4618 -0.4393 3211886 TimTec1_007690 Cc1ccc(C)n1c2oc(C)c(C)c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N13 compound treatment 0.188 0.19864 0.6203 -0.067 -0.052096 -0.1745 0.333 0.32955 1.1767 0.9367 0.6982 3211887 TimTec1_007691 Cc1cc(O)n2nc(NC(=O)c3cccs3)nc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N14 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 -0.286 -0.28945 -1.0335 -0.0322 -0.023 3086550 TimTec1_007692 Clc1ccccc1OCC(=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N15 compound treatment 0.25 0.26064 0.8139 0.286 0.3009 1.0081 0.067 0.06355 0.2269 1.183 0.8993 3211888 TimTec1_007693 Cc1cccc(NC(=O)Cn2cc(C(=O)C3CC3)c4ccccc24)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N16 compound treatment -0.067 -0.056361 -0.176 0.154 0.1689 0.5659 0.154 0.15055 0.5375 0.5354 0.6692 3086551 TimTec1_007694 OCc1cn(nc1c2cccnc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N17 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0871 -0.4458 1673666 TimTec1_007695 COc1ccc(CNC(Cc2ccccc2)c3ccccc3)c(OC)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N18 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.214 0.21055 0.7518 1.2207 0.9766 3086552 TimTec1_007696 Clc1ccc(CSCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N19 compound treatment 0.692 0.70264 2.1943 0.385 0.3999 1.3398 0.417 0.41355 1.4766 2.8929 0.9757 3211889 TimTec1_007697 Cc1onc(c1C(=O)Nc2cccnc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N20 compound treatment 0.5 0.51064 1.5947 0.533 0.5479 1.8356 0.5 0.49655 1.773 3.0041 0.9983 3211890 TimTec1_007698 CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2N3CCOCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N21 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.214 0.21055 0.7518 0.8601 0.9224 3086553 TimTec1_007699 O=C(NC1=NC(=O)CC2N1CCNC2=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N22 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.1532 0.3448 1456550 TimTec1_007700 O=C(Cn1cnc2ccccc2c1=O)OC3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N23 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.6787 0.8248 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 N24 mock treatment 0.278 0.28864 0.9014 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.7939 0.8251 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O01 compound treatment -0.176 -0.16536 -0.5164 -0.125 -0.1101 -0.3689 0.2 0.19655 0.7018 -0.1059 -0.112 3211891 TimTec1_007701 CCOc1ccc(NC2=NC(CC(=O)N2)C(=O)NCc3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O02 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.059 0.05555 0.1983 0.4894 0.9561 1687553 TimTec1_007702 Cc1ccc(cc1)C(=O)Cn2c3ncnn3c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O03 compound treatment -0.294 -0.28336 -0.8849 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.9437 -0.8193 3211892 TimTec1_007703 CCOC(=O)Cc1[nH]nc2OC(=C(C#N)C(c12)c3ccc(Cl)cc3)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O04 compound treatment 0.053 0.063639 0.1987 -0.053 -0.038096 -0.1276 0.125 0.12155 0.434 0.2916 0.5902 3086792 TimTec1_007704 COc1cccc(CNc2nc3ccccc3n2CCN4CCOCC4)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O05 compound treatment 0.235 0.24564 0.7671 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.8283 0.808 3086793 TimTec1_007705 COc1ccc(cc1)c2ccc(CCC(=O)O)n2C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O06 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.3678 0.7791 3086794 TimTec1_007706 COc1ccc2nc(O)c(CN(C(=O)C)c3cccc(C)c3)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O07 compound treatment -0.176 -0.16536 -0.5164 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.6424 -0.9122 3086795 TimTec1_007707 COc1ccc(Cl)cc1n2cnc3sc(C)c(C)c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O08 compound treatment 0.235 0.24564 0.7671 0.188 0.2029 0.6798 0.25 0.24655 0.8803 1.3436 0.9944 3086796 TimTec1_007708 CN(C)C(=O)c1ccccc1NC(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O09 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.143 -0.14645 -0.5229 -0.5111 -0.7785 3086797 TimTec1_007709 CC(C)(C)OC(=O)CN1C(=O)c2ccccc2S1(=O)=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O10 compound treatment -0.062 -0.051361 -0.1604 -0.312 -0.2971 -0.9954 0.2 0.19655 0.7018 -0.2621 -0.2134 3086798 TimTec1_007710 Cc1ccc(N2CCN(CC2)C(=O)c3cccs3)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O11 compound treatment 0.063 0.073639 0.23 0.176 0.1909 0.6396 0.067 0.06355 0.2269 0.633 0.8835 3211893 TimTec1_007711 O=c1oc2ccccc2n1CCCOc3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O12 compound treatment 0.563 0.57364 1.7914 0.059 0.073904 0.2476 0.588 0.58455 2.0872 2.3822 0.8626 1875235 TimTec1_007712 CCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O13 compound treatment -0.125 -0.11436 -0.3571 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.347 0.4528 1241828 TimTec1_007713 CCC(=O)Nc1sc2CCCc2c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O14 compound treatment -0.375 -0.36436 -1.1379 -0.824 -0.8091 -2.7107 -0.562 -0.56545 -2.019 -3.3876 -0.9499 3211894 TimTec1_007714 FC(F)(F)c1ccccc1CNCCc2c[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O15 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4917 0.6028 3211895 TimTec1_007715 CCn1nnc(NC(=O)Cc2ccccc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O16 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.2338 -0.4185 3086799 TimTec1_007716 CC(=O)N1CCN(CC1)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O17 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.5059 0.9661 3211896 TimTec1_007717 Cc1ccc2nc(O)cc(C(=O)OCC(=O)c3ccc(F)cc3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O18 compound treatment 0.235 0.24564 0.7671 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.805 0.806 3211897 TimTec1_007718 Nc1nonc1c2nc3ccccc3n2CC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O19 compound treatment -0.227 -0.21636 -0.6757 0.111 0.1259 0.4218 0.176 0.17255 0.6161 0.2091 0.2077 3086800 TimTec1_007719 CC(=O)Nc1c(C)nc2ncnn2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O20 compound treatment 0.235 0.24564 0.7671 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.6024 0.6727 3211898 TimTec1_007720 Cc1ccc2nc(C)cc(C(=O)OCC(=O)C(C)(C)C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O21 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.4661 -0.7167 1528103 TimTec1_007721 Clc1ccc(Cl)c(NC(=O)C2COc3ccccc3O2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O22 compound treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.286 0.28255 1.0089 1.321 0.8238 3211899 TimTec1_007722 N(c1nc(cs1)c2cccs2)c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O23 mock treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.0296 0.056 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 O24 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0386 -0.0549 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P01 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.4226 0.5789 1787717 TimTec1_007723 CCN(CC)C(=O)Cn1cc(C#N)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P02 compound treatment 0.2 0.21064 0.6578 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -0.1039 -0.1083 1448248 TimTec1_007724 CC(Oc1ccccc1)C(=O)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P03 compound treatment -0.111 -0.10036 -0.3134 0.222 0.2369 0.7937 0.063 0.05955 0.2126 0.4001 0.4549 1288426 TimTec1_007725 CC(=O)Nc1ccccc1NC(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P04 compound treatment -0.062 -0.051361 -0.1604 0.824 0.8389 2.8106 0.294 0.29055 1.0374 2.129 0.7096 3211900 TimTec1_007726 COc1ccc(NC(=O)COC(=O)C2CN(Cc3ccc(C)cc3)C(=O)C2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P05 compound treatment -0.056 -0.045361 -0.1417 -0.111 -0.096096 -0.3219 0.313 0.30955 1.1053 0.3705 0.3194 3211901 TimTec1_007727 Clc1ccc(OCCCC(=O)NCc2ccncc2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P06 compound treatment 0.389 0.39964 1.248 0.053 0.067904 0.2275 0.294 0.29055 1.0374 1.4509 0.8853 3086801 TimTec1_007728 CC(=O)Nc1ccc(NC(=O)C2CN(Cc3ccccc3)C(=O)C2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P07 compound treatment -0.118 -0.10736 -0.3353 -0.111 -0.096096 -0.3219 -0.187 -0.19045 -0.68 -0.7721 -0.9373 3211960 TimTec1_007729 Cc1ccc(OCC(=O)n2cnnc2N)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P08 compound treatment 0.056 0.066639 0.2081 -0.167 -0.1521 -0.5096 0.063 0.05955 0.2126 -0.0513 -0.0869 1516476 TimTec1_007730 CC(C)(C)Nc1ncnc2n(Cc3ccccc3)ncc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P09 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.375 0.37155 1.3266 0.4522 0.3126 3086802 TimTec1_007731 COc1ccccc1C(=O)OC2CCN(C)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P10 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 -0.125 -0.12845 -0.4586 0.1314 0.1902 3086803 TimTec1_007732 Cc1sc2nc(oc(=O)c2c1C)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P11 compound treatment -0.125 -0.11436 -0.3571 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.674 -0.9396 1413821 TimTec1_007733 CCCC(=O)Nc1cccc(NC(=O)c2cccnc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.4127 0.8241 3086804 TimTec1_007734 FC(F)(F)c1nn(CC(=O)N2CCCC2)c3CCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P13 compound treatment 0.294 0.30464 0.9514 0.313 0.3279 1.0986 0.059 0.05555 0.1983 1.298 0.885 1351196 TimTec1_007735 COc1ccccc1NC(=O)CC2N(C(=O)c3ccccc3)c4ccccc4NC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P14 compound treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.6052 0.5981 3086805 TimTec1_007736 Cc1cccc(Nc2nc(cs2)c3ccc(F)cc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P15 compound treatment 0.059 0.069639 0.2175 0.111 0.1259 0.4218 0.125 0.12155 0.434 0.6197 0.9636 3211961 TimTec1_007737 O=C(C1CC1)c2cn(Cc3ccccc3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P16 compound treatment -0.217 -0.20636 -0.6444 0.063 0.077904 0.261 0.059 0.05555 0.1983 -0.1069 -0.1478 3086806 TimTec1_007738 Cc1ccc(cc1)c2nn(CCC#N)cc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P17 compound treatment 0.15 0.16064 0.5017 0.048 0.062904 0.2107 0.25 0.24655 0.8803 0.9196 0.8885 3211962 TimTec1_007739 COc1cc(OC)c(cc1OC)C(=O)NCC2CCCO2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P18 compound treatment -0.056 -0.045361 -0.1417 0.056 0.070904 0.2376 -0.111 -0.11445 -0.4086 -0.1806 -0.3659 1878712 TimTec1_007740 CC1=C(C)CC(C(C1)C(=O)O)C(=O)N2CCN(Cc3ccccc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P19 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.438 0.43455 1.5516 1.0502 0.67 1288850 TimTec1_007741 O=C(Nc1ccc2OCOc2c1)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P20 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.287 -0.7283 3211963 TimTec1_007742 Clc1ccc(NC(=O)NCC2CCCO2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P21 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.0949 -0.1795 3086807 TimTec1_007743 CCCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P22 compound treatment 0.313 0.32364 1.0107 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.461 0.9838 1454174 TimTec1_007744 O=C(Cn1cnc2ccccc2c1=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P23 mock treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.1113 -0.1729 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2084 P24 mock treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.7667 0.8067 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A01 compound treatment -0.2 -0.18936 -0.5914 -0.231 -0.2161 -0.724 -0.077 -0.08045 -0.2872 -0.9253 -0.9461 3086808 TimTec1_007745 CCC(=O)c1cc(c2nc3ccccc3n2C)n(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A02 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 3211964 TimTec1_007746 COC(=O)C1=C(C)OC(=C(C#N)C21C(=O)N(C)c3ccccc32)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A03 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.167 0.16355 0.584 0.2571 0.4177 3211965 TimTec1_007747 OC(=O)C1C2OC3(CN(C(=O)C13)c4ccc(Cl)c(F)c4)C=C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A04 compound treatment -0.071 -0.060361 -0.1885 0.167 0.1819 0.6094 0.077 0.07355 0.2626 0.3946 0.5721 3086809 TimTec1_007748 CN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A05 compound treatment 0.867 0.87764 2.7408 1.0 1.0149 3.4002 0.429 0.42555 1.5194 4.4228 0.9565 3211966 TimTec1_007749 Cc1ccccc1c2nc3cc(NC(=O)C4CC4)ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A06 compound treatment 0.0 0.010639 0.0332 0.308 0.3229 1.0818 0.385 0.38155 1.3623 1.4303 0.822 3086810 TimTec1_007750 Oc1nc2ccccc2cc1c3noc(n3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A07 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 0.077 0.07355 0.2626 0.7673 0.8544 1670347 TimTec1_007751 CCOC(=O)c1cnc2c(Cl)cccc2c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A08 compound treatment 0.143 0.15364 0.4798 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.7281 0.785 3211967 TimTec1_007752 Clc1ccccc1c2ccc(o2)C(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A09 compound treatment 0.063 0.073639 0.23 0.286 0.3009 1.0081 0.143 0.13955 0.4983 1.0025 0.8734 1861788 TimTec1_007753 O=C(COc1ccccc1)Nc2ccccc2N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A10 compound treatment 0.071 0.081639 0.2549 -0.125 -0.1101 -0.3689 0.333 0.32955 1.1767 0.6136 0.4873 1428766 TimTec1_007754 COc1ccc2oc(=O)c(cc2c1)C(=O)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A11 compound treatment 0.067 0.077639 0.2425 -0.125 -0.1101 -0.3689 -0.071 -0.07445 -0.2658 -0.2264 -0.4395 3086811 TimTec1_007755 CCN(CC)C(=O)Cn1cc(C(=O)CC)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A12 compound treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.214 0.21055 0.7518 0.717 0.8661 3211968 TimTec1_007756 Cc1cc(C)n(n1)c2nc3ccccc3[nH]c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A13 compound treatment -0.357 -0.34636 -1.0816 -0.231 -0.2161 -0.724 -0.214 -0.21745 -0.7764 -1.4907 -0.9836 3086812 TimTec1_007757 CCCC(=O)Nc1ccc2C(=O)OCc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A14 compound treatment 1.0 1.0106 3.1561 0.643 0.6579 2.2042 0.647 0.64355 2.2978 4.4214 0.9862 1600399 TimTec1_007758 CC1CN(C)CC(C)C1(O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A15 compound treatment 0.429 0.43964 1.3729 0.154 0.1689 0.5659 0.231 0.22755 0.8125 1.5885 0.9384 1787715 TimTec1_007759 O=C(Cn1cc(C#N)c2ccccc12)N3CCc4ccccc4C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A16 compound treatment -0.071 -0.060361 -0.1885 -0.167 -0.1521 -0.5096 -0.154 -0.15745 -0.5622 -0.7276 -0.9307 3086813 TimTec1_007760 COc1ccccc1NC(CC(=O)c2ccccc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A17 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.214 0.21055 0.7518 0.631 0.7761 3211969 TimTec1_007761 CCc1cc2c(ncnc2s1)N3CCN(CC3)c4nc(C)cc(C)n4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A18 compound treatment 1.357 1.3676 3.6496 0.692 0.7069 2.3683 0.5 0.49655 1.773 4.4981 0.9574 1862419 TimTec1_007762 O=C(Cc1ccccc1)Nc2ccccc2N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A19 compound treatment -0.214 -0.20336 -0.6351 -0.077 -0.062096 -0.208 -0.071 -0.07445 -0.2658 -0.6402 -0.8902 1358875 TimTec1_007763 CC1(C)C2(C)CCC1(CC2=O)C(=O)NC3CC(C)(C)NC(C)(C)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 1449265 TimTec1_007764 Cc1ccc(NC(=O)COC(=O)c2cccs2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A21 compound treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 0.4 0.39655 1.4159 1.2842 0.8317 3211970 TimTec1_007765 Cc1cc(NC(=O)Cc2cccc3ccccc23)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A22 compound treatment 0.286 0.29664 0.9264 0.5 0.5149 1.7251 0.385 0.38155 1.3623 2.3174 0.9715 1377950 TimTec1_007766 Cc1cc(N)cc2nc([nH]c12)c3ccc(N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A23 mock treatment 0.267 0.27764 0.867 0.25 0.2649 0.8875 0.333 0.32955 1.1767 1.6923 0.9897 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 A24 mock treatment 0.2 0.21064 0.6578 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 0.0297 0.0364 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B01 compound treatment 0.063 0.073639 0.23 0.231 0.2459 0.8239 0.143 0.13955 0.4983 0.8961 0.9052 1095008 TimTec1_007767 Cn1c(nc2c(=O)n(C)c(=O)[nH]c12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B02 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.4 0.39655 1.4159 0.7359 0.5157 3211971 TimTec1_007768 CC(C)(C)C(=O)COC(=O)c1cccc(NC(=O)c2ccco2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B03 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 3086814 TimTec1_007769 O=C(Cc1cccs1)Nc2nnc(Cc3ccccc3)s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B04 compound treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.3171 0.4164 3211972 TimTec1_007770 Cc1cc(nn1CC(=O)NCc2cccs2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B05 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.1581 -0.2274 1280407 TimTec1_007771 Cc1ccccc1OCC(=O)Nc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B06 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 1150838 TimTec1_007772 CCc1cccc(C)c1NC(=O)COC(=O)C2CN(C(=O)C2)c3ccc(OC(C)C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B07 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.214 0.21055 0.7518 1.1008 0.9304 3086815 TimTec1_007773 O=C(NCCN1CCCCC1)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B08 compound treatment -0.133 -0.12236 -0.3821 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 -0.153 -0.221 3211973 TimTec1_007774 CCCNC(=O)C1CCN(CC1)C(=O)c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B09 compound treatment -0.133 -0.12236 -0.3821 0.133 0.1479 0.4955 -0.071 -0.07445 -0.2658 -0.088 -0.1294 1292787 TimTec1_007775 O=C(COc1ccccc1)N2CCN(Cc3ccccn3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B10 compound treatment 0.143 0.15364 0.4798 0.467 0.4819 1.6145 0.214 0.21055 0.7518 1.6432 0.8909 1281347 TimTec1_007776 COC(=O)Cn1cnc2sc(cc2c1=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B11 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.313 0.30955 1.1053 0.687 0.6013 3086816 TimTec1_007777 O=C(NCCC1=CCCCC1)c2cnsn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1285189 TimTec1_007778 CCOC(=O)c1nc2sc3CC(C)CCc3c2c(=O)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B13 compound treatment -0.067 -0.056361 -0.176 0.02 0.034904 0.1169 0.071 0.06755 0.2412 0.1051 0.3279 3211974 TimTec1_007779 Clc1ccc(CNc2ccc3OCCOc3c2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B14 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.267 0.26355 0.941 1.0676 0.9178 1677544 TimTec1_007780 O=C(Cn1cnc2sc3CCCCc3c2c1=O)NCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B15 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.2691 0.6026 3211975 TimTec1_007781 CCCOC(=O)Cn1cnc2sc(C)c(C)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B16 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 3211976 TimTec1_007782 CCC(Oc1ccccc1)C(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B17 compound treatment 0.25 0.26064 0.8139 0.235 0.2499 0.8373 0.214 0.21055 0.7518 1.3874 0.999 3086817 TimTec1_007783 COC(=O)c1cc(on1)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B18 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.7137 0.9602 1678690 TimTec1_007784 COc1ccc(cc1)c2csc3ncn(CC=C)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B19 compound treatment 0.333 0.34364 1.0731 0.143 0.1579 0.529 0.357 0.35355 1.2624 1.6538 0.9509 1600545 TimTec1_007785 COc1ccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.4922 -0.657 1255438 TimTec1_007786 Clc1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B21 compound treatment 0.4 0.41064 1.2824 0.267 0.2819 0.9445 0.286 0.28255 1.0089 1.8681 0.9909 3086818 TimTec1_007787 CCN1C=C(C(C(=C1)C(=O)OC)c2ccc(Cl)cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B22 compound treatment -0.333 -0.32236 -1.0067 0.125 0.1399 0.4687 0.133 0.12955 0.4626 -0.0435 -0.0362 3086862 TimTec1_007788 CCc1cccc(CC)c1NC(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B23 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.2963 -0.5356 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 B24 mock treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.5191 0.9526 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C01 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.6859 0.9582 1318228 TimTec1_007789 Cc1cc(C)c(NC(=O)c2ccncc2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C02 compound treatment 0.0 0.010639 0.0332 0.029 0.043904 0.1471 0.067 0.06355 0.2269 0.2351 0.863 3086863 TimTec1_007790 Clc1ccc(c2csc(Nc3ncccn3)n2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C03 compound treatment 0.063 0.073639 0.23 0.286 0.3009 1.0081 0.267 0.26355 0.941 1.2581 0.8999 3086864 TimTec1_007791 CCCN1CC2(OC3C=C2)C(C3C(=O)O)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C04 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.5723 0.8433 3086865 TimTec1_007792 OCCNc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C05 compound treatment 0.647 0.65764 2.0537 0.095 0.1099 0.3682 0.235 0.23155 0.8268 1.8756 0.8357 3086866 TimTec1_007793 CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2cccs2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C06 compound treatment 0.375 0.38564 1.2043 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.9997 0.7117 3086867 TimTec1_007794 OC1=C(C(N(Cc2ccccc2)C1=O)c3cccnc3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C07 compound treatment -0.267 -0.25636 -0.8006 -0.2 -0.1851 -0.6201 -0.167 -0.17045 -0.6086 -1.1716 -0.9917 1136666 TimTec1_007795 O=C1OCCC1Sc2cccc3cccnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C08 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.5505 0.9512 3212034 TimTec1_007796 CC(C)C(=O)Nc1nnc(s1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C09 compound treatment 0.467 0.47764 1.4916 0.375 0.3899 1.3063 0.133 0.12955 0.4626 1.8824 0.9246 3212035 TimTec1_007797 CCC(=O)N1CCN(CC1)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C10 compound treatment 0.154 0.16464 0.5141 0.0 0.014904 0.0499 0.333 0.32955 1.1767 1.005 0.7821 3086868 TimTec1_007798 COc1ccc2oc(=O)c(cc2c1)C(=O)NC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C11 compound treatment 0.2 0.21064 0.6578 0.118 0.1329 0.4453 0.25 0.24655 0.8803 1.1451 0.9658 3212036 TimTec1_007799 Cc1cc(C)c(C(=O)N)c(NCCc2ccccc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C12 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.875 0.87155 3.1119 2.0733 0.6518 1098140 TimTec1_007800 O=S(=O)(N1CN2CCN(C2)C1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C13 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.2 0.19655 0.7018 0.4294 0.5635 3212037 TimTec1_007801 Clc1ccccc1NC(=O)Cn2c(=O)oc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C14 compound treatment 0.059 0.069639 0.2175 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.8168 0.9217 1203605 TimTec1_007802 CCC(=O)OC1(CC(C)N(C)CC1C)c2cccc(C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C15 compound treatment 0.375 0.38564 1.2043 0.235 0.2499 0.8373 0.25 0.24655 0.8803 1.6869 0.9861 3212038 TimTec1_007803 COC(=O)Cn1cc(C#N)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C16 compound treatment 0.25 0.26064 0.8139 0.25 0.2649 0.8875 0.267 0.26355 0.941 1.5256 0.9983 3086869 TimTec1_007804 CC(C)C(=O)Nc1ccc2nn(nc2c1)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C17 compound treatment 0.059 0.069639 0.2175 -0.042 -0.027096 -0.0908 0.063 0.05955 0.2126 0.1959 0.6172 1546820 TimTec1_007805 O=C(N1CCN(CC1)C2CCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C18 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.2845 0.5624 1186833 TimTec1_007806 NC(=O)c1c(NC(=O)c2ccccc2)sc3CCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C19 compound treatment 0.688 0.69864 2.1818 0.625 0.6399 2.1439 0.417 0.41355 1.4766 3.3499 0.9863 1584588 TimTec1_007807 CC1CCCN(C1)C(=O)C2(CCC3(C)C(=O)C2)C3(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C20 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.5187 0.5072 1147418 TimTec1_007808 Clc1cc(Cl)cc(NC(=O)COC(=O)C2CCCO2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C21 compound treatment 0.267 0.27764 0.867 0.375 0.3899 1.3063 0.267 0.26355 0.941 1.7981 0.9833 1448442 TimTec1_007809 COc1ccc(CNCC2COc3ccccc3O2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C22 compound treatment -0.077 -0.066361 -0.2072 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3721 -0.6997 1413356 TimTec1_007810 OC(=O)c1ccc(cc1O)n2cccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C23 mock treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.3009 0.5734 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 C24 mock treatment 1.0 1.0106 3.1561 0.647 0.6619 2.2176 0.688 0.68455 2.4442 4.5137 0.9884 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D01 compound treatment -0.286 -0.27536 -0.8599 0.143 0.1579 0.529 0.071 0.06755 0.2412 -0.0518 -0.0499 1452042 TimTec1_007811 Clc1cccc(OCCN2CCCC2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D02 compound treatment 0.063 0.073639 0.23 -0.19 -0.1751 -0.5866 -0.125 -0.12845 -0.4586 -0.4707 -0.604 3212039 TimTec1_007812 COc1ccc(cc1)N2CC(CC2=O)C(=O)OC(C)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D03 compound treatment 0.263 0.27364 0.8545 0.722 0.7369 2.4688 0.5 0.49655 1.773 2.9424 0.9319 3212040 TimTec1_007813 O=C(CS(=O)(=O)Cc1ccccc1)N2CCCc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D04 compound treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.6131 -0.8793 1438278 TimTec1_007814 CN(C1CCCCC1)C(=O)c2cc3nc(cc(C)n3n2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D05 compound treatment 0.412 0.42264 1.3199 0.389 0.4039 1.3532 0.25 0.24655 0.8803 2.0515 0.9839 3212041 TimTec1_007815 O=C(NCCC1=CCCCC1)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D06 compound treatment 0.059 0.069639 0.2175 0.188 0.2029 0.6798 0.2 0.19655 0.7018 0.9232 0.9223 3212042 TimTec1_007816 Cc1cccc(NC(=O)C2CN(C(=O)C2)c3ccccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D07 compound treatment 0.533 0.54364 1.6977 0.313 0.3279 1.0986 0.333 0.32955 1.1767 2.2938 0.9804 3086870 TimTec1_007817 CC(=O)Nc1ccc(cc1)c2nc3ccccc3c(=O)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D08 compound treatment 0.706 0.71664 2.238 0.647 0.6619 2.2176 0.5 0.49655 1.773 3.596 0.9947 1679774 TimTec1_007818 O=C(Nc1ccc2oc(nc2c1)c3ccncc3)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D09 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5278 0.8587 3086871 TimTec1_007819 c1nnnn1c2ccccc2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D10 compound treatment -0.2 -0.18936 -0.5914 -0.286 -0.2711 -0.9082 0.143 0.13955 0.4983 -0.5781 -0.4847 1121757 TimTec1_007820 CC(C)OC(=O)C(C)n1cnc2sc(cc2c1=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D11 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.1873 -0.5396 3086872 TimTec1_007821 COC(=O)c1cccc(NC(=O)C2COc3ccccc3O2)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D12 compound treatment 0.467 0.47764 1.4916 0.625 0.6399 2.1439 0.267 0.26355 0.941 2.6422 0.9518 3212043 TimTec1_007822 Clc1ccc(cc1)c2csc3ncn(CC=C)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D13 compound treatment 0.067 0.077639 0.2425 -0.467 -0.4521 -1.5147 -0.071 -0.07445 -0.2658 -0.888 -0.5704 3086873 TimTec1_007823 COc1cc(CNc2ccc3OCCOc3c2)ccc1OCC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 1309609 TimTec1_007824 Cc1sc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D15 compound treatment 0.118 0.12864 0.4017 0.316 0.3309 1.1086 0.333 0.32955 1.1767 1.5514 0.9313 1697737 TimTec1_007825 O=c1n(CCc2ccccc2)cnc3sc4CCCCc4c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D16 compound treatment -0.133 -0.12236 -0.3821 -0.312 -0.2971 -0.9954 0.2 0.19655 0.7018 -0.3901 -0.3056 1880627 TimTec1_007826 COc1ccc(NC(=O)C2CCCO2)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D17 compound treatment -0.056 -0.045361 -0.1417 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.1626 -0.8509 3212044 TimTec1_007827 OC1=C(C(N(CCc2c[nH]c3ccccc23)C1=O)c4ccccn4)C(=O)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D18 compound treatment 0.25 0.26064 0.8139 0.353 0.3679 1.2326 0.313 0.30955 1.1053 1.8197 0.9864 3086874 TimTec1_007828 Cc1ccc(cc1C)c2csc3nc[nH]c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D19 compound treatment -0.267 -0.25636 -0.8006 -0.333 -0.3181 -1.0657 -0.062 -0.06545 -0.2337 -1.2124 -0.8959 1471052 TimTec1_007829 CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D20 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.6619 -0.7739 3086875 TimTec1_007830 Nc1c(c2nc3ccccc3s2)c4nc(C#N)c(C#N)nc4n1c5ccc(Cl)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D21 compound treatment -0.176 -0.16536 -0.5164 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.3801 -0.564 3212045 TimTec1_007831 COC(=O)C1=CN(C=C(C1c2cccs2)C(=O)OC)c3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D22 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.3236 0.447 3212046 TimTec1_007832 CCCNC(=O)c1ccccc1NC(=O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D23 mock treatment 0.353 0.36364 1.1356 0.529 0.5439 1.8222 0.353 0.34955 1.2481 2.4283 0.9778 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 D24 mock treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.7901 0.942 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E01 compound treatment -0.133 -0.12236 -0.3821 -0.091 -0.076096 -0.2549 -0.154 -0.15745 -0.5622 -0.6924 -0.9537 3086876 TimTec1_007833 O=C(CSc1nncc2ccccc12)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E02 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.2 -0.20345 -0.7264 -0.2225 -0.2817 3212047 TimTec1_007834 C(Cc1ccccc1)Nc2nc(cs2)c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E03 compound treatment 0.733 0.74364 2.3223 0.538 0.5529 1.8524 0.429 0.42555 1.5194 3.2875 0.9853 1261375 TimTec1_007835 CC1CCCCN1C(=O)c2c(C)onc2c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E04 compound treatment 0.2 0.21064 0.6578 0.231 0.2459 0.8239 0.143 0.13955 0.4983 1.1431 0.9803 3212048 TimTec1_007836 Cc1cc2c(=O)[nH]c(Cc3ccccc3)nc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E05 compound treatment 0.857 0.86764 2.7095 0.214 0.2289 0.7669 0.5 0.49655 1.773 3.0307 0.9108 3086877 TimTec1_007837 OC(=O)CCC(=O)N1CCNC(=O)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E06 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5573 0.8034 3212049 TimTec1_007838 C(Cn1c(nc2ccccc12)N3CCCC3)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E07 compound treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 -0.2267 -0.3192 3212050 TimTec1_007839 COc1ccccc1NC(=O)CCSc2cccc3cccnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E08 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3565 -0.7683 1217846 TimTec1_007840 COc1ccccc1C(CC(=O)O)c2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E09 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.2 0.19655 0.7018 0.9609 0.929 3212051 TimTec1_007841 CC(Sc1ccc(C)cc1)C(=O)N2CCC(CC2)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E10 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.077 0.07355 0.2626 -0.077 -0.1527 1340156 TimTec1_007842 CC(OC(=O)c1cc(C)nc2ccccc12)C(=O)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3212052 TimTec1_007843 CCOc1ccc(cc1)C2C3=C(CCCC3=O)N(CC)C4=C2C(=O)CCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E12 compound treatment 0.4 0.41064 1.2824 0.353 0.3679 1.2326 0.286 0.28255 1.0089 2.0345 0.9949 3086878 TimTec1_007844 CC(=O)N1CCn2c1nc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E13 compound treatment -0.081 -0.070361 -0.2197 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.0536 0.1549 3212053 TimTec1_007845 Cc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1631753 TimTec1_007846 CC(C)N(C(=O)Cn1nnc2ccccc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E15 compound treatment 0.733 0.74364 2.3223 0.071 0.085904 0.2878 0.154 0.15055 0.5375 1.8173 0.7569 3212054 TimTec1_007847 CN(C)C(=O)C1=C(C)NC(=O)NC1c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E16 compound treatment 0.133 0.14364 0.4486 0.231 0.2459 0.8239 0.143 0.13955 0.4983 1.0223 0.9625 3212055 TimTec1_007848 O=C(Nc1ccc2oc(nc2c1)c3cccnc3)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E17 compound treatment 0.533 0.54364 1.6977 0.286 0.3009 1.0081 0.154 0.15055 0.5375 1.8726 0.9151 1557418 TimTec1_007849 CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E18 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.9536 0.9208 3212115 TimTec1_007850 CC(c1ccccc1F)n2cc(nn2)C(=O)NCCCn3ccc(C)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E19 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.6946 0.7818 3086879 TimTec1_007851 Cc1ccc(cc1)c2csc(CC(=O)N)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E20 compound treatment 0.067 0.077639 0.2425 0.308 0.3229 1.0818 0.077 0.07355 0.2626 0.9162 0.8041 3212116 TimTec1_007852 NC1=C(C(=O)CN1c2ccccc2)c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E21 compound treatment 0.333 0.34364 1.0731 0.267 0.2819 0.9445 0.4 0.39655 1.4159 1.9823 0.9852 3086880 TimTec1_007853 FC(F)(F)c1cccc(NC(=O)CC2COc3ccccc3O2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E22 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.214 0.21055 0.7518 0.9985 0.9761 3212117 TimTec1_007854 Cc1cc(Nc2ccc(O)cc2)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E23 mock treatment 0.438 0.44864 1.4011 0.294 0.3089 1.0349 0.375 0.37155 1.3266 2.1723 0.9922 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 E24 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4359 0.8308 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F01 compound treatment 0.063 0.073639 0.23 -0.077 -0.062096 -0.208 0.429 0.42555 1.5194 0.8899 0.5739 3212118 TimTec1_007855 Fc1cnc(Nc2ccc3OCOc3c2)nc1Nc4ccc5OCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F02 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 1530427 TimTec1_007856 O=S1(=O)CC(C(C1)N2CCCCC2)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F03 compound treatment -0.111 -0.10036 -0.3134 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.7998 -0.9264 3212119 TimTec1_007857 O=C(CS(=O)(=O)Cc1ccccc1)Nc2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F04 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.9303 0.8246 1445255 TimTec1_007858 Cc1sc2ncn(Cc3ccccc3C)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F05 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0236 0.0668 3212120 TimTec1_007859 CC(C)(C)c1ccc(cc1)C(=O)NCCCn2ccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F06 compound treatment 0.133 0.14364 0.4486 0.357 0.3719 1.246 0.143 0.13955 0.4983 1.266 0.8948 3086881 TimTec1_007860 O=C(Nc1nc2ccccc2s1)C3CN(C(=O)C3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F07 compound treatment 0.571 0.58164 1.8164 0.2 0.2149 0.72 0.357 0.35355 1.2624 2.1932 0.9428 1530603 TimTec1_007861 COc1ccc(cc1)c2nc3cc(Cl)ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F08 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.2989 0.5673 3212121 TimTec1_007862 CCN1CCN(CC1)c2ccc(NC(=O)C(C)C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F09 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.6413 0.5969 3086882 TimTec1_007863 Cc1cc(NC(=O)COC(=O)c2ccccn2)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F10 compound treatment 0.2 0.21064 0.6578 0.25 0.2649 0.8875 0.267 0.26355 0.941 1.4355 0.9892 1672981 TimTec1_007864 CCOC(=O)c1sc2ncn(C(C)C(=O)OCc3ccccc3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F11 compound treatment -0.125 -0.11436 -0.3571 -0.045 -0.030096 -0.1008 0.133 0.12955 0.4626 0.0027 0.0045 3086883 TimTec1_007865 CN1CCCC(C1)OC(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.0272 0.0796 3212122 TimTec1_007866 NC(=O)c1cnn2c(cc(nc12)c3ccc(F)cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F13 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.0172 0.0577 1446085 TimTec1_007867 O=C(CCc1ccccc1)NCCc2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F14 compound treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0641 0.2046 3212123 TimTec1_007868 CCOC(=O)c1cnc2ccc(F)cc2c1NCc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F15 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 1185524 TimTec1_007869 COc1ccc(CCNc2nccc(=O)[nH]2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F16 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 0.267 0.26355 0.941 1.0918 0.9045 3086884 TimTec1_007870 O=C(Nc1nncs1)C2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F17 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.7074 0.8185 3086934 TimTec1_007871 Nc1cc(ccc1NCC2CCCO2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F18 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 0.071 0.06755 0.2412 1.0826 0.9156 1657481 TimTec1_007872 Cc1sc2ncnc(NCC(=O)O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F19 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3565 -0.7683 1451450 TimTec1_007873 CC1CC(Nc2ccc(C)cc2)c3ccc(C)cc3N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F20 compound treatment 0.813 0.82364 2.5721 0.294 0.3089 1.0349 0.2 0.19655 0.7018 2.4877 0.8698 3086935 TimTec1_007874 COc1ccc2ncc(C(=O)NC3CCCC3)c(Cl)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F21 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 -0.214 -0.21745 -0.7764 -0.0386 -0.0413 3086936 TimTec1_007875 CC1=C(C(C2=C(CCCC2=O)N1)c3ccc(Br)cc3)C(=O)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.133 -0.13645 -0.4872 -0.1037 -0.1851 3086937 TimTec1_007876 CCOC(=O)c1cc(CN2CCOCC2)c(C)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F23 mock treatment -0.133 -0.12236 -0.3821 -0.353 -0.3381 -1.1327 -0.375 -0.37845 -1.3513 -1.6547 -0.9172 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 F24 mock treatment -0.187 -0.17636 -0.5508 0.056 0.070904 0.2376 -0.187 -0.19045 -0.68 -0.5734 -0.6324 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G01 compound treatment 1.4 1.4106 3.6999 0.067 0.081904 0.2744 0.933 0.92955 3.319 4.2108 0.8459 1620505 TimTec1_007877 CCN1CC(C)C(O)(CC1C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G02 compound treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.074 -0.1842 3086938 TimTec1_007878 CN(c1nc(cs1)c2cccnc2)c3ccc(O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G03 compound treatment 0.313 0.32364 1.0107 0.471 0.4859 1.6279 0.235 0.23155 0.8268 2.0007 0.9587 1423365 TimTec1_007879 COc1ccc(CC(=O)Nc2nccs2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G04 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 0.467 0.46355 1.6551 1.5843 0.8664 1877456 TimTec1_007880 COc1cc(OC)c(cc1OC)C(=O)N2CCN(CC2)c3ccccc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G05 compound treatment 0.056 0.066639 0.2081 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.5 0.9336 3086939 TimTec1_007881 CCOC(=O)Cn1cnc2ccccc2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G06 compound treatment 0.353 0.36364 1.1356 0.118 0.1329 0.4453 0.25 0.24655 0.8803 1.421 0.9446 3212124 TimTec1_007882 CC(c1ccc(C)cc1)n2cc(nn2)C(=O)NCC3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G07 compound treatment 0.375 0.38564 1.2043 0.75 0.7649 2.5627 0.0 -0.0034497 -0.0123 2.1677 0.7656 3086940 TimTec1_007883 Cn1nnc2cc(ccc12)C(=O)NC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G08 compound treatment 0.0 0.010639 0.0332 0.375 0.3899 1.3063 0.267 0.26355 0.941 1.3167 0.8177 3212125 TimTec1_007884 CC(C(=O)NCCN1CCOCC1)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G09 compound treatment 0.688 0.69864 2.1818 0.688 0.7029 2.3549 1.067 1.0636 3.6793 4.7435 0.9714 3086941 TimTec1_007885 CC(Sc1ccc(Cl)cc1)C(=O)NCc2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G10 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.4639 0.7965 1356547 TimTec1_007886 CC(OC(=O)c1ccc2ccccc2n1)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G11 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 -0.0768 -0.1994 3086942 TimTec1_007887 O=C(Cn1c(=O)sc2ccccc12)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G12 compound treatment -0.312 -0.30136 -0.9411 -0.103 -0.088096 -0.2951 -0.2 -0.20345 -0.7264 -1.1332 -0.9251 3212126 TimTec1_007888 OC(=O)CCc1c(cc2ccccn12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G13 compound treatment 0.5 0.51064 1.5947 0.25 0.2649 0.8875 -0.2 -0.20345 -0.7264 1.0137 0.5161 3086943 TimTec1_007889 Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G14 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.125 0.12155 0.434 0.815 0.7837 3212127 TimTec1_007890 O(c1ccccc1)c2ccc(cc2)n3cnnn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G15 compound treatment -0.118 -0.10736 -0.3353 -0.158 -0.1431 -0.4794 -0.111 -0.11445 -0.4086 -0.7063 -0.9897 3212128 TimTec1_007891 CCCNC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G16 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.5437 -0.9261 3086944 TimTec1_007892 CC(C)C(=O)Nc1ccc(cc1)c2nc3cc(Cl)ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G17 compound treatment 0.118 0.12864 0.4017 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.5136 0.969 1141486 TimTec1_007893 COc1ccc(cc1)c2csc(n2)C(=C3CCCCC3)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G18 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 -0.187 -0.19045 -0.68 -0.3475 -0.3983 3086945 TimTec1_007894 CC(c1ccc(F)cc1)n2cc(nn2)C(=O)NCCN(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G19 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.1796 -0.8487 1848000 TimTec1_007895 Cc1cccc(NC(=O)CSc2ccccn2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4493 0.8153 1391065 TimTec1_007896 OC(=O)C1CCCN1c2ncnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G21 compound treatment -0.067 -0.056361 -0.176 0.25 0.2649 0.8875 0.2 0.19655 0.7018 0.816 0.7126 3086946 TimTec1_007897 CCOc1ccc(cc1)c2cnc(N)s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G22 compound treatment 0.071 0.081639 0.2549 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.6126 0.959 1231110 TimTec1_007898 Clc1ccc(cc1)C(=O)Cn2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G23 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.5539 -0.771 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 G24 mock treatment -0.125 -0.11436 -0.3571 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 -0.1982 -0.4016 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H01 compound treatment 0.071 0.081639 0.2549 0.056 0.070904 0.2376 0.214 0.21055 0.7518 0.7184 0.867 3212129 TimTec1_007899 Oc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H02 compound treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 -0.1622 -0.5337 1270407 TimTec1_007900 CN(C1CCS(=O)(=O)C1)C(=O)c2ccccc2C(=O)N(C)C3CCS(=O)(=O)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H03 compound treatment 0.333 0.34364 1.0731 0.105 0.1199 0.4017 0.188 0.18455 0.6589 1.232 0.932 3086947 TimTec1_007901 CCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccnn3C)sc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H04 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.1873 -0.5396 1714833 TimTec1_007902 COC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H05 compound treatment 0.526 0.53664 1.6759 0.056 0.070904 0.2376 0.471 0.46755 1.6694 2.0685 0.8701 1510758 TimTec1_007903 Fc1cccc(c1)C(=O)OCCN2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H06 compound treatment 0.235 0.24564 0.7671 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 0.1242 0.1324 1201896 TimTec1_007904 COc1cccc(c1)C2C3=C(CC(C)(C)CC3=O)NC4=C2C(=O)CC(C)(C)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H07 compound treatment 0.25 0.26064 0.8139 0.059 0.073904 0.2476 0.25 0.24655 0.8803 1.1211 0.9158 1221015 TimTec1_007905 Clc1ccc(SCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H08 compound treatment -0.118 -0.10736 -0.3353 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.1512 0.2173 3212130 TimTec1_007906 COc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H09 compound treatment 0.471 0.48164 1.5041 0.375 0.3899 1.3063 0.313 0.30955 1.1053 2.2607 0.9923 3212131 TimTec1_007907 COC(=O)c1c(C)n(Cc2ccccc2)c3ccc(O)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H10 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.4226 0.5789 1197980 TimTec1_007908 CC(C(=O)O)n1cnc2sc(C)c(C)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H11 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.0874 -0.2432 3212132 TimTec1_007909 Cn1c(nc2cc(N)ccc12)c3ccc4nc([nH]c4c3)c5ccc(N)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H12 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.133 0.12955 0.4626 1.0177 0.988 3086948 TimTec1_007910 OC(=O)CCCn1nc(c2CCCCCc21)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H13 compound treatment 0.533 0.54364 1.6977 0.0 0.014904 0.0499 0.4 0.39655 1.4159 1.8265 0.826 1451319 TimTec1_007911 NC(=O)c1cc(sc1NC(=O)c2ccco2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.313 0.30955 1.1053 0.6861 0.6199 3086949 TimTec1_007912 CC1=C(C(c2cccnc2)n3nnnc3N1)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H15 compound treatment 0.167 0.17764 0.5547 0.4 0.4149 1.3901 0.294 0.29055 1.0374 1.7218 0.9455 1397485 TimTec1_007913 CC1CN(Cc2ccc(C#N)cc2Cl)CC(C)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H16 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.3557 0.3795 3086950 TimTec1_007914 Cc1nn(c2ccc(C)c(C)c2)c3oc(=O)cc(C)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H17 compound treatment 0.611 0.62164 1.9413 0.222 0.2369 0.7937 0.375 0.37155 1.3266 2.345 0.9449 3212198 TimTec1_007915 Clc1ccc(cc1)N2C(=O)CC(SCc3nc4ccccc4[nH]3)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H18 compound treatment -0.118 -0.10736 -0.3353 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.3968 0.3647 1414950 TimTec1_007916 CCc1ccc(cc1)c2csc3ncn(CC(=O)N)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H19 compound treatment 0.294 0.30464 0.9514 0.111 0.1259 0.4218 -0.187 -0.19045 -0.68 0.4002 0.3219 1788367 TimTec1_007917 Cc1cc(C)nc(NS(=O)(=O)c2ccc(cc2)n3cccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H20 compound treatment 0.211 0.22164 0.6922 0.222 0.2369 0.7937 0.313 0.30955 1.1053 1.496 0.9799 3212199 TimTec1_007918 COc1ccc2ncc(C(=O)N3CCOCC3)c(Cl)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H21 compound treatment -0.176 -0.16536 -0.5164 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.654 -0.9232 3086951 TimTec1_007919 OC(=O)C1CC(=O)N=C(Nc2nc3ccccc3s2)N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3212200 TimTec1_007920 CC(C)(C)NC(=O)c1ccc2snnc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H23 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 0.023 0.0379 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 H24 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 -0.0768 -0.1994 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I01 compound treatment -0.375 -0.36436 -1.1379 -0.231 -0.2161 -0.724 -0.214 -0.21745 -0.7764 -1.5232 -0.9788 3086952 TimTec1_007921 CC1CN(Cc2ccccc2)C(C)CC1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I02 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1162910 TimTec1_007922 CNC(=O)c1c(O)c2cccc3CCCn(c1=O)c32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I03 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4454 0.9965 1008293 TimTec1_007923 CCN(CC)C(=O)c1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I04 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 0.9547 0.7931 1846984 TimTec1_007924 CCc1nnc(NC(=O)c2sc3nc4CCCCc4cc3c2N)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I05 compound treatment 0.067 0.077639 0.2425 0.286 0.3009 1.0081 0.286 0.28255 1.0089 1.3045 0.9017 1303764 TimTec1_007925 Brc1ccc2ncnc(NCC3CCCO3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I06 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.6012 0.7472 3086953 TimTec1_007926 CC(c1ccc(C)cc1)n2cc(nn2)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I07 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.6676 0.7869 3212201 TimTec1_007927 Cn1nnc2cc(ccc12)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I08 compound treatment 0.143 0.15364 0.4798 0.154 0.1689 0.5659 0.308 0.30455 1.0874 1.2315 0.9355 3212202 TimTec1_007928 CC(C(=O)NCCCn1ccnc1)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I09 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 3086954 TimTec1_007929 CCC(=O)c1cn(CC(=O)NC2CCCCC2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I10 compound treatment -0.133 -0.12236 -0.3821 0.308 0.3229 1.0818 -0.077 -0.08045 -0.2872 0.2381 0.2013 1690696 TimTec1_007930 COc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I11 compound treatment 0.533 0.54364 1.6977 0.294 0.3089 1.0349 0.125 0.12155 0.434 1.8283 0.8984 3086955 TimTec1_007931 O=S1(=O)N=C(Nc2nc(cs2)c3ccccc3)c4ccccc41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I12 compound treatment 0.267 0.27764 0.867 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.6364 0.7057 3212203 TimTec1_007932 C(c1ccccc1)n2c(nc3ccccc23)C4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I13 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 0.154 0.15055 0.5375 0.1978 0.3382 1152223 TimTec1_007933 COc1ccc(NC(=O)c2ccco2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I14 compound treatment -0.333 -0.32236 -1.0067 0.143 0.1579 0.529 -0.2 -0.20345 -0.7264 -0.6952 -0.5152 3212204 TimTec1_007934 CCOC(=O)C1=C(C)N(CC=C)C(=O)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I15 compound treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 0.571 0.56755 2.0265 1.7823 0.7869 3212205 TimTec1_007935 COc1cc(C#N)ccc1OCc2nc(no2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I16 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.2374 -0.3814 3086956 TimTec1_007936 CCC(=O)Nc1ccc(cc1)c2cc3ccccc3oc2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I17 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.6963 0.8422 1481021 TimTec1_007937 CC1(C)C2CCC(C2)(C(=O)N3CCOCC3)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I18 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.5562 0.9601 1184905 TimTec1_007938 COC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I19 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.8154 0.807 1216188 TimTec1_007939 CC(C)c1cccc(C(C)C)c1NC(=O)Cc2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I20 compound treatment 0.071 0.081639 0.2549 -0.133 -0.1181 -0.3957 0.077 0.07355 0.2626 0.0704 0.1306 3212206 TimTec1_007940 O=C(OCCNc1nc(nc2ccccc12)c3ccccc3)c4ccncc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3086957 TimTec1_007941 CC(C)NC(=O)C1(CCOCC1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I22 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.167 0.16355 0.584 0.275 0.3667 3212207 TimTec1_007942 CC(c1ccccc1)n2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I23 mock treatment 0.333 0.34364 1.0731 0.25 0.2649 0.8875 0.188 0.18455 0.6589 1.5124 0.9817 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 I24 mock treatment 0.133 0.14364 0.4486 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.751 0.9276 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J01 compound treatment 0.059 0.069639 0.2175 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4045 0.7474 3086958 TimTec1_007943 CC1CCc2cc(F)cc3c(O)c(C(=O)Nc4ccccn4)c(=O)n1c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J02 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.214 0.21055 0.7518 0.2248 0.2644 1219265 TimTec1_007944 NC(=O)Cc1cc2ccccc2n1Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J03 compound treatment -0.125 -0.11436 -0.3571 -0.111 -0.096096 -0.3219 0.267 0.26355 0.941 0.1512 0.1431 1539977 TimTec1_007945 COc1ccc(NC2CS(=O)(=O)CC2NCc3ccco3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J04 compound treatment -0.467 -0.45636 -1.4252 -0.2 -0.1851 -0.6201 -0.625 -0.62845 -2.2439 -2.4764 -0.9072 1153064 TimTec1_007946 CCC(C(=O)OC)n1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J05 compound treatment 0.529 0.53964 1.6852 0.786 0.8009 2.6833 0.4 0.39655 1.4159 3.3396 0.9623 3212208 TimTec1_007947 COc1ccc(cc1)C(=O)OC2CCN(C)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3086959 TimTec1_007948 COC(=O)c1sc(NC(=O)c2ccccc2)c(C#N)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J07 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0871 -0.4458 1262960 TimTec1_007949 COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J08 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.2989 0.5673 3212209 TimTec1_007950 CCc1ccc(cc1)C(=O)Nc2nnn(CC)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J09 compound treatment 0.333 0.34364 1.0731 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.6581 0.5909 3086960 TimTec1_007951 Cc1cc(N)n2nc(cc2n1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J10 compound treatment 0.25 0.26064 0.8139 0.467 0.4819 1.6145 0.133 0.12955 0.4626 1.6691 0.8943 1408804 TimTec1_007952 NC(=O)Cn1cnc2sc3CCCc3c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J11 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.5539 -0.771 3086961 TimTec1_007953 COc1ccc(OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5cccs5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J12 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.917 -0.9593 3087005 TimTec1_007954 C(Nc1ccccn1)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J13 compound treatment 0.813 0.82364 2.5721 0.2 0.2149 0.72 0.2 0.19655 0.7018 2.3059 0.835 1398714 TimTec1_007955 CCOc1ccc(cc1)c2csc(NC(=O)CC)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J14 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.534 0.965 3087006 TimTec1_007956 Clc1ccc(CC(=O)NCCCn2ccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J15 compound treatment 0.235 0.24564 0.7671 1.188 1.2029 3.6976 0.2 0.19655 0.7018 2.9829 0.7766 3087007 TimTec1_007957 CC1(CC1)c2ccccc2NC(=O)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J16 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.473 0.8207 3087008 TimTec1_007958 C(N1CCCCC1)c2cn3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J17 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.3251 0.5861 1535568 TimTec1_007959 COc1ccccc1OCc2nc(no2)c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J18 compound treatment -0.187 -0.17636 -0.5508 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.3733 0.3658 1410331 TimTec1_007960 COc1ccc(CCN2CC(=O)C(=C2N)c3nc4ccccc4s3)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J19 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 0.3636 0.3975 3087009 TimTec1_007961 Cc1ccc(O)c(NC(=O)c2cccs2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J20 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.6298 0.744 3087010 TimTec1_007962 Cc1c(sc2ncn(C)c(=O)c12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J21 compound treatment 0.533 0.54364 1.6977 -0.267 -0.2521 -0.8446 0.133 0.12955 0.4626 0.7596 0.3892 3212210 TimTec1_007963 Cn1c(NC2CC(=O)N(C2=O)c3ccc(Cl)cc3Cl)cc(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J22 compound treatment 0.2 0.21064 0.6578 0.188 0.2029 0.6798 0.2 0.19655 0.7018 1.1774 0.9997 3087011 TimTec1_007964 Cc1c(sc2nc[nH]c(=O)c12)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J23 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.1808 0.485 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 J24 mock treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 0.067 0.06355 0.2269 -0.2504 -0.3427 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K01 compound treatment -0.357 -0.34636 -1.0816 -0.231 -0.2161 -0.724 -0.357 -0.36045 -1.287 -1.7855 -0.9755 3212211 TimTec1_007965 CC(=O)Nc1ccccc1c2ccc(C)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K02 compound treatment -0.176 -0.16536 -0.5164 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.1546 -0.2671 1741002 TimTec1_007966 Oc1c(C(=O)Nc2ccc(Cl)cc2Cl)c(=O)n(Cc3ccco3)c4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K03 compound treatment 0.353 0.36364 1.1356 0.789 0.8039 2.6933 0.0 -0.0034497 -0.0123 2.2035 0.7539 3087012 TimTec1_007967 O=C(Nc1nncs1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K04 compound treatment -0.056 -0.045361 -0.1417 0.278 0.2929 0.9813 0.125 0.12155 0.434 0.7353 0.6794 3212212 TimTec1_007968 CCOc1cc(cc(OCC)c1OCC)c2nc(no2)c3ccc(C)nc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K05 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.313 0.30955 1.1053 1.028 0.8471 3087013 TimTec1_007969 CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCCCN(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K06 compound treatment -0.25 -0.23936 -0.7475 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.6679 -0.8304 3212213 TimTec1_007970 Clc1ccccc1Cn2c(=O)oc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K07 compound treatment 0.313 0.32364 1.0107 0.5 0.5149 1.7251 0.5 0.49655 1.773 2.6031 0.9741 1136632 TimTec1_007971 Clc1ccc(C(=O)C(C#N)c2nc3ccccc3[nH]2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K08 compound treatment 0.4 0.41064 1.2824 0.333 0.3479 1.1656 0.857 0.85355 3.0476 3.1729 0.905 3212214 TimTec1_007972 O=C(NCCCn1ccnc1)c2cc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K09 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1463 0.3236 3212215 TimTec1_007973 CCC(=O)c1cn(CC(=O)N2CCCC2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K10 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.3164 0.8597 3087014 TimTec1_007974 C=CCc1cccc2cc(C(=O)NCC3CCCO3)c(=O)oc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K11 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.4263 0.6616 1305056 TimTec1_007975 Clc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3087015 TimTec1_007976 CC(C)OC(=O)Cn1c(=O)oc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K13 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.2719 0.3995 3212285 TimTec1_007977 O=C(Cc1ccccc1)N2CCC(CC2)C(=O)NC3CCCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K14 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 -0.0492 -0.1187 3087016 TimTec1_007978 CCc1nn2cc(nc2s1)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K15 compound treatment 0.235 0.24564 0.7671 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.9605 0.9246 3212286 TimTec1_007979 Clc1ccccc1OCC(=O)N2CCc3ccccc3C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K16 compound treatment 0.188 0.19864 0.6203 -0.053 -0.038096 -0.1276 0.188 0.18455 0.6589 0.6649 0.7275 1268638 TimTec1_007980 CCCC(=O)Nc1ccc(cc1)c2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K17 compound treatment 0.294 0.30464 0.9514 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.9346 0.7993 3212287 TimTec1_007981 OC(=O)c1cccnc1c2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K18 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.2881 -0.5133 1430476 TimTec1_007982 COC(=O)c1cc(sc1NC(=O)C2CCCO2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K19 compound treatment 0.438 0.44864 1.4011 0.813 0.8279 2.7737 0.25 0.24655 0.8803 2.9186 0.9036 1234211 TimTec1_007983 CCN(CC)C(=O)COc1cc2oc(=O)cc(CC)c2cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K20 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.1745 -0.3926 3212288 TimTec1_007984 O=C(Cc1ccccc1)Nc2nnc(s2)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K21 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.133 0.12955 0.4626 1.024 0.9423 3087017 TimTec1_007985 O=C(Nc1ccc2OCCOc2c1)C3(CCOCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 3212289 TimTec1_007986 O=C(COC(=O)c1cnccn1)c2ccc3CCCCc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K23 mock treatment 0.438 0.44864 1.4011 0.353 0.3679 1.2326 0.375 0.37155 1.3266 2.2865 0.9986 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 K24 mock treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.5953 0.6122 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L01 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.1925 -0.6896 3212290 TimTec1_007987 Clc1ccc(cc1)N2C(=O)C=C(N3CCOCC3)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L02 compound treatment 0.0 0.010639 0.0332 0.5 0.5149 1.7251 0.063 0.05955 0.2126 1.1379 0.6546 3087018 TimTec1_007988 C(N1CCC(CC1)N2CCCCC2)c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L03 compound treatment 0.167 0.17764 0.5547 -0.167 -0.1521 -0.5096 0.333 0.32955 1.1767 0.7054 0.5049 3212291 TimTec1_007989 O=C(NC1CCS(=O)(=O)C1)c2ccc(C#N)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L04 compound treatment 0.111 0.12164 0.3799 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.3494 0.7795 1181051 TimTec1_007990 Cc1c(sc2ncn(CC(=O)N)c(=O)c12)C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L05 compound treatment 0.389 0.39964 1.248 0.278 0.2929 0.9813 0.059 0.05555 0.1983 1.4016 0.876 3212292 TimTec1_007991 CN1CCC(CC1)OC(=O)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L06 compound treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.0439 -0.1489 1548607 TimTec1_007992 COC(=O)c1sc(NC(=O)COc2ccc(OC)cc2)c(C#N)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L07 compound treatment 0.118 0.12864 0.4017 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 0.2752 0.5795 1562684 TimTec1_007993 COc1ccccc1CNC(=O)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L08 compound treatment 0.111 0.12164 0.3799 0.118 0.1329 0.4453 0.333 0.32955 1.1767 1.1557 0.8794 3212293 TimTec1_007994 O=C(Nc1cccc2ncccc12)c3cc4ccccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L09 compound treatment 0.118 0.12864 0.4017 0.063 0.077904 0.261 0.25 0.24655 0.8803 0.8909 0.8889 3087019 TimTec1_007995 Cc1cc2ncc(C(=O)Nc3ccccc3)c(C)n2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L10 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.188 0.18455 0.6589 0.6702 0.8281 1358839 TimTec1_007996 O=c1n(Cc2ccccc2)cnc3sc4CCCCc4c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L11 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.0669 0.1368 3087020 TimTec1_007997 OC(=O)c1cccc(NCc2ccc3OCOc3c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L12 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.6056 0.6257 3212294 TimTec1_007998 CCOc1ccc2nc(Nc3ncc4C(=O)CCCc4n3)nc(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L13 compound treatment 0.278 0.28864 0.9014 -0.118 -0.1031 -0.3454 0.188 0.18455 0.6589 0.7014 0.6002 1728999 TimTec1_007999 CC(Nc1ncnc2ccccc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L14 compound treatment 0.118 0.12864 0.4017 0.167 0.1819 0.6094 -0.059 -0.06245 -0.223 0.4551 0.5962 3087021 TimTec1_008000 CCCC(C)C(=O)Nc1nnc(C)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L15 compound treatment 0.05 0.060639 0.1894 -0.095 -0.080096 -0.2683 0.25 0.24655 0.8803 0.4627 0.4924 3212295 TimTec1_008001 COc1cc(cc(OC)c1OC)C(=O)OC2CSCC2NC(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L16 compound treatment -0.111 -0.10036 -0.3134 0.444 0.4589 1.5375 0.313 0.30955 1.1053 1.3448 0.7007 1295031 TimTec1_008002 Cc1ccc(cc1)c2csc3ncn(CC=C)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L17 compound treatment 0.833 0.84364 2.6346 0.579 0.5939 1.9898 0.235 0.23155 0.8268 3.1472 0.9247 3212296 TimTec1_008003 Nc1nnnn1NCc2ccc(OCC=C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L18 compound treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 0.188 0.18455 0.6589 0.2254 0.3106 1488995 TimTec1_008004 CC(NC(=O)c1ccc2[nH]cnc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L19 compound treatment 0.294 0.30464 0.9514 0.389 0.4039 1.3532 0.188 0.18455 0.6589 1.711 0.9609 1871879 TimTec1_008005 CCNc1nnc(s1)c2ccccc2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L20 compound treatment 0.529 0.53964 1.6852 0.625 0.6399 2.1439 0.467 0.46355 1.6551 3.1663 0.9926 3212297 TimTec1_008006 COc1ccccc1NC(=O)Cn2cnc3sc(C(=O)OC(C)C)c(C)c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L21 compound treatment 0.118 0.12864 0.4017 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.724 0.9227 1191843 TimTec1_008007 CC(=O)Nc1cc2nn(nc2cc1C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L22 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.059 -0.06245 -0.223 0.1547 0.3745 3212298 TimTec1_008008 NC(=O)Cn1cc(C(=O)c2ccccc2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L23 mock treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 0.063 0.05955 0.2126 -0.3128 -0.3831 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 L24 mock treatment 0.2 0.21064 0.6578 0.294 0.3089 1.0349 0.188 0.18455 0.6589 1.3577 0.9753 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M01 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 0.154 0.15055 0.5375 0.1978 0.3382 3087022 TimTec1_008009 COC(=O)C1C2OC3(CN(C(c4ccccc4)c5ccccc5)C(=O)C13)C=C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M02 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.2 0.19655 0.7018 0.7113 0.8933 3212299 TimTec1_008010 CCc1cc2c(NC3CCCC3)ncnc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M03 compound treatment -0.158 -0.14736 -0.4602 -0.032 -0.017096 -0.0573 0.0 -0.0034497 -0.0123 -0.3059 -0.6593 3212300 TimTec1_008011 O=C(NCC1CCCO1)C2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M04 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 -0.088 -0.09145 -0.3265 0.4967 0.5488 3087023 TimTec1_008012 CCOc1nc(C)ccc1c2noc(n2)c3cccc(C)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M05 compound treatment 0.25 0.26064 0.8139 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.6285 0.6582 3212301 TimTec1_008013 Fc1ccc(cc1)C(=O)OCC(=O)Nc2sc3CCCc3c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M06 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.5223 0.6013 3087024 TimTec1_008014 FC(F)(F)Oc1ccc(NC(=O)C2=NCCN2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M07 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.286 0.28255 1.0089 1.1537 0.9141 1398079 TimTec1_008015 COc1ccc(NC(=O)C(C)NC(=O)c2ccccc2NC(=O)c3ccco3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M08 compound treatment 0.357 0.36764 1.1481 0.6 0.6149 2.0601 1.143 1.1396 3.8081 4.0509 0.9044 3212302 TimTec1_008016 CC(C(=O)N1CCCCCC1)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M09 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.8313 0.9312 3087025 TimTec1_008017 CCC(=O)c1cn(CC(=O)N2CCc3ccccc23)c4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M10 compound treatment 0.878 0.88864 2.7751 1.213 1.2279 3.7336 0.841 0.83755 2.9905 5.4844 0.9917 3212303 TimTec1_008018 Clc1ccc2oc(=O)c(cc2c1)C(=O)NCCC3=CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M11 compound treatment 0.267 0.27764 0.867 0.375 0.3899 1.3063 0.133 0.12955 0.4626 1.5218 0.931 3087026 TimTec1_008019 O=S1(=O)N=C(NCc2ccco2)c3ccccc31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 0.0868 0.1502 3212304 TimTec1_008020 CCc1ccc(NC(=O)CCc2ccc(C)o2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M13 compound treatment -0.077 -0.066361 -0.2072 -0.167 -0.1521 -0.5096 0.077 0.07355 0.2626 -0.2622 -0.4302 3087027 TimTec1_008021 CN1CCN(CC1)C(=O)CNS(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M14 compound treatment -0.041 -0.030361 -0.0948 0.214 0.2289 0.7669 -0.143 -0.14645 -0.5229 0.0861 0.0923 3212305 TimTec1_008022 Cc1nc2ccc(cc2nc1C)C(=O)OCC(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M15 compound treatment 0.15 0.16064 0.5017 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.6061 0.8551 3087028 TimTec1_008023 Fc1ccc(cc1)C(=O)COC(=O)Cc2c[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M16 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 1683207 TimTec1_008024 COc1ccc(cc1OC)n2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M17 compound treatment 0.1 0.11064 0.3455 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.6456 0.97 1652913 TimTec1_008025 CN(C(=O)CCc1nc2ccccc2s1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M18 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 -0.267 -0.27045 -0.9657 -0.526 -0.5192 1732533 TimTec1_008026 CCOC(=O)c1cnc2ccccc2c1NCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M19 compound treatment -0.067 -0.056361 -0.176 0.571 0.5859 1.963 0.067 0.06355 0.2269 1.1627 0.5861 1566325 TimTec1_008027 CCOC(=O)C1CCN(CC1)c2ncnc3n(ncc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M20 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.5992 -0.7033 3087029 TimTec1_008028 Oc1c2CN(Cc3ccccc3)CCc2nc4nnnn14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M21 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.267 0.26355 0.941 1.1445 0.8297 3212306 TimTec1_008029 Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M22 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.222 -0.22545 -0.805 -0.5285 -0.6427 3087030 TimTec1_008030 CCC(=O)Nc1ccc2nc([nH]c2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M23 mock treatment 0.2 0.21064 0.6578 0.294 0.3089 1.0349 0.267 0.26355 0.941 1.5206 0.9837 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 M24 mock treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.3218 0.5928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N01 compound treatment -0.059 -0.048361 -0.151 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.4692 -0.8704 1344636 TimTec1_008031 Cc1ccc2n3CCN(C4CCO4)C5CCCc(c53)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N02 compound treatment 0.063 0.073639 0.23 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 -0.0943 -0.1348 1223236 TimTec1_008032 CCCC(=O)c1cn(CC(=O)OC)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N03 compound treatment 0.118 0.12864 0.4017 0.333 0.3479 1.1656 0.133 0.12955 0.4626 1.1719 0.89 3212369 TimTec1_008033 O=c1sc2ccccc2n1Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N04 compound treatment -0.067 -0.056361 -0.176 -0.308 -0.2931 -0.982 0.071 0.06755 0.2412 -0.5293 -0.5157 1413258 TimTec1_008034 CC1CCN(CC1)C(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N05 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.106 -0.2715 3087031 TimTec1_008035 O=C(Cc1ccccc1)OCCN2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N06 compound treatment 0.25 0.26064 0.8139 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 0.208 0.2372 1462249 TimTec1_008036 O=c1[nH]c2ccc(Oc3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N07 compound treatment 0.467 0.47764 1.4916 0.286 0.3009 1.0081 0.286 0.28255 1.0089 2.0257 0.9816 1786652 TimTec1_008037 O=C(C1COc2ccccc2O1)N3CCc4ccccc4C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N08 compound treatment 0.875 0.88564 2.7658 0.688 0.7029 2.3549 0.467 0.46355 1.6551 3.912 0.98 3087059 TimTec1_008038 COC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 3087060 TimTec1_008039 CCc1cc(=O)n2nc(C)c(c3ccccc3OC)c2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N10 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.199 -0.4071 3087061 TimTec1_008040 CCOC(=O)c1sc2ncn(CC(=O)OC)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N11 compound treatment 0.067 0.077639 0.2425 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.2047 -0.4166 3087062 TimTec1_008041 CCCn1nnnc1NCc2ccc(cc2)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N12 compound treatment 0.059 0.069639 0.2175 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.3073 -0.3996 3087063 TimTec1_008042 Cn1ncc2c(Nc3ccccc3)ncnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N13 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4222 0.9961 3087064 TimTec1_008043 Clc1ccc(OCCCC(=O)N2CCCCCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N14 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 -0.133 -0.13645 -0.4872 -0.0959 -0.1693 3087065 TimTec1_008044 Fc1cccc(c1)C(=O)Nc2ncccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N15 compound treatment 0.176 0.18664 0.5829 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.4774 0.5928 3087066 TimTec1_008045 Cc1ccc(cc1)C2CC(=C3C(Nc4ccccc4N=C3C2)c5cccnc5)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N16 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.267 0.26355 0.941 0.454 0.4728 1678072 TimTec1_008046 COC(=O)C(C)n1cnc2scc(c3ccc(OC)cc3)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N17 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.143 0.13955 0.4983 -0.0617 -0.0907 3087067 TimTec1_008047 OC(=O)CCCC(=O)Nc1cccc(NC(=O)c2ccco2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N18 compound treatment -0.133 -0.12236 -0.3821 -0.286 -0.2711 -0.9082 -0.143 -0.14645 -0.5229 -1.0469 -0.9385 1723066 TimTec1_008048 CCCOC(=O)Nc1sc2CCCc2c1C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N19 compound treatment 0.357 0.36764 1.1481 0.357 0.3719 1.246 0.231 0.22755 0.8125 1.8513 0.9853 3212370 TimTec1_008049 CC1=C(C(C2=C(CCCC2=O)N1)c3ccc(cc3)C(F)(F)F)C(=O)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 3087068 TimTec1_008050 O=C(Nc1ccc(cc1)N2CCOCC2)c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N21 compound treatment 0.313 0.32364 1.0107 -0.067 -0.052096 -0.1745 0.286 0.28255 1.0089 1.0652 0.7404 3087069 TimTec1_008051 Brc1ccc(COC(=O)c2cccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N22 compound treatment 0.2 0.21064 0.6578 0.533 0.5479 1.8356 0.25 0.24655 0.8803 1.9478 0.9104 3212371 TimTec1_008052 COc1cc2c(C(=O)O)c(C)n(C)c2cc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N23 mock treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 -0.17 -0.3785 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 N24 mock treatment -0.118 -0.10736 -0.3353 -0.125 -0.1101 -0.3689 -0.125 -0.12845 -0.4586 -0.6713 -0.9911 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O01 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.3169 0.8637 3212372 TimTec1_008053 CCOC(=O)C1C2OC3(CN(Cc4ccc(C)cc4)C(=O)C13)C=C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O02 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.5112 0.7575 1226227 TimTec1_008054 COc1ccccc1OCCN2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O03 compound treatment 0.176 0.18664 0.5829 -0.111 -0.096096 -0.3219 -0.167 -0.17045 -0.6086 -0.2007 -0.2225 1257135 TimTec1_008055 CC(C)(C)C(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O04 compound treatment -0.316 -0.30536 -0.9536 -0.222 -0.2071 -0.6938 -0.067 -0.07045 -0.2515 -1.0964 -0.9092 3087070 TimTec1_008056 COCC(=O)N(Cc1cc2cccc(C)c2nc1O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O05 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1922 0.4158 1217386 TimTec1_008057 COc1ccccc1c2coc3c(CN(C)C4CCCCC4)c(O)ccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O06 compound treatment 0.105 0.11564 0.3611 0.053 0.067904 0.2275 0.063 0.05955 0.2126 0.4626 0.9701 1319384 TimTec1_008058 C=CCn1c(CNC(=O)c2ccccc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O07 compound treatment 0.118 0.12864 0.4017 0.294 0.3089 1.0349 0.125 0.12155 0.434 1.08 0.9061 1357487 TimTec1_008059 Cc1ccc(cc1)c2csc3ncnc(NCCO)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O08 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.5786 -0.9267 3087071 TimTec1_008060 Cc1sc(c(C(=O)O)c1C)n2cccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O09 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.518 0.782 3212373 TimTec1_008061 CCC(=O)c1cn(Cc2ccccc2C#N)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O10 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.133 0.12955 0.4626 -0.0718 -0.0927 3087072 TimTec1_008062 COc1ccc2oc(=O)c(cc2c1)C(=O)NC3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O11 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.7396 0.9991 3212374 TimTec1_008063 CCc1ccccc1NC(=O)Cn2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O12 compound treatment -0.4 -0.38936 -1.2159 -0.333 -0.3181 -1.0657 -0.5 -0.50345 -1.7976 -2.3551 -0.9741 3087073 TimTec1_008064 COC(=O)Cn1c(=O)sc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O13 compound treatment 0.143 0.15364 0.4798 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4283 0.7747 3212375 TimTec1_008065 Cc1nc2ccccc2c(=O)n1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O14 compound treatment 0.059 0.069639 0.2175 -0.222 -0.2071 -0.6938 0.125 0.12155 0.434 -0.0245 -0.0289 3087074 TimTec1_008066 O=C(COC(=O)c1ccncc1)c2ccc3ccccc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O15 compound treatment 0.588 0.59864 1.8695 -0.059 -0.044096 -0.1477 0.056 0.05255 0.1876 1.1024 0.5849 3212376 TimTec1_008067 CN(C)c1ncnc2sc(C)c(C)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O16 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.688 0.68455 2.4442 1.6593 0.6707 1595494 TimTec1_008068 C(C1COc2ccccc2N1)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O17 compound treatment 0.059 0.069639 0.2175 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.7851 0.9231 1719142 TimTec1_008069 CC1(C)C2(C)CCC1(CC2=O)C(=O)Nc3ccc(Cl)cn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O18 compound treatment 0.368 0.37864 1.1824 0.211 0.2259 0.7568 0.235 0.23155 0.8268 1.597 0.9802 3212377 TimTec1_008070 Cc1cc(Cl)ccc1NC(=O)COC(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O19 compound treatment 0.176 0.18664 0.5829 -0.12 -0.1051 -0.3521 -0.05 -0.05345 -0.1908 0.023 0.0326 3212378 TimTec1_008071 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O20 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.125 0.12155 0.434 0.8876 0.9743 3087075 TimTec1_008072 C(N1CCCCCC1)c2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O21 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.7969 0.9328 3212379 TimTec1_008073 CCOC(=O)N1CCC2(CC1)C(=C(N)OC3=C2C(=O)CCC3)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O22 compound treatment 0.438 0.44864 1.4011 0.412 0.4269 1.4303 0.438 0.43455 1.5516 2.5305 0.999 3087076 TimTec1_008074 CC(C)c1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O23 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 O24 mock treatment 0.118 0.12864 0.4017 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.3914 0.6395 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P01 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.004 -0.0066 3212380 TimTec1_008075 CCOCC(=O)N1CCc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P02 compound treatment -0.062 -0.051361 -0.1604 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.3939 -0.7372 3212381 TimTec1_008076 NC1=C(C#N)C2(CCN(Cc3ccccc3)CC2)C(=C4Nc5ccccc5N41)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P03 compound treatment 0.278 0.28864 0.9014 -0.158 -0.1431 -0.4794 -0.562 -0.56545 -2.019 -0.922 -0.4075 1118497 TimTec1_008077 OC1CS(=O)(=O)CC1Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P04 compound treatment 0.235 0.24564 0.7671 0.889 0.9039 3.0283 0.438 0.43455 1.5516 3.0871 0.885 1599062 TimTec1_008078 O=C(Cn1cnc2scc(c3ccccc3)c2c1=O)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P05 compound treatment 0.111 0.12164 0.3799 0.333 0.3479 1.1656 -0.059 -0.06245 -0.223 0.7635 0.6128 3087077 TimTec1_008079 CC1CCN(CC1)C(=O)c2cc3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P06 compound treatment 0.167 0.17764 0.5547 0.105 0.1199 0.4017 0.176 0.17255 0.6161 0.9079 0.9855 3212382 TimTec1_008080 CCCOC(=O)c1ccc(cc1)n2nc(c3c(C)cc(=O)oc23)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P07 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.0644 0.2425 3087078 TimTec1_008081 CCc1ccc(CN2CCC(CC2)N3CCCCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P08 compound treatment 0.294 0.30464 0.9514 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.4268 0.9871 3212383 TimTec1_008082 CCCNC(=O)c1cnn2c(C)cc(C)nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P09 compound treatment -0.056 -0.045361 -0.1417 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.3116 0.5837 1549606 TimTec1_008083 Clc1ccc2oc(=O)n(CN3CCCCC3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P10 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.4126 0.7999 3212384 TimTec1_008084 CCn1cnc2scc(c3ccccc3)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P11 compound treatment 0.067 0.077639 0.2425 -0.2 -0.1851 -0.6201 -0.187 -0.19045 -0.68 -0.6106 -0.6416 3087079 TimTec1_008085 COc1cc(CNCc2cccnc2)ccc1OCC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P12 compound treatment -0.25 -0.23936 -0.7475 -0.056 -0.041096 -0.1377 -0.187 -0.19045 -0.68 -0.9037 -0.8861 3212385 TimTec1_008086 CC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)NC3CCCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P13 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.1385 0.2847 3212386 TimTec1_008087 Cc1sc2ncn(CC(=O)OC3CCCCC3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P14 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.294 -0.29745 -1.0621 -0.8418 -0.7345 3087080 TimTec1_008088 Cc1ccc(CC(=O)N2CCOCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P15 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -0.6676 -0.7851 3212387 TimTec1_008089 COC(=O)C1C(C)CC2=C(C(Nc3ccccc3N2)c4ccccc4C)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P16 compound treatment 0.412 0.42264 1.3199 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 0.5261 0.3762 1622942 TimTec1_008090 CCCn1cnc2scc(c3ccc(OC)cc3)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P17 compound treatment 0.056 0.066639 0.2081 -0.471 -0.4561 -1.5281 -0.375 -0.37845 -1.3513 -1.5422 -0.7522 3212388 TimTec1_008091 O=C(Nc1ccc(cc1)c2nc3ccccc3s2)C4CCCO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P18 compound treatment 0.389 0.39964 1.248 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.8721 0.6884 3087081 TimTec1_008092 NC1=C(C(=O)CN1c2ccccc2)c3nc4ccccc4c(=O)[nH]3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P19 compound treatment 0.235 0.24564 0.7671 0.111 0.1259 0.4218 0.188 0.18455 0.6589 1.0669 0.9737 3212389 TimTec1_008093 CCOc1cccc(c1)C2C(=CN(CC)C=C2C(=O)OC)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P20 compound treatment 0.412 0.42264 1.3199 0.211 0.2259 0.7568 0.188 0.18455 0.6589 1.5794 0.9526 3087082 TimTec1_008094 Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P21 compound treatment 0.333 0.34364 1.0731 0.563 0.5779 1.9361 0.471 0.46755 1.6694 2.7013 0.9743 3212390 TimTec1_008095 CC(C)OC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P22 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.25 0.24655 0.8803 0.7845 0.8314 3087083 TimTec1_008096 Fc1cccc(CNCC2CCCO2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P23 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.0669 0.1368 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2085 P24 mock treatment 0.188 0.19864 0.6203 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.8757 0.936 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A01 compound treatment 0.438 0.44864 1.4011 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.9691 0.6382 3067957 PK04_095001 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A02 compound treatment 0.133 0.14364 0.4486 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 0.2781 0.5055 3187176 PK04_095002 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A03 compound treatment 0.357 0.36764 1.1481 0.105 0.1199 0.4017 0.286 0.28255 1.0089 1.4772 0.9348 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A04 compound treatment 0.125 0.13564 0.4236 -0.176 -0.1611 -0.5397 -0.071 -0.07445 -0.2658 -0.2205 -0.2997 3187436 PK04_095004 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc42)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A05 compound treatment 0.0 0.010639 0.0332 -0.04 -0.025096 -0.0841 -0.192 -0.19545 -0.6979 -0.4323 -0.6143 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A06 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.593 0.7408 3187069 PK04_095006 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A07 compound treatment 0.0 0.010639 0.0332 -0.029 -0.014096 -0.0472 0.0 -0.0034497 -0.0123 -0.0152 -0.2574 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A08 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.3796 0.426 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A09 compound treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.2337 -0.4427 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A10 compound treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.2507 -0.325 3068592 PK04_095010 CCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A11 compound treatment -0.05 -0.039361 -0.1229 -0.24 -0.2251 -0.7541 -0.271 -0.27445 -0.9799 -1.0721 -0.8628 3187517 PK04_095011 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NCC(F)(F)F)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A12 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.188 0.18455 0.6589 0.3201 0.475 3187344 PK04_095012 COCCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A13 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.045 -0.04845 -0.173 -0.0519 -0.2833 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A14 mock treatment -0.25 -0.23936 -0.7475 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.2725 -0.3402 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A15 compound treatment -0.041 -0.030361 -0.0948 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.2613 -0.729 3186552 PK04_095013 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A16 compound treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 0.053 0.04955 0.1769 -0.2793 -0.3896 3187439 PK04_095014 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A17 compound treatment -0.228 -0.21736 -0.6788 -0.186 -0.1711 -0.5732 -0.202 -0.20545 -0.7336 -1.1464 -0.995 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A18 compound treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 0.05 0.04655 0.1662 3.0E-4 6.0E-4 3187272 PK04_095016 COCCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A19 compound treatment -0.118 -0.10736 -0.3353 -0.039 -0.024096 -0.0807 -0.071 -0.07445 -0.2658 -0.3937 -0.9041 3187508 PK04_095017 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NC3CC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A20 compound treatment 0.067 0.077639 0.2425 -0.06 -0.045096 -0.1511 -0.061 -0.06445 -0.2301 -0.0801 -0.2184 3186432 PK04_095018 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A21 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 -0.1 -0.10345 -0.3694 0.4526 0.5015 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A22 compound treatment -0.066 -0.055361 -0.1729 -0.05 -0.035096 -0.1176 -0.15 -0.15345 -0.5479 -0.484 -0.8254 3068651 PK04_095020 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A23 compound treatment 0.063 0.073639 0.23 0.1 0.1149 0.385 -0.238 -0.24145 -0.8621 -0.1427 -0.1469 3187585 PK04_095021 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 A24 compound treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 -0.12 -0.12345 -0.4408 -0.2132 -0.3982 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B01 compound treatment 0.294 0.30464 0.9514 0.15 0.1649 0.5525 0.2 0.19655 0.7018 1.2734 0.9759 3187519 PK04_095023 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-])c(I)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B02 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.19 -0.393 3186885 PK04_095024 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B03 compound treatment 0.176 0.18664 0.5829 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.4774 0.5928 3187435 PK04_095025 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B04 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.8124 -0.9322 3186491 PK04_095026 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B05 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B06 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.146 0.3336 3186559 PK04_095028 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B07 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 -0.133 -0.13645 -0.4872 0.1376 0.188 3068561 PK04_095029 CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B08 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.6112 -0.7433 3068322 PK04_095030 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B09 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3541 -0.6804 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B10 compound treatment 0.4 0.41064 1.2824 0.333 0.3479 1.1656 0.5 0.49655 1.773 2.4369 0.983 3068145 PK04_095032 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(F)(F)F)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B11 compound treatment -0.286 -0.27536 -0.8599 -0.133 -0.1181 -0.3957 0.143 0.13955 0.4983 -0.4372 -0.4087 3187265 PK04_095033 CC(C)N1[C@H]([C@H](C(=O)NCCCN(C)C)c2ccccc2C1=O)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B12 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.5263 0.9568 3186629 PK04_095034 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B13 mock treatment -0.092 -0.081361 -0.2541 -0.42 -0.4051 -1.3572 -0.318 -0.32145 -1.1477 -1.5929 -0.8872 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B14 mock treatment -0.071 -0.060361 -0.1885 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.6185 -0.9439 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B15 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 -0.147 -0.15045 -0.5372 -0.4623 -0.7409 3187269 PK04_095035 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3CCCCC3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B16 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.3281 -0.7683 3186887 PK04_095036 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B17 compound treatment 0.25 0.26064 0.8139 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.8785 0.8084 3068417 PK04_095037 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B18 compound treatment -0.158 -0.14736 -0.4602 0.125 0.1399 0.4687 -0.094 -0.09745 -0.3479 -0.196 -0.2636 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B19 compound treatment 0.053 0.063639 0.1987 -0.14 -0.1251 -0.4191 0.053 0.04955 0.1769 -0.0251 -0.0505 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B20 compound treatment -0.059 -0.048361 -0.151 -0.222 -0.2071 -0.6938 0.0 -0.0034497 -0.0123 -0.4949 -0.6968 3068006 PK04_095040 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.264 -0.26745 -0.9549 -0.5033 -0.526 3068601 PK04_095041 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCc4ccccc4)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B22 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 -0.229 -0.23245 -0.83 -0.321 -0.3345 3068203 PK04_095042 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5Cl)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B23 compound treatment 0.067 0.077639 0.2425 -0.038 -0.023096 -0.0774 -0.122 -0.12545 -0.4479 -0.1633 -0.317 3187355 PK04_095043 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCC(F)(F)F)c4ccccc4C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 B24 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.2986 -0.7722 3068156 PK04_095044 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C01 compound treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.1033 -0.1698 3187590 PK04_095045 C[C@]1([C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C02 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.111 -0.11445 -0.4086 -0.0825 -0.1353 3187180 PK04_095046 CC(C)NC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C03 compound treatment 0.471 0.48164 1.5041 0.0 0.014904 0.0499 -0.312 -0.31545 -1.1263 0.2469 0.1314 3186493 PK04_095047 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C04 compound treatment 0.059 0.069639 0.2175 0.167 0.1819 0.6094 0.25 0.24655 0.8803 0.9857 0.9022 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C05 compound treatment 0.063 0.073639 0.23 0.438 0.4529 1.5174 -0.067 -0.07045 -0.2515 0.8636 0.5553 3187172 PK04_095049 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C06 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 -0.133 -0.13645 -0.4872 -0.125 -0.2301 3187080 PK04_095050 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C07 compound treatment -0.278 -0.26736 -0.8349 0.176 0.1909 0.6396 -0.437 -0.44045 -1.5726 -1.0208 -0.5395 3186988 PK04_095051 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C08 compound treatment -0.353 -0.34236 -1.0692 -0.187 -0.1721 -0.5766 -0.267 -0.27045 -0.9657 -1.5077 -0.9716 3068011 PK04_095052 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C09 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.1845 0.4013 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C10 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.7435 0.8078 3186550 PK04_095054 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C11 mock treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.5235 0.803 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C12 mock treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.768 0.9348 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C13 compound treatment -0.087 -0.076361 -0.2385 0.0 0.014904 0.0499 -0.053 -0.05645 -0.2016 -0.2252 -0.7123 3187361 PK04_095055 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C14 compound treatment -0.126 -0.11536 -0.3603 0.2 0.2149 0.72 -0.125 -0.12845 -0.4586 -0.0571 -0.0616 3068504 PK04_095056 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccc(OC(F)(F)F)cc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C15 mock treatment -0.068 -0.057361 -0.1791 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.2413 0.3798 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C16 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.451 -0.6457 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C17 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.038 0.03455 0.1234 0.2411 0.8297 3067969 PK04_095057 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCCN(C)C)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C18 compound treatment -0.108 -0.097361 -0.304 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.5661 -0.7174 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C19 compound treatment 0.118 0.12864 0.4017 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.2342 0.4486 3187087 PK04_095059 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C20 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 -0.114 -0.11745 -0.4194 0.1232 0.1712 3187443 PK04_095060 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C21 compound treatment -0.051 -0.040361 -0.126 0.059 0.073904 0.2476 -0.219 -0.22245 -0.7943 -0.3884 -0.4616 3067571 PK04_095061 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C22 compound treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 -0.183 -0.18645 -0.6657 -0.3209 -0.439 3187181 PK04_095062 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C23 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 -0.176 -0.17945 -0.6407 0.0649 0.0673 3187509 PK04_095063 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)c4ccc(cc4)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 C24 compound treatment -0.062 -0.051361 -0.1604 0.111 0.1259 0.4218 -0.167 -0.17045 -0.6086 -0.2004 -0.2646 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D01 compound treatment 0.118 0.12864 0.4017 0.176 0.1909 0.6396 -0.222 -0.22545 -0.805 0.1364 0.1236 3068587 PK04_095065 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(CC3(CC4CC5CC(C4)C3)C5)C(=O)c6ccccc26)c7ccc(CO)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D02 compound treatment 0.25 0.26064 0.8139 0.176 0.1909 0.6396 0.059 0.05555 0.1983 0.9537 0.9048 3068318 PK04_095066 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D03 compound treatment 0.267 0.27764 0.867 -0.412 -0.3971 -1.3304 0.0 -0.0034497 -0.0123 -0.2746 -0.1729 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D04 compound treatment -0.196 -0.18536 -0.5789 -0.209 -0.1941 -0.6503 -0.486 -0.48945 -1.7476 -1.7186 -0.8802 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D05 compound treatment 0.889 0.89964 2.8095 0.158 0.1729 0.5793 0.647 0.64355 2.2978 3.2831 0.8933 3187179 PK04_095069 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(=O)c3ccccc23)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D06 compound treatment -0.3 -0.28936 -0.9036 -0.105 -0.090096 -0.3018 -0.118 -0.12145 -0.4336 -0.9464 -0.9041 3187522 PK04_095070 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D07 compound treatment -0.444 -0.43336 -1.3533 -0.4 -0.3851 -1.2902 -0.389 -0.39245 -1.4013 -2.3353 -0.9994 3068515 PK04_095071 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D08 compound treatment -0.167 -0.15636 -0.4883 -0.167 -0.1521 -0.5096 -0.118 -0.12145 -0.4336 -0.8265 -0.9978 3186872 PK04_095072 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D09 compound treatment 0.059 0.069639 0.2175 -0.278 -0.2631 -0.8814 -0.25 -0.25345 -0.905 -0.9058 -0.7066 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D10 compound treatment -0.444 -0.43336 -1.3533 -0.353 -0.3381 -1.1327 -0.312 -0.31545 -1.1263 -2.0856 -0.9962 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D11 mock treatment -0.25 -0.23936 -0.7475 -0.267 -0.2521 -0.8446 -0.133 -0.13645 -0.4872 -1.2005 -0.9771 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D12 mock treatment -0.312 -0.30136 -0.9411 -0.412 -0.3971 -1.3304 -0.294 -0.29745 -1.0621 -1.9246 -0.9895 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D13 compound treatment -0.158 -0.14736 -0.4602 5.105 5.1199 5.9326 -0.103 -0.10645 -0.3801 2.94 0.4931 3067964 PK04_095075 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D14 compound treatment -0.107 -0.096361 -0.3009 -0.084 -0.069096 -0.2315 0.0 -0.0034497 -0.0123 -0.3145 -0.8279 3068230 PK04_095076 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D15 mock treatment -0.064 -0.053361 -0.1666 0.111 0.1259 0.4218 -0.294 -0.29745 -1.0621 -0.4659 -0.4034 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D16 mock treatment 0.014 0.024639 0.0769 -0.151 -0.1361 -0.456 -0.21 -0.21345 -0.7621 -0.6588 -0.7391 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D17 compound treatment -0.146 -0.13536 -0.4227 -0.04 -0.025096 -0.0841 -0.068 -0.07145 -0.2551 -0.4399 -0.8783 3068595 PK04_095077 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCc3ccccc3)c4ccccc4C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D18 compound treatment -0.164 -0.15336 -0.4789 -0.158 -0.1431 -0.4794 0.176 0.17255 0.6161 -0.1976 -0.2157 3186982 PK04_095078 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D19 compound treatment -0.085 -0.074361 -0.2322 0.05 0.064904 0.2174 -0.154 -0.15745 -0.5622 -0.3331 -0.5157 3187440 PK04_095079 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D20 compound treatment -0.086 -0.075361 -0.2353 -0.031 -0.016096 -0.0539 -0.154 -0.15745 -0.5622 -0.4916 -0.8035 3068415 PK04_095080 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D21 compound treatment 0.056 0.066639 0.2081 -0.056 -0.041096 -0.1377 -0.031 -0.03445 -0.123 -0.0304 -0.1091 3068596 PK04_095081 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCC(F)(F)F)c3ccccc3C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D22 compound treatment -0.029 -0.018361 -0.0573 0.059 0.073904 0.2476 0.059 0.05555 0.1983 0.2244 0.6959 3186713 PK04_095082 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D23 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.313 0.30955 1.1053 0.3244 0.2602 3187357 PK04_095083 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 D24 compound treatment -0.18 -0.16936 -0.5289 -0.353 -0.3381 -1.1327 -0.316 -0.31945 -1.1406 -1.6179 -0.956 3068270 PK04_095084 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCCN6CCOCC6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E01 mock treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3197 -0.5386 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E02 mock treatment -0.199 -0.18836 -0.5882 -0.267 -0.2521 -0.8446 0.143 0.13955 0.4983 -0.5396 -0.4718 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E03 compound treatment -0.143 -0.13236 -0.4134 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.3465 -0.772 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E04 compound treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.8911 -0.9918 3186556 PK04_095086 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E05 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.3276 0.887 3187587 PK04_095087 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E06 compound treatment 0.133 0.14364 0.4486 -0.1 -0.085096 -0.2851 0.0 -0.0034497 -0.0123 0.0873 0.1642 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E07 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 -0.067 -0.07045 -0.2515 -0.367 -0.9895 3187266 PK04_095089 CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E08 compound treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 -0.071 -0.07445 -0.2658 -0.707 -0.9541 3187351 PK04_095090 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E09 mock treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 0.0426 0.0824 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E10 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.0647 0.1232 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3068004 PK04_095091 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3186500 PK04_095092 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E13 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0665 0.2195 3187346 PK04_095093 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCN3CCOCC3)c4ccccc4C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E14 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.7217 0.9574 3187262 PK04_095094 CC(C)N1[C@H]([C@H](C(=O)NCCN2CCOCC2)c3ccccc3C1=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E15 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E16 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.077 0.07355 0.2626 0.5768 0.9707 3187350 PK04_095096 COCCCNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E17 mock treatment 0.071 0.081639 0.2549 0.083 0.097904 0.328 0.071 0.06755 0.2412 0.4758 0.9905 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E18 mock treatment -0.133 -0.12236 -0.3821 -0.267 -0.2521 -0.8446 -0.071 -0.07445 -0.2658 -0.8617 -0.8936 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E19 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.071 0.06755 0.2412 0.7405 0.714 3068657 PK04_095097 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E20 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.071 0.06755 0.2412 1.0643 0.9051 3068140 PK04_095098 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E21 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3186562 PK04_095099 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E22 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.2 0.19655 0.7018 0.9609 0.929 3187591 PK04_095100 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E23 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3106 0.7922 3187263 PK04_095101 CC(C)N1[C@H]([C@H](C(=O)NCc2ccccc2)c3ccccc3C1=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 E24 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.6767 0.9734 3068517 PK04_095102 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F01 mock treatment -0.25 -0.23936 -0.7475 0.214 0.2289 0.7669 0.133 0.12955 0.4626 0.2783 0.2385 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F02 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.4639 0.7965 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F03 compound treatment -0.2 -0.18936 -0.5914 -0.214 -0.1991 -0.667 -0.133 -0.13645 -0.4872 -1.0078 -0.9921 3187079 PK04_095103 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F04 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 -0.154 -0.15745 -0.5622 -0.3791 -0.6565 3068331 PK04_095104 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F05 compound treatment -0.182 -0.17136 -0.5351 0.188 0.2029 0.6798 -0.071 -0.07445 -0.2658 -0.07 -0.0773 3068563 PK04_095105 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F06 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.418 0.7842 3186879 PK04_095106 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCCN6CCOCC6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F07 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 0.0227 0.0305 3187523 PK04_095107 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F08 compound treatment -0.235 -0.22436 -0.7007 0.0 0.014904 0.0499 0.077 0.07355 0.2626 -0.2241 -0.2988 3186563 PK04_095108 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F09 mock treatment -0.062 -0.051361 -0.1604 0.133 0.1479 0.4955 -0.211 -0.21445 -0.7657 -0.2486 -0.2684 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F10 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.111 -0.11445 -0.4086 0.0539 0.0865 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.097 -0.10045 -0.3587 0.0827 0.1399 3187257 PK04_095109 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F12 compound treatment 0.063 0.073639 0.23 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.2628 0.7943 3068241 PK04_095110 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F13 compound treatment 0.188 0.19864 0.6203 -0.071 -0.056096 -0.1879 -0.062 -0.06545 -0.2337 0.1147 0.1665 3068554 PK04_095111 COCCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F14 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.4915 0.6573 3068362 PK04_095112 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3)Sc4ccc(C)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F15 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.5479 0.78 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F16 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1199 0.2386 3068012 PK04_095114 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)O)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F17 mock treatment -0.071 -0.060361 -0.1885 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.2108 0.3533 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F18 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F19 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5641 0.7438 3067568 PK04_095115 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F20 compound treatment 0.071 0.081639 0.2549 -0.077 -0.062096 -0.208 0.154 0.15055 0.5375 0.3374 0.5354 3068266 PK04_095116 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F21 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 3186419 PK04_095117 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F22 compound treatment -0.286 -0.27536 -0.8599 -0.267 -0.2521 -0.8446 -0.143 -0.14645 -0.5229 -1.286 -0.9788 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F23 compound treatment 0.111 0.12164 0.3799 -0.333 -0.3181 -1.0657 -0.056 -0.05945 -0.2123 -0.5185 -0.4505 3068017 PK04_095119 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)O)c4ccccc4C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 F24 compound treatment -0.263 -0.25236 -0.7881 -0.118 -0.1031 -0.3454 -0.437 -0.44045 -1.5726 -1.5624 -0.8716 3186554 PK04_095120 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G01 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.187 -0.19045 -0.68 -0.1028 -0.1244 3186418 PK04_095121 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G02 compound treatment -0.25 -0.23936 -0.7475 0.214 0.2289 0.7669 0.2 0.19655 0.7018 0.4164 0.3252 3067966 PK04_095122 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCCN3CCOCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G03 mock treatment -0.187 -0.17636 -0.5508 -0.182 -0.1671 -0.5598 -0.067 -0.07045 -0.2515 -0.7864 -0.9537 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G04 mock treatment 0.25 0.26064 0.8139 0.526 0.5409 1.8122 0.071 0.06755 0.2412 1.6555 0.8272 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G05 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0897 0.1529 3068153 PK04_095123 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NC6CC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G06 compound treatment -0.116 -0.10536 -0.329 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.089 0.1496 3187356 PK04_095124 COCCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G07 compound treatment 0.063 0.073639 0.23 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.8091 0.8105 3187173 PK04_095125 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G08 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3068514 PK04_095126 CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G09 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.2582 0.4455 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3068420 PK04_095128 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G11 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.3175 0.5988 3187434 PK04_095129 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G12 compound treatment -0.133 -0.12236 -0.3821 -0.121 -0.1061 -0.3555 -0.25 -0.25345 -0.905 -0.9483 -0.9078 3186416 PK04_095130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G13 compound treatment 0.19 0.20064 0.6266 0.4 0.4149 1.3901 -0.067 -0.07045 -0.2515 1.0191 0.6594 3068507 PK04_095131 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G14 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3565 -0.7683 3187162 PK04_095132 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G15 compound treatment 0.188 0.19864 0.6203 -0.148 -0.1331 -0.4459 -0.133 -0.13645 -0.4872 -0.1806 -0.1993 3068602 PK04_095133 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G16 compound treatment 0.429 0.43964 1.3729 1.05 1.0649 3.4842 -0.071 -0.07445 -0.2658 2.6508 0.7061 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G17 compound treatment -0.067 -0.056361 -0.176 0.045 0.059904 0.2007 0.067 0.06355 0.2269 0.1453 0.4146 3067567 PK04_095135 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G18 compound treatment 0.176 0.18664 0.5829 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.5125 0.6737 3187525 PK04_095136 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G19 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G20 mock treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.346 -0.557 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G21 compound treatment -0.187 -0.17636 -0.5508 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.2781 -0.4513 3187167 PK04_095137 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G22 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.9092 0.8067 3187174 PK04_095138 COc1ccccc1CN2[C@H]([C@H](C(=O)NC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G23 compound treatment -0.077 -0.066361 -0.2072 0.071 0.085904 0.2878 -0.154 -0.15745 -0.5622 -0.2781 -0.4183 3068478 PK04_095139 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 G24 compound treatment -0.125 -0.11436 -0.3571 0.235 0.2499 0.8373 0.067 0.06355 0.2269 0.4082 0.4351 3068471 PK04_095140 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H01 compound treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 -0.25 -0.25345 -0.905 -0.9267 -0.8695 3068149 PK04_095141 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H02 compound treatment 0.563 0.57364 1.7914 0.667 0.6819 2.2846 0.143 0.13955 0.4983 2.641 0.8966 3068236 PK04_095142 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H03 mock treatment -0.179 -0.16836 -0.5258 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.5395 -0.7713 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H04 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.4 -0.40345 -1.4405 -1.0255 -0.6894 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H05 compound treatment 0.063 0.073639 0.23 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.2109 0.8776 3187083 PK04_095143 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H06 compound treatment -0.19 -0.17936 -0.5601 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.5378 -0.8642 3068265 PK04_095144 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H07 compound treatment 0.176 0.18664 0.5829 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.5865 0.7995 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H08 compound treatment -0.353 -0.34236 -1.0692 -0.312 -0.2971 -0.9954 0.0 -0.0034497 -0.0123 -1.1991 -0.8208 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H09 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 3187071 PK04_095147 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H10 compound treatment -0.135 -0.12436 -0.3884 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.4443 -0.8293 3068139 PK04_095148 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H11 compound treatment 0.188 0.19864 0.6203 -0.043 -0.028096 -0.0941 -0.082 -0.08545 -0.3051 0.1277 0.183 3187589 PK04_095149 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H12 compound treatment -0.133 -0.12236 -0.3821 -0.444 -0.4291 -1.4376 -0.062 -0.06545 -0.2337 -1.1855 -0.7873 3186627 PK04_095150 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H13 compound treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 -0.125 -0.12845 -0.4586 0.3504 0.3934 3187261 PK04_095151 CC(C)N1[C@H]([C@H](C(=O)NC2CC2)c3ccccc3C1=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H14 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 -0.067 -0.07045 -0.2515 0.3864 0.4186 3186980 PK04_095152 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H15 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3187166 PK04_095153 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H16 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.5123 -0.8061 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H17 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 0.333 0.32955 1.1767 1.5499 0.9692 3187349 PK04_095155 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NCCCN(C)C)c3ccccc3C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H18 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.408 -0.9588 3068412 PK04_095156 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H19 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.265 -0.3487 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H20 mock treatment -0.294 -0.28336 -0.8849 -0.235 -0.2201 -0.7374 -0.125 -0.12845 -0.4586 -1.2014 -0.969 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H21 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.5503 0.7756 3187512 PK04_095157 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H22 compound treatment -0.25 -0.23936 -0.7475 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.9097 -0.9311 3186806 PK04_095158 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H23 compound treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 -0.133 -0.13645 -0.4872 -0.5959 -0.937 3068599 PK04_095159 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NC4CC4)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 H24 compound treatment -0.125 -0.11436 -0.3571 -0.176 -0.1611 -0.5397 0.2 0.19655 0.7018 -0.1126 -0.118 3187586 PK04_095160 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I01 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.3863 0.4408 3187165 PK04_095161 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccc(OC(F)(F)F)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I02 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3153 0.8894 3068418 PK04_095162 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I03 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 3187178 PK04_095163 Cc1ccc(nc1)N2[C@H]([C@H](C(=O)NCCN3CCOCC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I04 compound treatment 0.19 0.20064 0.6266 0.467 0.4819 1.6145 -0.154 -0.15745 -0.5622 0.9693 0.5324 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I05 mock treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 0.14 0.2494 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I06 mock treatment -0.067 -0.056361 -0.176 -0.341 -0.3261 -1.0925 -0.143 -0.14645 -0.5229 -1.0343 -0.8451 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I07 compound treatment -0.062 -0.051361 -0.1604 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.0781 0.2247 3068542 PK04_095165 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C3Cc4ccccc4C3)C(=O)c5ccccc25)c6ccc(CO)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I08 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 -0.15 -0.15345 -0.5479 0.2481 0.2807 3187345 PK04_095166 CC(C)CNC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I09 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4377 0.9982 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I10 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1434 0.2947 3068641 PK04_095168 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I11 compound treatment 2.267 2.2776 4.4539 1.0 1.0149 3.4002 1.824 1.8206 4.6754 7.2339 0.9912 3187358 PK04_095169 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.267 -0.27045 -0.9657 -0.5095 -0.5266 3068653 PK04_095170 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I13 compound treatment -0.128 -0.11736 -0.3665 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 -0.0596 -0.0857 3067962 PK04_095171 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I14 compound treatment -0.071 -0.060361 -0.1885 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.3276 0.5409 3068606 PK04_095172 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I15 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 0.3925 0.5126 3068476 PK04_095173 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I16 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.8 0.7234 3186417 PK04_095174 OCc1ccc([C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NC4CC4)c5ccc(cc5)[N+](=O)[O-])c(I)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I17 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.9361 0.7905 3187268 PK04_095175 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5CCCCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I18 compound treatment 0.0 0.010639 0.0332 -0.19 -0.1751 -0.5866 0.0 -0.0034497 -0.0123 -0.3266 -0.5558 3187264 PK04_095176 CC(C)N1[C@H]([C@H](C(=O)NCC(F)(F)F)c2ccccc2C1=O)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I19 compound treatment -0.133 -0.12236 -0.3821 -0.231 -0.2161 -0.724 0.0 -0.0034497 -0.0123 -0.6457 -0.7887 3186499 PK04_095177 COCCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3OC)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.231 0.22755 0.8125 0.5171 0.6347 3068422 PK04_095178 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I21 mock treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.3372 -0.7783 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I22 mock treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.7128 0.977 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I23 compound treatment -0.105 -0.094361 -0.2947 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 -0.1394 -0.3282 3068550 PK04_095179 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(C(C)C)C(=O)c3ccccc23)c4ccc(CO)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 I24 compound treatment -0.067 -0.056361 -0.176 0.313 0.3279 1.0986 -0.133 -0.13645 -0.4872 0.2514 0.207 3187258 PK04_095180 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4Cc5ccccc5C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J01 compound treatment 0.25 0.26064 0.8139 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.6362 0.6681 3187273 PK04_095181 CC(C)CNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J02 compound treatment -0.067 -0.056361 -0.176 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.4804 0.5837 3186630 PK04_095182 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J03 compound treatment 0.071 0.081639 0.2549 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.4025 -0.5567 3187353 PK04_095183 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(=O)c3ccccc32)c4ccc(C)cn4)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J04 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.5416 0.9429 3187588 PK04_095184 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)O)c3ccccc3C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J05 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0592 0.191 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J06 mock treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.1824 -0.2772 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J07 compound treatment 0.5 0.51064 1.5947 0.077 0.091904 0.3079 0.143 0.13955 0.4983 1.3861 0.8159 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J08 compound treatment 0.154 0.16464 0.5141 0.077 0.091904 0.3079 0.077 0.07355 0.2626 0.6262 0.9571 3186722 PK04_095186 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J09 compound treatment 0.286 0.29664 0.9264 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.4184 0.4353 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J10 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 -0.2101 -0.4019 3186639 PK04_095188 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J11 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.2 0.19655 0.7018 0.0915 0.1007 3187270 PK04_095189 CC(C)NC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J12 compound treatment -0.133 -0.12236 -0.3821 -0.158 -0.1431 -0.4794 0.25 0.24655 0.8803 0.0108 0.0101 3067980 PK04_095190 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J13 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.267 -0.27045 -0.9657 -0.6213 -0.6339 3186421 PK04_095191 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J14 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.2498 -0.4339 3068150 PK04_095192 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J15 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.2357 -0.5474 3068598 PK04_095193 CCCNC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J16 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.1807 -0.3832 3068324 PK04_095194 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J17 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.429 0.42555 1.5194 1.3227 0.8129 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J18 compound treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.4668 -0.724 3068414 PK04_095196 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J19 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.7402 0.8804 3187085 PK04_095197 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J20 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 3186884 PK04_095198 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J21 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0631 -0.1825 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J22 mock treatment -0.125 -0.11436 -0.3571 -0.286 -0.2711 -0.9082 -0.067 -0.07045 -0.2515 -0.8758 -0.869 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J23 compound treatment 0.2 0.21064 0.6578 -0.125 -0.1101 -0.3689 -0.133 -0.13645 -0.4872 -0.1145 -0.1275 3187082 PK04_095199 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 J24 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 3068227 PK04_095200 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K01 compound treatment 0.235 0.24564 0.7671 0.667 0.6819 2.2846 0.0 -0.0034497 -0.0123 1.7548 0.7281 3187514 PK04_095201 OCc1ccc(cc1)[C@H]2N(CC3(CC4CC5CC(C4)C3)C5)C(=O)C[C@@]2(C(=O)NC6CC6)c7ccc(cc7)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K02 compound treatment -0.312 -0.30136 -0.9411 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.6512 -0.6803 3187168 PK04_095202 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccc(OC(F)(F)F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K03 compound treatment 0.313 0.32364 1.0107 -0.031 -0.016096 -0.0539 0.063 0.05955 0.2126 0.6751 0.6528 3068143 PK04_095203 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC5CC5)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K04 compound treatment 0.933 0.94364 2.9469 0.059 0.073904 0.2476 0.133 0.12955 0.4626 2.1114 0.7054 3187275 PK04_095204 CN(C)CCCNC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K05 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.8553 0.8065 3187271 PK04_095205 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K06 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.125 0.12155 0.434 1.113 0.9713 3186561 PK04_095206 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K07 mock treatment -0.125 -0.11436 -0.3571 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.2109 0.3237 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K08 mock treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 0.4063 0.594 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K09 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.5484 0.9576 3068519 PK04_095207 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K10 compound treatment 0.059 0.069639 0.2175 -0.1 -0.085096 -0.2851 -0.087 -0.09045 -0.323 -0.2255 -0.4673 3068466 PK04_095208 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K11 compound treatment -0.077 -0.066361 -0.2072 -0.077 -0.062096 -0.208 0.333 0.32955 1.1767 0.4396 0.3625 3068556 PK04_095209 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5CCCCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K12 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.0642 -0.2049 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K13 compound treatment -0.25 -0.23936 -0.7475 0.133 0.1479 0.4955 -0.125 -0.12845 -0.4586 -0.4103 -0.4073 3068499 PK04_095211 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K14 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 -0.192 -0.19545 -0.6979 0.1422 0.1471 3068588 PK04_095212 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K15 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K16 mock treatment 0.235 0.24564 0.7671 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.3505 0.4486 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K17 compound treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.1136 -0.1846 3068009 PK04_095213 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K18 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.163 0.4821 3186498 PK04_095214 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCCN(C)C)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K19 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.193 -0.3741 3068472 PK04_095215 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K20 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.308 0.30455 1.0874 0.9176 0.7746 3187259 PK04_095216 COCCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K21 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.4217 0.9984 3187078 PK04_095217 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K22 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.8158 0.9291 3068508 PK04_095218 COc1ccccc1CN2[C@H]([C@H](C(=O)NC3CC3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K23 mock treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.333 -0.33645 -1.2013 -0.4966 -0.4003 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 K24 mock treatment 0.133 0.14364 0.4486 -0.294 -0.2791 -0.9351 -0.062 -0.06545 -0.2337 -0.4158 -0.3911 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L01 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.25 -0.25345 -0.905 -0.5886 -0.6415 3187175 PK04_095219 COc1ccccc1CN2[C@H]([C@H](C(=O)NCCCN(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L02 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.067 0.06355 0.2269 -0.1827 -0.2944 3186714 PK04_095220 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L03 compound treatment 0.176 0.18664 0.5829 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 0.1279 0.1996 3067967 PK04_095221 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCc3ccccc3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L04 compound treatment 0.118 0.12864 0.4017 -0.118 -0.1031 -0.3454 0.313 0.30955 1.1053 0.6706 0.5472 3186429 PK04_095222 CC(C)CN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L05 compound treatment 0.526 0.53664 1.6759 0.0 0.014904 0.0499 0.2 0.19655 0.7018 1.4016 0.7711 3068540 PK04_095223 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L06 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 3186551 PK04_095224 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L07 mock treatment 1.235 1.2456 3.4972 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 2.0408 0.5835 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L08 mock treatment -0.312 -0.30136 -0.9411 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.7634 -0.7552 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L09 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.4062 0.9964 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L10 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.187 -0.19045 -0.68 -0.6019 -0.7643 3068144 PK04_095226 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCc5ccccc5)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L11 compound treatment -0.125 -0.11436 -0.3571 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.0728 0.1191 3187076 PK04_095227 COCCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L12 compound treatment -0.333 -0.32236 -1.0067 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.9212 -0.794 3068313 PK04_095228 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L13 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -0.4645 -0.6647 3187347 PK04_095229 COc1ccc(CCNC(=O)[C@]2(C)[C@@H](N(C(C)C)C(=O)c3ccccc32)c4ccc(CO)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L14 compound treatment 0.188 0.19864 0.6203 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.0239 -0.0296 3068194 PK04_095230 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(C)C)C4=O)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L15 mock treatment 0.0 0.010639 0.0332 -0.091 -0.076096 -0.2549 0.438 0.43455 1.5516 0.7678 0.4882 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L16 mock treatment 0.059 0.069639 0.2175 -0.158 -0.1431 -0.4794 0.688 0.68455 2.4442 1.2599 0.5039 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L17 compound treatment -0.16 -0.14936 -0.4664 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 -0.2671 -0.4659 3068510 PK04_095231 COc1ccccc1CN2[C@H]([C@H](C(=O)NCc3ccccc3)c4ccccc4C2=O)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L18 compound treatment 0.118 0.12864 0.4017 0.056 0.070904 0.2376 0.133 0.12955 0.4626 0.6361 0.9681 3068263 PK04_095232 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C(C)C)[C@@H]2c3ccc(CO)cc3I)Sc4ccc(C)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L19 compound treatment 0.059 0.069639 0.2175 0.111 0.1259 0.4218 0.2 0.19655 0.7018 0.7743 0.9139 3067958 PK04_095233 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCCN4CCOCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L20 compound treatment -0.059 -0.048361 -0.151 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 -0.036 -0.0627 3068403 PK04_095234 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L21 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.339 -0.7572 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L23 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.4905 -0.7805 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 L24 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.4045 0.5943 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M01 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3187444 PK04_095237 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M02 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.3842 0.4249 3068593 PK04_095238 CC(C)N1[C@@H](c2ccc(CO)cc2)[C@@](C)(C(=O)NC3CC3)c4ccccc4C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M03 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 3187441 PK04_095239 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M04 compound treatment 0.2 0.21064 0.6578 -0.187 -0.1721 -0.5766 -0.143 -0.14645 -0.5229 -0.255 -0.2502 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M05 compound treatment 27.467 27.478 6.8489 -0.154 -0.1391 -0.466 -0.071 -0.07445 -0.2658 3.5317 0.5141 3068152 PK04_095241 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M06 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.071 0.06755 0.2412 0.4851 0.7875 3068655 PK04_095242 C[C@]1([C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M07 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 -0.5236 -0.888 3068005 PK04_095243 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M08 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 3187084 PK04_095244 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M09 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.2963 -0.5356 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M10 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0631 -0.1825 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M11 compound treatment 2.133 2.1436 4.3621 1.929 1.9439 4.5243 1.375 1.3716 4.1544 7.5291 0.9994 3186422 PK04_095245 CCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5I)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M12 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.0628 -0.1445 3068142 PK04_095246 CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C3CCCCC3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M13 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M15 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.2172 -0.8427 3068557 PK04_095247 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2C5CCCCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M16 compound treatment 0.059 0.069639 0.2175 -0.133 -0.1181 -0.3957 0.077 0.07355 0.2626 0.0487 0.0933 3187170 PK04_095248 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2OC)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M17 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 -0.0825 -0.2266 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M18 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0665 0.2195 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M19 compound treatment -0.062 -0.051361 -0.1604 -0.154 -0.1391 -0.466 -0.133 -0.13645 -0.4872 -0.6429 -0.9278 3068552 PK04_095251 CC(C)NC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M20 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5172 0.7562 3068014 PK04_095252 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)O)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M21 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.3372 -0.7783 3187086 PK04_095253 CC(C)NC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M22 compound treatment 0.438 0.44864 1.4011 0.4 0.4149 1.3901 0.533 0.52955 1.8908 2.7031 0.989 3187428 PK04_095254 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NC5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M23 compound treatment 2.533 2.5436 4.6176 1.929 1.9439 4.5243 2.0 1.9966 4.8408 8.0729 0.9996 3187081 PK04_095255 CN(C)CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 M24 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.0642 -0.2049 3068003 PK04_095256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N01 compound treatment -0.412 -0.40136 -1.2534 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.8219 -0.6505 3187360 PK04_095257 C[C@]1([C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N02 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3068231 PK04_095258 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N03 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 3068544 PK04_095259 CC(C)NC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N04 compound treatment 0.25 0.26064 0.8139 0.059 0.073904 0.2476 0.143 0.13955 0.4983 0.9006 0.9134 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N05 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.8336 0.9538 3187260 PK04_095261 CCCNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N06 compound treatment 0.125 0.13564 0.4236 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.1883 -0.2214 3186724 PK04_095262 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N07 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 0.2625 0.3022 3068501 PK04_095263 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N08 compound treatment 0.077 0.087639 0.2737 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.3535 -0.4855 3186871 PK04_095264 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N09 mock treatment -0.187 -0.17636 -0.5508 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.2456 0.2632 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N10 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.2 -0.20345 -0.7264 -0.501 -0.6699 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N11 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.4425 -0.9528 3187070 PK04_095265 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2Cc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N12 compound treatment -0.2 -0.18936 -0.5914 -0.208 -0.1931 -0.6469 0.0 -0.0034497 -0.0123 -0.722 -0.8237 3186804 PK04_095266 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N13 mock treatment -0.118 -0.10736 -0.3353 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.4136 -0.8296 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.4821 0.6392 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N15 compound treatment 1.824 1.8346 4.1209 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 2.2628 0.548 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N16 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.2 -0.20345 -0.7264 -0.1431 -0.1679 3068226 PK04_095268 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N17 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.235 0.9958 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N18 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.2374 -0.3814 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N19 compound treatment -0.067 -0.056361 -0.176 -0.214 -0.1991 -0.667 -0.067 -0.07045 -0.2515 -0.632 -0.8606 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N20 compound treatment 0.143 0.15364 0.4798 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.1049 -0.1551 3186492 PK04_095272 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N21 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.125 0.12155 0.434 0.2898 0.55 3067959 PK04_095273 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N22 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 3187526 PK04_095274 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)O)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N23 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.4363 0.9605 3068468 PK04_095275 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 N24 compound treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.5823 -0.9353 3068222 PK04_095276 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O01 compound treatment 0.333 0.34364 1.0731 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.745 0.622 3068590 PK04_095277 CC(C)NC(=O)[C@H]1[C@@H](N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O02 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 -0.267 -0.27045 -0.9657 -0.9921 -0.8995 3067977 PK04_095278 COCCCNC(=O)[C@]1(CC(=O)N(CC2(CC3CC4CC(C3)C2)C4)[C@@H]1c5ccc(CO)cc5)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O03 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.5789 0.4702 3068512 PK04_095279 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(F)(F)F)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O04 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 -0.118 -0.12145 -0.4336 0.1207 0.1612 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O05 compound treatment 0.059 0.069639 0.2175 0.25 0.2649 0.8875 0.067 0.06355 0.2269 0.769 0.8167 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O06 compound treatment 0.176 0.18664 0.5829 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.3445 0.5104 3187520 PK04_095282 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O07 compound treatment 0.625 0.63564 1.985 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 1.1515 0.5707 3186989 PK04_095283 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O08 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.077 -0.08045 -0.2872 -0.4631 -0.9555 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O09 compound treatment -0.062 -0.051361 -0.1604 -0.187 -0.1721 -0.5766 0.071 0.06755 0.2412 -0.2862 -0.4436 3068604 PK04_095285 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O10 compound treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.4234 -0.5776 3187362 PK04_095286 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O11 mock treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 0.077 0.07355 0.2626 0.0391 0.1118 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O12 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.0566 0.217 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O13 compound treatment -0.25 -0.23936 -0.7475 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.3999 -0.5043 3068644 PK04_095287 CC(C)CNC(=O)[C@]1(C)[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O14 compound treatment -0.235 -0.22436 -0.7007 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.7232 -0.8177 3068464 PK04_095288 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O15 compound treatment 0.188 0.19864 0.6203 -0.294 -0.2791 -0.9351 -0.133 -0.13645 -0.4872 -0.463 -0.3785 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O16 compound treatment 0.111 0.12164 0.3799 -0.056 -0.041096 -0.1377 -0.118 -0.12145 -0.4336 -0.1105 -0.1865 3187164 PK04_095290 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCc3ccccc3)c4ccccc4C(=O)N2Cc5cc(F)cc(c5)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O17 compound treatment -0.294 -0.28336 -0.8849 -0.25 -0.2351 -0.7876 0.067 0.06355 0.2269 -0.8346 -0.692 3187177 PK04_095291 CC(C)CNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O18 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4963 0.791 3068546 PK04_095292 CN(C)CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O19 compound treatment -0.235 -0.22436 -0.7007 -0.1 -0.085096 -0.2851 0.0 -0.0034497 -0.0123 -0.5762 -0.7617 3187256 PK04_095293 CC(C)CNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O20 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 -0.143 -0.14645 -0.5229 -0.2516 -0.419 3187088 PK04_095294 COCCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2Cl)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O21 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 -0.143 -0.14645 -0.5229 -0.2528 -0.4142 3186494 PK04_095295 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCC(C)C)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O22 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.1036 -0.2757 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O23 compound treatment -0.25 -0.23936 -0.7475 -0.083 -0.068096 -0.2281 0.0 -0.0034497 -0.0123 -0.5704 -0.7297 3187267 PK04_095297 CC(C)CNC(=O)[C@H]1[C@@H](N(C2CCCCC2)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 O24 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.3286 -0.6727 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P01 compound treatment 0.0 0.010639 0.0332 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.4137 -0.5603 3068591 PK04_095299 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2CC4(CC5CC6CC(C5)C4)C6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P02 compound treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.4361 0.6397 3187521 PK04_095300 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P03 compound treatment 0.625 0.63564 1.985 -0.105 -0.090096 -0.3018 0.125 0.12155 0.434 1.2224 0.595 3186990 PK04_095301 COc1ccc(CCNC(=O)[C@H]2[C@@H](N(Cc3ccccc3)C(=O)c4ccccc24)c5ccc(CO)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P04 compound treatment -0.118 -0.10736 -0.3353 -0.1 -0.085096 -0.2851 0.067 0.06355 0.2269 -0.2272 -0.4588 3186985 PK04_095302 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P05 compound treatment -0.062 -0.051361 -0.1604 0.105 0.1199 0.4017 -0.125 -0.12845 -0.4586 -0.1255 -0.199 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P06 compound treatment -0.235 -0.22436 -0.7007 0.389 0.4039 1.3532 -0.062 -0.06545 -0.2337 0.2418 0.1569 3186975 PK04_095304 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P07 compound treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 0.1903 0.3266 3068548 PK04_095305 CC(C)CNC(=O)[C@H]1[C@@H](N(C(C)C)C(=O)c2ccccc12)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P08 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.1713 0.4932 3067563 PK04_095306 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(CCN5CCOCC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P09 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.8041 0.7849 3067961 PK04_095307 OCc1ccc(cc1)[C@H]2N(C3CCCCC3)C(=O)C[C@@]2(C(=O)NCc4ccccc4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P10 compound treatment -0.125 -0.11436 -0.3571 -0.375 -0.3601 -1.2064 -0.187 -0.19045 -0.68 -1.2953 -0.9057 3068015 PK04_095308 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P11 mock treatment 0.133 0.14364 0.4486 -0.2 -0.1851 -0.6201 -0.133 -0.13645 -0.4872 -0.3803 -0.4192 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P12 mock treatment -0.067 -0.056361 -0.176 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.2782 0.5311 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P13 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3187510 PK04_095309 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P14 compound treatment 0.25 0.26064 0.8139 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.6135 0.7177 3186495 PK04_095310 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NCCN5CCOCC5)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P15 compound treatment 0.125 0.13564 0.4236 -0.158 -0.1431 -0.4794 -0.312 -0.31545 -1.1263 -0.6825 -0.5269 3187437 PK04_095311 CC(C)NC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P16 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.1224 0.3115 3186625 PK04_095312 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C(C)C)C4=O)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P17 compound treatment 0.25 0.26064 0.8139 -0.143 -0.1281 -0.4292 0.25 0.24655 0.8803 0.7304 0.5736 3068541 PK04_095313 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCCN3CCOCC3)c4ccccc4C(=O)N2C5Cc6ccccc6C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P18 compound treatment 0.118 0.12864 0.4017 1.0 1.0149 3.4002 0.133 0.12955 0.4626 2.4621 0.7126 3186878 PK04_095314 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NC6CC6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P19 compound treatment 0.167 0.17764 0.5547 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 0.1059 0.1715 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P20 compound treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 0.063 0.05955 0.2126 -0.2815 -0.4676 3068271 PK04_095316 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCc6ccccc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P21 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.3287 -0.7506 3068008 PK04_095317 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P22 compound treatment 0.0 0.010639 0.0332 -0.045 -0.030096 -0.1008 -0.187 -0.19045 -0.68 -0.4316 -0.6272 3068262 PK04_095318 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P23 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.4299 0.9937 3068469 PK04_095319 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2095 P24 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A01 compound treatment -0.133 -0.12236 -0.3821 -0.077 -0.062096 -0.208 -0.214 -0.21745 -0.7764 -0.789 -0.8865 3186490 PK04_096001 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A02 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 0.0052 0.0096 3186641 PK04_096002 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A03 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 0.1569 0.2078 3068261 PK04_096003 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A04 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.1967 0.3527 3186971 PK04_096004 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A05 compound treatment -0.067 -0.056361 -0.176 -0.308 -0.2931 -0.982 0.0 -0.0034497 -0.0123 -0.6757 -0.6772 3186883 PK04_096005 COCCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A06 compound treatment -0.2 -0.18936 -0.5914 -0.4 -0.3851 -1.2902 -0.143 -0.14645 -0.5229 -1.3882 -0.9178 3068309 PK04_096006 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A07 compound treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 -0.429 -0.43245 -1.5441 -1.1013 -0.6886 3186716 PK04_096007 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2I)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A08 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.7219 0.8232 3068367 PK04_096008 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)Sc6ccc(C)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A09 compound treatment 0.143 0.15364 0.4798 0.071 0.085904 0.2878 -0.154 -0.15745 -0.5622 0.1186 0.1495 3068224 PK04_096009 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A10 compound treatment 0.133 0.14364 0.4486 -0.2 -0.1851 -0.6201 0.35 0.34655 1.2374 0.6153 0.4229 3186633 PK04_096010 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5C(F)(F)F)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A11 compound treatment -0.267 -0.25636 -0.8006 -0.375 -0.3601 -1.2064 0.0 -0.0034497 -0.0123 -1.1659 -0.8052 3186986 PK04_096011 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A12 compound treatment -0.2 -0.18936 -0.5914 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 -0.2957 -0.4547 3186640 PK04_096012 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A13 mock treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.122 -0.3005 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A14 mock treatment -0.187 -0.17636 -0.5508 -0.133 -0.1181 -0.3957 0.077 0.07355 0.2626 -0.3948 -0.5429 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A15 compound treatment 0.286 0.29664 0.9264 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 0.2391 0.2204 3186881 PK04_096013 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A16 compound treatment -0.133 -0.12236 -0.3821 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.4968 -0.8242 3186790 PK04_096014 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A17 compound treatment -0.25 -0.23936 -0.7475 -0.118 -0.1031 -0.3454 -0.071 -0.07445 -0.2658 -0.7845 -0.9066 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A18 compound treatment -0.467 -0.45636 -1.4252 -0.2 -0.1851 -0.6201 -0.214 -0.21745 -0.7764 -1.6291 -0.9377 3186802 PK04_096016 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A19 compound treatment -0.267 -0.25636 -0.8006 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -1.0119 -0.9654 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A20 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.5562 0.9601 3068141 PK04_096018 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A21 compound treatment -0.125 -0.11436 -0.3571 -0.214 -0.1991 -0.667 -0.214 -0.21745 -0.7764 -1.0396 -0.9589 3186624 PK04_096019 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5OC)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A22 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.083 -0.08645 -0.3087 0.1464 0.2387 3068200 PK04_096020 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCCN(C)C)C4=O)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A23 compound treatment -0.286 -0.27536 -0.8599 -0.375 -0.3601 -1.2064 -0.267 -0.27045 -0.9657 -1.7505 -0.9899 3068358 PK04_096021 CC(C)CNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 A24 compound treatment -0.067 -0.056361 -0.176 0.263 0.2779 0.9311 0.067 0.06355 0.2269 0.5669 0.5819 3068371 PK04_096022 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B01 compound treatment 0.533 0.54364 1.6977 -0.267 -0.2521 -0.8446 0.308 0.30455 1.0874 1.1204 0.5125 3187511 PK04_096023 CC(C)N1[C@H](c2ccc(CO)cc2)[C@](CC1=O)(C(=O)NCC(F)(F)F)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B02 compound treatment 0.133 0.14364 0.4486 0.077 0.091904 0.3079 -0.267 -0.27045 -0.9657 -0.1208 -0.109 3187030 PK04_096024 OCCCc1cc[n+](Cc2cccc(OC(F)(F)F)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B03 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B04 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.286 0.28255 1.0089 0.9859 0.8679 3068853 PK04_096026 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B05 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.214 -0.21745 -0.7764 -0.1571 -0.1837 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B06 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.3226 -0.7337 3068854 PK04_096028 C[n+]1ccc2ccc(O)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B07 compound treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 -0.167 -0.17045 -0.6086 -0.5612 -0.7611 3187352 PK04_096029 Cc1ccc(nc1)N2[C@@H](c3ccc(CO)cc3)[C@@](C)(C(=O)NCCN4CCOCC4)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B08 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.5874 -0.8821 3187112 PK04_096030 COc1cc2CC[N+](=Cc2cc1O)Cc3cc4OCOc4cc3Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B09 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.8701 0.9992 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B10 compound treatment 0.313 0.32364 1.0107 0.267 0.2819 0.9445 1.286 1.2826 4.0292 3.455 0.811 3068855 PK04_096032 C[n+]1ccc(CCCO)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B11 compound treatment -0.333 -0.32236 -1.0067 -0.375 -0.3601 -1.2064 -0.133 -0.13645 -0.4872 -1.559 -0.9477 3068374 PK04_096033 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B12 compound treatment -0.056 -0.045361 -0.1417 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.3117 0.6002 3187113 PK04_096034 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C=C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B13 mock treatment -0.286 -0.27536 -0.8599 -0.031 -0.016096 -0.0539 -0.214 -0.21745 -0.7764 -0.9759 -0.8414 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B14 mock treatment -0.333 -0.32236 -1.0067 -0.143 -0.1281 -0.4292 -0.214 -0.21745 -0.7764 -1.2773 -0.9519 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B15 compound treatment -0.25 -0.23936 -0.7475 -0.3 -0.2851 -0.9552 -0.2 -0.20345 -0.7264 -1.4024 -0.992 3187255 PK04_096035 COCCCNC(=O)[C@H]1[C@@H](N(C(=O)c2ccccc12)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B16 compound treatment -0.2 -0.18936 -0.5914 -0.154 -0.1391 -0.466 -0.143 -0.14645 -0.5229 -0.9124 -0.9953 3068856 PK04_096036 Oc1ccc2cc[n+](Cc3sc4ccccc4c3Cl)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B17 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.3714 -0.5095 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B18 compound treatment -0.214 -0.20336 -0.6351 -0.071 -0.056096 -0.1879 -0.154 -0.15745 -0.5622 -0.7997 -0.9206 3187114 PK04_096038 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C5CC5)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B19 compound treatment -0.071 -0.060361 -0.1885 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.0961 -0.2211 3187171 PK04_096039 COc1ccccc1CN2[C@H]([C@H](C(=O)NCC(C)C)c3ccccc3C2=O)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B20 compound treatment -0.176 -0.16536 -0.5164 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.8367 -0.946 3068857 PK04_096040 OCCCc1cc[n+](Cc2ccc(o2)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B21 compound treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.7233 -0.9523 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B22 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.1215 0.1268 3187115 PK04_096042 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B23 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.231 0.22755 0.8125 0.7598 0.8564 3187072 PK04_096043 CCCNC(=O)[C@H]1[C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 B24 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.467 0.46355 1.6551 0.8837 0.5314 3187116 PK04_096044 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C01 compound treatment 0.467 0.47764 1.4916 -0.214 -0.1991 -0.667 -0.333 -0.33645 -1.2013 -0.2175 -0.1072 3068218 PK04_096045 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C02 compound treatment 0.313 0.32364 1.0107 0.118 0.1329 0.4453 0.133 0.12955 0.4626 1.1077 0.9251 3186566 PK04_096046 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C03 compound treatment -0.222 -0.21136 -0.6601 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.6013 -0.8402 3186549 PK04_096047 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C04 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.6887 -0.7715 3186726 PK04_096048 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C05 compound treatment -0.187 -0.17636 -0.5508 0.053 0.067904 0.2275 -0.333 -0.33645 -1.2013 -0.8802 -0.6564 3186792 PK04_096049 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C06 compound treatment -0.333 -0.32236 -1.0067 -0.412 -0.3971 -1.3304 -0.125 -0.12845 -0.4586 -1.6141 -0.9329 3186987 PK04_096050 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C07 compound treatment -0.312 -0.30136 -0.9411 -0.312 -0.2971 -0.9954 0.0 -0.0034497 -0.0123 -1.1251 -0.8213 3068275 PK04_096051 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C08 compound treatment -0.125 -0.11436 -0.3571 -0.437 -0.4221 -1.4141 0.0 -0.0034497 -0.0123 -1.0298 -0.706 3186560 PK04_096052 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C09 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 3068147 PK04_096053 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C10 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.5211 -0.6532 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C11 mock treatment -0.312 -0.30136 -0.9411 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -1.0271 -0.8765 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C12 mock treatment -0.211 -0.20036 -0.6257 -0.125 -0.1101 -0.3689 -0.312 -0.31545 -1.1263 -1.2245 -0.9137 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C13 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.308 -0.31145 -1.112 -0.3542 -0.2952 3186974 PK04_096055 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C14 compound treatment 0.063 0.073639 0.23 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.3692 0.7682 3186876 PK04_096056 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C15 mock treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.3564 -0.5028 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C16 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C17 compound treatment -0.2 -0.18936 -0.5914 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 -0.3171 -0.4418 3186553 PK04_096057 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C18 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.1132 -0.2957 3186634 PK04_096058 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C19 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 -0.182 -0.18545 -0.6622 -0.8245 -0.9113 3186638 PK04_096059 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(Cc5ccccc5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C20 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 3068219 PK04_096060 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C21 compound treatment -0.286 -0.27536 -0.8599 -0.067 -0.052096 -0.1745 -0.214 -0.21745 -0.7764 -1.0455 -0.8923 3068151 PK04_096061 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C22 compound treatment 0.071 0.081639 0.2549 -0.2 -0.1851 -0.6201 0.063 0.05955 0.2126 -0.0881 -0.1252 3068158 PK04_096062 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CC(F)(F)F)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C23 compound treatment -0.429 -0.41836 -1.3065 -0.333 -0.3181 -1.0657 -0.2 -0.20345 -0.7264 -1.789 -0.9745 3186800 PK04_096063 COCCCNC(=O)[C@]1(CC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 C24 compound treatment -0.182 -0.17136 -0.5351 -0.1 -0.085096 -0.2851 -0.256 -0.25945 -0.9264 -1.0084 -0.9108 3068376 PK04_096064 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D01 compound treatment 0.176 0.18664 0.5829 -0.167 -0.1521 -0.5096 0.063 0.05955 0.2126 0.1651 0.2056 3068407 PK04_096065 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D02 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.0508 0.1905 3187117 PK04_096066 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5ccc(CN6CCCC6)cc5)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D03 compound treatment 0.529 0.53964 1.6852 0.667 0.6819 2.2846 0.375 0.37155 1.3266 3.0579 0.9759 3187274 PK04_096067 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2CC5(CC6CC7CC(C6)C5)C7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D04 compound treatment -0.04 -0.029361 -0.0917 -0.222 -0.2071 -0.6938 -0.25 -0.25345 -0.905 -0.976 -0.8531 3068858 PK04_096068 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C=C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D05 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.1132 0.2523 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D06 compound treatment -0.056 -0.045361 -0.1417 -0.056 -0.041096 -0.1377 -0.167 -0.17045 -0.6086 -0.5127 -0.8012 3187118 PK04_096070 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6ccc(CN7CCCC7)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D07 compound treatment -0.053 -0.042361 -0.1323 -0.211 -0.1961 -0.657 -0.187 -0.19045 -0.68 -0.8483 -0.8885 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D08 compound treatment -0.222 -0.21136 -0.6601 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 -0.3789 -0.5124 3068859 PK04_096072 OCc1ccc(cc1)c2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D09 compound treatment 0.056 0.066639 0.2081 -0.011 0.0039045 0.0131 -0.118 -0.12145 -0.4336 -0.1227 -0.2549 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D10 compound treatment -0.176 -0.16536 -0.5164 -0.235 -0.2201 -0.7374 -0.25 -0.25345 -0.905 -1.2464 -0.9764 3068860 PK04_096074 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D11 mock treatment 0.063 0.073639 0.23 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 0.0426 0.088 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D12 mock treatment -0.267 -0.25636 -0.8006 -0.333 -0.3181 -1.0657 -0.412 -0.41545 -1.4834 -1.9339 -0.9697 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D13 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5935 0.8558 3187429 PK04_096075 C[C@]1([C@@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4)C(=O)NCCN5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D14 compound treatment 0.267 0.27764 0.867 0.059 0.073904 0.2476 0.267 0.26355 0.941 1.1868 0.9106 3187119 PK04_096076 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cccc(OC(F)(F)F)c5)C2C=C3CCCO)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D15 mock treatment -0.118 -0.10736 -0.3353 -0.086 -0.071096 -0.2382 -0.133 -0.13645 -0.4872 -0.6124 -0.9605 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D16 mock treatment 0.0 0.010639 0.0332 0.294 0.3089 1.0349 0.231 0.22755 0.8125 1.0858 0.825 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D17 compound treatment 0.188 0.19864 0.6203 0.375 0.3899 1.3063 0.071 0.06755 0.2412 1.2516 0.8537 3187348 PK04_096077 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(C)C)C(=O)c2ccccc21)c3ccc(CO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D18 compound treatment -0.353 -0.34236 -1.0692 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -1.0501 -0.8085 3068861 PK04_096078 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C4CC4)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D19 compound treatment -0.529 -0.51836 -1.6188 -0.389 -0.3741 -1.2533 -0.2 -0.20345 -0.7264 -2.0776 -0.9564 3187354 PK04_096079 CC(C)NC(=O)[C@]1(C)[C@@H](N(C(=O)c2ccccc21)c3ccc(C)cn3)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D20 compound treatment 0.0 0.010639 0.0332 0.933 0.9479 3.1758 -0.067 -0.07045 -0.2515 1.7075 0.536 3187120 PK04_096080 OCc1ccc(cc1)c2cc[n+](Cc3sc4ccccc4c3Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D21 compound treatment -0.437 -0.42636 -1.3315 0.067 0.081904 0.2744 -0.133 -0.13645 -0.4872 -0.8916 -0.6174 3187433 PK04_096081 CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D22 compound treatment -0.4 -0.38936 -1.2159 -0.286 -0.2711 -0.9082 -0.286 -0.28945 -1.0335 -1.8231 -0.9929 3068862 PK04_096082 COc1cc2CCN(C)C(C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D23 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.133 0.12955 0.4626 0.7986 0.7976 3068462 PK04_096083 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NC3CC3)c4ccccc4C(=O)N2Cc5ccccc5C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 D24 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.4835 0.5917 3187121 PK04_096084 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E01 mock treatment 0.067 0.077639 0.2425 -0.077 -0.062096 -0.208 0.077 0.07355 0.2626 0.1715 0.4147 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E02 mock treatment -0.111 -0.10036 -0.3134 -0.267 -0.2521 -0.8446 -0.214 -0.21745 -0.7764 -1.1168 -0.9391 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E03 compound treatment 0.357 0.36764 1.1481 0.333 0.3479 1.1656 0.077 0.07355 0.2626 1.4874 0.8977 3186708 PK04_096085 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E04 compound treatment 0.333 0.34364 1.0731 0.313 0.3279 1.0986 0.0 -0.0034497 -0.0123 1.2467 0.8118 3186710 PK04_096086 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E05 compound treatment -0.083 -0.072361 -0.226 -0.176 -0.1611 -0.5397 0.071 0.06755 0.2412 -0.3028 -0.4785 3186888 PK04_096087 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E06 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.286 0.28255 1.0089 0.9931 0.8722 3186565 PK04_096088 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(Cc7ccccc7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E07 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2288 -0.8389 3186983 PK04_096089 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E08 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 3067581 PK04_096090 CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E09 mock treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 -0.267 -0.27045 -0.9657 -0.7749 -0.7736 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E10 mock treatment -0.154 -0.14336 -0.4477 -0.231 -0.2161 -0.724 0.0 -0.0034497 -0.0123 -0.6836 -0.803 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E11 compound treatment -0.286 -0.27536 -0.8599 -0.088 -0.073096 -0.2449 -0.133 -0.13645 -0.4872 -0.9192 -0.9027 3186717 PK04_096091 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E12 compound treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.0342 0.1126 3068221 PK04_096092 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E13 compound treatment -0.071 -0.060361 -0.1885 -0.083 -0.068096 -0.2281 -0.154 -0.15745 -0.5622 -0.5651 -0.8895 3068273 PK04_096093 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E14 compound treatment -0.038 -0.027361 -0.0854 -0.067 -0.052096 -0.1745 -0.4 -0.40345 -1.4405 -0.9818 -0.6754 3068377 PK04_096094 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E15 compound treatment 0.214 0.22464 0.7015 0.077 0.091904 0.3079 -0.077 -0.08045 -0.2872 0.417 0.5096 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E16 compound treatment -0.19 -0.17936 -0.5601 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 -0.6191 -0.7786 3186635 PK04_096096 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E17 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2335 -0.7082 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E18 mock treatment -0.2 -0.18936 -0.5914 0.059 0.073904 0.2476 -0.214 -0.21745 -0.7764 -0.6467 -0.6423 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E19 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.6219 -0.9822 3186791 PK04_096097 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 3068233 PK04_096098 CC(C)N1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E21 compound treatment 0.143 0.15364 0.4798 -0.214 -0.1991 -0.667 -0.067 -0.07045 -0.2515 -0.2533 -0.2948 3186719 PK04_096099 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)Sc6ccc(C)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E22 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.154 0.15055 0.5375 0.4957 0.8118 3186789 PK04_096100 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E23 compound treatment -0.4 -0.38936 -1.2159 -0.25 -0.2351 -0.7876 -0.071 -0.07445 -0.2658 -1.3102 -0.8895 3186803 PK04_096101 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 E24 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.9911 0.8222 3186711 PK04_096102 CN(C)CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F01 mock treatment -0.429 -0.41836 -1.3065 -0.231 -0.2161 -0.724 -0.125 -0.12845 -0.4586 -1.4371 -0.9197 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F02 mock treatment -0.267 -0.25636 -0.8006 -0.154 -0.1391 -0.466 -0.143 -0.14645 -0.5229 -1.0332 -0.9713 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F03 compound treatment 0.467 0.47764 1.4916 -0.192 -0.1771 -0.5933 0.4 0.39655 1.4159 1.3361 0.6242 3068521 PK04_096103 CCCNC(=O)[C@H]1[C@@H](N(C2Cc3ccccc3C2)C(=O)c4ccccc14)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F04 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.6074 -0.9823 3187122 PK04_096104 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F05 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3009 0.8928 3068461 PK04_096105 CCCNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F06 compound treatment 0.176 0.18664 0.5829 0.143 0.1579 0.529 -0.154 -0.15745 -0.5622 0.3174 0.3281 3068863 PK04_096106 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F07 compound treatment -0.083 -0.072361 -0.226 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.0402 0.1052 3187077 PK04_096107 CC(C)CNC(=O)[C@H]1[C@@H](N(Cc2ccccc2C(F)(F)F)C(=O)c3ccccc13)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F08 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.071 0.06755 0.2412 1.1011 0.8969 3187123 PK04_096108 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CN5CCCC5)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F09 mock treatment -0.267 -0.25636 -0.8006 -0.067 -0.052096 -0.1745 -0.286 -0.28945 -1.0335 -1.1597 -0.8793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F10 mock treatment -0.214 -0.20336 -0.6351 -0.154 -0.1391 -0.466 -0.231 -0.23445 -0.8371 -1.119 -0.9735 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F11 compound treatment 0.5 0.51064 1.5947 0.533 0.5479 1.8356 1.154 1.1506 3.8261 4.1895 0.9241 3187438 PK04_096109 CN(C)CCCNC(=O)[C@]1(C)[C@@H](N(Cc2ccccc2)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F12 compound treatment 2.4 2.4106 4.5386 2.938 2.9529 5.1877 1.667 1.6636 4.5113 8.2201 0.9978 3187124 PK04_096110 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(C=C1C(=O)OC)c3ccc(CO)cc3)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F13 compound treatment 0.125 0.13564 0.4236 -0.214 -0.1991 -0.667 0.167 0.16355 0.584 0.1966 0.2001 3068559 PK04_096111 OCc1ccc(cc1)[C@H]2[C@H](C(=O)NCC(F)(F)F)c3ccccc3C(=O)N2C4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3068864 PK04_096112 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F15 compound treatment -0.059 -0.048361 -0.151 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.1628 0.3461 3186801 PK04_096113 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F16 compound treatment 0.267 0.27764 0.867 0.615 0.6299 2.1104 -0.071 -0.07445 -0.2658 1.5655 0.6816 3187125 PK04_096114 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F17 mock treatment -0.357 -0.34636 -1.0816 -0.357 -0.3421 -1.1461 -0.214 -0.21745 -0.7764 -1.7345 -0.9873 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F18 mock treatment -0.267 -0.25636 -0.8006 -0.077 -0.062096 -0.208 -0.231 -0.23445 -0.8371 -1.0656 -0.9055 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F19 compound treatment -0.078 -0.067361 -0.2104 -0.071 -0.056096 -0.1879 -0.077 -0.08045 -0.2872 -0.3958 -0.9831 3186718 PK04_096115 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NC6CC6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F20 compound treatment -0.071 -0.060361 -0.1885 0.056 0.070904 0.2376 0.071 0.06755 0.2412 0.1676 0.4325 3068865 PK04_096116 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F21 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.385 0.38155 1.3623 0.7244 0.5026 3067569 PK04_096117 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F22 compound treatment -0.071 -0.060361 -0.1885 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.1888 0.4594 3187126 PK04_096118 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(C=C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F23 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.7678 0.7315 3068643 PK04_096119 COCCCNC(=O)[C@]1(C)[C@@H](N(Cc2cc(F)cc(c2)C(F)(F)F)C(=O)c3ccccc31)c4ccc(CO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 F24 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.333 0.32955 1.1767 0.9792 0.7156 3187127 PK04_096120 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)c5cccs5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G01 compound treatment -0.083 -0.072361 -0.226 0.643 0.6579 2.2042 -0.143 -0.14645 -0.5229 0.8402 0.3691 3186434 PK04_096121 CN(C)CCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G02 compound treatment -0.118 -0.10736 -0.3353 -0.214 -0.1991 -0.667 0.067 0.06355 0.2269 -0.4477 -0.5737 3067602 PK04_096122 CC(C)N1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G03 mock treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 -0.0619 -0.1792 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G04 mock treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.6128 -0.7971 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G05 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.071 0.06755 0.2412 0.9803 0.8679 3068238 PK04_096123 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G06 compound treatment -0.625 -0.61436 -1.9186 -0.4 -0.3851 -1.2902 -0.133 -0.13645 -0.4872 -2.1339 -0.9031 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G07 compound treatment -0.071 -0.060361 -0.1885 -0.286 -0.2711 -0.9082 -0.2 -0.20345 -0.7264 -1.0526 -0.8934 3186805 PK04_096125 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G08 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 -0.143 -0.14645 -0.5229 0.2133 0.2601 3186712 PK04_096126 COCCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G09 compound treatment 0.071 0.081639 0.2549 -0.071 -0.056096 -0.1879 0.214 0.21055 0.7518 0.4727 0.5795 3068360 PK04_096127 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G10 compound treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 -0.214 -0.21745 -0.7764 -1.1477 -0.9926 3186431 PK04_096128 COc1ccc(CCN2C(=O)[C@]3(CC(=O)N([C@@H]3c4ccc(CO)cc24)C5CCCCC5)c6ccc(cc6)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G11 compound treatment -0.071 -0.060361 -0.1885 -0.357 -0.3421 -1.1461 0.0 -0.0034497 -0.0123 -0.7777 -0.6695 3186642 PK04_096129 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2I)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G12 compound treatment -0.133 -0.12236 -0.3821 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.1671 0.2673 3068326 PK04_096130 CCCNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G13 compound treatment -0.133 -0.12236 -0.3821 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.1933 -0.9512 3186484 PK04_096131 CCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G14 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 -0.133 -0.13645 -0.4872 0.1536 0.1765 3068146 PK04_096132 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G15 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1125 -0.2058 3068195 PK04_096133 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(C6CC6)C4=O)c7ccccc7C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G16 compound treatment 5.933 5.9436 5.6892 -0.133 -0.1181 -0.3957 2.143 2.1396 4.9628 5.9215 0.7833 3068279 PK04_096134 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G17 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 -0.133 -0.13645 -0.4872 0.1217 0.1735 3068328 PK04_096135 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G18 compound treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 0.1714 0.2634 3068311 PK04_096136 CN(C)CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G19 mock treatment -0.267 -0.25636 -0.8006 -0.133 -0.1181 -0.3957 0.1 0.09655 0.3447 -0.4916 -0.5136 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G20 mock treatment -0.267 -0.25636 -0.8006 -0.267 -0.2521 -0.8446 0.067 0.06355 0.2269 -0.8188 -0.6906 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G21 compound treatment -0.286 -0.27536 -0.8599 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.7507 -0.8188 3068284 PK04_096137 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G22 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 3186501 PK04_096138 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G23 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.1774 0.4629 3186555 PK04_096139 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 G24 compound treatment -0.187 -0.17636 -0.5508 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.918 -0.924 3186877 PK04_096140 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H01 compound treatment 0.357 0.36764 1.1481 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.3933 0.9492 3186629 PK04_096141 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H02 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.133 -0.13645 -0.4872 -0.1191 -0.2176 3068866 PK04_096142 OCc1ccc(cc1)c2cc[n+](Cc3cc4OCOc4cc3Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H03 mock treatment -0.118 -0.10736 -0.3353 -0.611 -0.5961 -1.9971 -0.267 -0.27045 -0.9657 -1.9041 -0.8487 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H04 mock treatment 0.0 0.010639 0.0332 -0.267 -0.2521 -0.8446 0.786 0.78255 2.7941 1.1447 0.3921 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H05 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.3024 -0.3627 3186432 PK04_096143 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(Cc5ccccc5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H06 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 3068867 PK04_096144 OCc1ccc(cc1)c2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H07 compound treatment 0.0 0.010639 0.0332 -0.294 -0.2791 -0.9351 -0.067 -0.07045 -0.2515 -0.6659 -0.6873 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H08 compound treatment -0.118 -0.10736 -0.3353 -0.125 -0.1101 -0.3689 -0.25 -0.25345 -0.905 -0.929 -0.8992 3068868 PK04_096146 COc1cc2CC[N+](=Cc2cc1O)Cc3sc4ccccc4c3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H09 compound treatment 0.267 0.27764 0.867 0.429 0.4439 1.4872 0.333 0.32955 1.1767 2.0386 0.9776 3186637 PK04_096147 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H10 compound treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.8447 -0.9458 3187129 PK04_096148 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(C4CC4)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H11 compound treatment -0.2 -0.18936 -0.5914 -0.187 -0.1721 -0.5766 -0.2 -0.20345 -0.7264 -1.0937 -0.9943 3187130 PK04_096149 CC1(C)OB(OC1(C)C)/C=C\CC(OC(=O)c2ccncc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H12 compound treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.4742 -0.5981 3187131 PK04_096150 C[n+]1ccc(cc1)c2ccc(CO)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H13 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 3068898 PK04_096151 COC(=O)c1ccc(OC)c(/C=C\CC(OC(=O)C)c2ccccc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H14 compound treatment 0.533 0.54364 1.6977 0.438 0.4529 1.5174 0.133 0.12955 0.4626 2.1233 0.9138 3187132 PK04_096152 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6cccs6)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H15 compound treatment 0.059 0.069639 0.2175 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.2187 -0.4159 3187133 PK04_096153 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H16 compound treatment 0.071 0.081639 0.2549 0.056 0.070904 0.2376 -0.071 -0.07445 -0.2658 0.1309 0.2986 3187134 PK04_096154 OCc1ccc(cc1)C2=CC(N(Cc3cccc(OC(F)(F)F)c3)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C2)c6cccs6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H17 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 -0.067 -0.07045 -0.2515 -0.4377 -0.7338 3068899 PK04_096155 COC(=O)c1ccc(OC)c(/C=C\CC(CCc2ccccc2)OC(=O)c3ccncc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H18 compound treatment -0.176 -0.16536 -0.5164 -0.059 -0.044096 -0.1477 -0.2 -0.20345 -0.7264 -0.8028 -0.8887 3068900 PK04_096156 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C5CC5)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H19 mock treatment -0.25 -0.23936 -0.7475 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.5182 -0.6816 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H20 mock treatment -0.235 -0.22436 -0.7007 -0.312 -0.2971 -0.9954 0.0 -0.0034497 -0.0123 -0.9863 -0.8102 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H21 compound treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.4742 -0.5981 3187204 PK04_096157 CC(C)(C)OC(=O)COc1cccc(c1)C(=O)CCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H22 compound treatment -0.133 -0.12236 -0.3821 -0.4 -0.3851 -1.2902 -0.2 -0.20345 -0.7264 -1.3849 -0.9057 3187205 PK04_096158 OCCCc1cc[n+](Cc2cc3OCOc3cc2Br)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H23 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4122 0.8349 3068901 PK04_096159 COc1ccc(/C=C/C(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 H24 compound treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.3026 -0.5239 3187206 PK04_096160 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(CCCO)C=C1C(=O)OC)C4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I01 compound treatment -0.357 -0.34636 -1.0816 0.083 0.097904 0.328 -0.308 -0.31145 -1.112 -1.0772 -0.6793 3186796 PK04_096161 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I02 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.4908 0.599 3186628 PK04_096162 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4Cl)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I03 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 -0.077 -0.08045 -0.2872 0.3801 0.4915 3186882 PK04_096163 CN(C)CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I04 compound treatment -0.067 -0.056361 -0.176 -0.231 -0.2161 -0.724 -0.154 -0.15745 -0.5622 -0.8442 -0.9045 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I05 mock treatment -0.071 -0.060361 -0.1885 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.5011 -0.7227 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I06 mock treatment -0.471 -0.46036 -1.4377 -0.471 -0.4561 -1.5281 -0.214 -0.21745 -0.7764 -2.1605 -0.9658 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I07 compound treatment -0.333 -0.32236 -1.0067 -0.231 -0.2161 -0.724 -0.231 -0.23445 -0.8371 -1.4825 -0.9909 3186430 PK04_096165 OCc1ccc2[C@H]3N(C4CCCCC4)C(=O)C[C@@]3(C(=O)N(C5CC5)c2c1)c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I08 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.214 0.21055 0.7518 0.5102 0.6138 3186557 PK04_096166 CC(C)CNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I09 compound treatment -0.067 -0.056361 -0.176 -0.286 -0.2711 -0.9082 0.267 0.26355 0.941 -0.0827 -0.0627 3186558 PK04_096167 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I10 compound treatment -0.214 -0.20336 -0.6351 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.1019 0.0979 3068320 PK04_096168 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I11 compound treatment -0.25 -0.23936 -0.7475 -0.429 -0.4141 -1.3873 0.063 0.05955 0.2126 -1.1098 -0.6979 3068364 PK04_096169 COCCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I12 compound treatment 0.067 0.077639 0.2425 0.056 0.070904 0.2376 0.333 0.32955 1.1767 0.9565 0.781 3186489 PK04_096170 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCCN6CCOCC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I13 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 3186807 PK04_096171 CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I14 compound treatment -0.187 -0.17636 -0.5508 -0.286 -0.2711 -0.9082 -0.067 -0.07045 -0.2515 -0.9876 -0.9047 3068281 PK04_096172 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I15 compound treatment 0.2 0.21064 0.6578 0.077 0.091904 0.3079 0.077 0.07355 0.2626 0.7092 0.9182 3186567 PK04_096173 CN(C)CCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I16 compound treatment -0.125 -0.11436 -0.3571 -0.231 -0.2161 -0.724 -0.077 -0.08045 -0.2872 -0.79 -0.922 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I17 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.4792 0.8097 3186973 PK04_096175 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I18 compound treatment -0.235 -0.22436 -0.7007 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.4853 -0.6814 3068148 PK04_096176 CC(C)NC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(Cc3ccccc3Cl)C(=O)c4ccccc41)c5ccc(CO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I19 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 0.1643 0.3469 3068239 PK04_096177 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I20 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.4864 0.8147 3068268 PK04_096178 CCCNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I21 mock treatment -0.067 -0.056361 -0.176 -0.214 -0.1991 -0.667 -0.214 -0.21745 -0.7764 -0.935 -0.9002 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I22 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.083 -0.08645 -0.3087 -0.2582 -0.7072 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I23 compound treatment -0.2 -0.18936 -0.5914 -0.062 -0.047096 -0.1578 -0.071 -0.07445 -0.2658 -0.586 -0.8782 3186564 PK04_096179 OCc1ccc(cc1)[C@@H]2N(C3CCCCC3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 I24 compound treatment -0.267 -0.25636 -0.8006 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.7635 -0.8045 3068366 PK04_096180 CC(C)CNC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J01 compound treatment 0.125 0.13564 0.4236 0.571 0.5859 1.963 -0.133 -0.13645 -0.4872 1.0966 0.5307 1230870 PK04_096181 Oc1cccc(c1)C(=O)CCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J02 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 0.3648 0.3466 3187207 PK04_096182 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)C3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J03 compound treatment 0.176 0.18664 0.5829 -0.294 -0.2791 -0.9351 0.067 0.06355 0.2269 -0.0723 -0.0643 3068902 PK04_096183 COc1ccc(CC[C@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J04 compound treatment 0.688 0.69864 2.1818 0.526 0.5409 1.8122 0.133 0.12955 0.4626 2.573 0.8954 3187208 PK04_096184 CN1C(=O)C2C(C3C(N(Cc4cccc(OC(F)(F)F)c4)C2C=C3CCCO)c5cccs5)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J05 mock treatment -0.4 -0.38936 -1.2159 -0.286 -0.2711 -0.9082 -0.143 -0.14645 -0.5229 -1.5283 -0.9521 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J06 mock treatment -0.357 -0.34636 -1.0816 -0.357 -0.3421 -1.1461 -0.385 -0.38845 -1.387 -2.087 -0.9941 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J07 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.154 0.15055 0.5375 0.4957 0.8118 3187209 PK04_096185 CCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C1=O)c5cccc(O)c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J08 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1689 0.6495 3068903 PK04_096186 OCc1ccc(cc1)C2=CC(C3CC3)N(Cc4cc5OCOc5cc4Br)/C(=N\P(=O)(Oc6ccccc6)Oc7ccccc7)/C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J09 compound treatment 0.267 0.27764 0.867 -0.067 -0.052096 -0.1745 0.429 0.42555 1.5194 1.2771 0.7264 1032549 PK04_096187 CCOC(=O)C1CCCCN1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J10 compound treatment -0.214 -0.20336 -0.6351 -0.286 -0.2711 -0.9082 -0.143 -0.14645 -0.5229 -1.1929 -0.9735 3187210 PK04_096188 COc1cc2CCN(C)C(C=C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J11 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.419 0.7593 3187211 PK04_096189 CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J12 compound treatment -0.267 -0.25636 -0.8006 -0.437 -0.4221 -1.4141 0.133 0.12955 0.4626 -1.0116 -0.5987 3187212 PK04_096190 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4ccc(CN5CCCC5)cc4)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J13 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.677 0.899 3068904 PK04_096191 [O-][N+](=O)c1cc(Br)ccc1C(=O)NCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J14 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.2 -0.20345 -0.7264 -0.0948 -0.1054 3068905 PK04_096192 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C=C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J15 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.6321 0.8961 3187213 PK04_096193 CC(=O)Nc1cc(Br)ccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J16 compound treatment 0.188 0.19864 0.6203 -0.187 -0.1721 -0.5766 -0.071 -0.07445 -0.2658 -0.1282 -0.1444 3187214 PK04_096194 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(c5cccs5)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J17 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.6194 0.7688 3068906 PK04_096195 CC(=O)Nc1cc(Br)ccc1C(=O)NCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J18 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 -0.0414 -0.0632 3187215 PK04_096196 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5cccs5)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J19 compound treatment 0.357 0.36764 1.1481 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.6936 0.5838 3068907 PK04_096197 Brc1ccc2c(=O)oc(nc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J20 compound treatment -0.133 -0.12236 -0.3821 0.294 0.3089 1.0349 0.071 0.06755 0.2412 0.5161 0.4571 3187216 PK04_096198 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4ccc(CN5CCCC5)cc4)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J21 mock treatment -0.267 -0.25636 -0.8006 -0.429 -0.4141 -1.3873 -0.071 -0.07445 -0.2658 -1.4167 -0.8725 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J22 mock treatment -0.143 -0.13236 -0.4134 -0.071 -0.056096 -0.1879 -0.154 -0.15745 -0.5622 -0.6717 -0.9295 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J23 compound treatment -0.286 -0.27536 -0.8599 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.5857 -0.5996 3068908 PK04_096199 Nc1cc(Br)ccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 J24 compound treatment 0.294 0.30464 0.9514 0.611 0.6259 2.097 0.875 0.87155 3.1119 3.5566 0.9187 3068910 PK04_096200 Oc1ccc2cc[n+](Cc3ccc(o3)[N+](=O)[O-])cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K01 compound treatment -0.133 -0.12236 -0.3821 -0.154 -0.1391 -0.466 -0.267 -0.27045 -0.9657 -1.0472 -0.92 3068198 PK04_096201 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(Cc6ccccc6)C4=O)c7ccccc7C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K02 compound treatment -0.187 -0.17636 -0.5508 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.8277 -0.9912 3186870 PK04_096202 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K03 compound treatment -0.125 -0.11436 -0.3571 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.2295 0.2712 3068155 PK04_096203 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K04 compound treatment 0.059 0.069639 0.2175 0.313 0.3279 1.0986 0.467 0.46355 1.6551 1.7154 0.8584 3186875 PK04_096204 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K05 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.2582 0.4455 3068359 PK04_096205 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NC4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K06 compound treatment -0.118 -0.10736 -0.3353 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.6717 -0.9423 3186626 PK04_096206 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CC(F)(F)F)C4=O)c6ccccc6C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K07 mock treatment -0.4 -0.38936 -1.2159 -0.067 -0.052096 -0.1745 -0.1 -0.10345 -0.3694 -1.016 -0.7921 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K08 mock treatment -0.333 -0.32236 -1.0067 -0.333 -0.3181 -1.0657 -0.071 -0.07445 -0.2658 -1.35 -0.9061 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K09 compound treatment 0.357 0.36764 1.1481 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.6678 0.5519 3186869 PK04_096207 COc1ccc(CCNC(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K10 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.6113 -0.9379 3068235 PK04_096208 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K11 compound treatment -0.4 -0.38936 -1.2159 -0.333 -0.3181 -1.0657 -0.267 -0.27045 -0.9657 -1.8748 -0.9955 3186487 PK04_096209 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(Cc7ccccc7)c2c1)c8ccc(cc8)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K12 compound treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.2918 0.5364 3068411 PK04_096210 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K13 compound treatment -0.111 -0.10036 -0.3134 5.125 5.1399 5.9373 -0.143 -0.14645 -0.5229 2.945 0.4934 3068329 PK04_096211 CC(C)NC(=O)[C@]1(CC(=O)N([C@@H]1c2ccc(CO)cc2)C3CCCCC3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K14 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.4548 0.5925 3067608 PK04_096212 COCCCN1C(=O)[C@]2(CC(=O)N([C@@H]2c3ccc(CO)cc13)C4CCCCC4)c5ccc(cc5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K15 mock treatment -0.062 -0.051361 -0.1604 -0.2 -0.1851 -0.6201 -0.133 -0.13645 -0.4872 -0.7319 -0.9095 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K16 mock treatment -0.235 -0.22436 -0.7007 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.2532 -0.3365 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K17 compound treatment -0.312 -0.30136 -0.9411 -0.267 -0.2521 -0.8446 -0.333 -0.33645 -1.2013 -1.7246 -0.9887 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K18 compound treatment -0.176 -0.16536 -0.5164 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3964 -0.7338 3186636 PK04_096214 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K19 compound treatment -0.312 -0.30136 -0.9411 -0.467 -0.4521 -1.5147 -0.167 -0.17045 -0.6086 -1.7692 -0.939 3186793 PK04_096215 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K20 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.154 0.15055 0.5375 0.2384 0.4249 3186637 PK04_096216 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K21 compound treatment 0.071 0.081639 0.2549 0.133 0.1479 0.4955 -0.133 -0.13645 -0.4872 0.152 0.2053 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K22 compound treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 0.143 0.13955 0.4983 -0.172 -0.2111 3186873 PK04_096218 CCCNC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K23 mock treatment -0.214 -0.20336 -0.6351 -0.214 -0.1991 -0.667 -0.267 -0.27045 -0.9657 -1.3093 -0.9812 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 K24 mock treatment -0.267 -0.25636 -0.8006 -0.125 -0.1101 -0.3689 -0.125 -0.12845 -0.4586 -0.94 -0.946 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L01 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.214 -0.21745 -0.7764 -0.5202 -0.656 3068940 PK04_096219 Cc1nc2cc(Br)ccc2c(=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L02 compound treatment 0.4 0.41064 1.2824 0.438 0.4529 1.5174 0.067 0.06355 0.2269 1.7474 0.8739 3187217 PK04_096220 COc1cc2CCN(Cc3cc4OCOc4cc3Br)C(c5ccc(CN6CCCC6)cc5)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L03 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3068941 PK04_096221 CC(C)c1nc2cc(Br)ccc2c(=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L04 compound treatment 0.267 0.27764 0.867 0.429 0.4439 1.4872 0.0 -0.0034497 -0.0123 1.3521 0.7854 3068942 PK04_096222 COc1cc2CCN(Cc3sc4ccccc4c3Cl)C(C)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L05 compound treatment 0.706 0.71664 2.238 0.167 0.1819 0.6094 0.267 0.26355 0.941 2.1873 0.8738 3187218 PK04_096223 Cc1nc2cc(Br)ccc2c(=O)n1Cc3cccc(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L06 compound treatment -0.375 -0.36436 -1.1379 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.9913 -0.818 3068943 PK04_096224 COc1cc2CCN(C)C(c3cccs3)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L07 mock treatment -0.222 -0.21136 -0.6601 -0.333 -0.3181 -1.0657 -0.067 -0.07045 -0.2515 -1.1416 -0.8929 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L08 mock treatment -0.533 -0.52236 -1.6313 -0.562 -0.5471 -1.8329 -0.2 -0.20345 -0.7264 -2.4195 -0.9455 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L09 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.267 0.26355 0.941 1.3003 0.9553 3187219 PK04_096225 Oc1cccc(CNC(=O)c2ccc(Br)cc2NC(=O)c3ccccc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L10 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.3281 -0.7683 3187220 PK04_096226 COC(=O)C1=CN(Cc2cc3OCOc3cc2Br)C(C=C(C=C1C(=O)OC)c4ccc(CO)cc4)C5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L11 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.4322 -0.9498 3068944 PK04_096227 Oc1cccc(Cn2c(nc3cc(Br)ccc3c2=O)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L12 compound treatment -0.133 -0.12236 -0.3821 -0.4 -0.3851 -1.2902 -0.125 -0.12845 -0.4586 -1.2303 -0.8654 3187221 PK04_096228 CN1C(=O)C2C(C3C(N(Cc4cc5OCOc5cc4Br)C2C=C3CCCO)c6ccc(CN7CCCC7)cc6)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L13 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.286 0.28255 1.0089 0.5009 0.489 1980253 PK04_096229 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2)/C#N)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L14 compound treatment 0.533 0.54364 1.6977 0.438 0.4529 1.5174 0.125 0.12155 0.434 2.1068 0.9089 3068945 PK04_096230 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L15 mock treatment -0.294 -0.28336 -0.8849 -0.158 -0.1431 -0.4794 -0.185 -0.18845 -0.6729 -1.1762 -0.9715 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L16 mock treatment -0.286 -0.27536 -0.8599 0.071 0.085904 0.2878 0.059 0.05555 0.1983 -0.2158 -0.2325 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L17 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.5563 0.6304 3187222 PK04_096231 Cc1c(NC(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L18 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.0464 -0.1088 3187223 PK04_096232 OCCCC1=CC(N(Cc2cc3OCOc3cc2Br)/C(=N\P(=O)(Oc4ccccc4)Oc5ccccc5)/C1)c6cccs6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L19 compound treatment 0.118 0.12864 0.4017 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.6197 0.9723 3068946 PK04_096233 Cc1c(NC(=O)/C(=C/C=C/c2ccc(cc2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L20 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.7822 0.999 3187224 PK04_096234 OCCCC1=CC(N(Cc2cccc(OC(F)(F)F)c2)/C(=N\P(=O)(Oc3ccccc3)Oc4ccccc4)/C1)c5cccs5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L21 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.563 0.55955 1.9979 1.3069 0.638 3068947 PK04_096235 CN(C)c1ccc(/C=C/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L22 compound treatment -0.25 -0.23936 -0.7475 -0.467 -0.4521 -1.5147 -0.062 -0.06545 -0.2337 -1.441 -0.8451 3187225 PK04_096236 COc1cc2CCN(C)C(C3CC3)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L23 mock treatment -0.067 -0.056361 -0.176 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.4451 0.5742 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 L24 mock treatment -0.4 -0.38936 -1.2159 -0.5 -0.4851 -1.6252 -0.333 -0.33645 -1.2013 -2.3339 -0.9895 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M01 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.154 0.15055 0.5375 0.6281 0.9442 3186502 PK04_096237 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M02 compound treatment 0.533 0.54364 1.6977 0.385 0.3999 1.3398 0.071 0.06755 0.2412 1.893 0.8699 3186497 PK04_096238 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@@](Cc4ccccc4I)(C(=O)NC(C)C)c5ccccc5C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M03 compound treatment -0.071 -0.060361 -0.1885 -0.077 -0.062096 -0.208 -0.231 -0.23445 -0.8371 -0.7122 -0.8067 3068404 PK04_096239 COCCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M04 compound treatment 0.333 0.34364 1.0731 0.462 0.4769 1.5978 0.231 0.22755 0.8125 2.0111 0.9626 3186643 PK04_096240 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M05 compound treatment -0.077 -0.066361 -0.2072 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2469 -0.84 3186723 PK04_096241 CCCNC(=O)[C@]1(CC(=O)N(Cc2ccccc2Cl)[C@@H]1c3ccc(CO)cc3I)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M06 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.4278 0.5934 3186868 PK04_096242 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3)C4CCCCC4)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M07 compound treatment -0.429 -0.41836 -1.3065 -0.308 -0.2931 -0.982 -0.308 -0.31145 -1.112 -1.9633 -0.9931 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M08 compound treatment 0.214 0.22464 0.7015 0.154 0.1689 0.5659 0.308 0.30455 1.0874 1.3596 0.9626 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M09 mock treatment -0.267 -0.25636 -0.8006 -0.286 -0.2711 -0.9082 -0.231 -0.23445 -0.8371 -1.4699 -0.9986 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M10 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.154 -0.15745 -0.5622 0.0 1.0E-4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.7513 0.7232 3186496 PK04_096245 COc1ccc(CCNC(=O)[C@]2(Cc3ccccc3I)[C@@H](N(Cc4ccccc4OC)C(=O)c5ccccc52)c6ccc(CO)cc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M12 compound treatment -0.267 -0.25636 -0.8006 -0.353 -0.3381 -1.1327 0.0 -0.0034497 -0.0123 -1.1233 -0.8098 3068379 PK04_096246 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M13 mock treatment 0.067 0.077639 0.2425 -0.077 -0.062096 -0.208 -0.154 -0.15745 -0.5622 -0.3047 -0.4712 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M14 mock treatment -0.071 -0.060361 -0.1885 -0.154 -0.1391 -0.466 -0.071 -0.07445 -0.2658 -0.5314 -0.9344 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M15 compound treatment -0.143 -0.13236 -0.4134 -0.077 -0.062096 -0.208 -0.077 -0.08045 -0.2872 -0.5246 -0.9632 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-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M16 compound treatment 0.214 0.22464 0.7015 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.7246 0.8039 3186886 PK04_096248 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M17 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.1178 -0.4015 3068154 PK04_096249 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3)C(=O)c4ccccc4[C@]2(Cc5ccccc5I)C(=O)NCc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M18 compound treatment -0.267 -0.25636 -0.8006 -0.25 -0.2351 -0.7876 -0.214 -0.21745 -0.7764 -1.3652 -0.9999 3068369 PK04_096250 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M19 compound treatment -0.286 -0.27536 -0.8599 -0.231 -0.2161 -0.724 0.0 -0.0034497 -0.0123 -0.9216 -0.8198 3186727 PK04_096251 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M20 compound treatment 0.333 0.34364 1.0731 0.692 0.7069 2.3683 0.308 0.30455 1.0874 2.6148 0.9278 3186984 PK04_096252 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M21 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.3725 0.4537 3068372 PK04_096253 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M22 compound treatment -0.143 -0.13236 -0.4134 -0.077 -0.062096 -0.208 -0.077 -0.08045 -0.2872 -0.5246 -0.9632 3186721 PK04_096254 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5I)C(=O)NCC(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M23 compound treatment -0.333 -0.32236 -1.0067 -0.529 -0.5141 -1.7224 -0.133 -0.13645 -0.4872 -1.8569 -0.9042 3068316 PK04_096255 Cc1ccc(S[C@@]2(CC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 M24 compound treatment -0.2 -0.18936 -0.5914 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.5479 -0.8 3068283 PK04_096256 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N01 compound treatment -0.125 -0.11436 -0.3571 0.357 0.3719 1.246 -0.133 -0.13645 -0.4872 0.2319 0.1675 1694663 PK04_096257 Cc1c(NC(=O)CC#N)c(=O)n(c2ccccc2)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N02 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.6954 0.9529 3187226 PK04_096258 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C)C=C(CCCO)C=C1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N03 compound treatment -0.25 -0.23936 -0.7475 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -1.0315 -0.9255 3068949 PK04_096259 Cc1ccccc1/C=C/C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N04 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.143 -0.14645 -0.5229 -0.5934 -0.9126 3187227 PK04_096260 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)c2ccc(CN3CCCC3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N05 compound treatment 0.467 0.47764 1.4916 0.286 0.3009 1.0081 -0.143 -0.14645 -0.5229 1.1413 0.6088 3068950 PK04_096261 CCOc1ccc(cc1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N06 compound treatment -0.067 -0.056361 -0.176 0.286 0.3009 1.0081 0.357 0.35355 1.2624 1.2092 0.7441 3187228 PK04_096262 Oc1ccc2cc[n+](Cc3cccc(OC(F)(F)F)c3)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N07 compound treatment 0.5 0.51064 1.5947 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 1.2403 0.733 3068951 PK04_096263 [O-][N+](=O)c1cccc(c1)C2SCC(=O)N2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N08 compound treatment -0.267 -0.25636 -0.8006 -0.176 -0.1611 -0.5397 -0.071 -0.07445 -0.2658 -0.9273 -0.926 3187299 PK04_096264 CN1C(=O)C2C(C3C(N(C)C2C=C3CCCO)c4cccs4)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N09 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.0525 -0.1156 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N10 mock treatment 0.154 0.16464 0.5141 -0.143 -0.1281 -0.4292 0.154 0.15055 0.5375 0.3594 0.4185 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N11 compound treatment -0.071 -0.060361 -0.1885 0.125 0.1399 0.4687 0.267 0.26355 0.941 0.7051 0.6602 3068985 PK04_096265 Cc1cc(C)cc(c1)N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N12 compound treatment -0.647 -0.63636 -1.9873 -0.588 -0.5731 -1.92 -0.5 -0.50345 -1.7976 -3.2937 -0.9991 3187300 PK04_096266 COc1cc2CCN(C)C(c3ccc(CN4CCCC4)cc3)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N13 mock treatment -0.187 -0.17636 -0.5508 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 -0.711 -0.958 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N14 mock treatment -0.187 -0.17636 -0.5508 -0.231 -0.2161 -0.724 -0.267 -0.27045 -0.9657 -1.2935 -0.975 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3068986 PK04_096267 COc1ccc(/C=C/C=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N16 compound treatment -0.187 -0.17636 -0.5508 -0.412 -0.3971 -1.3304 -0.4 -0.40345 -1.4405 -1.9178 -0.9416 3187301 PK04_096268 OCCCC1=CC(C2CC2)N(Cc3sc4ccccc4c3Cl)/C(=N\P(=O)(Oc5ccccc5)Oc6ccccc6)/C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N17 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.7353 -0.7679 3068987 PK04_096269 Cc1cccc(/C=C/C=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N18 compound treatment -0.125 -0.11436 -0.3571 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.0921 0.1443 3068988 PK04_096270 OCCCc1cc[n+](Cc2sc3ccccc3c2Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N19 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.2349 -0.4071 3068989 PK04_096271 Cc1ccc(/C=C/C=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N20 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.071 0.06755 0.2412 -0.0477 -0.1431 3187302 PK04_096272 CN1C(=O)C2C(C3C(C4CC4)N(Cc5sc6ccccc6c5Cl)C2C=C3c7ccc(CO)cc7)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N21 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.4835 -0.9516 3068990 PK04_096273 COc1cccc(/C=C/C=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N22 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.071 0.06755 0.2412 -0.1996 -0.2996 3068991 PK04_096274 Oc1ccc2cc[n+](Cc3cc4OCOc4cc3Br)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N23 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 -0.0535 -0.1583 3187303 PK04_096275 Clc1ccccc1/C=C/C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 N24 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3963 0.7588 3187304 PK04_096276 CN/1C(C=C(C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)c4ccc(CO)cc4)C5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O01 compound treatment -0.167 -0.15636 -0.4883 -0.136 -0.1211 -0.4057 0.067 0.06355 0.2269 -0.3851 -0.5713 3186631 PK04_096277 CC(C)CN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(Cc4ccccc4C(F)(F)F)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O02 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2095 -0.8441 3067615 PK04_096278 OCc1ccc2[C@H]3N(CC4(CC5CC6CC(C5)C4)C6)C(=O)C[C@@]3(C(=O)N(CC(F)(F)F)c2c1)c7ccc(cc7)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O03 compound treatment 0.333 0.34364 1.0731 0.333 0.3479 1.1656 0.643 0.63955 2.2835 2.6109 0.9394 3186715 PK04_096279 CC(C)N1[C@H](c2ccc(CO)cc2I)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCCCN(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O04 compound treatment 0.118 0.12864 0.4017 -0.412 -0.3971 -1.3304 -0.437 -0.44045 -1.5726 -1.4441 -0.6881 3068363 PK04_096280 CC(C)NC(=O)[C@]1(CC(=O)N(C(C)C)[C@@H]1c2ccc(CO)cc2)Sc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O05 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 -0.286 -0.28945 -1.0335 -0.1618 -0.1284 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O06 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 3068196 PK04_096282 COc1ccccc1CN2[C@@H](c3ccc(CO)cc3)[C@]4(Cc5ccccc5N(CCN6CCOCC6)C4=O)c7ccccc7C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O07 compound treatment 0.0 0.010639 0.0332 -0.333 -0.3181 -1.0657 -0.154 -0.15745 -0.5622 -0.9207 -0.7638 3068277 PK04_096283 COc1ccc(CCNC(=O)[C@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)Sc5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O08 compound treatment -0.4 -0.38936 -1.2159 -0.667 -0.6521 -2.1847 0.154 0.15055 0.5375 -1.653 -0.6464 3186720 PK04_096284 CC(C)NC(=O)[C@]1(CC(=O)N(C2Cc3ccccc3C2)[C@@H]1c4ccc(CO)cc4I)Sc5ccc(C)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O09 compound treatment -0.143 -0.13236 -0.4134 -0.133 -0.1181 -0.3957 -0.214 -0.21745 -0.7764 -0.9153 -0.9491 3186632 PK04_096285 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3C(F)(F)F)C(=O)c4ccccc4[C@]52Cc6ccccc6N(CCN7CCOCC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O10 compound treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 0.1616 0.2525 3068157 PK04_096286 COc1ccc(CCN2C(=O)[C@]3(Cc4ccccc24)[C@@H](N(C5CCCCC5)C(=O)c6ccccc63)c7ccc(CO)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O11 mock treatment -0.214 -0.20336 -0.6351 -0.143 -0.1281 -0.4292 -0.214 -0.21745 -0.7764 -1.0627 -0.974 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O12 mock treatment -0.375 -0.36436 -1.1379 -0.294 -0.2791 -0.9351 -0.353 -0.35645 -1.2727 -1.9316 -0.9923 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O13 compound treatment -0.412 -0.40136 -1.2534 -0.071 -0.056096 -0.1879 -0.2 -0.20345 -0.7264 -1.2516 -0.8567 3186874 PK04_096287 CC(C)N1[C@H](c2ccc(CO)cc2)[C@@](CC1=O)(Sc3ccc(C)cc3)C(=O)NCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O14 compound treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 -0.333 -0.33645 -1.2013 -0.1629 -0.1192 3068138 PK04_096288 COCCCN1C(=O)[C@]2(CC(=O)N(CC3(CC4CC5CC(C4)C3)C5)[C@@H]2c6ccc(CO)cc16)c7ccc(cc7)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O15 compound treatment -0.464 -0.45336 -1.4158 -0.2 -0.1851 -0.6201 -0.157 -0.16045 -0.5729 -1.5062 -0.9137 3186972 PK04_096289 CC(C)CNC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O16 compound treatment 0.059 0.069639 0.2175 0.375 0.3899 1.3063 0.267 0.26355 0.941 1.423 0.876 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O17 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.4 0.39655 1.4159 1.3819 0.8118 3186709 PK04_096291 Cc1ccc(S[C@@]2(CC(=O)N([C@@H]2c3ccc(CO)cc3I)C4CCCCC4)C(=O)NCc5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O18 compound treatment -0.176 -0.16536 -0.5164 -0.588 -0.5731 -1.92 -0.187 -0.19045 -0.68 -1.7993 -0.8563 3186725 PK04_096292 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3Cl)[C@@H]2c4ccc(CO)cc4I)C(=O)NCCN5CCOCC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O19 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.4663 -0.941 3068321 PK04_096293 Cc1ccc(S[C@@]2(CC(=O)N(Cc3ccccc3)[C@@H]2c4ccc(CO)cc4I)C(=O)NC5CC5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O20 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.071 0.06755 0.2412 -0.0545 -0.1234 3068192 PK04_096294 COCCCN1C(=O)[C@]2(Cc3ccccc13)[C@@H](N(C4CCCCC4)C(=O)c5ccccc52)c6ccc(CO)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O21 compound treatment -0.267 -0.25636 -0.8006 -0.267 -0.2521 -0.8446 0.286 0.28255 1.0089 -0.3674 -0.2385 3068201 PK04_096295 OCc1ccc(cc1)[C@@H]2N(Cc3ccccc3Cl)C(=O)c4ccccc4[C@]52Cc6ccccc6N(C7CC7)C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3068381 PK04_096296 CC(C)NC(=O)[C@]1(CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H]1c3ccc(CO)cc3)Sc4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O23 compound treatment -0.071 -0.060361 -0.1885 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.474 -0.7311 3186880 PK04_096297 Cc1ccc(S[C@@]2(CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c5ccc(CO)cc5)C(=O)NCc6ccccc6)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 O24 compound treatment -0.375 -0.36436 -1.1379 -0.294 -0.2791 -0.9351 -0.25 -0.25345 -0.905 -1.7193 -0.9946 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P01 compound treatment 0.071 0.081639 0.2549 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1527 0.3445 3068992 PK04_096299 Cc1c(NC(=O)/C(=C/c2cccc(c2)[N+](=O)[O-])/C#N)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P02 compound treatment 0.857 0.86764 2.7095 0.813 0.8279 2.7737 0.067 0.06355 0.2269 3.2968 0.8488 3187305 PK04_096300 COC(=O)C1=CN(C)C(C=C(CCCO)C=C1C(=O)OC)C2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P03 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.036 -0.03945 -0.1409 -0.2461 -0.6703 3187306 PK04_096301 COc1cccc(/C=C(\C#N)/C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P04 compound treatment 0.438 0.44864 1.4011 0.267 0.2819 0.9445 -0.267 -0.27045 -0.9657 0.7967 0.4094 3068993 PK04_096302 COc1cc2CC[N+](=Cc2cc1O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P05 compound treatment 0.235 0.24564 0.7671 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.9175 0.9152 3068994 PK04_096303 Cc1c(NC(=O)/C(=C/c2ccccc2Cl)/C#N)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P06 compound treatment 0.5 0.51064 1.5947 0.438 0.4529 1.5174 0.667 0.66355 2.3692 3.1646 0.9785 3187307 PK04_096304 COc1cc2CCN(Cc3cccc(OC(F)(F)F)c3)C(c4cccs4)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P07 compound treatment 0.375 0.38564 1.2043 0.389 0.4039 1.3532 0.063 0.05955 0.2126 1.5993 0.8769 3187308 PK04_096305 Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)/C#N)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P08 compound treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 -0.187 -0.19045 -0.68 -0.5714 -0.6363 3068995 PK04_096306 CN1C(=O)C2C(C3C(C4CC4)N(C)C2C=C3CCCO)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P09 compound treatment 0.438 0.44864 1.4011 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.7028 0.4945 1972122 PK04_096307 Cc1cc(C)cc(c1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)CC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P10 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.125 0.12155 0.434 0.5268 0.9558 3187309 PK04_096308 CN/1C(C=C(CCCO)C\C1=N\P(=O)(Oc2ccccc2)Oc3ccccc3)C4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P11 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.0949 -0.1795 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P12 mock treatment -0.267 -0.25636 -0.8006 -0.467 -0.4521 -1.5147 -0.071 -0.07445 -0.2658 -1.4902 -0.8595 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P13 compound treatment 0.353 0.36364 1.1356 -0.412 -0.3971 -1.3304 -0.125 -0.12845 -0.4586 -0.3772 -0.2086 3068996 PK04_096309 Clc1ccc(/C=C/C=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P14 compound treatment 0.467 0.47764 1.4916 0.125 0.1399 0.4687 0.25 0.24655 0.8803 1.6401 0.914 3187310 PK04_096310 COc1cc2CC[N+](=Cc2cc1O)Cc3cccc(OC(F)(F)F)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P15 compound treatment -0.187 -0.17636 -0.5508 0.4 0.4149 1.3901 0.471 0.46755 1.6694 1.4484 0.6463 3068997 PK04_096311 O=C/C=C/c1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P16 compound treatment 1.0 1.0106 3.1561 0.833 0.8479 2.8407 0.563 0.55955 1.9979 4.6158 0.9836 3187311 PK04_096312 COC(=O)C1=CN(Cc2cccc(OC(F)(F)F)c2)C(C=C(CCCO)C=C1C(=O)OC)c3ccc(CN4CCCC4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P17 compound treatment 0.0 0.010639 0.0332 -0.048 -0.033096 -0.1109 0.063 0.05955 0.2126 0.0779 0.3219 3068998 PK04_096313 O=C/C=C/c1ccc(cc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P18 compound treatment 0.118 0.12864 0.4017 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.6831 0.7678 3187312 PK04_096314 CN1C(=O)C2C(C3C(C4CC4)N(Cc5cc6OCOc6cc5Br)C2C=C3c7ccc(CO)cc7)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P19 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.0674 -0.4742 3187313 PK04_096315 O=C/C=C/c1ccc(\C=C\c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P20 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.6869 -0.9871 3187314 PK04_096316 COc1cc2CCN(Cc3ccc(o3)[N+](=O)[O-])C(c4cccs4)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P21 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.25 0.24655 0.8803 1.0398 0.8315 3069028 PK04_096317 [O-][N+](=O)c1cccc(c1)C2N(C(=O)CS2(=O)=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P22 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.2 0.19655 0.7018 -0.0294 -0.0334 3187315 PK04_096318 COC(=O)C1=CN(Cc2sc3ccccc3c2Cl)C(C=C(CCCO)C=C1C(=O)OC)c4ccc(CN5CCCC5)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P23 compound treatment 0.188 0.19864 0.6203 -0.133 -0.1181 -0.3957 0.063 0.05955 0.2126 0.2525 0.3297 3069029 PK04_096319 CCOc1ccc(cc1)N2C(c3cccc(c3)[N+](=O)[O-])S(=O)(=O)/C(=C\C=C\c4ccccc4OC)/C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2096 P24 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.438 0.43455 1.5516 1.1836 0.7325 3187316 PK04_096320 COC(=O)C1=CN(C)C(C=C(C=C1C(=O)OC)c2ccc(CO)cc2)C3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A01 compound treatment -0.067 -0.056361 -0.176 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.2431 0.3832 2141696 PK04_098001 NC(=O)NCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCN(CC8)c9ncccn9)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A02 compound treatment 0.667 0.67764 2.1162 0.429 0.4439 1.4872 0.267 0.26355 0.941 2.6237 0.9533 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A03 compound treatment 0.533 0.54364 1.6977 0.429 0.4439 1.4872 0.462 0.45855 1.6373 2.7841 0.9985 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A04 compound treatment 0.643 0.65364 2.0412 0.923 0.9379 3.1423 0.538 0.53455 1.9086 4.0946 0.9737 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A05 compound treatment 0.8 0.81064 2.5315 0.769 0.7839 2.6263 0.462 0.45855 1.6373 3.9232 0.9812 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A06 compound treatment 0.267 0.27764 0.867 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 1.0755 0.8088 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A07 compound treatment 0.5 0.51064 1.5947 0.769 0.7839 2.6263 0.308 0.30455 1.0874 3.0648 0.9403 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A08 compound treatment 0.571 0.58164 1.8164 0.615 0.6299 2.1104 0.385 0.38155 1.3623 3.0537 0.9851 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A09 compound treatment -0.133 -0.12236 -0.3821 -0.286 -0.2711 -0.9082 0.357 0.35355 1.2624 -0.0162 -0.0101 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A10 compound treatment 0.429 0.43964 1.3729 0.714 0.7289 2.442 0.769 0.76555 2.7334 3.7807 0.9659 2144193 PK04_098010 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.5569 0.8445 2141133 PK04_098011 COc1ccc(C#Cc2ccc3NC(=O)[C@]4([C@@H]([C@@H]5N([C@@H]4c6ccccc6OCCO)[C@H]([C@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)O)c3c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A12 compound treatment 1.813 1.8236 4.1114 2.778 2.7929 5.1037 1.765 1.7616 4.6157 7.9852 0.9962 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A13 mock treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 0.143 0.13955 0.4983 0.1867 0.3452 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A14 mock treatment 0.071 0.081639 0.2549 0.583 0.5979 2.0032 0.077 0.07355 0.2626 1.4553 0.7147 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A15 compound treatment -0.224 -0.21336 -0.6663 -0.156 -0.1411 -0.4727 -0.248 -0.25145 -0.8978 -1.176 -0.9688 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A16 compound treatment 0.533 0.54364 1.6977 0.129 0.1439 0.4821 0.538 0.53455 1.9086 2.3605 0.908 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A17 compound treatment 14.067 14.078 6.439 11.071 11.086 6.7188 15.077 15.074 7.4101 11.8748 0.9982 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A18 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.267 0.26355 0.941 1.2285 0.9718 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A19 compound treatment 0.769 0.77964 2.4347 0.462 0.4769 1.5978 0.5 0.49655 1.773 3.3518 0.9831 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A20 compound treatment -0.105 -0.094361 -0.2947 -0.235 -0.2201 -0.7374 0.059 0.05555 0.1983 -0.4813 -0.5881 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A21 compound treatment -0.071 -0.060361 -0.1885 0.357 0.3719 1.246 0.2 0.19655 0.7018 1.0157 0.7042 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A22 compound treatment 0.267 0.27764 0.867 0.4 0.4149 1.3901 0.357 0.35355 1.2624 2.032 0.9825 2141945 PK04_098020 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A23 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0753 0.125 2141111 PK04_098021 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)O)[C@@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@H]([C@H]3c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 A24 compound treatment 0.133 0.14364 0.4486 0.353 0.3679 1.2326 0.25 0.24655 0.8803 1.4789 0.9362 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B01 compound treatment 0.467 0.47764 1.4916 0.538 0.5529 1.8524 0.357 0.35355 1.2624 2.6595 0.9877 2142845 PK04_098023 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CC8=CCCCC8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B02 compound treatment 0.0 0.010639 0.0332 0.429 0.4439 1.4872 0.429 0.42555 1.5194 1.7551 0.8254 2143009 PK04_098024 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCCO)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B03 compound treatment 0.438 0.44864 1.4011 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.887 0.9662 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B04 compound treatment 0.08 0.090639 0.2831 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.5734 0.9619 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B05 compound treatment 0.688 0.69864 2.1818 0.6 0.6149 2.0601 0.267 0.26355 0.941 2.9924 0.9515 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B06 compound treatment 0.125 0.13564 0.4236 0.429 0.4439 1.4872 0.214 0.21055 0.7518 1.5372 0.894 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B07 compound treatment 0.438 0.44864 1.4011 0.25 0.2649 0.8875 0.4 0.39655 1.4159 2.1388 0.9808 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B08 compound treatment 0.267 0.27764 0.867 0.188 0.2029 0.6798 0.286 0.28255 1.0089 1.4755 0.9877 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B09 compound treatment 0.643 0.65364 2.0412 0.4 0.4149 1.3901 0.538 0.53455 1.9086 3.083 0.9878 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B10 compound treatment 0.357 0.36764 1.1481 0.0 0.014904 0.0499 0.5 0.49655 1.773 1.7153 0.8119 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B11 compound treatment 0.2 0.21064 0.6578 0.467 0.4819 1.6145 0.143 0.13955 0.4983 1.5996 0.8822 2143257 PK04_098033 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B12 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.6375 0.8403 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B13 mock treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 -0.7273 -0.7765 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B14 mock treatment -0.4 -0.38936 -1.2159 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.6803 -0.559 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B15 compound treatment 0.813 0.82364 2.5721 1.733 1.7479 4.3453 0.667 0.66355 2.3692 5.3617 0.9613 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B16 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.357 -0.36045 -1.287 -1.1786 -0.7809 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B17 compound treatment 0.813 0.82364 2.5721 0.8 0.8149 2.7302 0.333 0.32955 1.1767 3.7406 0.9515 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B18 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.0782 -0.1711 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B19 compound treatment 0.111 0.12164 0.3799 -0.081 -0.066096 -0.2214 -0.187 -0.19045 -0.68 -0.3011 -0.3719 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B20 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.316 0.4283 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B21 compound treatment 0.357 0.36764 1.1481 0.333 0.3479 1.1656 0.286 0.28255 1.0089 1.9183 0.998 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B22 compound treatment 0.267 0.27764 0.867 0.333 0.3479 1.1656 0.533 0.52955 1.8908 2.2652 0.95 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B23 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 -0.3112 -0.4736 2142009 PK04_098043 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 B24 compound treatment -0.25 -0.23936 -0.7475 -0.053 -0.038096 -0.1276 0.125 0.12155 0.434 -0.2547 -0.2915 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C01 compound treatment -0.118 -0.10736 -0.3353 -0.333 -0.3181 -1.0657 -0.143 -0.14645 -0.5229 -1.1108 -0.9005 2141145 PK04_098045 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C02 compound treatment 0.529 0.53964 1.6852 0.688 0.7029 2.3549 -0.056 -0.05945 -0.2123 2.21 0.7611 2143097 PK04_098046 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C03 compound treatment 14.271 14.282 6.4491 4.998 5.0129 5.9069 5.208 5.2046 6.3258 10.7859 0.9993 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C04 compound treatment 0.25 0.26064 0.8139 -0.118 -0.1031 -0.3454 0.4 0.39655 1.4159 1.088 0.6518 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C05 compound treatment 0.563 0.57364 1.7914 0.563 0.5779 1.9361 0.467 0.46355 1.6551 3.1077 0.998 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C06 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 0.059 0.05555 0.1983 -0.1644 -0.3945 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C07 compound treatment -0.333 -0.32236 -1.0067 -0.4 -0.3851 -1.2902 0.067 0.06355 0.2269 -1.1951 -0.7234 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C08 compound treatment 0.267 0.27764 0.867 -0.187 -0.1721 -0.5766 0.2 0.19655 0.7018 0.5729 0.4562 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C09 compound treatment 0.467 0.47764 1.4916 0.533 0.5479 1.8356 0.5 0.49655 1.773 2.9446 0.9962 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C10 compound treatment 0.6 0.61064 1.907 0.533 0.5479 1.8356 0.333 0.32955 1.1767 2.8401 0.9805 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C11 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C12 mock treatment -0.375 -0.36436 -1.1379 -0.5 -0.4851 -1.6252 -0.5 -0.50345 -1.7976 -2.6331 -0.9835 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C13 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.7303 -0.9939 2141376 PK04_098055 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccc(C#CC8(O)CCCCCC8)cc76)C(=O)O[C@H]([C@H]3c9ccccc9)c%10ccccc%10 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C14 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.222 -0.22545 -0.805 -0.6295 -0.7207 2143897 PK04_098056 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C15 mock treatment 0.059 0.069639 0.2175 -0.526 -0.5111 -1.7123 -0.111 -0.11445 -0.4086 -1.099 -0.6196 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C16 mock treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.3918 0.8442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C17 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.063 0.05955 0.2126 0.5576 0.7421 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C18 compound treatment -0.143 -0.13236 -0.4134 0.056 0.070904 0.2376 0.222 0.21855 0.7803 0.349 0.3817 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C19 compound treatment 0.267 0.27764 0.867 0.188 0.2029 0.6798 -0.125 -0.12845 -0.4586 0.6283 0.5265 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C21 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.1358 0.9759 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C22 compound treatment 0.25 0.26064 0.8139 0.067 0.081904 0.2744 0.313 0.30955 1.1053 1.2665 0.9048 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C23 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0753 0.125 2141425 PK04_098063 NC(=O)NCC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 C24 compound treatment -0.146 -0.13536 -0.4227 0.063 0.077904 0.261 0.313 0.30955 1.1053 0.5448 0.4495 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D01 compound treatment -0.087 -0.076361 -0.2385 0.412 0.4269 1.4303 0.25 0.24655 0.8803 1.1963 0.7053 2143317 PK04_098065 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCCO)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D02 compound treatment 0.25 0.26064 0.8139 0.941 0.9559 3.2026 0.313 0.30955 1.1053 2.9571 0.8487 2144805 PK04_098066 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8ccccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D03 compound treatment -0.222 -0.21136 -0.6601 0.95 0.9649 3.2327 -0.25 -0.25345 -0.905 0.9628 0.2814 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D04 compound treatment 0.444 0.45464 1.4198 0.706 0.7209 2.4152 -0.133 -0.13645 -0.4872 1.9329 0.6797 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D05 compound treatment 1.316 1.3266 3.6 1.05 1.0649 3.4842 -0.167 -0.17045 -0.6086 3.7387 0.7408 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D06 compound treatment 0.471 0.48164 1.5041 0.16 0.1749 0.586 0.067 0.06355 0.2269 1.3377 0.8206 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D07 compound treatment 0.353 0.36364 1.1356 0.353 0.3679 1.2326 0.313 0.30955 1.1053 2.0054 0.9989 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D08 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 -0.067 -0.07045 -0.2515 0.3564 0.5367 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D09 compound treatment 7.176 7.1866 5.8813 4.5 4.5149 5.7764 6.667 6.6636 6.6276 10.557 0.9981 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D10 compound treatment 0.313 0.32364 1.0107 0.267 0.2819 0.9445 -0.125 -0.12845 -0.4586 0.864 0.5929 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D11 mock treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.6534 0.9529 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D12 mock treatment -0.333 -0.32236 -1.0067 -0.187 -0.1721 -0.5766 -0.375 -0.37845 -1.3513 -1.6943 -0.9513 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D13 compound treatment 0.071 0.081639 0.2549 0.412 0.4269 1.4303 0.235 0.23155 0.8268 1.4503 0.8676 2143225 PK04_098075 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D14 compound treatment 0.059 0.069639 0.2175 0.25 0.2649 0.8875 0.25 0.24655 0.8803 1.1462 0.9034 2144233 PK04_098076 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCNC(=O)N)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D15 mock treatment 0.0 0.010639 0.0332 0.053 0.067904 0.2275 -0.062 -0.06545 -0.2337 0.0156 0.0476 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D16 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.4447 0.8252 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D17 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.1492 0.6213 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D18 compound treatment 0.176 0.18664 0.5829 -0.083 -0.068096 -0.2281 0.25 0.24655 0.8803 0.713 0.6601 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D19 compound treatment -0.056 -0.045361 -0.1417 -0.105 -0.090096 -0.3018 0.059 0.05555 0.1983 -0.1415 -0.3648 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D20 compound treatment -0.125 -0.11436 -0.3571 -0.15 -0.1351 -0.4526 -0.059 -0.06245 -0.223 -0.5962 -0.9645 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D21 compound treatment 2.389 2.3996 4.5318 1.556 1.5709 4.1626 1.824 1.8206 4.6754 7.719 0.9988 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D22 compound treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.4405 -0.9469 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D23 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.524 0.8611 2144185 PK04_098083 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 D24 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.524 0.8611 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E01 mock treatment 0.071 0.081639 0.2549 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3179 0.7947 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E02 mock treatment -0.214 -0.20336 -0.6351 -0.214 -0.1991 -0.667 -0.077 -0.08045 -0.2872 -0.9176 -0.9511 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E03 compound treatment 8.902 8.9126 6.0794 10.761 10.776 6.6947 3.675 3.6716 5.8413 10.7476 0.9983 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E04 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.231 0.22755 0.8125 0.6451 0.7563 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E05 compound treatment 0.467 0.47764 1.4916 0.5 0.5149 1.7251 0.692 0.68855 2.4585 3.2766 0.9771 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E06 compound treatment 0.214 0.22464 0.7015 0.357 0.3719 1.246 0.143 0.13955 0.4983 1.4121 0.9325 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E07 compound treatment 0.357 0.36764 1.1481 0.154 0.1689 0.5659 0.214 0.21055 0.7518 1.4236 0.959 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E08 compound treatment 58.24 58.251 7.2043 42.188 42.203 7.5767 34.903 34.9 7.9675 13.1338 0.9992 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E09 mock treatment -0.333 -0.32236 -1.0067 -0.4 -0.3851 -1.2902 -0.214 -0.21745 -0.7764 -1.7744 -0.9796 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E10 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0592 0.191 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E11 compound treatment 30.521 30.532 6.9041 16.97 16.985 7.0457 21.492 21.489 7.6687 12.4815 0.9989 2141328 PK04_098091 COc1ccc(C#Cc2ccc3NC(=O)[C@@]4([C@H]([C@H]5N([C@H]4c6ccccc6OCCO)[C@@H]([C@@H](OC5=O)c7ccccc7)c8ccccc8)C(=O)N9CCCCCCC9)c3c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E12 compound treatment 0.357 0.36764 1.1481 0.294 0.3089 1.0349 0.188 0.18455 0.6589 1.6408 0.9765 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 2141750 PK04_098093 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccc(C#CC8=CCCCC8)cc76)C(=O)O[C@@H]([C@@H]3c9ccccc9)c%10ccccc%10 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E14 compound treatment 0.467 0.47764 1.4916 0.5 0.5149 1.7251 0.5 0.49655 1.773 2.8808 0.9973 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E15 compound treatment 0.127 0.13764 0.4298 0.059 0.073904 0.2476 1.2 1.1966 3.8994 2.6424 0.6722 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E16 compound treatment 0.286 0.29664 0.9264 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.5601 0.9938 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E17 mock treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 3.522 3.5186 5.7775 3.4861 0.6013 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E18 mock treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.5029 -0.9406 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E19 compound treatment 0.267 0.27764 0.867 0.5 0.5149 1.7251 0.286 0.28255 1.0089 2.079 0.9544 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E20 compound treatment 2.133 2.1436 4.3621 2.214 2.2289 4.7492 1.929 1.9256 4.7762 8.018 0.9992 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E22 compound treatment 2.813 2.8236 4.7677 2.563 2.5779 4.9804 2.563 2.5596 5.27 8.6707 0.9992 2142073 PK04_098100 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E23 compound treatment 3.2 3.2106 4.9458 0.986 1.0009 3.3533 0.842 0.83855 2.9941 6.5201 0.9755 2141929 PK04_098101 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccccc5OCCO)[C@@]36C(=O)Nc7ccccc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 E24 compound treatment 0.4 0.41064 1.2824 0.294 0.3089 1.0349 0.313 0.30955 1.1053 1.976 0.9959 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F01 mock treatment -0.187 -0.17636 -0.5508 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 -0.1594 -0.2145 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F02 mock treatment -0.1 -0.089361 -0.2791 -0.125 -0.1101 -0.3689 0.071 0.06755 0.2412 -0.2348 -0.4502 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F03 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.6538 0.833 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F04 compound treatment 0.188 0.19864 0.6203 -0.271 -0.2561 -0.858 0.4 0.39655 1.4159 0.6803 0.3848 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F05 compound treatment 0.647 0.65764 2.0537 0.867 0.8819 2.9546 0.4 0.39655 1.4159 3.7091 0.9592 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F06 compound treatment 0.25 0.26064 0.8139 -0.067 -0.052096 -0.1745 0.286 0.28255 1.0089 0.9516 0.7276 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F07 compound treatment 13.773 13.784 6.424 1.75 1.7649 4.3618 1.431 1.4276 4.2289 8.6687 0.9804 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F08 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.3236 0.447 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F09 mock treatment 0.143 0.15364 0.4798 -0.333 -0.3181 -1.0657 -0.077 -0.08045 -0.2872 -0.5041 -0.4189 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F10 mock treatment -0.267 -0.25636 -0.8006 -0.333 -0.3181 -1.0657 -0.214 -0.21745 -0.7764 -1.5258 -0.9891 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F11 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.067 0.06355 0.2269 0.888 0.8798 2141973 PK04_098109 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F12 compound treatment 10.1 10.111 6.1864 11.037 11.052 6.7162 7.414 7.4106 6.7473 11.3449 0.9992 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F13 compound treatment 0.375 0.38564 1.2043 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.7734 0.976 2144053 PK04_098111 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F14 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.429 0.42555 1.5194 1.9764 0.9538 2143249 PK04_098112 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F15 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.333 0.32955 1.1767 1.7252 0.9914 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F16 compound treatment 0.667 0.67764 2.1162 0.5 0.5149 1.7251 0.786 0.78255 2.7941 3.831 0.9806 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F17 mock treatment -0.062 -0.051361 -0.1604 -0.2 -0.1851 -0.6201 -0.214 -0.21745 -0.7764 -0.8989 -0.8931 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F18 mock treatment -0.067 -0.056361 -0.176 -0.357 -0.3421 -1.1461 -0.143 -0.14645 -0.5229 -1.0652 -0.8374 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F19 compound treatment 0.933 0.94364 2.9469 0.429 0.4439 1.4872 0.231 0.22755 0.8125 3.0291 0.8911 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.3612 0.4669 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F21 compound treatment 0.333 0.34364 1.0731 0.133 0.1479 0.4955 0.429 0.42555 1.5194 1.7829 0.9262 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F22 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.286 0.28255 1.0089 0.9071 0.7959 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F23 compound treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.7995 0.9327 2144037 PK04_098119 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 F24 compound treatment 1.045 1.0556 3.227 1.143 1.1579 3.6308 0.481 0.47755 1.7051 4.9438 0.9603 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G01 compound treatment 0.0 0.010639 0.0332 0.75 0.7649 2.5627 0.6 0.59655 2.13 2.7285 0.8188 2141573 PK04_098121 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(OCCO)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G02 compound treatment 1.059 1.0696 3.2485 0.647 0.6619 2.2176 -0.176 -0.17945 -0.6407 2.7859 0.6991 2144113 PK04_098122 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G03 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.2382 -0.3328 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G04 mock treatment -0.312 -0.30136 -0.9411 -0.187 -0.1721 -0.5766 -0.2 -0.20345 -0.7264 -1.2956 -0.9806 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G05 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.7472 0.9137 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G06 compound treatment 0.957 0.96764 3.0218 0.663 0.6779 2.2712 0.695 0.69155 2.4692 4.4815 0.9925 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G07 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.333 0.32955 1.1767 1.091 0.8026 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G08 compound treatment 0.375 0.38564 1.2043 0.75 0.7649 2.5627 0.467 0.46355 1.6551 3.1304 0.9545 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G09 compound treatment 0.875 0.88564 2.7658 0.667 0.6819 2.2846 0.929 0.92555 3.3047 4.8238 0.989 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G10 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.438 0.43455 1.5516 1.9417 0.9647 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G11 compound treatment 0.214 0.22464 0.7015 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9517 0.9235 2141711 PK04_098129 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccccc5OCCO)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NCC=C)c2c1)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G12 compound treatment -0.096 -0.085361 -0.2666 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1322 -0.4869 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G13 compound treatment 0.063 0.073639 0.23 0.286 0.3009 1.0081 0.571 0.56755 2.0265 1.8848 0.8285 2141802 PK04_098131 COC(=O)C(CC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)NC[C@H](O)c8ccccc8)c2c1)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G14 compound treatment 0.059 0.069639 0.2175 0.267 0.2819 0.9445 -0.294 -0.29745 -1.0621 0.0577 0.0401 2142905 PK04_098132 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G15 compound treatment 0.647 0.65764 2.0537 0.474 0.4889 1.638 0.563 0.55955 1.9979 3.2849 0.9953 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G16 compound treatment 0.235 0.24564 0.7671 0.188 0.2029 0.6798 0.267 0.26355 0.941 1.3787 0.9908 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G17 compound treatment 0.294 0.30464 0.9514 0.25 0.2649 0.8875 0.2 0.19655 0.7018 1.4668 0.9923 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G18 compound treatment 25.867 25.878 6.8165 7.945 7.9599 6.416 18.284 18.281 7.5556 12.0021 0.9977 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G19 mock treatment -0.059 -0.048361 -0.151 -0.25 -0.2351 -0.7876 -0.133 -0.13645 -0.4872 -0.8232 -0.8773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G20 mock treatment -0.25 -0.23936 -0.7475 -0.294 -0.2791 -0.9351 0.0 -0.0034497 -0.0123 -0.9785 -0.8174 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G21 compound treatment 0.533 0.54364 1.6977 0.4 0.4149 1.3901 0.286 0.28255 1.0089 2.3652 0.9794 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G22 compound treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 -0.3108 -0.5433 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G23 compound treatment 45.435 45.446 7.0956 25.459 25.474 7.3047 38.0 37.997 8.0148 12.9414 0.9986 2141361 PK04_098139 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccccc5OCCO)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N8CCCCCCC8)c2c1)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 G24 compound treatment -0.25 -0.23936 -0.7475 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.5082 -0.5976 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H01 compound treatment 0.625 0.63564 1.985 0.0 0.014904 0.0499 0.471 0.46755 1.6694 2.1387 0.8244 2142737 PK04_098141 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H02 compound treatment 0.267 0.27764 0.867 0.75 0.7649 2.5627 0.313 0.30955 1.1053 2.6183 0.8959 2144017 PK04_098142 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H03 mock treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 -0.263 -0.26645 -0.9514 0.0659 0.0541 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H04 mock treatment 0.059 0.069639 0.2175 -0.278 -0.2631 -0.8814 -0.25 -0.25345 -0.905 -0.9058 -0.7066 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H05 compound treatment 0.556 0.56664 1.7696 0.421 0.4359 1.4604 0.5 0.49655 1.773 2.8884 0.9962 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H06 compound treatment 0.118 0.12864 0.4017 0.167 0.1819 0.6094 0.25 0.24655 0.8803 1.092 0.9549 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H07 compound treatment 0.06 0.070639 0.2206 0.211 0.2259 0.7568 0.25 0.24655 0.8803 1.0726 0.9076 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H08 compound treatment 0.118 0.12864 0.4017 0.053 0.067904 0.2275 0.059 0.05555 0.1983 0.4778 0.9509 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H09 compound treatment 0.5 0.51064 1.5947 0.412 0.4269 1.4303 0.471 0.46755 1.6694 2.7103 0.998 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H10 compound treatment 0.882 0.89264 2.7876 0.75 0.7649 2.5627 0.438 0.43455 1.5516 3.9848 0.9738 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 2143345 PK04_098149 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.5563 0.6304 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H13 compound treatment 0.294 0.30464 0.9514 0.563 0.5779 1.9361 0.235 0.23155 0.8268 2.1444 0.9282 2142053 PK04_098151 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCCO)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H14 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.5503 0.7756 2143285 PK04_098152 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCNC(=O)N)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H15 compound treatment 1.444 1.4546 3.7497 1.65 1.6649 4.2624 0.474 0.47055 1.6801 5.5958 0.9452 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H16 compound treatment -0.263 -0.25236 -0.7881 0.353 0.3679 1.2326 -0.062 -0.06545 -0.2337 0.1217 0.0821 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H17 compound treatment 0.632 0.64264 2.0069 0.526 0.5409 1.8122 0.5 0.49655 1.773 3.2286 0.9985 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H18 compound treatment 0.118 0.12864 0.4017 0.278 0.2929 0.9813 0.063 0.05955 0.2126 0.9213 0.8519 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H19 mock treatment -0.12 -0.10936 -0.3415 -0.105 -0.090096 -0.3018 -0.118 -0.12145 -0.4336 -0.6218 -0.9884 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H20 mock treatment -0.222 -0.21136 -0.6601 0.056 0.070904 0.2376 -0.067 -0.07045 -0.2515 -0.3892 -0.5222 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H21 compound treatment 0.056 0.066639 0.2081 -0.056 -0.041096 -0.1377 0.313 0.30955 1.1053 0.6788 0.5991 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.4285 0.6475 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H23 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.125 0.12155 0.434 0.5268 0.9558 2142665 PK04_098159 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 H24 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I01 compound treatment -0.071 -0.060361 -0.1885 -0.064 -0.049096 -0.1645 0.154 0.15055 0.5375 0.1066 0.1797 2141395 PK04_098161 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)NC[C@H](O)c4ccccc4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I02 compound treatment 0.333 0.34364 1.0731 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.4964 0.9856 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I03 compound treatment 7.179 7.1896 5.8817 6.778 6.7929 6.2535 4.806 4.8026 6.2203 10.5975 0.9996 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I04 compound treatment 0.133 0.14364 0.4486 0.154 0.1689 0.5659 0.143 0.13955 0.4983 0.8734 0.9955 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I05 mock treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.7592 -0.9334 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I06 mock treatment -0.4 -0.38936 -1.2159 -0.429 -0.4141 -1.3873 -0.333 -0.33645 -1.2013 -2.1966 -0.9978 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I07 compound treatment -0.125 -0.11436 -0.3571 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 -0.3419 -0.4916 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I08 compound treatment 1.6 1.6106 3.914 1.571 1.5859 4.1789 1.231 1.2276 3.9472 6.9514 0.9996 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I09 compound treatment -0.067 -0.056361 -0.176 -0.267 -0.2521 -0.8446 0.357 0.35355 1.2624 0.1396 0.0913 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I10 compound treatment 0.4 0.41064 1.2824 0.467 0.4819 1.6145 0.333 0.32955 1.1767 2.3519 0.9907 2141957 PK04_098168 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#Cc9ccc(OC)cc9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I11 compound treatment 37.574 37.585 7.0072 24.951 24.966 7.2929 25.594 25.591 7.7827 12.7495 0.9991 2141394 PK04_098169 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)N4CCCCCCC4)[C@@]25C(=O)Nc6ccc(C#CC7=CCCCC7)cc65)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I12 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.5324 0.9493 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I13 compound treatment -0.067 -0.056361 -0.176 -0.043 -0.028096 -0.0941 0.0 -0.0034497 -0.0123 -0.1631 -0.8155 2141346 PK04_098171 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccccc5OCCO)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I14 compound treatment 0.4 0.41064 1.2824 0.357 0.3719 1.246 0.286 0.28255 1.0089 2.0422 0.9948 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I15 compound treatment 0.391 0.40164 1.2543 0.45 0.4649 1.5576 0.333 0.32955 1.1767 2.3028 0.9924 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I16 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.4383 0.753 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I17 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I18 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.214 0.21055 0.7518 0.9985 0.8269 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I19 compound treatment -0.071 -0.060361 -0.1885 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3637 -0.7757 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I20 compound treatment 0.75 0.76064 2.3754 0.467 0.4819 1.6145 0.786 0.78255 2.7941 3.9168 0.9775 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I21 mock treatment -0.267 -0.25636 -0.8006 -0.071 -0.056096 -0.1879 -0.357 -0.36045 -1.287 -1.3138 -0.8602 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I22 mock treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.7321 -0.9442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I23 compound treatment 11.667 11.678 6.3012 7.441 7.4559 6.3505 7.25 7.2466 6.7226 11.1857 0.9996 2141137 PK04_098179 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)O)[C@]24C(=O)Nc5ccc(C#CC6(O)CCCCCC6)cc54)C(=O)O[C@@H]([C@@H]3c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 I24 compound treatment 0.133 0.14364 0.4486 0.333 0.3479 1.1656 0.375 0.37155 1.3266 1.6979 0.9319 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J01 compound treatment 0.313 0.32364 1.0107 0.067 0.081904 0.2744 0.4 0.39655 1.4159 1.5594 0.8855 2142853 PK04_098181 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J02 compound treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.6166 -0.9335 2141434 PK04_098182 COc1cc2CCN(Cc2cc1OC)C(=O)[C@H]3[C@H]4N([C@@H](c5ccc(O)cc5)[C@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@@H]([C@@H](OC4=O)c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J03 compound treatment 0.188 0.19864 0.6203 0.357 0.3719 1.246 0.143 0.13955 0.4983 1.3652 0.9234 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J04 compound treatment 0.938 0.94864 2.9625 1.667 1.6819 4.2798 0.0 -0.0034497 -0.0123 4.1742 0.8019 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J05 mock treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.684 -0.7654 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J06 mock treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.214 -0.21745 -0.7764 -0.9167 -0.949 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J07 compound treatment 0.4 0.41064 1.2824 0.5 0.5149 1.7251 0.214 0.21055 0.7518 2.1704 0.9531 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J08 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.048 -0.05145 -0.1837 -0.1644 -0.6767 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J09 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.429 0.42555 1.5194 1.1825 0.7397 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J10 compound treatment 0.071 0.081639 0.2549 -0.012 0.0029045 0.0097 0.143 0.13955 0.4983 0.4405 0.7869 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J11 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.2061 0.3896 2144285 PK04_098189 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J12 compound treatment 0.75 0.76064 2.3754 -0.03 -0.015096 -0.0506 0.625 0.62155 2.2193 2.6235 0.8069 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J13 compound treatment 1.125 1.1356 3.3462 0.938 0.9529 3.1925 0.688 0.68455 2.4442 5.1863 0.9915 2143473 PK04_098191 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J14 compound treatment 0.467 0.47764 1.4916 0.643 0.6579 2.2042 0.429 0.42555 1.5194 3.011 0.9825 2144013 PK04_098192 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J15 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.5 0.49655 1.773 1.7642 0.8793 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J16 compound treatment -0.437 -0.42636 -1.3315 0.0 0.014904 0.0499 0.286 0.28255 1.0089 -0.1574 -0.0942 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J17 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 0.214 0.21055 0.7518 0.9825 0.9216 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J18 compound treatment 0.467 0.47764 1.4916 0.286 0.3009 1.0081 0.267 0.26355 0.941 1.9865 0.9779 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J19 compound treatment 0.286 0.29664 0.9264 0.313 0.3279 1.0986 0.2 0.19655 0.7018 1.5743 0.9844 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J20 compound treatment 9.883 9.8936 6.1685 13.459 13.474 6.8762 15.151 15.148 7.4139 11.8118 0.9972 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J21 mock treatment -0.214 -0.20336 -0.6351 -0.286 -0.2711 -0.9082 -0.143 -0.14645 -0.5229 -1.1929 -0.9735 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J22 mock treatment -0.143 -0.13236 -0.4134 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -0.8986 -0.987 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J23 compound treatment 0.071 0.081639 0.2549 0.267 0.2819 0.9445 0.133 0.12955 0.4626 0.9595 0.8867 2144049 PK04_098199 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10(O)CCCCCC%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 J24 compound treatment 13.491 13.502 6.4092 13.942 13.957 6.9032 5.683 5.6796 6.4363 11.4019 0.9994 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K01 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.286 0.28255 1.0089 0.7794 0.7386 2141522 PK04_098201 COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]3[C@@H]4N([C@H](c5ccc(OCCO)cc5)[C@@]36C(=O)Nc7ccc(C#CCNC(=O)N)cc76)[C@H]([C@H](OC4=O)c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K02 compound treatment 0.938 0.94864 2.9625 0.875 0.8899 2.9814 -0.118 -0.12145 -0.4336 3.1814 0.7529 2142617 PK04_098202 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K03 compound treatment 0.375 0.38564 1.2043 0.059 0.073904 0.2476 0.333 0.32955 1.1767 1.5176 0.8918 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K04 compound treatment 0.235 0.24564 0.7671 0.063 0.077904 0.261 0.267 0.26355 0.941 1.1369 0.9155 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K05 compound treatment 0.235 0.24564 0.7671 0.012 0.026904 0.0901 0.333 0.32955 1.1767 1.1743 0.8343 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K06 compound treatment 3.368 3.3786 5.0144 0.325 0.3399 1.1388 1.324 1.3206 4.0837 5.9103 0.9001 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K07 mock treatment -0.375 -0.36436 -1.1379 -0.333 -0.3181 -1.0657 -0.267 -0.27045 -0.9657 -1.8298 -0.9978 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K08 mock treatment -0.353 -0.34236 -1.0692 -0.437 -0.4221 -1.4141 -0.25 -0.25345 -0.905 -1.9562 -0.9828 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K09 compound treatment 0.4 0.41064 1.2824 0.333 0.3479 1.1656 0.571 0.56755 2.0265 2.5833 0.9688 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K10 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.318 -0.5345 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K11 compound treatment 3.875 3.8856 5.1961 2.909 2.9239 5.173 2.938 2.9346 5.4944 9.1587 0.9996 2141925 PK04_098209 NC(=O)[C@@H]1[C@@H]2N([C@H](c3ccccc3OCCO)[C@@]14C(=O)Nc5ccccc54)[C@H]([C@H](OC2=O)c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K12 compound treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 0.125 0.12155 0.434 0.0717 0.0983 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K13 compound treatment 0.133 0.14364 0.4486 -0.072 -0.057096 -0.1913 -0.2 -0.20345 -0.7264 -0.2709 -0.3096 2141147 PK04_098211 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K14 compound treatment 0.688 0.69864 2.1818 0.438 0.4529 1.5174 0.0 -0.0034497 -0.0123 2.1286 0.801 2143465 PK04_098212 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CC8=CCCCC8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K15 mock treatment -0.312 -0.30136 -0.9411 -0.056 -0.041096 -0.1377 -0.25 -0.25345 -0.905 -1.1453 -0.8724 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K16 mock treatment -0.25 -0.23936 -0.7475 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.9097 -0.9311 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K17 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 0.2249 0.2873 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K18 compound treatment 1.667 1.6776 3.9792 1.3 1.3149 3.8534 1.529 1.5256 4.352 7.0348 0.9986 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K19 compound treatment -0.125 -0.11436 -0.3571 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.1629 -0.3721 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K20 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 -0.062 -0.06545 -0.2337 0.5021 0.6018 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K21 compound treatment -0.187 -0.17636 -0.5508 -0.25 -0.2351 -0.7876 0.133 0.12955 0.4626 -0.5057 -0.4741 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K22 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 0.267 0.26355 0.941 0.0942 0.0865 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K23 mock treatment -0.187 -0.17636 -0.5508 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.6904 -0.918 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 K24 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.8116 -0.7653 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L01 compound treatment 0.688 0.69864 2.1818 0.75 0.7649 2.5627 0.438 0.43455 1.5516 3.635 0.9808 2143889 PK04_098219 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L02 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.267 0.26355 0.941 1.0729 0.9387 2141700 PK04_098220 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)NCC=C)[C@]24C(=O)Nc5ccc(C#CCCO)cc54)C(=O)O[C@@H]([C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L03 compound treatment 0.611 0.62164 1.9413 1.05 1.0649 3.4842 0.588 0.58455 2.0872 4.3374 0.9635 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L04 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L05 compound treatment 3.474 3.4846 5.0554 2.222 2.2369 4.755 2.5 2.4966 5.2281 8.6825 0.9992 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L06 compound treatment 15.667 15.678 6.5131 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 3.5459 0.544 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L07 mock treatment -0.412 -0.40136 -1.2534 -0.3 -0.2851 -0.9552 -0.25 -0.25345 -0.905 -1.7976 -0.9892 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L08 mock treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.2802 -0.7726 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L09 compound treatment -0.167 -0.15636 -0.4883 -0.167 -0.1521 -0.5096 0.176 0.17255 0.6161 -0.2204 -0.2353 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L10 compound treatment -0.235 -0.22436 -0.7007 0.25 0.2649 0.8875 -0.187 -0.19045 -0.68 -0.2847 -0.2158 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L11 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.6404 0.966 2142717 PK04_098227 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccccc4OCCO)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L12 compound treatment -0.067 -0.056361 -0.176 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.5481 -0.8929 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L13 compound treatment 0.706 0.71664 2.238 0.471 0.4859 1.6279 0.412 0.40855 1.4587 3.0742 0.9827 2143357 PK04_098229 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CCC(C(=O)OC)C(=O)OC)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L14 compound treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.2 0.19655 0.7018 0.9376 0.9314 3413987 PK04_098230 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L15 mock treatment -0.167 -0.15636 -0.4883 -0.1 -0.085096 -0.2851 -0.333 -0.33645 -1.2013 -1.1401 -0.8587 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L16 mock treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.1136 -0.1846 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L17 compound treatment 0.263 0.27364 0.8545 0.28 0.2949 0.988 0.765 0.76155 2.7191 2.6337 0.8731 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L18 compound treatment -0.167 -0.15636 -0.4883 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.0628 0.0804 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L19 compound treatment 0.222 0.23264 0.7265 0.5 0.5149 1.7251 0.235 0.23155 0.8268 1.8928 0.925 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L20 compound treatment -0.118 -0.10736 -0.3353 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.7251 -0.7488 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L21 compound treatment 0.353 0.36364 1.1356 0.353 0.3679 1.2326 0.438 0.43455 1.5516 2.2631 0.9909 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L22 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 -0.059 -0.06245 -0.223 -0.3012 -0.9806 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L23 mock treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.5391 -0.8844 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 L24 mock treatment -0.2 -0.18936 -0.5914 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.5616 -0.8604 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M01 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 -0.286 -0.28945 -1.0335 -0.1628 -0.1303 2141977 PK04_098237 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M02 compound treatment 0.429 0.43964 1.3729 0.385 0.3999 1.3398 -0.385 -0.38845 -1.387 0.7654 0.3233 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M03 compound treatment 3.776 3.7866 5.1632 3.444 3.4589 5.4179 4.486 4.4826 6.1268 9.6464 0.9973 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M04 compound treatment 1.125 1.1356 3.3462 1.357 1.3719 3.9276 0.714 0.71055 2.537 5.6643 0.9851 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M05 compound treatment 2.063 2.0736 4.3113 0.875 0.8899 2.9814 0.933 0.92955 3.319 6.1267 0.9875 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M06 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.267 0.26355 0.941 1.4684 0.9877 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M07 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.4915 0.6573 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M08 compound treatment 1.688 1.6986 3.999 1.467 1.4819 4.0617 0.933 0.92955 3.319 6.5701 0.9961 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M09 mock treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.286 -0.28945 -1.0335 -1.0651 -0.9007 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M10 mock treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -0.6584 -0.8049 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M11 compound treatment 2.067 2.0776 4.3142 2.125 2.1399 4.6829 1.4 1.3966 4.188 7.6125 0.9989 2143965 PK04_098245 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCCO)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M12 compound treatment 0.067 0.077639 0.2425 0.235 0.2499 0.8373 0.25 0.24655 0.8803 1.1316 0.9134 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M13 mock treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.067 -0.07045 -0.2515 0.0517 0.1296 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M14 mock treatment -0.2 -0.18936 -0.5914 -0.231 -0.2161 -0.724 -0.143 -0.14645 -0.5229 -1.0613 -0.9908 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M15 compound treatment 2.379 2.3896 4.5256 1.088 1.1029 3.5455 2.05 2.0466 4.8846 7.48 0.9915 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M16 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.812 0.9597 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M17 compound treatment 0.813 0.82364 2.5721 0.115 0.1299 0.4352 0.4 0.39655 1.4159 2.5538 0.8604 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M18 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 0.143 0.13955 0.4983 0.9729 0.8885 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M19 compound treatment 0.714 0.72464 2.263 0.357 0.3719 1.246 0.571 0.56755 2.0265 3.1959 0.9734 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M20 compound treatment 0.733 0.74364 2.3223 0.643 0.6579 2.2042 0.786 0.78255 2.7941 4.2266 0.9946 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M21 compound treatment -0.143 -0.13236 -0.4134 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.4935 -0.8281 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M22 compound treatment 0.6 0.61064 1.907 0.2 0.2149 0.72 0.786 0.78255 2.7941 3.1299 0.9049 2144777 PK04_098254 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9ccccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M23 compound treatment 3.4 3.4106 5.027 3.125 3.1399 5.2786 3.214 3.2106 5.6368 9.2043 0.9989 2141143 PK04_098255 OCCC#Cc1ccc2NC(=O)[C@]3([C@@H]([C@@H]4N([C@@H]3c5ccc(O)cc5)[C@H]([C@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 M24 compound treatment 0.133 0.14364 0.4486 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.1365 0.9656 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N01 compound treatment 0.438 0.44864 1.4011 0.375 0.3899 1.3063 0.4 0.39655 1.4159 2.3806 0.9994 2144901 PK04_098257 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9ccccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N02 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.418 0.7842 3413999 PK04_098258 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@@H]3OC(=O)[C@H](Cc4cccc(Br)c4)C/C=C/C[C@@H](Cc5cccc(Br)c5)C(=O)O[C@@H]13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N03 compound treatment 0.25 0.26064 0.8139 0.333 0.3479 1.1656 0.357 0.35355 1.2624 1.8717 0.9845 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N04 compound treatment 0.533 0.54364 1.6977 -0.067 -0.052096 -0.1745 0.429 0.42555 1.5194 1.7567 0.7688 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.4532 0.6434 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N06 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N07 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.083 0.07955 0.284 0.5978 0.7882 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N08 compound treatment 0.086 0.096639 0.3018 0.379 0.3939 1.3197 1.0 0.99655 3.5582 2.9905 0.7855 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N09 mock treatment -0.267 -0.25636 -0.8006 -0.357 -0.3421 -1.1461 -0.214 -0.21745 -0.7764 -1.5722 -0.9831 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N10 mock treatment -0.214 -0.20336 -0.6351 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.6215 -0.8108 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N11 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.0494 0.1715 2144265 PK04_098265 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N12 compound treatment -0.182 -0.17136 -0.5351 0.098 0.1129 0.3783 -0.125 -0.12845 -0.4586 -0.3554 -0.4443 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N13 mock treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 -0.4476 -0.5867 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N14 mock treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 -0.2 -0.20345 -0.7264 -0.7688 -0.892 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N15 compound treatment 0.333 0.34364 1.0731 0.5 0.5149 1.7251 0.429 0.42555 1.5194 2.4928 0.9826 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N16 compound treatment -0.333 -0.32236 -1.0067 -0.125 -0.1101 -0.3689 0.231 0.22755 0.8125 -0.3251 -0.2417 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N17 compound treatment -0.062 -0.051361 -0.1604 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.3245 0.5712 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N18 compound treatment -0.062 -0.051361 -0.1604 0.357 0.3719 1.246 0.143 0.13955 0.4983 0.9144 0.6766 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N19 compound treatment 0.429 0.43964 1.3729 0.133 0.1479 0.4955 0.091 0.08755 0.3126 1.2592 0.8436 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N20 compound treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9048 0.9261 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N21 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.143 0.13955 0.4983 0.0784 0.1231 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N23 compound treatment 0.267 0.27764 0.867 0.063 0.077904 0.261 0.125 0.12155 0.434 0.9018 0.8982 2143153 PK04_098275 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCCCCCC7)c8cc(C#CC9=CCCCC9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 N24 compound treatment 6.292 6.3026 5.7503 5.321 5.3359 5.982 2.327 2.3236 5.1059 9.7216 0.9978 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O01 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.533 0.52955 1.8908 1.0116 0.5322 2143373 PK04_098277 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#CCC(C(=O)OC)C(=O)OC)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O02 compound treatment 0.333 0.34364 1.0731 0.588 0.6029 2.0199 0.0 -0.0034497 -0.0123 1.7787 0.7776 2142209 PK04_098278 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CC%10=CCCCC%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O03 compound treatment 0.0 0.010639 0.0332 0.353 0.3679 1.2326 0.333 0.32955 1.1767 1.4102 0.8274 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O04 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.467 0.46355 1.6551 1.3454 0.778 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O05 compound treatment 0.313 0.32364 1.0107 -0.211 -0.1961 -0.657 0.067 0.06355 0.2269 0.3352 0.2733 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O06 compound treatment 0.353 0.36364 1.1356 0.389 0.4039 1.3532 0.167 0.16355 0.584 1.7741 0.9535 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O07 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.1796 -0.8487 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O08 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.9852 0.9109 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O09 compound treatment 0.467 0.47764 1.4916 0.467 0.4819 1.6145 0.5 0.49655 1.773 2.8169 0.9975 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O10 compound treatment -0.133 -0.12236 -0.3821 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.4707 0.5006 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O11 mock treatment -0.312 -0.30136 -0.9411 -0.312 -0.2971 -0.9954 -0.125 -0.12845 -0.4586 -1.3828 -0.9573 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O12 mock treatment -0.059 -0.048361 -0.151 -0.25 -0.2351 -0.7876 -0.133 -0.13645 -0.4872 -0.8232 -0.8773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O13 compound treatment -0.187 -0.17636 -0.5508 -0.071 -0.056096 -0.1879 -0.231 -0.23445 -0.8371 -0.9098 -0.8924 2144773 PK04_098287 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7ccccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O14 compound treatment 0.375 0.38564 1.2043 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 0.0765 0.0528 2143945 PK04_098288 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O15 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.4 0.39655 1.4159 0.8732 0.6042 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O16 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0092 0.0272 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O17 compound treatment 0.125 0.13564 0.4236 -0.182 -0.1671 -0.5598 0.4 0.39655 1.4159 0.7388 0.4675 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O18 compound treatment 0.313 0.32364 1.0107 0.118 0.1329 0.4453 0.133 0.12955 0.4626 1.1077 0.9251 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O19 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2854 0.8968 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O20 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O21 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0897 0.1529 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O23 compound treatment -0.059 -0.048361 -0.151 -0.125 -0.1101 -0.3689 0.133 0.12955 0.4626 -0.0331 -0.0542 2141452 PK04_098297 COC(=O)C(CC#Cc1ccc2NC(=O)[C@@]3([C@H]([C@H]4N([C@H]3c5ccc(O)cc5)[C@@H]([C@@H](OC4=O)c6ccccc6)c7ccccc7)C(=O)N)c2c1)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 O24 compound treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.3127 -0.777 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P01 compound treatment 0.0 0.010639 0.0332 0.647 0.6619 2.2176 0.412 0.40855 1.4587 2.1417 0.8068 2144005 PK04_098299 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N)c7cc(C#CCC(C(=O)OC)C(=O)OC)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P02 compound treatment 0.0 0.010639 0.0332 0.438 0.4529 1.5174 -0.471 -0.47445 -1.694 -0.0828 -0.0364 3068772 PK04_098300 CCOC(=O)[C@H]1C/C=C/C[C@H](C(=O)OCC)C(=O)O[C@H]2[C@H](OC(=O)Nc3ccc(C#N)cc3)[C@@H](CO)O[C@H](OC)[C@@H]2OC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P03 compound treatment 3.857 3.8676 5.1902 0.933 0.9479 3.1758 4.727 4.7236 6.198 8.4085 0.9681 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P04 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 -0.0895 -0.2331 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P05 compound treatment 13.077 13.088 6.3866 4.893 4.9079 5.881 10.545 10.542 7.1039 11.1841 0.997 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P06 compound treatment 0.105 0.11564 0.3611 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.0275 -0.0469 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P07 compound treatment 0.0 0.010639 0.0332 0.158 0.1729 0.5793 0.125 0.12155 0.434 0.6042 0.8339 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P08 compound treatment 0.059 0.069639 0.2175 -0.1 -0.085096 -0.2851 0.0 -0.0034497 -0.0123 -0.0462 -0.1286 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P09 compound treatment 0.05 0.060639 0.1894 -0.25 -0.2351 -0.7876 0.412 0.40855 1.4587 0.4968 0.2977 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P10 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2686 0.7944 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P11 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.25 -0.25345 -0.905 -0.7162 -0.7325 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P12 mock treatment -0.267 -0.25636 -0.8006 -0.611 -0.5961 -1.9971 -0.125 -0.12845 -0.4586 -1.88 -0.8546 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P13 compound treatment 0.118 0.12864 0.4017 -0.167 -0.1521 -0.5096 0.25 0.24655 0.8803 0.446 0.4078 2144213 PK04_098309 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCN(CC7)c8ncccn8)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P14 compound treatment 0.063 0.073639 0.23 0.176 0.1909 0.6396 -0.059 -0.06245 -0.223 0.3733 0.5219 3089323 PK04_098310 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)c3cc4ccccc4[nH]3)[C@H]1OC(=O)c5cc6ccccc6[nH]5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P15 compound treatment 0.278 0.28864 0.9014 0.3 0.3149 1.055 0.235 0.23155 0.8268 1.6069 0.9948 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P16 compound treatment 0.688 0.69864 2.1818 0.294 0.3089 1.0349 0.063 0.05955 0.2126 1.9799 0.8168 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P17 compound treatment 1.818 1.8286 4.1157 0.933 0.9479 3.1758 1.25 1.2466 3.9759 6.5052 0.994 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P18 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.2809 -0.7241 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P19 compound treatment 0.053 0.063639 0.1987 0.158 0.1729 0.5793 0.0 -0.0034497 -0.0123 0.4421 0.7217 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P20 compound treatment -0.167 -0.15636 -0.4883 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.3685 -0.7262 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P21 compound treatment 0.556 0.56664 1.7696 0.889 0.9039 3.0283 0.588 0.58455 2.0872 3.9751 0.9739 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P22 compound treatment 0.118 0.12864 0.4017 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.724 0.9227 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P23 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.059 -0.06245 -0.223 -0.426 -0.9475 2142969 PK04_098319 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#CCNC(=O)N)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2098 P24 compound treatment 0.125 0.13564 0.4236 0.056 0.070904 0.2376 0.176 0.17255 0.6161 0.7374 0.94 3189006 PK04_098320 CC(C)[Si](OCCCNS(=O)(=O)c1ccc(Br)cc1)(C(C)C)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A01 mock treatment -0.2 -0.18936 -0.5914 -0.154 -0.1391 -0.466 -0.214 -0.21745 -0.7764 -1.0587 -0.9789 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A02 mock treatment -0.571 -0.56036 -1.7499 -0.308 -0.2931 -0.982 -0.333 -0.33645 -1.2013 -2.2708 -0.971 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A03 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 -0.077 -0.08045 -0.2872 -0.4157 -0.758 3614734 CMLD4_000001 CCC#CCOCC(=S)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A04 compound treatment 0.125 0.13564 0.4236 0.308 0.3229 1.0818 0.462 0.45855 1.6373 1.8144 0.9038 3614738 CMLD4_000002 CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A05 compound treatment 0.4 0.41064 1.2824 0.4 0.4149 1.3901 0.357 0.35355 1.2624 2.2718 0.9991 3614742 CMLD4_000003 CC[C@@]1(O)C(=O)COc2c1cc3-c4nc5cccc(C(C)C)c5c(c4Cn3c2=O)[Si](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A06 compound treatment -0.2 -0.18936 -0.5914 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -0.8033 -0.8155 3614746 CMLD4_000004 COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A07 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.286 0.28255 1.0089 1.4235 0.9521 3614748 CMLD4_000005 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A08 compound treatment 0.357 0.36764 1.1481 0.385 0.3999 1.3398 0.308 0.30455 1.0874 2.0642 0.996 3614750 CMLD4_000006 CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A09 compound treatment -0.2 -0.18936 -0.5914 -0.267 -0.2521 -0.8446 -0.357 -0.36045 -1.287 -1.5721 -0.9533 3614755 CMLD4_000007 CCc1cccc2c(c3CCOc3nc12)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A10 compound treatment 0.214 0.22464 0.7015 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.7033 0.8004 3614756 CMLD4_000008 CC(C)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A11 compound treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 0.286 0.28255 1.0089 0.0126 0.0102 3614760 CMLD4_000009 COc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A12 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.6443 0.7911 3614761 CMLD4_000010 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A13 compound treatment -0.333 -0.32236 -1.0067 -0.231 -0.2161 -0.724 -0.143 -0.14645 -0.5229 -1.3011 -0.9668 3614762 CMLD4_000011 CCC#CCOCC(=O)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A14 compound treatment 0.357 0.36764 1.1481 0.462 0.4769 1.5978 0.2 0.19655 0.7018 1.9905 0.9529 3614764 CMLD4_000012 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A15 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.257 -0.5499 3614765 CMLD4_000013 CCc1c2COCc2nc3cc(SC)ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A16 compound treatment 0.133 0.14364 0.4486 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.7244 0.9819 3614766 CMLD4_000014 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A17 compound treatment 0.2 0.21064 0.6578 -0.133 -0.1181 -0.3957 0.143 0.13955 0.4983 0.439 0.4797 3614767 CMLD4_000015 Cc1ccc(/C=C/C(=O)NCC#C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A18 compound treatment 0.0 0.010639 0.0332 -0.278 -0.2631 -0.8814 -0.143 -0.14645 -0.5229 -0.7916 -0.772 3614770 CMLD4_000016 ClC1=C(NC2CCc3ccccc23)C(=O)c4ncccc4C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A19 compound treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 0.071 0.06755 0.2412 -0.036 -0.0514 1965263 CMLD4_000017 CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A20 compound treatment 0.077 0.087639 0.2737 0.385 0.3999 1.3398 -0.167 -0.17045 -0.6086 0.5802 0.3876 3614771 CMLD4_000018 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A21 compound treatment 0.2 0.21064 0.6578 0.077 0.091904 0.3079 0.357 0.35355 1.2624 1.2864 0.8833 3614772 CMLD4_000019 CC(C)NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A22 compound treatment -0.077 -0.066361 -0.2072 0.214 0.2289 0.7669 0.308 0.30455 1.0874 0.9509 0.7061 3614773 CMLD4_000020 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A23 mock treatment 0.042 0.052639 0.1644 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2385 0.7725 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 A24 mock treatment 0.067 0.077639 0.2425 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.3065 -0.4819 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B01 mock treatment -0.2 -0.18936 -0.5914 0.077 0.091904 0.3079 0.467 0.46355 1.6551 0.7919 0.4438 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B02 mock treatment -0.187 -0.17636 -0.5508 -0.214 -0.1991 -0.667 -0.067 -0.07045 -0.2515 -0.8483 -0.9417 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B03 compound treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 -0.133 -0.13645 -0.4872 -0.448 -0.8479 3614775 CMLD4_000021 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B04 compound treatment 0.188 0.19864 0.6203 0.615 0.6299 2.1104 0.5 0.49655 1.773 2.6002 0.9203 1693791 CMLD4_000022 CCOC(=O)C1=C(C)NC(=O)NC1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B05 compound treatment 0.533 0.54364 1.6977 0.643 0.6579 2.2042 0.286 0.28255 1.0089 2.8352 0.958 3614778 CMLD4_000023 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B06 compound treatment 0.333 0.34364 1.0731 0.357 0.3719 1.246 0.357 0.35355 1.2624 2.0678 0.9974 3614780 CMLD4_000024 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B07 compound treatment 0.769 0.77964 2.4347 0.929 0.9439 3.1624 0.214 0.21055 0.7518 3.6655 0.9026 3614783 CMLD4_000025 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B08 compound treatment 0.214 0.22464 0.7015 0.286 0.3009 1.0081 0.5 0.49655 1.773 2.0107 0.9322 1965278 CMLD4_000026 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B09 compound treatment 0.267 0.27764 0.867 0.429 0.4439 1.4872 0.571 0.56755 2.0265 2.5292 0.9512 3614786 CMLD4_000027 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc3ccccc3c2)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B10 compound treatment 0.357 0.36764 1.1481 0.333 0.3479 1.1656 0.357 0.35355 1.2624 2.0646 0.9991 3614789 CMLD4_000028 CC(Cc1ccccc1)C(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B11 compound treatment 0.4 0.41064 1.2824 -0.118 -0.1031 -0.3454 0.467 0.46355 1.6551 1.4966 0.7052 3614790 CMLD4_000029 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc3OCOc3c2)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B12 compound treatment 0.0 0.010639 0.0332 0.353 0.3679 1.2326 0.067 0.06355 0.2269 0.8618 0.6874 3614792 CMLD4_000030 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(cc4)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B13 compound treatment -0.062 -0.051361 -0.1604 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2198 -0.8359 1775499 CMLD4_000031 CCOC(=O)C1=C(C)N(C)C(=O)NC1c2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B14 compound treatment 0.125 0.13564 0.4236 -0.143 -0.1281 -0.4292 -0.062 -0.06545 -0.2337 -0.1381 -0.2136 3614798 CMLD4_000032 CNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B15 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 0.133 0.12955 0.4626 1.1376 0.9661 3614802 CMLD4_000033 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2Cl)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B16 compound treatment 0.4 0.41064 1.2824 -0.333 -0.3181 -1.0657 0.286 0.28255 1.0089 0.7076 0.3631 3614804 CMLD4_000034 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B17 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.9319 0.9942 3614808 CMLD4_000035 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B18 compound treatment 0.4 0.41064 1.2824 0.5 0.5149 1.7251 0.4 0.39655 1.4159 2.5538 0.9922 3614810 CMLD4_000036 O=C(NCc1ccccc1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B19 compound treatment 0.308 0.31864 0.9951 0.357 0.3719 1.246 0.231 0.22755 0.8125 1.763 0.9851 3614814 CMLD4_000037 CCCCN1C(=C(C(NC1=O)c2ccc(OC)cc2)C(=O)OCc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B20 compound treatment 0.4 0.41064 1.2824 0.267 0.2819 0.9445 0.357 0.35355 1.2624 2.0145 0.9913 3614816 CMLD4_000038 O=C(NCc1ccccn1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B21 compound treatment 0.133 0.14364 0.4486 0.467 0.4819 1.6145 0.357 0.35355 1.2624 1.92 0.9151 3614818 CMLD4_000039 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cc3ccccc3c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B22 compound treatment 0.133 0.14364 0.4486 0.429 0.4439 1.4872 0.286 0.28255 1.0089 1.7001 0.9179 3614821 CMLD4_000040 COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B23 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.0608 -0.1359 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 B24 mock treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.5181 0.7219 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C01 mock treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.631 -0.9357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C02 mock treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.6023 -0.9298 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C03 compound treatment 0.471 0.48164 1.5041 0.438 0.4529 1.5174 0.333 0.32955 1.1767 2.4238 0.9937 3614824 CMLD4_000041 COc1cc2nc-3c(Cn4c3cccc4=O)c(c2cc1OC)[Si](C)(C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C04 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 0.2276 0.2739 3614825 CMLD4_000042 C[C@]1(C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C05 compound treatment 0.056 0.066639 0.2081 0.471 0.4859 1.6279 0.067 0.06355 0.2269 1.191 0.7189 3614827 CMLD4_000043 CC(C)c1ccc2c(c3Cn4c(cccc4=O)-c3nc2c1)[Si](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C06 compound treatment 0.563 0.57364 1.7914 0.5 0.5149 1.7251 0.333 0.32955 1.1767 2.7096 0.9848 3614828 CMLD4_000044 COC(=O)[C@@]1(C)C[C@@H]1[C@@H](NC(=O)[C@@]2(C)C[C@@H]2[C@@H](NC(=O)[C@@]3(C)C[C@@H]3[C@@H](NC(=O)[C@@]4(C)C[C@@H]4[C@@H](NC(=O)OCc5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C07 compound treatment 0.0 0.010639 0.0332 0.667 0.6819 2.2846 0.357 0.35355 1.2624 2.067 0.7918 3614830 CMLD4_000045 CC(C)c1cccc2c(c3Cn4c(cccc4=O)-c3nc12)[Si](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C08 compound treatment 0.267 0.27764 0.867 0.4 0.4149 1.3901 0.143 0.13955 0.4983 1.5908 0.929 3614832 CMLD4_000046 COC(=O)[C@@H]1CCCN1C(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C09 compound treatment 0.333 0.34364 1.0731 0.067 0.081904 0.2744 0.333 0.32955 1.1767 1.4574 0.9018 3614834 CMLD4_000047 CCc1c2CC(C)Oc2nc3ccc(OC)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C10 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.267 -0.27045 -0.9657 -0.9931 -0.7966 4981 CMLD4_000048 CNC1=C(Br)C(=O)c2ccncc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C11 compound treatment -0.267 -0.25636 -0.8006 -0.647 -0.6321 -2.1177 -0.2 -0.20345 -0.7264 -2.1043 -0.885 3614836 CMLD4_000049 CCCCc1c2c3ccccc3[nH]c2nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C12 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.2556 0.6038 3614839 CMLD4_000050 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C13 compound treatment -0.2 -0.18936 -0.5914 -0.077 -0.062096 -0.208 0.143 0.13955 0.4983 -0.1739 -0.2171 3614841 CMLD4_000051 CCc1c2COCc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C14 compound treatment 0.059 0.069639 0.2175 0.25 0.2649 0.8875 -0.049 -0.05245 -0.1873 0.5298 0.568 3614843 CMLD4_000052 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C15 compound treatment 0.6 0.61064 1.907 0.467 0.4819 1.6145 0.429 0.42555 1.5194 2.9104 0.9952 3614845 CMLD4_000053 [O-][N+](=O)c1ccc(OC(=O)N2CCC(CC2)N3CCCCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C16 compound treatment 0.438 0.44864 1.4011 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 1.2852 0.7874 1605644 CMLD4_000054 CCOC(=O)C1=C(C)NC(=O)NC1C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C17 compound treatment 0.25 0.26064 0.8139 0.294 0.3089 1.0349 0.133 0.12955 0.4626 1.3345 0.9563 3614848 CMLD4_000055 O=C(/C=C/c1ccccc1)N(CC#C)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C18 compound treatment -0.125 -0.11436 -0.3571 -0.353 -0.3381 -1.1327 -0.071 -0.07445 -0.2658 -1.0136 -0.8329 3614852 CMLD4_000056 CC1(C)OCC(CSC2=C(SCC3COC(C)(C)O3)C(=O)c4ncccc4C2=O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C19 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.3659 0.3631 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C20 compound treatment 0.313 0.32364 1.0107 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.8812 0.82 3614855 CMLD4_000057 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C21 compound treatment 0.333 0.34364 1.0731 0.438 0.4529 1.5174 0.333 0.32955 1.1767 2.175 0.9888 3614856 CMLD4_000058 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C22 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.4705 0.4908 3614859 CMLD4_000059 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C23 mock treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 -0.125 -0.12845 -0.4586 -0.0958 -0.1411 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 C24 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D01 mock treatment -0.067 -0.056361 -0.176 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.6288 0.6752 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D02 mock treatment 0.063 0.073639 0.23 -0.222 -0.2071 -0.6938 0.125 0.12155 0.434 -0.0172 -0.0203 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D03 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3614862 CMLD4_000060 OC(=O)C1=CC(NC(=O)N1)c2cccc(Cl)c2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D04 compound treatment -0.091 -0.080361 -0.251 -0.286 -0.2711 -0.9082 0.412 0.40855 1.4587 0.1729 0.0996 3614864 CMLD4_000061 OC(=O)CCCNC(=O)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D05 compound treatment 0.632 0.64264 2.0069 0.278 0.2929 0.9813 0.471 0.46755 1.6694 2.6891 0.9642 3614866 CMLD4_000062 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D06 compound treatment 0.235 0.24564 0.7671 -0.278 -0.2631 -0.8814 0.067 0.06355 0.2269 0.065 0.0546 3614867 CMLD4_000063 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D07 compound treatment 0.125 0.13564 0.4236 0.105 0.1199 0.4017 0.133 0.12955 0.4626 0.7435 0.9983 3614869 CMLD4_000064 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D08 compound treatment -0.176 -0.16536 -0.5164 -0.059 -0.044096 -0.1477 -0.111 -0.11445 -0.4086 -0.6194 -0.9177 3614871 CMLD4_000065 COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D09 compound treatment 0.176 0.18664 0.5829 0.438 0.4529 1.5174 0.467 0.46355 1.6551 2.1681 0.9346 3614876 CMLD4_000066 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Cl)cc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D10 compound treatment -0.312 -0.30136 -0.9411 0.063 0.077904 0.261 0.067 0.06355 0.2269 -0.2617 -0.261 3614878 CMLD4_000067 COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D11 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 3614882 CMLD4_000068 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccc(C)cc3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D12 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.188 0.18455 0.6589 0.9187 0.9464 3614884 CMLD4_000069 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D13 compound treatment -0.187 -0.17636 -0.5508 0.267 0.2819 0.9445 0.333 0.32955 1.1767 0.9067 0.5645 3614888 CMLD4_000070 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cc3OCOc3cc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D14 compound treatment 0.333 0.34364 1.0731 0.353 0.3679 1.2326 0.067 0.06355 0.2269 1.4622 0.8862 3614889 CMLD4_000071 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(cc4)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D15 compound treatment 0.412 0.42264 1.3199 0.105 0.1199 0.4017 0.5 0.49655 1.773 2.0176 0.8981 3614890 CMLD4_000072 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D16 compound treatment 0.045 0.055639 0.1738 0.556 0.5709 1.9127 0.188 0.18455 0.6589 1.5851 0.7806 3614891 CMLD4_000073 OC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D17 compound treatment 0.5 0.51064 1.5947 0.078 0.092904 0.3113 0.5 0.49655 1.773 2.124 0.8832 3614893 CMLD4_000074 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC)C(=O)NC1c4ccc(Br)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D18 compound treatment 0.235 0.24564 0.7671 0.176 0.1909 0.6396 0.125 0.12155 0.434 1.0627 0.9759 3614894 CMLD4_000075 O=C(NCCc1c[nH]c2ccccc12)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D19 compound treatment 0.125 0.13564 0.4236 0.263 0.2779 0.9311 0.313 0.30955 1.1053 1.4202 0.9431 3614896 CMLD4_000076 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2)C(=O)OCC(Br)(Br)Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D20 compound treatment 0.176 0.18664 0.5829 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.7876 0.7998 3614897 CMLD4_000077 Cc1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D21 compound treatment 0.176 0.18664 0.5829 0.2 0.2149 0.72 0.188 0.18455 0.6589 1.1326 0.9963 3614900 CMLD4_000078 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OC(=O)c3ccc(I)cc3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D22 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.188 0.18455 0.6589 0.1781 0.2529 3614902 CMLD4_000079 COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D23 mock treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 0.125 0.12155 0.434 -0.1985 -0.2833 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 D24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E01 mock treatment -0.071 -0.060361 -0.1885 0.833 0.8479 2.8407 0.071 0.06755 0.2412 1.6705 0.5847 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E02 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.354 0.4558 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E03 compound treatment 0.5 0.51064 1.5947 0.308 0.3229 1.0818 0.357 0.35355 1.2624 2.2741 0.9872 3614906 CMLD4_000080 CN(C)c1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E04 compound treatment 0.067 0.077639 0.2425 0.308 0.3229 1.0818 0.231 0.22755 0.8125 1.2337 0.8975 3614908 CMLD4_000081 COC(=O)[C@]1(C)C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E05 compound treatment 0.143 0.15364 0.4798 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.7425 0.9806 3614912 CMLD4_000082 CCc1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E06 compound treatment -0.2 -0.18936 -0.5914 -0.353 -0.3381 -1.1327 -0.214 -0.21745 -0.7764 -1.4437 -0.9655 3614914 CMLD4_000083 CC(C)NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E07 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.5 0.49655 1.773 2.1228 0.9374 3614917 CMLD4_000084 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E08 compound treatment 0.286 0.29664 0.9264 0.308 0.3229 1.0818 0.385 0.38155 1.3623 1.946 0.9874 3614919 CMLD4_000085 CN(C)C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]3C[C@@H]3[C@H](NC(=O)OCc4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E09 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 0.267 0.26355 0.941 0.2142 0.2074 3614923 CMLD4_000086 COc1ccc2nc3CCCc3c(c4ccccc4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E10 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -0.6656 -0.8109 4982 CMLD4_000087 CNC1=C(Cl)C(=O)c2ccncc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E11 compound treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.577 -0.8108 3614925 CMLD4_000088 CCC1Cc2c(O1)nc3cccc(OC)c3c2CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.3152 -0.7533 3614926 CMLD4_000089 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E13 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.3453 -0.7375 3614928 CMLD4_000090 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E14 compound treatment 0.813 0.82364 2.5721 0.5 0.5149 1.7251 0.571 0.56755 2.0265 3.651 0.9865 3614930 CMLD4_000091 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E15 compound treatment 0.133 0.14364 0.4486 0.077 0.091904 0.3079 0.357 0.35355 1.2624 1.1656 0.8479 1071887 CMLD4_000092 O=c1cccc2-c3nc4ccccc4cc3Cn21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E16 compound treatment 0.5 0.51064 1.5947 0.143 0.1579 0.529 0.308 0.30455 1.0874 1.8539 0.9264 3614934 CMLD4_000093 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E17 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1524 0.2766 3614936 CMLD4_000094 CC(C#C)N(Cc1ccccc1)C(=O)/C=C/c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E18 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2335 -0.7082 3614939 CMLD4_000095 ClC1=C(NCCN2CCOCC2)C(=O)c3cnncc3C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E19 compound treatment 0.071 0.081639 0.2549 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5919 0.9323 3614941 CMLD4_000096 OCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E20 compound treatment 0.067 0.077639 0.2425 -0.214 -0.1991 -0.667 0.231 0.22755 0.8125 0.224 0.2076 3614943 CMLD4_000097 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1C(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E21 compound treatment 0.571 0.58164 1.8164 0.462 0.4769 1.5978 0.2 0.19655 0.7018 2.3763 0.9434 3614944 CMLD4_000098 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccc(cc4)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E22 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.12 0.11655 0.4161 0.8415 0.7712 3614946 CMLD4_000099 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccc(I)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E23 mock treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.1883 0.4749 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 E24 mock treatment -0.071 -0.060361 -0.1885 0.059 0.073904 0.2476 0.25 0.24655 0.8803 0.5424 0.5809 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F01 mock treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.4048 0.5599 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F02 mock treatment -0.187 -0.17636 -0.5508 -0.286 -0.2711 -0.9082 0.25 0.24655 0.8803 -0.3341 -0.2422 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F03 compound treatment 0.063 0.073639 0.23 0.357 0.3719 1.246 0.286 0.28255 1.0089 1.4346 0.8858 3614947 CMLD4_000100 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F04 compound treatment 0.188 0.19864 0.6203 -0.286 -0.2711 -0.9082 0.267 0.26355 0.941 0.3771 0.2605 3614948 CMLD4_000101 NC(=O)NCc1ccc(cc1)C(=O)OCc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F05 compound treatment 0.122 0.13264 0.4142 0.267 0.2819 0.9445 0.786 0.78255 2.7941 2.3976 0.805 3614949 CMLD4_000102 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(C#N)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F06 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.6946 0.7818 3614950 CMLD4_000103 CCC/C=C(\CCC)/C(NC(=O)c1ccco1)c2ccc(cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F07 compound treatment 0.643 0.65364 2.0412 0.429 0.4439 1.4872 0.429 0.42555 1.5194 2.9144 0.9888 3614952 CMLD4_000104 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F08 compound treatment 0.071 0.081639 0.2549 0.2 0.2149 0.72 0.286 0.28255 1.0089 1.1453 0.9051 3614953 CMLD4_000105 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F09 compound treatment 0.333 0.34364 1.0731 0.429 0.4439 1.4872 0.286 0.28255 1.0089 2.0607 0.9845 3614957 CMLD4_000106 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2Cl)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F10 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.9535 0.9906 3614959 CMLD4_000107 COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F11 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.042 0.1332 3614961 CMLD4_000108 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F12 compound treatment -0.187 -0.17636 -0.5508 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 -0.3125 -0.474 3614963 CMLD4_000109 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)o4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F13 compound treatment -0.061 -0.050361 -0.1573 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.4921 -0.9306 3614967 CMLD4_000110 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F14 compound treatment 0.125 0.13564 0.4236 0.357 0.3719 1.246 0.4 0.39655 1.4159 1.7814 0.9215 3614968 CMLD4_000111 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F15 compound treatment 0.375 0.38564 1.2043 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 1.1039 0.7867 3614971 CMLD4_000112 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F16 compound treatment -0.25 -0.23936 -0.7475 0.143 0.1579 0.529 -0.286 -0.28945 -1.0335 -0.7228 -0.5235 3614973 CMLD4_000113 CNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F17 compound treatment 0.4 0.41064 1.2824 0.5 0.5149 1.7251 0.533 0.52955 1.8908 2.828 0.9879 3614976 CMLD4_000114 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC)C(=O)NC1c4ccc(cc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F18 compound treatment 0.533 0.54364 1.6977 0.308 0.3229 1.0818 0.214 0.21055 0.7518 2.0388 0.9488 3614979 CMLD4_000115 O=C(NCC1CC1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F19 compound treatment 0.533 0.54364 1.6977 0.467 0.4819 1.6145 0.2 0.19655 0.7018 2.3175 0.9476 3614983 CMLD4_000116 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc3ccccc23)C(=O)OCC(Br)(Br)Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F20 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.267 0.26355 0.941 1.1257 0.9529 3614985 CMLD4_000117 C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F21 compound treatment 0.533 0.54364 1.6977 0.4 0.4149 1.3901 0.286 0.28255 1.0089 2.3652 0.9794 3614990 CMLD4_000118 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F22 compound treatment 0.4 0.41064 1.2824 0.333 0.3479 1.1656 0.267 0.26355 0.941 1.9566 0.9922 3614992 CMLD4_000119 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F23 mock treatment 0.133 0.14364 0.4486 -0.187 -0.1721 -0.5766 0.067 0.06355 0.2269 0.0571 0.0747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 F24 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.313 0.30955 1.1053 0.808 0.7112 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G01 mock treatment -0.312 -0.30136 -0.9411 -0.526 -0.5111 -1.7123 -0.133 -0.13645 -0.4872 -1.8132 -0.9004 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G02 mock treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 -0.024 -0.02745 -0.098 0.4151 0.5357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G03 compound treatment 0.438 0.44864 1.4011 -0.15 -0.1351 -0.4526 0.2 0.19655 0.7018 0.9528 0.5841 3614996 CMLD4_000120 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccc(OCc5ccccc5)cc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G04 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.267 0.26355 0.941 1.2838 0.9656 3614998 CMLD4_000121 COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c2ccc(Br)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G05 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.4045 0.5943 3615000 CMLD4_000122 CC[Si](CC)(CC)c1c2Cn3c(cccc3=O)-c2nc4ccc(OC)cc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G06 compound treatment -0.353 -0.34236 -1.0692 0.294 0.3089 1.0349 -0.2 -0.20345 -0.7264 -0.4392 -0.2652 3615001 CMLD4_000123 CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G07 compound treatment 0.5 0.51064 1.5947 0.25 0.2649 0.8875 0.067 0.06355 0.2269 1.5641 0.8505 3615005 CMLD4_000124 CCc1c2Cn3c(cccc3=O)-c2nc4c(cccc14)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G08 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.071 0.06755 0.2412 0.9347 0.9304 3615006 CMLD4_000125 COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G09 compound treatment 0.533 0.54364 1.6977 -0.267 -0.2521 -0.8446 0.286 0.28255 1.0089 1.075 0.5005 3615008 CMLD4_000126 CCCCC#Cc1ccccc1CC(=O)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G10 compound treatment -0.133 -0.12236 -0.3821 0.4 0.4149 1.3901 0.133 0.12955 0.4626 0.849 0.5608 4983 CMLD4_000127 OCCNC1=CC(=O)c2ccncc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G11 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.3161 0.565 3615009 CMLD4_000128 CCC1Cc2c(O1)nc3ccc(OC)cc3c2CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G12 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.118 0.11455 0.409 0.0582 0.1257 3615010 CMLD4_000129 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G13 compound treatment -0.133 -0.12236 -0.3821 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.8206 -0.9009 3615011 CMLD4_000130 CC(C)c1cccc2cc3Cn4c(cccc4=O)-c3nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G14 compound treatment 0.118 0.12864 0.4017 0.563 0.5779 1.9361 0.438 0.43455 1.5516 2.2456 0.8934 3615012 CMLD4_000131 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G15 compound treatment 0.438 0.44864 1.4011 0.684 0.6989 2.3415 0.133 0.12955 0.4626 2.4278 0.8772 3615014 CMLD4_000132 C1Oc2cc3cc4Cc5ccccc5-c4nc3cc2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G16 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.4 0.39655 1.4159 1.6799 0.9496 3615016 CMLD4_000133 CC(=O)OCC(=O)NCC(=O)c1c[nH]c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G17 compound treatment 0.188 0.19864 0.6203 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 1.1052 0.7643 3615017 CMLD4_000134 CC(C)OC1=C(OC(C)C)C(O)(C#CCN(C(=O)/C=C/c2ccccc2)C(C)(C)C)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G18 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.5341 0.6763 3615021 CMLD4_000135 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G19 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.768 0.9226 3615024 CMLD4_000136 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccc(Br)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.2578 -0.3376 1237977 CMLD4_000137 CCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G21 compound treatment 0.571 0.58164 1.8164 0.429 0.4439 1.4872 0.214 0.21055 0.7518 2.3414 0.9498 3615028 CMLD4_000138 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G22 compound treatment 0.2 0.21064 0.6578 -0.042 -0.027096 -0.0908 0.0 -0.0034497 -0.0123 0.3203 0.4822 3615032 CMLD4_000139 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 G24 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H01 mock treatment 0.067 0.077639 0.2425 0.4 0.4149 1.3901 -0.294 -0.29745 -1.0621 0.3294 0.1865 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H02 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.4421 0.495 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H03 compound treatment 0.647 0.65764 2.0537 0.345 0.3599 1.2058 0.375 0.37155 1.3266 2.6478 0.9713 3615033 CMLD4_000140 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H04 compound treatment -0.143 -0.13236 -0.4134 0.25 0.2649 0.8875 -0.097 -0.10045 -0.3587 0.0667 0.064 3615034 CMLD4_000141 NCC#CC(CCc1ccccc1)OCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H05 compound treatment 0.471 0.48164 1.5041 0.556 0.5709 1.9127 0.412 0.40855 1.4587 2.8149 0.9922 3615036 CMLD4_000142 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(OC)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H06 compound treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 -0.067 -0.07045 -0.2515 -0.2055 -0.4441 1965336 CMLD4_000143 CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H07 compound treatment 0.235 0.24564 0.7671 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.894 0.8099 3615038 CMLD4_000144 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H08 compound treatment 0.25 0.26064 0.8139 0.353 0.3679 1.2326 0.0 -0.0034497 -0.0123 1.1745 0.7951 3615040 CMLD4_000145 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H09 compound treatment 0.235 0.24564 0.7671 0.438 0.4529 1.5174 0.333 0.32955 1.1767 1.9983 0.9664 3615042 CMLD4_000146 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H10 compound treatment -0.125 -0.11436 -0.3571 -0.2 -0.1851 -0.6201 -0.125 -0.12845 -0.4586 -0.829 -0.9753 3615006 CMLD4_000147 COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H11 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.2722 0.4669 3615045 CMLD4_000148 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H12 compound treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.5685 -0.9798 3615047 CMLD4_000149 C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H13 compound treatment 0.059 0.069639 0.2175 1.0 1.0149 3.4002 0.4 0.39655 1.4159 2.9062 0.7876 3615049 CMLD4_000150 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(Cl)c2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H14 compound treatment -0.125 -0.11436 -0.3571 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.309 0.3879 3615050 CMLD4_000151 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)o4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H15 compound treatment 0.625 0.63564 1.985 -0.107 -0.092096 -0.3085 0.438 0.43455 1.5516 1.8637 0.7342 3615051 CMLD4_000152 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2cccc(Cl)c2Cl)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H16 compound treatment -0.25 -0.23936 -0.7475 -0.059 -0.044096 -0.1477 -0.069 -0.07245 -0.2587 -0.6662 -0.8279 3615052 CMLD4_000153 O=C(Nc1ccc2ccccc2c1)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H17 compound treatment 0.471 0.48164 1.5041 0.042 0.056904 0.1906 0.25 0.24655 0.8803 1.4867 0.848 3615054 CMLD4_000154 COC(=O)c1cc(c2ccccc2)n(CCNC(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H18 compound treatment 0.278 0.28864 0.9014 0.316 0.3309 1.1086 0.313 0.30955 1.1053 1.7986 0.9957 3615057 CMLD4_000155 Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H19 compound treatment 0.25 0.26064 0.8139 0.167 0.1819 0.6094 0.25 0.24655 0.8803 1.33 0.9889 3615059 CMLD4_000156 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OCC(Br)(Br)Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H20 compound treatment 0.529 0.53964 1.6852 0.353 0.3679 1.2326 0.067 0.06355 0.2269 1.8156 0.8645 3615061 CMLD4_000157 O=C(NCc1ccccc1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H21 compound treatment 0.294 0.30464 0.9514 0.188 0.2029 0.6798 0.467 0.46355 1.6551 1.8973 0.9363 3615063 CMLD4_000158 CCOC(=O)C(=CNc1ccc(O)c(c1)C(=O)OC)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H22 compound treatment 0.25 0.26064 0.8139 0.25 0.2649 0.8875 0.063 0.05955 0.2126 1.1051 0.9037 3615065 CMLD4_000159 COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.2168 -0.4687 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 H24 mock treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I01 mock treatment -0.133 -0.12236 -0.3821 -0.167 -0.1521 -0.5096 -0.071 -0.07445 -0.2658 -0.6683 -0.9683 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I02 mock treatment -0.073 -0.062361 -0.1947 -0.077 -0.062096 -0.208 -0.126 -0.12945 -0.4622 -0.4994 -0.9197 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I03 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.214 0.21055 0.7518 0.7799 0.8284 3615067 CMLD4_000160 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I04 compound treatment 0.071 0.081639 0.2549 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.8958 0.8297 3615069 CMLD4_000161 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I05 compound treatment 0.6 0.61064 1.907 0.308 0.3229 1.0818 0.571 0.56755 2.0265 2.8956 0.9699 3615073 CMLD4_000162 CCc1c2Cn3c(cccc3=O)-c2nc4ccc(cc14)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I06 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.346 -0.557 3615075 CMLD4_000163 CN(C)C(=C)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I07 compound treatment 0.143 0.15364 0.4798 0.357 0.3719 1.246 0.071 0.06755 0.2412 1.1356 0.837 3615079 CMLD4_000164 CCc1c2Cn3c(cccc3=O)-c2nc4cccc(C(C)C)c14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I08 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.231 0.22755 0.8125 1.0518 0.92 3615081 CMLD4_000165 OC[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I09 compound treatment -0.214 -0.20336 -0.6351 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.6286 -0.8809 3615085 CMLD4_000166 Nc1ccccc1C#Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I10 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 -0.267 -0.27045 -0.9657 -0.2517 -0.2332 3615087 CMLD4_000167 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I11 compound treatment -0.2 -0.18936 -0.5914 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 -0.2738 -0.3313 3615089 CMLD4_000168 COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I12 compound treatment 0.071 0.081639 0.2549 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.1552 0.3649 3615091 CMLD4_000169 CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I13 compound treatment -0.226 -0.21536 -0.6726 0.0 0.014904 0.0499 -0.467 -0.47045 -1.6798 -1.3293 -0.7344 3615093 CMLD4_000170 O=C(CCCC#C)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I14 compound treatment -0.05 -0.039361 -0.1229 0.071 0.085904 0.2878 -0.121 -0.12445 -0.4444 -0.1614 -0.2969 3615094 CMLD4_000171 COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I15 compound treatment 1.133 1.1436 3.3577 0.214 0.2289 0.7669 0.571 0.56755 2.0265 3.5513 0.8887 3615095 CMLD4_000172 Cc1c2Cn3c(cccc3=O)-c2nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I16 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4271 0.8345 3615096 CMLD4_000173 CCOC(=O)n1cc(c2cnc(CNC(=O)C(C)(c3ccccc3)c4ccccc4)o2)c5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I17 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.5258 0.9937 3615097 CMLD4_000174 COc1ccc(CN([C@@H](CO[Si](c2ccccc2)(c3ccccc3)C(C)(C)C)c4cccc(NC(=O)C)c4OC)C(=O)CO)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I18 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 3615099 CMLD4_000175 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3ccccc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I19 compound treatment 0.333 0.34364 1.0731 0.143 0.1579 0.529 0.071 0.06755 0.2412 1.0643 0.872 3615100 CMLD4_000176 C[C@H](NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I20 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.214 0.21055 0.7518 0.6077 0.6845 3615102 CMLD4_000177 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I21 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.1069 0.9777 3615104 CMLD4_000178 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NS(=O)(=O)c2ccccc2)c3ccc(cc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I22 compound treatment 0.533 0.54364 1.6977 0.2 0.2149 0.72 -0.111 -0.11445 -0.4086 1.1599 0.6141 3615107 CMLD4_000179 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I23 mock treatment -0.133 -0.12236 -0.3821 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.3035 0.4062 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 I24 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J01 mock treatment -0.102 -0.091361 -0.2853 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.143 -0.4933 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J02 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.133 0.12955 0.4626 0.5917 0.841 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J03 compound treatment 0.063 0.073639 0.23 0.6 0.6149 2.0601 0.4 0.39655 1.4159 2.1396 0.8523 3615110 CMLD4_000180 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(OC)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J04 compound treatment -0.062 -0.051361 -0.1604 0.357 0.3719 1.246 0.214 0.21055 0.7518 1.0608 0.7246 3615111 CMLD4_000181 O=C(NCC#CC(CCc1ccccc1)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J05 compound treatment 0.6 0.61064 1.907 0.714 0.7289 2.442 0.4 0.39655 1.4159 3.3284 0.977 3615114 CMLD4_000182 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1965280 CMLD4_000183 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C[C@H](O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J07 compound treatment 0.214 0.22464 0.7015 0.429 0.4439 1.4872 0.5 0.49655 1.773 2.2873 0.9459 3615115 CMLD4_000184 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J08 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.214 0.21055 0.7518 1.3591 0.9886 3615117 CMLD4_000185 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4nc5ccccc5[nH]4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J09 compound treatment 0.357 0.36764 1.1481 0.2 0.2149 0.72 0.267 0.26355 0.941 1.6218 0.983 3615122 CMLD4_000186 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(C#N)cc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J10 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.3316 0.5792 3615124 CMLD4_000187 COC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J11 compound treatment 0.188 0.19864 0.6203 0.467 0.4819 1.6145 0.267 0.26355 0.941 1.8336 0.9312 3615125 CMLD4_000188 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J12 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.5542 0.7553 3615127 CMLD4_000189 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J13 compound treatment 0.313 0.32364 1.0107 -0.2 -0.1851 -0.6201 0.063 0.05955 0.2126 0.3483 0.2891 3615130 CMLD4_000190 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J14 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.209 -0.691 3615131 CMLD4_000191 C[C@H](CO)NC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J15 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.2991 0.5485 3615134 CMLD4_000192 CCOC(=O)C1=C(C)N(CCCC(=O)NCc2ccc3OCOc3c2)C(=O)NC1c4ccc(Br)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J16 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.286 0.28255 1.0089 0.7863 0.6821 3615135 CMLD4_000193 CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J17 compound treatment 0.467 0.47764 1.4916 0.308 0.3229 1.0818 0.286 0.28255 1.0089 2.0682 0.9845 3615140 CMLD4_000194 CCOC(=O)C1=C(C)N(CCCC(=O)NCCn2c(C)c(cc2c3ccccc3)C(=O)OC(C)(C)C)C(=O)NC1c4ccc(Br)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J18 compound treatment 0.375 0.38564 1.2043 0.2 0.2149 0.72 0.308 0.30455 1.0874 1.7388 0.9795 3615142 CMLD4_000195 OC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J19 compound treatment 0.308 0.31864 0.9951 0.357 0.3719 1.246 0.071 0.06755 0.2412 1.4331 0.8886 3615143 CMLD4_000196 CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3OS(=O)(=O)c4ccccc4[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J20 compound treatment 0.125 0.13564 0.4236 0.4 0.4149 1.3901 0.429 0.42555 1.5194 1.9244 0.9153 3615145 CMLD4_000197 O=C(NCCc1c[nH]c2ccccc12)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J21 compound treatment 0.143 0.15364 0.4798 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.4356 0.629 3615147 CMLD4_000198 CCOC(=O)C(=CN(CCc1ccccc1)CC(=O)OC)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J22 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.2 0.19655 0.7018 1.5043 0.9557 3615148 CMLD4_000199 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J23 mock treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.25 0.4485 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 J24 mock treatment 0.222 0.23264 0.7265 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.8287 0.8438 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K01 mock treatment -0.353 -0.34236 -1.0692 -0.312 -0.2971 -0.9954 -0.2 -0.20345 -0.7264 -1.6114 -0.9877 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K02 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.4369 0.8211 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K03 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.2802 -0.7874 3615149 CMLD4_000200 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4cc5OCCOc5cc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K04 compound treatment -0.118 -0.10736 -0.3353 0.25 0.2649 0.8875 0.375 0.37155 1.3266 1.0848 0.6651 3615150 CMLD4_000201 CNC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)[C@]2(C)C[C@H]2[C@H](NC(=O)[C@]3(C)C[C@H]3[C@H](NC(=O)[C@]4(C)C[C@H]4[C@H](NC(=O)OCc5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K05 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.2617 -0.264 3615154 CMLD4_000202 CSc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K06 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.2 0.19655 0.7018 1.0296 0.9746 3615155 CMLD4_000203 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]2(C)C[C@@H]2[C@@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K07 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.9911 0.9579 3615156 CMLD4_000204 CC(C)c1cccc2nc-3c(Cn4c3cccc4=O)c(c12)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K08 compound treatment 0.063 0.073639 0.23 0.294 0.3089 1.0349 -0.067 -0.07045 -0.2515 0.5851 0.5369 3615157 CMLD4_000205 CCCC/C(=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K09 compound treatment -0.214 -0.20336 -0.6351 -0.143 -0.1281 -0.4292 0.154 0.15055 0.5375 -0.3041 -0.3248 3615159 CMLD4_000206 Nc1ccccc1C#CCCCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.333 0.32955 1.1767 0.7274 0.6174 3615160 CMLD4_000207 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K11 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 3615163 CMLD4_000208 Ic1ccccc1CC(=O)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K12 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.375 0.37155 1.3266 1.2811 0.8719 3615164 CMLD4_000209 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K13 compound treatment 0.118 0.12864 0.4017 0.563 0.5779 1.9361 0.071 0.06755 0.2412 1.489 0.7475 3615166 CMLD4_000210 S=C(CCCC#C)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K14 compound treatment 0.235 0.24564 0.7671 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.6189 0.6804 3615167 CMLD4_000211 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K15 compound treatment 0.625 0.63564 1.985 0.412 0.4269 1.4303 0.0 -0.0034497 -0.0123 1.9647 0.803 3615169 CMLD4_000212 COc1ccc2nc-3c(Cc4ccccc43)cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K16 compound treatment 0.053 0.063639 0.1987 0.222 0.2369 0.7937 0.438 0.43455 1.5516 1.4688 0.8373 3615171 CMLD4_000213 NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K17 compound treatment 0.294 0.30464 0.9514 0.438 0.4529 1.5174 0.188 0.18455 0.6589 1.8058 0.9463 3615174 CMLD4_000214 COc1ccc(/C=C/C(=O)NCC#C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K18 compound treatment 0.118 0.12864 0.4017 0.471 0.4859 1.6279 0.313 0.30955 1.1053 1.8099 0.9012 3615177 CMLD4_000215 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K19 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.1522 0.339 3615179 CMLD4_000216 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2C[C@H]2[C@@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K20 compound treatment 0.467 0.47764 1.4916 0.529 0.5439 1.8222 0.125 0.12155 0.434 2.1638 0.9036 3615184 CMLD4_000217 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Br)cc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K21 compound treatment 0.214 0.22464 0.7015 0.571 0.5859 1.963 0.462 0.45855 1.6373 2.4836 0.937 3615186 CMLD4_000218 CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)Oc2ccccc2)c3ccc(cc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.5913 0.6271 3615190 CMLD4_000219 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2OC(=O)c3cccs3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K23 mock treatment 0.176 0.18664 0.5829 -0.278 -0.2631 -0.8814 0.294 0.29055 1.0374 0.4266 0.2881 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 K24 mock treatment 0.063 0.073639 0.23 -0.187 -0.1721 -0.5766 -0.059 -0.06245 -0.223 -0.3288 -0.4986 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L01 mock treatment -0.125 -0.11436 -0.3571 0.118 0.1329 0.4453 -0.133 -0.13645 -0.4872 -0.2304 -0.307 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L02 mock treatment 0.0 0.010639 0.0332 0.6 0.6149 2.0601 0.0 -0.0034497 -0.0123 1.2015 0.5831 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L03 compound treatment 0.176 0.18664 0.5829 0.316 0.3309 1.1086 0.235 0.23155 0.8268 1.4539 0.9688 3615192 CMLD4_000220 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L04 compound treatment 0.176 0.18664 0.5829 -0.222 -0.2071 -0.6938 0.933 0.92955 3.319 1.8522 0.5383 3615193 CMLD4_000221 OC(C#CCNC(=O)CCc1ccccc1)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L05 compound treatment 0.353 0.36364 1.1356 0.556 0.5709 1.9127 0.5 0.49655 1.773 2.7836 0.9786 3615195 CMLD4_000222 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L06 compound treatment -0.056 -0.045361 -0.1417 0.05 0.064904 0.2174 0.118 0.11455 0.409 0.2799 0.5778 3615197 CMLD4_000223 COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N6CCCC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L07 compound treatment 0.235 0.24564 0.7671 0.333 0.3479 1.1656 0.438 0.43455 1.5516 2.0116 0.964 3615201 CMLD4_000224 CCOC(=O)C1=C(C)N(Cc2ccc(cc2)C(=O)O)C(=O)NC1c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L08 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.1713 0.4932 3615203 CMLD4_000225 O=C(N[C@H]([C@@H]1C[C@H]1C(=O)NCc2ccccc2)c3ccccc3)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L09 compound treatment 0.176 0.18664 0.5829 0.125 0.1399 0.4687 0.188 0.18455 0.6589 0.9876 0.9907 3615205 CMLD4_000226 COc1cccc(c1)C2NC(=O)N(CCCC(=O)O)C(=C2C(=O)OCc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L10 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.6886 0.8792 3615207 CMLD4_000227 COCCNC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L11 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.176 -0.17945 -0.6407 -0.2001 -0.2888 3615209 CMLD4_000228 CCOC(=O)C1=C(C)N(CCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L12 compound treatment 0.2 0.21064 0.6578 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.4114 0.5802 3615210 CMLD4_000229 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L13 compound treatment 0.294 0.30464 0.9514 0.294 0.3089 1.0349 0.188 0.18455 0.6589 1.5272 0.9837 3615214 CMLD4_000230 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Cl)cc2Cl)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L14 compound treatment 0.067 0.077639 0.2425 0.4 0.4149 1.3901 -0.125 -0.12845 -0.4586 0.6777 0.4568 3615217 CMLD4_000231 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L15 compound treatment 0.222 0.23264 0.7265 0.632 0.6469 2.1673 0.5 0.49655 1.773 2.6944 0.9314 3615218 CMLD4_000232 CCOC(=O)C1=C(C)N(CCCC(=O)N(Cc2ccc3OCOc3c2)C(C(=O)NC(C)(C)C)c4ccc5OCOc5c4)C(=O)NC1c6ccc(Br)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L16 compound treatment -0.118 -0.10736 -0.3353 -0.222 -0.2071 -0.6938 -0.059 -0.06245 -0.223 -0.7229 -0.9011 3615220 CMLD4_000233 O=C(NCc1ccccn1)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L17 compound treatment 0.222 0.23264 0.7265 0.444 0.4589 1.5375 0.313 0.30955 1.1053 1.9452 0.9591 3615222 CMLD4_000234 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L18 compound treatment 0.059 0.069639 0.2175 0.045 0.059904 0.2007 -0.176 -0.17945 -0.6407 -0.1285 -0.1821 3615224 CMLD4_000235 CNC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L19 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.5133 0.9497 3615226 CMLD4_000236 CCCCN1C(=C(C(NC1=O)c2cccc(c2)[N+](=O)[O-])C(=O)OCC)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L20 compound treatment 0.353 0.36364 1.1356 0.176 0.1909 0.6396 0.063 0.05955 0.2126 1.1477 0.8691 3615228 CMLD4_000237 O=C(NCC1CC1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L21 compound treatment -0.056 -0.045361 -0.1417 0.176 0.1909 0.6396 0.188 0.18455 0.6589 0.6679 0.7188 3615230 CMLD4_000238 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L22 compound treatment 0.188 0.19864 0.6203 0.313 0.3279 1.0986 0.375 0.37155 1.3266 1.7583 0.9605 3615232 CMLD4_000239 FCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L23 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 L24 mock treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.3218 -0.982 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M01 mock treatment -0.143 -0.13236 -0.4134 -0.167 -0.1521 -0.5096 -0.214 -0.21745 -0.7764 -0.9811 -0.9652 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M02 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M03 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.385 0.38155 1.3623 1.435 0.8271 3615236 CMLD4_000240 CCCCC#Cc1ccccc1NC(=S)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M04 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.0616 -0.1287 3615237 CMLD4_000241 C[C@]1(C[C@H]1CCO)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M05 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.5311 0.745 3615242 CMLD4_000242 Cc1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)[Si](C)(C)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M06 compound treatment -0.187 -0.17636 -0.5508 -0.133 -0.1181 -0.3957 0.188 0.18455 0.6589 -0.166 -0.1755 3615244 CMLD4_000243 COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M07 compound treatment 0.25 0.26064 0.8139 0.429 0.4439 1.4872 0.133 0.12955 0.4626 1.5956 0.908 3615247 CMLD4_000244 CN(C)c1ccc2nc-3c(Cn4c3cccc4=O)c(c2c1)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M08 compound treatment 0.4 0.41064 1.2824 -0.007 0.0079045 0.0265 0.214 0.21055 0.7518 1.1897 0.8002 3615249 CMLD4_000245 C/C(=C\[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3)/CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M09 compound treatment 0.333 0.34364 1.0731 0.357 0.3719 1.246 0.538 0.53455 1.9086 2.4409 0.9689 3615253 CMLD4_000246 S=C(Nc1ccccc1)Nc2ccccc2C#Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M10 compound treatment -0.286 -0.27536 -0.8599 -0.187 -0.1721 -0.5766 0.313 0.30955 1.1053 -0.1912 -0.1263 3615255 CMLD4_000247 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M11 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.0649 0.2379 3615256 CMLD4_000248 Cc1c2CCOc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M12 compound treatment -0.067 -0.056361 -0.176 0.25 0.2649 0.8875 0.125 0.12155 0.434 0.6614 0.659 3615258 CMLD4_000249 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc(Cl)c2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M13 compound treatment -0.077 -0.066361 -0.2072 0.083 0.097904 0.328 0.0 -0.0034497 -0.0123 0.0626 0.1613 3615260 CMLD4_000250 CCc1c2COCc2nc3ccc(OC)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M14 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.3468 0.482 1003776 CMLD4_000251 CCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M15 compound treatment 0.125 0.13564 0.4236 0.357 0.3719 1.246 0.071 0.06755 0.2412 1.1032 0.8245 1037061 CMLD4_000252 OC1c2ccccc2-c3nc4ccccc4cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M16 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.0889 -0.2071 3615263 CMLD4_000253 COC(=O)[C@@H]1C[C@]2(OC(=O)c3ccccc3)C=CC(=O)C[C@@H]2N1C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M17 compound treatment 0.467 0.47764 1.4916 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 1.2968 0.7732 3615267 CMLD4_000254 CSCC(=O)NS(=O)(=O)c1ccc(C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M18 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.059 -0.06245 -0.223 -0.4588 -0.9419 3615269 CMLD4_000255 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M19 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.143 0.13955 0.4983 1.1287 0.9323 3615271 CMLD4_000256 COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]2C[C@@H]2[C@H](NC(=O)OCc3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 3615274 CMLD4_000257 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccs2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M21 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.286 0.28255 1.0089 1.1119 0.8353 3615276 CMLD4_000258 CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M22 compound treatment 0.214 0.22464 0.7015 0.211 0.2259 0.7568 0.091 0.08755 0.3126 1.0225 0.9482 3615277 CMLD4_000259 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(Cl)cc2Cl)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M23 mock treatment -0.053 -0.042361 -0.1323 0.059 0.073904 0.2476 -0.2 -0.20345 -0.7264 -0.3528 -0.453 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 M24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N01 mock treatment -0.312 -0.30136 -0.9411 -0.214 -0.1991 -0.667 0.067 0.06355 0.2269 -0.7975 -0.6783 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N02 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.3164 0.8597 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N03 compound treatment 0.188 0.19864 0.6203 0.4 0.4149 1.3901 0.4 0.39655 1.4159 1.9782 0.9515 3615279 CMLD4_000260 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N04 compound treatment 0.533 0.54364 1.6977 0.429 0.4439 1.4872 0.231 0.22755 0.8125 2.3079 0.9621 3615281 CMLD4_000261 O=C(NCC#CCOCc1ccccc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N05 compound treatment 1.0 1.0106 3.1561 1.385 1.3999 3.9628 0.786 0.78255 2.7941 5.7233 0.9892 3615282 CMLD4_000262 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(OC)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N06 compound treatment -0.312 -0.30136 -0.9411 0.5 0.5149 1.7251 0.5 0.49655 1.773 1.4762 0.5578 1965352 CMLD4_000263 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N07 compound treatment 0.429 0.43964 1.3729 0.571 0.5859 1.963 0.333 0.32955 1.1767 2.6053 0.9762 3615284 CMLD4_000264 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccccc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N08 compound treatment 0.286 0.29664 0.9264 0.4 0.4149 1.3901 0.429 0.42555 1.5194 2.2146 0.9807 3615287 CMLD4_000265 O=C(N[C@H]([C@@H]1C[C@H]1C(=O)NCc2ccccn2)c3ccccc3)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N09 compound treatment 0.467 0.47764 1.4916 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.738 0.9456 3615291 CMLD4_000266 CC1=C(C(NC(=O)N1CCCC(=O)O)c2ccc(cc2)[N+](=O)[O-])C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N10 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 3615293 CMLD4_000267 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N11 compound treatment 0.2 0.21064 0.6578 0.235 0.2499 0.8373 0.133 0.12955 0.4626 1.1302 0.9736 3615296 CMLD4_000268 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc3ccccc3c2)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N12 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.125 0.12155 0.434 0.4204 0.8284 3615298 CMLD4_000269 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCC4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N13 compound treatment 0.267 0.27764 0.867 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 0.3921 0.3932 3615302 CMLD4_000270 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2cccc(c2)[N+](=O)[O-])C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N14 compound treatment -0.062 -0.051361 -0.1604 0.214 0.2289 0.7669 -0.071 -0.07445 -0.2658 0.1967 0.2377 3615304 CMLD4_000271 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N15 compound treatment 0.118 0.12864 0.4017 -0.533 -0.5181 -1.7358 0.0 -0.0034497 -0.0123 -0.7773 -0.4363 3615305 CMLD4_000272 CCOC(=O)C1=C(C)N(CCCC(=O)N(Cc2ccc3OCOc3c2)C(C(=O)NC(C)(C)C)c4ccc5OCOc5c4)C(=O)NC1c6ccc(cc6)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N16 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.154 0.15055 0.5375 0.9956 0.9948 3615307 CMLD4_000273 Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N17 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 0.0435 0.1065 3615310 CMLD4_000274 CCOC(=O)c1cn(Cc2ccccc2)c(C(=O)OC(C)(C)C)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N18 compound treatment -0.187 -0.17636 -0.5508 0.286 0.3009 1.0081 0.214 0.21055 0.7518 0.6981 0.5085 3615311 CMLD4_000275 O=C(Nc1ccc2ccccc2c1)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N19 compound treatment 0.357 0.36764 1.1481 0.286 0.3009 1.0081 0.333 0.32955 1.1767 1.9242 0.9978 3615313 CMLD4_000276 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OC(=O)c3ccc(I)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N20 compound treatment 0.5 0.51064 1.5947 0.533 0.5479 1.8356 0.6 0.59655 2.13 3.2103 0.9931 3615315 CMLD4_000277 Cc1cc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N21 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.0577 0.1925 3615317 CMLD4_000278 NCCn1c(cc(C(=O)O)c1c2ccccc2F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N22 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.357 0.35355 1.2624 1.33 0.8231 3615319 CMLD4_000279 COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N23 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1125 -0.2058 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 N24 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.133 0.12955 0.4626 -0.0221 -0.0306 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O01 mock treatment -0.143 -0.13236 -0.4134 -0.187 -0.1721 -0.5766 -0.214 -0.21745 -0.7764 -1.0198 -0.9696 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O02 mock treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 -0.2 -0.20345 -0.7264 0.0958 0.0995 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O03 compound treatment 0.5 0.51064 1.5947 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.8146 0.5052 3615322 CMLD4_000280 CCc1cccc2nc-3c(Cn4c3cccc4=O)c(c12)[Si](CC)(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O04 compound treatment -0.158 -0.14736 -0.4602 0.053 0.067904 0.2275 0.188 0.18455 0.6589 0.2461 0.2946 3615323 CMLD4_000281 CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O05 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.6299 0.7864 3615327 CMLD4_000282 CC(C)(C)[Si](C)(C)c1c2Cn3c(cccc3=O)-c2nc4ccc(O)cc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O06 compound treatment 0.471 0.48164 1.5041 0.235 0.2499 0.8373 0.333 0.32955 1.1767 2.0311 0.9741 3615329 CMLD4_000283 CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O07 compound treatment -0.125 -0.11436 -0.3571 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.6843 -0.946 3615332 CMLD4_000284 CCc1c2CC(C)Oc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O08 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.067 -0.07045 -0.2515 -0.2055 -0.712 3615334 CMLD4_000285 CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)CNC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O09 compound treatment 0.067 0.077639 0.2425 0.533 0.5479 1.8356 0.5 0.49655 1.773 2.2234 0.8673 3615338 CMLD4_000286 c1ccc(cc1)c2c3c4ccccc4[nH]c3nc5ccccc25 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O10 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.3236 0.447 3615340 CMLD4_000287 COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O11 compound treatment -0.444 -0.43336 -1.3533 -0.556 -0.5411 -1.8128 -0.267 -0.27045 -0.9657 -2.3855 -0.9698 3615342 CMLD4_000288 C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O12 compound treatment 0.188 0.19864 0.6203 -0.176 -0.1611 -0.5397 0.176 0.17255 0.6161 0.4022 0.3915 3615344 CMLD4_000289 CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)NC1c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O13 compound treatment 0.222 0.23264 0.7265 1.267 1.2819 3.809 0.188 0.18455 0.6589 2.999 0.7625 3615346 CMLD4_000290 CCc1c2COCc2nc3cccc(SC)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O14 compound treatment 0.5 0.51064 1.5947 0.688 0.7029 2.3549 0.467 0.46355 1.6551 3.2359 0.9834 3615347 CMLD4_000291 CCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c3ccc(C#N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O15 compound treatment 0.438 0.44864 1.4011 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 0.5945 0.4166 1067287 CMLD4_000292 C1c2ccccc2-c3nc4ccccc4cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O16 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.333 0.32955 1.1767 0.8337 0.6962 3615350 CMLD4_000293 COC(=O)[C@@H]1C=C2CCC(=O)C[C@H]2N1C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O17 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.2509 0.4367 3615354 CMLD4_000294 CCCC/C=C/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O18 compound treatment 0.353 0.36364 1.1356 -0.167 -0.1521 -0.5096 0.188 0.18455 0.6589 0.7419 0.5268 3615358 CMLD4_000295 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2cccc(OC)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O19 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.3557 0.3795 3615361 CMLD4_000296 CN(C)C(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@]3(C)C[C@H]3[C@H](NC(=O)OCc4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O20 compound treatment 0.059 0.069639 0.2175 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 0.3313 0.4081 3615364 CMLD4_000297 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2OS(=O)(=O)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O21 compound treatment 0.125 0.13564 0.4236 0.533 0.5479 1.8356 0.4 0.39655 1.4159 2.1218 0.9004 3615366 CMLD4_000298 CC/C(=C\C1CCCCC1)/C(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O22 compound treatment -0.214 -0.20336 -0.6351 -0.067 -0.052096 -0.1745 -0.2 -0.20345 -0.7264 -0.8868 -0.9044 3615369 CMLD4_000299 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Cl)cc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O23 mock treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 0.0561 0.1204 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 O24 mock treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.1873 -0.5396 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P01 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2844 0.8966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P02 mock treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.5314 0.7666 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P03 compound treatment -0.105 -0.094361 -0.2947 0.95 0.9649 3.2327 0.222 0.21855 0.7803 2.1468 0.643 3615371 CMLD4_000300 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P04 compound treatment 0.087 0.097639 0.3049 -0.2 -0.1851 -0.6201 0.056 0.05255 0.1876 -0.0737 -0.1029 3615373 CMLD4_000301 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P05 compound treatment -0.105 -0.094361 -0.2947 -0.053 -0.038096 -0.1276 0.25 0.24655 0.8803 0.2644 0.2822 3615374 CMLD4_000302 COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc3OCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P06 compound treatment -0.111 -0.10036 -0.3134 -0.15 -0.1351 -0.4526 0.0 -0.0034497 -0.0123 -0.4494 -0.8161 3615376 CMLD4_000303 COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCn7cc(nc7C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P07 compound treatment 0.353 0.36364 1.1356 -0.15 -0.1351 -0.4526 0.235 0.23155 0.8268 0.8717 0.5906 3615379 CMLD4_000304 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc3ccccc23)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P08 compound treatment 0.294 0.30464 0.9514 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.3427 0.3386 3615381 CMLD4_000305 OC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P09 compound treatment 0.353 0.36364 1.1356 0.5 0.5149 1.7251 0.313 0.30955 1.1053 2.2897 0.9775 3615385 CMLD4_000306 COc1ccc(cc1)C2NC(=O)N(CCCC(=O)O)C(=C2C(=O)OCc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P10 compound treatment 0.176 0.18664 0.5829 0.25 0.2649 0.8875 0.063 0.05955 0.2126 0.9717 0.8973 3615387 CMLD4_000307 CNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P11 compound treatment 0.133 0.14364 0.4486 -0.187 -0.1721 -0.5766 -0.118 -0.12145 -0.4336 -0.3243 -0.3817 3615389 CMLD4_000308 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(Br)cc2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P12 compound treatment 0.067 0.077639 0.2425 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.5219 0.9546 3615392 CMLD4_000309 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P13 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.5279 -0.9866 3615395 CMLD4_000310 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C(F)(F)F)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P14 compound treatment 0.2 0.21064 0.6578 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.6297 0.7927 3615397 CMLD4_000311 C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P15 compound treatment -0.059 -0.048361 -0.151 -0.235 -0.2201 -0.7374 -0.471 -0.47445 -1.694 -1.491 -0.8043 3615399 CMLD4_000312 COC(=O)c1cc(c2ccccc2)n(CCN)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P16 mock treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 0.375 0.37155 1.3266 0.4 0.2693 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P17 compound treatment -0.091 -0.080361 -0.251 0.1 0.1149 0.385 0.063 0.05955 0.2126 0.2001 0.3952 3615400 CMLD4_000313 CC1=C(C(NC(=O)N1CCCC(=O)O)c2cccc(c2)[N+](=O)[O-])C(=O)OCC(Br)(Br)Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P18 compound treatment -0.105 -0.094361 -0.2947 0.211 0.2259 0.7568 0.235 0.23155 0.8268 0.7442 0.6421 3615403 CMLD4_000314 CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P19 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 -0.059 -0.06245 -0.223 0.4725 0.4574 3615404 CMLD4_000315 CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c2ccc(cc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P20 compound treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 0.375 0.37155 1.3266 0.7056 0.5104 3615405 CMLD4_000316 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCF 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P21 compound treatment -0.059 -0.048361 -0.151 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.3217 0.5744 3615409 CMLD4_000317 CC(C)(C)NC(=O)C(N(CCN1CCOCC1)C(=O)CCCNC(=O)c2ccccc2)c3ccc(I)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P22 compound treatment 0.059 0.069639 0.2175 0.313 0.3279 1.0986 0.25 0.24655 0.8803 1.2681 0.8902 3615411 CMLD4_000318 Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)c(F)c1F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P23 mock treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.118 0.11455 0.409 0.1806 0.2998 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2288 P24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A01 mock treatment -0.214 -0.20336 -0.6351 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.6397 -0.7762 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A02 mock treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4294 0.9968 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A03 compound treatment 0.059 0.069639 0.2175 0.429 0.4439 1.4872 0.4 0.39655 1.4159 1.8017 0.8725 3615415 CMLD4_000319 O=C(NCc1nc2ccccc2[nH]1)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A04 compound treatment 0.133 0.14364 0.4486 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.2796 -0.3302 3615419 CMLD4_000320 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCN3CCOCC3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A05 compound treatment 0.188 0.19864 0.6203 -0.022 -0.0070955 -0.0238 0.071 0.06755 0.2412 0.4837 0.7262 3615423 CMLD4_000321 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A06 compound treatment 0.133 0.14364 0.4486 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.1062 -0.1387 3615427 CMLD4_000322 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccccc3)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A07 compound treatment -0.062 -0.051361 -0.1604 0.538 0.5529 1.8524 0.133 0.12955 0.4626 1.2439 0.6492 3615430 CMLD4_000323 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A08 compound treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 0.071 0.06755 0.2412 -0.2943 -0.5046 3615433 CMLD4_000324 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccc(OC)cc34)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A09 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.357 0.35355 1.2624 1.828 0.9663 3615437 CMLD4_000325 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A10 compound treatment 0.143 0.15364 0.4798 0.063 0.077904 0.261 -0.333 -0.33645 -1.2013 -0.2659 -0.2015 3615439 CMLD4_000326 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(F)cc(F)c3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A11 compound treatment 0.133 0.14364 0.4486 0.294 0.3089 1.0349 0.2 0.19655 0.7018 1.2617 0.9497 3615442 CMLD4_000327 COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A12 compound treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.4351 0.6064 3615445 CMLD4_000328 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(O)c3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A13 compound treatment 0.267 0.27764 0.867 0.615 0.6299 2.1104 0.143 0.13955 0.4983 2.0067 0.8593 3615448 CMLD4_000329 COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A14 compound treatment 0.333 0.34364 1.0731 0.357 0.3719 1.246 0.067 0.06355 0.2269 1.47 0.8855 3615452 CMLD4_000330 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccncc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3615456 CMLD4_000331 CC(Cc1ccccc1)C(=O)N2CCN(C)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A16 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 -0.067 -0.07045 -0.2515 0.4375 0.5192 3615458 CMLD4_000332 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)/c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A17 compound treatment 0.267 0.27764 0.867 -0.068 -0.053096 -0.1779 0.0 -0.0034497 -0.0123 0.3908 0.4415 3615462 CMLD4_000333 CC(Cc1ccccc1)C(=O)NCc2cc(C)n(C)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A18 compound treatment 0.4 0.41064 1.2824 0.357 0.3719 1.246 0.143 0.13955 0.4983 1.7474 0.9414 3615463 CMLD4_000334 CCCCCCN(C(C(=O)NCCCC)c1cccc(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A19 compound treatment 0.267 0.27764 0.867 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 0.0993 0.099 3615465 CMLD4_000335 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccc(cc3)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A20 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3615469 CMLD4_000336 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C(C)(C)C)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A21 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.214 0.21055 0.7518 0.7131 0.7032 3615472 CMLD4_000337 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nn(nc3C)c4ccccc4)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A22 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0153 0.0422 3615476 CMLD4_000338 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)C(C)(C)C)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A23 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 A24 mock treatment -0.143 -0.13236 -0.4134 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.4589 -0.9227 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B01 mock treatment 0.067 0.077639 0.2425 -0.214 -0.1991 -0.667 -0.187 -0.19045 -0.68 -0.6377 -0.6488 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B02 mock treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.1824 -0.2772 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B03 compound treatment 0.111 0.12164 0.3799 0.375 0.3899 1.3063 0.125 0.12155 0.434 1.2241 0.8572 3615478 CMLD4_000339 CCCCNC(=O)C(N(Cc1ccccc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B04 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.4278 0.5934 3615481 CMLD4_000340 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B05 compound treatment 0.313 0.32364 1.0107 0.438 0.4529 1.5174 0.133 0.12955 0.4626 1.7266 0.918 3615485 CMLD4_000341 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)C4CCCCC4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B06 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 -0.214 -0.21745 -0.7764 -0.8829 -0.9375 3615486 CMLD4_000342 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCCN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B07 compound treatment -0.143 -0.13236 -0.4134 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.0597 0.0889 3615488 CMLD4_000343 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B08 compound treatment 0.214 0.22464 0.7015 0.857 0.8719 2.9211 0.429 0.42555 1.5194 2.9688 0.8818 3615489 CMLD4_000344 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCC4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B09 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.214 0.21055 0.7518 1.0999 0.9864 3615493 CMLD4_000345 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B10 compound treatment 0.067 0.077639 0.2425 0.357 0.3719 1.246 0.143 0.13955 0.4983 1.147 0.8411 3615495 CMLD4_000346 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCCc3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B11 compound treatment 0.2 0.21064 0.6578 0.333 0.3479 1.1656 0.267 0.26355 0.941 1.596 0.9755 3615498 CMLD4_000347 CC(=O)N1CC=CC1(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B12 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3615500 CMLD4_000348 COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B13 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.6922 0.9809 3615504 CMLD4_000349 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B14 compound treatment 0.063 0.073639 0.23 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.1221 -0.2507 3615505 CMLD4_000350 COC(=O)CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B15 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 3615507 CMLD4_000351 COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B16 compound treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 -0.143 -0.14645 -0.5229 -0.3903 -0.5583 3615512 CMLD4_000352 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)S(=O)(=O)C)/C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B17 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 0.4 0.39655 1.4159 0.8756 0.6044 3615515 CMLD4_000353 COC(=O)CNC(=O)C1(C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B18 mock treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 0.1714 0.2634 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B19 compound treatment 0.357 0.36764 1.1481 0.333 0.3479 1.1656 0.091 0.08755 0.3126 1.5163 0.9103 3615517 CMLD4_000354 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCc4cc(F)cc(c4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B20 mock treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.5861 0.9478 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B21 compound treatment 0.538 0.54864 1.7133 0.267 0.2819 0.9445 0.429 0.42555 1.5194 2.4117 0.9736 3615521 CMLD4_000355 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B22 mock treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.1532 0.3448 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B23 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1778 0.3775 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 B24 mock treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.4253 0.6371 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C01 mock treatment 0.111 0.12164 0.3799 0.071 0.085904 0.2878 0.294 0.29055 1.0374 0.9844 0.8623 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C02 mock treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.1746 -0.378 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C03 compound treatment -0.529 -0.51836 -1.6188 -0.444 -0.4291 -1.4376 -0.125 -0.12845 -0.4586 -2.0294 -0.917 3615523 CMLD4_000356 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](N)c2ccccc2)C(=O)Nc3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C04 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 0.333 0.32955 1.1767 0.1742 0.1302 3615526 CMLD4_000357 CNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C05 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.5081 0.804 3615529 CMLD4_000358 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cc(C)on2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C06 compound treatment 0.235 0.24564 0.7671 -0.167 -0.1521 -0.5096 -0.062 -0.06545 -0.2337 0.0138 0.0145 3615533 CMLD4_000359 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCC3CC3)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C07 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.105 0.10155 0.3626 0.4851 0.9787 3615535 CMLD4_000360 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cnccn2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C08 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.267 0.26355 0.941 0.2296 0.2079 3615539 CMLD4_000361 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCO)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C09 compound treatment 0.625 0.63564 1.985 0.467 0.4819 1.6145 0.467 0.46355 1.6551 3.0338 0.9955 3615542 CMLD4_000362 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cnccn2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 3615543 CMLD4_000363 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)on3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C11 compound treatment 0.294 0.30464 0.9514 0.167 0.1819 0.6094 0.188 0.18455 0.6589 1.2816 0.9798 3615547 CMLD4_000364 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 0.0868 0.1502 3615552 CMLD4_000365 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)/c5cccnc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C13 compound treatment -0.154 -0.14336 -0.4477 0.0 0.014904 0.0499 -0.286 -0.28945 -1.0335 -0.8263 -0.733 3615555 CMLD4_000366 C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C14 compound treatment 0.533 0.54364 1.6977 0.471 0.4859 1.6279 0.313 0.30955 1.1053 2.5582 0.9844 3615559 CMLD4_000367 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccccc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C15 compound treatment 0.111 0.12164 0.3799 0.222 0.2369 0.7937 -0.118 -0.12145 -0.4336 0.4272 0.4355 3615563 CMLD4_000368 CC(Cc1ccccc1)C(=O)N(C)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C16 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3657 -0.6658 3615565 CMLD4_000369 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3cccnc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C17 compound treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2614 0.7927 3615568 CMLD4_000370 CC(Cc1ccccc1)C(=O)NCc2nn(nc2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C18 compound treatment 0.294 0.30464 0.9514 0.059 0.073904 0.2476 0.188 0.18455 0.6589 1.0727 0.9064 3615570 CMLD4_000371 CCCCCCN(C(C)C(=O)NCCCC)C(=O)CCCCCN1C(=C(C(NC1=O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C19 compound treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.188 0.18455 0.6589 1.1075 0.9732 3615571 CMLD4_000372 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C20 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.2268 -0.7365 3615573 CMLD4_000373 CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2CC2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C21 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 0.214 0.21055 0.7518 1.4651 0.9643 3615575 CMLD4_000374 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4s3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C22 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0226 0.0607 3615579 CMLD4_000375 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3cccc(c3)[N+](=O)[O-])C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C23 mock treatment -0.222 -0.21136 -0.6601 -0.25 -0.2351 -0.7876 -0.111 -0.11445 -0.4086 -1.0718 -0.9691 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 C24 mock treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.2691 0.6026 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D01 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.118 0.11455 0.409 0.406 0.8349 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D02 mock treatment 0.0 0.010639 0.0332 -0.375 -0.3601 -1.2064 0.0 -0.0034497 -0.0123 -0.6845 -0.5671 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D03 compound treatment 0.706 0.71664 2.238 0.765 0.7799 2.6129 0.294 0.29055 1.0374 3.3996 0.9461 3615581 CMLD4_000376 CCCCNC(=O)C(N(CCc1ccccc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D04 compound treatment 0.75 0.76064 2.3754 0.125 0.1399 0.4687 -0.176 -0.17945 -0.6407 1.2721 0.5079 3615583 CMLD4_000377 COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D05 compound treatment 0.056 0.066639 0.2081 0.105 0.1199 0.4017 0.176 0.17255 0.6161 0.7078 0.926 3615587 CMLD4_000378 CC(C)CC1(C=CCN1C(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D06 compound treatment 0.1 0.11064 0.3455 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 0.6293 0.7563 3615590 CMLD4_000379 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCC4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D07 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.133 0.12955 0.4626 -0.0455 -0.0605 3615591 CMLD4_000380 CNC(=O)C1(CC(C)C)C=CCN1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D08 compound treatment 0.353 0.36364 1.1356 -0.105 -0.090096 -0.3018 0.059 0.05555 0.1983 0.5959 0.5 3615593 CMLD4_000381 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D09 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3709 0.8465 3615596 CMLD4_000382 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D10 compound treatment -0.118 -0.10736 -0.3353 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.1918 0.253 3615598 CMLD4_000383 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D11 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4122 0.8349 3615601 CMLD4_000384 COCCNC(=O)C1(C)C=CCN1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D12 compound treatment -0.375 -0.36436 -1.1379 -0.278 -0.2631 -0.8814 -0.353 -0.35645 -1.2727 -1.9007 -0.9892 3615603 CMLD4_000385 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCc3ccc(cc3)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D13 compound treatment -0.059 -0.048361 -0.151 0.056 0.070904 0.2376 0.059 0.05555 0.1983 0.1645 0.4776 3615607 CMLD4_000386 COC(=O)N1CC=CC1(C)C(=O)NCc2cc(F)cc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D14 compound treatment -0.437 -0.42636 -1.3315 -0.25 -0.2351 -0.7876 0.125 0.12155 0.434 -0.9729 -0.6055 3615609 CMLD4_000387 COC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccc(cc3)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D15 compound treatment 0.294 0.30464 0.9514 0.056 0.070904 0.2376 -0.176 -0.17945 -0.6407 0.3165 0.2702 3615611 CMLD4_000388 COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D16 compound treatment -0.158 -0.14736 -0.4602 0.471 0.4859 1.6279 -0.056 -0.05945 -0.2123 0.5516 0.3235 3615615 CMLD4_000389 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccccc3)/C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D17 compound treatment 0.389 0.39964 1.248 0.1 0.1149 0.385 -0.062 -0.06545 -0.2337 0.8079 0.6089 3615617 CMLD4_000390 CN(C)c1ccc(CNC(=O)C2(C)C=CCN2C(=O)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D18 mock treatment -0.333 -0.32236 -1.0067 -0.056 -0.041096 -0.1377 -0.059 -0.06245 -0.223 -0.7894 -0.7589 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D19 compound treatment -0.1 -0.089361 -0.2791 0.235 0.2499 0.8373 0.188 0.18455 0.6589 0.7027 0.638 3615619 CMLD4_000391 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCCN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D20 mock treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.1738 -0.5366 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D21 compound treatment -0.222 -0.21136 -0.6601 0.176 0.1909 0.6396 0.188 0.18455 0.6589 0.3686 0.326 3615623 CMLD4_000392 COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D22 mock treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.176 0.17255 0.6161 0.7432 0.9436 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D23 mock treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1854 -0.8475 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 D24 mock treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.25 0.24655 0.8803 0.3416 0.3642 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E01 mock treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 -0.231 -0.23445 -0.8371 -0.6931 -0.7414 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E02 mock treatment 0.2 0.21064 0.6578 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 0.1442 0.1879 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E03 compound treatment 0.308 0.31864 0.9951 0.083 0.097904 0.328 0.0 -0.0034497 -0.0123 0.7568 0.7222 3615628 CMLD4_000393 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E04 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 0.214 0.21055 0.7518 1.0497 0.9197 3615630 CMLD4_000394 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCCN3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E05 compound treatment -0.214 -0.20336 -0.6351 -0.125 -0.1101 -0.3689 -0.2 -0.20345 -0.7264 -0.999 -0.9671 3615633 CMLD4_000395 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cnccn2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E06 compound treatment 0.133 0.14364 0.4486 -0.267 -0.2521 -0.8446 0.071 0.06755 0.2412 -0.0894 -0.0906 3615635 CMLD4_000396 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(O)c3)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E07 compound treatment -0.133 -0.12236 -0.3821 -0.286 -0.2711 -0.9082 -0.071 -0.07445 -0.2658 -0.8985 -0.8803 3615638 CMLD4_000397 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cc(C)nn2C)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E08 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.286 0.28255 1.0089 1.0279 0.8826 3615641 CMLD4_000398 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccc(OC)cc3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E09 compound treatment -0.5 -0.48936 -1.5282 -0.533 -0.5181 -1.7358 -0.643 -0.64645 -2.3082 -3.2171 -0.9846 3615645 CMLD4_000399 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cc(C)nn2C)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E10 compound treatment 0.154 0.16464 0.5141 0.143 0.1579 0.529 0.083 0.07955 0.284 0.7663 0.9693 3615647 CMLD4_000400 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nn(nc3C)c4ccccc4)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E11 compound treatment 0.2 0.21064 0.6578 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 0.3114 0.4008 3615651 CMLD4_000401 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E12 compound treatment 0.0 0.010639 0.0332 0.15 0.1649 0.5525 -0.067 -0.07045 -0.2515 0.1929 0.3173 3615655 CMLD4_000402 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)n(C)n3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E13 compound treatment 0.0 0.010639 0.0332 0.083 0.097904 0.328 0.154 0.15055 0.5375 0.5189 0.8229 3615658 CMLD4_000403 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E14 compound treatment 0.313 0.32364 1.0107 0.429 0.4439 1.4872 0.071 0.06755 0.2412 1.5814 0.8717 3615660 CMLD4_000404 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E15 compound treatment 0.385 0.39564 1.2355 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 1.2186 0.801 3615663 CMLD4_000405 CC(Cc1ccccc1)C(=O)NCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E16 compound treatment 10.933 10.944 6.2504 0.538 0.5529 1.8524 0.308 0.30455 1.0874 5.306 0.8028 3615666 CMLD4_000406 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4s3)/c5cccnc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E17 compound treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.6433 0.7963 3615670 CMLD4_000407 CC(Cc1ccccc1)C(=O)NCc2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E18 compound treatment 0.286 0.29664 0.9264 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.9977 0.8355 3615672 CMLD4_000408 CCCCCCN(C(C1CCCCC1)C(=O)NCCCC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E19 compound treatment 0.133 0.14364 0.4486 0.385 0.3999 1.3398 0.143 0.13955 0.4983 1.3202 0.8812 3615674 CMLD4_000409 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3cc(C)n(C)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E20 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.719 0.8449 3615678 CMLD4_000410 COC(=O)CCCCCN1C(=C(C(NC1=O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E21 compound treatment 0.071 0.081639 0.2549 0.067 0.081904 0.2744 0.286 0.28255 1.0089 0.8881 0.8252 3615679 CMLD4_000411 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cccnc3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E22 compound treatment 0.231 0.24164 0.7546 0.231 0.2459 0.8239 0.167 0.16355 0.584 1.2485 0.9904 3615683 CMLD4_000412 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccccc3)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E23 mock treatment 0.267 0.27764 0.867 -0.176 -0.1611 -0.5397 0.143 0.13955 0.4983 0.4767 0.4195 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 E24 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.6112 -0.7433 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F01 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.2506 -0.3265 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F02 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F03 compound treatment 0.188 0.19864 0.6203 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.3086 0.9838 3615684 CMLD4_000413 CCCCNC(=O)C(N(CCc1ccccn1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F04 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.3638 0.5949 3615687 CMLD4_000414 COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F05 compound treatment 0.333 0.34364 1.0731 0.133 0.1479 0.4955 0.071 0.06755 0.2412 1.0449 0.8662 3615690 CMLD4_000415 COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F06 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.6782 0.6954 3615692 CMLD4_000416 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F07 compound treatment 0.133 0.14364 0.4486 0.308 0.3229 1.0818 0.214 0.21055 0.7518 1.3176 0.9468 3615694 CMLD4_000417 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCCc2c[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F08 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0753 0.125 3615696 CMLD4_000418 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCCCNc4ncc(cc4Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F09 compound treatment 0.267 0.27764 0.867 0.4 0.4149 1.3901 0.357 0.35355 1.2624 2.032 0.9825 3615700 CMLD4_000419 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F10 compound treatment 0.125 0.13564 0.4236 0.267 0.2819 0.9445 0.357 0.35355 1.2624 1.5187 0.9303 3615701 CMLD4_000420 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F11 compound treatment 0.2 0.21064 0.6578 0.118 0.1329 0.4453 0.286 0.28255 1.0089 1.2193 0.9496 3615704 CMLD4_000421 CC(=O)N1CC=CC1(C)C(=O)NCc2cc(F)cc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F12 compound treatment 0.333 0.34364 1.0731 0.176 0.1909 0.6396 0.313 0.30955 1.1053 1.627 0.9754 3615706 CMLD4_000422 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F13 compound treatment -0.05 -0.039361 -0.1229 -0.062 -0.047096 -0.1578 -0.176 -0.17945 -0.6407 -0.532 -0.7926 3615709 CMLD4_000423 COC(=O)N1CC=CC1(C)C(=O)NCCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F14 compound treatment 0.267 0.27764 0.867 0.286 0.3009 1.0081 -0.067 -0.07045 -0.2515 0.9374 0.6927 3615712 CMLD4_000424 COC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F15 compound treatment 0.063 0.073639 0.23 -0.208 -0.1931 -0.6469 0.0 -0.0034497 -0.0123 -0.2478 -0.3609 3615713 CMLD4_000425 COC(=O)[C@]1(Cc2ccccc2)N[C@H](C)C=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F16 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.3796 0.426 3615717 CMLD4_000426 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F17 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.6012 0.7472 3615721 CMLD4_000427 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F18 mock treatment 0.529 0.53964 1.6852 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.9947 0.59 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F19 compound treatment 0.286 0.29664 0.9264 0.214 0.2289 0.7669 0.071 0.06755 0.2412 1.1169 0.9106 3615723 CMLD4_000428 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCC4CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F20 mock treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1998 -0.8442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F21 compound treatment 0.133 0.14364 0.4486 0.333 0.3479 1.1656 0.286 0.28255 1.0089 1.5144 0.9433 3615726 CMLD4_000429 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F22 mock treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5847 0.9281 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F23 mock treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 0.1698 0.2633 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 F24 mock treatment 0.133 0.14364 0.4486 0.375 0.3899 1.3063 0.2 0.19655 0.7018 1.4183 0.9155 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G01 mock treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 -0.133 -0.13645 -0.4872 -0.7409 -0.917 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G02 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.1777 0.3552 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G03 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5172 0.7562 3615730 CMLD4_000430 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cc(C)on2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G04 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0404 0.1475 3615732 CMLD4_000431 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCO)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G05 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 -0.071 -0.07445 -0.2658 0.4622 0.5141 3615736 CMLD4_000432 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cc(C)nn2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G06 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 0.067 0.06355 0.2269 1.1621 0.8674 3615739 CMLD4_000433 CNC(=O)[C@H](C)/C=C(\I)/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G07 compound treatment 0.571 0.58164 1.8164 0.429 0.4439 1.4872 0.091 0.08755 0.3126 2.0878 0.8816 3615744 CMLD4_000434 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cccnc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G08 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 0.2483 0.3061 3615747 CMLD4_000435 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G09 compound treatment 0.286 0.29664 0.9264 0.929 0.9439 3.1624 0.357 0.35355 1.2624 3.0895 0.8755 3615751 CMLD4_000436 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cccnc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G10 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.214 0.21055 0.7518 0.9791 0.9733 3615753 CMLD4_000437 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cccnc3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G11 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.6757 0.8386 3615756 CMLD4_000438 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)C)c2ccccc2)C(=O)Nc3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G12 compound treatment 0.111 0.12164 0.3799 0.368 0.3829 1.2828 0.25 0.24655 0.8803 1.4682 0.9168 3615759 CMLD4_000439 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCC3CC3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G13 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.574 0.7713 3615762 CMLD4_000440 COC(=O)C1CC1C(NC(=O)[C@@H]2CCCN2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G14 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 0.8339 0.7557 3615765 CMLD4_000441 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(F)cc(F)c3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G15 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.6588 0.7998 3615769 CMLD4_000442 CC(Cc1ccccc1)C(=O)NCCc2c[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G16 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 -0.062 -0.06545 -0.2337 0.5253 0.6056 3615771 CMLD4_000443 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cccnc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G17 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9265 0.9253 3615775 CMLD4_000444 CC(Cc1ccccc1)C(=O)N(C)Cc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G18 compound treatment -0.062 -0.051361 -0.1604 0.375 0.3899 1.3063 0.267 0.26355 0.941 1.2049 0.7447 3615777 CMLD4_000445 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccccc2c3ccccc3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G19 compound treatment 0.286 0.29664 0.9264 0.286 0.3009 1.0081 0.083 0.07955 0.284 1.2809 0.916 3615779 CMLD4_000446 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC3CCCCC3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G20 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.214 0.21055 0.7518 0.8293 0.9199 3615783 CMLD4_000447 COC(=O)CCCCCN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G21 compound treatment 0.143 0.15364 0.4798 0.071 0.085904 0.2878 0.357 0.35355 1.2624 1.172 0.8488 3615784 CMLD4_000448 CC(Cc1ccccc1)C(=O)NCC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G22 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.918 0.7975 3615786 CMLD4_000449 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(Cl)cc3)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G23 mock treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.042 0.1332 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 G24 mock treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.6215 0.7375 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H01 mock treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.077 -0.08045 -0.2872 0.0311 0.0736 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H02 mock treatment 0.067 0.077639 0.2425 -0.105 -0.090096 -0.3018 0.313 0.30955 1.1053 0.6038 0.5156 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H03 compound treatment 0.389 0.39964 1.248 0.105 0.1199 0.4017 0.188 0.18455 0.6589 1.3329 0.9084 3615788 CMLD4_000450 CCCCNC(=O)C(N(CCc1c[nH]c2ccccc12)C(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C)c7ccc(OCC(=O)OC)c(c7)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H04 compound treatment -0.158 -0.14736 -0.4602 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.6985 -0.8036 3615789 CMLD4_000451 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H05 compound treatment 0.188 0.19864 0.6203 -0.167 -0.1521 -0.5096 -0.062 -0.06545 -0.2337 -0.071 -0.0849 3615793 CMLD4_000452 COC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H06 compound treatment 0.294 0.30464 0.9514 0.471 0.4859 1.6279 0.063 0.05955 0.2126 1.6119 0.8495 3615794 CMLD4_000453 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCCCNc4ncc(cc4Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H07 compound treatment -0.059 -0.048361 -0.151 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.4059 -0.7241 3615796 CMLD4_000454 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCc2ccc(C)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H08 compound treatment 0.176 0.18664 0.5829 0.313 0.3279 1.0986 -0.125 -0.12845 -0.4586 0.706 0.5326 3615798 CMLD4_000455 COCCNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H09 compound treatment 0.313 0.32364 1.0107 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.534 0.9889 3615801 CMLD4_000456 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3615803 CMLD4_000457 COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H11 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.0781 0.1618 3615807 CMLD4_000458 CC(=O)N1CC=CC1(C)C(=O)NCC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H12 compound treatment 0.063 0.073639 0.23 -0.312 -0.2971 -0.9954 -0.062 -0.06545 -0.2337 -0.5768 -0.5504 3615809 CMLD4_000459 CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H13 compound treatment 0.143 0.15364 0.4798 0.214 0.2289 0.7669 -0.077 -0.08045 -0.2872 0.5539 0.5836 3615813 CMLD4_000460 COC(=O)N1CC=CC1(C)C(=O)NCC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H14 compound treatment 0.267 0.27764 0.867 0.053 0.067904 0.2275 0.067 0.06355 0.2269 0.7629 0.8251 3615815 CMLD4_000461 CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H15 compound treatment 0.167 0.17764 0.5547 -0.105 -0.090096 -0.3018 0.125 0.12155 0.434 0.3966 0.5175 3615817 CMLD4_000462 CC1(C=CCN1C(=O)c2ccccc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H16 compound treatment 1.333 1.3436 3.6208 0.167 0.1819 0.6094 0.071 0.06755 0.2412 2.5816 0.7016 3615818 CMLD4_000463 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H17 compound treatment 0.471 0.48164 1.5041 1.059 1.0739 3.4989 0.25 0.24655 0.8803 3.3968 0.869 3615823 CMLD4_000464 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H18 mock treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.4069 0.8206 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H19 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 3615825 CMLD4_000465 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H20 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 -0.0768 -0.1994 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H21 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 0.133 0.12955 0.4626 1.2982 0.9279 3615830 CMLD4_000466 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H22 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H23 mock treatment -0.059 -0.048361 -0.151 0.278 0.2929 0.9813 0.059 0.05555 0.1983 0.5939 0.5866 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 H24 mock treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.0626 -0.1415 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I01 mock treatment 0.071 0.081639 0.2549 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.6525 0.7065 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I02 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.3912 -0.7028 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I03 compound treatment 0.143 0.15364 0.4798 0.154 0.1689 0.5659 0.083 0.07955 0.284 0.7677 0.9664 3615834 CMLD4_000467 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cnccn2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I04 compound treatment -0.176 -0.16536 -0.5164 0.286 0.3009 1.0081 0.133 0.12955 0.4626 0.551 0.4503 3615836 CMLD4_000468 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccc(OC)cc3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I05 compound treatment 0.5 0.51064 1.5947 0.368 0.3829 1.2828 0.385 0.38155 1.3623 2.4479 0.9956 3615841 CMLD4_000469 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cccnc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I06 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.1857 0.4737 3615847 CMLD4_000470 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(C)o3)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I07 compound treatment 0.313 0.32364 1.0107 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.314 0.964 3615851 CMLD4_000471 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)Oc2ccc(F)cc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I08 compound treatment 0.4 0.41064 1.2824 0.308 0.3229 1.0818 0.357 0.35355 1.2624 2.0938 0.9972 3615856 CMLD4_000472 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4s3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I09 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.6194 0.7688 3615862 CMLD4_000473 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)Oc2ccc(F)cc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I10 compound treatment 0.077 0.087639 0.2737 0.154 0.1689 0.5659 0.25 0.24655 0.8803 0.993 0.918 3615864 CMLD4_000474 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)c4ccccc4)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I11 compound treatment 0.4 0.41064 1.2824 0.25 0.2649 0.8875 0.214 0.21055 0.7518 1.6868 0.9743 3615868 CMLD4_000475 C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I12 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.3047 0.5815 3615870 CMLD4_000476 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccccc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I13 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.385 0.38155 1.3623 0.9626 0.6941 3615875 CMLD4_000477 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 3615881 CMLD4_000478 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)on3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I15 compound treatment -0.071 -0.060361 -0.1885 0.154 0.1689 0.5659 -0.154 -0.15745 -0.5622 -0.1067 -0.1302 3615886 CMLD4_000479 CC(Cc1ccccc1)C(=O)N[C@@H](CO)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I16 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.108 -0.512 3615892 CMLD4_000480 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I17 compound treatment 0.333 0.34364 1.0731 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 1.0282 0.7956 3615898 CMLD4_000481 COc1ccc(CNC(=O)C(C)Cc2ccccc2)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I18 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.286 0.28255 1.0089 0.5105 0.4997 3615902 CMLD4_000482 CCCCNC(=O)C(N(CCC1=CCCCC1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C)c6ccc(OCC(=O)OC)c(c6)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I19 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.1943 0.3905 3615904 CMLD4_000483 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N3CCN(C)CC3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I20 compound treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 0.143 0.13955 0.4983 0.7544 0.9525 3615909 CMLD4_000484 COC(=O)CCCCCN1C(=C(C(CC2CC2)NC1=O)C(=O)OCc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I21 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 0.214 0.21055 0.7518 1.0701 0.9348 3615913 CMLD4_000485 CC(Cc1ccccc1)C(=O)NCc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I22 compound treatment 0.286 0.29664 0.9264 0.231 0.2459 0.8239 0.25 0.24655 0.8803 1.5187 0.9989 3615915 CMLD4_000486 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I23 mock treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.1799 0.4893 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 I24 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.133 -0.13645 -0.4872 -0.1191 -0.2176 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J01 mock treatment -0.05 -0.039361 -0.1229 0.885 0.8999 3.0149 0.0 -0.0034497 -0.0123 1.6626 0.551 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J02 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J03 compound treatment 0.375 0.38564 1.2043 0.773 0.7879 2.6397 0.333 0.32955 1.1767 2.8987 0.9258 3615919 CMLD4_000487 CCCCCCN(C(C(=O)NCCCC)c1ccc(O)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J04 compound treatment 0.2 0.21064 0.6578 -0.214 -0.1991 -0.667 0.143 0.13955 0.4983 0.2824 0.2661 3615921 CMLD4_000488 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J05 compound treatment 0.125 0.13564 0.4236 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.6802 0.7763 3615929 CMLD4_000489 COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J06 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 0.308 0.30455 1.0874 0.1944 0.1439 3615932 CMLD4_000490 COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J07 compound treatment 0.214 0.22464 0.7015 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.987 0.9251 3615938 CMLD4_000491 COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J08 compound treatment 0.2 0.21064 0.6578 0.176 0.1909 0.6396 0.429 0.42555 1.5194 1.6263 0.9162 3615940 CMLD4_000492 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCc3cc(F)cc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J09 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.214 0.21055 0.7518 1.2207 0.9766 3615946 CMLD4_000493 CNC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J10 compound treatment 0.071 0.081639 0.2549 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.3843 -0.4073 3615948 CMLD4_000494 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccc(cc3)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J11 compound treatment 0.733 0.74364 2.3223 0.467 0.4819 1.6145 0.533 0.52955 1.8908 3.3646 0.9889 3615953 CMLD4_000495 CC(=O)N1CC=CC1(C)C(=O)NCc2ccc(C)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J12 compound treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.3999 -0.5708 3615957 CMLD4_000496 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J13 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.056 -0.05945 -0.2123 -0.2999 -0.7167 3615962 CMLD4_000497 CNC(=O)C1(C)C=CCN1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J14 compound treatment 0.063 0.073639 0.23 0.308 0.3229 1.0818 0.133 0.12955 0.4626 1.0244 0.8545 3615964 CMLD4_000498 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3ccccc3)/C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J15 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.4045 0.5943 3615969 CMLD4_000499 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J16 compound treatment -0.067 -0.056361 -0.176 0.462 0.4769 1.5978 0.143 0.13955 0.4983 1.1085 0.6587 3615973 CMLD4_000500 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)CO)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J17 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.3445 0.5785 3615978 CMLD4_000501 CNC(=O)C1(C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J18 mock treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 -0.071 -0.07445 -0.2658 0.5483 0.5912 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J19 compound treatment 0.267 0.27764 0.867 0.429 0.4439 1.4872 0.333 0.32955 1.1767 2.0386 0.9776 3615981 CMLD4_000502 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)NCCCNc4ncc(cc4Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J20 mock treatment 0.067 0.077639 0.2425 0.111 0.1259 0.4218 -0.071 -0.07445 -0.2658 0.23 0.4149 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J21 compound treatment 0.467 0.47764 1.4916 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.5525 0.9019 3615989 CMLD4_000503 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J23 mock treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.7215 0.8371 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 J24 mock treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.7687 0.9994 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K01 mock treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.1318 -0.1666 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K02 mock treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.1774 0.3372 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K03 compound treatment 0.059 0.069639 0.2175 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.2481 -0.48 3615993 CMLD4_000504 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cc(C)nn2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K04 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.5344 0.7495 3615994 CMLD4_000505 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K05 compound treatment 0.063 0.073639 0.23 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 0.7986 0.6722 3615998 CMLD4_000506 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)Oc2ccc(F)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K06 compound treatment -0.059 -0.048361 -0.151 0.313 0.3279 1.0986 0.286 0.28255 1.0089 1.1295 0.7534 3616001 CMLD4_000507 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)n(C)n3)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K07 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.091 0.08755 0.3126 1.1055 0.927 3616006 CMLD4_000508 C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K08 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3044 -0.7793 3616010 CMLD4_000509 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N3CCN(C)CC3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K09 compound treatment 0.533 0.54364 1.6977 0.4 0.4149 1.3901 0.2 0.19655 0.7018 2.1879 0.9497 3616013 CMLD4_000510 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K10 compound treatment -0.133 -0.12236 -0.3821 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.4707 0.5006 3616016 CMLD4_000511 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K11 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.4217 0.9984 3616021 CMLD4_000512 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)C)c2ccccc2)C(=O)Nc3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K12 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 3616024 CMLD4_000513 CNC(=O)[C@H](C)/C=C(/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC)\c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K13 compound treatment 0.118 0.12864 0.4017 -0.187 -0.1721 -0.5766 0.125 0.12155 0.434 0.1496 0.1812 3616029 CMLD4_000514 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2ccncc2Cl)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K14 compound treatment 0.313 0.32364 1.0107 0.133 0.1479 0.4955 -0.071 -0.07445 -0.2658 0.7161 0.6192 3616034 CMLD4_000515 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)c4ccccc4)/c5cccnc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K15 compound treatment -0.353 -0.34236 -1.0692 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.074 0.0539 3616042 CMLD4_000516 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K16 compound treatment 0.188 0.19864 0.6203 0.235 0.2499 0.8373 0.063 0.05955 0.2126 0.9643 0.9067 3616048 CMLD4_000517 CCCCCCN(C(C(=O)NCCCC)c1ccccc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K17 compound treatment 0.471 0.48164 1.5041 0.2 0.2149 0.72 0.214 0.21055 0.7518 1.7181 0.9393 3616050 CMLD4_000518 COCCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K18 compound treatment 0.412 0.42264 1.3199 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 1.0514 0.7086 3616056 CMLD4_000519 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)O)c(c1)C(=O)O)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K19 compound treatment 0.333 0.34364 1.0731 0.4 0.4149 1.3901 0.0 -0.0034497 -0.0123 1.415 0.8058 3616058 CMLD4_000520 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3cccnc3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K20 compound treatment 0.4 0.41064 1.2824 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.9273 0.6687 3616062 CMLD4_000521 CCCCNC(=O)C(N(CCOC)C(=O)CCCCCN1C(=C(C(NC1=O)c2ccc(cc2)c3ccccc3)C(=O)OCc4ccccc4)C)c5ccc(OCC(=O)OC)c(c5)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K21 compound treatment 0.6 0.61064 1.907 0.6 0.6149 2.0601 0.571 0.56755 2.0265 3.4604 0.9995 3616065 CMLD4_000522 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCc3ccc(OC)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K22 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.333 0.32955 1.1767 1.3452 0.9366 3616070 CMLD4_000523 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc4ccccc4c3)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K23 mock treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1454 0.3335 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 K24 mock treatment 0.125 0.13564 0.4236 0.235 0.2499 0.8373 0.067 0.06355 0.2269 0.859 0.8898 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L01 mock treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.077 0.07355 0.2626 0.7073 0.8799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L02 mock treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.4263 -0.83 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L03 compound treatment 0.278 0.28864 0.9014 0.3 0.3149 1.055 0.188 0.18455 0.6589 1.51 0.983 3616072 CMLD4_000524 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)cc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L04 compound treatment -0.067 -0.056361 -0.176 -0.222 -0.2071 -0.6938 -0.071 -0.07445 -0.2658 -0.6557 -0.8587 3616077 CMLD4_000525 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L05 compound treatment 0.118 0.12864 0.4017 0.235 0.2499 0.8373 0.333 0.32955 1.1767 1.3947 0.9304 3616082 CMLD4_000526 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCc2cc(F)cc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L06 compound treatment -0.118 -0.10736 -0.3353 -0.045 -0.030096 -0.1008 0.125 0.12155 0.434 -0.0012 -0.0022 3616084 CMLD4_000527 COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L07 compound treatment 0.353 0.36364 1.1356 0.353 0.3679 1.2326 0.25 0.24655 0.8803 1.8755 0.9907 3616089 CMLD4_000528 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L08 compound treatment -0.125 -0.11436 -0.3571 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 -0.0704 -0.1618 3616091 CMLD4_000529 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L09 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5404 0.859 3616096 CMLD4_000530 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCc3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L10 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.0324 0.0866 3616098 CMLD4_000531 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L11 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.3855 0.814 3616102 CMLD4_000532 COC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L12 compound treatment 0.2 0.21064 0.6578 0.188 0.2029 0.6798 0.25 0.24655 0.8803 1.2805 0.991 3616103 CMLD4_000533 COC(=O)N1[C@H](C)C=C[C@]1(Cc2ccccc2)C(=O)NCCCNc3ncc(cc3Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L13 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.3237 0.5596 3616109 CMLD4_000534 COC(=O)N1CC=CC1(C)C(=O)NCc2ccc(C)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L14 compound treatment 0.313 0.32364 1.0107 0.438 0.4529 1.5174 0.2 0.19655 0.7018 1.8648 0.9545 3616111 CMLD4_000535 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L15 compound treatment 0.0 0.010639 0.0332 -0.474 -0.4591 -1.5381 -0.25 -0.25345 -0.905 -1.3913 -0.7795 3616118 CMLD4_000536 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L16 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.2627 -0.4362 3616124 CMLD4_000537 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L17 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 -0.176 -0.17945 -0.6407 -0.643 -0.8775 3616130 CMLD4_000538 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCc3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L18 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L19 compound treatment 0.118 0.12864 0.4017 0.278 0.2929 0.9813 0.267 0.26355 0.941 1.3418 0.9465 3616134 CMLD4_000539 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L20 mock treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.042 -0.04545 -0.1623 0.1826 0.3843 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L21 compound treatment 0.188 0.19864 0.6203 -0.033 -0.018096 -0.0606 0.133 0.12955 0.4626 0.5902 0.7604 3616137 CMLD4_000540 CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L22 mock treatment 0.188 0.19864 0.6203 -0.133 -0.1181 -0.3957 -0.187 -0.19045 -0.68 -0.2629 -0.2624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L23 mock treatment 0.188 0.19864 0.6203 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.1516 0.2135 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 L24 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.1855 0.3743 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M01 mock treatment 0.231 0.24164 0.7546 0.077 0.091904 0.3079 -0.077 -0.08045 -0.2872 0.4476 0.518 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M02 mock treatment -0.286 -0.27536 -0.8599 -0.077 -0.062096 -0.208 -0.133 -0.13645 -0.4872 -0.8979 -0.889 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M03 compound treatment 0.571 0.58164 1.8164 0.231 0.2459 0.8239 0.231 0.22755 0.8125 1.9934 0.9256 3616142 CMLD4_000541 COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M04 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 0.077 0.07355 0.2626 0.7673 0.8544 3616146 CMLD4_000542 CCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M05 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.308 0.30455 1.0874 1.0364 0.8149 3616155 CMLD4_000543 COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M06 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 3616159 CMLD4_000544 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccncc3)/I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M07 compound treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 -0.214 -0.21745 -0.7764 -0.0375 -0.0404 3616164 CMLD4_000545 C[C@H]([C@H]1C[C@]1(C)[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M08 compound treatment 0.286 0.29664 0.9264 0.154 0.1689 0.5659 0.077 0.07355 0.2626 1.0132 0.9072 3616170 CMLD4_000546 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC3CCCCC3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M09 compound treatment 0.067 0.077639 0.2425 0.286 0.3009 1.0081 0.214 0.21055 0.7518 1.1561 0.9027 3616175 CMLD4_000547 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M10 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.2304 0.4028 3616177 CMLD4_000548 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)/c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M11 compound treatment 0.286 0.29664 0.9264 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.6784 0.7048 3616183 CMLD4_000549 COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M12 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3616187 CMLD4_000550 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3nc4ccccc4n3C)/c5cccnc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M13 compound treatment -0.214 -0.20336 -0.6351 -0.333 -0.3181 -1.0657 0.077 0.07355 0.2626 -0.8303 -0.6548 3616193 CMLD4_000551 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2c(C)nn(C)c2Cl)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M14 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.071 0.06755 0.2412 0.6708 0.7289 3616197 CMLD4_000552 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC3CCCCC3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M15 compound treatment 0.643 0.65364 2.0412 0.385 0.3999 1.3398 0.308 0.30455 1.0874 2.5799 0.9652 3616201 CMLD4_000553 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(cc3)c4ccccc4)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M16 compound treatment 0.467 0.47764 1.4916 0.462 0.4769 1.5978 0.385 0.38155 1.3623 2.5702 0.9979 3616205 CMLD4_000554 CCCCCCN(C(C(=O)NCCCC)c1ccc(O)cc1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M17 compound treatment 0.357 0.36764 1.1481 0.385 0.3999 1.3398 0.308 0.30455 1.0874 2.0642 0.996 3616207 CMLD4_000555 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M18 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.5653 0.939 3616215 CMLD4_000556 CCCCNC(=O)C(N(CCN1CCOCC1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)[N+](=O)[O-])C(=O)OCc4ccccc4)C)c5ccc(cc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M19 compound treatment 0.133 0.14364 0.4486 0.385 0.3999 1.3398 0.286 0.28255 1.0089 1.615 0.9302 3616217 CMLD4_000557 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(F)cc(F)c3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M20 compound treatment 0.5 0.51064 1.5947 0.462 0.4769 1.5978 0.385 0.38155 1.3623 2.6297 0.9974 3616223 CMLD4_000558 CCCCCCN(C(C(=O)NCCCC)c1ccccn1)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M21 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.3169 0.8637 3616226 CMLD4_000559 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M22 compound treatment 0.143 0.15364 0.4798 0.154 0.1689 0.5659 -0.077 -0.08045 -0.2872 0.4379 0.5504 3616232 CMLD4_000560 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccccc3c4ccccc4)C(=O)OCc5ccccc5)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M23 mock treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.419 0.7593 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 M24 mock treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.355 -0.7299 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N01 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.0381 -0.0878 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N02 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.267 0.26355 0.941 0.454 0.4728 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N03 compound treatment -0.059 -0.048361 -0.151 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.4609 -0.9356 3616235 CMLD4_000561 CC1=C(C(NC(=O)N1CCCCCC(=O)O)c2ccc(cc2)C3CCCCC3)C(=O)OCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N04 compound treatment 0.438 0.44864 1.4011 0.429 0.4439 1.4872 0.143 0.13955 0.4983 1.9552 0.9297 3616238 CMLD4_000562 COCCNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N05 compound treatment -0.062 -0.051361 -0.1604 0.286 0.3009 1.0081 0.133 0.12955 0.4626 0.7565 0.675 3616240 CMLD4_000563 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N06 compound treatment 0.333 0.34364 1.0731 0.2 0.2149 0.72 0.214 0.21055 0.7518 1.4693 0.9828 3616243 CMLD4_000564 COC(=O)CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N07 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5641 0.7438 3616248 CMLD4_000565 COC(=O)C1(CC(C)C)C=CC[N+]1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N08 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.0432 0.1464 3616251 CMLD4_000566 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)C)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N09 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.214 0.21055 0.7518 0.9985 0.8269 3616256 CMLD4_000567 CC(C)CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N10 compound treatment 0.571 0.58164 1.8164 0.133 0.1479 0.4955 0.133 0.12955 0.4626 1.6018 0.8262 3616260 CMLD4_000568 CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N11 compound treatment 0.286 0.29664 0.9264 0.333 0.3479 1.1656 0.333 0.32955 1.1767 1.8871 0.9944 3616264 CMLD4_000569 COC(=O)N1CC=CC1(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N12 compound treatment 0.0 0.010639 0.0332 0.278 0.2929 0.9813 0.044 0.04055 0.1448 0.6693 0.6744 3616268 CMLD4_000570 CN(C)c1ccc(CNC(=O)[C@@]2(C)C=C[C@@H](Cc3ccccc3)N2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N13 compound treatment 0.4 0.41064 1.2824 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 0.4642 0.3402 3616276 CMLD4_000571 COC(=O)C1(C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N14 compound treatment 0.375 0.38564 1.2043 0.357 0.3719 1.246 0.267 0.26355 0.941 1.958 0.9929 3616277 CMLD4_000572 COCCNC(=O)[C@H](C)/C=C(\I)/C(NC(=O)OCc1ccccc1)c2ccc(cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N15 compound treatment 0.059 0.069639 0.2175 0.467 0.4819 1.6145 0.267 0.26355 0.941 1.601 0.851 3616282 CMLD4_000573 C[C@@]1(C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N16 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.143 0.13955 0.4983 -0.0015 -0.002 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N17 compound treatment 0.333 0.34364 1.0731 0.643 0.6579 2.2042 0.267 0.26355 0.941 2.4355 0.9275 3616287 CMLD4_000574 CC1(C=CCN1C(=O)c2ccccc2)C(=O)NCCCNc3ncc(cc3Cl)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N18 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.4821 0.6392 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N19 compound treatment 0.786 0.79664 2.4878 0.5 0.5149 1.7251 0.538 0.53455 1.9086 3.5343 0.9875 3616288 CMLD4_000575 CC(=O)N1C(C)(C=CC21CCCCC2)C(=O)NCc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N20 mock treatment -0.133 -0.12236 -0.3821 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.2047 0.3053 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N21 compound treatment 0.2 0.21064 0.6578 0.313 0.3279 1.0986 0.429 0.42555 1.5194 1.8913 0.9518 3616289 CMLD4_000576 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCc3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N22 mock treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.214 0.21055 0.7518 0.896 0.8339 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N23 mock treatment 0.357 0.36764 1.1481 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.6846 0.5957 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 N24 mock treatment -0.176 -0.16536 -0.5164 0.059 0.073904 0.2476 0.015 0.01155 0.0412 -0.1314 -0.2288 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O01 mock treatment -0.125 -0.11436 -0.3571 0.286 0.3009 1.0081 0.067 0.06355 0.2269 0.5068 0.4636 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O02 mock treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.1367 0.2982 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O03 compound treatment 0.313 0.32364 1.0107 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.2748 0.961 3616291 CMLD4_000577 COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O04 compound treatment -0.176 -0.16536 -0.5164 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 -0.4287 -0.5668 3616292 CMLD4_000578 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)N[C@H](C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O05 compound treatment 0.118 0.12864 0.4017 0.313 0.3279 1.0986 0.0 -0.0034497 -0.0123 0.8591 0.7344 3616295 CMLD4_000579 C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O06 compound treatment 0.353 0.36364 1.1356 0.188 0.2029 0.6798 0.133 0.12955 0.4626 1.3152 0.9381 3616298 CMLD4_000580 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3cccnc3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O07 compound treatment 0.375 0.38564 1.2043 0.267 0.2819 0.9445 0.167 0.16355 0.584 1.5777 0.9632 3616302 CMLD4_000581 C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O08 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.077 -0.08045 -0.2872 0.004 0.0103 3616304 CMLD4_000582 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCN3CCOCC3)/F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O09 compound treatment 0.4 0.41064 1.2824 0.2 0.2149 0.72 0.4 0.39655 1.4159 1.9735 0.9667 3616308 CMLD4_000583 COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O10 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.267 0.26355 0.941 0.7278 0.6751 3616311 CMLD4_000584 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc3ccccc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O11 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.4542 0.5906 3616314 CMLD4_000585 COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O12 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.6819 0.6826 3616316 CMLD4_000586 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(C)o3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O13 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.3545 -0.7542 1089379 CMLD4_000587 CC(Cc1ccccc1)C(=O)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O14 compound treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 -0.0808 -0.1261 3616321 CMLD4_000588 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc3ccc(OC)cc3)/c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O15 compound treatment 0.875 0.88564 2.7658 0.467 0.4819 1.6145 0.4 0.39655 1.4159 3.3464 0.9557 3616325 CMLD4_000589 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccc(OC)c(OC)c3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O16 compound treatment 0.471 0.48164 1.5041 0.353 0.3679 1.2326 0.313 0.30955 1.1053 2.2182 0.9917 3616328 CMLD4_000590 CCCCCCN(C(C(=O)NCCCC)c1ccc(cc1)c2ccccc2)C(=O)CCCCCN3C(=C(C(NC3=O)c4ccc(cc4)c5ccccc5)C(=O)OCc6ccccc6)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O17 compound treatment 0.5 0.51064 1.5947 0.5 0.5149 1.7251 0.125 0.12155 0.434 2.1672 0.9072 3616330 CMLD4_000591 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C=C/[C@@H](C)C(=O)N(C)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O18 compound treatment 0.294 0.30464 0.9514 0.375 0.3899 1.3063 0.067 0.06355 0.2269 1.4345 0.879 3616333 CMLD4_000592 CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2CCCCC2)C(=O)OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O19 compound treatment 0.0 0.010639 0.0332 0.333 0.3479 1.1656 0.286 0.28255 1.0089 1.2746 0.8266 3616334 CMLD4_000593 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3cc(C)on3)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O20 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1199 0.2386 3616338 CMLD4_000594 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)c3ccc(cc3)C(F)(F)F)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O21 compound treatment 0.5 0.51064 1.5947 0.643 0.6579 2.2042 0.4 0.39655 1.4159 3.0107 0.9817 3616340 CMLD4_000595 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCc3c[nH]c4ccc(OC)cc34)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O22 compound treatment 0.4 0.41064 1.2824 0.313 0.3279 1.0986 0.067 0.06355 0.2269 1.5057 0.8837 3616344 CMLD4_000596 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)C3CCCCC3)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O23 mock treatment 0.067 0.077639 0.2425 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.6641 0.9677 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 O24 mock treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.639 0.826 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P01 mock treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P02 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.1871 -0.6831 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P03 compound treatment -0.062 -0.051361 -0.1604 0.1 0.1149 0.385 0.125 0.12155 0.434 0.3802 0.6317 3616346 CMLD4_000597 CCCCCCN(C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(c1)C(=O)OC)C(=O)CCCCCN2C(=C(C(NC2=O)C3CC3)C(=O)OCc4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P04 compound treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 -0.118 -0.12145 -0.4336 -0.1957 -0.3775 3616349 CMLD4_000598 CC1(C=CC2(CCCCC2)N1C(=O)c3ccccc3)C(=O)NCc4cc(F)cc(c4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P05 compound treatment 0.368 0.37864 1.1824 0.389 0.4039 1.3532 0.176 0.17255 0.6161 1.8197 0.9579 3616350 CMLD4_000599 CC(C)CC1(C=CCN1C(=O)C)C(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P06 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 3616352 CMLD4_000600 C[C@@H]1C=C[C@@](Cc2ccccc2)(N1C(=O)c3ccccc3)C(=O)NCCN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P07 compound treatment 0.313 0.32364 1.0107 0.444 0.4589 1.5375 0.125 0.12155 0.434 1.7217 0.9108 3616355 CMLD4_000601 COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P08 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 -0.2144 -0.3932 3616356 CMLD4_000602 CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P09 compound treatment 0.0 0.010639 0.0332 0.5 0.5149 1.7251 0.125 0.12155 0.434 1.2657 0.7114 3616358 CMLD4_000603 COCCNC(=O)C1(CC(C)C)C=CCN1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P10 compound treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 -0.125 -0.12845 -0.4586 -0.6835 -0.9266 3616360 CMLD4_000604 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P11 compound treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.2872 0.5536 3616362 CMLD4_000605 COC(=O)CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P12 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 3616363 CMLD4_000606 CN1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P13 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.071 -0.07445 -0.2658 -0.3472 -0.7617 3616367 CMLD4_000607 COC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P14 compound treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 0.188 0.18455 0.6589 0.9957 0.9872 3616369 CMLD4_000608 COC(=O)c1ccc(cc1)C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc3ccccc3)/C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P15 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.062 -0.06545 -0.2337 -0.4099 -0.73 3616372 CMLD4_000609 COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P16 mock treatment -0.067 -0.056361 -0.176 0.278 0.2929 0.9813 0.0 -0.0034497 -0.0123 0.4578 0.4592 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P17 compound treatment 0.389 0.39964 1.248 0.412 0.4269 1.4303 0.412 0.40855 1.4587 2.3885 0.9977 3616374 CMLD4_000610 COCCNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P18 mock treatment 0.118 0.12864 0.4017 0.294 0.3089 1.0349 0.125 0.12155 0.434 1.08 0.9061 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P19 compound treatment 0.25 0.26064 0.8139 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 0.2613 0.3051 3616378 CMLD4_000611 CNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P20 mock treatment 0.063 0.073639 0.23 0.278 0.2929 0.9813 0.059 0.05555 0.1983 0.8138 0.7923 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P21 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3616381 CMLD4_000612 CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P22 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.5828 0.7727 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P23 mock treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 -0.059 -0.06245 -0.223 -0.0643 -0.1021 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2289 P24 mock treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.5723 0.8433 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A01 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.1996 0.7411 3554483 ACon1_000961 CN1C(=O)C23CC4=CC=CC(OC(=O)C)C4N3C(=O)C1(CO)SS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A02 compound treatment 0.4 0.41064 1.2824 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 1.0387 0.7487 3554004 ACon1_000962 CC1CC23OC3(/C=C(/C)\C(O)C(O)C4C(C(O)C(C)C2=O)C4(C)C)C1OC5OC(CO)C(O)C(O)C5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A03 compound treatment 0.0 0.010639 0.0332 0.524 0.5389 1.8055 0.333 0.32955 1.1767 1.7409 0.8077 3614644 ACon1_000963 CC(C)CC1NC(=O)C23C1C(=CC(O)C3/C=C/CCC4OC4(C)C(O)CC2=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A04 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3747 -0.6763 3558783 ACon1_000964 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A05 compound treatment 0.2 0.21064 0.6578 -0.143 -0.1281 -0.4292 0.077 0.07355 0.2626 0.2836 0.3425 3553738 ACon1_000965 CC(O)(CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C(=O)O)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A06 compound treatment 0.333 0.34364 1.0731 0.143 0.1579 0.529 0.133 0.12955 0.4626 1.1921 0.9293 3558578 ACon1_000966 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6C7CC(C)(C)CC[C@@]7(CC[C@]65C)C(=O)O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A07 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.071 0.06755 0.2412 0.7405 0.714 3558828 ACon1_000967 C/C/1=C\CCC2=CC(OC2=O)C(C)(C)/C=C\C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A08 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.214 0.21055 0.7518 1.1193 0.9902 3554998 ACon1_000968 COC1CC(O[C@H]2CC[C@@]3(C)[C@H](CCC45OC56CC=C(C7=CC(=O)OC7)[C@@]6(C)CCC43)C2)OC(C)C1O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A09 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.286 0.28255 1.0089 1.2571 0.9537 3558621 ACon1_000969 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A10 compound treatment 0.067 0.077639 0.2425 -0.333 -0.3181 -1.0657 0.2 0.19655 0.7018 -0.0701 -0.054 3558846 ACon1_000970 C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]4(C)CCC(=O)C(C)(C)C4CC3)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A11 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.6777 0.9657 3614654 ACon1_000971 CC(O)CC(=O)c1cc(O)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A12 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.337 -0.7323 3553484 ACon1_000972 CC(C)(OO)C1=C[C@]23CCC4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A13 mock treatment 0.2 0.21064 0.6578 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 -0.0422 -0.0488 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A14 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.214 0.21055 0.7518 0.7587 0.8247 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A15 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.5668 0.7657 3558823 ACon1_000973 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(O)C(O)C7O)OC=CC46O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A16 compound treatment 0.2 0.21064 0.6578 18.133 18.148 7.0911 2.429 2.4256 5.1793 7.4641 0.8476 3558930 ACon1_000974 OC1CCC(O)C(O)(C1O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A17 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.231 0.22755 0.8125 1.5682 0.9642 3558444 ACon1_000975 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A18 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 -0.4476 -0.5867 3558953 ACon1_000976 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1113957 ACon1_000977 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A20 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.0776 0.1383 3558990 ACon1_000978 CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A21 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.133 0.12955 0.4626 0.7125 0.9584 3558623 ACon1_000979 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 3558955 ACon1_000980 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A23 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.4541 0.5982 3554993 ACon1_000981 COc1cc(O)cc(c1)C2=C(C)CC(O)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 A24 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.6819 0.6826 3552069 ACon1_000982 C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)C3C(=C(O)C4(C)C1[C@]5(C)O[C@@]4(O)[C@@]3(C)O[C@@]52O)C(=O)\C=C\C=C\C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B01 compound treatment 0.313 0.32364 1.0107 -0.143 -0.1281 -0.4292 0.063 0.05955 0.2126 0.4585 0.41 3558240 ACon1_000983 C[C@@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B02 compound treatment -0.187 -0.17636 -0.5508 -0.312 -0.2971 -0.9954 0.067 0.06355 0.2269 -0.7616 -0.6566 3554879 ACon1_000984 COc1cc(ccc1O)C2C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(CO)Cc4cc(OC)c(O)cc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B03 compound treatment 0.125 0.13564 0.4236 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.2318 0.948 3559896 ACon1_000985 COc1ccc(cc1OC)c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B04 compound treatment -0.062 -0.051361 -0.1604 -0.154 -0.1391 -0.466 0.286 0.28255 1.0089 0.2208 0.1967 2060503 ACon1_000986 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B05 compound treatment 0.25 0.26064 0.8139 0.214 0.2289 0.7669 -0.133 -0.13645 -0.4872 0.6314 0.5176 3557603 ACon1_000987 CC1(CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B06 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 -0.214 -0.21745 -0.7764 -0.7552 -0.8658 3559134 ACon1_000988 Oc1ccc(cc1O)C2CC(=O)c3ccc(O)c(O)c3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B07 compound treatment 0.333 0.34364 1.0731 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.35 0.9575 3558984 ACon1_000989 C/C(=C\CCC1(C)C2CC3C(C2)C31C)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B08 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3559662 ACon1_000990 COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B09 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.0771 0.1458 3554161 ACon1_000991 CCC(C)CC(C)/C=C(\C)/[C@H]1OC2=C([C@@H](O)[C@@H]1O)C(=C)N(OC)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B10 compound treatment 0.389 0.39964 1.248 0.313 0.3279 1.0986 0.143 0.13955 0.4983 1.6425 0.9463 3558358 ACon1_000992 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1C=CC43OC(=O)C(=C4)[C@H](C)OC(=O)/C=C/c5ccc(O)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B11 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.1943 0.3905 3558976 ACon1_000993 COc1ccc(cc1)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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B12 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 2102488 ACon1_000994 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B13 mock treatment 0.125 0.13564 0.4236 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.3696 -0.427 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B14 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B15 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.3164 0.8597 3559076 ACon1_000995 CC1C2C(CC3C4CC=C5C[C@@H](O)CC(O)[C@]5(C)C4CC[C@]23C)OC61CCC(C)CO6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B16 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -0.4168 -0.4993 3558644 ACon1_000996 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3c(cc(=O)oc3c1)c4ccc(O)c(O)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B17 compound treatment -0.176 -0.16536 -0.5164 -0.133 -0.1181 -0.3957 -0.2 -0.20345 -0.7264 -0.946 -0.9701 3559113 ACon1_000997 Cc1c(O)c(C)c2oc(cc(=O)c2c1O)c3ccccc3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B18 compound treatment 0.059 0.069639 0.2175 -0.133 -0.1181 -0.3957 0.333 0.32955 1.1767 0.5765 0.4574 3559079 ACon1_000998 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(C=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B19 compound treatment 0.333 0.34364 1.0731 0.071 0.085904 0.2878 0.143 0.13955 0.4983 1.0734 0.8815 3558382 ACon1_000999 C[C@@H]1OC(O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(O)c(O)c3)O[C@@H](OCCc4ccc(O)c(O)c4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B20 compound treatment 0.067 0.077639 0.2425 0.022 0.036904 0.1236 -0.071 -0.07445 -0.2658 0.0579 0.1522 3559123 ACon1_001000 O[C@@]12CO[C@@H]([C@H]2CO[C@@H]1c3ccc4OCOc4c3)c5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B21 compound treatment 0.133 0.14364 0.4486 -0.187 -0.1721 -0.5766 -0.143 -0.14645 -0.5229 -0.3758 -0.4183 3559488 ACon1_001001 C/C=C(\COC(=O)C)/C(=O)O[C@@H]1CC2(C)OC(=CC2=O)\C(=C/[C@@H]3OC(=O)C(=C)C31)\C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B22 compound treatment 0.143 0.15364 0.4798 0.467 0.4819 1.6145 0.143 0.13955 0.4983 1.4968 0.8522 3553151 ACon1_001002 C[C@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B23 compound treatment -0.4 -0.38936 -1.2159 -0.4 -0.3851 -1.2902 -0.267 -0.27045 -0.9657 -2.0044 -0.9929 3552728 ACon1_001003 C[C@@H]1CCC2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(=CCO)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 B24 compound treatment 0.267 0.27764 0.867 0.25 0.2649 0.8875 0.333 0.32955 1.1767 1.6923 0.9897 329 ACon1_001004 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C01 compound treatment 0.25 0.26064 0.8139 0.032 0.046904 0.1571 -0.333 -0.33645 -1.2013 -0.1329 -0.0911 3614681 ACon1_001005 CO[C@H]1C(=O)Nc2ccc(/C=C/C(=C)C)c(O)c2[C@]1(O)c3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C02 compound treatment 0.059 0.069639 0.2175 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.1558 0.4334 3558734 ACon1_001006 CC1(C)C2CC[C@]3(CC4CC[C@H]3[C@]2(C)CCC1=O)C[C@@]4(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C03 compound treatment 0.0 0.010639 0.0332 0.316 0.3309 1.1086 -0.067 -0.07045 -0.2515 0.514 0.452 3553883 ACon1_001007 CC1(C)Oc2c(CCO)c3occ(c4ccc(O)c(O)c4)c(=O)c3c(O)c2C=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C04 compound treatment 0.353 0.36364 1.1356 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 1.1609 0.8055 3555922 ACon1_001008 OC1C(O)C(COC(=O)CC2(O)C=CC(=O)C=C2)OC(OC(=O)CC3(O)C=CC(=O)C=C3)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C05 compound treatment 0.5 0.51064 1.5947 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.8225 0.5132 3552112 ACon1_001009 C/C=C\1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C3[C@H]1CC(=O)OC[C@@H]4[C@@H](C)[C@@H](C[C@H]4C(C)CO)OC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C06 compound treatment -0.222 -0.21136 -0.6601 -0.056 -0.041096 -0.1377 0.188 0.18455 0.6589 -0.0801 -0.085 3558787 ACon1_001010 C[C@@H]1O[C@@H](OCC2OC(OC3C(O)C(O)C(CO)OC3OC4C(O)C(O)C(CO)OC4Oc5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)c(O)c7)C(O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C07 compound treatment 0.25 0.26064 0.8139 0.318 0.3329 1.1153 0.188 0.18455 0.6589 1.4943 0.9767 3558850 ACon1_001011 C[C@@H]1C(=O)[C@@H](O)[C@]2(COC(=O)C)[C@H](CCC[C@@]32CO3)[C@]41CC(OC4OC(=O)C)c5ccoc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C08 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 -0.3231 -0.9706 3558834 ACon1_001012 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C09 compound treatment 0.25 0.26064 0.8139 0.25 0.2649 0.8875 0.133 0.12955 0.4626 1.2494 0.9685 3554277 ACon1_001013 CCCCCC1CC(O)C(O)C(CC(=O)OC(CCC)CCCC(CC(=O)O1)OC2OC(CO)C(O)C(O)C2NC(=O)C)OC(=O)CC(C)(O)CC(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C10 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.222 0.21855 0.7803 0.3786 0.4752 3558858 ACon1_001014 CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4C(C)OC(Oc5cc(O)c6c(=O)c(O)c(oc6c5)c7ccc(O)c(O)c7)C(O)C4O)C(O)C(O)C3OC(=O)/C=C/c8ccc(O)cc8)C2O)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C11 mock treatment 0.071 0.081639 0.2549 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 0.057 0.1149 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C12 mock treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 -0.187 -0.19045 -0.68 -0.0051 -0.0061 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C13 compound treatment -0.062 -0.051361 -0.1604 -0.255 -0.2401 -0.8044 0.0 -0.0034497 -0.0123 -0.5641 -0.6877 3558742 ACon1_001015 CC1=CCC2[C@](C)(CCC[C@]2(C)[C@H]1CCc3ccoc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C14 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.5 -0.50345 -1.7976 -0.748 -0.4026 3558795 ACon1_001016 CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C15 mock treatment 0.059 0.069639 0.2175 0.2 0.2149 0.72 -0.062 -0.06545 -0.2337 0.4063 0.5159 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C16 mock treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.188 0.18455 0.6589 0.8821 0.9789 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C17 compound treatment 0.118 0.12864 0.4017 -0.176 -0.1611 -0.5397 0.267 0.26355 0.941 0.4636 0.4008 3558891 ACon1_001017 CCCC1CCCCCCCCCC(=O)OC2C(OC3OC(CO)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(=O)C(C)CC)C(O)C3O)C(O)C(C)OC2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C18 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3835 0.8387 3558933 ACon1_001018 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H]1O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(CC[C@]76C)C(=O)O)C4(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C19 compound treatment 0.125 0.13564 0.4236 -0.13 -0.1151 -0.3856 0.118 0.11455 0.409 0.2581 0.3667 3614691 ACon1_001019 CC1CC(=O)c2c(C1)ccc3C(=O)c4cccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4C(=O)c32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C20 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.4273 -0.7255 3553736 ACon1_001020 CC(NC(=O)c1ccccc1N)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C21 compound treatment -0.25 -0.23936 -0.7475 -0.312 -0.2971 -0.9954 -0.067 -0.07045 -0.2515 -1.1515 -0.9067 3558991 ACon1_001021 CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C22 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.25 0.24655 0.8803 1.3707 0.9945 3559021 ACon1_001022 CC(=C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)/C=C(\CO)/CC/C=C(/C=O)\[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C23 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.6859 0.9582 1102980 ACon1_001023 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 C24 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.6538 0.833 3552625 ACon1_001024 C[C@@H]1C[C@@H](O)[C@]23CO[C@]3(CO)CCC[C@@H]2[C@]41C[C@H](OC4=O)c5ccoc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D01 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1987 -0.6904 3558448 ACon1_001025 O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)O[C@@H]([C@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D02 compound treatment -0.176 -0.16536 -0.5164 -0.294 -0.2791 -0.9351 -0.125 -0.12845 -0.4586 -1.1028 -0.9487 1035250 ACon1_001026 CC(=O)c1c(O)cc(O)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D03 compound treatment 0.9 0.91064 2.8438 0.211 0.2259 0.7568 0.063 0.05955 0.2126 2.2016 0.7462 3558681 ACon1_001027 CC(C)C1CCC(C)(O)C2CCC(C21)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D04 compound treatment -0.294 -0.28336 -0.8849 -0.19 -0.1751 -0.5866 -0.067 -0.07045 -0.2515 -0.9948 -0.9118 3559064 ACon1_001028 COc1cc2OC(C)(C)C=Cc2c3O[C@H](CC(=O)c13)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D05 compound treatment 0.059 0.069639 0.2175 -0.167 -0.1521 -0.5096 -0.067 -0.07045 -0.2515 -0.3139 -0.5158 3558585 ACon1_001029 COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D06 compound treatment 0.412 0.42264 1.3199 -0.167 -0.1521 -0.5096 0.063 0.05955 0.2126 0.5906 0.4128 3555816 ACon1_001030 OC(=O)C(CCCCCCCCC=C)C1(CCC(=O)O1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D07 compound treatment 0.056 0.066639 0.2081 -0.056 -0.041096 -0.1377 0.25 0.24655 0.8803 0.5489 0.5999 3557965 ACon1_001031 COc1cc2oc(c(OC)c(=O)c2c(O)c1OC)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D08 compound treatment -0.111 -0.10036 -0.3134 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.1377 -0.3417 3559355 ACon1_001032 COc1cc(CC(CO)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc3cc(OC)c(O)c(OC)c3)cc(OC)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D09 compound treatment -0.118 -0.10736 -0.3353 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.0564 0.1011 3558973 ACon1_001033 C[C@@H]1CC[C@@]2(CC[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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D10 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3881 0.7799 3554278 ACon1_001034 CCCCCC1OC2=C(C(O)C1(C)O)C(=O)N(OC)C2CSCC(O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D11 mock treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.0346 0.1238 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D12 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.6787 0.8248 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D13 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 -0.118 -0.12145 -0.4336 -0.0724 -0.1099 3558978 ACon1_001035 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(C)C(O)CCC12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D14 compound treatment -0.25 -0.23936 -0.7475 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.8781 -0.9232 3558688 ACon1_001036 CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D15 mock treatment -0.059 -0.048361 -0.151 0.167 0.1819 0.6094 -0.062 -0.06545 -0.2337 0.1297 0.1937 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D16 mock treatment -0.125 -0.11436 -0.3571 -0.092 -0.077096 -0.2583 -0.187 -0.19045 -0.68 -0.7479 -0.923 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D17 compound treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.067 0.06355 0.2269 -0.1421 -0.3322 3559116 ACon1_001037 OC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](C1)OC(=O)/C=C/c4ccc(O)c(O)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D18 compound treatment 0.0 0.010639 0.0332 0.333 0.3479 1.1656 -0.059 -0.06245 -0.223 0.5634 0.4746 3558901 ACon1_001038 O[C@@H](CCc1ccccc1)CC(=O)CCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D19 compound treatment 0.0 0.010639 0.0332 -0.211 -0.1961 -0.657 -0.187 -0.19045 -0.68 -0.7527 -0.7956 3554848 ACon1_001039 COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D20 compound treatment -0.056 -0.045361 -0.1417 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 -0.2632 -0.7887 3559313 ACon1_001040 COC(=O)C[C@H]1/C(=C/COC(=O)\C=C\c2ccccc2)/[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D21 compound treatment -0.118 -0.10736 -0.3353 0.118 0.1329 0.4453 -0.176 -0.17945 -0.6407 -0.3064 -0.3608 3552014 ACon1_001041 C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2C[C@]31CC[C@@H]4[C@@](C)(CCC[C@@]4(C)[C@]3(O)CC2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D22 compound treatment 2.37 2.3806 4.52 3.25 3.2649 5.3354 2.853 2.8496 5.4469 8.8348 0.9967 3559586 ACon1_001042 CC(=O)OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC\C(=C\CC1)\CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D23 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 -0.118 -0.12145 -0.4336 -0.5641 -0.781 3554758 ACon1_001043 COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(O)CC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 D24 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.3174 0.5785 3557336 ACon1_001044 CC(O)CC1=CC(OC1=O)C(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E01 mock treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.069 0.1945 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E02 mock treatment -0.125 -0.11436 -0.3571 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 -0.1853 -0.3541 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E03 compound treatment 0.053 0.063639 0.1987 0.2 0.2149 0.72 0.385 0.38155 1.3623 1.317 0.8477 3553538 ACon1_001045 CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3555006 ACon1_001046 COc1cc(OC)c2C(=O)OC(C)Cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E05 compound treatment 0.2 0.21064 0.6578 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.5504 0.7578 3558819 ACon1_001047 O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](O)CC2=C)C1=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3614704 ACon1_001048 Cc1c(O)cc2C(=O)C(O)(CCCO)OCc2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E07 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.571 0.56755 2.0265 1.3316 0.6527 3558866 ACon1_001049 C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c3c(O)cc4oc(cc(=O)c4c3O)c5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E08 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.512 -0.8785 3558836 ACon1_001050 C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E09 mock treatment 0.143 0.15364 0.4798 -0.071 -0.056096 -0.1879 0.286 0.28255 1.0089 0.751 0.6629 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E10 mock treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.4451 0.6567 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E11 compound treatment -0.133 -0.12236 -0.3821 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.1894 0.2918 3558576 ACon1_001051 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)C(C)(C)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E12 compound treatment -0.2 -0.18936 -0.5914 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.5479 -0.8 3558478 ACon1_001052 CC(C)(O)c1cc(O)c2c(CCC3C(C)(CCCC32C)C(=O)O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E13 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3106 0.7922 3558756 ACon1_001053 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C)/[C@@H]1CC(=O)OCC(C)[C@@H]3C[C@H]4OC(=O)C5=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)/C(=C/C)/[C@@H]5CC(=O)OC[C@@H]3[C@H]4C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E14 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.2 0.19655 0.7018 0.8303 0.9422 1859 ACon1_001054 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E15 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.333 0.32955 1.1767 1.091 0.8026 3558832 ACon1_001055 C/C/1=C\CC\C(=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1)\CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E16 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 -0.143 -0.14645 -0.5229 0.2736 0.2862 3555940 ACon1_001056 OC1CCC(=O)C(O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E17 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.4003 -0.514 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E18 mock treatment 0.133 0.14364 0.4486 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.2443 -0.3032 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E19 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.5866 0.9467 3557853 ACon1_001057 CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC43C)C(=O)O)C2C1(C)O)C(=O)OC6OC(CO)C(O)C(O)C6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E20 compound treatment 0.067 0.077639 0.2425 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.2522 -0.3553 3558986 ACon1_001058 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E21 compound treatment 0.214 0.22464 0.7015 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 0.1592 0.1595 3559000 ACon1_001059 CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E22 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 -0.133 -0.13645 -0.4872 0.1536 0.1765 3559026 ACon1_001060 CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C3CC[C@H]12)C(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E23 compound treatment -0.125 -0.11436 -0.3571 -0.294 -0.2791 -0.9351 -0.133 -0.13645 -0.4872 -1.0273 -0.9229 3558682 ACon1_001061 CC(C)c1ccc2c(c1)C(O)CC3C(C)(CO)CCCC32C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 E24 compound treatment -0.067 -0.056361 -0.176 -0.176 -0.1611 -0.5397 -0.25 -0.25345 -0.905 -0.9357 -0.8759 3552689 ACon1_001062 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F01 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F02 mock treatment -0.059 -0.048361 -0.151 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.1951 -0.844 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F03 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.333 -0.33645 -1.2013 -0.7752 -0.6383 3558778 ACon1_001063 Oc1ccc(/C=C/c2cc(O)cc(O)c2)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F04 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.2913 0.53 3559033 ACon1_001064 COc1cc(ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F05 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.2051 0.514 425 ACon1_001065 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F06 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 3559139 ACon1_001066 C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CCC12)C(=O)C4=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F07 compound treatment 0.071 0.081639 0.2549 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.4025 -0.5567 3558995 ACon1_001067 CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F08 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.593 -0.9281 3557648 ACon1_001068 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F09 mock treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.133 0.12955 0.4626 -0.0455 -0.0605 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F10 mock treatment 0.333 0.34364 1.0731 0.313 0.3279 1.0986 0.267 0.26355 0.941 1.7971 0.9978 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F11 compound treatment -0.045 -0.034361 -0.1073 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0979 0.3825 3558481 ACon1_001069 COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F12 compound treatment 2.875 2.8856 4.7984 0.188 0.2029 0.6798 0.2 0.19655 0.7018 3.568 0.7286 3557470 ACon1_001070 CCc1cc(O)c(C)c(O)c1C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F13 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.3545 -0.7542 3559015 ACon1_001071 Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)c([C@H]4[C@@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F14 compound treatment 0.059 0.069639 0.2175 0.176 0.1909 0.6396 -0.067 -0.07045 -0.2515 0.3496 0.485 3555967 ACon1_001072 OCC1OC(OC(CCc2ccccc2)CC(=O)O)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F15 compound treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.4036 0.7879 3557355 ACon1_001073 CCCC[C@@H](O)c1cc(OC)cc(=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F16 compound treatment -0.192 -0.18136 -0.5664 0.24 0.2549 0.854 -0.368 -0.37145 -1.3263 -0.5997 -0.3578 3558989 ACon1_001074 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F17 mock treatment -0.25 -0.23936 -0.7475 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.8136 -0.8949 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F18 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F19 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5753 0.8054 3559597 ACon1_001075 COc1cc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F20 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.2722 0.4669 3552025 ACon1_001076 C/C=C(\C)/C(=O)O[C@H]1C=CC(=O)O[C@H]1\C=C\[C@H](O)[C@H](C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F21 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.8057 0.9175 3553341 ACon1_001077 CC(=O)O[C@@H]1CC2[C@@]3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CC[C@@]2(C)[C@]4(C)CCC(O)(C14)[C@]5(C)CCC(O5)C(C)(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F22 compound treatment 0.467 0.47764 1.4916 0.333 0.3479 1.1656 0.333 0.32955 1.1767 2.2135 0.9931 3555308 ACon1_001078 COc1cccc2C(=O)c3c(ccc4CC(C)(O)CC(=O)c43)C(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F23 compound treatment -0.227 -0.21636 -0.6757 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.6256 -0.7989 3559897 ACon1_001079 CC(=CCc1c(O)cc(O)c2c(=O)cc(oc12)c3ccc(O)cc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 F24 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.6326 0.9657 3558760 ACon1_001080 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@@H](O)C[C@@]31O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G01 compound treatment 0.188 0.19864 0.6203 -0.015 -9.5522E-5 -3.0E-4 -0.187 -0.19045 -0.68 -0.0346 -0.0376 3558179 ACon1_001081 COc1cc(CCCO)cc2C(COC3OC(CO)C(O)C(O)C3O)C(Oc21)c4ccc(OC)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G02 compound treatment -0.067 -0.056361 -0.176 -0.437 -0.4221 -1.4141 -0.375 -0.37845 -1.3513 -1.6982 -0.8647 3554828 ACon1_001082 COc1cc(c(O)c(O)c1c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G03 mock treatment 0.056 0.066639 0.2081 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 -0.0885 -0.2618 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G04 mock treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.5268 0.8461 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G05 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1854 -0.8475 3555886 ACon1_001083 OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c5ccc(O)c(O)c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G06 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 3614713 ACon1_001084 CC1CC(O)c2c(C1)ccc3C(O)c4c(O)cccc4C(=O)c32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G07 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.5081 0.804 3558875 ACon1_001085 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3CC=C(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G08 compound treatment 0.176 0.18664 0.5829 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.4801 0.7516 3558860 ACon1_001086 C/C(=C\CCC(C)(O)C=C)/C(=O)OCC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G09 compound treatment -0.059 -0.048361 -0.151 -0.312 -0.2971 -0.9954 0.333 0.32955 1.1767 0.0175 0.0113 3558972 ACon1_001087 C[C@@H]1CC[C@@]2(CC[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[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G10 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.1278 -0.1923 3557781 ACon1_001088 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G11 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.3008 0.5579 1105254 ACon1_001089 CC12CCC3C4(C)C=CC(=O)C(C)(C)C4CC(O)C3(C)C2=CCC1c5ccoc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.0507 0.1952 3558250 ACon1_001090 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2Oc3cc4oc(=O)ccc4cc3[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G13 compound treatment 0.4 0.41064 1.2824 -0.174 -0.1591 -0.533 0.2 0.19655 0.7018 0.8378 0.5385 3553160 ACon1_001091 C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)C4CC[C@]23C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G14 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.7334 0.7808 3558272 ACon1_001092 C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O)OC(=O)/C=C/c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G15 compound treatment -0.056 -0.045361 -0.1417 -0.158 -0.1431 -0.4794 0.125 0.12155 0.434 -0.108 -0.1631 3558437 ACon1_001093 CO[C@@H]1CC(OC2CCC3(C)C(CCC4(CCC(C5=CC(=O)OC5)C6(C)CCC34)C6=O)C2)O[C@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G16 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.267 0.26355 0.941 0.82 0.7136 3559145 ACon1_001094 CC(C)(O)CC(O)CC(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G17 compound treatment 0.0 0.010639 0.0332 0.412 0.4269 1.4303 0.067 0.06355 0.2269 0.9759 0.6738 3557962 ACon1_001095 OC[C@H]1O[C@@H](O[C@@H]2OC=CC3C(O)C=C(COC(=O)c4ccccc4)C32)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G18 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 3558116 ACon1_001096 COc1c(O)c2c(=O)cc(oc2cc1O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G19 mock treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.4196 -0.9578 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G20 mock treatment 0.118 0.12864 0.4017 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.2831 0.4134 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G21 compound treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.1537 -0.3537 3554700 ACon1_001097 COC(=O)c1cc(CO)cc(O)c1C(=O)c2c(O)cccc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G22 compound treatment -0.118 -0.10736 -0.3353 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.5756 -0.9335 3558581 ACon1_001098 C[C@@]1(CCC[C@]2(C)C3CCC4CC3(CCC12)C=C4CO)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G23 compound treatment -0.4 -0.38936 -1.2159 -0.471 -0.4561 -1.5281 -0.2 -0.20345 -0.7264 -2.0036 -0.9617 3555287 ACon1_001099 COc1ccc2c(C=O)c(oc2c1)c3ccc(OC)c(O)c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 G24 compound treatment -0.312 -0.30136 -0.9411 -0.353 -0.3381 -1.1327 -0.25 -0.25345 -0.905 -1.7198 -0.995 1787154 ACon1_001100 CC(=CCc1c(O)cc(O)c2C(=O)CC(Oc12)c3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H01 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.059 -0.06245 -0.223 -0.3066 -0.9832 3558364 ACon1_001101 CCCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H02 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 -0.0888 -0.1799 3558698 ACon1_001102 CC(=O)OC/C=C(\CO)/CC/C=C(\C)/CC/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H03 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2771 0.8992 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H04 mock treatment -0.111 -0.10036 -0.3134 -0.039 -0.024096 -0.0807 0.25 0.24655 0.8803 0.2807 0.2993 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H05 compound treatment -0.19 -0.17936 -0.5601 -0.15 -0.1351 -0.4526 0.25 0.24655 0.8803 -0.0765 -0.0672 3558811 ACon1_001103 COc1cc(/C=C/C=O)cc(OC)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H06 compound treatment -0.167 -0.15636 -0.4883 0.053 0.067904 0.2275 0.056 0.05255 0.1876 -0.0422 -0.0741 3559864 ACon1_001104 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c4nc6ccccc6c5O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H07 compound treatment -0.056 -0.045361 -0.1417 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.1626 -0.8509 3557308 ACon1_001105 CCCCCCCCC(C(O)CC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H08 compound treatment -0.222 -0.21136 -0.6601 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3594 -0.5428 1001923 ACon1_001106 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H09 compound treatment 0.167 0.17764 0.5547 -0.059 -0.044096 -0.1477 0.118 0.11455 0.409 0.4711 0.6684 3557902 ACon1_001107 COc1cc(cc(OC)c1O)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H10 compound treatment -0.217 -0.20636 -0.6444 -0.143 -0.1281 -0.4292 -0.3 -0.30345 -1.0835 -1.2454 -0.9352 3553984 ACon1_001108 Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H11 compound treatment -0.25 -0.23936 -0.7475 -0.312 -0.2971 -0.9954 -0.412 -0.41545 -1.4834 -1.8627 -0.9619 3559002 ACon1_001109 Oc1ccc(CCCc2ccc3OCOc3c2)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H12 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.059 0.05555 0.1983 -0.2882 -0.3719 3554509 ACon1_001110 CO[C@H]/1\C=C\[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC\C=C1/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H13 compound treatment 0.176 0.18664 0.5829 0.167 0.1819 0.6094 -0.118 -0.12145 -0.4336 0.438 0.4619 3559031 ACon1_001111 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H14 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 -0.059 -0.06245 -0.223 0.2588 0.4802 3554525 ACon1_001112 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)CCl)C1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H15 compound treatment 0.059 0.069639 0.2175 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 0.7914 0.6674 3553997 ACon1_001113 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H16 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 -0.209 -0.3852 1106761 ACon1_001114 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3CC(=O)CC(CC(=O)CCc4ccc(O)cc4)O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H17 compound treatment -0.19 -0.17936 -0.5601 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.044 -0.0619 3559112 ACon1_001115 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)/C=C/C(C)(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H18 compound treatment -0.278 -0.26736 -0.8349 -0.353 -0.3381 -1.1327 -0.059 -0.06245 -0.223 -1.2648 -0.8877 3558839 ACon1_001116 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H19 mock treatment 0.476 0.48664 1.5197 -0.19 -0.1751 -0.5866 0.0 -0.0034497 -0.0123 0.5316 0.3263 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H20 mock treatment -0.111 -0.10036 -0.3134 -0.048 -0.033096 -0.1109 0.063 0.05955 0.2126 -0.1222 -0.3097 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H21 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.0566 0.217 1111461 ACon1_001117 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H22 compound treatment -0.824 -0.81336 -2.54 -0.75 -0.7351 -2.4628 -0.437 -0.44045 -1.5726 -3.7963 -0.9805 3558469 ACon1_001118 OC(=O)c1c(O)cccc1CCCCCCC/C=C\C/C=C\CC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H23 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.4127 -0.8304 3559898 ACon1_001119 C[C@@H]1C(O)O[C@@H]2[C@H]1[C@@H](O)C[C@](C)(C=C)[C@H]2C(=C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 H24 compound treatment -0.187 -0.17636 -0.5508 -0.294 -0.2791 -0.9351 0.0 -0.0034497 -0.0123 -0.8649 -0.797 3559171 ACon1_001120 OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4C(=O)C[C@@H](Oc4c2)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I01 compound treatment -0.133 -0.12236 -0.3821 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.3478 -0.7992 3554132 ACon1_001121 CCC(C)C(=O)c1c(O)cc2OC(C)(C)C(CC=C(C)C)Cc2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I02 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.2428 -0.742 3553195 ACon1_001122 CC(=CCc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)c3ccc(O)cc3O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I03 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.9519 0.8283 3559282 ACon1_001123 OC[C@H]1O[C@@H](Oc2ccc(CC=C)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I04 compound treatment 0.056 0.066639 0.2081 0.143 0.1579 0.529 0.357 0.35355 1.2624 1.1544 0.8338 3558801 ACon1_001124 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=C[C@@H](O)[C@@]3(C)O)[C@@](C)(O)C[C@@H]2OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I05 mock treatment 0.533 0.54364 1.6977 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 1.1594 0.6516 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I06 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I07 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.1057 0.1337 3474459 ACon1_001125 OCC1OC(Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)C(OC5OCC(O)(CO)C5O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I08 compound treatment 0.286 0.29664 0.9264 0.267 0.2819 0.9445 0.214 0.21055 0.7518 1.5142 0.9951 3554178 ACon1_001126 CCC(CCCCC(=O)CCCCC1CCC(=O)O1)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@H](OC(=O)C)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I09 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 -0.0781 -0.2174 3558998 ACon1_001127 CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I10 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 3557509 ACon1_001128 OCC1OC(C(O)C(O)C1O)c2c(O)c(C3OCC(O)C(O)C3O)c(O)c4c(=O)cc(oc24)c5ccc(O)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I11 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 -0.267 -0.27045 -0.9657 -0.8499 -0.768 3558722 ACon1_001129 CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C)C(OC4OC(C)C(O)C(O)C4O)C2OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I12 compound treatment 0.067 0.077639 0.2425 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.1911 0.3157 3558629 ACon1_001130 OC[C@H]1O[C@@H](Oc2cc3occc3cc2CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3558785 ACon1_001131 CC1(C)C2CCC1(C)C(C2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I14 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 -0.133 -0.13645 -0.4872 0.363 0.3896 3558926 ACon1_001132 Oc1ccc(/C=C/c2ccc(O)cc2O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I15 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.3145 0.5854 3558862 ACon1_001133 CC1CCC2C1C(OC3OC(CO)C(O)C(O)C3O)OC=C2C(=O)OC4C5OC5(C)C6C(OC7OC(CO)C(OC(=O)/C(=C/CCC(C)(O)C=C)/C)C(O)C7O)OC=CC46O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I16 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.3431 0.5647 3558948 ACon1_001134 COc1cc(/C=C\C(=O)O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I17 compound treatment -0.046 -0.035361 -0.1104 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.042 -0.3451 3557339 ACon1_001135 C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I18 compound treatment -0.143 -0.13236 -0.4134 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.6309 -0.8038 3557346 ACon1_001136 CC(C)CCCC/C=C\CCCCCCCC(=O)OCC(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I19 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.2061 0.9963 3557913 ACon1_001137 CC1OC(OC2C(O)C(O)COC2OC3C(O)C(O)C(OC3O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C7C8CC(C)(C)CC(O)[C@]8(C)CC[C@]76C)C4(C)C)C(=O)O)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I20 compound treatment -0.04 -0.029361 -0.0917 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.3724 0.6666 3558986 ACon1_001138 COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I21 mock treatment 0.267 0.27764 0.867 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.6669 0.6682 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I22 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.059 0.05555 0.1983 -0.0947 -0.2134 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I23 compound treatment -0.375 -0.36436 -1.1379 -0.267 -0.2521 -0.8446 -0.333 -0.33645 -1.2013 -1.8381 -0.9895 3554969 ACon1_001139 COc1cc(O)c(CC=C(C)C)cc1C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 I24 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.2168 -0.4687 3554553 ACon1_001140 COC(=O)[C@]1(C)CC[C@H](O)[C@@]2(C)C1C[C@@H](OC(=O)C)C3=C2[C@H](O)C[C@](C)(C=C)[C@@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J01 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.2991 0.5485 3557527 ACon1_001141 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J02 compound treatment 0.529 0.53964 1.6852 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 1.1243 0.6585 3558547 ACon1_001142 COc1ccc(cc1OC)[C@@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc(O)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J03 compound treatment 0.118 0.12864 0.4017 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.5291 0.973 3554707 ACon1_001143 COC(=O)c1cc(O)cc(OC)c1Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J04 compound treatment -0.255 -0.24436 -0.7631 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.6336 -0.7649 3559048 ACon1_001144 CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J05 mock treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 -0.176 -0.3844 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J06 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2095 -0.8441 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J07 compound treatment -0.8 -0.78936 -2.4651 -0.8 -0.7851 -2.6303 -0.429 -0.43245 -1.5441 -3.8333 -0.9775 3559004 ACon1_001145 Oc1cc(O)c(C(=O)CCCCCCCCc2ccccc2)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J08 compound treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.5606 -0.8104 3558537 ACon1_001146 C/C(=C\CC1C(=C)CCC2C(C)(CCCC12C)C(=O)O)/C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J09 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.199 -0.4071 3558931 ACon1_001147 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3O[C@@H](CC(=O)c3c2O)c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J10 compound treatment 0.467 0.47764 1.4916 0.429 0.4439 1.4872 0.333 0.32955 1.1767 2.3992 0.9944 3557887 ACon1_001148 COc1cc(ccc1O)C2OCC3C(OCC23)c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J11 compound treatment 0.267 0.27764 0.867 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 0.1185 0.1174 3557666 ACon1_001149 CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J12 compound treatment 0.667 0.67764 2.1162 0.765 0.7799 2.6129 0.667 0.66355 2.3692 4.0982 0.9963 3554146 ACon1_001150 CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J13 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.6859 0.9582 3559043 ACon1_001151 CC(C)(O)C1CCC(C)(O1)C2[C@H](O)C[C@@]3(C)C4CC=C5C(C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J14 compound treatment 0.0 0.010639 0.0332 0.054 0.068904 0.2309 -0.067 -0.07045 -0.2515 0.0072 0.0211 3557343 ACon1_001152 CCC/C=C\CC(N)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J15 compound treatment -0.187 -0.17636 -0.5508 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.4336 -0.7449 3559081 ACon1_001153 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3ccc(C=C)cc3)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J16 compound treatment 0.25 0.26064 0.8139 0.286 0.3009 1.0081 -0.071 -0.07445 -0.2658 0.8985 0.6793 3552097 ACon1_001154 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J17 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.1581 -0.2646 3559133 ACon1_001155 OC1C(O)c2ccc(O)c(O)c2OC1c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J18 compound treatment 0.176 0.18664 0.5829 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.2286 0.3757 3558873 ACon1_001156 O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J19 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 -0.154 -0.15745 -0.5622 -0.2678 -0.412 3554748 ACon1_001157 COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J20 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 3558844 ACon1_001158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J21 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J22 mock treatment 0.267 0.27764 0.867 0.333 0.3479 1.1656 0.056 0.05255 0.1876 1.2819 0.8751 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J23 compound treatment 0.214 0.22464 0.7015 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.3068 0.4266 3555129 ACon1_001159 COc1ccc(cc1)C2(O)C(O)C(=O)Nc3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 J24 compound treatment 0.188 0.19864 0.6203 0.05 0.064904 0.2174 0.125 0.12155 0.434 0.7343 0.9322 3552652 ACon1_001160 C[C@@H]1C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@]4(C)[C@H](CCC=C4C)[C@@]1(C)CC[C@](C)(O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K01 compound treatment 0.059 0.069639 0.2175 0.375 0.3899 1.3063 0.2 0.19655 0.7018 1.2849 0.8573 3554770 ACon1_001161 COc1c(O)cc2C(Oc3cc4C(O)C(C)OC(=O)c4c(O)c3OC)C(C)OC(=O)c2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K02 compound treatment 0.059 0.069639 0.2175 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.3422 -0.5193 3558741 ACon1_001162 C[C@@]1(CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=C)CCC12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K03 compound treatment 0.118 0.12864 0.4017 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.4568 0.8038 3558575 ACon1_001163 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@@]45CCC(C)(C)CC5C6=CCC7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]6(C)CC4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K04 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.25 0.24655 0.8803 0.7845 0.7948 3553892 ACon1_001164 CC1[C@@H]2CC[C@@]3(C)[C@H](O)C[C@H](O)C(=C)C3[C@H]2OC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K05 compound treatment 0.278 0.28864 0.9014 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.9967 0.8101 3558807 ACon1_001165 C[C@H]1[C@@H]2CC/C(=C/C[C@H](O)/C(=C/[C@H]2OC1=O)/C)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K06 compound treatment 0.059 0.069639 0.2175 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 -0.0558 -0.15 3552732 ACon1_001166 C[C@@H]1N2[C@H]3N(C1=O)c4ccccc4[C@@]3(O)C[C@@H]5C(=O)N[C@]2(C)c6nc7ccccc7c(=O)n56 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K07 mock treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.1738 -0.5366 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K08 mock treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0332 0.126 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K09 compound treatment -0.312 -0.30136 -0.9411 -0.375 -0.3601 -1.2064 -0.267 -0.27045 -0.9657 -1.7974 -0.9934 3558702 ACon1_001167 CC(=CCC/C(=C/CC/C(=C/CC\C(=C\COC(=O)C)\COC(=O)C)/C)/C(=O)O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K10 compound treatment -0.118 -0.10736 -0.3353 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.5518 -0.9882 3558881 ACon1_001168 COc1cc(ccc1O)[C@H]2Oc3c(cc(CCCO)cc3O)[C@@H]2CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K11 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.4485 -0.8779 3558728 ACon1_001169 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C(=O)CCc4ccc(O)cc4)c2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K12 compound treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 0.25 0.24655 0.8803 1.1235 0.9641 3558883 ACon1_001170 COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3occc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K13 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.357 0.35355 1.2624 0.6651 0.5222 3558821 ACon1_001171 OCC1OC(OC2CC3C(C4OC(=O)C(=C)C4C(O)CC3=C)C2=C)C(O)C(OC(=O)/C=C/c5ccc(O)c(O)c5)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K14 compound treatment 0.333 0.34364 1.0731 -0.294 -0.2791 -0.9351 -0.125 -0.12845 -0.4586 -0.1851 -0.1238 3558928 ACon1_001172 CC(C)C1C(OC(=O)/C=C/c2ccccc2)C3OC1CC(C)(O)C(O)CCC3(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K15 mock treatment 0.059 0.069639 0.2175 0.053 0.067904 0.2275 0.133 0.12955 0.4626 0.524 0.9365 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K16 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K17 compound treatment 0.125 0.13564 0.4236 0.412 0.4269 1.4303 0.214 0.21055 0.7518 1.5044 0.9006 3558508 ACon1_001173 CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)/C=C/C(C)C(=O)C2(O)C[C@@](C)(OC(=O)C)[C@H](OC(=O)C)C2[C@H]3OC(=O)CC[C@]31OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K18 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 0.25 0.24655 0.8803 0.2332 0.2292 3558941 ACon1_001174 CC(C)CC(=O)c1c(O)cc(O)cc1OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K19 compound treatment -0.111 -0.10036 -0.3134 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.0534 0.0712 3558693 ACon1_001175 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)(O)C(C)Cl)C1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K20 compound treatment -0.059 -0.048361 -0.151 -0.125 -0.1101 -0.3689 -0.25 -0.25345 -0.905 -0.8226 -0.8319 3558988 ACon1_001176 CCCCCC(O)CC(O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K21 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.5272 0.9342 3559019 ACon1_001177 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C8[C@@H]9CC(C)(C)CC[C@@]9(CC[C@]87C)C(=O)O)[C@]5(C)CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K22 compound treatment -0.118 -0.10736 -0.3353 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.4291 -0.8272 3559027 ACon1_001178 CC(=O)OC[C@]1(O)C[C@@]2(C[C@H]1CC[C@H]23)CC[C@@H]4[C@@](C)(CCC[C@@]34C)C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K23 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.1951 0.3984 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 K24 mock treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.4774 0.4597 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L01 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.059 0.05555 0.1983 -0.0628 -0.1527 3554154 ACon1_001179 CCC(C)c1cnc(Cc2ccccc2)c(=O)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L02 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.059 0.05555 0.1983 0.3772 0.9973 3557616 ACon1_001180 COc1cc(cc(OC)c1O)C2C(COC3OCC(O)C(O)C3O)C(CO)Cc4cc(OC)c(O)c(OC)c24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L03 compound treatment 0.056 0.066639 0.2081 0.444 0.4589 1.5375 0.059 0.05555 0.1983 1.1223 0.7175 3554516 ACon1_001181 CO[C@H]1C(=O)Nc2ccc(/C=C/C3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c4ccc(OC)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L04 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 0.75 0.74655 2.6656 1.9352 0.7127 3559072 ACon1_001182 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L05 compound treatment -0.059 -0.048361 -0.151 -0.211 -0.1961 -0.657 -0.312 -0.31545 -1.1263 -1.1168 -0.8508 3557828 ACon1_001183 Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L06 compound treatment 0.105 0.11564 0.3611 -0.214 -0.1991 -0.667 -0.118 -0.12145 -0.4336 -0.427 -0.4887 2095398 ACon1_001184 CC(=CCCC1(C)Oc2ccc3c4cc(C)c(O)cc4[nH]c3c2C=C1)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L07 mock treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 -0.111 -0.11445 -0.4086 0.0122 0.0218 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L08 mock treatment -0.167 -0.15636 -0.4883 -0.033 -0.018096 -0.0606 0.0 -0.0034497 -0.0123 -0.324 -0.6583 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L09 compound treatment 0.0 0.010639 0.0332 0.222 0.2369 0.7937 0.059 0.05555 0.1983 0.5919 0.723 3558935 ACon1_001185 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(OC)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L10 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 3558649 ACon1_001186 CC1=CCC2C(C)(C)CCC[C@]2(C)[C@]31CC[C@](C)(CC(=O)O)O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L11 compound treatment -0.125 -0.11436 -0.3571 0.188 0.2029 0.6798 -0.312 -0.31545 -1.1263 -0.464 -0.3404 3557542 ACon1_001187 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)c(C4C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)c(O)c6)c3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L12 compound treatment -0.187 -0.17636 -0.5508 -0.059 -0.044096 -0.1477 -0.187 -0.19045 -0.68 -0.7959 -0.8968 3558613 ACon1_001188 OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L13 compound treatment -0.059 -0.048361 -0.151 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.3885 -0.7308 3558939 ACon1_001189 CC(=O)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L14 compound treatment -0.125 -0.11436 -0.3571 -0.235 -0.2201 -0.7374 0.118 0.11455 0.409 -0.3958 -0.4322 3558993 ACon1_001190 CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L15 mock treatment -0.333 -0.32236 -1.0067 0.25 0.2649 0.8875 0.118 0.11455 0.409 0.1673 0.1193 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L16 mock treatment 0.059 0.069639 0.2175 0.053 0.067904 0.2275 -0.118 -0.12145 -0.4336 0.0065 0.0122 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L17 compound treatment 0.111 0.12164 0.3799 0.211 0.2259 0.7568 0.059 0.05555 0.1983 0.7708 0.8862 3559131 ACon1_001191 C[C@@]1(CCC[C@@]2(C)C3CCC4CC3(C[C@@]4(O)CO)CCC12)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L18 compound treatment 0.105 0.11564 0.3611 -0.211 -0.1961 -0.657 0.059 0.05555 0.1983 -0.0563 -0.0726 3559237 ACon1_001192 O[C@H]1[C@@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)c(O)cc(O)c2C1=O)c6ccc(O)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L19 compound treatment -0.111 -0.10036 -0.3134 -0.174 -0.1591 -0.533 -0.176 -0.17945 -0.6407 -0.8586 -0.9643 3559639 ACon1_001193 CC(=O)/C=C(\O)/C=C/c1ccc(O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L20 compound treatment -0.105 -0.094361 -0.2947 -0.097 -0.082096 -0.275 -0.118 -0.12145 -0.4336 -0.5793 -0.9784 3554658 ACon1_001194 COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)c(O)c3)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L21 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.176 0.17255 0.6161 0.3027 0.4774 3557983 ACon1_001195 CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L22 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.3541 0.5501 3554257 ACon1_001196 CCCCC[C@@H]1OC2=C([C@H](O)[C@]1(C)O)C(=O)N(OC)C2=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L23 mock treatment -0.176 -0.16536 -0.5164 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.1546 -0.2671 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 L24 mock treatment -0.125 -0.11436 -0.3571 -0.111 -0.096096 -0.3219 -0.059 -0.06245 -0.223 -0.5208 -0.9826 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M01 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.3835 -0.6944 2110684 ACon1_001197 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43C=O)OC(=O)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M02 compound treatment -0.056 -0.045361 -0.1417 0.533 0.5479 1.8356 0.071 0.06755 0.2412 1.1173 0.6017 3558775 ACon1_001198 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M03 compound treatment 0.063 0.073639 0.23 0.722 0.7369 2.4688 0.0 -0.0034497 -0.0123 1.551 0.6255 3557303 ACon1_001199 COc1cc(O)cc2CC(C)OC(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M04 compound treatment 0.267 0.27764 0.867 0.077 0.091904 0.3079 0.265 0.26155 0.9339 1.2175 0.9287 3558815 ACon1_001200 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M05 compound treatment 0.2 0.21064 0.6578 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 0.2492 0.29 3553725 ACon1_001201 CC(CO)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2OC(=O)C(CN3CCCC3C(=O)O)[C@@H]21)/CO)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M06 compound treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.4598 -0.9581 3558829 ACon1_001202 CC1CCCC2=CC(OC2=O)C(C)(C)CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M07 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3106 0.7922 3558899 ACon1_001203 CC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M08 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.4315 0.6374 3558868 ACon1_001204 CC(=O)CCCCCCCc1[nH]c2ccccc2c(=O)c1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M09 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.1549 0.2951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M10 mock treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 -0.071 -0.07445 -0.2658 0.1518 0.2695 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M11 compound treatment -0.267 -0.25636 -0.8006 -0.133 -0.1181 -0.3957 -0.2 -0.20345 -0.7264 -1.1101 -0.9643 3558753 ACon1_001205 CC(=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)c4ccc(O)cc4O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M12 compound treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.3 0.5458 3558895 ACon1_001206 C[C@H]1O[C@@H](OC(C)(C)C2CCC(=CC2)C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M13 mock treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.2982 0.6002 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M15 compound treatment 0.059 0.069639 0.2175 0.235 0.2499 0.8373 0.077 0.07355 0.2626 0.7606 0.8413 3558864 ACon1_001207 C/C(=C\CC[C@@](C)(O)C=C)/C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C[C@@]13OC(=O)\C(=C\CC[C@](C)(O)C=C)\C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M16 compound treatment 0.25 0.26064 0.8139 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.6406 0.736 3558691 ACon1_001208 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(=C)CO)C1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M17 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.214 0.21055 0.7518 0.9985 0.9761 3558897 ACon1_001209 CC(C)C(=O)OCC(O)(COC(=O)C(C)C)c1ccc(C)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M18 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3197 -0.5386 3558942 ACon1_001210 CC1=CCC(CC1)C(C)(C)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M19 compound treatment -0.077 -0.066361 -0.2072 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.421 -0.7651 3553659 ACon1_001211 CC(C)CCCC/C=C\CCCCCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M20 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.5799 -0.9838 3558700 ACon1_001212 CC(=O)OC/C=C(\C)/CC/C=C(\C)/C(C/C=C(\CC/C=C(\C)/COC(=O)C)/C(=O)O)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M21 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.3161 0.565 3614729 ACon1_001213 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M22 compound treatment -0.357 -0.34636 -1.0816 -0.5 -0.4851 -1.6252 -0.286 -0.28945 -1.0335 -2.1595 -0.9776 3559009 ACon1_001214 CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M23 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 -0.067 -0.07045 -0.2515 0.1546 0.2083 3558724 ACon1_001215 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2OC(=O)/C=C/c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 M24 compound treatment -0.214 -0.20336 -0.6351 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 -0.0045 -0.005 3558423 ACon1_001216 C[C@]1(CCC[C@@]2(C)C3CCC4CC3(CC4=C)CCC12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N01 compound treatment 0.214 0.22464 0.7015 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.1265 -0.1102 1000005 ACon1_001217 CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N02 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.133 0.12955 0.4626 -0.0466 -0.063 2119184 ACon1_001218 CC(=CCC/C(=C/Cc1cc2ccc(=O)oc2cc1O)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N03 compound treatment 0.267 0.27764 0.867 -0.263 -0.2481 -0.8312 0.0 -0.0034497 -0.0123 0.0136 0.0113 3553469 ACon1_001219 CC(C)(O)C1=CC23CC[C@H]4[C@@](C)(CCC[C@]4(C)C3C[C@@H]1OO2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3614731 ACon1_001220 CC1=C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N05 compound treatment 0.313 0.32364 1.0107 -0.067 -0.052096 -0.1745 0.118 0.11455 0.409 0.7189 0.6511 3558777 ACon1_001221 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5C6CC(C)(C)CC[C@@]6(CC[C@]54C(=O)O)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N06 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3386 -0.9796 3559649 ACon1_001222 Oc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N07 compound treatment -0.057 -0.046361 -0.1448 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 -0.0627 -0.1533 3553701 ACon1_001223 CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N08 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.2239 0.4258 3557653 ACon1_001224 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N09 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.4905 -0.7805 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N10 mock treatment 0.625 0.63564 1.985 0.375 0.3899 1.3063 0.333 0.32955 1.1767 2.5796 0.9728 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N11 compound treatment 0.267 0.27764 0.867 0.188 0.2029 0.6798 0.2 0.19655 0.7018 1.2982 0.9938 3559029 ACon1_001225 CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N12 compound treatment 0.133 0.14364 0.4486 0.235 0.2499 0.8373 0.188 0.18455 0.6589 1.1228 0.9713 1077975 ACon1_001226 COc1cc(CCC(=O)O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N13 mock treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 -0.121 -0.3108 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N14 mock treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 -0.25 -0.25345 -0.905 -0.2226 -0.1947 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N15 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 0.0022 0.0036 2060475 ACon1_001227 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N16 compound treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -0.763 -0.8719 3558625 ACon1_001228 COc1c(O)cc(cc1O)c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N17 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 3559125 ACon1_001229 COc1ccc(cc1OC)C2OCC3[C@@H](OCC23)c4ccc(OC)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N18 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 0.1255 0.1718 3559207 ACon1_001230 CC1(C)C(O)CCC2(C)C3CCC4CC3(CCC12)C=C4CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N19 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.4556 0.7902 3559663 ACon1_001231 CC(=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N20 compound treatment -0.333 -0.32236 -1.0067 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.5539 -0.9945 3559567 ACon1_001232 COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCc3ccoc3)C(=CC[C@@H]12)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3558313 ACon1_001233 COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N22 compound treatment 1.176 1.1866 3.418 1.188 1.2029 3.6976 0.486 0.48255 1.723 5.1029 0.9588 3554671 ACon1_001234 COC(=O)C1=C2C(Oc3cc(CO)cc(O)c3C2=O)C(O)C=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N23 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.5832 0.6789 3558632 ACon1_001235 C/C=C(\C)/C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 N24 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.3376 -0.6837 3559148 ACon1_001236 OCC1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O[C@H]5OC[C@](O)(CO)[C@H]5O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O01 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.7498 0.7624 3559908 ACon1_001237 CC1(CO)Oc2cc(O)c3c(=O)c(coc3c2C=C1)c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O02 compound treatment 0.188 0.19864 0.6203 -0.167 -0.1521 -0.5096 -0.067 -0.07045 -0.2515 -0.0813 -0.0966 3558779 ACon1_001238 C[C@H](C[C@@H](O)[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)C3CC[C@]12C)C(C)(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O03 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.4383 0.753 3553208 ACon1_001239 CC(=O)c1cc(C)c(O)c(COC2OC(CO)C(O)C(O)C2O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O04 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3799 0.6103 3558817 ACon1_001240 C[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@]2(C)CO)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O05 compound treatment -0.187 -0.17636 -0.5508 -0.214 -0.1991 -0.667 -0.133 -0.13645 -0.4872 -0.9844 -0.9915 3558838 ACon1_001241 COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O06 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 3558830 ACon1_001242 CC(=O)OC1/C=C(/CCC=C(C)C(=O)C=CC1(C)C)\C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.231 0.22755 0.8125 0.5171 0.6347 3554193 ACon1_001243 CCC[C@H]1C[C@H]2OC(=O)c3c(O)c(OC)c(OC)cc3[C@H]2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O08 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 0.2249 0.2873 3558870 ACon1_001244 CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O09 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.086 -0.2314 3614735 ACon1_001245 OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O10 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.04 0.03655 0.1305 0.3381 0.9728 3558880 ACon1_001246 CC1OC(OC2C(O)C(O)C(OC2Oc3cc(O)c4c(=O)cc(oc4c3)c5ccc(O)c(O)c5)C(=O)O)C(O)C(O)C1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O11 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.3629 -0.6997 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O12 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O13 compound treatment -0.2 -0.18936 -0.5914 0.067 0.081904 0.2744 -0.267 -0.27045 -0.9657 -0.7405 -0.6356 3558794 ACon1_001247 CCCCCCCCCCCC(O)CC(=O)OCC(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O14 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3963 0.7588 3555946 ACon1_001248 OC1CCC(O)(C(=O)O)C1(O)C(=O)OCc2cc(O)ccc2OC3OC(COC(=O)c4ccccc4)C(O)C(O)C3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O15 compound treatment -0.125 -0.11436 -0.3571 0.833 0.8479 2.8407 0.0 -0.0034497 -0.0123 1.4268 0.4983 3558871 ACon1_001249 CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O16 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.077 0.07355 0.2626 0.07 0.2209 3558697 ACon1_001250 COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)/C(=C/C)/C)C1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O17 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.0693 -0.1473 3558900 ACon1_001251 CCC(C)C(=O)OCC1(CO1)c2ccc(C)cc2OC(=O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O18 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.5541 -0.9822 3557674 ACon1_001252 OC1COC(Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O19 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.091 0.08755 0.3126 -0.1332 -0.2029 3558944 ACon1_001253 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O20 compound treatment 0.267 0.27764 0.867 0.118 0.1329 0.4453 0.071 0.06755 0.2412 0.8969 0.8933 3559017 ACon1_001254 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O21 compound treatment 0.467 0.47764 1.4916 0.25 0.2649 0.8875 0.125 0.12155 0.434 1.6242 0.9078 3555821 ACon1_001255 OC(=O)C(CCCCCCOC(=O)C(=O)OCCCCCCC(C(=O)O)C(=C)C(=O)O)C(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O22 compound treatment -0.286 -0.27536 -0.8599 -0.286 -0.2711 -0.9082 -0.077 -0.08045 -0.2872 -1.1867 -0.9247 3559011 ACon1_001256 CCCCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O23 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.3155 0.5508 3558726 ACon1_001257 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c3c(O)cc(O)c4c(=O)cc(oc34)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 O24 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1868 0.4014 3557891 ACon1_001258 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)CC(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P01 compound treatment -1.0 -0.98936 -3.0897 -0.647 -0.6321 -2.1177 0.063 0.05955 0.2126 -2.8837 -0.7686 1104287 ACon1_001259 CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P02 compound treatment 0.278 0.28864 0.9014 0.471 0.4859 1.6279 -0.111 -0.11445 -0.4086 1.2244 0.6427 3559023 ACon1_001260 CC(=C)C(=O)OC1CC(CO)CCC/C(=C/C2OC(=O)C(=C)C21)/CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P03 compound treatment -0.118 -0.10736 -0.3353 -0.042 -0.027096 -0.0908 -0.062 -0.06545 -0.2337 -0.3809 -0.9099 3558101 ACon1_001261 COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P04 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 -0.2007 -0.3945 3554885 ACon1_001262 COc1cc(ccc1O)C2Oc3c(C2CO)c(ccc3O)[C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P05 compound treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 0.176 0.17255 0.6161 0.6242 0.8934 1034727 ACon1_001263 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P06 compound treatment -0.353 -0.34236 -1.0692 -0.105 -0.090096 -0.3018 0.125 0.12155 0.434 -0.541 -0.4536 3559423 ACon1_001264 OCC(Cc1ccc2OCOc2c1)C(CO)Cc3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P07 compound treatment -0.167 -0.15636 -0.4883 0.111 0.1259 0.4218 -0.067 -0.07045 -0.2515 -0.1836 -0.2651 1096015 ACon1_001265 CC12CC(O)CC(C)(C)C2=CC(=O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P08 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.333 0.32955 1.1767 0.8492 0.7043 1115322 ACon1_001266 COc1ccn(C)c(=O)c1C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P09 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.1466 -0.2614 3558968 ACon1_001267 O[C@@H]1Cc2c(O)cc3O[C@]4(Oc5cc(O)cc(O)c5[C@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)c(O)c6)c7ccc(O)cc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P10 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.0508 0.1905 288 ACon1_001268 C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P11 mock treatment -0.25 -0.23936 -0.7475 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.6679 -0.8304 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P12 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 -0.071 -0.1663 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P13 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.4127 -0.8304 3558980 ACon1_001269 C/C(=C\C(=O)O)/CCC1C(=C)CCC2C(C)(CO)CCCC12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P14 compound treatment -0.187 -0.17636 -0.5508 -0.312 -0.2971 -0.9954 -0.222 -0.22545 -0.805 -1.3574 -0.974 3558996 ACon1_001270 CCCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P15 compound treatment -0.176 -0.16536 -0.5164 0.125 0.1399 0.4687 -0.25 -0.25345 -0.905 -0.55 -0.4814 3555936 ACon1_001271 Oc1ccc(/C=C/c2cc3O[C@H]([C@@H](c3c(O)c2)c4cc5O[C@@H]([C@H](c5c(O)c4)c6cc(O)cc(O)c6)c7ccc(O)c(O)c7)c8ccc(O)cc8)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P16 compound treatment 0.294 0.30464 0.9514 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 0.2149 0.2069 3559197 ACon1_001272 CO/C(=C\1/OC(=O)C=C1OC)/[C@@H]2O[C@H]2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P17 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1155 0.2424 3559114 ACon1_001273 COc1ccc(cc1OC)[C@H]2OC[C@@H]3[C@H](OC[C@H]23)c4ccc5OCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P18 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 -0.1894 -0.7059 1025510 ACon1_001274 COc1ccc(cc1OC)C2OCC3(O)C(OCC23)c4ccc(OC)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P19 compound treatment -0.176 -0.16536 -0.5164 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.5126 -0.8787 2141039 ACon1_001275 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P20 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.3309 -0.6851 3552212 ACon1_001276 C[C@@H]([C@@H]1CC[C@@](C)(O1)C=C)C(=O)CC=C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P21 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.0555 -0.1822 3552101 ACon1_001277 C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P22 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 0.0082 0.0159 3558924 ACon1_001278 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P23 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.2304 0.3658 3557752 ACon1_001279 OCC1OC(Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2293 P24 compound treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 0.188 0.18455 0.6589 0.0659 0.0849 1102176 ACon1_001280 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A01 compound treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.1824 -0.2772 3616000 ACon1_001921 COC(=O)C12CC3CC(C(C)O)C2N(C3)CCc4c1[nH]c5cc(OC)ccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A02 compound treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.5194 -0.7226 3616002 ACon1_001922 C/C(=C\CC(C)(C)\C=C\Cc1ccoc1)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A03 compound treatment -0.039 -0.028361 -0.0886 -0.25 -0.2351 -0.7876 -0.143 -0.14645 -0.5229 -0.8078 -0.8507 3553562 ACon1_001923 CC(C)C1C(O)C2C(CCC(=O)C)C2(C)CC1OC(=O)/C=C/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A04 compound treatment 4.321 4.3316 5.3306 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 2.8156 0.5272 3616008 ACon1_001924 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CO)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A05 compound treatment -0.187 -0.17636 -0.5508 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 -0.2988 -0.4697 3554100 ACon1_001925 CCC(=O)OC1C(C)CC2(OC(=O)C)C1C(OC(=O)C)C3(CO3)CCC4C(/C=C(\C)/C2=O)C4(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A06 compound treatment 0.067 0.077639 0.2425 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 0.0128 0.0399 3616012 ACon1_001926 COc1c(C2OCC(O)C(O)C2O)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(C)C(O)C(O)C5O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A07 compound treatment -0.8 -0.78936 -2.4651 -0.429 -0.4141 -1.3873 -0.533 -0.53645 -1.9154 -3.3301 -0.9748 3616015 ACon1_001927 CCC/C=C/C(=O)O[C@H]1CC(C)(C)CC2[C@]34CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O[C@@H]%10OC[C@](O)(CO)[C@H]%10O)[C@H]7O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)C(=O)O)C(C)(C)C6CC[C@@]5(C)[C@]4(C)C[C@@H](OC(=O)C)[C@]21[C@H](O)O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A08 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 14.786 14.783 7.3946 3.9623 0.5351 3616020 ACon1_001928 C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(oc3c2)c7ccc(O)cc7)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A09 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.429 0.42555 1.5194 1.6279 0.9164 3616025 ACon1_001929 CC1CC(=O)C2C34OC4(C(O)CC2(O)C1)C(O)c5c(O)cccc5C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A10 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 3558789 ACon1_001930 OCC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(CO)OC3Oc4c(oc5cc(O)cc(O)c5c4=O)c6ccc(O)c(O)c6)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A11 compound treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.0429 0.0709 3616030 ACon1_001931 OCC1OC(C(O)C(O)C1OC2OCC(O)(CO)C2O)c3c(O)cc4OC(C(C(=O)c4c3O)c5c(oc6cc(O)cc(O)c6c5=O)c7ccc(O)cc7)c8ccc(O)cc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A12 compound treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.1836 -0.3927 3616033 ACon1_001932 OCC1OC(C(O)C(O)C1O)c2c(O)cc3occc(=O)c3c2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A13 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3541 -0.6804 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A14 mock treatment 0.059 0.069639 0.2175 0.533 0.5479 1.8356 -0.067 -0.07045 -0.2515 1.0401 0.5576 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A15 compound treatment -0.062 -0.051361 -0.1604 -0.261 -0.2461 -0.8245 0.071 0.06755 0.2412 -0.4294 -0.4913 3616036 ACon1_001933 OC[C@H]1O[C@@H](Oc2ccc3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O[C@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A16 compound treatment 0.267 0.27764 0.867 0.462 0.4769 1.5978 0.071 0.06755 0.2412 1.5623 0.852 3616041 ACon1_001934 CCN1C[C@]2(C)CC[C@H](OC)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A17 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3616047 ACon1_001935 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A18 compound treatment 0.105 0.11564 0.3611 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 0.1 0.1637 3552637 ACon1_001936 C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A19 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5388 0.7503 3616054 ACon1_001937 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C)c2)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A20 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.4426 -0.7214 3559850 ACon1_001938 OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A21 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.357 0.35355 1.2624 0.8987 0.6969 599 ACon1_001939 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A22 compound treatment 0.2 0.21064 0.6578 0.313 0.3279 1.0986 0.143 0.13955 0.4983 1.3017 0.9474 3554279 ACon1_001940 CCCCCCC(C(=O)O)C(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A23 compound treatment -0.187 -0.17636 -0.5508 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.4162 -0.7263 3616064 ACon1_001941 COc1cc(oc(=O)c1C)/C(=C/C(C)(O)C(C)O)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 A24 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.4217 0.9984 1099693 ACon1_001942 CC(C)(O)C(O)COc1c2occc2cc3ccc(=O)oc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B01 compound treatment -0.187 -0.17636 -0.5508 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.1152 0.1488 3498385 ACon1_001943 COC(=O)C1C(O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B02 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.2691 0.6026 3554822 ACon1_001944 COc1cc(=O)oc(C(C)C(C)O)c1CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B03 compound treatment 0.375 0.38564 1.2043 -0.167 -0.1521 -0.5096 0.2 0.19655 0.7018 0.8063 0.5433 3616073 ACon1_001945 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)C2[C@]1(C)O)C(=O)OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B04 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.512 -0.6446 3559763 ACon1_001946 OC[C@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B05 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.654 0.8435 3616080 ACon1_001947 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)C)[C@H](OC(=O)/C=C/c6ccccc6)[C@H]1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B06 compound treatment 0.471 0.48164 1.5041 0.467 0.4819 1.6145 0.25 0.24655 0.8803 2.3088 0.9718 3553933 ACon1_001948 CC1=CC(=O)C2=C(C)CCC3[C@H](OC(=O)C3=C)[C@@]12O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B07 compound treatment 0.214 0.22464 0.7015 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.9788 0.9201 3616087 ACon1_001949 COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c5ccccc5)C6(C)C(O)(CCC64O)C(=O)C)C2)OC(C)C1OC7CC(OC)C(OC8OC(C)C(O)C(OC)C8O)C(C)O7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B08 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 -0.071 -0.07445 -0.2658 0.4022 0.4997 3553383 ACon1_001950 CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C3(O)C=CCCC3=O)[C@H](OC(=O)C)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B09 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.5341 0.6763 3554520 ACon1_001951 CO[C@H]1C(O[C@@H]2C[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@]3(O)O[C@H]12)C(=O)OC)n4cnc5c(N)ncnc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B10 compound treatment -0.062 -0.051361 -0.1604 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -0.7525 -0.9101 1011613 ACon1_001952 Oc1cc(=O)oc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B11 compound treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.5615 -0.8055 2095401 ACon1_001953 CC(=CCCC1(C)Oc2c(C)cc3c4ccc(O)cc4[nH]c3c2C=C1)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B12 compound treatment -0.125 -0.11436 -0.3571 -0.111 -0.096096 -0.3219 -0.125 -0.12845 -0.4586 -0.6569 -0.9885 3558299 ACon1_001954 OCCCc1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B13 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B14 mock treatment 0.063 0.073639 0.23 0.294 0.3089 1.0349 0.2 0.19655 0.7018 1.1355 0.8931 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B15 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.214 0.21055 0.7518 0.8374 0.9149 1000142 ACon1_001955 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B16 compound treatment -0.176 -0.16536 -0.5164 0.067 0.081904 0.2744 0.067 0.06355 0.2269 -0.0087 -0.0139 3011353 ACon1_001956 Oc1ccccc1C(=O)/C=C/c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B17 compound treatment 0.438 0.44864 1.4011 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.701 0.4965 909 ACon1_001957 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B18 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.446 -0.7515 1020611 ACon1_001958 Oc1cccc2oc(cc(=O)c12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B19 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 3557567 ACon1_001959 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](CO)C=C[C@@H]31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B20 compound treatment 0.214 0.22464 0.7015 0.125 0.1399 0.4687 0.071 0.06755 0.2412 0.8149 0.9287 3559544 ACon1_001960 C[C@H]1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B21 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1197 -0.2212 3557523 ACon1_001961 C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B22 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.286 0.28255 1.0089 1.3691 0.9645 3177322 ACon1_001962 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B23 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.7967 0.9998 3054971 ACon1_001963 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 B24 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.7493 0.8112 3557449 ACon1_001964 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C01 compound treatment 0.087 0.097639 0.3049 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.5694 0.9518 3616105 ACon1_001965 COc1ccc2OC3CCN(C3C(=O)NC(Cc4ccccc4)C(=O)N/C=C\c1c2)C(=O)C(NC(=O)C(C)N(C)C)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C02 compound treatment 0.235 0.24564 0.7671 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.9482 0.8082 1034726 ACon1_001966 COc1ccc(cc1)c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C03 compound treatment 0.176 0.18664 0.5829 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.7465 0.9519 3557683 ACon1_001967 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C04 compound treatment -0.176 -0.16536 -0.5164 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 -0.544 -0.62 3616115 ACon1_001968 COc1cc(ccc1O)c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c(O)c3c(=O)c2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C05 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 -0.071 -0.07445 -0.2658 0.642 0.6351 3555406 ACon1_001969 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4/C(=C/c5cnc[nH]5)/C(=O)N[C@]143)C(C)(C)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C06 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3582 0.6122 3616121 ACon1_001970 CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC2OC(CO)C(O)C(O)C2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C07 compound treatment -0.562 -0.55136 -1.7218 -0.471 -0.4561 -1.5281 -0.2 -0.20345 -0.7264 -2.2957 -0.951 3616123 ACon1_001971 C/C=C(/C)\C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3([C@H](O)O[C@@]45CCC6[C@@]7(C)CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O[C@@H]%11OC[C@](O)(CO)[C@H]%11O)[C@H]8O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12O)C(=O)O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)C[C@H]3O)C4CC1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C08 compound treatment 0.313 0.32364 1.0107 0.188 0.2029 0.6798 0.071 0.06755 0.2412 1.1153 0.8982 3616129 ACon1_001972 CCCC(O)/C(=C/C1=C(C(=O)CC(CC(=O)O)OC(=O)N)C(=O)c2cccc(O)c2C1=O)/CC(C(=O)O)[N+](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C09 compound treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 -0.2 -0.20345 -0.7264 -0.3694 -0.3908 3616135 ACon1_001973 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C10 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 1076495 ACon1_001974 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C11 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0582 0.1997 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C12 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C13 compound treatment 0.0 0.010639 0.0332 0.375 0.3899 1.3063 0.067 0.06355 0.2269 0.9044 0.6819 3616143 ACon1_001975 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C14 compound treatment 0.118 0.12864 0.4017 -0.312 -0.2971 -0.9954 -0.067 -0.07045 -0.2515 -0.488 -0.4426 3616150 ACon1_001976 CCCCCCC(=O)OC1OC(CO)C(O)C2OCC(COC12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C15 mock treatment 0.059 0.069639 0.2175 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.5109 0.7157 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C16 mock treatment -0.062 -0.051361 -0.1604 -0.187 -0.1721 -0.5766 -0.071 -0.07445 -0.2658 -0.579 -0.8841 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C17 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.5081 0.804 3616151 ACon1_001977 C/C=C(/C)\C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](OC(=O)C)[C@@H](O)[C@@]12COC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C18 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.6215 0.7375 3557642 ACon1_001978 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@H](O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@@]78OC[C@]9(C8CC(C)(C)C[C@@H]9OC(=O)C)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C19 compound treatment -0.059 -0.048361 -0.151 -0.235 -0.2201 -0.7374 -0.182 -0.18545 -0.6622 -0.8952 -0.893 1147 ACon1_001979 COc1c2ccoc2cc3oc(=O)ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C20 compound treatment 0.0 0.010639 0.0332 -0.412 -0.3971 -1.3304 0.0 -0.0034497 -0.0123 -0.756 -0.5681 3558157 ACon1_001980 COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C21 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.5505 0.9512 3616160 ACon1_001981 CC1OC(OC2C(O)C(O)C(C)OC2OC3C(O)C(O)C(CO)OC3OC4C(O)C(OC(OC5CCC6(C)C(CCC7(C)C6CCC89OCC%10(CCC(C)(C)CC%109)C(O)CC87C)C5(C)C)C4OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C22 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3558367 ACon1_001982 C[C@@H]1C[C@H]2OC[C@@]3(C)CCC[C@](C)(C23)[C@@]1(O)CCc4ccoc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C23 compound treatment -0.333 -0.32236 -1.0067 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.9734 -0.806 3616165 ACon1_001983 COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2OC3C4O[C@]4(CO)[C@@H]5[C@H]3C=COC5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 C24 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.6381 0.9741 3557295 ACon1_001984 C/C=C/C1=CC(=O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D01 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 3616143 ACon1_001985 C/C(=C/CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C4(C)C)/COC7OC(CO)C(O)C(O)C7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D02 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.059 0.2177 3559089 ACon1_001986 OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)OC3COC(=O)c4cc(O)c(O)c(O)c4-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]1[C@@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D03 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 0.067 0.06355 0.2269 -0.144 -0.2577 3616174 ACon1_001987 OCC1OC(C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c3c(O)cc(O)c(C(=O)c4ccc(O)cc4)c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D04 compound treatment 0.176 0.18664 0.5829 0.05 0.064904 0.2174 0.118 0.11455 0.409 0.6982 0.9378 3559657 ACon1_001988 COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D05 compound treatment 0.471 0.48164 1.5041 0.01 0.024904 0.0834 0.188 0.18455 0.6589 1.297 0.7888 3616180 ACon1_001989 CC1C2C(CC3C4CC(O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C7CC(O)CCC7(C)C4CCC23C)OC81OCC(C)CC8O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D06 compound treatment 0.389 0.39964 1.248 0.211 0.2259 0.7568 0.529 0.52555 1.8765 2.2409 0.9426 3559746 ACon1_001990 COc1cc2N3[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCO[C@H]5CC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D07 compound treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0025 -0.0038 3553158 ACon1_001991 C[C@H]1OC(=O)[C@@]23C(=C)[C@]4(C)OC(=O)[C@@]31O[C@]5([C@@H]4O)C(=C)[C@@]6(CC[C@]25C)C=CC(=O)OC6(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D08 compound treatment -0.059 -0.048361 -0.151 -0.167 -0.1521 -0.5096 -0.125 -0.12845 -0.4586 -0.6462 -0.9205 3559359 ACon1_001992 O[C@@H]1CO[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D09 compound treatment -0.412 -0.40136 -1.2534 -0.562 -0.5471 -1.8329 -0.533 -0.53645 -1.9154 -2.8878 -0.9847 3616190 ACon1_001993 C/C=C/[C@H]1[C@@H](C=C(C)[C@H]2CC[C@H](C)C[C@H]12)C(=O)c3c(O)c(c[nH]c3=O)c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D10 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.187 -0.19045 -0.68 -0.2227 -0.3055 3554007 ACon1_001994 CC1CC2C=CC3COC(=O)C3(C)C2CC1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D11 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.4532 0.6434 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D12 mock treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.0056 -0.0061 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D13 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.0743 0.1431 3559637 ACon1_001995 COC(=O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CCC4(C)C3(C)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D14 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.2957 0.4237 3079231 ACon1_001996 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D15 mock treatment 0.059 0.069639 0.2175 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 0.5554 0.7052 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D16 mock treatment -0.118 -0.10736 -0.3353 -0.105 -0.090096 -0.3018 -0.25 -0.25345 -0.905 -0.8903 -0.8805 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D17 compound treatment 0.125 0.13564 0.4236 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 0.0632 0.1214 2838 ACon1_001997 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D18 compound treatment -0.235 -0.22436 -0.7007 -0.333 -0.3181 -1.0657 -0.176 -0.17945 -0.6407 -1.3897 -0.9737 3559519 ACon1_001998 C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C(=O)O)[C@@]1(C)CCc3ccoc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D19 compound treatment -0.647 -0.63636 -1.9873 -0.333 -0.3181 -1.0657 -0.176 -0.17945 -0.6407 -2.1326 -0.9097 1054601 ACon1_001999 Cc1cc2c3ccccc3[nH]c2c4C=CC(C)(C)Oc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D20 compound treatment 0.176 0.18664 0.5829 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.5865 0.7995 3559588 ACon1_002000 OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C/C(=C\CC1)/C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D21 compound treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.2991 -0.7851 3559469 ACon1_002001 CC1(C)CC2C1[C@@H](O)C/C(=C/CCC2=C)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D22 compound treatment 0.176 0.18664 0.5829 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 0.1002 0.1532 3557446 ACon1_002002 C[C@@]12C[C@H](O)C3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D23 compound treatment -0.133 -0.12236 -0.3821 -0.267 -0.2521 -0.8446 -0.133 -0.13645 -0.4872 -0.9895 -0.9449 3559627 ACon1_002003 CCCCCCCCC#CCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 D24 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.3008 0.5579 3557443 ACon1_002004 C[C@@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E01 mock treatment 0.133 0.14364 0.4486 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.2725 -0.269 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E02 mock treatment -0.061 -0.050361 -0.1573 -0.375 -0.3601 -1.2064 -0.133 -0.13645 -0.4872 -1.0686 -0.8154 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E03 compound treatment 0.133 0.14364 0.4486 0.731 0.7459 2.499 0.0 -0.0034497 -0.0123 1.6947 0.6675 3557620 ACon1_002005 COC(=O)C(=C)[C@]1(O[C@]2(C)CC1=O)[C@H](C[C@@]3(C)OC(=O)/C(=C/C)/[C@]3(O)CC2)OC(=O)C(=C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E04 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.533 0.52955 1.8908 1.5003 0.7492 3616208 ACon1_002006 OCC1OC(OC2OC=C(C(CC(=O)O)C2C=C)C(=O)O)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E05 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 -0.2346 -0.7428 3616212 ACon1_002007 OC1C(O)C(COC(=O)/C=C/c2ccc(O)cc2)OC(OC(=O)/C=C/c3ccc(O)c(O)c3)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E06 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.2847 0.4483 3558000 ACon1_002008 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccccc6)[C@H](OC(=O)/C=C/c7ccccc7)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E07 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.3175 0.5988 3555029 ACon1_002009 COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E08 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 -0.2346 -0.7428 3616218 ACon1_002010 CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(oc3c2)c5ccc(O)cc5)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E09 mock treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.4445 0.8051 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E10 mock treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.214 0.21055 0.7518 0.8437 0.9236 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E11 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0753 0.125 3616221 ACon1_002011 COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@H]43)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E12 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 3616227 ACon1_002012 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3616231 ACon1_002013 C/C(=C/CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C4(C)C)/CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E14 compound treatment 0.4 0.41064 1.2824 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.7621 0.5938 3614428 ACon1_002014 COC(=O)c1c(C)cc2CC3(Oc2c(C)c1=O)C(C)CCC(C(C)(C)O)C3(C)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E15 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.0525 -0.1156 3616237 ACon1_002015 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cccc(O)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E16 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 3616246 ACon1_002016 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)OC91CCC(C)CN9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E17 mock treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.7128 0.977 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E18 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1197 -0.2212 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E19 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.1898 0.6125 3616250 ACon1_002017 COc1cc(cc(O)c1OC)c2cc(O)c(OC)c(OC)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E20 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5611 0.8554 3554291 ACon1_002018 CCCCCCCC(=O)OC1C(OC(=O)/C(=C/C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3616255 ACon1_002019 CC[C@H]1C(=O)CC2C3CCC4C[C@@H](O)[C@]5(O)C[C@]4(CO5)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E22 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3747 -0.6763 3558178 ACon1_002020 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E23 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.5569 0.8445 3558962 ACon1_002021 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 E24 compound treatment -0.533 -0.52236 -1.6313 -0.625 -0.6101 -2.044 -0.467 -0.47045 -1.6798 -3.0917 -0.9947 3616265 ACon1_002022 CC(C)c1cc(O)c(C)c(c1O)c2c(C)c(O)cc(C(C)C)c2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F01 mock treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.4048 0.5599 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F02 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F03 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3799 0.6103 3616267 ACon1_002023 C[C@H]1O[C@@H](OC2CC3C(=CC2(C)C=C)CCC4C(C)(C)C(CCC34C)O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F04 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 -0.143 -0.14645 -0.5229 -0.6229 -0.9228 3559767 ACon1_002024 COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F05 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.2495 0.4374 3616273 ACon1_002025 C[C@H]1O[C@@H](OC(C)(CC/C=C(\C)/C(=O)O)C=C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F06 compound treatment -0.118 -0.10736 -0.3353 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.0423 -0.0975 1020610 ACon1_002026 Oc1ccc2oc(cc(=O)c2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F07 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3747 -0.6763 3616280 ACon1_002027 CC(=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(=O)O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F08 compound treatment 0.143 0.15364 0.4798 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.6624 0.796 3616283 ACon1_002028 CCCCOC(=O)C(N)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F09 mock treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2836 0.7955 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F10 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3009 0.8928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.4 0.39655 1.4159 0.9863 0.6862 3559302 ACon1_002029 CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C7CC(=C(C)C(=O)O7)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F12 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 -0.187 -0.19045 -0.68 -0.4471 -0.6455 3553842 ACon1_002030 CC1(C)[C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F13 compound treatment 0.0 0.010639 0.0332 -0.333 -0.3181 -1.0657 0.067 0.06355 0.2269 -0.4651 -0.4267 3559459 ACon1_002031 CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F14 compound treatment 0.063 0.073639 0.23 0.235 0.2499 0.8373 -0.133 -0.13645 -0.4872 0.3349 0.3364 3558542 ACon1_002032 COc1cc(/C=C/CO)ccc1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F15 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.2578 0.4571 3553373 ACon1_002033 CC(=O)OC[C@@]12CCC(=C[C@H]2O[C@@H]3[C@H](O)[C@@H](OC(=O)C)[C@@]1(C)[C@@]43CO4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F16 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.4524 0.8289 3559439 ACon1_002034 C/C=C(/C)\C(=O)OC1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F17 mock treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.534 0.965 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F18 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0672 0.2381 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F19 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.457 0.9931 3559364 ACon1_002035 COc1cc2[nH]c3ccccc3c2cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F20 compound treatment -0.071 -0.060361 -0.1885 0.125 0.1399 0.4687 -0.071 -0.07445 -0.2658 0.0083 0.0146 1308020 ACon1_002036 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F21 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.5225 0.8052 1112402 ACon1_002037 COc1ccc2ccc(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F22 compound treatment -0.105 -0.094361 -0.2947 0.0 0.014904 0.0499 0.412 0.40855 1.4587 0.7009 0.4707 3557454 ACon1_002038 C[C@@]12CCC3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F23 compound treatment -0.071 -0.060361 -0.1885 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0502 0.1459 3559628 ACon1_002039 CCCCCCCCC#CCCCCCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 F24 compound treatment -0.062 -0.051361 -0.1604 0.235 0.2499 0.8373 -0.062 -0.06545 -0.2337 0.2559 0.2895 3557444 ACon1_002040 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G01 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.0737 0.1418 3616293 ACon1_002041 CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C(=O)Nc4cccc(O)c43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G02 compound treatment -0.471 -0.46036 -1.4377 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -1.43 -0.8622 3558908 ACon1_002042 CC1(C)CCC[C@@]2(C)C1CC(=O)c3cc(O)c(O)cc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G03 mock treatment 0.118 0.12864 0.4017 -0.08 -0.065096 -0.2181 0.125 0.12155 0.434 0.3566 0.5657 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G04 mock treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 -0.267 -0.27045 -0.9657 -0.5018 -0.4976 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G05 compound treatment -0.016 -0.0053612 -0.0167 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.3784 0.7568 3557720 ACon1_002043 COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(oc2c1)c6ccc(O)c(O)c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G06 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.0698 0.2681 3616299 ACon1_002044 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G07 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 -0.045 -0.04845 -0.173 -0.2782 -0.9984 3616301 ACon1_002045 O[C@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G08 compound treatment 0.25 0.26064 0.8139 0.176 0.1909 0.6396 -0.143 -0.14645 -0.5229 0.5373 0.4633 3616305 ACon1_002046 CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G09 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.6722 0.7077 3553481 ACon1_002047 CC(C)(O)CCCC(C)(O)c1ccc(cc1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G10 compound treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.2 0.19655 0.7018 0.9376 0.9314 3616309 ACon1_002048 CC1OC(OC2C(O)C(O)C(OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3)OC2CO)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G11 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3558718 ACon1_002049 COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G12 compound treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.267 0.26355 0.941 0.4767 0.4635 3616313 ACon1_002050 CC1OC(OC2C(O)C(O)C(COC3OCC(O)C(O)C3O)OC2OC(=O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OC(C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(=O)O)C(O)C9O)C(C)(CO)C8CCC7(C)C6(C)CC4)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G13 compound treatment -0.118 -0.10736 -0.3353 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 -0.1881 -0.381 3616315 ACon1_002051 C[C@@H]1C[C@@H](OC(=O)C)C2[C@]3(C)CCC[C@]2(COC3=O)[C@@]1(O)CCc4ccoc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G14 compound treatment 0.188 0.19864 0.6203 -0.294 -0.2791 -0.9351 -0.2 -0.20345 -0.7264 -0.6011 -0.4497 3616319 ACon1_002052 C/C=C\C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)\C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G15 compound treatment 0.118 0.12864 0.4017 0.08 0.094904 0.318 -0.062 -0.06545 -0.2337 0.2806 0.4983 3616320 ACon1_002053 C[C@@H]([C@H]1CC[C@](C)(O1)C=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G16 compound treatment 0.176 0.18664 0.5829 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.6022 0.9015 3616324 ACon1_002054 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)OC81CCC(C)CN8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G17 compound treatment 0.059 0.069639 0.2175 -0.053 -0.038096 -0.1276 0.133 0.12955 0.4626 0.3189 0.6054 3616327 ACon1_002055 COc1cc(CC(CO)C(CO)Cc2cc(OC)c(O)c(c2)c3cc(CC(CO)C(CO)Cc4ccc(O)c(OC)c4)cc(OC)c3O)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3553093 ACon1_002056 C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]25[C@@H](/C=C/C[C@H](C)\C=C(/C)\[C@@H](O)C(=O)\C=C\C5=O)[C@@H]6O[C@@]61C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G19 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.0591 0.2123 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G20 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.4045 0.5943 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G21 compound treatment 0.0 0.010639 0.0332 -0.294 -0.2791 -0.9351 -0.2 -0.20345 -0.7264 -0.9401 -0.7936 3616329 ACon1_002057 CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G22 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.3087 0.5716 3616332 ACon1_002058 OC1COC(OCC2OC(O[C@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G23 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.063 0.05955 0.2126 0.4474 0.7833 3616337 ACon1_002059 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C)/C1CC(=O)OCC(O)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 G24 compound treatment -0.353 -0.34236 -1.0692 -0.176 -0.1611 -0.5397 -0.25 -0.25345 -0.905 -1.4514 -0.9669 3616341 ACon1_002060 COc1c(O)c(C(=O)/C=C\c2ccccc2)c(OC)c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H01 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3616345 ACon1_002061 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(O)OC4=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H02 compound treatment -0.062 -0.051361 -0.1604 -0.1 -0.085096 -0.2851 -0.125 -0.12845 -0.4586 -0.522 -0.9266 3559239 ACon1_002062 O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]1OC(=O)c4cc(O)c(O)c(O)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H03 mock treatment 0.0 0.010639 0.0332 -0.158 -0.1431 -0.4794 0.0 -0.0034497 -0.0123 -0.2647 -0.5507 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H04 mock treatment -0.111 -0.10036 -0.3134 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.3111 0.4185 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H05 compound treatment 0.278 0.28864 0.9014 0.111 0.1259 0.4218 0.188 0.18455 0.6589 1.1444 0.9588 3616347 ACon1_002063 CC(CC/C=C(\C)/C(=O)O)C1CC(O)C2(C)C3CCC4C5(CC35CC(O)C12C)CCC(OC6OCC(O)C(O)C6O)C4(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H06 compound treatment 0.167 0.17764 0.5547 0.158 0.1729 0.5793 0.176 0.17255 0.6161 1.0104 0.9991 450 ACon1_002064 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H07 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 3616351 ACon1_002065 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@@]34CCC(C)(C)CC4C5=CCC6[C@@]7(C)CC[C@H](OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(C)(C)C7CC[C@@]6(C)[C@]5(C)CC3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O[C@H]%10OC[C@](O)(CO)[C@H]%10O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H08 compound treatment -0.235 -0.22436 -0.7007 -0.176 -0.1611 -0.5397 -0.187 -0.19045 -0.68 -1.1087 -0.9938 3551814 ACon1_002066 CC(=CCc1c(O)c(CC=C(C)C)c2OC(CC(=O)c2c1O)c3ccc(O)cc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H09 compound treatment 0.059 0.069639 0.2175 0.353 0.3679 1.2326 0.25 0.24655 0.8803 1.3454 0.8793 3553447 ACon1_002067 CC(C)(C1CC[C@@]2(C)O[C@](C)(CCC2[C@@]1(C)CC(=O)O)C=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H10 compound treatment -0.118 -0.10736 -0.3353 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.3441 0.4657 3557584 ACon1_002068 C/C(=C\CO)/CC[C@H]1C(=C)CCC2[C@@](C)(CCC[C@]12C)C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H11 compound treatment 0.467 0.47764 1.4916 0.313 0.3279 1.0986 0.5 0.49655 1.773 2.5191 0.9824 2321 ACon1_002069 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H12 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3963 0.7588 3553497 ACon1_002070 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](O)[C@@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H13 compound treatment 0.5 0.51064 1.5947 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 0.7005 0.4328 3187885 ACon1_002071 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H14 compound treatment 0.313 0.32364 1.0107 -0.1 -0.085096 -0.2851 0.0 -0.0034497 -0.0123 0.4118 0.3921 3559539 ACon1_002072 C[C@H]1CCC2OC32CC4(O)OC(=O)C(=C4[C@@H](OC(=O)C(=C)C)[C@]13C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H15 compound treatment -0.12 -0.10936 -0.3415 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1755 -0.508 3616359 ACon1_002073 CC(CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@@H]6[C@H](O)[C@@H](O[C@H]6CO)n7cnc8cc(C)c(C)cc78 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H16 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.187 -0.19045 -0.68 -0.1163 -0.143 3559651 ACon1_002074 COc1ccc2C(=O)/C(=C(\O)/c3ccccc3)/Oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H17 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 3557456 ACon1_002075 C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C=C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H18 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.187 -0.19045 -0.68 -0.4529 -0.652 3559549 ACon1_002076 C/C=C(/CO)\C(=O)O[C@@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H19 mock treatment -0.056 -0.045361 -0.1417 -0.15 -0.1351 -0.4526 -0.118 -0.12145 -0.4336 -0.5935 -0.9235 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H20 mock treatment 0.059 0.069639 0.2175 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.0889 -0.2556 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H21 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.1395 0.3259 3559433 ACon1_002077 CC#CCc1cc2ccccc2c(=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H22 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 3557447 ACon1_002078 CC(=O)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H23 compound treatment 0.063 0.073639 0.23 -0.125 -0.1101 -0.3689 0.125 0.12155 0.434 0.1704 0.2774 3063892 ACon1_002079 COc1cc2ccc(=O)oc2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 H24 compound treatment -0.333 -0.32236 -1.0067 -0.062 -0.047096 -0.1578 -0.138 -0.14145 -0.5051 -0.9639 -0.8476 3559653 ACon1_002080 O/C(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I01 compound treatment -0.04 -0.029361 -0.0917 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.2454 0.4569 3616365 ACon1_002081 C[C@]1(CN2C3C4C(O)[C@H]5C(O)C6[C@]73CC(=O)C1)C7[C@@H]2C[C@@]46CC5=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I02 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.6588 0.7998 3616368 ACon1_002082 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(O)C(O)C6O)C(=O)O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1)C(=O)OC7OC(CO)C(O)C(O)C7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I03 compound treatment 0.0 0.010639 0.0332 -0.294 -0.2791 -0.9351 0.125 0.12155 0.434 -0.2701 -0.2619 3558097 ACon1_002083 COc1cc(C[C@@H]2[C@@H](Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)COC2=O)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I04 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1343 0.2565 3559868 ACon1_002084 OC1C2NCCc3cc4OCOc4c(-c5ccccc15)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I05 mock treatment 0.133 0.14364 0.4486 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.576 0.9678 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I06 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I07 compound treatment -0.187 -0.17636 -0.5508 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.7102 -0.8209 3616375 ACon1_002085 CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C1CC(O)C3[C@@]2(C)CCC4C(C)(C)[C@@H](O)C[C@@H](O)[C@@]43C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I08 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.722 0.8598 3616379 ACon1_002086 CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I09 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3558841 ACon1_002087 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I10 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 -0.1751 -0.2272 3616383 ACon1_002088 CCCCCC(=O)Cc1cc(O)c(O)c2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I11 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.4569 -0.9442 3616384 ACon1_002089 OCC12OC2C(O)C3C=COC(OC4OC(COC(=O)/C=C/c5ccccc5)C(O)C(O)C4O)C31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I12 compound treatment -0.067 -0.056361 -0.176 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.1327 0.1887 3616386 ACon1_002090 CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@@H](C)[C@@H]1O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I13 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3616388 ACon1_002091 CC(=C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2[C@H]3O[C@H]3C(=C)[C@@H](O)[C@H]4OC(=O)C(=C)[C@@H]41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I14 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2836 0.7955 3558106 ACon1_002092 OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(coc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I15 compound treatment 0.063 0.073639 0.23 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.0873 -0.2008 3616390 ACon1_002093 CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1Oc3cc(O)cc(O)c3C(=O)c4cc(O)cc(O)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I16 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.7753 0.865 959 ACon1_002094 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I17 compound treatment 0.048 0.058639 0.1831 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.4227 0.9789 3557761 ACon1_002095 OCC1OC(OCC2OC(NCCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I18 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0574 0.1701 3553773 ACon1_002096 CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(O)[C@](NC2=O)(OC)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I19 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 3616392 ACon1_002097 Cc1cc(O)c(O)c(c1)C(=O)C(=O)c2c(O)cc(O)cc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I20 compound treatment 0.333 0.34364 1.0731 0.471 0.4859 1.6279 0.267 0.26355 0.941 2.1028 0.9712 3552073 ACon1_002098 C/C=C/C=C/C(=O)C1=C(O)C(=C(O)C(C)(O)C1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I21 mock treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.5789 0.9435 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I22 mock treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.6113 -0.9379 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I23 compound treatment -0.067 -0.056361 -0.176 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.5797 -0.8875 3616393 ACon1_002099 C/C=C\1/C(CC(=O)OCCc2ccc(O)c(O)c2)C(=COC1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 I24 compound treatment 0.2 0.21064 0.6578 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.3852 0.5129 3553755 ACon1_002100 CC(O)CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J01 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.373 0.36955 1.3195 0.6802 0.5109 3616395 ACon1_002101 Oc1ccc(cc1)[C@H]2[C@@H]([C@@H]3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5OC3=O)C(=O)Oc6cc(O)cc(O)c26 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J02 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 -0.067 -0.07045 -0.2515 0.1175 0.2387 3559240 ACon1_002102 O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3C(COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(OC1=O)c26)[C@@H]3OC(=O)c7cc(O)c(O)c(O)c7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J03 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1155 0.2424 3616397 ACon1_002103 COc1cc(cc2cc(oc12)c3ccc4OCOc4c3)C(O)CCOC5OC(CO)C(O)C(O)C5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J04 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.7049 0.7267 3559759 ACon1_002104 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J05 mock treatment -0.059 -0.048361 -0.151 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3332 -0.976 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J06 mock treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.9204 0.9747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J07 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.7513 0.7232 3616398 ACon1_002105 Cc1cc2c(CO)cc(O)cc2o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J08 compound treatment -0.071 -0.060361 -0.1885 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0703 -0.1996 1066 ACon1_002106 OC1OCC=C2OC(=O)C=C12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J09 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.4026 0.7755 3555011 ACon1_002107 COC1CC(OC2CCC3(C)C(CCC4C3CCC5(C)C(C(CC45O)OC(=O)C)C6=CC(=O)OC6)C2)OC(C)C1OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J10 compound treatment 0.267 0.27764 0.867 0.125 0.1399 0.4687 -0.071 -0.07445 -0.2658 0.6177 0.6051 3558451 ACon1_002108 CC1=C2CCC(C)(O)C=C2OC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J11 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3559926 ACon1_002109 CC1CCC(=C)/C(=C\C=C/CC1(C)CCC2=CCOC2=O)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J12 compound treatment -0.056 -0.045361 -0.1417 0.056 0.070904 0.2376 0.2 0.19655 0.7018 0.4605 0.6105 3559949 ACon1_002110 C/C=C(/C)\C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J13 compound treatment 0.375 0.38564 1.2043 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.8389 0.6807 3553079 ACon1_002111 C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H](OC(=O)/C(=C/CO)/COC(=O)/C(=C/CO)/C)C3[C@@H]2OC(=O)C3=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J14 compound treatment 0.063 0.073639 0.23 -0.056 -0.041096 -0.1377 -0.067 -0.07045 -0.2515 -0.0919 -0.2501 3083213 ACon1_002112 C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc32)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J15 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.274 0.255 3558672 ACon1_002113 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CC[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J16 compound treatment 0.235 0.24564 0.7671 0.2 0.2149 0.72 0.071 0.06755 0.2412 0.9978 0.9245 3559659 ACon1_002114 CC(=CCn1cnc(N)c2ncnc12)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J17 compound treatment 0.313 0.32364 1.0107 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.9921 0.7994 3141 ACon1_002115 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)/C=C/c6cc(OC)c(OC)c(OC)c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J18 compound treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0641 0.2046 2107849 ACon1_002116 C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCc2ccoc2)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J19 compound treatment 0.333 0.34364 1.0731 0.333 0.3479 1.1656 -0.2 -0.20345 -0.7264 0.8731 0.5009 1054600 ACon1_002117 COc1cc(C=O)cc2c3ccccc3[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 1024517 ACon1_002118 COc1cc2CCNC(C)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J21 mock treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 0.071 0.06755 0.2412 -0.3917 -0.5553 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J23 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.4663 -0.941 1528803 ACon1_002119 CC1(C)C2(C)CCC1(OC2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 J24 compound treatment -0.133 -0.12236 -0.3821 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.4271 -0.829 3559578 ACon1_002120 COC(=O)/C=C(/CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C)\COC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K01 compound treatment 0.188 0.19864 0.6203 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 0.0 -1.0E-4 3553784 ACon1_002121 CC[C@@H]1[C@@H](O)N2[C@H]3C[C@@]45C(O)C3C1CC2[C@@H]5N(C)c6ccccc64 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K02 compound treatment 0.25 0.26064 0.8139 -0.471 -0.4561 -1.5281 0.125 0.12155 0.434 -0.1617 -0.0906 3557326 ACon1_002122 CC[C@H](C)[C@H]1NC(=O)[C@@H]2C[C@@]3([C@@H](Nc4ccccc43)N2C1=O)C(C)(C)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K03 compound treatment 0.0 0.010639 0.0332 -0.05 -0.035096 -0.1176 -0.062 -0.06545 -0.2337 -0.1836 -0.6963 3558174 ACon1_002123 CC(O)CCC1=CCC2C(CC1C)OC(=O)C2=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K04 compound treatment -0.176 -0.16536 -0.5164 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.7447 -0.9514 3559931 ACon1_002124 CC(=O)NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)C)C(=O)/C=C/c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K05 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.333 0.32955 1.1767 0.5069 0.424 3552912 ACon1_002125 C[C@]12O[C@@H]2CC3C(C)(C)CCC[C@]3(C)[C@]41CC[C@](C)(CC(=O)O)O4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K06 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 0.118 0.11455 0.409 0.6072 0.8264 3616399 ACon1_002126 COc1c(C2OCC(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c(O)cc3oc(cc(=O)c13)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K07 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K08 mock treatment -0.187 -0.17636 -0.5508 0.056 0.070904 0.2376 0.063 0.05955 0.2126 -0.0581 -0.0913 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K09 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.914 0.94 3616400 ACon1_002127 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)C5CC[C@]43C)C2C1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K10 compound treatment 0.25 0.26064 0.8139 0.059 0.073904 0.2476 0.2 0.19655 0.7018 1.0181 0.9231 3616402 ACon1_002128 CC1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K11 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.7239 -0.9393 3616404 ACon1_002129 CC(C)C1CCC(=C2CCC(=CC12)C(=O)O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K12 compound treatment -0.25 -0.23936 -0.7475 0.118 0.1329 0.4453 0.063 0.05955 0.2126 -0.0517 -0.0578 3616405 ACon1_002130 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K13 compound treatment 0.235 0.24564 0.7671 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.6247 0.688 3616407 ACon1_002131 C[C@@H]1[C@@H](C)c2ncccc2C(=O)OC[C@]3(C)O[C@@]45[C@H](OC(=O)C)[C@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]5(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@H](OC1=O)[C@]4(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K14 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.1104 -0.2165 3616409 ACon1_002132 CCN1C[C@]2(C)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](O)[C@@H]4[C@](O)(C[C@@H]5OC)[C@]6(O)[C@@H](OC)C32)[C@H]16 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K15 mock treatment -0.059 -0.048361 -0.151 0.045 0.059904 0.2007 0.067 0.06355 0.2269 0.1597 0.4718 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K16 mock treatment -0.294 -0.28336 -0.8849 0.059 0.073904 0.2476 -0.187 -0.19045 -0.68 -0.7606 -0.6653 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K17 compound treatment 0.25 0.26064 0.8139 -0.176 -0.1611 -0.5397 0.25 0.24655 0.8803 0.6666 0.507 3616411 ACon1_002133 CC(CO)C(=O)O[C@H]1CC(C)(C=C)C([C@H]2OC(=O)C(=C)[C@@H]21)C(=C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K18 compound treatment 0.056 0.066639 0.2081 -0.105 -0.090096 -0.3018 0.125 0.12155 0.434 0.1964 0.3458 3616413 ACon1_002134 OC[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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K19 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.4819 0.8034 3616414 ACon1_002135 CC(C)(O)/C=C/C1=CC(O)C(C)(O)CC1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K20 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.3143 0.4649 3557979 ACon1_002136 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3C1CC(O)C3=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1116462 ACon1_002137 Nc1c(O)cccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K22 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.7219 0.8061 3559068 ACon1_002138 COc1cc(cc(OC)c1OC)C2OC(C(C)C2C)c3cc(OC)c(OC)c(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K23 mock treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.3208 -0.5554 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 K24 mock treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.4264 -0.9441 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L01 compound treatment -0.118 -0.10736 -0.3353 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.2 0.3323 3615597 ACon1_002139 COC1OC(=O)C(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43CO4)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L02 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.5112 0.7575 3557877 ACon1_002140 OC[C@H]1O[C@@H](OC(CCc2ccc(O)cc2)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L03 compound treatment 0.25 0.26064 0.8139 0.05 0.064904 0.2174 0.125 0.12155 0.434 0.846 0.8927 3616416 ACon1_002141 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H]31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L04 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.312 -0.31545 -1.1263 -0.815 -0.6929 1091317 ACon1_002142 CC(C)CC(=O)CC1(C)CCC(O1)c2ccoc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L05 compound treatment 0.111 0.12164 0.3799 -0.167 -0.1521 -0.5096 0.063 0.05955 0.2126 0.0479 0.0714 3616418 ACon1_002143 C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]4[C@H]2C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)[C@H](OC(=O)C)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L06 compound treatment -0.118 -0.10736 -0.3353 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.1883 0.3172 3552811 ACon1_002144 C[C@@H]1OC(CC[C@@H]1O)O[C@@]23C(=O)C[C@](C)(O)C[C@@]3(O)C=CC4=C2C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L07 mock treatment 0.056 0.066639 0.2081 -0.1 -0.085096 -0.2851 0.059 0.05555 0.1983 0.0701 0.1731 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L08 mock treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.0214 0.0639 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L09 compound treatment 0.118 0.12864 0.4017 -0.111 -0.096096 -0.3219 0.188 0.18455 0.6589 0.4265 0.51 3558762 ACon1_002145 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@](C)(O)[C@H](C[C@@]31O)OC(=O)/C=C/c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L10 compound treatment -0.167 -0.15636 -0.4883 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.6378 -0.9267 3558525 ACon1_002146 COC(=O)CCCCCCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L11 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 -0.125 -0.12845 -0.4586 -0.4582 -0.8875 3558176 ACon1_002147 COc1cc(O)c2C(=O)[C@H](OC(=O)C)[C@H](Oc2c1)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L12 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.034 0.03055 0.1091 -0.1297 -0.4984 3554563 ACon1_002148 COC(=O)[C@]12C(=O)C(C)C(=O)[C@]2(C)C(=C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)[C@H](CC[C@]43CO)OC(=O)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L13 compound treatment -0.187 -0.17636 -0.5508 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.3019 0.318 3559438 ACon1_002149 CC(C)CC(=O)OC1C(Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L14 compound treatment 0.063 0.073639 0.23 -0.294 -0.2791 -0.9351 -0.294 -0.29745 -1.0621 -1.0203 -0.7117 3559513 ACon1_002150 C[C@]1(C[C@]23CCC4[C@](C)(CO)CCC[C@@]4(C)C3CC1)C=C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L15 mock treatment -0.059 -0.048361 -0.151 -0.053 -0.038096 -0.1276 0.125 0.12155 0.434 0.0897 0.1881 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L16 mock treatment 0.118 0.12864 0.4017 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3755 0.7836 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L17 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 0.412 0.40855 1.4587 0.9912 0.6723 3173755 ACon1_002151 C[C@@]12CC(=O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L18 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1419 0.6618 3553165 ACon1_002152 CC#CC#C/C=C\1/OC2(OC=CC2OC(=O)C=C(C)C)C=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L19 compound treatment -0.069 -0.058361 -0.1823 -0.55 -0.5351 -1.7927 -0.5 -0.50345 -1.7976 -2.1781 -0.8557 3616420 ACon1_002153 COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3557450 ACon1_002154 C[C@@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L21 compound treatment -0.176 -0.16536 -0.5164 -0.222 -0.2071 -0.6938 -0.125 -0.12845 -0.4586 -0.9635 -0.9842 1023016 ACon1_002155 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 3557458 ACon1_002156 C[C@@]12CCC3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L23 mock treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.125 0.12155 0.434 0.5418 0.9629 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 L24 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M01 compound treatment 0.0 0.010639 0.0332 -0.024 -0.0090955 -0.0305 0.143 0.13955 0.4983 0.2893 0.5782 3555864 ACon1_002157 OC(=O)CCCCCCCC(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M02 compound treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 -0.333 -0.33645 -1.2013 -0.6301 -0.5087 3616422 ACon1_002158 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M03 compound treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.7434 0.7168 3557282 ACon1_002159 C[C@@H]1O[C@@H](Oc2ccc(cc2)c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M04 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3009 0.8928 3553312 ACon1_002160 CC(=O)NC1CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC(=O)C(CCCN(O)C(=O)/C=C(\C)/CCOC1=O)NC(=O)C)NC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M05 compound treatment 0.286 0.29664 0.9264 0.462 0.4769 1.5978 0.308 0.30455 1.0874 2.0851 0.9729 3553564 ACon1_002161 CC(C)c1cc2C(O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)C34)c2c(O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M06 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0753 0.125 3616424 ACon1_002162 COc1ccc(cc1)c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M07 compound treatment 0.188 0.19864 0.6203 -0.154 -0.1391 -0.466 0.067 0.06355 0.2269 0.2201 0.2723 3616426 ACon1_002163 CC1CC(=O)C2C(O)(C1)CC(O)C34OC4c5c(O)cccc5C(=O)C23O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M08 compound treatment 0.267 0.27764 0.867 0.143 0.1579 0.529 0.214 0.21055 0.7518 1.2401 0.9813 3616427 ACon1_002164 CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1C(O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M09 mock treatment -0.2 -0.18936 -0.5914 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.0672 0.0721 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M10 mock treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.5659 0.7489 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M11 compound treatment -0.067 -0.056361 -0.176 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.5797 -0.8875 3616429 ACon1_002165 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H]31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 0.0868 0.1502 3616431 ACon1_002166 COc1c(O)cc2oc(cc(=O)c2c1O)c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M13 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5549 0.8586 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M14 mock treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 -0.0096 -0.0152 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M15 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 0.267 0.26355 0.941 0.4955 0.475 3616433 ACon1_002167 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(O)CC7(C(O)CC65C)C(=O)O)C3(C)C)OC2CO)C(O)C(OC8OCC(O)C(O)C8O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M16 compound treatment -0.062 -0.051361 -0.1604 0.357 0.3719 1.246 0.143 0.13955 0.4983 0.9144 0.6766 3616434 ACon1_002168 CC(C)[C@H](NC(=O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(/C=C\NC(=O)[C@H](Cc4ccccc4)NC(=O)C21)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M17 compound treatment 0.133 0.14364 0.4486 0.154 0.1689 0.5659 0.154 0.15055 0.5375 0.896 0.9954 3616436 ACon1_002169 CC1(CO)CC(=O)CC2(C)C1CCC3=C2COC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M18 compound treatment 0.125 0.13564 0.4236 0.214 0.2289 0.7669 0.188 0.18455 0.6589 1.0678 0.974 3554069 ACon1_002170 CC1CCC2C(C)(C)C(=O)CC[C@]2(C)C31Cc4c(O3)c5CN(C(CCC(=O)O)C(=O)O)C(=O)c5cc4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M19 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 -0.0775 -0.1046 3616437 ACon1_002171 CCCc1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M20 compound treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 0.143 0.13955 0.4983 -0.0783 -0.0939 3555795 ACon1_002172 O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M21 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.337 -0.7323 3616438 ACon1_002173 O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc3ccc(O)cc3)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M22 compound treatment -0.2 -0.18936 -0.5914 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.3282 -0.4697 3554747 ACon1_002174 COC1=CC(=O)CC(C)C21Oc3cc(OC)cc(OC)c3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M23 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.1492 0.6213 3554983 ACon1_002175 COc1cc(O)c2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 M24 compound treatment -0.267 -0.25636 -0.8006 -0.706 -0.6911 -2.3154 -0.625 -0.62845 -2.2439 -3.0945 -0.9315 3616440 ACon1_002176 Oc1ccc(CCCCC(=O)CCc2ccc(O)c(O)c2)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N01 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4044 0.837 3616441 ACon1_002177 COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]2O)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N02 compound treatment 0.313 0.32364 1.0107 0.111 0.1259 0.4218 0.133 0.12955 0.4626 1.0941 0.9203 3557494 ACon1_002178 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)cc5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N03 compound treatment 0.333 0.34364 1.0731 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.6068 0.9851 3616443 ACon1_002179 C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H](OC(=O)C(=C)CO)[C@@H]3[C@@H]2OC(=O)C3=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N04 compound treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 -0.143 -0.14645 -0.5229 -0.1374 -0.1949 3553392 ACon1_002180 CC(=O)OCC#Cc1ccc(s1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N05 compound treatment 0.438 0.44864 1.4011 -0.2 -0.1851 -0.6201 0.2 0.19655 0.7018 0.856 0.508 3616445 ACon1_002181 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@@]53CO5)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N06 compound treatment -0.25 -0.23936 -0.7475 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.8214 -0.9008 3559417 ACon1_002182 COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H](CCC3=CC(=O)OC3)C(=CC[C@@H]12)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N07 compound treatment 0.133 0.14364 0.4486 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.2443 -0.3032 3616447 ACon1_002183 CNc1ccccc1C(=O)OC2OC(C)C(O)C(O)C2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N08 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1608 0.338 3559635 ACon1_002184 CC(=CC(O)C/C(=C\CCC(C)(O)C=C)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N09 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N10 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.4106 0.8229 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N11 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.6606 0.9611 3616448 ACon1_002185 CCC[C@@H](O)[C@H](O)[C@@H]1CC(=CC(=O)O1)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N12 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2763 0.7939 3558517 ACon1_002186 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N13 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1282 0.2588 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N14 mock treatment 0.063 0.073639 0.23 0.842 0.8569 2.8709 0.2 0.19655 0.7018 2.1955 0.7406 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N15 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.5684 0.7099 3557442 ACon1_002187 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N16 compound treatment 0.294 0.30464 0.9514 -0.135 -0.1201 -0.4024 0.125 0.12155 0.434 0.5675 0.5065 3552715 ACon1_002188 C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@@]23OO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N17 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1197 -0.2212 3557445 ACon1_002189 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N18 compound treatment -0.176 -0.16536 -0.5164 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.8079 -0.994 3559502 ACon1_002190 COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4=C)CCC12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N19 compound treatment 0.143 0.15364 0.4798 0.077 0.091904 0.3079 0.214 0.21055 0.7518 0.8888 0.9421 3559390 ACon1_002191 Oc1ccc2C(=O)C(C(Oc2c1)c3ccc(O)c(O)c3)C4C(Oc5cc(O)ccc5C4=O)c6ccc(O)c(O)c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N20 compound treatment -0.2 -0.18936 -0.5914 0.059 0.073904 0.2476 0.071 0.06755 0.2412 -0.0592 -0.0864 3559784 ACon1_002192 O=C1/C(=C/2\Nc3ccccc3C2=O)/Nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N21 compound treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 -0.333 -0.33645 -1.2013 -1.393 -0.944 1090111 ACon1_002193 CC(=C)C1Cc2cc(ccc2O1)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N22 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.214 0.21055 0.7518 0.9791 0.9733 3557455 ACon1_002194 C[C@@]12CCC3[C@@H](CCC4=CC(=O)C=C[C@]34C)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N23 compound treatment -0.286 -0.27536 -0.8599 -0.067 -0.052096 -0.1745 -0.267 -0.27045 -0.9657 -1.1548 -0.885 3553947 ACon1_002195 CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 N24 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 1737132 ACon1_002196 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O01 compound treatment 0.059 0.069639 0.2175 -0.081 -0.066096 -0.2214 0.063 0.05955 0.2126 0.1205 0.3202 3554295 ACon1_002197 CCCCCCCC1OC(=O)CCC(O)/C=C/C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O02 compound treatment 0.412 0.42264 1.3199 0.0 0.014904 0.0499 0.125 0.12155 0.434 1.0414 0.7491 3616449 ACon1_002198 CC1C(O)C=C2[C@@H](CC[C@@]3(O)[C@](C)([C@H](O)CC[C@]23C)C(=O)O)[C@H]1C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O03 compound treatment 0.059 0.069639 0.2175 -0.25 -0.2351 -0.7876 0.2 0.19655 0.7018 0.076 0.0706 3558022 ACon1_002199 C/C/1=C\[C@H](O)C2[C@H](OC(=O)C2=C)/C=C(\CO)/CCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O04 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 3616451 ACon1_002200 CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O05 compound treatment -0.437 -0.42636 -1.3315 -0.412 -0.3971 -1.3304 -0.6 -0.60345 -2.1546 -2.7808 -0.972 3616452 ACon1_002201 CCC/C=C/C(=O)OC1C(O)C2(C(O)OC34CCC5C6(C)CCC(OC7OC(C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OCC(O)C(O)C%10O)C7OC%11OC(CO)C(O)C(O)C%11O)C(=O)O)C(C)(C)C6CCC5(C)C4(C)CC2OC(=O)C)C3CC1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O06 compound treatment 0.056 0.066639 0.2081 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.2006 -0.4469 3616299 ACon1_002202 COC(=O)Cc1c(oc2cc(C)cc(O)c2c1=O)C(=CC(=O)O)Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O07 compound treatment 0.176 0.18664 0.5829 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.73 0.9509 3616454 ACon1_002203 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C5CC[C@]43C)C(=O)O)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O08 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1933 -0.6837 3616455 ACon1_002204 OC[C@H]1O[C@@H](Oc2c(O)cccc2COC(=O)C3(O)C4C=CC(C5C4C=CC(=O)C5(O)C(=O)OCc6cccc(O)c6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C3=O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O09 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.9039 0.8402 3616458 ACon1_002205 COc1cc(O)c(C(=O)c2c(O)cc(C)cc2O)c(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O10 compound treatment -0.059 -0.048361 -0.151 -0.2 -0.1851 -0.6201 -0.187 -0.19045 -0.68 -0.8378 -0.8984 1063449 ACon1_002206 COc1c(C)c(OCC=C(C)C)cc(CO)c1CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O11 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.1446 0.2712 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O12 mock treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.2556 0.6038 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O13 compound treatment 0.111 0.12164 0.3799 -0.028 -0.013096 -0.0439 0.0 -0.0034497 -0.0123 0.1869 0.4884 3616460 ACon1_002207 C[C@H](CO)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)/CC/C=C(\C)/CC[C@H](O)\C(=C\C[C@H]12)\C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O14 compound treatment -0.043 -0.032361 -0.1011 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1644 -0.6338 3616463 ACon1_002208 OC[C@H]1O[C@@H](OC2OC=C3C(CC4N(CCc5c4[nH]c6ccccc56)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O15 compound treatment 0.412 0.42264 1.3199 -0.15 -0.1351 -0.4526 0.188 0.18455 0.6589 0.8811 0.571 3616464 ACon1_002209 CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C8CC7(C(O)CC65C)C(=O)O8)C3(C)C)OC2CO)C(O)C(OC9OCC(O)C(O)C9O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O16 compound treatment 0.111 0.12164 0.3799 0.167 0.1819 0.6094 0.375 0.37155 1.3266 1.3371 0.8864 3616465 ACon1_002210 COC1OC2C(c3ccc4OCOc4c13)[N+](C)([O-])CCc5cc6OCOc6cc25 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O17 compound treatment 0.063 0.073639 0.23 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.4949 0.7281 3616466 ACon1_002211 CCC(C)C(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O18 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.5341 -0.7713 3616469 ACon1_002212 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1OC(=O)/C=C/c3ccc(O)c(O)c3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O19 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.118 -0.12145 -0.4336 0.0259 0.0416 3616471 ACon1_002213 CC(C)CC1NC(=O)C2(O)C1C(C)C(=CC2/C=C(\C)/CCC(O)C(O)/C=C/C(=O)O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O20 compound treatment 0.059 0.069639 0.2175 -0.176 -0.1611 -0.5397 0.133 0.12955 0.4626 0.081 0.109 3554660 ACon1_002214 COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=C1c4ccc(O)cc4)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O21 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.2845 0.5624 3616474 ACon1_002215 C[C@H](CC/C=C(\C)/C(=O)OC1OC(CO)C(O)C(O)C1O)[C@H]2CC(OC3OCC(O)C(O)C3O)[C@@]4(C)C5CC[C@@H]6[C@]7(C[C@@]57CC(O)[C@]24C)CC[C@H](O[C@@H]8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C6(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O22 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.3186 -0.9822 3558516 ACon1_002216 COC(=O)C(C(O)c1ccc(O)c(OC)c1)C(CO)Cc2ccc(O)c(OC)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O23 compound treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 0.133 0.12955 0.4626 0.0742 0.0953 3616477 ACon1_002217 COC1(C)C(O)C(=O)C(=C(Oc2cc(C)c(C(=O)NCCc3ccc(O)c(O)c3)c(O)c2C)C1O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 O24 compound treatment -0.118 -0.10736 -0.3353 0.167 0.1819 0.6094 0.067 0.06355 0.2269 0.2893 0.3954 3616478 ACon1_002218 CC1CCC2(C)C(CC(O)C(O)C32CO3)C1(C)CCC4=CC(=O)OC4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P01 compound treatment 0.0 0.010639 0.0332 -0.235 -0.2201 -0.7374 -0.059 -0.06245 -0.223 -0.5353 -0.6942 3616479 ACon1_002219 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@@H](C[C@]3(C)O)OC(=O)CCc4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P02 compound treatment -0.125 -0.11436 -0.3571 0.056 0.070904 0.2376 0.176 0.17255 0.6161 0.2867 0.3819 3559761 ACon1_002220 CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P03 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 3616481 ACon1_002221 COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@@H]31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P04 compound treatment 0.235 0.24564 0.7671 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.5786 0.6229 3559446 ACon1_002222 COc1cc2OC(C)(C)C=Cc2cc1C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P05 compound treatment 0.333 0.34364 1.0731 0.105 0.1199 0.4017 0.118 0.11455 0.409 1.0877 0.894 3558885 ACon1_002223 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]3N[C@@H](Cc4c3[nH]c5ccccc45)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P06 compound treatment 0.111 0.12164 0.3799 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.4441 0.8031 3558178 ACon1_002224 CC1(O)CCCC2(C)CCC(CC12)C(=C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P07 compound treatment 0.056 0.066639 0.2081 -0.053 -0.038096 -0.1276 0.294 0.29055 1.0374 0.6454 0.6056 3558887 ACon1_002225 C[C@@H]1CC[C@@]2(CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P08 compound treatment -0.222 -0.21136 -0.6601 0.0 0.014904 0.0499 -0.176 -0.17945 -0.6407 -0.7222 -0.7839 3559717 ACon1_002226 CC1(C)CC(=O)c2ccc(O)cc2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P09 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.3177 -0.6584 3559894 ACon1_002227 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P10 compound treatment 0.125 0.13564 0.4236 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.0954 -0.1334 3557753 ACon1_002228 CC(O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P11 mock treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1709 0.3449 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P12 mock treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 -0.118 -0.12145 -0.4336 -0.0724 -0.1099 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P13 compound treatment -0.062 -0.051361 -0.1604 -0.167 -0.1521 -0.5096 -0.039 -0.04245 -0.1516 -0.4743 -0.8542 3552932 ACon1_002229 C[C@H](CCCC(C)(C(=O)O)C(=O)O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P14 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.056 -0.05945 -0.2123 0.2644 0.4021 3553129 ACon1_002230 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]3(C)[C@H]1C=CC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P15 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.176 0.17255 0.6161 0.5173 0.7844 346 ACon1_002231 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P16 compound treatment 0.053 0.063639 0.1987 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.3805 0.9956 3552697 ACon1_002232 C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@@H](CCC2(O)CO)C3(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P17 compound treatment -0.056 -0.045361 -0.1417 -0.105 -0.090096 -0.3018 -0.059 -0.06245 -0.223 -0.3848 -0.9593 3557610 ACon1_002233 O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccc(O)cc2)[C@H](Oc3ccc(O)cc3)O[C@@H]1COC(=O)CC(=O)c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P18 compound treatment -0.167 -0.15636 -0.4883 0.056 0.070904 0.2376 -0.235 -0.23845 -0.8514 -0.6363 -0.6301 3559496 ACon1_002234 COC(=O)C[C@H](C)CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3554682 ACon1_002235 COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@H](C[C@@H]31)OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]6[C@@H](C)[C@H](C[C@@H]64)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P20 compound treatment -0.056 -0.045361 -0.1417 0.053 0.067904 0.2275 0.118 0.11455 0.409 0.2857 0.5843 3557448 ACon1_002236 C[C@@]12CCC3[C@@H](CCc4cc(O)ccc34)C2CC[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P21 compound treatment -0.059 -0.048361 -0.151 -0.118 -0.1031 -0.3454 -0.059 -0.06245 -0.223 -0.4153 -0.9483 3559463 ACon1_002237 C/C(=C\CCC(C)(O)C=C)/CCC(O)C(C)(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P22 compound treatment -0.13 -0.11936 -0.3728 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3134 -0.7739 3557457 ACon1_002238 C[C@@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C2CC[C@@H]1C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P23 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.4263 -0.83 3559434 ACon1_002239 CCCCCCCCCCCC=C=CCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2296 P24 compound treatment 0.063 0.073639 0.23 1.176 1.1909 3.68 -0.294 -0.29745 -1.0621 1.6443 0.4285 3559647 ACon1_002240 COc1ccc2C(=O)/C(=C/c3ccccc3)/Oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A01 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 -0.154 -0.15745 -0.5622 -0.1208 -0.1525 3624959 CBKinase1_001601 Cc1ccc(cc1)S(=O)(=O)Nc2nc(C)cc(n2)N3N=N3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A02 compound treatment -0.044 -0.033361 -0.1042 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.4628 -0.825 1171663 CBKinase1_001602 CCC(=O)Nc1cccc(NC(=O)COc2cc(C)cc(C)c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A03 compound treatment 0.133 0.14364 0.4486 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.8494 0.753 3624960 CBKinase1_001603 COc1ccc(CCNc2oc(nc2C#N)c3ccc(C)cc3)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A04 compound treatment 0.133 0.14364 0.4486 0.385 0.3999 1.3398 0.091 0.08755 0.3126 1.213 0.8382 3624961 CBKinase1_001604 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3cccnc3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A05 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 -0.0981 -0.1283 3023144 CBKinase1_001605 COC(=O)CSc1nc(C)c(Br)c(O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A06 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 1446177 CBKinase1_001606 O=S(=O)(NC1C(Sc2nnnn2c3ccccc3)c4cccc5cccc1c45)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A07 compound treatment 0.2 0.21064 0.6578 0.308 0.3229 1.0818 0.357 0.35355 1.2624 1.7332 0.9694 3624962 CBKinase1_001607 OC(=O)CC(Cc1ccccc1)C(=O)Nc2ccc(Cl)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A08 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 3624963 CBKinase1_001608 CCOC(=O)c1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A09 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.143 0.13955 0.4983 0.6829 0.9699 1123229 CBKinase1_001609 OC(COc1ccc(Br)cc1)CN2C(=O)c3ccccc3S2(=O)=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A10 compound treatment 0.25 0.26064 0.8139 0.267 0.2819 0.9445 0.133 0.12955 0.4626 1.2823 0.9642 1701183 CBKinase1_001610 COc1cc(ccc1OCc2ccc(Cl)cc2)C(=O)Nc3cc(ccc3C)c4nc5ncccc5o4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3624964 CBKinase1_001611 OC1=C(C(N(CCCn2ccnc2)C1=O)c3cccc(Br)c3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A12 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1503623 CBKinase1_001612 Cc1cc(Cl)ccc1OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A13 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A14 mock treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.2627 -0.4362 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A15 compound treatment 0.067 0.077639 0.2425 0.25 0.2649 0.8875 0.077 0.07355 0.2626 0.804 0.8403 3624965 CBKinase1_001613 CC(C)c1ccc2oc(nc2c1)c3ccc(Cl)c(NC(=O)COc4ccc(cc4)[N+](=O)[O-])c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A16 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 -0.095 -0.09845 -0.3515 0.2057 0.2751 3624966 CBKinase1_001614 COc1ccccc1OCC(=O)Nc2c[nH]c(=O)[nH]c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A17 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3106 0.7922 1682839 CBKinase1_001615 OC1=C(C(N(Cc2cccnc2)C1=O)c3ccc(Br)cc3)C(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A18 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.2753 0.527 3624967 CBKinase1_001616 Cc1c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A19 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 -0.062 -0.06545 -0.2337 0.5318 0.564 3624968 CBKinase1_001617 COc1ccc(OC)c(NC(=O)COc2ccc(cc2)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A20 compound treatment -0.2 -0.18936 -0.5914 0.077 0.091904 0.3079 -0.143 -0.14645 -0.5229 -0.4655 -0.5494 1156802 CBKinase1_001618 Cc1cc(C)n(n1)C(=O)CCC(=O)Nc2cc(C)ccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A21 compound treatment 0.188 0.19864 0.6203 0.313 0.3279 1.0986 0.214 0.21055 0.7518 1.4264 0.9713 3624969 CBKinase1_001619 Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A22 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.7225 0.8246 3624970 CBKinase1_001620 COc1ccc(Cl)cc1N(CC(=O)Nc2ccccc2F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A23 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.5505 0.9512 3624971 CBKinase1_001621 [O-][N+](=O)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 A24 compound treatment 0.267 0.27764 0.867 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.9022 0.892 3211926 CBKinase1_001622 OC(=O)c1ccccc1NC(=O)CCSc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B01 compound treatment -0.062 -0.051361 -0.1604 -0.214 -0.1991 -0.667 0.133 0.12955 0.4626 -0.2107 -0.2546 1560009 CBKinase1_001623 COC(=O)c1ccccc1NC(=O)COc2cc(C)ccc2C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B02 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.125 -0.12845 -0.4586 -0.7004 -0.7679 3624972 CBKinase1_001624 COc1ccc(Cl)cc1NC(=O)COc2ccc(cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B03 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.591 -0.7766 1148448 CBKinase1_001625 Cc1ccccc1C(=O)Nc2cccc(NC(=O)COc3ccc(Cl)cc3C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B04 compound treatment 0.118 0.12864 0.4017 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.6766 0.9574 1203624 CBKinase1_001626 CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(OC)cc3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B05 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 1173206 CBKinase1_001627 Cc1cc(C)c2oc(nc2c1)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B06 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.3774 0.9979 3624973 CBKinase1_001628 COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B07 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.5957 -0.8871 1925269 CBKinase1_001629 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(Br)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B08 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.8313 0.9312 1397847 CBKinase1_001630 Ic1ccc(cc1)S(=O)(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B09 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.2171 -0.7267 1927682 CBKinase1_001631 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Br)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B10 compound treatment 0.438 0.44864 1.4011 0.563 0.5779 1.9361 0.75 0.74655 2.6656 3.4657 0.9681 3624974 CBKinase1_001632 FC(F)(F)c1ccccc1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B11 compound treatment 0.2 0.21064 0.6578 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.5234 0.7394 1321727 CBKinase1_001633 Fc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B12 compound treatment 0.2 0.21064 0.6578 0.278 0.2929 0.9813 0.2 0.19655 0.7018 1.3515 0.9836 1865043 CBKinase1_001634 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(coc3c2)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B13 mock treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 0.3823 0.4025 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B14 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4044 0.837 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1630473 CBKinase1_001635 Cc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc3ccccc3)c(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B16 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.7065 0.9556 3624975 CBKinase1_001636 Brc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc4CCCc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B17 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 3624976 CBKinase1_001637 CC1(C)CC(=O)c2cc(C(=O)NCCCN3CCOCC3)c(=O)n(c4ccccc4)c2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B18 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4044 0.837 1870511 CBKinase1_001638 O=C(NCc1ccco1)c2c(NC(=O)c3cccs3)sc4CCCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B19 compound treatment 0.357 0.36764 1.1481 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.6846 0.5957 3624977 CBKinase1_001639 CC(=O)Nc1cccc(NC(=O)CSc2ccccc2[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B20 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 -0.143 -0.14645 -0.5229 -0.253 -0.4234 3624978 CBKinase1_001640 Brc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B21 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.2009 -0.5421 3624979 CBKinase1_001641 Brc1ccccc1NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B22 compound treatment 0.625 0.63564 1.985 0.75 0.7649 2.5627 0.714 0.71055 2.537 4.0904 0.9937 3624980 CBKinase1_001642 COc1ccccc1c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B23 compound treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2758 0.7954 3624981 CBKinase1_001643 CC(C)OC(=O)CS(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 B24 compound treatment 0.133 0.14364 0.4486 0.235 0.2499 0.8373 0.25 0.24655 0.8803 1.2506 0.9657 3624982 CBKinase1_001644 Ic1ccccc1C(=O)Nc2ccccc2C(=O)NCCOc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C01 compound treatment -0.625 -0.61436 -1.9186 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 -0.3606 -0.1554 3624983 CBKinase1_001645 [O-][N+](=O)c1ccccc1NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C02 compound treatment 0.375 0.38564 1.2043 -0.125 -0.1101 -0.3689 -0.133 -0.13645 -0.4872 0.2011 0.1489 1297555 CBKinase1_001646 CCC(=O)Nc1cccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C03 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.7658 0.8168 1144753 CBKinase1_001647 Clc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)S(=O)(=O)Nc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C04 compound treatment 0.25 0.26064 0.8139 0.588 0.6029 2.0199 0.071 0.06755 0.2412 1.7754 0.8103 3624984 CBKinase1_001648 Cc1ccc(cc1NC(=O)Cn2cnc3ccccc3c2=O)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C05 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 1739363 CBKinase1_001649 COC(=O)c1c(NC(=O)COc2ccc(C(C)C)c(C)c2)sc3CCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C06 compound treatment 0.063 0.073639 0.23 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 0.0508 0.1036 1406123 CBKinase1_001650 Clc1ccc(C(=O)Nc2sc3CCCCc3c2C(=O)NCC4CCCO4)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C07 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 -0.222 -0.22545 -0.805 0.1795 0.1587 3624985 CBKinase1_001651 [O-][N+](=O)c1ccccc1NC(=O)c2cc(ccc2Cl)S(=O)(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C08 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.3289 -0.9746 1975046 CBKinase1_001652 FC(F)(F)c1cc(NC(=O)C(Cc2ccccc2)N3C(=O)C4CCCCC4C3=O)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C09 compound treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.5253 0.7278 1367660 CBKinase1_001653 Cc1nc2ccccc2n1CC(O)COc3ccc(cc3)C4CCC=C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C10 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.5583 0.9544 1579913 CBKinase1_001654 CCOC(=O)Cc1cc(=O)nc(Nc2nc3ccccc3o2)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C11 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.3077 0.4499 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C12 mock treatment -0.125 -0.11436 -0.3571 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.1629 -0.3721 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C13 compound treatment 0.0 0.010639 0.0332 -0.294 -0.2791 -0.9351 -0.062 -0.06545 -0.2337 -0.6556 -0.6798 1602625 CBKinase1_001655 COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)NC2c3ccc(OC)cc3OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C14 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.2304 0.3658 3624986 CBKinase1_001656 CC(Sc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc3ccc(Cl)cc3Cl)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C15 mock treatment -0.047 -0.036361 -0.1136 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1979 0.4103 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C16 mock treatment 0.063 0.073639 0.23 -0.077 -0.062096 -0.208 -0.077 -0.08045 -0.2872 -0.1532 -0.3624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C17 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 1.0388 0.8102 1152555 CBKinase1_001657 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c4cccc(Oc5ccccc5)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C18 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.6412 0.8291 1636512 CBKinase1_001658 CCOc1ccc(Br)cc1S(=O)(=O)n2nnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C19 compound treatment -0.235 -0.22436 -0.7007 -0.062 -0.047096 -0.1578 -0.222 -0.22545 -0.805 -0.9604 -0.8902 3624987 CBKinase1_001659 COc1ccc(cc1Cl)n2nc3cc(C)c(NC(=S)NC(=O)COc4cccc(C)c4)cc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C20 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3582 0.6122 3624988 CBKinase1_001660 COc1ccc(C)cc1NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C21 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.4035 0.7644 3624989 CBKinase1_001661 Cc1ccccc1NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C22 compound treatment 4.867 4.8776 5.4709 4.625 4.6399 5.811 2.733 2.7296 5.3767 9.6179 0.9994 1730540 CBKinase1_001662 C=CCc1cccc2cc(C(=O)NCCN3CCOCC3)c(=O)oc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C23 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.4026 0.7755 1589938 CBKinase1_001663 Cc1cccc(OCC(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4s3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 C24 compound treatment 0.118 0.12864 0.4017 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.0254 0.0479 3624990 CBKinase1_001664 Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4cccc(C)c4)cc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D01 compound treatment -0.25 -0.23936 -0.7475 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 -0.4261 -0.5129 1928817 CBKinase1_001665 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Cl)c4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D02 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 0.474 0.47055 1.6801 1.4417 0.7803 3624991 CBKinase1_001666 [O-][N+](=O)c1cccc(c1)c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D03 compound treatment 0.111 0.12164 0.3799 0.158 0.1729 0.5793 0.059 0.05555 0.1983 0.6683 0.9274 1439628 CBKinase1_001667 Cc1cc(OCC(=O)Nc2ccc(O)c(c2)c3nc4ccccc4s3)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D04 compound treatment 0.118 0.12864 0.4017 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.2146 -0.3013 1366770 CBKinase1_001668 COc1ccc(cc1)c2csc3ncn(CC(=O)Nc4ccccc4)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D05 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.3981 0.5861 1176261 CBKinase1_001669 COc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)N)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D06 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 0.0104 0.0175 3624992 CBKinase1_001670 CC(C)(C)c1ccc(OCc2nnc(Sc3ccc(cn3)[N+](=O)[O-])n2c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D07 compound treatment 0.059 0.069639 0.2175 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.2187 -0.4159 1946914 CBKinase1_001671 Cc1ccc(cc1NC(=O)COc2ccc(cc2)[N+](=O)[O-])c3nc4cc(C)c(C)cc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D08 compound treatment 0.059 0.069639 0.2175 0.176 0.1909 0.6396 0.133 0.12955 0.4626 0.7619 0.9306 3624993 CBKinase1_001672 COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(C)cc3)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D09 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.2068 -0.7285 1485655 CBKinase1_001673 Cc1ccc(cc1NC(=O)COc2ccc(Cl)c(C)c2)c3nc4ccccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D10 compound treatment 0.059 0.069639 0.2175 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4045 0.7474 3624994 CBKinase1_001674 COc1ccccc1NC(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D11 mock treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.187 -0.19045 -0.68 -0.1091 -0.1429 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D12 mock treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3044 -0.7793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D13 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.2845 0.5624 1305890 CBKinase1_001675 Cc1cccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4s3)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D14 compound treatment -0.235 -0.22436 -0.7007 -0.062 -0.047096 -0.1578 -0.059 -0.06245 -0.223 -0.6244 -0.8302 1870516 CBKinase1_001676 Cc1ccccc1C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D15 mock treatment -0.15 -0.13936 -0.4352 -0.087 -0.072096 -0.2415 0.0 -0.0034497 -0.0123 -0.3978 -0.799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D16 mock treatment 0.188 0.19864 0.6203 0.278 0.2929 0.9813 -0.125 -0.12845 -0.4586 0.6599 0.5287 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D17 compound treatment 0.235 0.24564 0.7671 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.9192 0.8094 1595007 CBKinase1_001677 Nc1cc(=O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D18 compound treatment -0.176 -0.16536 -0.5164 -0.056 -0.041096 -0.1377 0.118 0.11455 0.409 -0.1415 -0.2103 3624995 CBKinase1_001678 CCOc1ccc(NC(=O)c2c(NC(=O)CN(C)C)sc3CCCc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D19 compound treatment 0.056 0.066639 0.2081 0.167 0.1819 0.6094 -0.062 -0.06545 -0.2337 0.3371 0.492 3624996 CBKinase1_001679 COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D20 compound treatment 0.059 0.069639 0.2175 0.105 0.1199 0.4017 -0.062 -0.06545 -0.2337 0.2226 0.4338 3624997 CBKinase1_001680 CC(C)Oc1ccccc1NC(=O)CSc2nnc(o2)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D21 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.188 0.18455 0.6589 0.6702 0.8281 3624998 CBKinase1_001681 COc1cccc(OCC(=O)Nc2ccccc2[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D22 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 0.1485 0.3545 3624999 CBKinase1_001682 Cc1ccc2ccc(C(Nc3ccccn3)c4ccccc4Cl)c(O)c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D23 compound treatment -0.375 -0.36436 -1.1379 -0.133 -0.1181 -0.3957 -0.25 -0.25345 -0.905 -1.4079 -0.9344 3625000 CBKinase1_001683 COc1ccc(cc1)C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)cc4)c(O)c3)cc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 D24 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.267 0.26355 0.941 0.8268 0.8241 3625001 CBKinase1_001684 Cc1sc2nc(SCC(=O)NCc3ccco3)n(C)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E01 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E02 mock treatment 0.0 0.010639 0.0332 -0.267 -0.2521 -0.8446 -0.143 -0.14645 -0.5229 -0.7703 -0.7751 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E03 compound treatment 0.4 0.41064 1.2824 0.267 0.2819 0.9445 0.231 0.22755 0.8125 1.7548 0.9815 1415345 CBKinase1_001685 Clc1ccc(cc1)n2c(SCC(=O)Nc3cccc(Cl)c3)nc4ccccc4c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E04 compound treatment 0.133 0.14364 0.4486 0.308 0.3229 1.0818 0.231 0.22755 0.8125 1.3527 0.949 3625002 CBKinase1_001686 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)Nc2ccc(C)c(C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E05 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 -0.067 -0.07045 -0.2515 0.3167 0.3921 3625003 CBKinase1_001687 N#Cc1ccccc1CSc2ncn[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E06 compound treatment 0.009 0.019639 0.0613 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.2266 -0.6839 3625004 CBKinase1_001688 FC(F)(F)c1nc2ccccc2n1CC(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E07 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 -0.062 -0.06545 -0.2337 0.411 0.5443 1635829 CBKinase1_001689 OC(=O)c1cccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(F)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E08 compound treatment -0.133 -0.12236 -0.3821 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.0964 0.1763 1733234 CBKinase1_001690 CCc1ccc(OCC(=O)Nc2ccccc2C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E09 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.143 0.13955 0.4983 0.0784 0.1231 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E10 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3541 -0.6804 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 1667112 CBKinase1_001691 CCOc1ccc(cc1)n2c(SCc3nc4ccccc4[nH]3)nc5sc6CCCCc6c5c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E12 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.0186 0.0218 1479340 CBKinase1_001692 Cc1ccc(cc1NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c3nc4ncccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E13 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 -0.143 -0.14645 -0.5229 -0.2257 -0.3573 1284691 CBKinase1_001693 CC1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E14 compound treatment 0.074 0.084639 0.2643 0.438 0.4529 1.5174 -0.133 -0.13645 -0.4872 0.7474 0.4626 1726901 CBKinase1_001694 Brc1cncc(c1)C(=O)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E15 compound treatment 0.067 0.077639 0.2425 0.045 0.059904 0.2007 0.077 0.07355 0.2626 0.4075 0.994 3625005 CBKinase1_001695 COc1ccccc1N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E16 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5755 0.856 1588243 CBKinase1_001696 COc1ccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4c(=O)o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E17 mock treatment 0.133 0.14364 0.4486 -0.077 -0.062096 -0.208 -0.133 -0.13645 -0.4872 -0.1424 -0.2052 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E18 mock treatment -0.119 -0.10836 -0.3384 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.5859 -0.7298 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E19 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 -0.125 -0.12845 -0.4586 -0.2405 -0.4402 3625006 CBKinase1_001697 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(NC(=O)C)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E20 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 3625007 CBKinase1_001698 CN1CCN(CC1)C(=O)CN(c2c(C)cccc2C)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E21 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.8514 0.9281 3625008 CBKinase1_001699 CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c2ccc(Cl)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E22 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.5653 0.939 3625009 CBKinase1_001700 Cc1ccc(Cl)cc1NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E23 compound treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.3081 -0.7945 1666952 CBKinase1_001701 Cc1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4cc(Cl)ccc4o3)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 E24 compound treatment 0.2 0.21064 0.6578 0.063 0.077904 0.261 0.125 0.12155 0.434 0.781 0.9408 3625010 CBKinase1_001702 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c2cccc(Br)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F01 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.3164 0.8597 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F02 mock treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.5428 0.9475 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F03 compound treatment 0.125 0.13564 0.4236 0.235 0.2499 0.8373 0.133 0.12955 0.4626 0.995 0.9511 1346156 CBKinase1_001703 COc1ccc(OC)c(NC(=O)CN(c2ccccc2Br)S(=O)(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F04 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0541 -0.16 3625011 CBKinase1_001704 COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(OCc4cnn(c4)c5ccccc5)c(C)c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F05 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.0616 -0.4652 1185235 CBKinase1_001705 Ic1ccc(OCC(=O)Nc2cccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F06 compound treatment -0.1 -0.089361 -0.2791 -0.154 -0.1391 -0.466 -0.042 -0.04545 -0.1623 -0.5239 -0.9241 1197230 CBKinase1_001706 COC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c4ccc(F)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F07 compound treatment 0.214 0.22464 0.7015 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 0.1508 0.1958 1152523 CBKinase1_001707 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4s3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F08 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3747 -0.6763 3625012 CBKinase1_001708 CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F09 mock treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.2255 0.329 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F10 mock treatment 0.533 0.54364 1.6977 0.6 0.6149 2.0601 0.571 0.56755 2.0265 3.3396 0.9964 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F11 compound treatment 0.2 0.21064 0.6578 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 0.1435 0.1988 1946991 CBKinase1_001709 Cc1cc2nc(oc2cc1C)c3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F12 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.8644 0.9807 1411625 CBKinase1_001710 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4C)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F13 compound treatment 0.25 0.26064 0.8139 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.7489 0.7858 3625013 CBKinase1_001711 Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c3ccc(Cl)cc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F14 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.6546 0.9707 3625014 CBKinase1_001712 CCc1cccc(C)c1NC(=O)CSc2nnc(c3ccc(Cl)cc3Cl)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F15 compound treatment 0.375 0.38564 1.2043 0.4 0.4149 1.3901 0.2 0.19655 0.7018 1.903 0.9667 3625015 CBKinase1_001713 Cc1cc(=O)nc(SCc2nc3ccc(cc3[nH]2)[N+](=O)[O-])[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F16 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1282 0.2588 3625016 CBKinase1_001714 Cc1cc(Br)ccc1OCC(=O)Nc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F17 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F18 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F19 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.6596 0.722 3625017 CBKinase1_001715 COc1ccc(N(CC(=O)N2CCN(CC2)c3ccccc3F)S(=O)(=O)C)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F20 compound treatment 0.267 0.27764 0.867 0.412 0.4269 1.4303 -0.154 -0.15745 -0.5622 1.0018 0.5677 3625018 CBKinase1_001716 CCc1cccc(C)c1NC(=O)CSc2nnc(c3ccc(C)cc3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F21 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.1449 0.3203 3625019 CBKinase1_001717 COc1cccc(c1)c2cc(C#N)c(NC(=O)c3cccc(c3)[N+](=O)[O-])o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F22 compound treatment 0.294 0.30464 0.9514 0.389 0.4039 1.3532 0.313 0.30955 1.1053 1.9687 0.9896 1736675 CBKinase1_001718 COc1cc(NS(=O)(=O)c2ccc(NC(=O)C3(CC4CC5CC(C4)C3)C5)cc2)ncn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F23 compound treatment 0.6 0.61064 1.907 0.467 0.4819 1.6145 0.267 0.26355 0.941 2.5764 0.965 3625020 CBKinase1_001719 COc1ccc(CC(=O)Nc2ccc(O)cc2C(=O)O)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 F24 compound treatment 0.059 0.069639 0.2175 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.3387 -0.5516 3625021 CBKinase1_001720 COc1ccc(cc1O)C(Nc2cc(C)ccn2)c3ccc4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G01 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.193 -0.3741 1667602 CBKinase1_001721 COc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)COc4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G02 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.2 -0.20345 -0.7264 -0.4913 -0.6603 3625022 CBKinase1_001722 CC(=O)c1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G03 mock treatment -0.049 -0.038361 -0.1198 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.0744 0.2589 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G04 mock treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.2699 -0.4519 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G05 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 0.125 0.12155 0.434 -0.0705 -0.1157 3625023 CBKinase1_001723 CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2cccs2)c3ccc(C)o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G06 compound treatment 0.111 0.12164 0.3799 -0.353 -0.3381 -1.1327 -0.062 -0.06545 -0.2337 -0.5696 -0.4679 1467768 CBKinase1_001724 Cc1ccc2nc(SCc3nc4ccccc4n3C)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G07 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1709 0.3449 3625024 CBKinase1_001725 O=C(NCCCN1CCOCC1)c2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G08 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.077 0.07355 0.2626 0.0797 0.2586 3625025 CBKinase1_001726 CCc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G09 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.133 0.12955 0.4626 1.1295 0.9762 1436221 CBKinase1_001727 OC1=C(C(N(CCCn2ccnc2)C1=O)c3ccc(Cl)cc3)C(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G10 compound treatment 0.067 0.077639 0.2425 0.6 0.6149 2.0601 0.267 0.26355 0.941 1.8727 0.8221 3625026 CBKinase1_001728 O=C(Cn1c(nc2ccccc12)c3cncs3)NCc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G11 compound treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 0.467 0.46355 1.6551 0.9861 0.5603 1629784 CBKinase1_001729 OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccc(Cl)cc3)C(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.4285 0.6475 1661309 CBKinase1_001730 O=C(CSc1nc2cccnc2[nH]1)NCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G13 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.7969 0.9328 1271125 CBKinase1_001731 CC(=C)Cn1c(SCc2nc3ccccc3[nH]2)nc4sc5CCCCc5c4c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G14 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.267 0.26355 0.941 0.9467 0.8797 3625027 CBKinase1_001732 Cc1sc2nc(SCC(=O)c3ccc(C)cc3)nc(O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G15 compound treatment 0.176 0.18664 0.5829 0.235 0.2499 0.8373 0.25 0.24655 0.8803 1.3282 0.9857 3625028 CBKinase1_001733 FC(F)(F)c1cccc(NC(=O)CSc2nnc(c3ccccc3)c(n2)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G16 compound treatment 0.4 0.41064 1.2824 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 1.0039 0.7352 3625029 CBKinase1_001734 Fc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G17 compound treatment 0.059 0.069639 0.2175 -0.125 -0.1101 -0.3689 -0.2 -0.20345 -0.7264 -0.5068 -0.601 3625030 CBKinase1_001735 COC(=O)c1ccc(C)c(NC(=O)COc2ccccc2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G18 compound treatment 0.053 0.063639 0.1987 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.3512 0.7528 3625031 CBKinase1_001736 COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)C)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G19 mock treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G20 mock treatment 0.0 0.010639 0.0332 -0.235 -0.2201 -0.7374 -0.071 -0.07445 -0.2658 -0.56 -0.7138 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G21 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.3959 0.7841 1353403 CBKinase1_001737 CCC(=O)Nc1cccc(NC(=O)COc2ccc3ccccc3c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G22 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.333 0.32955 1.1767 1.1882 0.8765 3625032 CBKinase1_001738 Cc1ccccc1OCC(=O)Nc2cccc(c3nc4cc(C)c(C)cc4o3)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G23 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4267 0.6067 3625033 CBKinase1_001739 COc1ccccc1N(CC(=O)N2CCCCC2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 G24 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.6244 0.9602 3625034 CBKinase1_001740 CS(=O)(=O)N(CC(=O)Nc1ccc(cc1)C(=O)N)c2cc(Cl)cc(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H01 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 -0.067 -0.07045 -0.2515 0.7253 0.6525 1493798 CBKinase1_001741 CCc1ccc2oc(nc2c1)c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H02 compound treatment 0.313 0.32364 1.0107 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.8335 0.7546 1552879 CBKinase1_001742 Cc1ccc(cc1)S(=O)(=O)NC(C)(C)C(=O)Oc2cc(C)c3c(c2)oc(=O)c4ccccc43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H03 mock treatment 0.235 0.24564 0.7671 -0.143 -0.1281 -0.4292 0.063 0.05955 0.2126 0.3179 0.3515 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H04 mock treatment -0.294 -0.28336 -0.8849 -0.211 -0.1961 -0.657 0.0 -0.0034497 -0.0123 -0.8973 -0.8141 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H05 compound treatment -0.059 -0.048361 -0.151 0.353 0.3679 1.2326 0.25 0.24655 0.8803 1.1327 0.7441 1547858 CBKinase1_001743 COc1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H06 compound treatment 0.059 0.069639 0.2175 -0.056 -0.041096 -0.1377 -0.118 -0.12145 -0.4336 -0.2043 -0.4051 1217434 CBKinase1_001744 Cc1ccc(OCC(=O)Nc2nc(C)cc(C)n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H07 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.3251 -0.6773 3625035 CBKinase1_001745 [O-][N+](=O)c1ccc2oc(=O)c(cc2c1)C(=O)NCCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H08 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0195 0.0602 1236571 CBKinase1_001746 CC(C)c1ccc(C)cc1OCC(=O)Nc2ccccc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H09 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.6562 0.8861 1449958 CBKinase1_001747 Oc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H10 compound treatment -0.118 -0.10736 -0.3353 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.05 -0.1176 3625036 CBKinase1_001748 COc1ccc(C)cc1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H11 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.0904 0.9077 1474117 CBKinase1_001749 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccnc4)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H12 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.125 0.12155 0.434 0.534 0.9601 1579378 CBKinase1_001750 Cc1cc(C)c(cc1C)S(=O)(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H13 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.118 -0.12145 -0.4336 -0.0805 -0.1587 3625037 CBKinase1_001751 [O-][N+](=O)c1ccc2nc(CSc3ncnc4ccccc34)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H14 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 0.023 0.0379 1870589 CBKinase1_001752 Clc1ccc(C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H15 compound treatment 0.118 0.12864 0.4017 -0.045 -0.030096 -0.1008 -0.111 -0.11445 -0.4086 -0.0622 -0.1069 1238501 CBKinase1_001753 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3CN(C(=O)C3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H16 compound treatment 0.118 0.12864 0.4017 0.611 0.6259 2.097 0.267 0.26355 0.941 1.9859 0.8511 3625038 CBKinase1_001754 CCOc1cccc(c1)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H17 compound treatment 0.176 0.18664 0.5829 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 0.0178 0.0224 3625039 CBKinase1_001755 CCCCn1cc(SCC(=O)O)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H18 compound treatment 0.056 0.066639 0.2081 -0.02 -0.0050955 -0.0171 -0.118 -0.12145 -0.4336 -0.1401 -0.291 3625040 CBKinase1_001756 COc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(C)c3C)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H19 mock treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.125 -0.12845 -0.4586 -0.3251 -0.6773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H20 mock treatment 0.059 0.069639 0.2175 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 0.1688 0.5057 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H21 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.059 0.05555 0.1983 0.7283 0.9192 3625041 CBKinase1_001757 COc1ccc(cc1)c2cc(=O)[nH]c(SCC(=O)Nc3ccc(Br)cc3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H22 compound treatment -0.059 -0.048361 -0.151 -0.267 -0.2521 -0.8446 -0.125 -0.12845 -0.4586 -0.8396 -0.863 3625042 CBKinase1_001758 Cc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H23 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1255251 CBKinase1_001759 CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 H24 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.188 0.18455 0.6589 1.0319 0.985 1870461 CBKinase1_001760 COc1ccc(cc1OC)C(=O)Nc2sc3CCCCc3c2C(=O)NC4CCS(=O)(=O)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I01 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 3625043 CBKinase1_001761 Cc1sc2ncnc(SCC(=O)c3ccc(Cl)cc3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I02 compound treatment -0.074 -0.063361 -0.1979 -0.312 -0.2971 -0.9954 -0.2 -0.20345 -0.7264 -1.1083 -0.888 1447604 CBKinase1_001762 CCC(=O)Nc1cccc(NC(=O)COc2c(C)cc(C)cc2Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I03 compound treatment 0.235 0.24564 0.7671 0.333 0.3479 1.1656 0.059 0.05555 0.1983 1.2304 0.873 3625044 CBKinase1_001763 O=C(Nc1sc2CCCCc2c1C#N)c3cc(cs3)S(=O)(=O)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I04 compound treatment 0.333 0.34364 1.0731 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.7715 0.6295 1299578 CBKinase1_001764 COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I05 mock treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.0244 0.0794 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I06 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I07 compound treatment 0.125 0.13564 0.4236 0.308 0.3229 1.0818 0.133 0.12955 0.4626 1.1362 0.9086 1217388 CBKinase1_001765 CN(C)CCCN1C(C(=C(O)C1=O)C(=O)c2cccs2)c3ccc(Cl)c(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I08 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.2897 0.5337 3625045 CBKinase1_001766 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c4ccc(Cl)c(Cl)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I09 compound treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.143 0.13955 0.4983 0.5706 0.9402 1974790 CBKinase1_001767 COc1ccc(cc1[N+](=O)[O-])C(=O)CC2(O)C(=O)N(C)c3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I10 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.1532 0.3448 1651040 CBKinase1_001768 O=S(=O)(NC1C(Sc2ncccn2)c3cccc4cccc1c34)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I11 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.4 -0.40345 -1.4405 -1.129 -0.7564 2067895 CBKinase1_001769 Cc1sc2nc(SCc3cc(O)[nH]n3)nc(N)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I12 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.5808 -0.7019 3625046 CBKinase1_001770 CCOC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])scc1c3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I13 compound treatment 0.067 0.077639 0.2425 -0.057 -0.042096 -0.141 0.0 -0.0034497 -0.0123 0.0514 0.1832 1200805 CBKinase1_001771 COc1ccccc1NC(=S)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I14 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 -0.2 -0.20345 -0.7264 0.1102 0.1131 2067817 CBKinase1_001772 Cc1ccc(cc1)S(=O)(=O)NCCSc2nncn2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I15 compound treatment 0.677 0.68764 2.1474 1.194 1.2089 3.7063 -0.045 -0.04845 -0.173 3.2798 0.7651 3625047 CBKinase1_001773 COc1ccc(cc1)S(=O)(=O)N(C)CCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I16 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.7753 0.865 3625048 CBKinase1_001774 COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I17 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.077 0.07355 0.2626 -0.077 -0.1527 3625049 CBKinase1_001775 CC(O)c1nc2ccccc2n1CCCOc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I18 compound treatment -0.267 -0.25636 -0.8006 -0.143 -0.1281 -0.4292 -0.286 -0.28945 -1.0335 -1.3067 -0.9497 3625050 CBKinase1_001776 COc1cccc(c1)N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I19 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.6 0.59655 2.13 1.1404 0.5333 3625051 CBKinase1_001777 CS(=O)(=O)N(CC(=O)NC1CC1)c2ccc(Cl)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I20 compound treatment 0.133 0.14364 0.4486 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.7275 0.7755 3625052 CBKinase1_001778 Cc1c(Cl)cccc1NC(=O)CN(c2ccccc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I21 mock treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 0.071 0.06755 0.2412 0.768 0.9434 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I22 mock treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I23 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.0755 0.1519 3625053 CBKinase1_001779 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4s3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 I24 compound treatment 0.133 0.14364 0.4486 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.6525 0.9717 3625054 CBKinase1_001780 CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J01 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.2268 -0.7365 1946624 CBKinase1_001781 Cc1cccc(c1)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J02 compound treatment -0.125 -0.11436 -0.3571 0.353 0.3679 1.2326 0.133 0.12955 0.4626 0.7725 0.5663 3625055 CBKinase1_001782 FC(F)(F)c1ccccc1NC(=O)CSc2nc3CCCc3cc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J03 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 1927181 CBKinase1_001783 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4cc(Br)ccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J04 compound treatment 0.176 0.18664 0.5829 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.6419 0.9258 3625056 CBKinase1_001784 Cc1c(OC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)ccc3c4ccccc4c(=O)oc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J05 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J06 mock treatment 0.235 0.24564 0.7671 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.1342 0.9847 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J07 compound treatment 0.2 0.21064 0.6578 0.059 0.073904 0.2476 -0.214 -0.21745 -0.7764 0.0745 0.0711 1311725 CBKinase1_001785 Cc1cc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccncc4)cc(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J08 compound treatment 0.267 0.27764 0.867 0.25 0.2649 0.8875 0.214 0.21055 0.7518 1.447 0.9975 3625058 CBKinase1_001786 Cc1sc2ncnc(SCC(=O)Nc3ccc(C)cc3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J09 compound treatment 0.2 0.21064 0.6578 -0.125 -0.1101 -0.3689 0.133 0.12955 0.4626 0.4339 0.4904 1931537 CBKinase1_001787 Cc1cccc(c1)c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J10 compound treatment 0.318 0.32864 1.0263 0.238 0.2529 0.8473 0.105 0.10155 0.3626 1.2911 0.936 1594051 CBKinase1_001788 Cc1cccnc1NCC(O)COc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J11 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 1434771 CBKinase1_001789 CC(C)c1ccc(C)cc1OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J12 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 3625059 CBKinase1_001790 Cc1cc(OCC(=O)Nc2ccccc2C(=O)N)cc(C)c1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J13 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3386 -0.9796 1486128 CBKinase1_001791 Cc1ccc(cc1NC(=O)COc2ccc(Cl)c(C)c2)c3nc4ncccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J14 compound treatment -0.25 -0.23936 -0.7475 0.278 0.2929 0.9813 -0.067 -0.07045 -0.2515 -0.0102 -0.0081 3625060 CBKinase1_001792 Brc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc4CCCc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J15 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3625061 CBKinase1_001793 [O-][N+](=O)c1ccccc1S(=O)CC(=O)Nc2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J16 compound treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 -0.133 -0.13645 -0.4872 -0.2101 -0.3627 3625062 CBKinase1_001794 CCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc3CCCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J17 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.3532 -0.6882 3625063 CBKinase1_001795 Cc1ccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J18 compound treatment -0.059 -0.048361 -0.151 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3421 -0.7516 3625064 CBKinase1_001796 COc1cc2c(cc1NC(=O)COc3ccc(Br)cc3C)oc4ccccc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J19 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.5215 0.5504 1882036 CBKinase1_001797 Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J20 compound treatment -0.2 -0.18936 -0.5914 -0.263 -0.2481 -0.8312 -0.071 -0.07445 -0.2658 -0.9748 -0.9247 3625065 CBKinase1_001798 Cc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J21 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J22 mock treatment 0.294 0.30464 0.9514 0.471 0.4859 1.6279 0.313 0.30955 1.1053 2.1273 0.9733 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J23 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.0346 0.1238 3625066 CBKinase1_001799 [O-][N+](=O)c1ccccc1NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 J24 compound treatment 0.053 0.063639 0.1987 -0.176 -0.1611 -0.5397 0.133 0.12955 0.4626 0.0702 0.0951 3625067 CBKinase1_001800 COc1ccc(cc1C)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K01 compound treatment -0.059 -0.048361 -0.151 0.438 0.4529 1.5174 0.25 0.24655 0.8803 1.2971 0.7367 1138109 CBKinase1_001801 Cc1ccc(cc1NC(=O)COc2ccc(cc2)C3CCCCC3)c4nc5ncccc5o4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K02 compound treatment 0.235 0.24564 0.7671 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -0.0408 -0.0393 1523615 CBKinase1_001802 Cc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K03 compound treatment -0.059 -0.048361 -0.151 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.1628 0.3461 1250263 CBKinase1_001803 Cc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K04 compound treatment -0.05 -0.039361 -0.1229 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.2249 0.4674 3625068 CBKinase1_001804 CCOC(=O)CC(c1ccccc1)S(=O)(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K05 compound treatment -0.111 -0.10036 -0.3134 0.563 0.5779 1.9361 0.0 -0.0034497 -0.0123 0.9298 0.474 1342712 CBKinase1_001805 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cc(C)on3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K06 compound treatment 0.037 0.047639 0.1488 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.2292 0.9064 1619331 CBKinase1_001806 Cc1ccc2oc(nc2c1)c3ccc(Cl)c(NC(=O)COc4ccc(Br)cc4)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K07 mock treatment -0.059 -0.048361 -0.151 -0.187 -0.1721 -0.5766 0.133 0.12955 0.4626 -0.153 -0.2028 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K08 mock treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 -0.067 -0.07045 -0.2515 0.3864 0.4186 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K09 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3625069 CBKinase1_001807 Cc1sc2ncnc(SCC(=O)c3cc(Cl)sc3Cl)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K10 compound treatment 0.267 0.27764 0.867 0.188 0.2029 0.6798 0.133 0.12955 0.4626 1.1601 0.9709 1788959 CBKinase1_001808 CCCCn1c(SCC(=O)N)nc2n(C)c(=O)n(C)c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 0.3085 0.4548 1548608 CBKinase1_001809 Cc1sc2nc(SCC(=O)O)n(c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.118 0.11455 0.409 0.3983 0.831 1740749 CBKinase1_001810 Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4OCCOc4c3)cc2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K13 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.201 0.4129 1870596 CBKinase1_001811 COc1ccccc1OC(C)C(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K14 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.5271 0.6708 1640250 CBKinase1_001812 Cc1ccccc1C(=O)Nc2ccc(OCC(=O)O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K15 mock treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.6321 0.8961 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K16 mock treatment -0.1 -0.089361 -0.2791 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.2535 -0.8023 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K17 compound treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 0.067 0.06355 0.2269 -0.0478 -0.076 1479863 CBKinase1_001813 Cc1cc(C)cc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4s3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K18 compound treatment 0.074 0.084639 0.2643 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 0.5825 0.7265 3625070 CBKinase1_001814 COc1ccc(cc1Cl)N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K19 compound treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.067 0.06355 0.2269 -0.1421 -0.3322 3625071 CBKinase1_001815 [O-][N+](=O)c1ccc(Oc2ccc(cc2)C(=O)Cn3nnc4ccccc34)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K20 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.8086 0.9244 3625072 CBKinase1_001816 COc1ccc(Cl)cc1N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K21 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 -0.286 -0.28945 -1.0335 -0.775 -0.7337 1180369 CBKinase1_001817 Nc1nnc(SCc2nc3ccccc3n2Cc4ccccc4)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K22 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.267 0.26355 0.941 1.2838 0.9656 3625073 CBKinase1_001818 CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K23 mock treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 -0.187 -0.19045 -0.68 -0.8348 -0.9094 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 K24 mock treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.4264 -0.9441 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L01 compound treatment 0.133 0.14364 0.4486 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.5089 0.8051 1946958 CBKinase1_001819 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(cc2)c3nc4ccccc4o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L02 compound treatment 0.375 0.38564 1.2043 0.118 0.1329 0.4453 -0.25 -0.25345 -0.905 0.4299 0.2737 1211831 CBKinase1_001820 Cc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2C)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L03 compound treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 -0.056 -0.05945 -0.2123 -0.2776 -0.7494 1685088 CBKinase1_001821 Oc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L04 compound treatment -0.059 -0.048361 -0.151 -0.053 -0.038096 -0.1276 -0.067 -0.07045 -0.2515 -0.3061 -0.9567 1867365 CBKinase1_001822 COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)NC2c3cccc(OC)c3OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L05 compound treatment 0.059 0.069639 0.2175 -0.222 -0.2071 -0.6938 0.063 0.05955 0.2126 -0.1523 -0.201 1154463 CBKinase1_001823 Cc1ccc2oc(nc2c1)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L06 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 0.294 0.29055 1.0374 0.8563 0.7896 1361741 CBKinase1_001824 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L07 mock treatment 0.059 0.069639 0.2175 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.2498 0.7931 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L08 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1933 -0.6837 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L09 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.0566 0.217 1588639 CBKinase1_001825 Cc1ccc(cc1NC(=O)COc2cc(C)c(Cl)c(C)c2)c3nc4ncccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L10 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.7657 0.999 1862851 CBKinase1_001826 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L11 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 -0.118 -0.12145 -0.4336 -0.0921 -0.1422 1225211 CBKinase1_001827 CN(C)c1nc(Nc2nc3ccccc3[nH]2)nc(n1)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L12 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3625074 CBKinase1_001828 COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCCC(C)C3)sc4CCCc24)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L13 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.5245 0.5905 3625075 CBKinase1_001829 COc1ccccc1NC(=O)CCC(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L14 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.7366 0.9253 3625076 CBKinase1_001830 CCN(CC)CC(=O)Nc1sc2CCCc2c1C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L15 mock treatment 0.188 0.19864 0.6203 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 0.1495 0.2215 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L16 mock treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 0.2 0.19655 0.7018 -0.0304 -0.0288 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L17 compound treatment -0.1 -0.089361 -0.2791 -0.111 -0.096096 -0.3219 0.059 0.05555 0.1983 -0.2325 -0.4947 3625077 CBKinase1_001831 Ic1cccc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L18 compound treatment -0.056 -0.045361 -0.1417 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.0483 0.1743 3625078 CBKinase1_001832 [O-][N+](=O)c1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L19 compound treatment 0.118 0.12864 0.4017 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.4568 0.8038 3625079 CBKinase1_001833 COc1ccccc1N(CC(=O)N(C)C)S(=O)(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L20 compound treatment -0.294 -0.28336 -0.8849 -0.105 -0.090096 -0.3018 -0.062 -0.06545 -0.2337 -0.8201 -0.851 3625080 CBKinase1_001834 Cc1ccc(cc1S(=O)(=O)NCCOc2ccc(Cl)cc2C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L21 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.1873 -0.5396 1371218 CBKinase1_001835 COC(=O)c1cc(COc2ccc3c(c2)oc(=O)c4ccccc43)c(C)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L22 compound treatment -0.187 -0.17636 -0.5508 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.4321 -0.5665 3625081 CBKinase1_001836 Cc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L23 mock treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 -0.118 -0.12145 -0.4336 0.0549 0.0833 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 L24 mock treatment 0.143 0.15364 0.4798 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 0.2928 0.4928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M01 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 3625082 CBKinase1_001837 Cc1ccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M02 compound treatment -0.2 -0.18936 -0.5914 0.313 0.3279 1.0986 0.214 0.21055 0.7518 0.7269 0.499 3625083 CBKinase1_001838 CC(O)c1cccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M03 compound treatment -0.077 -0.066361 -0.2072 -0.143 -0.1281 -0.4292 0.063 0.05955 0.2126 -0.2447 -0.4688 1676366 CBKinase1_001839 Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M04 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.6123 0.8416 1337445 CBKinase1_001840 Cc1ccc2oc(nc2c1)c3cccc(NC(=O)COc4cccc(C)c4C)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M05 compound treatment -0.095 -0.084361 -0.2635 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.5715 -0.6958 3625084 CBKinase1_001841 Cc1ccc(cc1NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M06 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0574 0.1701 3625085 CBKinase1_001842 COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M07 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.333 0.32955 1.1767 1.5019 0.9684 3625086 CBKinase1_001843 COc1ccc(cc1)C(=O)CSc2ncnc3sc4CCCCc4c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M08 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.2357 -0.5474 3625087 CBKinase1_001844 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c2ccc(Cl)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M09 mock treatment 0.067 0.077639 0.2425 0.467 0.4819 1.6145 0.071 0.06755 0.2412 1.2114 0.734 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M10 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M11 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.2134 0.2665 1623187 CBKinase1_001845 Cc1ccc(cc1)S(=O)(=O)CC(CN2CCOCC2)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M12 compound treatment 0.071 0.081639 0.2549 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.4107 0.7695 1253932 CBKinase1_001846 CCc1ccc2oc(nc2c1)c3cc(NC(=O)COc4ccc(OC)cc4)ccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M13 mock treatment -0.062 -0.051361 -0.1604 -0.048 -0.033096 -0.1109 -0.071 -0.07445 -0.2658 -0.3101 -0.9406 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M14 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.1304 0.1558 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M15 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1506908 CBKinase1_001847 Cc1ccc(C)c(OCC(=O)Nc2ccccc2C#N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M16 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.0168 0.9236 3625088 CBKinase1_001848 COc1ccc(C)cc1NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M17 compound treatment -0.143 -0.13236 -0.4134 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 -0.2195 -0.4206 1206057 CBKinase1_001849 Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M18 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 3625089 CBKinase1_001850 Cc1cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)C)ccc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M19 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.267 0.26355 0.941 0.9887 0.8936 1740660 CBKinase1_001851 Cc1cccc(OCC(=O)Nc2cccc(c3nc4cc(Cl)ccc4o3)c2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M20 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.4846 0.8261 3625090 CBKinase1_001852 COc1ccc(cc1)N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M21 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4493 0.8153 3625091 CBKinase1_001853 COCCNC(=O)c1c(NC(=O)c2ccccc2C)sc3CCCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M22 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.1919 0.9765 3625092 CBKinase1_001854 CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)O)c2cccc(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M23 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.0649 0.2379 1319491 CBKinase1_001855 Cc1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cccc1c3nc4ccccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 M24 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 1381135 CBKinase1_001856 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nc4cc(C)cc(C)c4o3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N01 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.5416 0.9239 1132630 CBKinase1_001857 Cc1cc(OCC(=O)Nc2cccnc2)cc(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N02 compound treatment 0.25 0.26064 0.8139 -0.105 -0.090096 -0.3018 0.133 0.12955 0.4626 0.5627 0.5721 1439323 CBKinase1_001858 COc1cc(C)c(cc1C)S(=O)(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N03 compound treatment 0.118 0.12864 0.4017 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.6405 0.7768 1946808 CBKinase1_001859 Oc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N04 compound treatment 0.176 0.18664 0.5829 0.267 0.2819 0.9445 0.133 0.12955 0.4626 1.1489 0.9555 1872915 CBKinase1_001860 CN(C(=O)C)c1ccc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N05 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 1946827 CBKinase1_001861 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc(cc2)c3nc4cc(Cl)ccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N06 compound treatment 0.188 0.19864 0.6203 0.056 0.070904 0.2376 0.267 0.26355 0.941 1.0386 0.9017 3625093 CBKinase1_001862 O=C(CN1CCCCC1)Nc2nonc2NC(=O)CN3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N07 compound treatment 0.4 0.41064 1.2824 0.143 0.1579 0.529 0.133 0.12955 0.4626 1.3129 0.8978 1928842 CBKinase1_001863 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N08 compound treatment 0.267 0.27764 0.867 0.056 0.070904 0.2376 0.071 0.06755 0.2412 0.777 0.8348 1351144 CBKinase1_001864 CCc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(OC)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N09 mock treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 -0.13 -0.13345 -0.4765 0.2894 0.2734 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N10 mock treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 -0.1 -0.10345 -0.3694 0.4458 0.4541 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N11 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4118 0.7535 1590784 CBKinase1_001865 Oc1ccc(NC(=O)Cn2nc(c3ccccc3)c4ccccc4c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N12 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.2695 0.4087 3625094 CBKinase1_001866 Clc1ccc(NC(=O)c2c(NC(=O)CN3CCCCC3)sc4CCCc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N13 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.333 0.32955 1.1767 0.8482 0.7054 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N14 mock treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.1408 0.3427 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N15 compound treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 0.2 0.19655 0.7018 0.9552 0.9791 3625095 CBKinase1_001867 COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N16 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 3625096 CBKinase1_001868 COC(=O)c1ccccc1NC(=O)COc2cc(C)c(Br)c(C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N17 compound treatment 0.063 0.073639 0.23 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.3705 -0.5236 3625097 CBKinase1_001869 OC(CON1C(=O)c2ccccc2C1=O)COc3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1875316 CBKinase1_001870 Cc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N19 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3625098 CBKinase1_001871 Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N20 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 -0.071 -0.07445 -0.2658 0.2562 0.4394 3625099 CBKinase1_001872 COc1ccc(NC(=O)COc2ccc(Br)cc2C)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N21 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 1.522 1.5186 4.3435 2.0587 0.4702 1234345 CBKinase1_001873 CC(C)(C)c1ccc(OCC(O)Cn2cnc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N22 compound treatment 2.579 2.5896 4.6437 3.588 3.6029 5.4752 0.92 0.91655 3.2726 7.7316 0.9799 3625100 CBKinase1_001874 COc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N23 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.2009 -0.5421 3625101 CBKinase1_001875 [O-][N+](=O)c1ccccc1NC(=O)COc2cc(Cl)c(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 N24 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.309 0.5671 1874014 CBKinase1_001876 Clc1c(sc2ccccc12)C(=O)Nc3sc4CCCCc4c3C(=O)NCc5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O01 compound treatment -0.187 -0.17636 -0.5508 -0.176 -0.1611 -0.5397 0.125 0.12155 0.434 -0.379 -0.4283 1181089 CBKinase1_001877 COc1ccc(cc1S(=O)(=O)NCc2ccco2)C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O02 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.0949 -0.1795 3625102 CBKinase1_001878 CC(C)c1ccc2oc(nc2c1)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O03 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.2 0.19655 0.7018 0.6814 0.8192 3625103 CBKinase1_001879 CCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)scc1c4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O04 compound treatment 0.0 0.010639 0.0332 0.389 0.4039 1.3532 0.063 0.05955 0.2126 0.9232 0.6738 1411692 CBKinase1_001880 Cc1nnc(s1)N2C(C(=C(O)C2=O)C(=O)c3ccco3)c4cccc(Oc5ccccc5)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O05 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.1001 -0.1664 3625104 CBKinase1_001881 CCc1cc2c(SCC(=O)c3ccc(C)cc3)ncnc2s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O06 compound treatment 0.111 0.12164 0.3799 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.3436 0.7756 3625105 CBKinase1_001882 Cc1cccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O07 compound treatment 0.176 0.18664 0.5829 0.111 0.1259 0.4218 0.067 0.06355 0.2269 0.7111 0.9425 1620006 CBKinase1_001883 O=C(COc1ccc(cc1)C2CCCCC2)Nc3cccc(c3)c4nc5ncccc5o4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O08 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.0669 0.1368 3625106 CBKinase1_001884 COc1cccc(c1)n2nnnc2SCC(=O)Nc3c(C)cc(C)cc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O09 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.5751 0.7673 3625107 CBKinase1_001885 COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3cccc(c3)[N+](=O)[O-])c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O10 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.062 -0.06545 -0.2337 -0.5705 -0.6938 1355571 CBKinase1_001886 Cc1cccc(OCC(=O)Nc2ccc(Cl)c(c2)c3nc4ccccc4o3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O11 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.2268 -0.7365 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O12 mock treatment 0.125 0.13564 0.4236 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.0762 -0.1312 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O13 compound treatment 0.0 0.010639 0.0332 -0.237 -0.2221 -0.7441 -0.125 -0.12845 -0.4586 -0.6752 -0.7719 3625108 CBKinase1_001887 CC(=O)c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)c3ccccc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O14 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.2068 -0.7285 1021944 CBKinase1_001888 OC(=O)CNC(=O)CN1C(=O)c2ccccc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O15 compound treatment 0.059 0.069639 0.2175 -0.4 -0.3851 -1.2902 0.133 0.12955 0.4626 -0.3523 -0.2538 1176559 CBKinase1_001889 Cc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O16 compound treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2614 0.7927 3625109 CBKinase1_001890 COc1ccc(C)cc1NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O17 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.1628 0.6179 1251082 CBKinase1_001891 Cc1ccc2oc(nc2c1)c3ccc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O18 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.059 -0.06245 -0.223 -0.4038 -0.7246 3625110 CBKinase1_001892 COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)C)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O19 compound treatment 0.176 0.18664 0.5829 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.8285 0.9298 3625111 CBKinase1_001893 COc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O20 compound treatment -0.176 -0.16536 -0.5164 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 -0.0617 -0.0926 3625112 CBKinase1_001894 Cc1ccc(Cl)cc1NC(=O)CN(c2ccccc2F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O21 compound treatment 0.176 0.18664 0.5829 0.235 0.2499 0.8373 0.267 0.26355 0.941 1.3632 0.9822 3625113 CBKinase1_001895 Cc1ccc(cc1NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O22 compound treatment 0.118 0.12864 0.4017 0.067 0.081904 0.2744 0.188 0.18455 0.6589 0.7708 0.9411 3625114 CBKinase1_001896 COc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O23 compound treatment 0.533 0.54364 1.6977 0.067 0.081904 0.2744 0.25 0.24655 0.8803 1.6469 0.8524 1872141 CBKinase1_001897 O=C(C(c1ccccc1)n2nnc3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 O24 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.2556 0.6038 3625115 CBKinase1_001898 Cc1cccc(C)c1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P01 compound treatment 0.188 0.19864 0.6203 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 0.1379 0.2031 1929639 CBKinase1_001899 CCc1ccc(cc1)c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P02 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 0.059 0.05555 0.1983 -0.383 -0.5874 1862720 CBKinase1_001900 Cc1cc(C)nc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P03 compound treatment -0.25 -0.23936 -0.7475 -0.105 -0.090096 -0.3018 0.125 0.12155 0.434 -0.3553 -0.388 1946844 CBKinase1_001901 CCc1ccc(cc1)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P04 compound treatment 0.188 0.19864 0.6203 0.176 0.1909 0.6396 0.2 0.19655 0.7018 1.1326 0.9986 1434542 CBKinase1_001902 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4C)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P05 compound treatment -0.056 -0.045361 -0.1417 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 -0.2632 -0.7887 1652159 CBKinase1_001903 Oc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1c3nc4ccccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P06 compound treatment 0.471 0.48164 1.5041 0.105 0.1199 0.4017 0.063 0.05955 0.2126 1.2231 0.7784 3625116 CBKinase1_001904 Cc1sc2nc(SCc3n[nH]c(=S)n3c4ccccc4)nc(N)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P07 compound treatment 0.0 0.010639 0.0332 0.158 0.1729 0.5793 0.313 0.30955 1.1053 0.9918 0.7945 3625117 CBKinase1_001905 Cc1cccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccncc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P08 compound treatment 0.059 0.069639 0.2175 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.4703 0.7267 3625118 CBKinase1_001906 FC(F)(F)c1ccccc1NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P09 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0332 0.126 1927598 CBKinase1_001907 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(Br)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P10 compound treatment 0.235 0.24564 0.7671 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.9192 0.8094 3625119 CBKinase1_001908 Cc1sc(NC(=O)C2CC(=CCC2C(=O)O)Cl)c(C#N)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P11 mock treatment 0.176 0.18664 0.5829 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.2441 0.4059 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P12 mock treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.5368 0.7655 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P13 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2686 0.7944 3625120 CBKinase1_001909 CCOC(=O)c1c(NC(=O)c2ccc(o2)c3ccccc3[N+](=O)[O-])sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P14 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 -0.118 -0.12145 -0.4336 0.1381 0.1785 3625121 CBKinase1_001910 CCNC(=O)c1c(NC(=O)COc2cccc3ccccc23)sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.375 0.37155 1.3266 0.8139 0.6129 1173335 CBKinase1_001911 O=C(CSc1ncnc2[nH]cnc12)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P16 compound treatment -0.059 -0.048361 -0.151 -0.263 -0.2481 -0.8312 -0.25 -0.25345 -0.905 -1.0896 -0.8801 3625122 CBKinase1_001912 COc1cc(NC(=O)COc2ccccc2OC)cc(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P17 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3835 0.8387 1285860 CBKinase1_001913 CC(=O)Oc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P18 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 0.059 0.05555 0.1983 0.3718 0.997 3625123 CBKinase1_001914 Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc3ccc4c(c3)oc5ccccc54)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P19 compound treatment -0.053 -0.042361 -0.1323 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 0.3535 0.46 1140371 CBKinase1_001915 Cc1ccc(cc1)C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c5ccccc52 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P20 compound treatment -0.056 -0.045361 -0.1417 0.278 0.2929 0.9813 0.125 0.12155 0.434 0.7353 0.6794 3625124 CBKinase1_001916 CCOc1ccccc1NC(=O)CSc2nc3ccccc3c(=O)n2c4cccc(c4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P21 compound treatment -0.167 -0.15636 -0.4883 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.2387 -0.4338 3625125 CBKinase1_001917 COc1ccc(OC)c(NC(=O)CN(c2cc(ccc2Cl)C(F)(F)F)S(=O)(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P22 compound treatment 0.059 0.069639 0.2175 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.1005 -0.2821 3625126 CBKinase1_001918 Cc1ccc(OCCCn2cnc3ccccc3c2=O)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P23 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.185 -0.8471 3625127 CBKinase1_001919 COc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2329 P24 compound treatment -0.067 -0.056361 -0.176 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.1882 -0.841 1875692 CBKinase1_001920 Cc1cc(C)c(c(C)c1)S(=O)(=O)NCCN2CCN(CC2)S(=O)(=O)c3c(C)cc(C)cc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A01 compound treatment 0.125 0.13564 0.4236 -0.143 -0.1281 -0.4292 0.067 0.06355 0.2269 0.1278 0.1983 3625128 CBKinase1_001921 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)Nc2ccccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A02 compound treatment 0.267 0.27764 0.867 -0.1 -0.085096 -0.2851 -0.133 -0.13645 -0.4872 0.0547 0.0529 1242039 CBKinase1_001922 Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A03 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 1297655 CBKinase1_001923 Oc1ccccc1C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c5ccccc52 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A04 compound treatment 0.176 0.18664 0.5829 0.286 0.3009 1.0081 0.214 0.21055 0.7518 1.3526 0.9758 3625129 CBKinase1_001924 CC(=O)c1cccc(NC(=O)CSc2nnc3c4ccccc4[nH]c3n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A05 compound treatment -0.2 -0.18936 -0.5914 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.457 -0.7364 3625130 CBKinase1_001925 CS(=O)(=O)NCCSCc1ccco1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A06 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.7121 0.7318 1219435 CBKinase1_001926 O=C(COc1ccccc1)Nc2nc[nH]n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A07 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4454 0.9965 1354198 CBKinase1_001927 OC1(CC(=O)c2ccc(F)cc2)C(=O)N(Cc3cccc4ccccc34)c5ccccc51 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A08 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3625131 CBKinase1_001928 Fc1ccccc1n2nnnc2SCC(=O)Nc3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A09 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3625132 CBKinase1_001929 Clc1cccc(Cl)c1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A10 compound treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9048 0.9261 3625133 CBKinase1_001930 Cc1sc2ncnc(SCC(=O)NCc3ccccc3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A11 compound treatment 0.063 0.073639 0.23 -0.125 -0.1101 -0.3689 0.111 0.10755 0.384 0.1415 0.244 1658188 CBKinase1_001931 OC(=O)CSc1cn(Cc2ccccc2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A12 compound treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 -0.0936 -0.2442 1553477 CBKinase1_001932 COC(=O)c1sc(NC(=O)COc2ccc(cc2)C(C)C)c(C#N)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A13 mock treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.4388 -0.5876 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A15 compound treatment 0.267 0.27764 0.867 0.105 0.1199 0.4017 0.429 0.42555 1.5194 1.6098 0.8968 3625134 CBKinase1_001933 Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A16 compound treatment 0.25 0.26064 0.8139 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.9056 0.8097 3625135 CBKinase1_001934 CCOc1cc(ccc1NC(=O)CC2Sc3ccccc3NC2=O)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A17 compound treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 0.286 0.28255 1.0089 -0.0233 -0.0183 1682475 CBKinase1_001935 COc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A18 compound treatment -0.333 -0.32236 -1.0067 -0.571 -0.5561 -1.8631 -0.533 -0.53645 -1.9154 -2.7627 -0.9675 3625136 CBKinase1_001936 COc1cccc(OCCSc2nc(N)cc(N)n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A19 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.4653 0.8166 3625137 CBKinase1_001937 Cc1cccc(NC(=O)C(=O)NCCCO)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A20 compound treatment -0.071 -0.060361 -0.1885 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.3359 0.5495 3625138 CBKinase1_001938 NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A21 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1125 -0.2058 1228030 CBKinase1_001939 CCOC(=O)C1CCCN(C1)S(=O)(=O)c2cccc3cccnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A22 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.9039 0.8402 3625139 CBKinase1_001940 COc1ccc2N(C(=O)CSc3nnc(C)s3)C(C)(C)CC(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A23 compound treatment 0.2 0.21064 0.6578 0.5 0.5149 1.7251 0.133 0.12955 0.4626 1.6428 0.8631 3625140 CBKinase1_001941 [O-][N+](=O)c1ccc(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 A24 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.0674 -0.4742 1871012 CBKinase1_001942 COc1ccc2N(C(=O)CSc3nc4ccccc4[nH]3)C(C)(C)CC(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B01 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.2 0.19655 0.7018 0.9068 0.9721 3625141 CBKinase1_001943 COC(=O)CCN(C(=O)c1ccc(OC(=O)C)cc1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B02 compound treatment -0.125 -0.11436 -0.3571 -0.238 -0.2231 -0.7474 -0.2 -0.20345 -0.7264 -1.0571 -0.9595 1475969 CBKinase1_001944 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(Br)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B03 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.267 0.26355 0.941 1.0052 0.8278 3625142 CBKinase1_001945 Clc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B04 compound treatment -0.125 -0.11436 -0.3571 -0.158 -0.1431 -0.4794 -0.125 -0.12845 -0.4586 -0.7478 -0.9924 1879467 CBKinase1_001946 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccccc4[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B05 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3476 -0.9843 1480982 CBKinase1_001947 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(F)c4)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B06 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.4653 0.8166 3625143 CBKinase1_001948 Cc1c(Cl)cccc1NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B07 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.0244 0.0794 3625144 CBKinase1_001949 Cc1cccc(NC(c2ccc(cc2)[N+](=O)[O-])c3ccc4ccc(C)nc4c3O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B08 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.214 -0.21745 -0.7764 -0.6769 -0.7624 3625145 CBKinase1_001950 [O-][N+](=O)c1ccccc1OCC(=O)Nc2cccc(c2)c3nc4cc(Cl)cc(Cl)c4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B09 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.7969 0.9328 3625146 CBKinase1_001951 COc1cccc(c1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])c3c(O)ccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B10 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.6481 0.9065 1297780 CBKinase1_001952 COc1ccc(OC)c(c1)N(CC(=O)N2CCC(C)CC2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B11 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.2982 0.6002 1280892 CBKinase1_001953 COc1ccc(CCNC(=O)c2ccccc2Sc3ccccc3C#N)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B12 compound treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.3218 0.5928 3625147 CBKinase1_001954 Brc1ccc(cc1)S(=O)(=O)NCCSc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B13 mock treatment -0.062 -0.051361 -0.1604 -0.724 -0.7091 -2.3757 0.067 0.06355 0.2269 -1.3332 -0.5574 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B14 mock treatment 0.0 0.010639 0.0332 -0.048 -0.033096 -0.1109 0.067 0.06355 0.2269 0.0862 0.3383 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B15 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.4372 0.5761 3625148 CBKinase1_001955 Cc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4c(F)c(F)c(F)c(F)c4F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B16 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.8553 0.8065 3625149 CBKinase1_001956 Cc1ccc(NC(=O)c2ccco2)c(NC(=O)COc3ccccc3Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B17 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.0777 0.119 1163388 CBKinase1_001957 CN(C)C(=O)c1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)N)c4ccccc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B18 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.1367 0.2982 3625150 CBKinase1_001958 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B19 compound treatment 0.375 0.38564 1.2043 0.286 0.3009 1.0081 0.133 0.12955 0.4626 1.5444 0.9433 1389302 CBKinase1_001959 CCN(CC)C(=O)c1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)N)c4ccccc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B20 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.9329 0.9877 3625151 CBKinase1_001960 NC(=O)C1(CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B21 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.9348 0.9781 1487364 CBKinase1_001961 COc1ccc(OCC(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B22 compound treatment 0.067 0.077639 0.2425 0.467 0.4819 1.6145 0.214 0.21055 0.7518 1.5062 0.838 3625152 CBKinase1_001962 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B23 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.5097 0.4971 1404399 CBKinase1_001963 OC(=O)C(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 B24 compound treatment 0.333 0.34364 1.0731 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.7791 0.6668 3625153 CBKinase1_001964 COc1ccc(cc1)n2c(SCC(=O)Nc3ccc(C)cc3)nc4sc5CCCCc5c4c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C01 compound treatment 0.471 0.48164 1.5041 0.529 0.5439 1.8222 0.313 0.30955 1.1053 2.5586 0.9809 3625154 CBKinase1_001965 COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C02 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 -0.074 -0.07745 -0.2765 -0.4521 -0.7444 1127427 CBKinase1_001966 CC(C)(C)NC(=O)Cn1c(nc2ccccc12)c3nonc3N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C03 compound treatment 0.111 0.12164 0.3799 -0.1 -0.085096 -0.2851 0.0 -0.0034497 -0.0123 0.0476 0.1002 1875161 CBKinase1_001967 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C04 compound treatment 0.188 0.19864 0.6203 0.235 0.2499 0.8373 0.2 0.19655 0.7018 1.2467 0.9924 3625155 CBKinase1_001968 [O-][N+](=O)c1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C05 compound treatment 0.176 0.18664 0.5829 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.8285 0.9298 3625156 CBKinase1_001969 [O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C06 compound treatment 0.353 0.36364 1.1356 0.176 0.1909 0.6396 0.059 0.05555 0.1983 1.1394 0.8643 3625157 CBKinase1_001970 Fc1ccc(c(F)c1)n2nnnc2SCC(=O)Nc3ccc4OCCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C07 compound treatment 0.059 0.069639 0.2175 0.278 0.2929 0.9813 0.0 -0.0034497 -0.0123 0.685 0.6815 3625158 CBKinase1_001971 CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Br)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C08 compound treatment -0.333 -0.32236 -1.0067 -0.187 -0.1721 -0.5766 -0.267 -0.27045 -0.9657 -1.4716 -0.975 1548110 CBKinase1_001972 COC(=O)c1ccccc1NC(=S)NC(=O)COc2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C09 compound treatment 0.313 0.32364 1.0107 0.176 0.1909 0.6396 0.2 0.19655 0.7018 1.358 0.9792 3625159 CBKinase1_001973 CC(=O)Nc1ccc(cc1)n2c(CCC(=O)O)ccc2c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C10 compound treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 0.0958 0.1267 1974364 CBKinase1_001974 CN(C)c1nc(Oc2ccc(OCCOc3ccccc3)nn2)nc(n1)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C11 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.2926 0.865 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C12 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4122 0.8349 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C13 compound treatment -0.187 -0.17636 -0.5508 0.412 0.4269 1.4303 -0.125 -0.12845 -0.4586 0.243 0.1519 3625160 CBKinase1_001975 COc1ccc(CC(=O)Nc2cccc(c2)C(=O)Nc3ccccc3C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C14 compound treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 -0.133 -0.13645 -0.4872 -0.2497 -0.3358 3625161 CBKinase1_001976 COc1ccc(Cl)cc1NC(=O)COc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C15 mock treatment 0.176 0.18664 0.5829 0.053 0.067904 0.2275 0.188 0.18455 0.6589 0.8483 0.9336 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C16 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.31 -0.7343 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C17 compound treatment -0.118 -0.10736 -0.3353 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.1998 0.3253 1411409 CBKinase1_001977 Fc1ccc(cc1)C(=O)c2oc3ccccc3c2NC(=O)CSc4ccccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C18 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.1503 -0.3628 1477211 CBKinase1_001978 CCOC(=O)c1c(C)oc2ccc(OCC(=O)c3ccc(Cl)cc3)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C19 compound treatment 0.176 0.18664 0.5829 0.611 0.6259 2.097 0.25 0.24655 0.8803 2.0554 0.8755 3625162 CBKinase1_001979 Cc1c(C#N)c2ccccc2n1CC(=O)NCCc3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C20 compound treatment 0.294 0.30464 0.9514 0.375 0.3899 1.3063 0.2 0.19655 0.7018 1.7086 0.9698 3625163 CBKinase1_001980 CCOc1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C21 compound treatment -0.118 -0.10736 -0.3353 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.0799 0.1681 3625164 CBKinase1_001981 Cc1ccc(NC(=O)CSc2nc(c([nH]2)c3ccccc3)c4ccccc4)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.4285 0.6475 1168469 CBKinase1_001982 CCc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C23 compound treatment 0.267 0.27764 0.867 0.188 0.2029 0.6798 0.063 0.05955 0.2126 1.0158 0.9053 3625165 CBKinase1_001983 COc1ccc2nc(Nc3nc(=O)cc(CSc4ccc(Cl)cc4)[nH]3)nc(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 C24 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.313 0.30955 1.1053 0.9148 0.7108 3625166 CBKinase1_001984 CN(C)CCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D01 compound treatment 0.375 0.38564 1.2043 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 1.0575 0.7755 1346181 CBKinase1_001985 Clc1cc(Cl)c(OCC(=O)Nc2cccnc2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D02 compound treatment 0.063 0.073639 0.23 0.111 0.1259 0.4218 -0.059 -0.06245 -0.223 0.2476 0.4674 3625167 CBKinase1_001986 CC(=O)Nc1cc(NC(=O)CCCC(=O)O)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D03 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 -0.187 -0.19045 -0.68 -0.1169 -0.1539 3625168 CBKinase1_001987 O=c1[nH]c2ccccc2n1CCCSc3nnc4c5ccccc5[nH]c4n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D04 compound treatment -0.235 -0.22436 -0.7007 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 -0.2824 -0.3274 1728813 CBKinase1_001988 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D05 compound treatment -0.15 -0.13936 -0.4352 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.0997 -0.2047 1357182 CBKinase1_001989 COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3)sc4CC(C)CCc24)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D06 compound treatment -0.25 -0.23936 -0.7475 -0.08 -0.065096 -0.2181 0.0 -0.0034497 -0.0123 -0.5646 -0.725 1977739 CBKinase1_001990 COc1ccc(cc1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])c3cc(Cl)c4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D07 compound treatment -0.222 -0.21136 -0.6601 -0.111 -0.096096 -0.3219 -0.25 -0.25345 -0.905 -1.0894 -0.9348 3625169 CBKinase1_001991 [O-][N+](=O)c1cc(ccc1NCc2ccco2)C(=O)Nc3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D08 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 -0.235 -0.23845 -0.8514 -0.3426 -0.3902 1248511 CBKinase1_001992 Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)C)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D09 compound treatment -0.471 -0.46036 -1.4377 -0.25 -0.2351 -0.7876 -0.25 -0.25345 -0.905 -1.8073 -0.9652 3625170 CBKinase1_001993 Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(cc(=O)oc3c2)C(F)(F)F)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D10 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.5047 -0.8122 1703347 CBKinase1_001994 Cc1ccc(Cl)cc1N(CC(=O)Nc2ccc(cc2)C(=O)N)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D11 mock treatment 0.0 0.010639 0.0332 -0.014 9.0448E-4 0.003 -0.062 -0.06545 -0.2337 -0.114 -0.4829 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D12 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.0807 -0.3496 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D13 compound treatment -0.176 -0.16536 -0.5164 -0.588 -0.5731 -1.92 -0.118 -0.12145 -0.4336 -1.657 -0.8143 3625172 CBKinase1_001995 O=C(COc1ccccc1)Nc2ccc3oc(nc3c2)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D14 compound treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.222 0.21855 0.7803 0.3839 0.4344 3625173 CBKinase1_001996 COc1cccc(NC(=O)CSc2nc3ccccc3n2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D15 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.2015 -0.6987 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D16 mock treatment 0.111 0.12164 0.3799 0.053 0.067904 0.2275 -0.118 -0.12145 -0.4336 0.1003 0.1618 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D17 compound treatment 0.211 0.22164 0.6922 0.167 0.1819 0.6094 0.235 0.23155 0.8268 1.2288 0.9921 3625174 CBKinase1_001997 COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D18 compound treatment 0.095 0.10564 0.3299 -0.105 -0.090096 -0.3018 0.125 0.12155 0.434 0.2668 0.4281 3625175 CBKinase1_001998 CN(CC(=O)Nc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D19 compound treatment 0.278 0.28864 0.9014 0.278 0.2929 0.9813 0.235 0.23155 0.8268 1.5643 0.9976 1256149 CBKinase1_001999 COc1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4s3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D20 compound treatment 0.167 0.17764 0.5547 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.4445 0.7412 3625176 CBKinase1_002000 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D21 compound treatment 0.235 0.24564 0.7671 -0.053 -0.038096 -0.1276 0.125 0.12155 0.434 0.6198 0.6959 1658278 CBKinase1_002001 CCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D22 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.1845 0.4013 3625177 CBKinase1_002002 O=C(CSc1ncnc2sc(cc12)c3ccccc3)NC4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D23 compound treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.1728 0.2695 1225587 CBKinase1_002003 O=C(CSc1nc2ccccc2[nH]1)n3c4CCCCc4c5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 D24 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.118 0.11455 0.409 0.5119 0.9648 1545093 CBKinase1_002004 CCC(Sc1nc2ccccc2n1CC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E01 mock treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 -0.167 -0.17045 -0.6086 -0.9406 -0.9891 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E02 mock treatment -0.067 -0.056361 -0.176 -0.02 -0.0050955 -0.0171 -0.067 -0.07045 -0.2515 -0.2567 -0.8349 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E03 compound treatment -0.2 -0.18936 -0.5914 -0.294 -0.2791 -0.9351 -0.071 -0.07445 -0.2658 -1.0347 -0.9094 3625178 CBKinase1_002005 CC(C)Cc1nnc(SCC(=O)Nc2ccc3ccccc3c2)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E04 compound treatment -0.187 -0.17636 -0.5508 -0.143 -0.1281 -0.4292 0.133 0.12955 0.4626 -0.2987 -0.3566 3625179 CBKinase1_002006 Cc1ccc2nc(oc2c1)c3ccc(C)c(NC(=O)COc4ccc(cc4)[N+](=O)[O-])c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E05 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.2897 0.5337 1621691 CBKinase1_002007 CCCc1cc(=O)oc2cc(OCc3cc(oc3C)C(=O)O)ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E06 compound treatment 0.125 0.13564 0.4236 0.214 0.2289 0.7669 0.133 0.12955 0.4626 0.9544 0.9633 3625180 CBKinase1_002008 CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E07 compound treatment 0.333 0.34364 1.0731 0.286 0.3009 1.0081 0.133 0.12955 0.4626 1.4687 0.9516 3625181 CBKinase1_002009 COC(=O)c1cccc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E08 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 3625182 CBKinase1_002010 CCOC(=O)c1c(NC(=O)C2CC(=CCC2C(=O)O)Cl)sc3CCC(C)Cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E09 mock treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.2074 -0.3888 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E10 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E11 compound treatment 0.25 0.26064 0.8139 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 0.2394 0.2769 1510683 CBKinase1_002011 CC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E12 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.4421 0.495 3625183 CBKinase1_002012 Fc1ccccc1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E13 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.214 -0.21745 -0.7764 -0.1236 -0.1315 1233165 CBKinase1_002013 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E14 compound treatment -0.261 -0.25036 -0.7819 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.8412 -0.8947 3625184 CBKinase1_002014 CCOC(=O)c1c(C)oc2ccc(OCc3cccc(c3)[N+](=O)[O-])cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E15 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.071 -0.07445 -0.2658 -0.3472 -0.7617 1373814 CBKinase1_002015 CCc1cc(=O)oc2cc(OCc3cc(oc3C)C(=O)OC)ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E16 compound treatment -0.146 -0.13536 -0.4227 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.2314 -0.4014 3625185 CBKinase1_002016 FC(F)(F)c1ccccc1NC(=O)CSc2nc3CCCCCc3cc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E17 mock treatment 0.0 0.010639 0.0332 -0.152 -0.1371 -0.4593 0.143 0.13955 0.4983 0.0417 0.0614 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E18 mock treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.067 0.06355 0.2269 0.2072 0.492 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E19 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.038 -0.04145 -0.148 -0.1748 -0.7237 1254237 CBKinase1_002017 CCOC(=O)c1c(C)oc2ccc(OCc3cc(oc3C)C(=O)OC)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E20 compound treatment -0.062 -0.051361 -0.1604 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.4812 0.6675 3625186 CBKinase1_002018 [O-][N+](=O)c1ccccc1c2ccc(o2)C(=O)NCc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E21 compound treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.538 -0.8116 3625187 CBKinase1_002019 Cc1ccc(cc1)c2noc(CSc3nnnn3c4ccccc4)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E22 compound treatment -0.4 -0.38936 -1.2159 -0.4 -0.3851 -1.2902 -0.2 -0.20345 -0.7264 -1.8663 -0.9741 1729077 CBKinase1_002020 Clc1cccc(c1)c2nc3cc(NC(=O)COc4ccccc4)ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E23 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3625188 CBKinase1_002021 COC(=O)c1ccc(cc1)n2nnnc2SCC(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 E24 compound treatment 0.643 0.65364 2.0412 0.471 0.4859 1.6279 0.333 0.32955 1.1767 2.7977 0.9769 1687685 CBKinase1_002022 Cc1cccc(c1)N2C(=O)NC(=O)C(CCc3ccncc3)(CCc4ccncc4)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F01 mock treatment 0.188 0.19864 0.6203 -0.184 -0.1691 -0.5665 0.0 -0.0034497 -0.0123 0.024 0.0285 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F02 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.339 -0.7572 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F03 compound treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 0.333 0.32955 1.1767 1.21 0.8995 1259509 CBKinase1_002023 COc1cccc(c1)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4cccs4)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F04 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.286 0.28255 1.0089 0.6241 0.5963 3625189 CBKinase1_002024 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2ccc(C)cc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.4821 0.6392 3625190 CBKinase1_002025 [O-][N+](=O)c1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F06 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.654 0.8435 3625191 CBKinase1_002026 Cc1ccc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F07 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 -0.2 -0.20345 -0.7264 -0.998 -0.9702 1459392 CBKinase1_002027 Cc1cccc(NC(c2ccc(Br)cc2)c3ccc4cccnc4c3O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F08 compound treatment 0.067 0.077639 0.2425 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 0.058 0.1169 1231321 CBKinase1_002028 CCOC(=O)c1ccccc1NC(=O)CC2Nc3ccccc3NC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F09 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F10 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.0853 0.1533 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F11 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.2886 0.3864 3625192 CBKinase1_002029 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccccc2C)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F12 compound treatment -0.067 -0.056361 -0.176 0.118 0.1329 0.4453 0.25 0.24655 0.8803 0.6637 0.6623 1450811 CBKinase1_002030 COc1ccccc1CC(=O)Nc2ccccc2C(=O)NC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F13 compound treatment 0.313 0.32364 1.0107 -0.286 -0.2711 -0.9082 0.133 0.12955 0.4626 0.3262 0.2273 3625193 CBKinase1_002031 Cc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)Nc4ccc(cc4)[N+](=O)[O-])sc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F14 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.1057 0.1337 3625194 CBKinase1_002032 O=C(CCCN1C(=O)c2cccc3cccc(C1=O)c23)N4CCN(CC4)c5ncccn5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F15 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.2009 -0.5421 3625195 CBKinase1_002033 COc1cc(ccc1NC(=S)NC(=O)COc2ccc(C)cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F16 compound treatment -0.118 -0.10736 -0.3353 -0.167 -0.1521 -0.5096 0.077 0.07355 0.2626 -0.3361 -0.5062 3625196 CBKinase1_002034 CC(C)c1cccc(C(C)C)c1NC(=O)Cn2cnc3sc4CC(C)CCc4c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F17 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.2239 0.4258 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F18 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F19 compound treatment 0.286 0.29664 0.9264 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.6862 0.7101 1176853 CBKinase1_002035 Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F20 compound treatment 161.053 161.06 7.5963 0.154 0.1689 0.5659 0.071 0.06755 0.2412 4.8517 0.6366 3625197 CBKinase1_002036 Cc1cc(Br)c(cc1C)S(=O)(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F21 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.5653 0.939 1721236 CBKinase1_002037 Cc1ccc(cc1NC(=O)COc2ccc(Cl)cc2)c3nc4ccccc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F22 compound treatment 0.667 0.67764 2.1162 0.067 0.081904 0.2744 0.214 0.21055 0.7518 1.8143 0.8019 1323078 CBKinase1_002038 COc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F23 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.5416 0.9429 1481987 CBKinase1_002039 COc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 F24 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.4127 0.8241 3625198 CBKinase1_002040 Cc1ccc(cc1NC(=O)COc2ccc(cc2)C(C)(C)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G01 compound treatment 0.25 0.26064 0.8139 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 0.7593 0.7169 3625199 CBKinase1_002041 CC(=O)Nc1cccc(NC(=O)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G02 compound treatment 0.294 0.30464 0.9514 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.8287 0.7916 1437336 CBKinase1_002042 CCCn1c2ccccc2c3nnc(SCC(=O)N4c5ccccc5Sc6ccccc46)nc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G03 mock treatment -0.375 -0.36436 -1.1379 0.3 0.3149 1.055 -0.067 -0.07045 -0.2515 -0.1931 -0.1228 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G04 mock treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.2294 0.2406 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G05 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.3073 0.5776 1250158 CBKinase1_002043 OC1(CC(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)Nc4ccccc41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G06 compound treatment 0.176 0.18664 0.5829 0.353 0.3679 1.2326 0.188 0.18455 0.6589 1.4286 0.9434 1228895 CBKinase1_002044 Fc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G07 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.063 0.05955 0.2126 0.3855 0.9988 3625200 CBKinase1_002045 CC(C)(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)Nc3ccccc3C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G08 compound treatment 0.235 0.24564 0.7671 0.5 0.5149 1.7251 0.133 0.12955 0.4626 1.7059 0.8776 3625201 CBKinase1_002046 Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1NC(=O)Nc3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G09 compound treatment 0.118 0.12864 0.4017 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 0.1178 0.1777 3625202 CBKinase1_002047 Nc1nc(CSc2ccccn2)nc(Nc3ccccc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G10 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.5263 0.9624 1862850 CBKinase1_002048 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.2 -0.20345 -0.7264 -0.4913 -0.6603 3625203 CBKinase1_002049 COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C3c4ccccc4Oc5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G12 compound treatment 0.125 0.13564 0.4236 0.167 0.1819 0.6094 0.125 0.12155 0.434 0.847 0.9851 1504700 CBKinase1_002050 Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G13 compound treatment -0.179 -0.16836 -0.5258 -0.278 -0.2631 -0.8814 -0.267 -0.27045 -0.9657 -1.37 -0.9722 1542589 CBKinase1_002051 CCN1CCN(Cc2c(C)nc3ccc(Cl)cc3c2O)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G14 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 1211282 CBKinase1_002052 COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G15 compound treatment 0.235 0.24564 0.7671 -0.429 -0.4141 -1.3873 -0.187 -0.19045 -0.68 -0.7507 -0.4352 3625204 CBKinase1_002053 Cc1ccc(cc1)c2noc(CSc3nc(C)cc(C)n3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G16 compound treatment -0.312 -0.30136 -0.9411 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -1.1001 -0.8912 1273596 CBKinase1_002054 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(C)c(C)c4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G17 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 -0.067 -0.07045 -0.2515 0.515 0.5903 1136162 CBKinase1_002055 CCc1cc2c(=O)c(c3nc(C)cs3)c(CCCC(=O)O)oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G18 compound treatment 0.059 0.069639 0.2175 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.415 0.9946 1539046 CBKinase1_002056 Cc1sc2ncnc(Nc3cccc(c3)C(=O)O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G19 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.2061 0.3896 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G20 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G21 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.2171 -0.7267 3625205 CBKinase1_002057 [O-][N+](=O)c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G22 compound treatment -0.067 -0.056361 -0.176 0.2 0.2149 0.72 -0.067 -0.07045 -0.2515 0.1688 0.2157 1206697 CBKinase1_002058 CC1CCc2sc3ncnc(NCCN4CCOCC4)c3c2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G23 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.0241 0.0629 1402130 CBKinase1_002059 Cc1cc(C)c(OCC(=O)Nc2cccnc2)c(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 G24 compound treatment -0.2 -0.18936 -0.5914 0.176 0.1909 0.6396 0.313 0.30955 1.1053 0.666 0.4732 3625206 CBKinase1_002060 O=C(Cc1cccnc1)Nc2c3CCCc3nc4CCCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H01 compound treatment 0.0 0.010639 0.0332 0.105 0.1199 0.4017 -0.059 -0.06245 -0.223 0.1224 0.2657 1656247 CBKinase1_002061 COc1cccc(C2N(CCN(C)C)C(=O)C(=C2C(=O)c3ccco3)O)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.167 -0.17045 -0.6086 -0.3034 -0.4961 1430284 CBKinase1_002062 COC(=O)C1=C(C)NC(=S)NC1c2cccc(OC)c2OCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H03 mock treatment 0.118 0.12864 0.4017 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.0889 -0.1572 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H04 mock treatment 0.0 0.010639 0.0332 -0.4 -0.3851 -1.2902 -0.118 -0.12145 -0.4336 -0.9761 -0.7169 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H05 compound treatment 0.211 0.22164 0.6922 0.263 0.2779 0.9311 0.222 0.21855 0.7803 1.3877 0.9925 3625207 CBKinase1_002063 COc1cc(Br)c(CCNC(=O)c2ccco2)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.056 -0.05945 -0.2123 -0.0745 -0.3379 1740911 CBKinase1_002064 Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H07 compound treatment -0.105 -0.094361 -0.2947 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.0663 0.1288 1335893 CBKinase1_002065 Clc1cc(Cl)c(cc1Cl)S(=O)(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H08 compound treatment 0.056 0.066639 0.2081 0.105 0.1199 0.4017 -0.056 -0.05945 -0.2123 0.2295 0.4593 1442684 CBKinase1_002066 COc1cccc(c1)N(CC(=O)Nc2c(C)n(C)n(c3ccccc3)c2=O)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H09 compound treatment 0.167 0.17764 0.5547 -0.105 -0.090096 -0.3018 0.118 0.11455 0.409 0.3822 0.5079 3625208 CBKinase1_002067 Cc1ccc(cc1[N+](=O)[O-])C(=O)CC2(O)C(=O)Nc3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H10 compound treatment -0.111 -0.10036 -0.3134 -0.118 -0.1031 -0.3454 -0.187 -0.19045 -0.68 -0.773 -0.9374 1605646 CBKinase1_002068 CC(c1ccccc1)n2c(CCCO)nc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3625209 CBKinase1_002069 Cc1ccnc(NS(=O)(=O)c2cc(ccc2C)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H12 compound treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 0.059 0.05555 0.1983 -0.2897 -0.4853 3625210 CBKinase1_002070 COc1cc(cc(OC)c1OC)C(=O)NC(=S)Nc2cccc(c3nc4ncccc4o3)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H13 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.059 0.05555 0.1983 0.6234 0.8884 1742447 CBKinase1_002071 CCCn1c2ccccc2c3nnc(SCCN4CCCCC4)nc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H14 compound treatment 0.625 0.63564 1.985 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 0.9101 0.4466 3625211 CBKinase1_002072 Fc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H15 compound treatment 0.294 0.30464 0.9514 0.25 0.2649 0.8875 -0.062 -0.06545 -0.2337 0.9267 0.7011 1786341 CBKinase1_002073 COc1ccccc1NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4OC)cc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H16 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.2694 0.5637 3625212 CBKinase1_002074 Fc1ccc(cc1)C(=O)CSc2nnc(c3ccco3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H17 compound treatment -0.125 -0.11436 -0.3571 0.111 0.1259 0.4218 -0.1 -0.10345 -0.3694 -0.1759 -0.2646 3625213 CBKinase1_002075 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Br)c4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H18 compound treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.408 -0.946 3625214 CBKinase1_002076 CCOC(=O)CSc1ncnc2scc(c3ccc(Cl)cc3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H19 mock treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.0439 -0.1489 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H20 mock treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.267 0.26355 0.941 0.5991 0.6084 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1294446 CBKinase1_002077 Cc1nnc(NCc2ccco2)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H22 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1854 -0.8475 3625215 CBKinase1_002078 Cc1cccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H23 compound treatment -0.312 -0.30136 -0.9411 -0.25 -0.2351 -0.7876 -0.333 -0.33645 -1.2013 -1.6917 -0.9851 1643016 CBKinase1_002079 CCc1ccc(cc1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 H24 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 3625216 CBKinase1_002080 Cn1c(Cc2cccc3ccccc23)nnc1SCc4ccccc4C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I01 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 -0.231 -0.23445 -0.8371 -0.9179 -0.925 3625217 CBKinase1_002081 Cc1ccc(C(=O)CSc2nnc(c3cccc(F)c3)n2c4ccccc4)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I02 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.7703 -0.9915 1719089 CBKinase1_002082 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(Br)c4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I03 compound treatment 0.267 0.27764 0.867 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 0.265 0.2781 3625218 CBKinase1_002083 COc1ccc(NC(=O)CN2CCN(CC2)C(=O)c3ccco3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I04 compound treatment -0.145 -0.13436 -0.4196 0.077 0.091904 0.3079 -0.077 -0.08045 -0.2872 -0.2303 -0.3875 1384350 CBKinase1_002084 CCCn1c2ccccc2c3nnc(SCC(=O)Nc4cccc5ccccc45)nc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I05 mock treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.077 0.07355 0.2626 0.4694 0.9949 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I06 mock treatment -0.133 -0.12236 -0.3821 -0.077 -0.062096 -0.208 -0.133 -0.13645 -0.4872 -0.622 -0.9523 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I07 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 0.3648 0.3466 3625219 CBKinase1_002085 COC(=O)c1cc(NC(=O)COc2ccccc2OC)cc(c1)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I08 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.267 -0.27045 -0.9657 -0.3959 -0.3983 3625220 CBKinase1_002086 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(F)cc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I09 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 -0.0444 -0.1348 3625221 CBKinase1_002087 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2)c3ccccc3Oc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I10 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.8327 0.9989 1336343 CBKinase1_002088 CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc3CCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I11 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1343 0.2565 1258026 CBKinase1_002089 Cc1cc(C)n(CC(O)CN2C(=O)NC(C)(C)C2=O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I12 compound treatment 0.143 0.15364 0.4798 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.3418 -0.3649 1862848 CBKinase1_002090 COc1ccc(cc1Cl)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I13 compound treatment -0.032 -0.021361 -0.0667 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1632 -0.5857 3625222 CBKinase1_002091 CC1(C)NC(=O)N(CC(O)CNC2(CC3CC4CC(C3)C2)C4)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I14 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 -0.2 -0.20345 -0.7264 -0.002 -0.0022 1130584 CBKinase1_002092 Cc1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2c5ccccc5)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I15 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4126 0.8421 3625223 CBKinase1_002093 Clc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I16 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1199 0.2386 1578426 CBKinase1_002094 Cc1sc2nc3scc(CC(=O)NCCO)n3c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I17 compound treatment -0.067 -0.056361 -0.176 0.385 0.3999 1.3398 0.143 0.13955 0.4983 0.9596 0.6663 3625224 CBKinase1_002095 Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(F)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I18 compound treatment -0.2 -0.18936 -0.5914 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.457 -0.7364 3625225 CBKinase1_002096 Cc1c(cccc1[N+](=O)[O-])C(=O)NC(=S)Nc2ncccc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I19 compound treatment 0.267 0.27764 0.867 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.5313 0.5779 3625226 CBKinase1_002097 Brc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I20 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.5396 0.7735 3625227 CBKinase1_002098 COC(=O)CNC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I21 mock treatment 0.067 0.077639 0.2425 -0.267 -0.2521 -0.8446 -0.071 -0.07445 -0.2658 -0.5011 -0.5459 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I22 mock treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I23 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.25 -0.25345 -0.905 -0.6041 -0.655 1412997 CBKinase1_002099 CCc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 I24 compound treatment -0.133 -0.12236 -0.3821 -0.176 -0.1611 -0.5397 -0.067 -0.07045 -0.2515 -0.6775 -0.9575 1788386 CBKinase1_002100 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3COc4ccccc4O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J01 compound treatment 0.2 0.21064 0.6578 33.929 33.944 7.4651 -0.267 -0.27045 -0.9657 4.1322 0.5469 1862852 CBKinase1_002101 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4Br)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J02 compound treatment 0.286 0.29664 0.9264 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.4192 0.4435 1517675 CBKinase1_002102 COc1ccc(cc1OC)C(Nc2ccccn2)c3ccc4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J03 compound treatment 0.133 0.14364 0.4486 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.0992 -0.1567 1349641 CBKinase1_002103 Cc1ccc(Cl)cc1NC(=O)C2CC=CCC2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J04 compound treatment 0.625 0.63564 1.985 -0.111 -0.096096 -0.3219 -0.071 -0.07445 -0.2658 0.8067 0.3977 1138447 CBKinase1_002104 OC(=O)CCCC(=O)Nc1ccc(N2CCOCC2)c(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J05 mock treatment -0.143 -0.13236 -0.4134 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 -0.4845 -0.5902 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J06 mock treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.2079 -0.3799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J07 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.214 0.21055 0.7518 1.0052 0.9414 1368934 CBKinase1_002105 Cc1cccc(C)c1N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J08 compound treatment -0.067 -0.056361 -0.176 0.385 0.3999 1.3398 0.071 0.06755 0.2412 0.8112 0.5909 1629292 CBKinase1_002106 COc1ccc(cc1)C(=O)NC(c2ccc(OC)c(OC)c2)c3cc(Cl)c4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J09 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.4721 0.6518 1637150 CBKinase1_002107 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4CCCCc4c3cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J10 compound treatment -0.067 -0.056361 -0.176 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.6017 0.6738 1481151 CBKinase1_002108 Cc1ccc2nc(oc2c1)c3ccc(C)c(NC(=O)COc4cc(C)cc(C)c4)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J11 compound treatment 0.188 0.19864 0.6203 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 0.0394 0.0479 1862846 CBKinase1_002109 Cc1ccc(cc1C)c2nc3cc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J12 compound treatment 0.211 0.22164 0.6922 0.118 0.1329 0.4453 0.267 0.26355 0.941 1.2 0.9599 3625228 CBKinase1_002110 COc1ccc(C)cc1N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J13 compound treatment -0.176 -0.16536 -0.5164 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.1107 0.1483 1597085 CBKinase1_002111 CCCn1c2ccccc2c3nnc(SCC(=O)O)nc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J14 compound treatment 0.375 0.38564 1.2043 0.357 0.3719 1.246 0.0 -0.0034497 -0.0123 1.4076 0.8123 3625229 CBKinase1_002112 Cc1ccc(Cl)cc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J15 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3625230 CBKinase1_002113 COc1ccc(cc1)C(=O)CCC(=O)Nc2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J16 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.5245 0.5905 1390042 CBKinase1_002114 CC(C)c1ccc(C)cc1OCc2ccc(o2)C(=O)Nc3sc4CCCCc4c3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J17 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 1594854 CBKinase1_002115 Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1NC(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J18 compound treatment 0.2 0.21064 0.6578 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.1235 -0.1316 3625231 CBKinase1_002116 OCCN(C1=NS(=O)(=O)c2ccccc12)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J19 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.54 0.613 3625232 CBKinase1_002117 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccccc4Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J20 compound treatment 0.333 0.34364 1.0731 0.538 0.5529 1.8524 0.214 0.21055 0.7518 2.1231 0.9357 1667628 CBKinase1_002118 NC(=O)c1c(NC(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J21 mock treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 0.1616 0.2525 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J22 mock treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.6108 0.6861 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J23 compound treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.4139 0.9993 3625233 CBKinase1_002119 Cc1ccc(cc1)C(Nc2ccccn2)c3ccc4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 J24 compound treatment 0.25 0.26064 0.8139 0.059 0.073904 0.2476 0.095 0.09155 0.3269 0.8016 0.8795 3625234 CBKinase1_002120 Oc1ccccc1CN(C2=NS(=O)(=O)c3ccccc23)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K01 compound treatment -0.1 -0.089361 -0.2791 0.375 0.3899 1.3063 -0.062 -0.06545 -0.2337 0.4581 0.3379 3022173 CBKinase1_002121 OC(=O)CCC(=O)N1N=C(CC1c2ccccc2F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K02 compound treatment 0.125 0.13564 0.4236 -0.1 -0.085096 -0.2851 -0.187 -0.19045 -0.68 -0.3126 -0.3677 3625235 CBKinase1_002122 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4ccc(C)cc4C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K03 compound treatment 0.313 0.32364 1.0107 -0.259 -0.2441 -0.8178 -0.133 -0.13645 -0.4872 -0.1699 -0.1224 3625236 CBKinase1_002123 Cc1oc(cc1COc2cc(C)cc3oc(=O)c4CCCCc4c23)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K04 compound treatment -0.154 -0.14336 -0.4477 -0.25 -0.2351 -0.7876 -0.133 -0.13645 -0.4872 -0.9945 -0.9668 1513405 CBKinase1_002124 COc1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(I)c4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K05 compound treatment -0.062 -0.051361 -0.1604 0.048 0.062904 0.2107 0.067 0.06355 0.2269 0.1601 0.459 3625237 CBKinase1_002125 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K06 compound treatment 0.235 0.24564 0.7671 0.059 0.073904 0.2476 0.2 0.19655 0.7018 0.991 0.9273 1973544 CBKinase1_002126 CCC(Sc1nncn1C)C(=O)Nc2ccc(cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K07 mock treatment 0.063 0.073639 0.23 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.2324 -0.3513 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K08 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.4586 -0.7567 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K09 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1463 0.3236 3625238 CBKinase1_002127 Cc1cc(Cl)ccc1NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K10 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 0.4556 0.6614 1444742 CBKinase1_002128 COc1c(Cl)c(Cl)ccc1S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc(Cl)c(Cl)c3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K11 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.4548 0.5925 3625239 CBKinase1_002129 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3c4ccccc4Oc5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K12 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 3625240 CBKinase1_002130 OCCCn1c(/C=C/c2cc(Br)ccc2O)nc3ccccc3c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K13 compound treatment 0.063 0.073639 0.23 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.6248 0.8773 1652494 CBKinase1_002131 Cc1onc(c1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)c4ccccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K14 compound treatment 0.0 0.010639 0.0332 -0.05 -0.035096 -0.1176 -0.187 -0.19045 -0.68 -0.4413 -0.6387 1374581 CBKinase1_002132 COc1ccc(OCC(=O)Nc2sc3CCCc3c2C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K15 mock treatment 0.0 0.010639 0.0332 0.03 0.044904 0.1504 -0.187 -0.19045 -0.68 -0.2866 -0.411 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K16 mock treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.6675 -0.7599 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K17 compound treatment 0.235 0.24564 0.7671 0.467 0.4819 1.6145 0.143 0.13955 0.4983 1.6627 0.896 1632403 CBKinase1_002133 CCc1cc2c(=O)c(c3nc(C)cs3)c(CCC(=O)O)oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K18 compound treatment -0.235 -0.22436 -0.7007 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.5186 -0.5913 3625242 CBKinase1_002134 COC(=O)c1c(C)oc2ccc(OCc3cccc(c3)[N+](=O)[O-])cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K19 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.0577 0.1925 3625243 CBKinase1_002135 Oc1nc(CSc2nc(cc(=O)[nH]2)c3ccccc3)nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K20 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 3625244 CBKinase1_002136 COc1cccc(c1)c2nc(SCC(=O)Nc3cccc(c3)C(F)(F)F)[nH]c(=O)c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K21 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 -0.067 -0.07045 -0.2515 0.54 0.5363 3625245 CBKinase1_002137 [O-][N+](=O)c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K22 compound treatment 3.0 3.0106 4.8576 0.4 0.4149 1.3901 -0.11 -0.11345 -0.4051 3.3732 0.6655 1266940 CBKinase1_002138 OCCN1CCN(CC(O)COc2ccc3CCCc3c2)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K23 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.2304 0.4028 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 K24 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.1032 -0.2002 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L01 compound treatment 0.125 0.13564 0.4236 0.353 0.3679 1.2326 -0.187 -0.19045 -0.68 0.5636 0.3834 1205188 CBKinase1_002139 Cc1sc(NC(=O)COc2ccc(C)cc2)c(C(=O)N)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L02 compound treatment -0.294 -0.28336 -0.8849 -0.118 -0.1031 -0.3454 -0.267 -0.27045 -0.9657 -1.2678 -0.936 1525643 CBKinase1_002140 Cc1ccnc(NC(c2ccc(cc2)C(C)(C)C)c3ccc4cccnc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L03 compound treatment 0.389 0.39964 1.248 0.211 0.2259 0.7568 0.063 0.05955 0.2126 1.2803 0.868 3625246 CBKinase1_002141 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L04 compound treatment -0.118 -0.10736 -0.3353 -0.158 -0.1431 -0.4794 0.067 0.06355 0.2269 -0.3394 -0.5408 1361269 CBKinase1_002142 Nc1c(Cl)cc(NC(=O)CCCC(=O)O)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L05 compound treatment 0.0 0.010639 0.0332 0.107 0.1219 0.4084 0.125 0.12155 0.434 0.5056 0.847 3625247 CBKinase1_002143 Clc1ccc(NC(=O)C(=O)NCc2ccccn2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L06 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.5368 0.7655 3625248 CBKinase1_002144 COc1cccc(c1)N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L07 mock treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.059 0.05555 0.1983 0.6035 0.9555 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L08 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2854 0.8968 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L09 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.7515 0.9324 3625249 CBKinase1_002145 FC(F)(F)c1ccccc1NC(=O)CSc2nc(cc(c2C#N)C(F)(F)F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L10 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1282 0.2588 1254512 CBKinase1_002146 Cc1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L11 compound treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.2409 -0.4613 1639625 CBKinase1_002147 Fc1ccccc1NC(=O)CSc2nc3cccnc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L12 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.3128 -0.9787 1668167 CBKinase1_002148 COc1ccc(cc1)N(C(C)C(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L13 compound treatment -0.125 -0.11436 -0.3571 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.3992 -0.8299 3625250 CBKinase1_002149 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L14 compound treatment 0.25 0.26064 0.8139 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.7651 0.7234 3625251 CBKinase1_002150 COc1ccc(cc1)c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2c4ccccc4C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L15 mock treatment 0.059 0.069639 0.2175 0.2 0.2149 0.72 0.188 0.18455 0.6589 0.9217 0.9217 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L16 mock treatment -0.118 -0.10736 -0.3353 -0.368 -0.3531 -1.183 0.0 -0.0034497 -0.0123 -0.8837 -0.7187 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L17 compound treatment -0.107 -0.096361 -0.3009 -0.15 -0.1351 -0.4526 0.0 -0.0034497 -0.0123 -0.4422 -0.8133 1217421 CBKinase1_002151 OC(=O)CCNC(=O)c1cncc(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625252 CBKinase1_002152 Cn1c(SCC(=O)n2c3CCCCc3c4ccccc24)nnc1c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L19 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 -0.059 -0.06245 -0.223 0.2462 0.4716 1308295 CBKinase1_002153 CCOc1ccccc1Nc2nc(Nc3ccccc3OCC)nc(Sc4nnc(C)s4)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L20 compound treatment -0.059 -0.048361 -0.151 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.2982 0.4281 3625253 CBKinase1_002154 FC(F)(F)c1cc(NC(=O)CNS(=O)(=O)c2ccccc2)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L21 compound treatment 0.118 0.12864 0.4017 0.25 0.2649 0.8875 0.25 0.24655 0.8803 1.2526 0.954 3625254 CBKinase1_002155 CC(=O)COc1cc(OCC(=O)C)c2c(C)cc(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L22 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -0.4645 -0.6647 3625255 CBKinase1_002156 Clc1cc(Cl)cc(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L23 mock treatment 0.118 0.12864 0.4017 -0.046 -0.031096 -0.1042 0.0 -0.0034497 -0.0123 0.1647 0.3966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 L24 mock treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.0703 0.1266 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M01 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.6852 0.9046 3625256 CBKinase1_002157 COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M02 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 -0.2 -0.20345 -0.7264 -0.1404 -0.141 1192929 CBKinase1_002158 Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M03 compound treatment 0.533 0.54364 1.6977 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 1.1238 0.6542 3625257 CBKinase1_002159 Clc1ccc(NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M04 compound treatment 0.063 0.073639 0.23 0.429 0.4439 1.4872 0.077 0.07355 0.2626 1.143 0.7482 3625258 CBKinase1_002160 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3(CC4CC5CC(C4)CC3)C5)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1357963 CBKinase1_002161 Cc1ccc(OCC(=O)Nc2ccccc2C#N)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M06 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.722 0.8598 1119229 CBKinase1_002162 CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc4cccc5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M07 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.677 0.899 3625259 CBKinase1_002163 Cc1ccc2NC(=O)C(O)(CC(=O)c3cccc(c3)[N+](=O)[O-])c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M08 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 -0.2101 -0.4019 1311293 CBKinase1_002164 Cc1cc(C)c(OCC(=O)Nc2ccccc2C#N)c(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M09 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.214 0.21055 0.7518 0.2248 0.2644 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M10 mock treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.214 0.21055 0.7518 0.896 0.8339 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M11 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.1609 0.3555 3625260 CBKinase1_002165 COc1ccc(cc1)c2ccc(CCC(=O)O)n2c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M12 compound treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.2 0.19655 0.7018 1.0556 0.9865 1722721 CBKinase1_002166 CCCn1c2ccccc2c3nnc(SCC(=O)N)nc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M13 mock treatment 0.0 0.010639 0.0332 -0.057 -0.042096 -0.141 0.0 -0.0034497 -0.0123 -0.0694 -0.4769 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M14 mock treatment 0.438 0.44864 1.4011 -0.083 -0.068096 -0.2281 0.0 -0.0034497 -0.0123 0.6701 0.472 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M15 compound treatment 0.133 0.14364 0.4486 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.7972 0.7624 1876249 CBKinase1_002167 Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M16 compound treatment -0.053 -0.042361 -0.1323 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0827 0.2608 3625261 CBKinase1_002168 CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c(c2)[N+](=O)[O-])sc3CCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M17 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 -0.214 -0.21745 -0.7764 -0.1024 -0.1065 1541691 CBKinase1_002169 O=c1cc(nc(SCc2nc3ccccc3[nH]2)[nH]1)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M18 compound treatment 0.267 0.27764 0.867 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.8176 0.8596 1550857 CBKinase1_002170 CC(C)Oc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M19 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3625262 CBKinase1_002171 CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)cc2C)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M20 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 3625263 CBKinase1_002172 OCCCNc1ncnc2scc(c3ccccc3)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M21 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.07 -0.1507 3625264 CBKinase1_002173 CCOC(=O)c1ccc(NC(=O)Cn2c(nc3ccccc23)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M22 compound treatment 0.313 0.32364 1.0107 0.5 0.5149 1.7251 0.333 0.32955 1.1767 2.2589 0.9737 1207996 CBKinase1_002174 CC1=C(C(c2cccnc2)n3ncnc3N1)C(=O)Nc4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M23 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 -0.062 -0.06545 -0.2337 0.4478 0.5347 3625265 CBKinase1_002175 Cn1c(SCCSc2nnc(c3ccccc3)n2C)nnc1c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 M24 compound treatment -0.067 -0.056361 -0.176 -0.235 -0.2201 -0.7374 0.133 0.12955 0.4626 -0.2603 -0.2931 1075019 CBKinase1_002176 [O-][N+](=O)c1ccc(OCC(=O)Nc2cccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N01 compound treatment -0.176 -0.16536 -0.5164 -0.071 -0.056096 -0.1879 -0.062 -0.06545 -0.2337 -0.5416 -0.9069 1338267 CBKinase1_002177 Cc1ccc(cc1)C(=O)CSc2nnc3c4ccccc4n(CC=C)c3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N02 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.4278 0.5934 3625266 CBKinase1_002178 Cc1cccc(NC(c2ccc3ccc(C)nc3c2O)c4ccccc4[N+](=O)[O-])n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N03 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1282 0.2588 1862849 CBKinase1_002179 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cccc(F)c4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N04 compound treatment 0.0 0.010639 0.0332 0.389 0.4039 1.3532 -0.067 -0.07045 -0.2515 0.6552 0.4759 1587171 CBKinase1_002180 COc1ccc(OCC(=O)Nc2ccc(cc2)c3nc4cc(C)ccc4o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N05 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1289 0.2781 1568119 CBKinase1_002181 Cc1cc(C)c2oc(nc2c1)c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N06 compound treatment 0.25 0.26064 0.8139 0.286 0.3009 1.0081 0.357 0.35355 1.2624 1.7808 0.9844 1464958 CBKinase1_002182 Clc1ccccc1NC(=O)Cn2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N07 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.7105 0.8264 1403499 CBKinase1_002183 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3cccc(O)c3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N08 compound treatment 0.133 0.14364 0.4486 0.5 0.5149 1.7251 0.429 0.42555 1.5194 2.1322 0.9104 1167986 CBKinase1_002184 Cc1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N09 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N10 mock treatment -0.118 -0.10736 -0.3353 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.3015 -0.7971 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N11 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.214 0.21055 0.7518 0.1223 0.1426 3625267 CBKinase1_002185 FC(F)(F)c1ccccc1NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 2088710 CBKinase1_002186 [O-][N+](=O)c1ccccc1NC(=O)CC2Sc3ccccc3NC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N13 mock treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.9273 0.9711 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N14 mock treatment 0.313 0.32364 1.0107 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 1.0192 0.8033 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N15 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.146 0.3336 3625268 CBKinase1_002187 COc1ccc(OC)c(c1)C(=O)CCC(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N16 compound treatment 0.063 0.073639 0.23 -0.05 -0.035096 -0.1176 -0.133 -0.13645 -0.4872 -0.2164 -0.3924 1245193 CBKinase1_002188 Clc1ccccc1OCc2ccc(o2)C(=O)Nc3sc4CCCCc4c3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N17 compound treatment 0.188 0.19864 0.6203 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.3884 0.5685 1340028 CBKinase1_002189 OC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N18 compound treatment 0.375 0.38564 1.2043 0.063 0.077904 0.261 0.133 0.12955 0.4626 1.1131 0.8456 3625269 CBKinase1_002190 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N19 compound treatment 0.2 0.21064 0.6578 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.2642 0.3861 1422290 CBKinase1_002191 Cc1ccccc1c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N20 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5935 0.8558 3625270 CBKinase1_002192 Cc1c(oc2ccccc12)C(=O)Nc3nnc(SCc4ccccc4F)s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N21 compound treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.2337 -0.4427 3625271 CBKinase1_002193 OC(=O)CCc1ccc(c2ccccc2)n1c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N22 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3625272 CBKinase1_002194 Cc1cccc(NC(=O)CSc2nnc(c3ccc(N)cc3)n2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N23 compound treatment -0.187 -0.17636 -0.5508 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.2781 -0.4513 1467309 CBKinase1_002195 Cc1cccc(NC(c2ccccc2)c3ccc4ccc(C)nc4c3O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 N24 compound treatment 0.118 0.12864 0.4017 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.8518 0.9778 3625273 CBKinase1_002196 Cc1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O01 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.0508 0.1905 1260588 CBKinase1_002197 Cn1cc(SCC(=O)O)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O02 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 3625274 CBKinase1_002198 CCOC(=O)c1ccccc1NC(=O)COc2ccccc2Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O03 compound treatment 0.188 0.19864 0.6203 0.211 0.2259 0.7568 0.063 0.05955 0.2126 0.9179 0.9166 3625275 CBKinase1_002199 Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O04 compound treatment 0.176 0.18664 0.5829 -0.176 -0.1611 -0.5397 -0.2 -0.20345 -0.7264 -0.3945 -0.3665 3625276 CBKinase1_002200 Cn1cnnc1SCC(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O05 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.7913 0.9141 1609519 CBKinase1_002201 COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O06 compound treatment 0.412 0.42264 1.3199 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 1.012 0.7265 1470679 CBKinase1_002202 CN(CC(=O)O)S(=O)(=O)c1ccc2OCCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O07 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4099 -0.547 3625277 CBKinase1_002203 OC(=O)CCc1ccc(c2cccs2)n1c3cccc(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O08 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1908 -0.8468 3625278 CBKinase1_002204 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccccc2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O09 compound treatment 0.267 0.27764 0.867 0.375 0.3899 1.3063 0.2 0.19655 0.7018 1.66 0.9664 1692809 CBKinase1_002205 COc1cc(OC)cc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O10 compound treatment 0.25 0.26064 0.8139 0.063 0.077904 0.261 0.1 0.09655 0.3447 0.8197 0.8893 1407440 CBKinase1_002206 COc1cc(SC)ccc1C(=O)NCCc2c[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O11 mock treatment -0.077 -0.066361 -0.2072 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2469 -0.84 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O12 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.2168 -0.4687 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O13 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.7796 0.7806 3625279 CBKinase1_002207 COc1ccccc1CC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O14 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 3625280 CBKinase1_002208 O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O15 compound treatment 0.235 0.24564 0.7671 0.222 0.2369 0.7937 -0.067 -0.07045 -0.2515 0.7559 0.6677 3625281 CBKinase1_002209 Cc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O16 compound treatment -0.059 -0.048361 -0.151 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -0.774 -0.8968 3625282 CBKinase1_002210 Oc1ccc(C(=O)CON2C(=O)c3ccccc3C2=O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O17 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.5669 0.6767 1667126 CBKinase1_002211 Nc1cc(=O)[nH]c(SCC(=O)NCc2ccco2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O18 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.6332 0.9613 3625283 CBKinase1_002212 NC(=O)C1CCN(CC(=O)Nc2ccccc2C#N)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O19 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.7498 0.7624 3625284 CBKinase1_002213 Oc1nc(CSc2nnc(c3ccccc3)n2c4ccccc4)nc5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O20 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.425 0.8485 3625285 CBKinase1_002214 COc1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nc(C)cc(C)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O21 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.6747 0.8462 1687543 CBKinase1_002215 CCOC(=O)c1sc(nc1C)N2C(C(=C(O)C2=O)C(=O)c3ccc(C)cc3)c4ccc(C)o4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O22 compound treatment 0.333 0.34364 1.0731 0.063 0.077904 0.261 0.2 0.19655 0.7018 1.1755 0.8983 1661966 CBKinase1_002216 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)nc(C)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O23 compound treatment -0.077 -0.066361 -0.2072 0.077 0.091904 0.3079 -0.083 -0.08645 -0.3087 -0.1201 -0.2488 3625286 CBKinase1_002217 Cc1ccc(CN(CC(=O)N)S(=O)(=O)c2ccc(Cl)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 O24 compound treatment 0.067 0.077639 0.2425 -0.038 -0.023096 -0.0774 -0.125 -0.12845 -0.4586 -0.1695 -0.3231 1681640 CBKinase1_002218 Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P01 compound treatment 0.529 0.53964 1.6852 0.111 0.1259 0.4218 0.125 0.12155 0.434 1.4671 0.8193 3625287 CBKinase1_002219 [O-][N+](=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P02 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.4126 0.7999 3625288 CBKinase1_002220 COc1cc2c(cc1NC(=O)C(C)Oc3ccc(Cl)cc3Cl)oc4ccccc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P03 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625289 CBKinase1_002221 COC(=O)C(NC(=O)c1ccc(o1)[N+](=O)[O-])C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P04 compound treatment -0.2 -0.18936 -0.5914 -0.222 -0.2071 -0.6938 0.0 -0.0034497 -0.0123 -0.7491 -0.8216 3625290 CBKinase1_002222 COc1ccc(Cl)cc1N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P05 compound treatment -0.268 -0.25736 -0.8037 0.118 0.1329 0.4453 0.188 0.18455 0.6589 0.1735 0.1534 3625291 CBKinase1_002223 Cc1cc(C)cc(OCC(=O)Nc2cc(ccc2C)c3nc4cc(Cl)ccc4o3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P06 compound treatment 0.235 0.24564 0.7671 -0.037 -0.022096 -0.074 -0.125 -0.12845 -0.4586 0.1354 0.1509 1178310 CBKinase1_002224 COc1ccc(cc1OC)C(NC(=O)c2cccnc2)c3cc(Cl)c4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P07 compound treatment -0.111 -0.10036 -0.3134 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.3267 0.4692 3625292 CBKinase1_002225 Cc1ccc(NC(=O)CN(c2ccc(Cl)c(c2)C(F)(F)F)S(=O)(=O)C)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P08 compound treatment -0.176 -0.16536 -0.5164 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.1248 0.121 3625293 CBKinase1_002226 COc1ccc(C)cc1N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P09 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.2509 0.4367 3625294 CBKinase1_002227 COc1ccc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P10 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2771 0.8992 3625295 CBKinase1_002228 CS(=O)(=O)N(CC(=O)NC1CC1)c2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P11 mock treatment 0.125 0.13564 0.4236 -0.037 -0.022096 -0.074 0.067 0.06355 0.2269 0.3328 0.6845 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P12 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.0609 -0.1969 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P13 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.3123 -0.7267 1380318 CBKinase1_002229 COc1cc(NC(=O)COc2ccccc2Br)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P14 compound treatment 0.25 0.26064 0.8139 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 0.2439 0.2832 3625296 CBKinase1_002230 COc1ccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)Nc3ccc(OC)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P15 compound treatment 0.176 0.18664 0.5829 -0.158 -0.1431 -0.4794 0.063 0.05955 0.2126 0.1825 0.2327 3625297 CBKinase1_002231 Cc1cc2nc(oc2cc1C)c3ccc(NC(=O)COc4ccc(cc4)[N+](=O)[O-])cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P16 compound treatment 0.063 0.073639 0.23 0.053 0.067904 0.2275 -0.133 -0.13645 -0.4872 -0.0172 -0.0294 3625298 CBKinase1_002232 CN1CCN(CC(=O)Nc2ccc(cc2C(=O)c3ccccc3)[N+](=O)[O-])CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P17 compound treatment -0.196 -0.18536 -0.5789 0.667 0.6819 2.2846 0.375 0.37155 1.3266 1.7507 0.6473 1384670 CBKinase1_002233 Clc1ccc(OCC(=O)Nc2cccc(c2)c3nc4ncccc4o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P18 compound treatment 0.167 0.17764 0.5547 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.7949 0.934 1124213 CBKinase1_002234 CCOC(=O)c1c(NC(=O)C2(CCC3(C)C(=O)O2)C3(C)C)sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P19 compound treatment 0.222 0.23264 0.7265 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 0.4841 0.5347 1484621 CBKinase1_002235 CCC(Sc1nnc2c3ccccc3[nH]c2n1)C(=O)N4c5ccccc5Sc6ccccc46 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P20 compound treatment -0.118 -0.10736 -0.3353 -0.235 -0.2201 -0.7374 0.063 0.05955 0.2126 -0.4965 -0.5929 1365728 CBKinase1_002236 COc1ccccc1OCc2ccc(o2)C(=O)n3nc(C)c(Cl)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P21 compound treatment -0.118 -0.10736 -0.3353 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.1686 0.2334 1545482 CBKinase1_002237 COC(=O)c1ccccc1n2c(CCC(=O)O)ccc2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P22 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.405 0.8298 3625299 CBKinase1_002238 CC(=O)c1ccccc1OC(=O)CCN2C(=O)C3C(C4C=CC3C5CC54)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P23 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.106 -0.2715 1186947 CBKinase1_002239 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2330 P24 compound treatment 0.2 0.21064 0.6578 1.706 1.7209 4.3189 0.125 0.12155 0.434 3.1238 0.7116 3625300 CBKinase1_002240 COc1ccccc1CC(=O)Nc2cc(OC)c(OC)cc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A01 compound treatment -0.071 -0.060361 -0.1885 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2361 -0.84 3625301 CBKinase1_002241 COc1ccc(cc1OC)C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A02 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.214 0.21055 0.7518 0.2561 0.3272 1615894 CBKinase1_002242 Cc1cc2NC(CC(=O)Nc3ccc(cc3)N4CCOCC4)C(=O)Nc2cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A03 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.5789 0.9435 3625302 CBKinase1_002243 CCC(Sc1nnc(c2ccc(cc2)[N+](=O)[O-])n1C)C(=O)Nc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A04 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 0.214 0.21055 0.7518 0.5701 0.6455 1786616 CBKinase1_002244 COc1ccc(cc1Cl)N(CC(=O)Nc2ccccc2F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A05 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3106 0.7922 3625303 CBKinase1_002245 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)N3CCOCC3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A06 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.3959 0.7841 1361139 CBKinase1_002246 COc1cccc(c1)C(=O)NC(c2ccccc2OC)c3c(O)ccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A07 compound treatment 0.267 0.27764 0.867 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.6608 0.6315 1746665 CBKinase1_002247 COC(=O)c1ccc(NC(=O)CSc2nnc(C)s2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 1450476 CBKinase1_002248 COc1ccc(Cl)cc1S(=O)(=O)Nc2ccc(Cl)cn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A09 compound treatment 0.4 0.41064 1.2824 0.267 0.2819 0.9445 -0.125 -0.12845 -0.4586 1.0209 0.616 3625304 CBKinase1_002249 Brc1ccc(NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A10 compound treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9048 0.9261 3625305 CBKinase1_002250 COc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3625306 CBKinase1_002251 O=C(CCN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5cccc6cccnc56 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A12 compound treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.6552 0.8708 3625307 CBKinase1_002252 CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)c2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A13 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.2539 -0.4824 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A14 mock treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.6676 0.7869 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A15 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.7225 0.8246 3625308 CBKinase1_002253 Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A16 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.5562 -0.6997 3625309 CBKinase1_002254 Brc1ccc(OC(=O)C(Cc2ccccc2)N3C(=O)C4C5CCC(C5)C4C3=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A17 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.357 0.35355 1.2624 0.7856 0.6026 3625310 CBKinase1_002255 Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A18 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.0963 -0.2513 3625311 CBKinase1_002256 CCOC(=O)CSc1nnc(c2ccc(OC)cc2)n1c3ccccc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.3714 -0.5095 2062072 CBKinase1_002257 COc1ccccc1NC(=O)CSc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3625312 CBKinase1_002258 Cc1cc(Cl)ccc1NC(=O)CSc2nc(cc(=O)[nH]2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A21 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 -0.2 -0.20345 -0.7264 0.0067 0.0073 3625313 CBKinase1_002259 CC1=C(C(C(=C(N1)SCC(=O)c2ccc(Cl)cc2)C#N)c3ccco3)C(=O)Nc4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A22 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.4278 0.5934 3625314 CBKinase1_002260 Cn1c(SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A23 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5549 0.8586 3625315 CBKinase1_002261 Brc1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 A24 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.0566 0.217 3625316 CBKinase1_002262 CCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)sc4CCCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B01 compound treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.5235 0.803 3625317 CBKinase1_002263 OC(=O)CCC(=O)Nc1ccc(Br)c2cccnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B02 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4118 0.7535 3625318 CBKinase1_002264 COc1cc(NC(=O)COc2cc(C)c(Br)c(C)c2)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B03 compound treatment 0.313 0.32364 1.0107 0.286 0.3009 1.0081 0.333 0.32955 1.1767 1.8449 0.9973 1591553 CBKinase1_002265 COc1ccc(OC)c(c1)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B04 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.146 0.3336 3625319 CBKinase1_002266 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B05 compound treatment 0.118 0.12864 0.4017 0.133 0.1479 0.4955 0.333 0.32955 1.1767 1.1974 0.8946 1946544 CBKinase1_002267 COc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B06 compound treatment 0.353 0.36364 1.1356 0.375 0.3899 1.3063 0.2 0.19655 0.7018 1.815 0.9718 3625320 CBKinase1_002268 CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B07 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.2897 0.5337 1329438 CBKinase1_002269 Cc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B08 compound treatment 0.133 0.14364 0.4486 0.087 0.1019 0.3414 0.071 0.06755 0.2412 0.5953 0.971 3625321 CBKinase1_002270 Cc1ccc(NC(=O)C(Cc2ccccc2)N3C(=O)C4C5CCC(C5)C4C3=O)cc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B09 compound treatment 0.333 0.34364 1.0731 0.824 0.8389 2.8106 0.143 0.13955 0.4983 2.5299 0.8296 1428422 CBKinase1_002271 COc1ccc(C)cc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B10 compound treatment 0.429 0.43964 1.3729 0.2 0.2149 0.72 0.267 0.26355 0.941 1.7517 0.9659 3625322 CBKinase1_002272 CN(CC(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 0.0085 0.0126 3625323 CBKinase1_002273 Cc1cc(C)nc(SCc2noc(n2)c3ccc(Cl)cc3)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B12 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 3625324 CBKinase1_002274 O=C(NCc1ccco1)c2cccc(c2)S(=O)(=O)N3CCCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B13 mock treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.8447 -0.9458 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B14 mock treatment 0.063 0.073639 0.23 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.609 0.7014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B15 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4305 0.9971 3625325 CBKinase1_002275 CCOc1ccccc1NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B16 compound treatment -0.222 -0.21136 -0.6601 -0.225 -0.2101 -0.7039 -0.3 -0.30345 -1.0835 -1.413 -0.9739 3625326 CBKinase1_002276 Cc1cccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B17 compound treatment -0.25 -0.23936 -0.7475 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 -0.1526 -0.1701 1870562 CBKinase1_002277 CCNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc3CCCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B18 compound treatment 0.038 0.048639 0.1519 -0.15 -0.1351 -0.4526 0.333 0.32955 1.1767 0.5057 0.3983 3625327 CBKinase1_002278 COc1ccc(Cl)cc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.4821 0.6392 3625328 CBKinase1_002279 Brc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B20 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1355172 CBKinase1_002280 Clc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B21 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.2268 -0.7365 3625329 CBKinase1_002281 Fc1ccc(OCC(=O)Nc2sc3CCCCc3c2C(=O)NC4CCS(=O)(=O)C4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B22 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.7051 0.9733 1416829 CBKinase1_002282 Cc1cccc(C)c1NC(=O)C2CC=CCC2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B23 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.4532 0.6434 3625330 CBKinase1_002283 COc1cccc(OCCNS(=O)(=O)c2cccc(c2)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 B24 compound treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.4598 -0.9581 1733133 CBKinase1_002284 OCc1nc2ccccc2n1CCOc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C01 compound treatment 0.235 0.24564 0.7671 -0.226 -0.2111 -0.7072 0.067 0.06355 0.2269 0.1656 0.1551 3625331 CBKinase1_002285 Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C02 compound treatment -0.057 -0.046361 -0.1448 0.313 0.3279 1.0986 -0.125 -0.12845 -0.4586 0.2859 0.2384 1439272 CBKinase1_002286 Cc1ccc(cc1)c2nn(CC(=O)Nc3ccc(C)cc3C)c(=O)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C03 compound treatment 0.529 0.53964 1.6852 0.0 0.014904 0.0499 0.375 0.37155 1.3266 1.7677 0.824 3625332 CBKinase1_002287 CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C04 compound treatment 0.235 0.24564 0.7671 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.9192 0.8094 3625333 CBKinase1_002288 CC(=O)Nc1nonc1c2nc3ccccc3n2Cc4ccc(Cl)cc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C05 compound treatment -1.0 -0.98936 -3.0897 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -1.7621 -0.5702 1208277 CBKinase1_002289 Brc1ccc2oc(=O)c(cc2c1)C(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C06 compound treatment -0.111 -0.10036 -0.3134 0.158 0.1729 0.5793 0.25 0.24655 0.8803 0.6617 0.6019 1624023 CBKinase1_002290 Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C07 compound treatment 0.412 0.42264 1.3199 0.235 0.2499 0.8373 0.118 0.11455 0.409 1.4815 0.917 3625334 CBKinase1_002291 Cc1ccccc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C08 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.0272 0.0796 3625335 CBKinase1_002292 CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c3ccc(Cl)c(c3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C09 compound treatment 0.125 0.13564 0.4236 0.294 0.3089 1.0349 0.143 0.13955 0.4983 1.1297 0.9228 3625336 CBKinase1_002293 COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C10 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.648 0.8658 3625337 CBKinase1_002294 Cc1cc(Cl)ccc1NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C11 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.4532 0.6434 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C12 mock treatment 0.063 0.073639 0.23 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.4991 0.9499 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C13 compound treatment 0.125 0.13564 0.4236 -0.096 -0.081096 -0.2717 0.067 0.06355 0.2269 0.2187 0.3962 1713874 CBKinase1_002295 CC(=O)Nc1ccc(Nc2ncnc3n(ncc23)c4ccc(C)cc4C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.4285 0.6475 1424628 CBKinase1_002296 NS(=O)(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C15 mock treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 0.067 0.06355 0.2269 0.0707 0.1571 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C16 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C17 compound treatment 0.059 0.069639 0.2175 -0.261 -0.2461 -0.8245 -0.187 -0.19045 -0.68 -0.7431 -0.6813 3625338 CBKinase1_002297 Clc1ccccc1c2nc(C#N)c(NCCCN3CCOCC3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C18 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.4069 0.8206 3625339 CBKinase1_002298 CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3625340 CBKinase1_002299 CCOc1ccccc1OCC(=O)Nc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C20 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.6324 0.848 3625341 CBKinase1_002300 COc1ccccc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C21 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 -0.0244 -0.0405 3625342 CBKinase1_002301 Cc1cccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C22 compound treatment -0.059 -0.048361 -0.151 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.3062 0.5708 3625343 CBKinase1_002302 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)NC3CCCCC3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C23 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 3625344 CBKinase1_002303 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)NC3CCCCC3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 C24 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0267 0.0804 3625345 CBKinase1_002304 Cc1nnc(SCC(=O)Nc2ccc(C)cc2C)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D01 compound treatment 0.176 0.18664 0.5829 0.278 0.2929 0.9813 0.353 0.34955 1.2481 1.6237 0.96 3625346 CBKinase1_002305 COc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D02 compound treatment 0.118 0.12864 0.4017 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.7082 0.7626 3625347 CBKinase1_002306 CC(=O)Nc1ccccc1NC(=O)COc2cc(C)c(Br)c(C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D03 compound treatment 0.563 0.57364 1.7914 0.105 0.1199 0.4017 -0.062 -0.06545 -0.2337 1.1313 0.6113 1586995 CBKinase1_002307 Cc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2Cl)c3nc4ncccc4o3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D04 compound treatment 0.158 0.16864 0.5266 0.111 0.1259 0.4218 0.059 0.05555 0.1983 0.6621 0.9414 3625348 CBKinase1_002308 COc1cc2c(cc1NC(=O)CSc3ccccn3)oc4ccccc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D05 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.287 -0.7283 3625349 CBKinase1_002309 CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c2ccc(I)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D06 compound treatment 0.389 0.39964 1.248 -0.208 -0.1931 -0.6469 0.176 0.17255 0.6161 0.7028 0.4579 1983926 CBKinase1_002310 OC(C(CC(=O)O)C(=O)O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D07 compound treatment 0.368 0.37864 1.1824 0.316 0.3309 1.1086 0.0 -0.0034497 -0.0123 1.3156 0.8117 3625350 CBKinase1_002311 CS(=O)(=O)N(CC(=O)Nc1cccc(c1)[N+](=O)[O-])c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D08 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.2502 0.7916 3625351 CBKinase1_002312 O=C(NCc1ccco1)c2ccc3nc(c4cccs4)c(nc3c2)c5cccs5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D09 compound treatment 0.167 0.17764 0.5547 0.188 0.2029 0.6798 0.176 0.17255 0.6161 1.0685 0.9966 3625352 CBKinase1_002313 CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)c2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D10 compound treatment 0.158 0.16864 0.5266 0.0 0.014904 0.0499 0.1 0.09655 0.3447 0.5319 0.8424 1322776 CBKinase1_002314 Cc1ccccc1OCC(=O)NCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D11 mock treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 -0.059 -0.06245 -0.223 -0.6597 -0.9433 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D12 mock treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.298 0.5811 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D13 compound treatment 0.063 0.073639 0.23 -0.167 -0.1521 -0.5096 0.056 0.05255 0.1876 -0.0531 -0.09 3625353 CBKinase1_002315 Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D14 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 -0.187 -0.19045 -0.68 -0.3423 -0.4617 3625354 CBKinase1_002316 Cc1ncc([N+](=O)[O-])n1CC(=O)Nc2ccc(F)c(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D15 mock treatment 0.125 0.13564 0.4236 -0.056 -0.041096 -0.1377 0.125 0.12155 0.434 0.4156 0.6684 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D16 mock treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.5 0.49655 1.773 1.389 0.744 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D17 compound treatment -0.048 -0.037361 -0.1167 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.076 0.3227 3625355 CBKinase1_002317 Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc3ccccc3c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D18 compound treatment 0.111 0.12164 0.3799 -0.2 -0.1851 -0.6201 -0.125 -0.12845 -0.4586 -0.4035 -0.4693 1436485 CBKinase1_002318 COc1cc(cc(OC)c1OC)C(=O)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D19 compound treatment -0.111 -0.10036 -0.3134 -0.053 -0.038096 -0.1276 -0.235 -0.23845 -0.8514 -0.7462 -0.8145 3625356 CBKinase1_002319 COc1ccc(cc1OC)c2nnc(SCC(=O)c3ccc(cc3)c4ccccc4)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D20 compound treatment 0.389 0.39964 1.248 0.056 0.070904 0.2376 0.059 0.05555 0.1983 0.9722 0.7561 1007509 CBKinase1_002320 OC(=O)CCCC(=O)Nc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D21 compound treatment -0.412 -0.40136 -1.2534 -0.375 -0.3601 -1.2064 -0.176 -0.17945 -0.6407 -1.7901 -0.9656 3625357 CBKinase1_002321 Cc1cc(OCC(=O)NCc2ccco2)cc(C)c1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D22 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.8041 0.7849 3625358 CBKinase1_002322 Cc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D23 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.118 0.11455 0.409 0.0582 0.1257 3625359 CBKinase1_002323 C=CCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 D24 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 3625360 CBKinase1_002324 Clc1cccc(NC(=O)C(=O)NCc2cccnc2)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E01 mock treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 -0.133 -0.13645 -0.4872 -0.5312 -0.7869 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E02 mock treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.3348 0.5562 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E03 compound treatment -0.267 -0.25636 -0.8006 -0.2 -0.1851 -0.6201 0.071 0.06755 0.2412 -0.681 -0.6542 1984077 CBKinase1_002325 COC(=O)Cc1cc(O)n(n1)c2nc3ccccc3s2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E04 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.286 0.28255 1.0089 1.2267 0.9555 3625361 CBKinase1_002326 COc1ccc(CSCC(N)C(=O)O)cc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E05 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.5101 0.5949 3625362 CBKinase1_002327 Clc1ccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E06 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.267 0.26355 0.941 1.5051 0.9851 3625363 CBKinase1_002328 COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E07 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.133 0.12955 0.4626 0.8315 0.9973 3625364 CBKinase1_002329 Cn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E08 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.1499 -0.2485 3625365 CBKinase1_002330 COc1ccc(C)cc1NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E09 mock treatment 0.067 0.077639 0.2425 -0.267 -0.2521 -0.8446 0.143 0.13955 0.4983 -0.06 -0.0594 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E10 mock treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.462 0.597 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E11 compound treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 0.0644 0.1361 1518251 CBKinase1_002331 CCc1c(C)sc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E12 compound treatment 0.133 0.14364 0.4486 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.6037 0.7977 1491827 CBKinase1_002332 Cn1nc(CC(=O)Nc2ccc(OC(=O)c3ccccc3)cc2)c4ccccc4c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E13 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1197 -0.2212 3625366 CBKinase1_002333 COc1ccc(Cl)cc1NC(=O)CSc2nnc(c3ccccc3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E14 compound treatment 0.313 0.32364 1.0107 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.3635 0.3378 3625367 CBKinase1_002334 O=C(Nc1ccccc1C(=O)Nc2ccccc2C(=O)NCc3ccco3)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E15 compound treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.071 0.06755 0.2412 0.7897 0.9368 3625368 CBKinase1_002335 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2c(C)nn(c2C)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E16 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.1635 0.4274 1984236 CBKinase1_002336 Brc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E17 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E18 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E19 compound treatment 0.143 0.15364 0.4798 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 -0.116 -0.1678 3625369 CBKinase1_002337 Cc1ccc(NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E20 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.143 0.13955 0.4983 1.1287 0.9323 3625370 CBKinase1_002338 N#Cc1ccccc1CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E21 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.6767 0.9734 3625371 CBKinase1_002339 COc1ccccc1n2c(N)cc(=O)nc2SCC(=O)Nc3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 3118134 CBKinase1_002340 Cc1cc(nn1Cc2ccc(o2)C(=O)NCc3ccco3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E23 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4359 0.8308 3625372 CBKinase1_002341 Fc1cc(Br)ccc1NC(=O)CNS(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 E24 compound treatment -0.125 -0.11436 -0.3571 -0.176 -0.1611 -0.5397 0.056 0.05255 0.1876 -0.4095 -0.6077 3625373 CBKinase1_002342 [O-][N+](=O)c1cc(ccc1NCCNS(=O)(=O)c2ccc(Br)cc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F01 mock treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.9204 0.9747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F02 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F03 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.0464 -0.1088 1723023 CBKinase1_002343 CCOC(=O)c1c(NC(=O)c2cccc(OC(=O)C)c2)scc1c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F04 compound treatment 0.0 0.010639 0.0332 0.091 0.1059 0.3548 0.286 0.28255 1.0089 0.8065 0.7538 3625374 CBKinase1_002344 O=C1CC(Cc2ccccc2)C(=O)N1CCCn3ccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F05 compound treatment 0.625 0.63564 1.985 0.4 0.4149 1.3901 0.267 0.26355 0.941 2.4919 0.9586 3625375 CBKinase1_002345 CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c3ccc(I)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F06 compound treatment 0.308 0.31864 0.9951 0.129 0.1439 0.4821 0.533 0.52955 1.8908 1.9445 0.8878 3625376 CBKinase1_002346 COCCNC(=O)Nc1ccc2nc(c3ccccn3)c(nc2c1)c4ccccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F07 compound treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 0.037 0.03355 0.1198 -0.1407 -0.3247 3625377 CBKinase1_002347 COC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F08 compound treatment 0.133 0.14364 0.4486 0.471 0.4859 1.6279 0.133 0.12955 0.4626 1.4659 0.8373 3625378 CBKinase1_002348 Oc1ccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N3CCOCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F09 mock treatment -0.071 -0.060361 -0.1885 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2167 -0.8426 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F10 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.067 0.06355 0.2269 0.0417 0.1406 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.2 -0.20345 -0.7264 -0.1296 -0.1498 1918152 CBKinase1_002349 CC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F12 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3961 0.8312 3625379 CBKinase1_002350 CCOc1ccc(NS(=O)(=O)c2cc(ccc2OC)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F13 compound treatment 0.059 0.069639 0.2175 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.2664 0.4465 3625380 CBKinase1_002351 OCCCc1nnc(SCc2cccc(C#N)c2)n1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F14 compound treatment 0.063 0.073639 0.23 0.6 0.6149 2.0601 0.4 0.39655 1.4159 2.1396 0.8523 3424756 CBKinase1_002352 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.3714 -0.5095 3625381 CBKinase1_002353 COC(=O)c1ccccc1NC(=O)c2c(NC(=O)CN3CCCCCC3)sc4CCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F16 compound treatment -0.102 -0.091361 -0.2853 0.118 0.1329 0.4453 0.12 0.11655 0.4161 0.3326 0.4943 3625382 CBKinase1_002354 CC(N(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)C)C(=O)Nc3cccc(C)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F17 mock treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5567 0.9622 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F18 mock treatment 0.125 0.13564 0.4236 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.9208 0.869 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F19 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.0848 0.1583 3625383 CBKinase1_002355 OCCNCC(=O)Nc1sc2CCCc2c1C(=O)Nc3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F20 compound treatment -0.029 -0.018361 -0.0573 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.491 0.7618 3625384 CBKinase1_002356 COc1ccc(cc1Cl)N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F21 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.0963 -0.2513 1882538 CBKinase1_002357 Cc1ccc2ccc(C(Nc3ccccn3)c4c(F)cccc4Cl)c(O)c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F22 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.5311 0.745 2085496 CBKinase1_002358 OC(=O)CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F23 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1443029 CBKinase1_002359 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)ncn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 F24 compound treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.1666 0.3526 3039657 CBKinase1_002360 NC(=O)CSc1nnc(c2cccnc2)n1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G01 compound treatment 0.4 0.41064 1.2824 0.118 0.1329 0.4453 0.125 0.12155 0.434 1.248 0.8757 3625385 CBKinase1_002361 O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc3cccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G02 compound treatment 0.375 0.38564 1.2043 0.313 0.3279 1.0986 -0.133 -0.13645 -0.4872 1.0483 0.6161 1672720 CBKinase1_002362 COc1cccc(c1)C(=O)NC(c2ccc(C)cc2)c3cc(Cl)c4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G03 mock treatment 0.111 0.12164 0.3799 -0.105 -0.090096 -0.3018 -0.062 -0.06545 -0.2337 -0.0899 -0.1669 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G04 mock treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3799 0.6103 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G05 compound treatment 0.412 0.42264 1.3199 0.059 0.073904 0.2476 0.188 0.18455 0.6589 1.2854 0.8593 3209506 CBKinase1_002363 O=C(CSc1nc(c(C#N)c(=O)[nH]1)c2ccccc2)N3CCCc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G06 compound treatment 0.167 0.17764 0.5547 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.5546 0.6315 1313503 CBKinase1_002364 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(cc3)C(=O)N(C)C)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G07 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.86 0.931 3625386 CBKinase1_002365 COc1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G08 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.7517 0.9437 1643749 CBKinase1_002366 COc1ccc(NC(=O)CCC(=O)c2ccc(cc2)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G09 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.2269 0.3087 3625387 CBKinase1_002367 Cc1c(sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c12)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G10 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 0.0832 0.1086 3625388 CBKinase1_002368 Cc1ccc(Cl)cc1NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G11 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 3625389 CBKinase1_002369 Clc1cc(NC(=O)CSc2nc3ccccc3s2)ccc1N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G12 compound treatment 0.067 0.077639 0.2425 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.5021 0.734 1099419 CBKinase1_002370 OC(=O)C(Cc1ccc(F)cc1)NC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G13 compound treatment 0.438 0.44864 1.4011 0.059 0.073904 0.2476 0.313 0.30955 1.1053 1.59 0.8825 3625390 CBKinase1_002371 Cc1ccc(Cl)cc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G14 compound treatment 0.118 0.12864 0.4017 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.0868 -0.129 3625391 CBKinase1_002372 CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1c3ccc(N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G15 compound treatment 0.412 0.42264 1.3199 0.053 0.067904 0.2275 -0.125 -0.12845 -0.4586 0.6286 0.444 2080554 CBKinase1_002373 CS(=O)(=O)N(CC(=O)O)Cc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G16 compound treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2686 0.7944 3625392 CBKinase1_002374 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G17 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1987 -0.6904 3625393 CBKinase1_002375 CCC(Sc1ccccn1)C(=O)Nc2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G18 compound treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 0.1903 0.3266 3625394 CBKinase1_002376 O=C(CCN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5ccc6ccccc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G19 mock treatment -0.056 -0.045361 -0.1417 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.1999 0.5349 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G20 mock treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.25 -0.25345 -0.905 -0.814 -0.8272 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 3625395 CBKinase1_002377 COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G22 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.3333 0.4628 3625396 CBKinase1_002378 COc1ccc(Cl)cc1NC(=O)CSc2nnc(o2)c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G23 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.5263 0.9624 1292911 CBKinase1_002379 Cc1nn(Cc2cccc(c2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCC4)c(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 G24 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 -0.062 -0.06545 -0.2337 0.1278 0.2644 1985760 CBKinase1_002380 Oc1nc(CSc2nnc(c3cccnc3)n2c4ccccc4)nc5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H01 compound treatment 0.529 0.53964 1.6852 0.5 0.5149 1.7251 0.222 0.21855 0.7803 2.4195 0.9545 1524650 CBKinase1_002381 OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccc(Cl)cc3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H02 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.059 0.05555 0.1983 0.6156 0.8836 1874009 CBKinase1_002382 Cc1c(oc2ccccc12)C(=O)Nc3sc4CCCCc4c3C(=O)NC5CCS(=O)(=O)C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H03 mock treatment -0.062 -0.051361 -0.1604 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 -0.0279 -0.0495 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H04 mock treatment -0.056 -0.045361 -0.1417 0.412 0.4269 1.4303 -0.118 -0.12145 -0.4336 0.4936 0.3288 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H05 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 -0.059 -0.06245 -0.223 -0.189 -0.7157 3625397 CBKinase1_002383 COc1ccccc1n2nnnc2SCC(=O)Nc3ccccc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H06 compound treatment 0.158 0.16864 0.5266 0.316 0.3309 1.1086 -0.062 -0.06545 -0.2337 0.8092 0.6477 3625398 CBKinase1_002384 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc(cc2)C(=O)N)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H07 compound treatment -0.056 -0.045361 -0.1417 0.05 0.064904 0.2174 0.176 0.17255 0.6161 0.3995 0.5975 1616716 CBKinase1_002385 Cc1ccccc1NC(=O)CCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H08 compound treatment 0.059 0.069639 0.2175 -0.158 -0.1431 -0.4794 0.063 0.05955 0.2126 -0.0285 -0.0501 3625399 CBKinase1_002386 Cc1cccc(C)c1OCC(=O)Nc2cccc(c2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H09 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 0.2204 0.3673 3625400 CBKinase1_002387 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H10 compound treatment 0.059 0.069639 0.2175 0.235 0.2499 0.8373 0.063 0.05955 0.2126 0.7317 0.8214 3625401 CBKinase1_002388 CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H11 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.4127 0.8241 1136830 CBKinase1_002389 CC(N(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)C)C(=O)Nc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 3625402 CBKinase1_002390 [O-][N+](=O)c1cccc(OCC(=O)Nc2cccc(I)c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H13 compound treatment -0.118 -0.10736 -0.3353 -0.222 -0.2071 -0.6938 0.294 0.29055 1.0374 0.0048 0.0037 3625403 CBKinase1_002391 Clc1ccccc1NC(=O)CSc2nnc(c3ccccc3Cl)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H14 compound treatment 0.059 0.069639 0.2175 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.362 0.7625 1304338 CBKinase1_002392 CCc1ccc(cc1)N(CC(=O)NC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H15 compound treatment 0.529 0.53964 1.6852 0.765 0.7799 2.6129 0.059 0.05555 0.1983 2.596 0.8333 1870560 CBKinase1_002393 [O-][N+](=O)c1ccccc1C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H16 compound treatment 0.444 0.45464 1.4198 -0.294 -0.2791 -0.9351 0.235 0.23155 0.8268 0.7572 0.4005 3625404 CBKinase1_002394 CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H17 compound treatment 0.222 0.23264 0.7265 0.053 0.067904 0.2275 0.353 0.34955 1.2481 1.2714 0.8696 3625405 CBKinase1_002395 [O-][N+](=O)c1ccccc1OCCCn2c(nc3ccccc3c2=O)c4ccc(Cl)cc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H18 compound treatment 0.0 0.010639 0.0332 0.036 0.050904 0.1705 0.235 0.23155 0.8268 0.595 0.7043 1134104 CBKinase1_002396 COc1ccc(cc1Cl)N(CC(=O)Nc2ccccc2OC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H19 mock treatment -0.056 -0.045361 -0.1417 0.056 0.070904 0.2376 0.118 0.11455 0.409 0.2915 0.5904 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H20 mock treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.2635 0.903 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H21 compound treatment 0.059 0.069639 0.2175 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.321 -0.5119 3625406 CBKinase1_002397 COc1cc(cc(OC)c1OC)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H22 compound treatment -0.167 -0.15636 -0.4883 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.2445 -0.4423 3625407 CBKinase1_002398 COc1ccc(cc1)N(Cc2cc3cc(C)ccc3nc2O)C(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H23 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.2067 -0.3748 3625408 CBKinase1_002399 O=C(CSc1nnc(c2cccc3ccccc23)n1c4ccccc4)NC5CC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 H24 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.0674 -0.4742 1848143 CBKinase1_002400 O=C(CSc1ccccn1)Nc2ccc(Oc3ccccc3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I01 compound treatment 0.133 0.14364 0.4486 0.154 0.1689 0.5659 0.267 0.26355 0.941 1.129 0.9518 3625409 CBKinase1_002401 Cc1cc(Cl)ccc1NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I02 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.4369 0.8211 1341016 CBKinase1_002402 COc1ccc(I)cc1S(=O)(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I03 compound treatment -0.056 -0.045361 -0.1417 0.176 0.1909 0.6396 0.067 0.06355 0.2269 0.4185 0.6036 3625410 CBKinase1_002403 COc1ccc(cc1NC(=O)Cn2nc(C)c3ccccc3c2=O)c4nn(C)c(=O)c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I04 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.7037 0.9582 3625411 CBKinase1_002404 COc1ccc(OC)c(c1)N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I05 mock treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 -0.0092 -0.0174 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I06 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0153 0.0422 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I07 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0236 0.0668 3625412 CBKinase1_002405 CC1=CCC(C(C1)C(=O)Nc2ccccc2NC(=O)c3ccc(cc3)C(F)(F)F)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I08 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.5938 0.951 3625413 CBKinase1_002406 CS(=O)(=O)N(CC(=O)Nc1cccnc1)c2cccc(Br)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I09 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.549 0.655 3625414 CBKinase1_002407 NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I10 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3881 0.7799 3625415 CBKinase1_002408 O=C(NCc1cccnc1)C2COc3ccccc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I11 compound treatment 0.267 0.27764 0.867 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.9183 0.9032 3625416 CBKinase1_002409 COc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c(cc1OC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I12 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 1145895 CBKinase1_002410 COC(=O)c1ccccc1NC(=O)C(C)Oc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I13 compound treatment 1.125 1.1356 3.3462 0.214 0.2289 0.7669 0.071 0.06755 0.2412 2.5139 0.7305 3625417 CBKinase1_002411 FC(F)(F)c1ccc(N2CCOCC2)c(NC(=O)COc3ccc(Cl)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I14 compound treatment -0.03 -0.019361 -0.0605 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.255 -0.6818 3625418 CBKinase1_002412 CCOc1ccc(NC(=O)C(C)Sc2nnnn2c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 3625419 CBKinase1_002413 COc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(cc1OC)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I16 compound treatment -0.133 -0.12236 -0.3821 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 -0.05 -0.1018 3625420 CBKinase1_002414 CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I17 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.4949 0.4472 3625421 CBKinase1_002415 O=C(CSc1nc2sc3CCCCc3c2c(=O)[nH]1)N(c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I18 compound treatment 0.533 0.54364 1.6977 0.333 0.3479 1.1656 0.333 0.32955 1.1767 2.3325 0.9834 1407895 CBKinase1_002416 CC1=C(C(c2ccccn2)n3ncnc3N1)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I19 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.2154 0.5022 3625422 CBKinase1_002417 Fc1ccc(cc1)n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.2867 -0.3533 3625423 CBKinase1_002418 COC(=O)c1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I21 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.4569 -0.9442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I22 mock treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.2074 -0.3888 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I23 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 3625424 CBKinase1_002419 Cc1cccc(NC(=O)c2ccccc2NC(=O)COc3ccccc3)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 I24 compound treatment 0.071 0.081639 0.2549 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.8299 0.9294 3625425 CBKinase1_002420 Cc1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J01 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.0205 -0.0324 3023735 CBKinase1_002421 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J02 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 0.2 0.19655 0.7018 1.2757 0.9887 3625426 CBKinase1_002422 O=C(Nc1cccc(CCc2ccccn2)c1)c3ccccc3Sc4ccccc4C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J03 compound treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.4824 -0.8831 1686773 CBKinase1_002423 CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)[nH]2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J04 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.056 -0.05945 -0.2123 0.0551 0.158 3625427 CBKinase1_002424 CN(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J05 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J06 mock treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.2991 0.5485 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J07 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.1908 -0.3849 3625428 CBKinase1_002425 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J08 compound treatment -0.026 -0.015361 -0.048 0.533 0.5479 1.8356 0.133 0.12955 0.4626 1.2992 0.6861 3625429 CBKinase1_002426 Cc1ccc(cc1NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N3CCOCC3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J09 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.451 0.9928 3625430 CBKinase1_002427 Oc1ccccc1C(=O)CC2(O)C(=O)N(Cc3ccccc3)c4ccc(Br)cc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J10 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.7065 0.9556 3625431 CBKinase1_002428 Cc1ccccc1NC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc3cc(ccc3C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J11 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.1628 0.6179 1467705 CBKinase1_002429 Cc1ccc(NC(=O)CCC(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J12 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.176 0.17255 0.6161 0.7906 0.8338 3625432 CBKinase1_002430 Cc1ccc(cc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3)S(=O)(=O)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J13 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.717 0.5948 1485560 CBKinase1_002431 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)ncn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J14 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.313 0.30955 1.1053 0.9115 0.7694 1213746 CBKinase1_002432 COc1cc(Cl)c(C)cc1NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J15 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 3625433 CBKinase1_002433 Clc1ccc(cc1)n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc4ccccc4c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J16 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.429 -0.43245 -1.5441 -0.9808 -0.6304 3625434 CBKinase1_002434 Cc1c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J17 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 1874008 CBKinase1_002435 Cc1c(oc2ccccc12)C(=O)Nc3sc4CCCCc4c3C(=O)NCc5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J18 compound treatment 0.313 0.32364 1.0107 0.143 0.1579 0.529 0.133 0.12955 0.4626 1.156 0.9391 3625435 CBKinase1_002436 Cc1ccc(NC(=O)c2cc(NC(=O)C3CC=CCC3C(=O)O)ccc2N4CCOCC4)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J19 compound treatment -0.07 -0.059361 -0.1854 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3595 -0.6865 3625436 CBKinase1_002437 COc1ccc(O)c(c1)C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J20 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1725739 CBKinase1_002438 CCOc1ccc(NC(=O)CSc2ncccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J21 mock treatment -0.2 -0.18936 -0.5914 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.1901 -0.2916 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J22 mock treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.267 0.26355 0.941 1.099 0.9087 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J23 compound treatment -0.187 -0.17636 -0.5508 -0.263 -0.2481 -0.8312 -0.267 -0.27045 -0.9657 -1.3554 -0.9765 3625437 CBKinase1_002439 Fc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 J24 compound treatment 0.067 0.077639 0.2425 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.7304 0.6871 2072988 CBKinase1_002440 [O-][N+](=O)c1cc(ccc1NCCNS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K01 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.404 0.6448 3625438 CBKinase1_002441 COC(=O)CSc1nnc(C2COc3ccccc3O2)n1c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K02 compound treatment 0.222 0.23264 0.7265 0.118 0.1329 0.4453 -0.176 -0.17945 -0.6407 0.3066 0.2876 1250099 CBKinase1_002442 Cc1c(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)C)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K03 compound treatment 0.294 0.30464 0.9514 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.9585 0.8275 1624830 CBKinase1_002443 Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K04 compound treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 0.1903 0.3266 1637495 CBKinase1_002444 OC(CN1c2ccccc2Sc3ccccc13)Cn4nnc5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K05 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.0214 0.0639 3625439 CBKinase1_002445 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)CSc4nnc[nH]4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K06 compound treatment 0.059 0.069639 0.2175 0.235 0.2499 0.8373 0.4 0.39655 1.4159 1.4264 0.8597 1611779 CBKinase1_002446 COc1ccc(cc1)C(=O)NC(c2ccccc2Cl)c3cc(Cl)c4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K07 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.0272 0.0796 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K08 mock treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.4269 -0.9555 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K09 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.0755 0.1519 3625440 CBKinase1_002447 CCc1ccc(NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1191034 CBKinase1_002448 COc1cccc(c1)C(=O)NC(c2ccc(Cl)cc2)c3c(O)ccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K11 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0672 0.2381 1118385 CBKinase1_002449 Cc1c(Nc2ncnc3n(ncc23)c4ccccc4)c(=O)n(c5ccccc5)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 1399580 CBKinase1_002450 COc1ccc(cc1C(=O)O)S(=O)(=O)Nc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K13 compound treatment 0.125 0.13564 0.4236 -0.2 -0.1851 -0.6201 -0.2 -0.20345 -0.7264 -0.5329 -0.51 1640992 CBKinase1_002451 COc1ccc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K14 compound treatment 0.059 0.069639 0.2175 0.167 0.1819 0.6094 0.067 0.06355 0.2269 0.6084 0.8873 3625441 CBKinase1_002452 CCOC(=O)C1=C(C)Nc2ncnn2C1c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K15 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.1581 -0.2646 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K16 mock treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 -0.071 -0.07445 -0.2658 0.3482 0.52 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K17 compound treatment 0.467 0.47764 1.4916 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 0.4888 0.3099 3625442 CBKinase1_002453 CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K18 compound treatment -0.187 -0.17636 -0.5508 -0.057 -0.042096 -0.141 -0.263 -0.26645 -0.9514 -0.9487 -0.856 3625443 CBKinase1_002454 CCOc1ccccc1OCC(=O)Nc2sc3CC(C)CCc3c2C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K19 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 0.2927 0.5713 3625444 CBKinase1_002455 COc1cc(NC(=O)CSc2ccccc2)c(cc1OC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K20 compound treatment 0.313 0.32364 1.0107 0.438 0.4529 1.5174 0.0 -0.0034497 -0.0123 1.4525 0.7967 3625445 CBKinase1_002456 N#Cc1nc(oc1NCCCN2CCOCC2)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K21 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 -0.125 -0.12845 -0.4586 0.2997 0.2853 3625446 CBKinase1_002457 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccc(cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K22 compound treatment 0.333 0.34364 1.0731 0.375 0.3899 1.3063 0.8 0.79655 2.8441 3.0158 0.9115 3625447 CBKinase1_002458 COc1ccc(CC(=O)Nc2cccc(c2)C(=O)Nc3ccccc3C(=O)O)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K23 mock treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 -0.063 -0.0994 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 K24 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1426 0.2759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L01 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.167 -0.17045 -0.6086 -0.5161 -0.7409 1576788 CBKinase1_002459 Clc1ccc(cc1)N2CC(CC2=O)C(=O)NCc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L02 compound treatment 0.059 0.069639 0.2175 0.294 0.3089 1.0349 0.235 0.23155 0.8268 1.2004 0.8943 3625448 CBKinase1_002460 COc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(c3)C(F)(F)F)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L03 compound treatment 0.235 0.24564 0.7671 -0.053 -0.038096 -0.1276 0.529 0.52555 1.8765 1.4526 0.7151 3625449 CBKinase1_002461 COc1cc(OC)cc(c1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L04 compound treatment -0.111 -0.10036 -0.3134 -0.167 -0.1521 -0.5096 0.063 0.05955 0.2126 -0.3524 -0.555 1152992 CBKinase1_002462 COc1ccc(cc1OC)C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L05 compound treatment 0.278 0.28864 0.9014 0.211 0.2259 0.7568 -0.059 -0.06245 -0.223 0.8286 0.6917 3625450 CBKinase1_002463 Cc1cccc(N(CC(=O)Nc2cccc(c2)[N+](=O)[O-])S(=O)(=O)C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L06 compound treatment -0.222 -0.21136 -0.6601 -0.105 -0.090096 -0.3018 -0.118 -0.12145 -0.4336 -0.8057 -0.953 1877358 CBKinase1_002464 CCOc1ccc2[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L07 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.235 -0.23845 -0.8514 -0.4435 -0.5197 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L08 mock treatment 0.111 0.12164 0.3799 -0.158 -0.1431 -0.4794 -0.059 -0.06245 -0.223 -0.1862 -0.286 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L09 compound treatment 0.111 0.12164 0.3799 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.1308 -0.2131 1264271 CBKinase1_002465 COc1cccc(c1)N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L10 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1922 0.4158 3625451 CBKinase1_002466 CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L11 compound treatment -0.062 -0.051361 -0.1604 -0.187 -0.1721 -0.5766 -0.312 -0.31545 -1.1263 -1.0758 -0.8434 3625452 CBKinase1_002467 CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L12 compound treatment 0.0 0.010639 0.0332 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.4703 0.592 3625453 CBKinase1_002468 CC1CCN(CC1)S(=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L13 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.2997 -0.7278 3625454 CBKinase1_002469 Cc1ccc(C)c(c1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L14 compound treatment 0.053 0.063639 0.1987 0.063 0.077904 0.261 -0.294 -0.29745 -1.0621 -0.3477 -0.3128 3625455 CBKinase1_002470 COc1ccc(cc1NC(=O)COc2ccc(cc2)C(C)(C)C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L15 mock treatment 0.353 0.36364 1.1356 -0.05 -0.035096 -0.1176 -0.062 -0.06545 -0.2337 0.4528 0.3886 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L16 mock treatment -0.176 -0.16536 -0.5164 -0.125 -0.1101 -0.3689 0.25 0.24655 0.8803 -0.0029 -0.0026 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L17 compound treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 0.125 0.12155 0.434 -0.1308 -0.1597 3625456 CBKinase1_002471 CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L18 compound treatment -0.111 -0.10036 -0.3134 0.056 0.070904 0.2376 -0.059 -0.06245 -0.223 -0.1725 -0.3817 1522182 CBKinase1_002472 CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L19 compound treatment 0.118 0.12864 0.4017 -0.158 -0.1431 -0.4794 -0.133 -0.13645 -0.4872 -0.3261 -0.4114 3625457 CBKinase1_002473 COc1ccc(cc1)c2nn(cc2C3NC(=O)NC(=C3C(=O)OCc4ccccc4)C)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L20 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.4881 0.7842 3625458 CBKinase1_002474 CC(=O)c1cccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L21 compound treatment -0.059 -0.048361 -0.151 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.5653 -0.8738 3625459 CBKinase1_002475 Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L22 compound treatment 0.235 0.24564 0.7671 0.188 0.2029 0.6798 0.188 0.18455 0.6589 1.2158 0.9978 3625460 CBKinase1_002476 Oc1nc2ccccc2cc1CN(C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L23 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0386 -0.0549 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 L24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.2168 -0.4687 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M01 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.5317 0.6008 3625461 CBKinase1_002477 CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2c4ccc(C)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M02 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 3625462 CBKinase1_002478 COc1ccc2cc(ccc2c1)S(=O)(=O)NCCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M03 compound treatment 0.2 0.21064 0.6578 0.235 0.2499 0.8373 -0.077 -0.08045 -0.2872 0.6973 0.6323 3625463 CBKinase1_002479 CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M04 compound treatment 0.133 0.14364 0.4486 0.231 0.2459 0.8239 0.214 0.21055 0.7518 1.1687 0.9722 1316116 CBKinase1_002480 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4s3)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M05 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.133 0.12955 0.4626 0.9688 0.9672 3625464 CBKinase1_002481 CC(=O)Nc1cccc(c1)c2nnc(SCC(=O)Nc3ccccc3F)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M06 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.3192 0.5454 1163026 CBKinase1_002482 Cc1cc(C)cc(OCC(=O)Nc2cccc(c2)c3nc4ccccc4o3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M07 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2288 -0.8389 3625465 CBKinase1_002483 COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M08 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.4515 0.6447 3625466 CBKinase1_002484 CS(=O)(=O)N(CC(=O)Nc1ccccc1F)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M09 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.0527 -0.1649 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M10 mock treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.5861 0.9478 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M11 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4305 0.9971 3625467 CBKinase1_002485 Cc1cccc(NC(=O)Cn2cnc3sc(cc3c2=O)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M12 compound treatment 0.231 0.24164 0.7546 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.6038 0.7606 3625468 CBKinase1_002486 CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M13 mock treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3565 -0.7683 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M14 mock treatment -0.158 -0.14736 -0.4602 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.3903 -0.7313 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M15 compound treatment -0.032 -0.021361 -0.0667 0.059 0.073904 0.2476 0.154 0.15055 0.5375 0.4148 0.6965 3625469 CBKinase1_002487 CCOc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M16 compound treatment 0.056 0.066639 0.2081 0.231 0.2459 0.8239 -0.071 -0.07445 -0.2658 0.4423 0.4968 3625470 CBKinase1_002488 Clc1ccc(NC(=O)CSc2nnc(c3cccnc3)n2C4CCCCC4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M17 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0755 0.2568 3625471 CBKinase1_002489 COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3[nH]2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M18 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.5756 0.7156 3625472 CBKinase1_002490 COc1ccc(cc1CSc2nnc(c3ccc(NC(=O)C)cc3)n2C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M19 compound treatment 0.0 0.010639 0.0332 0.231 0.2459 0.8239 0.267 0.26355 0.941 1.0381 0.8297 1587080 CBKinase1_002491 Clc1cc(Cl)c(cc1C(=O)NCC2CCCO2)S(=O)(=O)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3625473 CBKinase1_002492 Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M21 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3009 0.8928 3625474 CBKinase1_002493 [O-][N+](=O)c1ccc(NCCNS(=O)(=O)c2ccc(Br)cc2)c(c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M22 compound treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.9048 0.9261 3625475 CBKinase1_002494 COc1ccc(NC(=O)c2ccco2)c(NC(=O)CSc3ccc(Cl)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M23 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.0837 0.1662 3625476 CBKinase1_002495 Brc1ccccc1NC(=O)CNS(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 M24 compound treatment 0.286 0.29664 0.9264 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.9365 0.8812 3625477 CBKinase1_002496 O=C(CSc1nnc(c2cccnc2)n1c3ccccc3)Nc4ccc(Oc5ccccc5)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N01 compound treatment 0.313 0.32364 1.0107 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 0.0738 0.062 3625478 CBKinase1_002497 CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N02 compound treatment 1.688 1.6986 3.999 0.063 0.077904 0.261 0.125 0.12155 0.434 2.7101 0.6723 3625479 CBKinase1_002498 COc1cc(NC(=O)COc2ccc(Br)cc2C)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N03 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4493 0.8153 1174083 CBKinase1_002499 COc1ccccc1NC(=O)CN(c2ccccc2OC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N04 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 3625480 CBKinase1_002500 COc1ccc(cc1[N+](=O)[O-])C(=O)CC2(O)C(=O)N(CC=C)c3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N05 compound treatment -0.067 -0.056361 -0.176 0.357 0.3719 1.246 0.0 -0.0034497 -0.0123 0.6106 0.4852 3625481 CBKinase1_002501 CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(c1)C(F)(F)F)c2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N06 compound treatment 0.5 0.51064 1.5947 0.429 0.4439 1.4872 0.0 -0.0034497 -0.0123 1.7722 0.8127 3625482 CBKinase1_002502 CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N07 compound treatment 0.333 0.34364 1.0731 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.57 0.9859 3625483 CBKinase1_002503 O=C(CSc1ncc2cc3ccccc3nc2c1C#N)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N08 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.133 0.12955 0.4626 1.3662 0.9213 3625484 CBKinase1_002504 Cc1ccccc1NC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc3cccc(c3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N09 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.0782 -0.1711 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N10 mock treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.188 0.18455 0.6589 1.1671 0.9755 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N11 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.2691 0.6026 3625485 CBKinase1_002505 Cc1ccc(cc1)N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N12 compound treatment 0.067 0.077639 0.2425 0.118 0.1329 0.4453 0.059 0.05555 0.1983 0.5116 0.9397 3625486 CBKinase1_002506 CN(CC(=O)Nc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N13 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N14 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.3532 -0.6882 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N15 compound treatment 0.0 0.010639 0.0332 -0.263 -0.2481 -0.8312 0.0 -0.0034497 -0.0123 -0.4678 -0.5623 3625487 CBKinase1_002507 Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4cccc(Oc5ccccc5)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N16 compound treatment 0.294 0.30464 0.9514 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.571 0.5993 1690140 CBKinase1_002508 CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N17 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.1537 0.3446 3625488 CBKinase1_002509 Cc1ccc(NC(=O)COc2ccc(Br)cc2C)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N18 compound treatment 0.188 0.19864 0.6203 0.429 0.4439 1.4872 0.0 -0.0034497 -0.0123 1.2097 0.7507 1695447 CBKinase1_002510 CC(N(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)C)C(=O)Nc3cccc(Cl)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N19 compound treatment -0.286 -0.27536 -0.8599 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 -0.3096 -0.3068 3625489 CBKinase1_002511 CC(C)c1ccc(cc1)C(Nc2ccccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N20 compound treatment -0.067 -0.056361 -0.176 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.6288 0.6752 1326756 CBKinase1_002512 CC(C)c1cc(Br)c(C)cc1OCC(=O)Nc2ccccc2C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625490 CBKinase1_002513 COc1ccc(OC)c(NC(=O)c2c(NC(=O)CN3CCOCC3)sc4CCCc24)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N22 compound treatment 0.375 0.38564 1.2043 0.2 0.2149 0.72 0.333 0.32955 1.1767 1.7903 0.9777 1879755 CBKinase1_002514 OC(=O)C1C(C2OC1C=C2)C(=O)NCCc3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N23 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.267 0.26355 0.941 0.4714 0.4937 3625491 CBKinase1_002515 COc1ccc(OC)c(NC(=O)COc2cc(C)c(Br)c(C)c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 N24 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 0.125 0.12155 0.434 0.6216 0.83 1977552 CBKinase1_002516 O=C(CSc1nnc(c2ccncc2)n1c3ccccc3)c4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O01 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.286 0.28255 1.0089 0.5105 0.4997 3625492 CBKinase1_002517 CCn1c(SCC(=O)Nc2ccccc2C)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O02 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3582 0.6122 1473899 CBKinase1_002518 COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(OC)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O03 compound treatment 0.188 0.19864 0.6203 0.278 0.2929 0.9813 0.0 -0.0034497 -0.0123 0.9176 0.7903 3625493 CBKinase1_002519 COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3o2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O04 compound treatment 0.125 0.13564 0.4236 0.313 0.3279 1.0986 0.286 0.28255 1.0089 1.4613 0.9425 3625494 CBKinase1_002520 Cc1cc(NC(=O)CN(c2ccc(Cl)c(c2)C(F)(F)F)S(=O)(=O)C)ccc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O05 compound treatment 0.533 0.54364 1.6977 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 0.7071 0.3979 3625495 CBKinase1_002521 Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O06 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.211 0.20755 0.7411 0.8231 0.9221 3625496 CBKinase1_002522 CS(=O)(=O)N(CC(=O)NC1CC2CCC1C2)c3cc(Cl)cc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O07 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.077 0.07355 0.2626 0.4351 0.9982 3625497 CBKinase1_002523 COc1ccc(OC)c(NC(=O)CSc2nnc(C)s2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O08 compound treatment 0.133 0.14364 0.4486 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.6211 0.795 1983080 CBKinase1_002524 COc1ccc(I)cc1S(=O)(=O)n2nnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O09 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.2722 0.4669 3625498 CBKinase1_002525 O=C(NCCCNC1=NS(=O)(=O)c2ccccc12)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O10 compound treatment 0.375 0.38564 1.2043 0.25 0.2649 0.8875 0.333 0.32955 1.1767 1.8871 0.9915 3625499 CBKinase1_002526 CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccc(/C=C/c3ccccc3Cl)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O11 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O12 mock treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.2556 0.6038 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O13 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.8793 0.9875 3625501 CBKinase1_002527 CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O14 compound treatment 0.25 0.26064 0.8139 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 0.3393 0.3449 3625502 CBKinase1_002528 Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c3c(C)c(C)cc(C)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O15 compound treatment 0.25 0.26064 0.8139 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.6 0.7075 1532898 CBKinase1_002529 COC(Cc1nc2ccccc2s1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O16 compound treatment 0.111 0.12164 0.3799 -0.067 -0.052096 -0.1745 -0.231 -0.23445 -0.8371 -0.3648 -0.3898 1344598 CBKinase1_002530 CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O17 compound treatment 0.5 0.51064 1.5947 -0.077 -0.062096 -0.208 -0.231 -0.23445 -0.8371 0.3173 0.175 3625503 CBKinase1_002531 COC(=O)Cc1cc(O)n(n1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O18 compound treatment 0.118 0.12864 0.4017 0.313 0.3279 1.0986 0.125 0.12155 0.434 1.1168 0.8951 3625504 CBKinase1_002532 OC(=O)c1cc(NC(=O)C2CCCO2)cc(NC(=O)C3CCCO3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O19 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 -0.182 -0.18545 -0.6622 0.3683 0.3249 1134486 CBKinase1_002533 COc1ccc(NC(=O)CSc2nc3CCCC(=O)c3cc2C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O20 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.4369 0.8211 3625505 CBKinase1_002534 COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCC3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O21 compound treatment -0.187 -0.17636 -0.5508 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 -0.1214 -0.1599 3625506 CBKinase1_002535 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2c(C)cccc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O22 compound treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.267 0.26355 0.941 1.0758 0.9071 3625507 CBKinase1_002536 COC(=O)CSc1nnc(c2sc3ccccc3c2Cl)n1c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O23 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.6761 0.9578 1249641 CBKinase1_002537 COc1ccc(cc1)N(CC(=O)Nc2ccccc2F)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 O24 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.3994 0.5765 3212374 CBKinase1_002538 CCc1ccccc1NC(=O)Cn2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P01 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.0575 -0.1412 1247345 CBKinase1_002539 CC(C)C(=O)Nc1cccc(NC(=O)COc2ccccc2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P02 compound treatment 0.0 0.010639 0.0332 0.529 0.5439 1.8222 0.211 0.20755 0.7411 1.4991 0.762 3625508 CBKinase1_002540 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4cccc5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P03 compound treatment 0.313 0.32364 1.0107 0.105 0.1199 0.4017 -0.187 -0.19045 -0.68 0.4228 0.3297 3625509 CBKinase1_002541 COc1ccc(cc1NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P04 compound treatment -0.118 -0.10736 -0.3353 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 -0.0577 -0.1385 3625510 CBKinase1_002542 Fc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Cl)cc3)c(F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P05 compound treatment -0.118 -0.10736 -0.3353 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.0564 0.1011 3625511 CBKinase1_002543 CCc1nnc(SCC(=O)Nc2ccc(C)cc2)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P06 compound treatment 0.647 0.65764 2.0537 0.0 0.014904 0.0499 0.059 0.05555 0.1983 1.3291 0.644 3625512 CBKinase1_002544 OCCCNC(=O)Nc1ccc2nc(c3ccco3)c(nc2c1)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P07 compound treatment 0.353 0.36364 1.1356 -0.056 -0.041096 -0.1377 0.067 0.06355 0.2269 0.7072 0.6064 1606265 CBKinase1_002545 Cc1c(Cl)cccc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P08 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.2009 -0.5421 3625513 CBKinase1_002546 CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P09 compound treatment 0.118 0.12864 0.4017 0.353 0.3679 1.2326 0.125 0.12155 0.434 1.1941 0.8735 3625514 CBKinase1_002547 COC(=O)CCN(C(=O)c1cccc(OC(=O)C)c1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P10 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 -0.2 -0.20345 -0.7264 -0.8386 -0.9427 3625515 CBKinase1_002548 CCCOc1ccc(cc1)C(=O)C2=C(O)C(=O)N(C2c3ccco3)c4nc(C)c(s4)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P11 mock treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4099 -0.547 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P12 mock treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 0.2747 0.4827 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P13 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0386 -0.0549 3625516 CBKinase1_002549 COc1ccc(cc1NC(=S)NC(=O)COc2ccc(Br)cc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P14 compound treatment 0.529 0.53964 1.6852 0.333 0.3479 1.1656 -0.056 -0.05945 -0.2123 1.5234 0.7395 1446926 CBKinase1_002550 COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC(C2)C(=O)Nc3ccc(cc3)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P15 compound treatment -0.176 -0.16536 -0.5164 -0.1 -0.085096 -0.2851 -0.2 -0.20345 -0.7264 -0.8821 -0.9427 3625517 CBKinase1_002551 Cc1cc(OCC(=O)Nc2ccccc2CO)cc(C)c1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P16 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 3625518 CBKinase1_002552 COc1ccccc1NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P17 compound treatment -0.294 -0.28336 -0.8849 -0.143 -0.1281 -0.4292 0.118 0.11455 0.409 -0.5225 -0.4906 3625519 CBKinase1_002553 CCn1c(SCC(=O)N2c3ccccc3CCc4ccccc24)nnc1c5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P18 compound treatment 0.0 0.010639 0.0332 0.222 0.2369 0.7937 -0.059 -0.06245 -0.223 0.3487 0.4226 3625520 CBKinase1_002554 COC(=O)c1ccccc1NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P19 compound treatment 0.176 0.18664 0.5829 0.222 0.2369 0.7937 0.059 0.05555 0.1983 0.9093 0.9052 3625521 CBKinase1_002555 [O-][N+](=O)c1ccccc1NC(=O)CSc2nnnn2C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P20 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2691 0.7917 1615584 CBKinase1_002556 COc1ccccc1NC(=O)CN(c2ccccc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P21 compound treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.2918 -0.787 3625522 CBKinase1_002557 COc1ccc(cc1)C(=O)CSc2nnc(c3ccccc3Cl)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P22 compound treatment -0.25 -0.23936 -0.7475 -0.312 -0.2971 -0.9954 -0.25 -0.25345 -0.905 -1.5287 -0.9933 3625523 CBKinase1_002558 Clc1ccc(OCC(=O)NC(=S)Nc2ccccc2N3CCOCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P23 compound treatment 0.059 0.069639 0.2175 -0.133 -0.1181 -0.3957 0.2 0.19655 0.7018 0.3023 0.3623 3625524 CBKinase1_002559 COc1ccccc1C(=O)Nc2sc3CCCCc3c2C(=O)NCc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2331 P24 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3188 -0.7709 3625525 CBKinase1_002560 COC(=O)c1ccccc1NC(=O)C(C)Oc2cccc(Cl)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A01 compound treatment 0.063 0.073639 0.23 -0.154 -0.1391 -0.466 0.071 0.06755 0.2412 0.003 0.0052 3625526 CBKinase1_002561 CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A02 compound treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.6049 -0.8742 3625527 CBKinase1_002562 CCc1cccc(OCC(=O)Nc2ccccc2C(=O)N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A03 compound treatment -0.267 -0.25636 -0.8006 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.6978 -0.7813 3625528 CBKinase1_002563 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3nnc(N)[nH]3)c4cccc5cccc2c45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A04 compound treatment 0.375 0.38564 1.2043 0.357 0.3719 1.246 0.357 0.35355 1.2624 2.1435 0.9998 3625529 CBKinase1_002564 CCC(Sc1nnc(c2ccc(cc2)[N+](=O)[O-])n1C)C(=O)Nc3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A05 compound treatment -0.2 -0.18936 -0.5914 -0.071 -0.056096 -0.1879 -0.077 -0.08045 -0.2872 -0.6158 -0.9006 3625530 CBKinase1_002565 CC(C)c1ccc(OCC(=O)Nc2cc(ccc2C)c3nc4ccccc4[nH]3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A06 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.333 0.32955 1.1767 1.1781 0.8229 3625531 CBKinase1_002566 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccccc4)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A07 compound treatment -0.214 -0.20336 -0.6351 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.7248 -0.9337 3625532 CBKinase1_002567 NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A08 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0321 0.1074 1419220 CBKinase1_002568 COc1ccc(OC)c(Nc2ncnc3n(ncc23)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A09 compound treatment 0.25 0.26064 0.8139 0.267 0.2819 0.9445 -0.133 -0.13645 -0.4872 0.7339 0.5483 3625533 CBKinase1_002569 COc1ccc(NC(=O)COc2ccccc2Cl)cc1NC(=O)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A10 compound treatment 0.133 0.14364 0.4486 0.333 0.3479 1.1656 0.267 0.26355 0.941 1.4752 0.9434 3625534 CBKinase1_002570 COC(=O)CSc1nnc(c2cc(OC)c(OC)c(OC)c2)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A11 compound treatment 0.067 0.077639 0.2425 0.235 0.2499 0.8373 0.267 0.26355 0.941 1.1667 0.9095 3625535 CBKinase1_002571 Cc1cc(ccc1F)S(=O)(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A12 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.3515 0.3457 3625536 CBKinase1_002572 CCOC(=O)C1=C(C)Nc2ncnn2C1c3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A13 mock treatment 0.188 0.19864 0.6203 0.077 0.091904 0.3079 -0.067 -0.07045 -0.2515 0.3907 0.5302 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A14 mock treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.548 -0.6934 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A15 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.143 0.13955 0.4983 0.8521 0.7976 3625537 CBKinase1_002573 OC(=O)c1ccc(CSCCC#N)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A16 compound treatment 0.313 0.32364 1.0107 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.5707 0.9875 3625538 CBKinase1_002574 CC(=O)Nc1ccc(NC(=O)CSC2=NC(CC(=O)N2)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A17 compound treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.4407 -0.8295 1708634 CBKinase1_002575 CCOC(=O)CC1N(CCNC1=O)C(=O)c2sc3ccccc3c2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A18 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0582 0.1997 3625539 CBKinase1_002576 CC(=O)c1ccccc1OC(=O)CCN2C(=O)c3ccccc3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A19 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 3625540 CBKinase1_002577 COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A20 compound treatment 0.267 0.27764 0.867 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 1.0755 0.8088 3625541 CBKinase1_002578 COc1cc2nc(CCN3C(=O)c4ccccc4C3=O)oc(=O)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A21 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 -0.0967 -0.2298 3625542 CBKinase1_002579 Cc1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A22 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 -0.125 -0.12845 -0.4586 0.2909 0.3278 3625543 CBKinase1_002580 Cc1cccc(c1)n2c(N)cc(=O)nc2SCC(=O)N3c4ccccc4Sc5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A23 compound treatment 0.0 0.010639 0.0332 0.222 0.2369 0.7937 0.2 0.19655 0.7018 0.8826 0.8327 3625544 CBKinase1_002581 Cc1nn(Cc2ccc(o2)C(=O)NC3CCCCC3)c(C)c1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 A24 compound treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.4218 0.5813 3625545 CBKinase1_002582 CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B01 compound treatment 0.25 0.26064 0.8139 -0.25 -0.2351 -0.7876 0.267 0.26355 0.941 0.5585 0.3793 3625546 CBKinase1_002583 Clc1ccc(cc1Cl)C(=O)NCCCn2ccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B02 compound treatment 0.063 0.073639 0.23 0.095 0.1099 0.3682 0.467 0.46355 1.6551 1.3009 0.7603 1731818 CBKinase1_002584 O=C(NCc1cccnc1)c2c(NC(=O)c3cccs3)sc4CCCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B03 compound treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.2613 -0.4665 1538449 CBKinase1_002585 OCc1nc2ccccc2n1CCOc3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B04 compound treatment -0.125 -0.11436 -0.3571 -0.222 -0.2071 -0.6938 -0.147 -0.15045 -0.5372 -0.9169 -0.9679 3625547 CBKinase1_002586 C(CCSC1=NCCCN1)CSC2=NCCCN2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B05 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.6704 0.9612 3625548 CBKinase1_002587 Cc1ccc(NC(=O)C2C(C3OC2C=C3)C(=O)O)cc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B06 compound treatment 0.059 0.069639 0.2175 -0.101 -0.086096 -0.2884 0.133 0.12955 0.4626 0.2261 0.3852 1518267 CBKinase1_002588 CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4CCCc4c3c(=O)[nH]2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B07 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.3276 0.887 3025261 CBKinase1_002589 Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B08 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.711 0.8349 1445100 CBKinase1_002590 CCc1ccccc1OCC(=O)Nc2sc3CCCCc3c2C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B09 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.5874 -0.8821 3625549 CBKinase1_002591 Cc1ccc2ccc(C(Nc3ccccn3)c4ccc(Cl)c(Cl)c4)c(O)c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B10 compound treatment 0.467 0.47764 1.4916 0.2 0.2149 0.72 0.267 0.26355 0.941 1.8202 0.9555 3625550 CBKinase1_002592 Cc1ccc(cc1)c2nnc(SCC(=O)Nc3ccccc3F)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B11 compound treatment 0.286 0.29664 0.9264 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.7983 0.7689 3625551 CBKinase1_002593 CN1C(=O)C(O)(CC(=O)c2ccccn2)c3cc(Br)ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B12 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.9185 0.9807 3625552 CBKinase1_002594 [O-][N+](=O)c1ccc(cc1)C(=O)NCCNS(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B13 mock treatment 0.0 0.010639 0.0332 0.723 0.7379 2.4722 0.067 0.06355 0.2269 1.5775 0.6354 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B14 mock treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.133 0.12955 0.4626 -0.0254 -0.0356 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B15 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 -0.3738 -0.7498 3625553 CBKinase1_002595 COc1ccc(OC)c(NC(=O)COc2cc(C)cc(C)c2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B16 compound treatment -0.048 -0.037361 -0.1167 0.474 0.4889 1.638 -0.022 -0.02545 -0.0909 0.8259 0.5022 3625554 CBKinase1_002596 Cc1cc2ccccc2n3c(SCC(=O)NCc4ccco4)nnc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B17 compound treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.3965 0.5447 3625555 CBKinase1_002597 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2cccc(C)c2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B18 compound treatment 0.313 0.32364 1.0107 0.115 0.1299 0.4352 -0.187 -0.19045 -0.68 0.4422 0.3418 1130123 CBKinase1_002598 Cc1ccc2nc(O)c(CCC(=O)O)c(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B19 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.7128 0.977 3625556 CBKinase1_002599 Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(=O)N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B20 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.125 0.12155 0.434 1.2964 0.9578 3625557 CBKinase1_002600 CC(C)c1nnc(s1)N2C(C(=C(O)C2=O)C(=O)c3cccs3)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B21 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 -0.133 -0.13645 -0.4872 0.6438 0.5151 1875024 CBKinase1_002601 [O-][N+](=O)c1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B22 compound treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.7233 -0.9523 3625558 CBKinase1_002602 Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B23 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3625559 CBKinase1_002603 COc1cc2c(cc1NC(=O)COc3cccc(C)c3C)oc4ccccc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 B24 compound treatment 0.2 0.21064 0.6578 0.063 0.077904 0.261 0.125 0.12155 0.434 0.781 0.9408 3625560 CBKinase1_002604 CCc1ccccc1NC(=O)c2ccccc2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C01 compound treatment 0.412 0.42264 1.3199 0.182 0.1969 0.6597 0.125 0.12155 0.434 1.3935 0.906 3625561 CBKinase1_002605 COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)N3CCN(CCO)CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C02 compound treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.7199 0.7759 3625562 CBKinase1_002606 [O-][N+](=O)c1cc(ccc1NCCNC(=O)c2ccc(F)cc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C03 compound treatment 0.0 0.010639 0.0332 0.5 0.5149 1.7251 -0.125 -0.12845 -0.4586 0.7504 0.4203 3625563 CBKinase1_002607 COc1ccc(cc1S(=O)(=O)NCc2ccccc2)c3nnnn3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C04 compound treatment 0.222 0.23264 0.7265 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 0.2265 0.2849 3625564 CBKinase1_002608 O=C(NCc1ccco1)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C05 compound treatment 0.235 0.24564 0.7671 0.174 0.1889 0.6329 0.125 0.12155 0.434 1.0589 0.9759 3625565 CBKinase1_002609 Ic1ccccc1C(=O)NCCCn2ccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C06 compound treatment 0.235 0.24564 0.7671 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.6793 0.7759 3625566 CBKinase1_002610 CN(CC(=O)Nc1ccc2OCCOc2c1)S(=O)(=O)c3cc(Cl)ccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C07 compound treatment 0.235 0.24564 0.7671 0.235 0.2499 0.8373 -0.062 -0.06545 -0.2337 0.7914 0.6826 3625567 CBKinase1_002611 [O-][N+](=O)c1ccc(cc1)c2nnc(SCc3ccccc3C#N)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C08 compound treatment 0.235 0.24564 0.7671 0.125 0.1399 0.4687 0.2 0.19655 0.7018 1.1187 0.9809 3625568 CBKinase1_002612 Cn1c(SCC(=O)c2ccc(cc2)[N+](=O)[O-])nnc1c3sc4ccccc4c3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C09 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.5433 0.8451 3625569 CBKinase1_002613 COc1cc(NC(=S)NCc2ccc(cc2)S(=O)(=O)N)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C10 compound treatment 0.941 0.95164 2.9719 0.765 0.7799 2.6129 0.529 0.52555 1.8765 4.3078 0.9836 3625570 CBKinase1_002614 CN(C)CCCNc1oc(nc1C#N)c2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C11 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 -0.0768 -0.1994 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C12 mock treatment 0.063 0.073639 0.23 0.111 0.1259 0.4218 0.125 0.12155 0.434 0.6269 0.9682 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C13 compound treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 0.188 0.18455 0.6589 0.9957 0.9872 3625571 CBKinase1_002615 COc1ccc(C)cc1NC(=O)CSc2nnc(o2)c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C14 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0655 -0.4104 3625572 CBKinase1_002616 CCc1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C15 mock treatment 0.158 0.16864 0.5266 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 0.3473 0.5943 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C16 mock treatment 0.235 0.24564 0.7671 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 0.3609 0.4097 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C17 compound treatment -0.312 -0.30136 -0.9411 0.176 0.1909 0.6396 -0.25 -0.25345 -0.905 -0.6966 -0.4791 3625573 CBKinase1_002617 [O-][N+](=O)c1ccc(cc1)C(=O)CCNc2ccc3c(c2)oc4ccccc43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C18 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1419 0.6618 3625574 CBKinase1_002618 CCOC(=O)c1cnc2ccc(F)cc2c1NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C19 compound treatment 0.0 0.010639 0.0332 -0.353 -0.3381 -1.1327 0.063 0.05955 0.2126 -0.512 -0.4441 3625575 CBKinase1_002619 Clc1ccc(NC(=O)c2ccco2)c(c1)C(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C20 compound treatment 0.118 0.12864 0.4017 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.7531 0.998 3625576 CBKinase1_002620 Clc1ccc(NC(=O)CSc2ccccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C21 compound treatment 0.188 0.19864 0.6203 0.176 0.1909 0.6396 0.067 0.06355 0.2269 0.8584 0.9336 3025337 CBKinase1_002621 Cc1ccc(cc1)S(=O)(=O)CC(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C22 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.125 0.12155 0.434 0.7822 0.7913 3117755 CBKinase1_002622 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3ccccn3)c4cccc5cccc2c45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C23 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.8893 0.9442 3625577 CBKinase1_002623 Cc1nn(Cc2cccc(c2)C(=O)Nc3ccc4oc(=O)cc(c4c3)C(F)(F)F)c(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 C24 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.3827 0.7635 3625578 CBKinase1_002624 CC1CCc2c(C1)sc3ncnc(SCC(=O)NC4CCCCC4)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D01 compound treatment 0.125 0.13564 0.4236 0.167 0.1819 0.6094 -0.039 -0.04245 -0.1516 0.5089 0.6718 3625579 CBKinase1_002625 COc1ccc(cc1)N2CCN(CC2)c3nc(NCCO)nc(n3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D02 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 -0.118 -0.12145 -0.4336 0.2513 0.3341 3625580 CBKinase1_002626 CCn1c2ccccc2c3cc(NC(=O)Cc4ccccc4[N+](=O)[O-])ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D03 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.4273 -0.7255 3625581 CBKinase1_002627 NC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc4CCCCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D04 compound treatment -0.059 -0.048361 -0.151 0.353 0.3679 1.2326 0.0 -0.0034497 -0.0123 0.6173 0.4971 3625582 CBKinase1_002628 Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1c3ccncc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D05 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 -0.167 -0.17045 -0.6086 -0.0941 -0.1372 3625583 CBKinase1_002629 [O-][N+](=O)c1ccccc1OCC(=O)Nc2ccccc2N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D06 compound treatment 0.056 0.066639 0.2081 -0.111 -0.096096 -0.3219 -0.059 -0.06245 -0.223 -0.1945 -0.4385 1425208 CBKinase1_002630 CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D07 compound treatment 0.167 0.17764 0.5547 0.053 0.067904 0.2275 0.118 0.11455 0.409 0.6878 0.9476 3625584 CBKinase1_002631 COc1cc(cc(OC)c1OC)C2N(Cc3ccco3)C(=O)C(=C2C(=O)c4cccs4)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D08 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.118 0.11455 0.409 0.4989 0.8477 3625585 CBKinase1_002632 CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D09 compound treatment 0.059 0.069639 0.2175 0.412 0.4269 1.4303 0.188 0.18455 0.6589 1.3318 0.8377 1697366 CBKinase1_002633 OC1=C(C(N(Cc2ccco2)C1=O)c3ccccc3)C(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D10 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.0703 0.1266 3625586 CBKinase1_002634 CN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D11 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.0807 -0.3496 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D12 mock treatment 0.063 0.073639 0.23 0.056 0.070904 0.2376 -0.118 -0.12145 -0.4336 0.0196 0.0359 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D13 compound treatment -0.059 -0.048361 -0.151 0.471 0.4859 1.6279 -0.059 -0.06245 -0.223 0.7239 0.4387 1875027 CBKinase1_002635 Clc1ccc(cc1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D14 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.118 -0.12145 -0.4336 -0.3165 -0.689 3625587 CBKinase1_002636 Cc1nc([N+](=O)[O-])c(Sc2nc3cc(C)c(C)cc3[nH]2)n1Cc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D15 mock treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 -0.187 -0.19045 -0.68 -0.5714 -0.6363 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D16 mock treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 0.118 0.11455 0.409 0.084 0.1623 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D17 compound treatment -0.053 -0.042361 -0.1323 -0.105 -0.090096 -0.3018 -0.176 -0.17945 -0.6407 -0.6206 -0.8613 3625588 CBKinase1_002637 COc1ccc(NC(=O)COc2cc(C)cc(C)c2C)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D18 compound treatment -0.167 -0.15636 -0.4883 -0.111 -0.096096 -0.3219 0.059 0.05555 0.1983 -0.3533 -0.572 3625589 CBKinase1_002638 CCNc1nc(SCCOc2ccccc2)nc(n1)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D19 compound treatment -0.167 -0.15636 -0.4883 -0.105 -0.090096 -0.3018 -0.118 -0.12145 -0.4336 -0.7066 -0.9821 3625590 CBKinase1_002639 CCNC(=O)c1c(NC(=O)C(C)Oc2ccccc2F)sc3CCCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D20 compound treatment -0.056 -0.045361 -0.1417 0.316 0.3309 1.1086 -0.125 -0.12845 -0.4586 0.2935 0.2429 3625591 CBKinase1_002640 Cc1nc(CSc2nc3sc4CCCCc4c3c(=O)n2CC=C)cs1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D21 compound treatment 0.056 0.066639 0.2081 0.059 0.073904 0.2476 -0.059 -0.06245 -0.223 0.1344 0.342 3625592 CBKinase1_002641 COc1cccc(OCCCCSc2ncccn2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D22 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 3625593 CBKinase1_002642 [O-][N+](=O)c1cccc(COC(=O)c2ccccc2NC(=O)c3ccccc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D23 compound treatment 0.063 0.073639 0.23 -0.041 -0.026096 -0.0874 0.188 0.18455 0.6589 0.4627 0.6579 3625594 CBKinase1_002643 COC(=O)c1ccccc1NC(=O)C(C)(C)Oc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 D24 compound treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.2991 -0.7851 3625595 CBKinase1_002644 CC(=O)Nc1ccccc1C(=O)OCc2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E01 mock treatment 0.188 0.19864 0.6203 -0.071 -0.056096 -0.1879 0.125 0.12155 0.434 0.5002 0.6413 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E02 mock treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 0.143 0.13955 0.4983 0.3377 0.4309 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E03 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 0.357 0.35355 1.2624 1.0779 0.7812 3625596 CBKinase1_002645 COc1ccc(OC)c(c1)S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E04 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.3175 0.5988 3625597 CBKinase1_002646 Fc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E05 compound treatment -0.333 -0.32236 -1.0067 0.125 0.1399 0.4687 0.143 0.13955 0.4983 -0.0229 -0.0188 3625598 CBKinase1_002647 COC(=O)c1ccc(NC(=O)CSc2nnc(c3ccc(NC(=O)C)cc3)n2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E06 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.2 0.19655 0.7018 1.0904 0.9933 3625599 CBKinase1_002648 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E07 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 1361932 CBKinase1_002649 Cc1ccc2n(CC(O)CN3CCN(CCO)CC3)c(c(c4ccccc4)c2c1)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E08 compound treatment 0.4 0.41064 1.2824 0.071 0.085904 0.2878 0.143 0.13955 0.4983 1.1942 0.8496 3625600 CBKinase1_002650 Cc1cccc(c1)n2c(N)cc(=O)nc2SCC(=O)Nc3sc4CCCCCCc4c3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E09 mock treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4405 -0.5491 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E10 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E11 compound treatment 0.25 0.26064 0.8139 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.8321 0.8038 3625601 CBKinase1_002651 CCOc1ccccc1OCC(=O)Nc2ccccc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E12 compound treatment -0.733 -0.72236 -2.2559 -0.833 -0.8181 -2.7409 -0.5 -0.50345 -1.7976 -3.9227 -0.9858 1307243 CBKinase1_002652 OC(CNC1CCCC1)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E13 compound treatment 0.333 0.34364 1.0731 0.143 0.1579 0.529 0.133 0.12955 0.4626 1.1921 0.9293 3625602 CBKinase1_002653 CCC(Sc1nnc(c2ccc(NC(=O)C)cc2)n1C)C(=O)Nc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E14 compound treatment 0.2 0.21064 0.6578 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.4579 0.9647 3625603 CBKinase1_002654 COc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E15 compound treatment -0.167 -0.15636 -0.4883 -0.062 -0.047096 -0.1578 0.267 0.26355 0.941 0.1703 0.1589 3625604 CBKinase1_002655 CCOC(=O)CN(C)C1=NS(=O)(=O)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E16 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.357 0.35355 1.2624 1.154 0.8422 3625605 CBKinase1_002656 CC1CCc2c(C(=O)N)c(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)sc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E17 mock treatment 0.25 0.26064 0.8139 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 0.3614 0.3799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E18 mock treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.5732 0.9613 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E19 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.4253 0.6371 3625606 CBKinase1_002657 [O-][N+](=O)c1ccc(cc1NCc2cccnc2)N3CCN(CC3)C(=O)c4ccccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E20 compound treatment 0.071 0.081639 0.2549 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.2265 -0.4243 3625607 CBKinase1_002658 Cc1cccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E21 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.267 0.26355 0.941 1.4596 0.9941 1348243 CBKinase1_002659 Fc1ccccc1c2nc(C#N)c(NCCN3CCOCC3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E22 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.2982 0.6002 3625608 CBKinase1_002660 O=C(CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)Oc6cccc7cccnc67 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E23 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 0.071 0.06755 0.2412 0.0847 0.3083 3625609 CBKinase1_002661 Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 E24 compound treatment 0.063 0.073639 0.23 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.6504 0.8822 3625610 CBKinase1_002662 O=C(CSc1nnc(c2ccccc2)n1C3CCCCC3)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F01 mock treatment 0.0 0.010639 0.0332 -0.435 -0.4201 -1.4074 -0.133 -0.13645 -0.4872 -1.0747 -0.7214 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F02 mock treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.2918 -0.787 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F03 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.3091 0.8661 3625611 CBKinase1_002663 FC(F)(F)c1ccc(Cl)c(NC(=O)CCCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F04 compound treatment -0.175 -0.16436 -0.5133 -0.056 -0.041096 -0.1377 0.97 0.96655 3.4511 1.6167 0.463 3625612 CBKinase1_002664 COc1ccc(cc1)n2c(SCC(=O)c3ccccc3)nnc2c4ccncc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F05 compound treatment -0.071 -0.060361 -0.1885 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2361 -0.84 3625613 CBKinase1_002665 [O-][N+](=O)c1ccccc1OC(=O)CCCOc2ccc(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F06 compound treatment 0.313 0.32364 1.0107 0.467 0.4819 1.6145 0.133 0.12955 0.4626 1.7827 0.9095 1983963 CBKinase1_002666 CC(CC(=O)O)CC(=O)Nc1ccc(cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F07 compound treatment 0.467 0.47764 1.4916 0.286 0.3009 1.0081 0.143 0.13955 0.4983 1.7309 0.9266 3625614 CBKinase1_002667 COC(=O)c1ccc(cc1)C2N(Cc3ccco3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F08 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.0963 -0.2513 3625615 CBKinase1_002668 COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F09 mock treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.0794 -0.1959 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F10 mock treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.6843 0.963 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F11 compound treatment 0.143 0.15364 0.4798 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 0.1878 0.2816 3625616 CBKinase1_002669 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F12 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.069 -0.1568 3625617 CBKinase1_002670 Cc1cccnc1NC(=S)NC(=O)c2cncc(Br)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F13 compound treatment 0.375 0.38564 1.2043 -0.066 -0.051096 -0.1712 0.063 0.05955 0.2126 0.7192 0.5824 3625618 CBKinase1_002671 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(C)cc2Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F14 compound treatment 0.375 0.38564 1.2043 0.941 0.9559 3.2026 -0.067 -0.07045 -0.2515 2.3991 0.6993 3625619 CBKinase1_002672 Cc1cc2ccccc2n3c(SCC(=O)Nc4cccc(c4)C(F)(F)F)nnc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F15 compound treatment 0.176 0.18664 0.5829 0.235 0.2499 0.8373 -0.071 -0.07445 -0.2658 0.6664 0.6322 3625620 CBKinase1_002673 CC(=O)Nc1ccccc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F16 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.3087 0.5716 3625621 CBKinase1_002674 Brc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2Cc4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F17 mock treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.3431 0.5647 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F18 mock treatment -0.062 -0.051361 -0.1604 -0.057 -0.042096 -0.141 0.0 -0.0034497 -0.0123 -0.1811 -0.8467 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F19 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 -0.071 -0.07445 -0.2658 0.642 0.6351 3625622 CBKinase1_002675 COc1cc(Cl)c(C)cc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F20 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 -0.125 -0.12845 -0.4586 0.0405 0.0599 3625623 CBKinase1_002676 CCc1ccccc1OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F21 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 -0.187 -0.19045 -0.68 -0.586 -0.8137 3625624 CBKinase1_002677 Clc1ccc(OCCCCSc2ncccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F22 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.143 0.13955 0.4983 1.2039 0.977 3625625 CBKinase1_002678 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3ccc(NC(=O)c4ccco4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F23 compound treatment -0.067 -0.056361 -0.176 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.307 0.4141 3625626 CBKinase1_002679 COc1cc(OC)c(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 F24 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 3625627 CBKinase1_002680 COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)OCc3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G01 compound treatment 0.294 0.30464 0.9514 0.235 0.2499 0.8373 0.059 0.05555 0.1983 1.1472 0.8943 3625628 CBKinase1_002681 Cc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(C2=O)c34)n(n1)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G02 compound treatment -0.059 -0.048361 -0.151 0.118 0.1329 0.4453 0.1 0.09655 0.3447 0.3689 0.6328 3625629 CBKinase1_002682 FC(F)(F)c1ccc(Cl)c(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G03 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1922 0.4158 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G04 mock treatment -0.312 -0.30136 -0.9411 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -1.0076 -0.9139 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G05 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 -0.125 -0.12845 -0.4586 0.1178 0.1745 3625630 CBKinase1_002683 COc1cc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G06 compound treatment 0.0 0.010639 0.0332 -0.034 -0.019096 -0.064 0.0 -0.0034497 -0.0123 -0.0249 -0.34 3026510 CBKinase1_002684 FC(F)(F)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G07 compound treatment -0.111 -0.10036 -0.3134 -0.353 -0.3381 -1.1327 -0.2 -0.20345 -0.7264 -1.2543 -0.9078 1309428 CBKinase1_002685 OC(CNC1CCCC1)Cn2c3ccccc3c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G08 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3625631 CBKinase1_002686 NCCc1c[nH]c2ccc(OCC(=O)O)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G09 compound treatment 0.176 0.18664 0.5829 0.125 0.1399 0.4687 -0.125 -0.12845 -0.4586 0.3423 0.3902 1873465 CBKinase1_002687 Fc1ccccc1C2CC(=O)NC(=C2C#N)SCC(=O)Nc3ccccc3C(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G10 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 3625632 CBKinase1_002688 Cc1ccccc1CN(CC(=O)N)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G11 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 3625633 CBKinase1_002689 FC(F)(F)c1ccc(N2CCOCC2)c(NC(=O)COc3ccc(Br)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G12 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.494 0.7395 3625634 CBKinase1_002690 COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G13 compound treatment 0.188 0.19864 0.6203 0.471 0.4859 1.6279 0.313 0.30955 1.1053 1.9362 0.9384 1286750 CBKinase1_002691 Cc1ccc2n(CC(O)CN3C(=O)CNC3=O)c(c(c4ccccc4)c2c1)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G14 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 -0.059 -0.06245 -0.223 0.1475 0.363 3625635 CBKinase1_002692 CCOc1ccccc1OCC(=O)Nc2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G15 compound treatment 0.059 0.069639 0.2175 0.15 0.1649 0.5525 0.0 -0.0034497 -0.0123 0.4374 0.7366 3625636 CBKinase1_002693 CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G16 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.1055 -0.1645 3625637 CBKinase1_002694 CC1C2N(C(C(C)C1=O)c3ccco3)C(=O)C4C(C5OC42C=C5)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G17 compound treatment -0.059 -0.048361 -0.151 0.105 0.1199 0.4017 0.125 0.12155 0.434 0.3953 0.6477 3625638 CBKinase1_002695 NS(=O)(=O)c1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G18 compound treatment 0.111 0.12164 0.3799 -0.069 -0.054096 -0.1812 0.0 -0.0034497 -0.0123 0.1076 0.2555 3625639 CBKinase1_002696 CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccc(OC)cc3)S2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G19 mock treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.118 0.11455 0.409 -0.0369 -0.0676 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G20 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G21 compound treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.1945 0.5154 3625640 CBKinase1_002697 CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G22 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.4263 0.6616 3625641 CBKinase1_002698 CCOc1ccc(NC(=O)C(C)Sc2nc3ccccc3s2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G23 compound treatment 0.067 0.077639 0.2425 -0.125 -0.1101 -0.3689 0.063 0.05955 0.2126 0.0498 0.1016 3625642 CBKinase1_002699 Cc1nnc(SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 G24 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.3286 -0.6727 3625643 CBKinase1_002700 Cc1ccc(cc1NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H01 compound treatment 0.235 0.24564 0.7671 0.389 0.4039 1.3532 0.0 -0.0034497 -0.0123 1.217 0.7824 1870200 CBKinase1_002701 COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H02 compound treatment -0.059 -0.048361 -0.151 0.222 0.2369 0.7937 0.222 0.21855 0.7803 0.8216 0.7314 1625958 CBKinase1_002702 Cc1cccc(C)c1OCC(=O)Nc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H03 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.176 -0.17945 -0.6407 -0.436 -0.6623 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H04 mock treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 -0.118 -0.12145 -0.4336 -0.6318 -0.7715 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H05 compound treatment -0.056 -0.045361 -0.1417 -0.105 -0.090096 -0.3018 -0.118 -0.12145 -0.4336 -0.5064 -0.9258 3625644 CBKinase1_002703 COC(=O)c1c(C)c(C)sc1NC(=O)C2C(C3CC2C=C3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H06 compound treatment -0.095 -0.084361 -0.2635 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.3665 -0.9693 3625645 CBKinase1_002704 Cc1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 3625646 CBKinase1_002705 OCc1ccccc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H08 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1419 0.6618 3625647 CBKinase1_002706 COC(=O)c1c(NC(=O)CC2Sc3ccccc3NC2=O)sc4CC(C)CCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H09 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.25 -0.25345 -0.905 -0.7027 -0.725 3625648 CBKinase1_002707 Cc1cc(C)c(C)c(OCC(=O)NCCN2CCOCC2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H10 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1933 -0.6837 3625649 CBKinase1_002708 Cc1nnc(SCC(=O)NCC2CCCO2)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H11 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.5081 0.804 1524322 CBKinase1_002709 CC(Oc1ccc(F)cc1)C(=O)Nc2sc3CCCCc3c2C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H12 compound treatment -0.187 -0.17636 -0.5508 -0.312 -0.2971 -0.9954 -0.176 -0.17945 -0.6407 -1.2626 -0.967 3625650 CBKinase1_002710 FC(Cl)C(F)(F)Oc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H13 compound treatment 0.235 0.24564 0.7671 0.278 0.2929 0.9813 0.056 0.05255 0.1876 1.1178 0.8874 3625651 CBKinase1_002711 Cc1ccsc1C2N(Cc3ccco3)C(=O)C(=C2C(=O)c4ccco4)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H14 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.167 0.16355 0.584 0.2788 0.4606 3625652 CBKinase1_002712 Cc1cc(Br)c(NC(=O)CSc2nnc(o2)c3ccccc3)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H15 compound treatment 0.353 0.36364 1.1356 0.1 0.1149 0.385 0.0 -0.0034497 -0.0123 0.8708 0.7262 3625653 CBKinase1_002713 COC(=O)c1c(NC(=O)C(C)Oc2ccccc2F)sc3CCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H16 compound treatment 0.111 0.12164 0.3799 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 0.1385 0.3455 2068543 CBKinase1_002714 CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc3CCCCCc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H17 compound treatment 0.111 0.12164 0.3799 0.278 0.2929 0.9813 0.235 0.23155 0.8268 1.2632 0.944 3625654 CBKinase1_002715 COc1cc2c(cc1NC(=O)Cc3ccccc3[N+](=O)[O-])oc4ccccc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H18 compound treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 0.059 0.05555 0.1983 -0.1386 -0.2618 3625655 CBKinase1_002716 [O-][N+](=O)c1ccc2C(=O)N(CCC(=O)Nc3ccccc3I)C(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H19 mock treatment 0.0 0.010639 0.0332 0.053 0.067904 0.2275 -0.118 -0.12145 -0.4336 -0.0998 -0.2034 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H20 mock treatment -0.211 -0.20036 -0.6257 0.0 0.014904 0.0499 0.056 0.05255 0.1876 -0.2241 -0.3421 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H21 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.3309 -0.6851 3625656 CBKinase1_002717 Cc1cc(C)c(C)c(OCC(=O)NCc2ccco2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H22 compound treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.1336 0.3307 3625657 CBKinase1_002718 Cc1ccc(OCC(=O)Nc2ncccn2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H23 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.059 0.05555 0.1983 0.8551 0.8907 1874949 CBKinase1_002719 O=C(NCc1cccnc1)c2c(NC(=O)c3ccco3)sc4CCCCc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 H24 compound treatment 0.067 0.077639 0.2425 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.7598 0.938 3625658 CBKinase1_002720 CN(C)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I01 compound treatment -0.187 -0.17636 -0.5508 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.1667 -0.2708 3625659 CBKinase1_002721 Cc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I02 compound treatment -0.148 -0.13736 -0.429 -0.267 -0.2521 -0.8446 -0.071 -0.07445 -0.2658 -0.8888 -0.9033 3625660 CBKinase1_002722 CN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I03 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.143 -0.14645 -0.5229 -0.1398 -0.2412 3625661 CBKinase1_002723 Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I04 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.3759 0.4139 3625662 CBKinase1_002724 CC(=O)c1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I05 mock treatment 0.0 0.010639 0.0332 0.739 0.7539 2.5258 0.143 0.13955 0.4983 1.7651 0.6856 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I06 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I07 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5172 0.7562 3625663 CBKinase1_002725 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3nnnn3c4ccccc4)c5cccc6cccc2c56 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I08 compound treatment 0.133 0.14364 0.4486 0.278 0.2929 0.9813 -0.071 -0.07445 -0.2658 0.6721 0.6048 3625664 CBKinase1_002726 Cc1cccc(C)c1OC(=O)CCN2C(=O)C3C(C4C=CC3C5CC54)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I09 compound treatment 0.267 0.27764 0.867 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.2805 0.2977 3625665 CBKinase1_002727 CN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c2ccc(C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I10 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0321 0.1074 3625666 CBKinase1_002728 O=C(CCN1C(=O)c2cccc3cccc(C1=O)c23)N4CCN(CC4)c5ncccn5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I11 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.9329 0.9877 3625667 CBKinase1_002729 CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I12 compound treatment -0.214 -0.20336 -0.6351 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 -0.4973 -0.5906 3625668 CBKinase1_002730 Cn1c(SCC(=O)Nc2ccc3c(c2)oc4ccccc43)nnc1c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I13 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.3141 -0.7897 3625669 CBKinase1_002731 Cc1sc2ncnc(SCC(=O)NC3CCCCC3)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I14 compound treatment 0.105 0.11564 0.3611 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.2134 0.406 3625670 CBKinase1_002732 COc1cc(OC)nc(NC(=O)CSc2nc3ccccc3s2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I15 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.4035 0.7644 3625671 CBKinase1_002733 COc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I16 compound treatment 0.133 0.14364 0.4486 -0.077 -0.062096 -0.208 -0.071 -0.07445 -0.2658 -0.0146 -0.026 3625672 CBKinase1_002734 CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I17 compound treatment -0.125 -0.11436 -0.3571 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 -0.1819 -0.336 3625673 CBKinase1_002735 CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(CC2)c3ccc(F)cc3)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I18 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.3657 -0.6658 3625674 CBKinase1_002736 CCOC(=O)c1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc4CCCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I19 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.286 0.28255 1.0089 1.0812 0.8335 3625675 CBKinase1_002737 Oc1ccnc(SCC(=O)N2CCCc3ccccc23)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I20 compound treatment 0.25 0.26064 0.8139 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.8953 0.9108 3625676 CBKinase1_002738 CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I21 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.2963 -0.5356 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I22 mock treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.5861 0.9478 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I23 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.6964 0.8839 3625677 CBKinase1_002739 Cc1nnc(Nc2ccc(OCC(=O)N3CCN(CC3)c4ccccc4)cc2)c5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 I24 compound treatment 0.071 0.081639 0.2549 0.5 0.5149 1.7251 0.2 0.19655 0.7018 1.5483 0.8237 3625678 CBKinase1_002740 CN(CC(=O)Nc1cccc(c1)C(=O)C)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J01 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.5668 0.7657 3625679 CBKinase1_002741 O=C(CN1CCCCC1)Nc2ccc(NC(=O)CN3CCCCC3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J02 compound treatment 0.188 0.19864 0.6203 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.7836 0.9545 3625680 CBKinase1_002742 OC(=O)c1cccc(NC(=O)c2ccc3C(=O)N(Cc4cccnc4)C(=O)c3c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J03 compound treatment 0.2 0.21064 0.6578 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.6162 0.7885 3625681 CBKinase1_002743 Cc1ccc(cc1)N(Cc2cc3ccccc3nc2O)C(=O)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J04 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3386 -0.9796 3625682 CBKinase1_002744 O=C(CN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5ccccc5C(=O)Oc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J05 mock treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.1707 0.4375 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J06 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J07 compound treatment 0.133 0.14364 0.4486 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 -0.134 -0.2001 3625683 CBKinase1_002745 OC1=C(C(N(Cc2ccco2)C1=O)c3cccc(Cl)c3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J08 compound treatment -0.286 -0.27536 -0.8599 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.2522 0.1859 3625684 CBKinase1_002746 Cc1ccc(F)cc1NC(=O)CSc2nnc(o2)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J09 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.538 0.8047 3625685 CBKinase1_002747 OC1=C(C(N(Cc2ccco2)C1=O)c3cccc(O)c3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J10 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.8433 0.9282 3625686 CBKinase1_002748 CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J11 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.267 0.26355 0.941 0.7054 0.7245 3625687 CBKinase1_002749 Cc1ccc(C)c(OCC(=O)Nc2cccc(Oc3ccc4C(=O)NC(=O)c4c3)c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J12 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 -0.2 -0.20345 -0.7264 -0.6063 -0.7958 3625688 CBKinase1_002750 O=S(=O)(NCc1ccco1)c2ccc(Oc3ccccc3)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J13 compound treatment 0.063 0.073639 0.23 -0.107 -0.092096 -0.3085 -0.067 -0.07045 -0.2515 -0.1906 -0.4146 3625689 CBKinase1_002751 OC1=C(C(N(Cc2ccco2)C1=O)c3cccc(Oc4ccccc4)c3)C(=O)c5cccs5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J14 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.2928 0.4191 3625690 CBKinase1_002752 COc1ccc(cc1NC(=O)C2(CCCCC2)c3ccc(OC)c(OC)c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J15 compound treatment 0.0 0.010639 0.0332 0.85 0.8649 2.8977 -0.143 -0.14645 -0.5229 1.3903 0.4721 3625691 CBKinase1_002753 Cc1ccc(cc1)S(=O)(=O)c2nc(SCC(=O)c3ccc(Cl)cc3)sc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J16 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3625692 CBKinase1_002754 O=C(CSc1nnc2scc(c3ccccc3)n12)Nc4nsc(n4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J17 compound treatment -0.2 -0.18936 -0.5914 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.457 -0.7364 3625693 CBKinase1_002755 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc2ccco2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J18 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.293 0.4656 3625694 CBKinase1_002756 Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J19 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.267 0.26355 0.941 0.8486 0.7975 3625695 CBKinase1_002757 Cc1ccc(o1)C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J20 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5847 0.9281 3625696 CBKinase1_002758 OC(=O)c1cc(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)ccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J21 mock treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 0.0426 0.0824 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J22 mock treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 0.286 0.28255 1.0089 1.2415 0.914 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J23 compound treatment -0.125 -0.11436 -0.3571 -0.211 -0.1961 -0.657 -0.125 -0.12845 -0.4586 -0.8503 -0.9693 3625697 CBKinase1_002759 Cc1ccc(OCC(=O)NCCN2CCOCC2)c(Br)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 J24 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.0272 0.0796 3625698 CBKinase1_002760 Cc1ccc(O)c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K01 compound treatment 0.056 0.066639 0.2081 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.3859 0.9969 3625699 CBKinase1_002761 CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K02 compound treatment 0.176 0.18664 0.5829 -0.312 -0.2971 -0.9954 0.063 0.05955 0.2126 -0.1154 -0.0984 3625700 CBKinase1_002762 Brc1ccc(cc1)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K03 compound treatment 0.063 0.073639 0.23 -0.278 -0.2631 -0.8814 0.0 -0.0034497 -0.0123 -0.3832 -0.4207 1399964 CBKinase1_002763 Brc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K04 compound treatment 0.176 0.18664 0.5829 -0.176 -0.1611 -0.5397 -0.286 -0.28945 -1.0335 -0.5718 -0.4387 1740818 CBKinase1_002764 COc1ccccc1NC(=O)c2ccc(OCC(=O)O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K05 compound treatment 0.438 0.44864 1.4011 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 0.4902 0.3265 3625701 CBKinase1_002765 CC(=O)Nc1cccc(c1)c2nnc(SCC(=O)N3CCN(CC3)c4ccccc4)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K06 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4963 0.791 3625702 CBKinase1_002766 COc1ccccc1NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K07 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K08 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4271 0.8345 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K09 compound treatment 0.25 0.26064 0.8139 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.8954 0.9178 1878325 CBKinase1_002767 Cc1cc(C)n(n1)S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K10 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.1774 0.3372 3625703 CBKinase1_002768 CCn1c(SCC(=O)N)nnc1c2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K11 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 3625704 CBKinase1_002769 [O-][N+](=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K12 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 3625705 CBKinase1_002770 CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K13 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.8004 0.9304 1320012 CBKinase1_002771 Cc1ccc(CNC(=O)c2cccc(Cn3cc(Cl)cn3)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K14 compound treatment 0.0 0.010639 0.0332 -0.15 -0.1351 -0.4526 0.063 0.05955 0.2126 -0.1194 -0.2382 3625706 CBKinase1_002772 CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K15 mock treatment -0.125 -0.11436 -0.3571 -0.13 -0.1151 -0.3856 -0.133 -0.13645 -0.4872 -0.7101 -0.9909 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K16 mock treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.3381 -0.5016 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K17 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.071 0.06755 0.2412 0.7037 0.7215 3625707 CBKinase1_002773 COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K18 compound treatment 0.294 0.30464 0.9514 0.188 0.2029 0.6798 0.067 0.06355 0.2269 1.0727 0.9006 3625708 CBKinase1_002774 CC1=C(C(c2ccco2)n3ncnc3N1)C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K19 compound treatment -0.187 -0.17636 -0.5508 -0.133 -0.1181 -0.3957 0.077 0.07355 0.2626 -0.3948 -0.5429 3625709 CBKinase1_002775 Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1c3cccc(N)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K20 compound treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 -0.267 -0.27045 -0.9657 -1.111 -0.9353 3625710 CBKinase1_002776 Cc1ccccc1c2nc(C#N)c(NCCN3CCOCC3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K21 compound treatment 0.267 0.27764 0.867 0.227 0.2419 0.8105 0.2 0.19655 0.7018 1.3737 0.9963 3625711 CBKinase1_002777 [O-][N+](=O)c1ccc(cc1NCc2ccco2)N3CCN(CC3)S(=O)(=O)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 3625712 CBKinase1_002778 CC(C)c1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 K24 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L01 compound treatment 0.375 0.38564 1.2043 0.211 0.2259 0.7568 -0.062 -0.06545 -0.2337 0.9974 0.6919 1862959 CBKinase1_002779 [O-][N+](=O)c1ccc(OCC(=O)Nc2ccc3oc(nc3c2)c4cc(F)c(F)cc4Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L02 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.059 -0.06245 -0.223 0.0247 0.0491 3625713 CBKinase1_002780 Cc1c(NC(=O)CCCC(=O)O)cccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L03 compound treatment 0.059 0.069639 0.2175 -0.05 -0.035096 -0.1176 -0.125 -0.12845 -0.4586 -0.2071 -0.3975 3625714 CBKinase1_002781 Clc1cccc(NC(=O)C(=O)NCc2ccccn2)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L04 compound treatment 0.333 0.34364 1.0731 0.353 0.3679 1.2326 -0.059 -0.06245 -0.223 1.2025 0.729 1479695 CBKinase1_002782 CCOC(=O)c1c(NC(=O)c2cc(ccc2OC)S(=O)(=O)N3CCOCC3)sc4CCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L05 compound treatment 0.471 0.48164 1.5041 0.053 0.067904 0.2275 0.063 0.05955 0.2126 1.1225 0.7308 3625715 CBKinase1_002783 CCCC(=O)N(Cc1cc2cccc(C)c2nc1O)c3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L06 compound treatment -0.056 -0.045361 -0.1417 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.0404 0.0773 3625716 CBKinase1_002784 Cc1cccc(NC(=O)Cn2nc(c3ccc(Cl)cc3)c4ccccc4c2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L07 mock treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.118 -0.12145 -0.4336 -0.5254 -0.7842 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L08 mock treatment -0.118 -0.10736 -0.3353 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.05 -0.1176 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L09 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.4881 0.7842 3625717 CBKinase1_002785 COC(=O)c1c(C)c(sc1NC(=O)C(C)Oc2ccc(F)cc2)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L10 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.8116 -0.7653 3625718 CBKinase1_002786 Cc1ccc(O)c(CNc2nc3ccccc3n2CC=C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L11 compound treatment 0.188 0.19864 0.6203 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 0.0103 0.0135 3625719 CBKinase1_002787 COC(=O)c1ccccc1NC(=O)C(C)Oc2ccccc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L12 compound treatment 0.133 0.14364 0.4486 0.118 0.1329 0.4453 -0.187 -0.19045 -0.68 0.1235 0.133 1315657 CBKinase1_002788 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)c3ccncc3)S(=O)(=O)c4ccc(OC)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L13 compound treatment 0.375 0.38564 1.2043 0.222 0.2369 0.7937 -0.062 -0.06545 -0.2337 1.0186 0.6971 3625720 CBKinase1_002789 OC1=C(C(N(Cc2ccco2)C1=O)c3cccs3)C(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L14 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 -0.222 -0.22545 -0.805 -0.0937 -0.0928 3625721 CBKinase1_002790 CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3cc(ccc3C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L15 mock treatment -0.222 -0.21136 -0.6601 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.617 -0.7662 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L16 mock treatment -0.235 -0.22436 -0.7007 -0.211 -0.1961 -0.657 0.067 0.06355 0.2269 -0.6528 -0.6615 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L17 compound treatment -0.07 -0.059361 -0.1854 -0.176 -0.1611 -0.5397 0.067 0.06355 0.2269 -0.2876 -0.4684 1355760 CBKinase1_002791 Cc1ccnc(NC(c2ccccn2)c3ccc4ccc(C)nc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 -0.2024 -0.4622 3625722 CBKinase1_002792 Cc1ccc(cn1)C(=O)NCCCn2ccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L19 compound treatment 0.2 0.21064 0.6578 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.8974 0.9339 3625723 CBKinase1_002793 COc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L20 compound treatment 0.313 0.32364 1.0107 0.188 0.2029 0.6798 0.125 0.12155 0.434 1.2266 0.9486 3625724 CBKinase1_002794 COc1ccccc1CNC(=O)c2cccc(NC(=O)c3ccccc3)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L21 compound treatment 0.235 0.24564 0.7671 0.438 0.4529 1.5174 0.125 0.12155 0.434 1.5695 0.8944 3625725 CBKinase1_002795 Cc1cccc(C)c1OCC(=O)Nc2ccccc2C(=O)Nc3ccc(cc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L22 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.062 -0.06545 -0.2337 -0.2165 -0.7375 3625726 CBKinase1_002796 [O-][N+](=O)c1ccccc1S(=O)(=O)c2ccccc2C(=O)Nc3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L23 mock treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.3127 -0.777 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 L24 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.1664 -0.2808 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M01 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 0.1363 0.1751 3625727 CBKinase1_002797 COc1ccc(NC(=O)CSc2nnc(c3cccs3)n2c4ccc(F)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M02 compound treatment 0.105 0.11564 0.3611 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.1006 0.2507 3625728 CBKinase1_002798 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc(c3)C(F)(F)F)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M03 compound treatment 0.2 0.21064 0.6578 0.25 0.2649 0.8875 0.143 0.13955 0.4983 1.1799 0.9736 3625729 CBKinase1_002799 CN(CC(=O)Nc1ccc(NC(=O)C)cc1)S(=O)(=O)c2ccc(Br)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M04 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.7864 0.8229 3625730 CBKinase1_002800 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M05 compound treatment -0.125 -0.11436 -0.3571 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.1108 0.2092 3625731 CBKinase1_002801 CC(=O)Nc1cccc(c1)c2nnc(SCC(=O)Nc3ccc(cc3)C(=O)C)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M06 compound treatment 0.294 0.30464 0.9514 0.143 0.1579 0.529 0.125 0.12155 0.434 1.1053 0.9432 3625732 CBKinase1_002802 COc1ccc(cc1OC)S(=O)(=O)N2CCC(CC2)C(=O)Nc3ccc(NC(=O)C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625733 CBKinase1_002803 FC(F)(F)c1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M08 compound treatment 0.118 0.12864 0.4017 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.814 0.9057 1153657 CBKinase1_002804 COc1cc(C)c(cc1C)S(=O)(=O)NCCc2c(C)[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M09 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M10 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M11 compound treatment 2.625 2.6356 4.6692 1.875 1.8899 4.4772 0.44 0.43655 1.5587 6.1806 0.9288 1216323 CBKinase1_002805 CCOC(=O)C1=C(C)Nc2ncnn2C1c3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M12 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 3625734 CBKinase1_002806 Cc1cccc(OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M13 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M14 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M15 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.1873 -0.5396 3625735 CBKinase1_002807 Cn1c(SCC(=O)c2ccc(F)cc2)nnc1c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M16 compound treatment -0.034 -0.023361 -0.073 0.143 0.1579 0.529 0.154 0.15055 0.5375 0.5737 0.7571 3026563 CBKinase1_002808 Cn1cc(Cl)c(n1)C(=O)NCC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M17 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.5101 0.5949 3625736 CBKinase1_002809 CC(C)c1cccc(C(C)C)c1NC(=O)Cn2cnc3sc(C)c(C)c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M18 compound treatment 0.063 0.073639 0.23 -0.154 -0.1391 -0.466 -0.2 -0.20345 -0.7264 -0.5557 -0.6221 3625737 CBKinase1_002810 Cc1cc(ccc1NC(=O)COc2ccccc2Cl)C(=O)Nc3ccccc3C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M19 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.4556 0.7902 3625738 CBKinase1_002811 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3ccc(cc3)C(=O)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M20 compound treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 0.143 0.13955 0.4983 -0.3015 -0.3409 1861573 CBKinase1_002812 CCCn1nnnc1NC(=O)COc2ccc(Cl)c(C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M21 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.143 0.13955 0.4983 0.6973 0.9693 3625739 CBKinase1_002813 CCOC(=O)C1=C(C)Nc2ncnn2C1c3c[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M22 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 0.214 0.21055 0.7518 0.104 0.1199 3625740 CBKinase1_002814 COC(=O)c1sc2nc(nc(Nc3nc(C)cc(C)n3)c2c1C)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M23 compound treatment 0.438 0.44864 1.4011 0.25 0.2649 0.8875 0.111 0.10755 0.384 1.543 0.9064 3625741 CBKinase1_002815 [O-][N+](=O)c1ccc(cc1)C(=O)CSc2nnc(C3COc4ccccc4O3)n2c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 M24 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.6767 0.9734 3625742 CBKinase1_002816 CCn1c(SCc2nc(O)c3ccccc3n2)nnc1c4ccccc4Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N01 compound treatment 0.118 0.12864 0.4017 0.267 0.2819 0.9445 -0.125 -0.12845 -0.4586 0.5124 0.4558 3625743 CBKinase1_002817 CCC(=O)N(Cc1cc2ccccc2nc1O)c3cccc(C)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N02 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 3625744 CBKinase1_002818 Cc1cc(O)nc(SCC(=O)N2CCc3ccccc3C2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N03 compound treatment 0.188 0.19864 0.6203 0.882 0.8969 3.0049 0.067 0.06355 0.2269 2.224 0.7229 3625745 CBKinase1_002819 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(NC(=O)C)cc3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N04 compound treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.1028 -0.2245 3625746 CBKinase1_002820 FC(F)(F)Oc1ccc(cc1)N2C(=O)CC(SCC(=O)Nc3ccc(Cl)cc3)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N05 compound treatment 0.125 0.13564 0.4236 0.429 0.4439 1.4872 0.133 0.12955 0.4626 1.3703 0.849 3625747 CBKinase1_002821 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(NC(=O)C)cc3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N06 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 0.5941 0.589 1221802 CBKinase1_002822 CCc1ccccc1OCC(=O)Nc2cc(OC)ccc2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N07 compound treatment 0.467 0.47764 1.4916 0.067 0.081904 0.2744 0.133 0.12955 0.4626 1.2867 0.8115 1875354 CBKinase1_002823 COc1cccc(c1)C(=O)Nc2sc3CCCCc3c2C(=O)NCc4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N08 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5847 0.9281 1419551 CBKinase1_002824 Cc1cc(SCC(=O)N)nc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N09 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.2 -0.20345 -0.7264 -0.2418 -0.3111 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N10 mock treatment 0.188 0.19864 0.6203 0.067 0.081904 0.2744 0.267 0.26355 0.941 1.0599 0.9137 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N11 compound treatment 0.313 0.32364 1.0107 0.824 0.8389 2.8106 0.133 0.12955 0.4626 2.4733 0.8183 3625748 CBKinase1_002825 OC1=C(C(N(CC2CCCO2)C1=O)c3cccc(Oc4ccccc4)c3)C(=O)c5ccco5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N12 compound treatment 0.067 0.077639 0.2425 0.118 0.1329 0.4453 0.2 0.19655 0.7018 0.8022 0.9266 1449048 CBKinase1_002826 COc1ccc(CCNC(=O)c2c(C)onc2c3c(F)cccc3Cl)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N13 mock treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 -0.062 -0.06545 -0.2337 -0.336 -0.9881 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N14 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.155 0.6198 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N15 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.3024 -0.3627 3625749 CBKinase1_002827 CC(Oc1ccccc1F)C(=O)Nc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N16 compound treatment 0.176 0.18664 0.5829 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 0.3847 0.5916 3625750 CBKinase1_002828 Cc1cccc(C)c1NC(=O)CSc2nnnn2c3c(C)cccc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N17 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 1984149 CBKinase1_002829 CC(Oc1ccc(F)cc1)C(=O)NCCN2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N18 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.3414 0.4731 3625751 CBKinase1_002830 CCc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N19 compound treatment 0.125 0.13564 0.4236 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.2318 0.948 3625752 CBKinase1_002831 COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc2ccccc2[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N20 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.0499 0.1623 3625753 CBKinase1_002832 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2ccccc2C(=O)Nc3cccc4cccnc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N21 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 3625754 CBKinase1_002833 COc1ccc(OCCCSc2ncccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N22 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.4469 0.5917 3625755 CBKinase1_002834 COc1cc(NC(=O)COc2cc(C)c(C)cc2C)c(cc1OC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N23 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 3625756 CBKinase1_002835 COc1cc(NC(=O)COc2cc(C)cc(C)c2C)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 N24 compound treatment -0.062 -0.051361 -0.1604 0.176 0.1909 0.6396 0.313 0.30955 1.1053 0.9148 0.7108 3625757 CBKinase1_002836 [O-][N+](=O)c1ccccc1S(=O)(=O)c2ccccc2C(=O)Oc3ccc4ccccc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O01 compound treatment -0.235 -0.22436 -0.7007 -0.176 -0.1611 -0.5397 -0.125 -0.12845 -0.4586 -0.9809 -0.9846 3625758 CBKinase1_002837 COc1ccc(cc1)c2cc(=O)[nH]c(SCc3nc(O)c4ccccc4n3)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O02 compound treatment -0.056 -0.045361 -0.1417 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.5599 -0.8683 3625759 CBKinase1_002838 COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O03 compound treatment 0.188 0.19864 0.6203 0.05 0.064904 0.2174 0.0 -0.0034497 -0.0123 0.4766 0.7249 3625760 CBKinase1_002839 COc1ccc(OC)c(NC(=O)CSc2nnnn2c3ccccc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O04 compound treatment 0.471 0.48164 1.5041 0.25 0.2649 0.8875 0.467 0.46355 1.6551 2.3364 0.971 3625761 CBKinase1_002840 OC(=O)C1CC=CCC1C(=O)Nc2cccc(c2)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O05 compound treatment 0.25 0.26064 0.8139 0.357 0.3719 1.246 0.071 0.06755 0.2412 1.3286 0.8812 3625762 CBKinase1_002841 COc1ccc(cc1)C(=O)Nc2ccc(Cl)cc2C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O06 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.8086 0.9244 3625763 CBKinase1_002842 COc1ccc(cc1NC(=O)COc2ccc(C)cc2)c3nn(C)c(=O)c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O07 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.4045 0.5943 3087026 CBKinase1_002843 O=S1(=O)N=C(NCc2ccco2)c3ccccc31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O08 compound treatment 0.063 0.073639 0.23 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.4949 0.7281 3625764 CBKinase1_002844 COc1ccc(Cl)cc1NC(=O)CN(Cc2ccccc2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O09 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4126 0.8421 3625765 CBKinase1_002845 Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O10 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.133 0.12955 0.4626 1.0076 0.9624 3625766 CBKinase1_002846 COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O11 mock treatment -0.067 -0.056361 -0.176 -0.031 -0.016096 -0.0539 0.133 0.12955 0.4626 0.1343 0.2698 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O12 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.3446 -0.5048 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O13 compound treatment -0.235 -0.22436 -0.7007 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.6246 -0.7887 3625767 CBKinase1_002847 Cc1ccc(cc1)N(Cc2ccco2)C(=O)c3cccc(c3)S(=O)(=O)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O14 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5404 0.859 3625768 CBKinase1_002848 Cc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O15 compound treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.6926 -0.8223 3625769 CBKinase1_002849 CCn1c(SCC(=O)Nc2ccccc2OC)nnc1c3ccc(N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O16 compound treatment -0.235 -0.22436 -0.7007 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.6246 -0.7887 3625770 CBKinase1_002850 O=C(CNS(=O)(=O)c1ccccc1)Nc2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O17 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.267 0.26355 0.941 1.218 0.9614 3625771 CBKinase1_002851 CCn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O18 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.4138 -0.9522 3625772 CBKinase1_002852 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3nnc(N)s3)c4cccc5cccc2c45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O19 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.083 -0.08645 -0.3087 -0.0083 -0.0206 3625773 CBKinase1_002853 COc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O20 compound treatment 0.25 0.26064 0.8139 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 1.217 0.7907 3625774 CBKinase1_002854 Clc1ccc(cc1)n2ncc3c(NCCCN4CCCC4=O)ncnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O21 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.6767 0.9734 3625775 CBKinase1_002855 CC(=O)c1c(C)nc(nc1NC(=O)Cc2ccccc2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O22 compound treatment -0.125 -0.11436 -0.3571 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.0728 0.1191 3625776 CBKinase1_002856 CCn1ncc(Br)c1C(=O)Nc2ccccc2C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O23 compound treatment -0.071 -0.060361 -0.1885 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.0431 0.0694 3625777 CBKinase1_002857 COc1ccc(NC(=O)CSC2=NC(CC(=O)N2)c3ccccc3)cc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 O24 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 0.1227 0.1827 3625778 CBKinase1_002858 Cc1ccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P01 compound treatment -0.059 -0.048361 -0.151 -0.176 -0.1611 -0.5397 -0.25 -0.25345 -0.905 -0.9213 -0.8655 1862919 CBKinase1_002859 Cc1ccc(OCC(=O)Nc2ccccc2N3CCOCC3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P02 compound treatment 0.176 0.18664 0.5829 -0.176 -0.1611 -0.5397 -0.176 -0.17945 -0.6407 -0.345 -0.3381 3625779 CBKinase1_002860 CC(=O)Oc1ccc(NC(=O)COc2ccccc2)c(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P03 compound treatment 0.444 0.45464 1.4198 0.2 0.2149 0.72 -0.125 -0.12845 -0.4586 0.9706 0.5859 3625780 CBKinase1_002861 COc1ccc(cc1)N(Cc2cc3ccccc3nc2O)C(=O)c4cccc(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P04 compound treatment 0.389 0.39964 1.248 -0.211 -0.1961 -0.657 -0.067 -0.07045 -0.2515 0.196 0.1368 3625781 CBKinase1_002862 COc1ccccc1NC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P05 compound treatment 0.07 0.080639 0.2518 0.1 0.1149 0.385 -0.059 -0.06245 -0.223 0.2389 0.4674 3625782 CBKinase1_002863 COc1ccc(OC)c(NC(=O)C2C(C3OC2C=C3)C(=O)O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P06 compound treatment 0.0 0.010639 0.0332 0.611 0.6259 2.097 0.188 0.18455 0.6589 1.6103 0.7325 1983954 CBKinase1_002864 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3ccccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P07 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.059 0.05555 0.1983 0.4971 0.9314 3625783 CBKinase1_002865 Cc1ccc(cc1)S(=O)(=O)c2nc(sc2NCC3CCCO3)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P08 compound treatment 0.25 0.26064 0.8139 0.125 0.1399 0.4687 0.059 0.05555 0.1983 0.8551 0.8907 3625784 CBKinase1_002866 CC(=O)c1c(C)oc2ccc(cc12)N(C(=O)c3ccncc3)S(=O)(=O)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 3625785 CBKinase1_002867 COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P10 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 -0.067 -0.07045 -0.2515 0.5838 0.6276 1300567 CBKinase1_002868 Cc1c(NS(=O)(=O)c2cccc3nonc23)c(=O)n(c4ccccc4)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P11 mock treatment 0.235 0.24564 0.7671 0.133 0.1479 0.4955 -0.187 -0.19045 -0.68 0.3364 0.2954 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P12 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4188 0.8291 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P13 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 -0.1027 -0.1966 3625786 CBKinase1_002869 OC(=O)c1cc(NC(=O)COc2ccc(I)cc2)cc(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P14 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1463 0.3236 3625787 CBKinase1_002870 CCOC(=O)c1cc(CC)sc1N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P15 compound treatment -0.118 -0.10736 -0.3353 -0.105 -0.090096 -0.3018 0.2 0.19655 0.7018 0.0373 0.0448 3625788 CBKinase1_002871 Cc1cccc(OCC(=O)Nc2ccccc2CO)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P16 compound treatment 0.3 0.31064 0.9701 0.81 0.8249 2.7637 0.0 -0.0034497 -0.0123 2.1486 0.7336 1356062 CBKinase1_002872 CCOC(=O)c1cnc2c(cccc2c1NCc3ccco3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P17 compound treatment -0.098 -0.087361 -0.2728 -0.263 -0.2481 -0.8312 -0.062 -0.06545 -0.2337 -0.7723 -0.8529 3625789 CBKinase1_002873 Cc1cc(C)c(C)c(OCC(=O)NCc2ccccn2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P18 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1879 -0.6763 3625790 CBKinase1_002874 Cc1ccc(cc1NC(=O)CCN2C(=O)c3ccccc3C2=O)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P19 compound treatment -0.471 -0.46036 -1.4377 -0.278 -0.2631 -0.8814 -0.25 -0.25345 -0.905 -1.8614 -0.9726 3625791 CBKinase1_002875 Brc1ccc(OCC(=O)NCCN2CCOCC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P20 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 -0.0792 -0.2125 3625792 CBKinase1_002876 Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2C(=O)O)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P21 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.2278 0.2887 3625793 CBKinase1_002877 Cc1cc(C)c(C)c(OCC(=O)NCc2cccnc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P22 compound treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 0.125 0.12155 0.434 0.3141 0.5943 3625794 CBKinase1_002878 COc1ccccc1NC(=O)c2ccccc2S(=O)(=O)c3ccccc3[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P23 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.063 0.05955 0.2126 0.0412 0.1486 3625795 CBKinase1_002879 [O-][N+](=O)c1ccccc1CC(=O)Nc2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2332 P24 compound treatment -0.125 -0.11436 -0.3571 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.1792 0.2333 3625796 CBKinase1_002880 [O-][N+](=O)c1cccc(COC(=O)CN2C(=O)c3ccccc3C2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A01 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5172 0.7562 3625797 CBKinase1_002881 COc1ccc(Cl)cc1NC(=O)CCCN2C(=O)c3ccccc3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A02 compound treatment -0.187 -0.17636 -0.5508 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.8212 -0.9475 1244160 CBKinase1_002882 COc1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A03 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.241 0.6288 3625798 CBKinase1_002883 CN(C)C(=O)c1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A04 compound treatment 0.158 0.16864 0.5266 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.7487 0.9545 3625799 CBKinase1_002884 Clc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A05 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0574 0.1701 3625800 CBKinase1_002885 COc1cccc(Oc2coc3cc(OCC(=O)N)ccc3c2=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A06 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.2963 -0.5356 1863899 CBKinase1_002886 COc1cc(CNC2(CC3CC4(C)CC(C)(C3)C2)C4)cc(Br)c1OCC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A07 compound treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 0.2 0.19655 0.7018 0.8159 0.9391 3625801 CBKinase1_002887 Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc3ccc(C)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A08 compound treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.4682 -0.9688 1769035 CBKinase1_002888 COC(=O)c1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A09 compound treatment 0.267 0.27764 0.867 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.7641 0.7752 3625802 CBKinase1_002889 COc1ccc(Oc2ccc(NC(=O)CCC(=O)O)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A10 compound treatment 0.0 0.010639 0.0332 0.375 0.3899 1.3063 0.063 0.05955 0.2126 0.8961 0.6769 3625803 CBKinase1_002890 Fc1ccc(NC(=O)Cn2cnc3scc(c4ccc(F)cc4)c3c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A11 compound treatment 0.188 0.19864 0.6203 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.5095 0.751 3625804 CBKinase1_002891 CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A12 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1984017 CBKinase1_002892 Brc1cnn(Cc2ccc(o2)C(=O)Nc3sc4CCCCCCc4c3C#N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A13 mock treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.214 -0.21745 -0.7764 -0.6769 -0.7624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A14 mock treatment -0.118 -0.10736 -0.3353 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.3015 -0.7971 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A15 compound treatment 0.067 0.077639 0.2425 -0.1 -0.085096 -0.2851 0.0 -0.0034497 -0.0123 -0.0317 -0.0847 3625805 CBKinase1_002893 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(OC)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A16 compound treatment -0.056 -0.045361 -0.1417 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0773 0.2407 3625806 CBKinase1_002894 COC(=O)c1ccc(COc2nc(C)cc(C)c2C#N)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A17 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3625807 CBKinase1_002895 COc1ccc(C(Nc2cccc(C)n2)c3ccc4ccc(C)nc4c3O)c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A18 compound treatment 0.133 0.14364 0.4486 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 0.2833 0.4678 3625808 CBKinase1_002896 O=C(CSc1ccccn1)Nc2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A19 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.9032 0.9221 3625809 CBKinase1_002897 Cc1ccc(cc1S(=O)(=O)N2CCOCC2)C(=O)Nc3ccccc3C(=O)N4CCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A20 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.2046 0.5113 3625810 CBKinase1_002898 CC(C)c1ccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A21 compound treatment 0.267 0.27764 0.867 0.333 0.3479 1.1656 0.143 0.13955 0.4983 1.4612 0.9514 3625811 CBKinase1_002899 OC(=O)CCSc1nnc2[nH]c3ccccc3n12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A22 compound treatment 0.188 0.19864 0.6203 -0.467 -0.4521 -1.5147 -0.267 -0.27045 -0.9657 -1.0739 -0.5651 3625812 CBKinase1_002900 COc1ccc(NC(=O)COc2ccccc2)cc1NC(=O)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A23 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.5655 0.9585 3625813 CBKinase1_002901 Cc1sc2nc(SCC(=O)Nc3ccc(C)cc3)n(c4ccc(C)c(C)c4)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 A24 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.3161 0.565 3625814 CBKinase1_002902 Clc1ccc(NC(=O)CSc2nnc(o2)c3ccc(Br)cc3)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B01 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 -0.062 -0.06545 -0.2337 0.0011 0.0022 3625815 CBKinase1_002903 Cc1ccnc(NC(c2ccc3ccc(C)nc3c2O)c4ccccc4[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B02 compound treatment -0.059 -0.048361 -0.151 -0.176 -0.1611 -0.5397 -0.133 -0.13645 -0.4872 -0.6801 -0.9158 3625816 CBKinase1_002904 CSc1ccc(cc1)C(Nc2cc(C)ccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B03 compound treatment 0.25 0.26064 0.8139 0.267 0.2819 0.9445 -0.071 -0.07445 -0.2658 0.8617 0.676 3625817 CBKinase1_002905 CS(=O)(=O)N(CC(=O)Nc1cc(ccc1Cl)C(F)(F)F)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B04 compound treatment -0.059 -0.048361 -0.151 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.1691 -0.3688 3625818 CBKinase1_002906 COc1cc(C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45)c(O)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B05 compound treatment -0.25 -0.23936 -0.7475 0.333 0.3479 1.1656 0.067 0.06355 0.2269 0.3724 0.2654 3625819 CBKinase1_002907 CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc3cccc(Cl)c3Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B06 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.684 -0.7654 3625820 CBKinase1_002908 COc1ccc(cc1CSc2nc3cc(C)c(C)cc3[nH]2)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B07 compound treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 -0.133 -0.13645 -0.4872 -0.4565 -0.5578 3625821 CBKinase1_002909 Cc1ccc(NC(=O)CSc2nnc(c3cccs3)n2C)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B08 compound treatment 0.143 0.15364 0.4798 0.133 0.1479 0.4955 0.2 0.19655 0.7018 0.9683 0.984 3625822 CBKinase1_002910 Fc1ccccc1CSc2nnc(Cn3cnc4ccccc34)n2c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B09 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 3625823 CBKinase1_002911 CCC(Oc1ccccc1)C(=O)Nc2cc3oc4ccccc4c3cc2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B10 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 0.133 0.12955 0.4626 0.9523 0.8824 3625824 CBKinase1_002912 [O-][N+](=O)c1ccc(NC(=O)CN2CCN(CC2)c3cccc(Cl)c3)c(c1)C(=O)Nc4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B11 compound treatment 0.333 0.34364 1.0731 0.188 0.2029 0.6798 -0.067 -0.07045 -0.2515 0.8668 0.6694 3625825 CBKinase1_002913 Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc3ccccc3c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B12 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.1221 0.961 3625826 CBKinase1_002914 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B13 mock treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.3959 0.7841 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B14 mock treatment 0.176 0.18664 0.5829 0.25 0.2649 0.8875 -0.062 -0.06545 -0.2337 0.714 0.6567 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B15 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.6692 0.8947 3625827 CBKinase1_002915 Cc1ccc(NC(=O)CSc2nnc(o2)c3ccc(cc3)C(C)(C)C)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B16 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0672 0.2381 3625828 CBKinase1_002916 CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B17 compound treatment 0.059 0.069639 0.2175 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4045 0.7474 3625829 CBKinase1_002917 Clc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2c4cccc(Cl)c4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B18 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.6659 0.822 3625830 CBKinase1_002918 Oc1ccc(Cc2ccc(NC(=O)c3ccccc3F)c(O)c2)cc1NC(=O)c4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B19 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 -0.071 -0.07445 -0.2658 0.5212 0.5863 3625831 CBKinase1_002919 CC1CCCC(C)N1C(=O)c2ccccc2NC(=O)COc3ccccc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B20 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.071 0.06755 0.2412 0.429 0.8123 3625832 CBKinase1_002920 COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B21 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.333 0.32955 1.1767 1.09 0.8452 3625833 CBKinase1_002921 COc1ccccc1n2c(SCC(=O)c3ccc4CCCCc4c3)nc5ccccc5c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B22 compound treatment 0.222 0.23264 0.7265 0.2 0.2149 0.72 -0.133 -0.13645 -0.4872 0.5539 0.4889 3625834 CBKinase1_002922 Cc1c(NC(=O)c2nc[nH]n2)cccc1c3nc4cc(Cl)ccc4o3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B23 compound treatment 0.0 0.010639 0.0332 0.467 0.4819 1.6145 -0.133 -0.13645 -0.4872 0.67 0.3972 3625835 CBKinase1_002923 Cn1cc(C(c2cn(C)c3ccccc23)c4ccc(O)c(O)c4O)c5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 B24 compound treatment 0.125 0.13564 0.4236 -0.056 -0.041096 -0.1377 0.25 0.24655 0.8803 0.6733 0.6825 3625836 CBKinase1_002924 Cc1ccc(C)c(c1)N2CCN(CC(=O)Nc3ccc(cc3C(=O)Nc4ccccc4F)[N+](=O)[O-])CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C01 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625837 CBKinase1_002925 OCCSCC(=O)Nc1ccc(F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C02 compound treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.3854 0.5516 3625838 CBKinase1_002926 CCc1cccc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C03 compound treatment 0.25 0.26064 0.8139 0.053 0.067904 0.2275 0.133 0.12955 0.4626 0.8683 0.9013 3625839 CBKinase1_002927 COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2c3ccccc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C04 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.4127 0.8241 3625840 CBKinase1_002928 Fc1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C05 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 -0.067 -0.07045 -0.2515 0.38 0.4997 3625841 CBKinase1_002929 Cc1ccc2n(CC(O)CN3CCOCC3)c4C(=O)CCCc4c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C06 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.4362 0.6059 3625842 CBKinase1_002930 CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C07 compound treatment -0.118 -0.10736 -0.3353 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.1918 0.253 3625843 CBKinase1_002931 COc1ccc(NC(=O)CSc2nnc3sc4ccccc4n23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C08 compound treatment 0.188 0.19864 0.6203 -0.176 -0.1611 -0.5397 0.231 0.22755 0.8125 0.5156 0.4461 3625844 CBKinase1_002932 COc1ccc(OC)c(NC(=O)CSc2nnc(c3ccccc3)n2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C09 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.2928 0.4191 3625845 CBKinase1_002933 [O-][N+](=O)c1ccc(CSc2nnc3c4ccccc4n(CC=C)c3n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C10 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.5577 0.9553 3625846 CBKinase1_002934 O=C(Nc1ccccc1C(=O)NCC2CCCO2)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C11 mock treatment 0.143 0.15364 0.4798 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1614 0.3131 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C12 mock treatment -0.067 -0.056361 -0.176 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.0584 -0.1892 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C13 compound treatment -0.312 -0.30136 -0.9411 -0.2 -0.1851 -0.6201 -0.187 -0.19045 -0.68 -1.294 -0.983 3625847 CBKinase1_002935 CCOc1ccc(cc1)C(Nc2cccc(C)n2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C14 compound treatment 0.563 0.57364 1.7914 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 1.0645 0.5868 1294297 CBKinase1_002936 COc1cccc(NC(=O)Cn2c(=O)oc3ccccc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C15 mock treatment 0.059 0.069639 0.2175 0.037 0.051904 0.1739 0.0 -0.0034497 -0.0123 0.2188 0.7852 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C16 mock treatment -0.588 -0.57736 -1.803 0.188 0.2029 0.6798 0.067 0.06355 0.2269 -0.5175 -0.2667 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C17 compound treatment -0.049 -0.038361 -0.1198 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1753 -0.6556 3625848 CBKinase1_002937 [O-][N+](=O)c1ccccc1C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C18 compound treatment 0.294 0.30464 0.9514 0.176 0.1909 0.6396 0.313 0.30955 1.1053 1.5567 0.9775 3625849 CBKinase1_002938 Cc1nn(Cc2cccc(c2)C(=O)NCc3ccccn3)c(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C19 compound treatment -0.235 -0.22436 -0.7007 -0.312 -0.2971 -0.9954 -0.045 -0.04845 -0.173 -1.0791 -0.8777 3625850 CBKinase1_002939 Cc1cccc(NC(c2ccccc2C)c3ccc4ccc(C)nc4c3O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C20 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4099 -0.547 3625851 CBKinase1_002940 Brc1ccccc1C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4)sc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C21 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 -0.071 -0.07445 -0.2658 0.3617 0.5277 3625852 CBKinase1_002941 CCn1nccc1C(=O)Nc2nc3ccccc3n2CCN4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C22 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.7901 0.942 3625853 CBKinase1_002942 CCn1c(SCC(=O)Nc2ccccc2OC)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C23 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.7678 0.7315 3625854 CBKinase1_002943 COC(=O)c1ccc(NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 C24 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.209 -0.691 3625855 CBKinase1_002944 Clc1cc(Cl)c2oc(=O)c(cc2c1)C(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D01 compound treatment 0.125 0.13564 0.4236 0.529 0.5439 1.8222 -0.125 -0.12845 -0.4586 1.0318 0.5357 3625856 CBKinase1_002945 COc1cccc(c1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D02 compound treatment 0.375 0.38564 1.2043 -0.059 -0.044096 -0.1477 -0.294 -0.29745 -1.0621 -0.0032 -0.002 3625857 CBKinase1_002946 Cc1ccnc(NC(c2cccc(c2)[N+](=O)[O-])c3ccc4ccc(C)nc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D03 compound treatment 0.353 0.36364 1.1356 0.158 0.1729 0.5793 0.133 0.12955 0.4626 1.2572 0.927 3625858 CBKinase1_002947 CCCCN1C(=O)C(O)(CC(=O)c2ccccn2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D04 compound treatment -0.059 -0.048361 -0.151 -0.05 -0.035096 -0.1176 0.0 -0.0034497 -0.0123 -0.1622 -0.8456 3625859 CBKinase1_002948 COC(=O)c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D05 compound treatment -0.039 -0.028361 -0.0886 0.056 0.070904 0.2376 0.063 0.05955 0.2126 0.2088 0.631 3625860 CBKinase1_002949 NS(=O)(=O)c1ccc(NC(=O)CC2c3ccccc3Oc4ccccc24)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D06 compound treatment 0.118 0.12864 0.4017 0.105 0.1199 0.4017 0.25 0.24655 0.8803 0.9721 0.9278 3625861 CBKinase1_002950 CC(C)C(=O)Nc1ccccc1C(=O)OCc2cccc(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D07 compound treatment 0.118 0.12864 0.4017 0.111 0.1259 0.4218 0.188 0.18455 0.6589 0.8559 0.9732 3625862 CBKinase1_002951 Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1C3(CC4CC5CC(C4)C3)C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D08 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 -0.125 -0.12845 -0.4586 0.1237 0.157 3625863 CBKinase1_002952 OC1(CC(=O)c2ccccn2)C(=O)Nc3ccc(I)cc31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D09 compound treatment -0.118 -0.10736 -0.3353 14.105 14.12 6.9119 0.0 -0.0034497 -0.0123 3.7899 0.5477 3625864 CBKinase1_002953 CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D10 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.8915 0.9742 3625865 CBKinase1_002954 Cn1c(SCC(=O)N2c3ccccc3CCc4ccccc24)nnc1c5ccc(Cl)cc5Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D11 mock treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1382 0.322 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D12 mock treatment -0.125 -0.11436 -0.3571 -0.176 -0.1611 -0.5397 0.063 0.05955 0.2126 -0.395 -0.5799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D13 compound treatment 0.188 0.19864 0.6203 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.978 0.9868 3625866 CBKinase1_002955 Cc1ccc(OCC(=O)Nc2ccc3c(c2)oc4ccccc43)cc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D14 compound treatment -0.062 -0.051361 -0.1604 -0.187 -0.1721 -0.5766 -0.118 -0.12145 -0.4336 -0.6759 -0.9145 3625867 CBKinase1_002956 CC(C)c1ccc(NC(=O)CSc2nnc(c3ccccc3O)n2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D15 mock treatment 0.188 0.19864 0.6203 0.211 0.2259 0.7568 -0.125 -0.12845 -0.4586 0.5303 0.4907 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D16 mock treatment -0.111 -0.10036 -0.3134 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.6452 -0.9863 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D17 compound treatment 0.059 0.069639 0.2175 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.3504 0.7667 3625868 CBKinase1_002957 COc1ccccc1NC(=O)c2ccccc2NC(=O)COc3ccccc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D18 compound treatment 0.0 0.010639 0.0332 0.105 0.1199 0.4017 0.235 0.23155 0.8268 0.7284 0.792 3625869 CBKinase1_002958 Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D19 compound treatment -0.278 -0.26736 -0.8349 -0.211 -0.1961 -0.657 -0.187 -0.19045 -0.68 -1.254 -0.9941 3625870 CBKinase1_002959 Cc1ccnc(NC(c2cccc(Br)c2)c3ccc4ccc(C)nc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D20 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.6255 0.9756 3625871 CBKinase1_002960 Cc1ccc(NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D21 compound treatment 0.118 0.12864 0.4017 0.353 0.3679 1.2326 0.313 0.30955 1.1053 1.5817 0.9284 1773643 CBKinase1_002961 Cn1nc(CC(=O)Nc2ccc3c(c2)oc4ccccc43)c5ccccc5c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D22 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0267 0.0804 1505627 CBKinase1_002962 COc1ccc(cc1)c2nc(C#N)c(NCCN3CCOCC3)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D23 compound treatment 0.333 0.34364 1.0731 0.25 0.2649 0.8875 0.077 0.07355 0.2626 1.2836 0.9058 3625872 CBKinase1_002963 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 D24 compound treatment -0.375 -0.36436 -1.1379 -0.187 -0.1721 -0.5766 -0.4 -0.40345 -1.4405 -1.8215 -0.9467 3625873 CBKinase1_002964 COc1cccc(c1)c2cc(C(=O)NCc3ccco3)c4cc(C)cc(C)c4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E01 mock treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1289 0.2781 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E02 mock treatment -0.067 -0.056361 -0.176 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.5747 0.5821 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E03 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.6845 0.9773 1983966 CBKinase1_002965 COc1ccccc1NC(=O)CSC2=NC(=O)CC(N2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E04 compound treatment 0.278 0.28864 0.9014 0.154 0.1689 0.5659 0.143 0.13955 0.4983 1.1348 0.9657 3625874 CBKinase1_002966 Cc1ccc(OCC(=O)N(C2CCCCC2)c3ccccn3)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E05 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.071 0.06755 0.2412 0.4851 0.7875 3625875 CBKinase1_002967 Clc1cccc(Cl)c1NC(=O)CSc2nnc3sc4ccccc4n23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E06 compound treatment -0.062 -0.051361 -0.1604 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.5005 0.6725 3625876 CBKinase1_002968 Cn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E07 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 0.0433 0.0602 3625877 CBKinase1_002969 Cc1ccccc1NC(=O)CSCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.4821 0.6392 3625878 CBKinase1_002970 CC(=O)c1ccccc1OC(=O)CCN2C(=O)C3C(C4c5ccccc5C3c6ccccc46)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E09 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4271 0.8345 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E10 mock treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.2928 0.4191 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E11 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.5723 0.8433 3625879 CBKinase1_002971 Cc1cc(NC(=O)CSc2nnc(c3ccccc3Cl)n2C)ccc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625880 CBKinase1_002972 Cc1c(Cl)cccc1NC(=O)CN2CCN(CCO)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E13 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 -0.0773 -0.1745 3625881 CBKinase1_002973 Oc1cc(ccc1NC(=O)COc2ccc(I)cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E14 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.8057 0.9175 3625882 CBKinase1_002974 OC(=O)CCN1C(=O)c2ccc(NC(=O)c3ccco3)cc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E15 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.214 0.21055 0.7518 0.7393 0.8205 3625883 CBKinase1_002975 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccc(NC(=O)c4ccco4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E16 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.0886 0.9851 3625884 CBKinase1_002976 Brc1ccc(cc1)c2nnc(SCC(=O)Nc3cccc4ccccc34)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E17 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E18 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E19 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.0401 0.1046 3625885 CBKinase1_002977 OC(=O)C1CCCN1S(=O)(=O)c2cc(ccc2Cl)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E20 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.4382 0.6293 3625886 CBKinase1_002978 NC(=O)CSc1nnc(c2cccs2)n1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E21 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1343 0.2565 3625887 CBKinase1_002979 CC1=C(C(C(=C(N1)SCC(=O)c2ccc(C)cc2)C#N)c3ccco3)C(=O)Nc4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E22 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.8121 0.9991 3625888 CBKinase1_002980 NC(=O)c1c(NC(=O)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O)sc5CCCCc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E23 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3625889 CBKinase1_002981 COc1ccc(OC(=O)CCN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 E24 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1778 0.3775 3625890 CBKinase1_002982 CCC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc2ccc3ccccc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F01 mock treatment -0.176 -0.16536 -0.5164 -0.176 -0.1611 -0.5397 0.063 0.05955 0.2126 -0.487 -0.627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F02 mock treatment 0.118 0.12864 0.4017 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3755 0.7836 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F03 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.2 -0.20345 -0.7264 -0.7495 -0.8862 3625891 CBKinase1_002983 Cc1ccnc(NC(c2ccc3ccc(C)nc3c2O)c4cc(C)ccc4C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 3625892 CBKinase1_002984 COc1ccc(NC(=O)CSc2nc3ccccc3n2c4ccccc4)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F05 compound treatment -0.187 -0.17636 -0.5508 -0.214 -0.1991 -0.667 -0.067 -0.07045 -0.2515 -0.8483 -0.9417 3625893 CBKinase1_002985 Cc1cc(C)c2nc(cc(C(=O)NCc3ccco3)c2c1)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F06 compound treatment 0.25 0.26064 0.8139 0.2 0.2149 0.72 0.067 0.06355 0.2269 1.0166 0.9158 3625894 CBKinase1_002986 COc1ccccc1N2CCN(CC(=O)Nc3ccc(cc3C(=O)Nc4ccccc4F)[N+](=O)[O-])CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F07 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.286 0.28255 1.0089 1.1469 0.9368 3625895 CBKinase1_002987 O=C(CSc1nnc(o1)c2ccco2)N3c4ccccc4CCc5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F08 compound treatment 0.267 0.27764 0.867 0.063 0.077904 0.261 0.214 0.21055 0.7518 1.0853 0.9222 3625896 CBKinase1_002988 COc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F09 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.3091 0.8661 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F10 mock treatment 0.357 0.36764 1.1481 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.8142 0.6897 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F11 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.3476 -0.9843 3625897 CBKinase1_002989 CCc1cccc(C)c1NC(=O)CSc2nc3cc(C)cc(n4nc5ccccc5n4)c3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F12 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 3625898 CBKinase1_002990 Cc1c(Cl)cccc1NC(=O)CSc2nc(cs2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F13 compound treatment 0.188 0.19864 0.6203 -0.059 -0.044096 -0.1477 -0.101 -0.10445 -0.3729 0.0575 0.0779 3625899 CBKinase1_002991 O=C(CSc1nc(cs1)c2ccccc2)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F14 compound treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.4803 0.6015 3625900 CBKinase1_002992 Cc1cc(Cl)ccc1NC(=O)CSc2nnc(c3cccs3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F15 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.5684 0.7099 3625901 CBKinase1_002993 CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2cc(C)cc(C)c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F16 compound treatment 0.063 0.073639 0.23 -0.055 -0.040096 -0.1343 -0.133 -0.13645 -0.4872 -0.2261 -0.4072 3625902 CBKinase1_002994 COc1cc(NC(=S)NCCCO)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F17 mock treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.7065 0.849 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F18 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4421 0.8097 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F19 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.2 0.19655 0.7018 0.1951 0.2609 3625903 CBKinase1_002995 Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2c4cccc(c4)C(F)(F)F)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F20 compound treatment 0.214 0.22464 0.7015 0.188 0.2029 0.6798 0.357 0.35355 1.2624 1.5263 0.9562 3625904 CBKinase1_002996 COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F21 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.1079 0.1343 3625905 CBKinase1_002997 COc1cccc(NC(=O)c2cc(ccc2NC(=O)CN3CCc4ccccc4C3)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F22 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.3627 -0.7591 1579907 CBKinase1_002998 Cc1cc(C)n(n1)C(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F23 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.7922 0.8445 3625906 CBKinase1_002999 Cc1c(Cl)cccc1NC(=O)c2ccccc2OCC(=O)Nc3ccc4CCc5cccc3c54 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 F24 compound treatment 0.067 0.077639 0.2425 0.278 0.2929 0.9813 0.2 0.19655 0.7018 1.1117 0.9034 3625907 CBKinase1_003000 Cc1cc2c(NC(=O)C2(O)CC(=O)c3ccccn3)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G01 compound treatment 0.176 0.18664 0.5829 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.3877 0.4818 3625908 CBKinase1_003001 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G02 compound treatment 0.188 0.19864 0.6203 -0.187 -0.1721 -0.5766 -0.2 -0.20345 -0.7264 -0.3941 -0.3532 3625909 CBKinase1_003002 CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G03 mock treatment 0.056 0.066639 0.2081 -0.04 -0.025096 -0.0841 0.0 -0.0034497 -0.0123 0.0645 0.2869 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G04 mock treatment 0.235 0.24564 0.7671 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.831 0.9076 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G05 compound treatment 0.167 0.17764 0.5547 0.105 0.1199 0.4017 0.188 0.18455 0.6589 0.9327 0.9813 3625910 CBKinase1_003003 OC(=O)CCCNC(=O)c1cccnc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G06 compound treatment -0.056 -0.045361 -0.1417 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.0385 -0.1327 3625911 CBKinase1_003004 CN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G07 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.6 -0.60345 -2.1546 -1.0896 -0.503 1282664 CBKinase1_003005 Cc1ccc(c(C)c1)S(=O)(=O)N(C(=O)c2ccncc2)c3ccc(OC(=O)c4ccncc4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G08 compound treatment 0.063 0.073639 0.23 0.438 0.4529 1.5174 0.071 0.06755 0.2412 1.1481 0.739 3625912 CBKinase1_003006 COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G09 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.071 0.06755 0.2412 0.5291 0.9513 1653761 CBKinase1_003007 CCNc1nc(NC(C)(C)C)nc(n1)N(CC(=O)OC)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G10 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.313 0.30955 1.1053 0.7916 0.6629 1692921 CBKinase1_003008 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)N)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G11 compound treatment -0.214 -0.20336 -0.6351 -0.071 -0.056096 -0.1879 0.214 0.21055 0.7518 -0.0411 -0.041 3625913 CBKinase1_003009 CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CC(C)OC(C)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G12 compound treatment -0.062 -0.051361 -0.1604 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.382 0.5744 3625914 CBKinase1_003010 Cc1c(Cl)cccc1NC(=O)CSc2nnc(c3ccc(cc3)[N+](=O)[O-])n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G13 compound treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 -0.0808 -0.1261 3625915 CBKinase1_003011 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G14 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.2521 0.3792 3625916 CBKinase1_003012 CCc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccc(OC)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G15 compound treatment 0.056 0.066639 0.2081 0.05 0.064904 0.2174 0.067 0.06355 0.2269 0.3767 0.9994 3625917 CBKinase1_003013 CN(CC(=O)O)C(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G16 compound treatment -0.111 -0.10036 -0.3134 0.188 0.2029 0.6798 -0.062 -0.06545 -0.2337 0.0766 0.0977 3625918 CBKinase1_003014 COCc1cc(ccc1OC)C2SCC(=O)Nc3c2c(C)nn3c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G17 compound treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 0.2 0.19655 0.7018 0.5697 0.673 3625919 CBKinase1_003015 Oc1ccc(cc1C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G18 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 3625920 CBKinase1_003016 CCC(Sc1nnc(c2ccccc2)n1c3ccccc3)C(=O)Nc4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G19 mock treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 0.133 0.12955 0.4626 -0.1685 -0.1843 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G20 mock treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.2881 -0.5133 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G21 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.143 0.13955 0.4983 0.3279 0.5821 3625921 CBKinase1_003017 Cc1ccc(C)c(NC(=O)CSc2nnc(c3ccc(N)cc3)n2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G22 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.733 0.72955 2.6049 1.3102 0.498 3625922 CBKinase1_003018 Fc1cccc(F)c1NC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G23 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.1857 0.4737 1567416 CBKinase1_003019 COc1ccc2oc(=O)c(cc2c1)C(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 G24 compound treatment -0.235 -0.22436 -0.7007 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3828 -0.5449 3625923 CBKinase1_003020 COC(=O)c1c(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)sc4CCCc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H01 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2844 0.8966 3625924 CBKinase1_003021 Nc1nncn1C(=O)CCCOc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H02 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 0.37 0.4377 3625925 CBKinase1_003022 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2C(=O)NCCN3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H03 mock treatment -0.08 -0.069361 -0.2166 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.2117 -0.8237 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H04 mock treatment 0.125 0.13564 0.4236 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -0.4422 -0.4658 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H05 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.3016 -0.7555 3625926 CBKinase1_003023 COc1cc(NC(=O)COc2ccc(C)c(C)c2)ccc1NC(=O)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H06 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.5133 0.9497 3625927 CBKinase1_003024 OCCN1CCN(CC1)C(=O)c2ccccc2NC(=O)c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H07 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.2689 0.9007 3625928 CBKinase1_003025 Cc1cccc(NC(=O)CSc2nnc(c3cccnc3)n2c4ccccc4)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H08 compound treatment 0.059 0.069639 0.2175 0.222 0.2369 0.7937 0.188 0.18455 0.6589 0.9642 0.9146 3625929 CBKinase1_003026 COc1ccc(cc1OC)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H09 compound treatment 0.176 0.18664 0.5829 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.7163 0.938 3625930 CBKinase1_003027 CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H10 compound treatment 0.059 0.069639 0.2175 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.6408 0.8604 3625931 CBKinase1_003028 COc1ccccc1OCC(=O)Nc2cccc(c2)C(=O)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H11 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.038 0.03455 0.1234 0.3547 0.961 3625932 CBKinase1_003029 Cc1c(NC(=O)CN(c2ccc3OCCOc3c2)S(=O)(=O)C)c(=O)n(c4ccccc4)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H12 compound treatment 0.188 0.19864 0.6203 0.235 0.2499 0.8373 0.063 0.05955 0.2126 0.9643 0.9067 3625933 CBKinase1_003030 CCc1ccccc1NC(=O)CSc2nnc(c3cc4ccccc4cc3O)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H13 compound treatment 0.063 0.073639 0.23 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.7232 0.6821 3625934 CBKinase1_003031 O=C(NCCc1c[nH]c2ccccc12)NC3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H14 compound treatment 0.067 0.077639 0.2425 0.167 0.1819 0.6094 -0.118 -0.12145 -0.4336 0.2415 0.3071 3625935 CBKinase1_003032 O=S(=O)(NCc1cccnc1)c2ccc(cc2)C3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H15 compound treatment -0.125 -0.11436 -0.3571 0.105 0.1199 0.4017 0.0 -0.0034497 -0.0123 0.0186 0.0346 1121936 CBKinase1_003033 Cc1ccc(o1)C(=O)CC2(O)C(=O)Nc3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H16 compound treatment 0.316 0.32664 1.0201 0.105 0.1199 0.4017 -0.187 -0.19045 -0.68 0.4283 0.332 3625936 CBKinase1_003034 CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H17 compound treatment -0.056 -0.045361 -0.1417 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.2748 -0.7807 3625937 CBKinase1_003035 CCOc1c(O)ccc(C(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45)c1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H18 compound treatment -0.111 -0.10036 -0.3134 0.05 0.064904 0.2174 -0.062 -0.06545 -0.2337 -0.1903 -0.4255 3625938 CBKinase1_003036 Cc1cc(C)c(C)c(c1C)S(=O)(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H19 mock treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 -0.118 -0.12145 -0.4336 -0.3049 -0.6726 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H20 mock treatment -0.059 -0.048361 -0.151 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 -0.085 -0.2322 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H21 compound treatment 0.25 0.26064 0.8139 0.235 0.2499 0.8373 0.313 0.30955 1.1053 1.5914 0.9898 3625939 CBKinase1_003037 Clc1cccc(NC(=O)CSc2nc3ccc(cc3[nH]2)C(=O)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H22 compound treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.8498 0.8928 3625940 CBKinase1_003038 Cc1ccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H23 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.5344 0.9387 3625941 CBKinase1_003039 Cc1ccccc1NC(=O)COc2ccc(C)c(c2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 H24 compound treatment 0.067 0.077639 0.2425 -0.057 -0.042096 -0.141 0.0 -0.0034497 -0.0123 0.0514 0.1832 3625942 CBKinase1_003040 COc1ccc(OC)c(NC(=O)CSc2nnnn2C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I01 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.5305 -0.7833 1848008 CBKinase1_003041 COc1ccccc1NC(=O)CSC2=NCCS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I02 compound treatment -0.067 -0.056361 -0.176 0.267 0.2819 0.9445 0.071 0.06755 0.2412 0.5829 0.5885 3625943 CBKinase1_003042 Cc1nnc(SCC(=O)Nc2cccc(c2)[N+](=O)[O-])s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I03 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.8433 0.9282 3625944 CBKinase1_003043 CC1CCc2c(C1)sc3nc(SCC(=O)NCC4CCCO4)n(c5ccccc5)c(=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I04 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.235 0.9958 3625945 CBKinase1_003044 CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I05 mock treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.5479 0.78 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I06 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.0499 0.1623 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I07 compound treatment -0.187 -0.17636 -0.5508 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 -0.5717 -0.9018 3625946 CBKinase1_003045 CCOc1ccc2[nH]c(SCC(=O)Nc3c(C)cccc3C)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I08 compound treatment -0.067 -0.056361 -0.176 0.154 0.1689 0.5659 0.214 0.21055 0.7518 0.6591 0.6886 3625947 CBKinase1_003046 CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I09 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.3612 0.4669 3625948 CBKinase1_003047 CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1c3ccc(Cl)cc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I10 compound treatment 0.133 0.14364 0.4486 0.25 0.2649 0.8875 0.067 0.06355 0.2269 0.9024 0.8847 3625949 CBKinase1_003048 COc1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)c(OC)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I11 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.5929 0.8428 3625950 CBKinase1_003049 O=C(CSc1nnc2ccc3ccccc3n12)Nc4ccc5OCCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I12 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 3625951 CBKinase1_003050 Clc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCCN3CCOCC3)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I13 compound treatment 0.267 0.27764 0.867 0.214 0.2289 0.7669 0.071 0.06755 0.2412 1.0826 0.9156 3625952 CBKinase1_003051 Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)O)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I14 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 3625953 CBKinase1_003052 CCn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I15 compound treatment -0.375 -0.36436 -1.1379 -0.467 -0.4521 -1.5147 -0.429 -0.43245 -1.5441 -2.4229 -0.9914 3625954 CBKinase1_003053 CC(C)Oc1ccc(cc1)C(Nc2cc(C)ccn2)c3ccc4cccnc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I16 compound treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 0.286 0.28255 1.0089 1.1325 0.9318 3625955 CBKinase1_003054 COc1cc(NC(=O)C2CCCO2)c(cc1OC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I17 compound treatment -0.2 -0.18936 -0.5914 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.7518 -0.9265 3625956 CBKinase1_003055 Clc1ccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)c3ccccc3)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I18 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.286 0.28255 1.0089 1.0076 0.8831 3625957 CBKinase1_003056 Clc1ccc(C(=O)Nc2ccccc2C(=O)NCc3cccnc3)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I19 compound treatment 0.25 0.26064 0.8139 0.143 0.1579 0.529 0.2 0.19655 0.7018 1.1805 0.9855 3625958 CBKinase1_003057 COc1cc(OC)cc(c1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I20 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.3406 0.5998 3625959 CBKinase1_003058 COc1ccc(cc1CSc2nnc(c3ccccc3)n2c4ccccc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I21 mock treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.3959 0.7841 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I22 mock treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.5788 -0.9849 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I23 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.4103 0.7801 3625960 CBKinase1_003059 Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccccc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 I24 compound treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.4057 0.9978 3625961 CBKinase1_003060 Clc1ccc(NC(=O)CSc2nnc(c3ccncc3)n2c4ccccc4)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J01 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.6659 0.822 3625962 CBKinase1_003061 COC(=O)CN(c1ccc2OCCOc2c1)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J02 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.133 0.12955 0.4626 0.7923 0.928 3625963 CBKinase1_003062 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCc2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J03 compound treatment 0.25 0.26064 0.8139 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.8954 0.9178 3625964 CBKinase1_003063 COC(=O)c1ccccc1NC(=O)CN(c2ccc3OCCOc3c2)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J04 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.357 0.35355 1.2624 1.1318 0.8325 3625965 CBKinase1_003064 Clc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCCOc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J05 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.446 -0.7515 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J06 mock treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0641 0.2046 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J07 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 0.071 0.06755 0.2412 -0.4394 -0.5727 3625966 CBKinase1_003065 COc1cccc(NC(=O)COc2ccccc2C(=O)Nc3c(C)cccc3C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J08 compound treatment 0.071 0.081639 0.2549 0.267 0.2819 0.9445 0.071 0.06755 0.2412 0.8317 0.8255 3625967 CBKinase1_003066 CSc1cccc(NC(=O)CN(c2ccc3OCCOc3c2)S(=O)(=O)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J09 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 1711205 CBKinase1_003067 O=C(CSc1nnc[nH]1)NCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J10 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.8227 0.925 3625968 CBKinase1_003068 COCCCNC(=O)c1cc(nc2c(C)cc(C)cc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J11 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.3379 -0.979 3625969 CBKinase1_003069 COc1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2c5ccccc5)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J12 compound treatment 0.25 0.26064 0.8139 0.235 0.2499 0.8373 0.133 0.12955 0.4626 1.2204 0.9717 3625970 CBKinase1_003070 [O-][N+](=O)c1ccc(NC(=O)NCc2ccccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J13 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.518 0.9574 3625971 CBKinase1_003071 [O-][N+](=O)c1cccc(NC(=O)CSc2nc(cs2)c3ccc(Cl)cc3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J14 compound treatment 0.2 0.21064 0.6578 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.7898 0.9387 3625972 CBKinase1_003072 Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N4CCc5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J15 compound treatment 0.125 0.13564 0.4236 0.267 0.2819 0.9445 0.133 0.12955 0.4626 1.0569 0.9322 3625973 CBKinase1_003073 Brc1ccccc1NC(=O)CCn2cnc3ccccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J16 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.1383 -0.2443 3625974 CBKinase1_003074 Clc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J17 compound treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 -0.143 -0.14645 -0.5229 0.4719 0.4351 3625975 CBKinase1_003075 O=C(CSc1nc2sc3CCCCc3c2c(=O)n1C4CCCCC4)Nc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J18 compound treatment 0.059 0.069639 0.2175 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.8019 0.8056 1873464 CBKinase1_003076 COc1cc(Cl)c(C)cc1NC(=O)CSC2=C(C#N)C(CC(=O)N2)c3ccccc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3625976 CBKinase1_003077 Cc1cc(C)c(NC(=O)CSc2nc(cs2)c3ccc(F)cc3)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J20 compound treatment -0.2 -0.18936 -0.5914 0.133 0.1479 0.4955 -0.143 -0.14645 -0.5229 -0.3572 -0.3833 3625977 CBKinase1_003078 COc1ccc(C)cc1NC(=O)CNS(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J21 mock treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 0.013 0.0239 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J22 mock treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.5499 0.9296 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J23 compound treatment 0.267 0.27764 0.867 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 0.4186 0.4319 3625978 CBKinase1_003079 Clc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 J24 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 3625979 CBKinase1_003080 CC(=O)CCc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K01 compound treatment -0.125 -0.11436 -0.3571 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.3173 0.3963 3625980 CBKinase1_003081 COc1ccccc1NC(=O)CSc2nnc(C)[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K02 compound treatment 0.389 0.39964 1.248 0.263 0.2779 0.9311 -0.118 -0.12145 -0.4336 1.0077 0.6235 3625981 CBKinase1_003082 CCC(Sc1nnc(c2ccc(NC(=O)C)cc2)n1C)C(=O)Nc3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K03 compound treatment 0.059 0.069639 0.2175 -0.083 -0.068096 -0.2281 0.067 0.06355 0.2269 0.1248 0.3215 3625982 CBKinase1_003083 OCCSCC(=O)Nc1cccc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K04 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.5997 0.8493 3625983 CBKinase1_003084 CC(=O)Nc1ccc(cc1)c2nnc(SCC(=O)n3c4CCCCc4c5ccccc35)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K05 compound treatment 0.25 0.26064 0.8139 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.9462 0.8103 3625984 CBKinase1_003085 CC(=O)Nc1ccc(NC(=O)CSc2nncn2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K06 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.4881 0.7842 3625985 CBKinase1_003086 Cc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K07 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.042 -0.1049 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K08 mock treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 -0.125 -0.12845 -0.4586 0.2242 0.297 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K09 compound treatment -0.059 -0.048361 -0.151 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.706 -0.8627 1983959 CBKinase1_003087 Cc1cccc(C)c1OCc2nnc3c4cnn(c5ccccc5)c4ncn23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K10 compound treatment -0.25 -0.23936 -0.7475 -0.187 -0.1721 -0.5766 -0.467 -0.47045 -1.6798 -1.7343 -0.9 3625986 CBKinase1_003088 Cn1c(SCC(=O)c2ccc-3c(Cc4ccccc43)c2)nnc1c5cccc(N)c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K11 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.7009 0.8327 3625987 CBKinase1_003089 O=C(CSc1nc2scc(c3ccco3)c2c(=O)n1c4ccccc4)N5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K12 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.405 0.8298 3625988 CBKinase1_003090 Cc1nnc(SCC(=O)Nc2cccc(C)c2C)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 3625989 CBKinase1_003091 Cc1ccccc1OCC(=O)Nc2ccc(cc2O)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K14 compound treatment -0.294 -0.28336 -0.8849 0.5 0.5149 1.7251 0.059 0.05555 0.1983 0.5996 0.3077 1800668 CBKinase1_003092 CCC(Sc1nnc(C)s1)C(=O)Nc2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K15 mock treatment 0.118 0.12864 0.4017 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 0.0049 0.0064 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K16 mock treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.188 0.18455 0.6589 0.3201 0.475 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K17 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.6332 0.9613 3625990 CBKinase1_003093 OC(=O)c1cc(Cl)ccc1NC(=O)COc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K18 compound treatment 0.278 0.28864 0.9014 0.056 0.070904 0.2376 0.188 0.18455 0.6589 1.038 0.9093 3625991 CBKinase1_003094 COc1ccccc1OCC(=O)Nc2ccc(cc2)c3nc4cc(C)ccc4[nH]3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K19 compound treatment 0.118 0.12864 0.4017 -0.111 -0.096096 -0.3219 0.059 0.05555 0.1983 0.1606 0.2911 3625992 CBKinase1_003095 [O-][N+](=O)c1ccc(cc1NCc2cccnc2)N3CCN(CC3)C(=O)c4ccccc4Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K20 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.7388 0.8235 3625993 CBKinase1_003096 Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K21 compound treatment 0.176 0.18664 0.5829 0.375 0.3899 1.3063 0.133 0.12955 0.4626 1.3578 0.9032 3026207 CBKinase1_003097 COc1ccc(NC(=O)CC2SC(=NC2=O)Nc3ccc(OC)cc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.062 -0.06545 -0.2337 0.0427 0.1179 3625994 CBKinase1_003098 Ic1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K23 mock treatment -0.071 -0.060361 -0.1885 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.0671 0.1282 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 K24 mock treatment -0.062 -0.051361 -0.1604 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.1792 -0.8463 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L01 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 0.176 0.17255 0.6161 0.0768 0.1072 3625995 CBKinase1_003099 Cc1ccnc(NC(c2ccc(cc2)[N+](=O)[O-])c3ccc4ccc(C)nc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L02 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 3625996 CBKinase1_003100 CCOc1ccc(NC(=O)C(C)Sc2nnc(C)n2c3ccccc3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L03 compound treatment -0.059 -0.048361 -0.151 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 -0.2958 -0.9663 3625997 CBKinase1_003101 CC(Oc1cccc(Cl)c1)c2nc(no2)c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L04 compound treatment -0.176 -0.16536 -0.5164 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.3847 -0.7197 3625998 CBKinase1_003102 COc1ccc(cc1OC)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L05 compound treatment 0.111 0.12164 0.3799 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.6939 0.9265 3625999 CBKinase1_003103 COc1cccc(NC(=O)c2cc(ccc2NC(=O)CN3CCCCCC3)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L06 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.1132 0.2523 1221372 CBKinase1_003104 Cc1ccnc(NC(c2ccsc2)c3ccc4ccc(C)nc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L07 mock treatment 0.056 0.066639 0.2081 0.211 0.2259 0.7568 0.176 0.17255 0.6161 0.9128 0.9148 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L08 mock treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.5133 0.9497 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L09 compound treatment 0.188 0.19864 0.6203 0.111 0.1259 0.4218 -0.059 -0.06245 -0.223 0.4729 0.6043 3626000 CBKinase1_003105 OC1(CC(=O)c2ccccc2)C(=O)Nc3ccc(cc31)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L10 compound treatment 0.118 0.12864 0.4017 0.188 0.2029 0.6798 0.125 0.12155 0.434 0.875 0.9711 3626001 CBKinase1_003106 CS(=O)(=O)N(CC(=O)Nc1ccccc1c2ccccc2)c3ccc4OCCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L11 compound treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.1872 0.2988 1453641 CBKinase1_003107 CN(C)c1ccc(cc1)C(Nc2cc(C)ccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L12 compound treatment 0.0 0.010639 0.0332 -0.075 -0.060096 -0.2013 0.25 0.24655 0.8803 0.4112 0.455 3626002 CBKinase1_003108 OC1(CC(=O)c2ccccn2)C(=O)Nc3ccc(Cl)cc31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L13 compound treatment 0.176 0.18664 0.5829 0.118 0.1329 0.4453 0.059 0.05555 0.1983 0.7081 0.9319 3626003 CBKinase1_003109 CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L14 compound treatment -0.187 -0.17636 -0.5508 -0.059 -0.044096 -0.1477 -0.056 -0.05945 -0.2123 -0.5258 -0.8642 3626004 CBKinase1_003110 COc1ccc(cc1OC)C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L15 mock treatment 0.211 0.22164 0.6922 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 0.8295 0.8087 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L16 mock treatment 0.063 0.073639 0.23 -0.222 -0.2071 -0.6938 -0.062 -0.06545 -0.2337 -0.4027 -0.5248 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L17 compound treatment 0.105 0.11564 0.3611 0.053 0.067904 0.2275 0.176 0.17255 0.6161 0.6955 0.928 3626005 CBKinase1_003111 Cn1c(SCC(=O)c2ccc(F)cc2)nnc1c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L18 compound treatment -0.059 -0.048361 -0.151 0.167 0.1819 0.6094 -0.059 -0.06245 -0.223 0.1359 0.204 1159095 CBKinase1_003112 COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc2ccc(Br)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L19 compound treatment -0.111 -0.10036 -0.3134 0.105 0.1199 0.4017 0.118 0.11455 0.409 0.2871 0.4394 3626006 CBKinase1_003113 Cc1occc1c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 -0.0807 -0.3496 3626007 CBKinase1_003114 COc1ccc(cc1NC(=O)COc2cccc(C)c2)c3nn(C)c(=O)c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L21 compound treatment 0.176 0.18664 0.5829 0.235 0.2499 0.8373 0.188 0.18455 0.6589 1.2003 0.9884 3626008 CBKinase1_003115 COc1ccc(CCNC(=O)Nc2ccc(cc2)[N+](=O)[O-])cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L22 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 -0.312 -0.31545 -1.1263 -1.0433 -0.8517 3118544 CBKinase1_003116 C(Cn1c2ccccc2c3nc4ccccc4nc13)N5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L23 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 0.3085 0.4548 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 L24 mock treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.1687 -0.3825 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M01 compound treatment 0.267 0.27764 0.867 0.286 0.3009 1.0081 0.067 0.06355 0.2269 1.2136 0.8997 3626009 CBKinase1_003117 CCC(CCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M02 compound treatment -0.043 -0.032361 -0.1011 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.5348 0.7288 3626010 CBKinase1_003118 CS(=O)(=O)N(CC(=O)Nc1ccc2OCCOc2c1)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M03 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 0.267 0.26355 0.941 1.5744 0.971 3626011 CBKinase1_003119 [O-][N+](=O)c1ccc(NC(=O)CSc2nnc(o2)c3ccc(Cl)cc3Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M04 compound treatment -0.125 -0.11436 -0.3571 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.1108 0.2092 3626012 CBKinase1_003120 CCc1cccc(OCC(=O)Nc2sc3CCCCc3c2C(=O)N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M05 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.5305 -0.7833 1751325 CBKinase1_003121 CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M06 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.3431 0.5647 3626013 CBKinase1_003122 Cc1ccc(OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M07 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.067 0.06355 0.2269 0.7138 0.8541 3626014 CBKinase1_003123 Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)COc3ccc(C)cc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M08 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.0616 -0.1287 3626015 CBKinase1_003124 Cc1nn(Cc2cccc(c2)C(=O)Nc3ccccc3F)c(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M09 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.3559 -0.9791 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M10 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M11 compound treatment 0.067 0.077639 0.2425 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.2047 -0.4166 3626016 CBKinase1_003125 Clc1ccccc1OCC(=O)Nc2ccccc2C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M12 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.3213 0.3532 3626017 CBKinase1_003126 O=C(Oc1ccc(cc1)c2ccccc2)C(Cc3ccccc3)N4C(=O)C5C6CCC(C6)C5C4=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M13 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M15 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 3626018 CBKinase1_003127 CCOc1cc(ccc1O)C(Nc2cccc(C)n2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M16 compound treatment 0.25 0.26064 0.8139 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.4952 0.9927 3626019 CBKinase1_003128 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)CN4CCN(CC4)C(=O)C5CCCO5)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M17 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 3626020 CBKinase1_003129 Oc1cc(ccc1NC(=O)COc2ccccc2Cl)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M18 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5567 0.9622 1863690 CBKinase1_003130 COc1cc(CNC2(CC3CC4CC(C3)C2)C4)ccc1OCC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M19 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.7128 0.977 3626021 CBKinase1_003131 CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3626022 CBKinase1_003132 Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1c3ccc(cc3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M21 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.106 -0.2715 3626023 CBKinase1_003133 CCn1c(SCc2nc(O)c3ccccc3n2)nnc1c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M22 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4222 0.9961 3626024 CBKinase1_003134 Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c3cc(ccc3C)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M23 compound treatment 0.125 0.13564 0.4236 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.5893 0.7939 3626025 CBKinase1_003135 COc1ccc(NC(=O)CSc2nnc(c3ccc(Br)cc3)n2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 M24 compound treatment 0.133 0.14364 0.4486 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.6388 0.958 3626026 CBKinase1_003136 O=C(Nc1ccccc1C(=O)NCCN2CCOCC2)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N01 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 3626027 CBKinase1_003137 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)NCc3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1617630 CBKinase1_003138 COc1cccc(c1)C(Nc2cc(C)ccn2)c3ccc4ccc(C)nc4c3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N03 compound treatment 0.313 0.32364 1.0107 0.214 0.2289 0.7669 0.333 0.32955 1.1767 1.7056 0.9857 3626028 CBKinase1_003139 Cc1sc2nc(SCC(=O)Nc3cccc(C)c3C)n(C)c(=O)c2c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N04 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.0431 0.0787 3626029 CBKinase1_003140 COc1cc(NC(=O)COc2ccc(cc2)[N+](=O)[O-])ccc1NC(=O)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N05 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1282 0.2588 3626030 CBKinase1_003141 Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NC3CCCCC3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N06 compound treatment 0.188 0.19864 0.6203 0.2 0.2149 0.72 0.214 0.21055 0.7518 1.2079 0.9968 3626031 CBKinase1_003142 Cc1ccc(NC(=O)CSc2nnc(c3cccc4ccccc34)n2c5ccccc5)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N07 compound treatment 0.133 0.14364 0.4486 0.333 0.3479 1.1656 0.071 0.06755 0.2412 1.0712 0.8421 3626032 CBKinase1_003143 [O-][N+](=O)c1ccc(NC(=O)CN2CCN(CC2)C3CCCC3)c(c1)C(=O)Nc4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N08 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.077 0.07355 0.2626 0.4414 0.82 1754965 CBKinase1_003144 CCn1c(SCC(=O)Nc2ccccc2C)nc3ccccc3c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N09 mock treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.0579 0.1171 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N10 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5404 0.859 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N11 compound treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.6519 0.7168 3626033 CBKinase1_003145 Cc1ccc(NC(=O)CCCOc2ccccc2)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N12 compound treatment 0.133 0.14364 0.4486 0.563 0.5779 1.9361 0.0 -0.0034497 -0.0123 1.3697 0.6892 3626034 CBKinase1_003146 COc1cc2c(cc1NC(=O)C(C)Oc3cccc(Cl)c3)oc4ccccc42 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N13 mock treatment 0.063 0.073639 0.23 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.4814 -0.6101 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N15 compound treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.373 -0.5585 1593484 CBKinase1_003147 Cc1ccnc(NC(c2cccc(F)c2)c3ccc4ccc(C)nc4c3O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N16 compound treatment 0.063 0.073639 0.23 -0.167 -0.1521 -0.5096 0.067 0.06355 0.2269 -0.0304 -0.0504 3626035 CBKinase1_003148 CCC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N17 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.5799 -0.9838 3626036 CBKinase1_003149 CS(=O)(=O)N(CC(=O)Nc1cccnc1)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N18 compound treatment 0.188 0.19864 0.6203 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.007 -0.008 3626037 CBKinase1_003150 CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3cccc4cccnc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N19 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5567 0.9622 3626038 CBKinase1_003151 COC(=O)c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N20 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.6775 0.9003 3626039 CBKinase1_003152 COCCNc1ncnc2n(ncc12)c3cccc(C)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N21 compound treatment 0.188 0.19864 0.6203 0.059 0.073904 0.2476 0.2 0.19655 0.7018 0.9063 0.9354 3626040 CBKinase1_003153 CCc1ccccc1NC(=O)CSc2nnc(c3cccc(OC)c3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N22 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 -0.2078 -0.3144 1876327 CBKinase1_003154 Cc1cccc(c1)n2c(N)cc(=O)nc2SCC(=O)Nc3ccccc3C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N23 compound treatment -0.2 -0.18936 -0.5914 -0.062 -0.047096 -0.1578 -0.133 -0.13645 -0.4872 -0.7138 -0.9125 3626041 CBKinase1_003155 CCOc1ccc(NC(=O)C(C)Sc2nc3ccc(F)cc3[nH]2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 N24 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.3208 -0.5554 3626042 CBKinase1_003156 COC(=O)c1ccccc1NC(=O)CSc2nnc([nH]2)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O01 compound treatment -0.056 -0.045361 -0.1417 -0.19 -0.1751 -0.5866 -0.118 -0.12145 -0.4336 -0.6708 -0.9027 3118511 CBKinase1_003157 CCNc1nc(OCCO)nc(n1)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O02 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 0.4593 0.3562 3626043 CBKinase1_003158 OC(CNC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O03 compound treatment 0.118 0.12864 0.4017 -0.316 -0.3011 -1.0088 0.353 0.34955 1.2481 0.3701 0.2237 3626044 CBKinase1_003159 Cc1cc2ccccc2n3c(SCC(=O)N)nnc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O04 compound treatment 0.118 0.12864 0.4017 0.167 0.1819 0.6094 -0.059 -0.06245 -0.223 0.4551 0.5962 3626045 CBKinase1_003160 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O05 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.1413 0.2804 1451779 CBKinase1_003161 Brc1ccc(cc1)C(=O)CSc2nc3ccccc3c(=O)n2CC4CCCO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O06 compound treatment 0.16 0.17064 0.5329 -0.167 -0.1521 -0.5096 0.125 0.12155 0.434 0.264 0.3086 3626046 CBKinase1_003162 Cc1cccc(C)c1OCC(=O)Nc2ccc(O)cc2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O07 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.053 0.04955 0.1769 0.2565 0.9009 3626047 CBKinase1_003163 O=C(CCN1C(=O)C2C(C3C=CC2C4CC43)C1=O)Oc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O08 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.188 0.18455 0.6589 0.7631 0.9255 1254107 CBKinase1_003164 COc1cccc(C2CC(=O)NC(=C2C#N)SCC(=O)Nc3ccccc3Cl)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O09 compound treatment 0.625 0.63564 1.985 0.25 0.2649 0.8875 0.188 0.18455 0.6589 2.0389 0.8974 3024129 CBKinase1_003165 CC(CC(=O)O)CC(=O)Nc1cccc(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O10 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3963 0.7588 3626048 CBKinase1_003166 [O-][N+](=O)c1ccc(cc1)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O11 mock treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1454 0.3335 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O12 mock treatment -0.059 -0.048361 -0.151 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.2926 0.5671 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O13 compound treatment -0.118 -0.10736 -0.3353 -0.522 -0.5071 -1.6989 -0.294 -0.29745 -1.0621 -1.7876 -0.88 3626049 CBKinase1_003167 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2ccccc2C(=O)NCC3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O14 compound treatment 0.059 0.069639 0.2175 -0.118 -0.1031 -0.3454 -0.187 -0.19045 -0.68 -0.4665 -0.5881 3025407 CBKinase1_003168 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NCCCn2ccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O15 compound treatment -0.059 -0.048361 -0.151 0.238 0.2529 0.8473 0.125 0.12155 0.434 0.6526 0.677 3626050 CBKinase1_003169 [O-][N+](=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc34)cc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O16 compound treatment 0.0 0.010639 0.0332 -0.211 -0.1961 -0.657 -0.312 -0.31545 -1.1263 -1.0104 -0.7746 3626051 CBKinase1_003170 CC(C)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O17 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.25 0.24655 0.8803 0.564 0.6085 3626053 CBKinase1_003171 [O-][N+](=O)c1ccccc1S(=O)(=O)c2ccccc2C(=O)Nc3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O18 compound treatment 0.118 0.12864 0.4017 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.7495 0.9282 3626054 CBKinase1_003172 CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)nn1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O19 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.6538 0.833 3626055 CBKinase1_003173 CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1c3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O20 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.188 0.18455 0.6589 0.7838 0.9323 3211468 CBKinase1_003174 OC(=O)C1CCCCC1C(=O)Nc2ccc(cc2)C(=O)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O21 compound treatment -0.687 -0.67636 -2.1122 -0.588 -0.5731 -1.92 -0.333 -0.33645 -1.2013 -3.0216 -0.9757 3626056 CBKinase1_003175 Clc1ccc(COc2ccccc2CNc3nnc[nH]3)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O22 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.5344 0.9387 3626057 CBKinase1_003176 CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O23 compound treatment -0.238 -0.22736 -0.71 -0.111 -0.096096 -0.3219 0.133 0.12955 0.4626 -0.3287 -0.3627 3626058 CBKinase1_003177 CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1c3ccc(N)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 O24 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.3639 0.5961 3626059 CBKinase1_003178 CS(=O)(=O)N(CC(=O)Nc1cccc(c1)C(F)(F)F)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P01 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.6704 -0.9915 3626060 CBKinase1_003179 Clc1ccccc1c2nnc(SCC(=O)NC3CCCCC3)[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P02 compound treatment 0.188 0.19864 0.6203 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.8344 0.8007 3626061 CBKinase1_003180 COc1ccc(cc1)S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P03 compound treatment -0.125 -0.11436 -0.3571 -0.353 -0.3381 -1.1327 -0.118 -0.12145 -0.4336 -1.1105 -0.8783 1599355 CBKinase1_003181 O=C(Cn1cnc2ccccc2c1=O)Nc3ccc(Oc4ccccc4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P04 compound treatment 0.056 0.066639 0.2081 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.2245 -0.4724 3626062 CBKinase1_003182 Cc1ccc(cc1S(=O)(=O)NCCOc2ccccc2Cl)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P05 compound treatment -0.105 -0.094361 -0.2947 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.2509 -0.7808 3626063 CBKinase1_003183 COc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P06 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 -0.059 -0.06245 -0.223 0.0276 0.0843 3626064 CBKinase1_003184 COC(=O)c1ccccc1NC(=O)COc2c(Cl)cc(Cl)c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P07 compound treatment -0.05 -0.039361 -0.1229 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.3376 0.4622 3626065 CBKinase1_003185 Cc1cccc(NC(=O)CSc2nnc(c3ccccc3)n2C4CCCCC4)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P08 compound treatment -0.118 -0.10736 -0.3353 0.167 0.1819 0.6094 -0.118 -0.12145 -0.4336 -0.0921 -0.1123 3626066 CBKinase1_003186 Cc1cccc(NC(=O)CSc2nnc(c3cccc(Br)c3)n2c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P09 compound treatment 0.0 0.010639 0.0332 0.294 0.3089 1.0349 0.25 0.24655 0.8803 1.1249 0.8277 1120539 CBKinase1_003187 Clc1ccccc1NC(=O)NCc2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P10 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.2382 -0.3328 3626067 CBKinase1_003188 [O-][N+](=O)c1cccc(COc2ccc(cc2)c3cnc4ccccc4n3)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P11 mock treatment -0.187 -0.17636 -0.5508 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.0674 0.077 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P12 mock treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 -0.118 -0.12145 -0.4336 0.1395 0.2105 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P13 compound treatment 0.313 0.32364 1.0107 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.8199 0.7486 3626068 CBKinase1_003189 CS(=O)(=O)N(CC(=O)NC1CCCC1)c2ccc3OCCOc3c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P14 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.176 -0.17945 -0.6407 -0.0965 -0.1254 3626069 CBKinase1_003190 CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P15 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.4362 0.6059 3626070 CBKinase1_003191 CCn1nc(C)c(NC(=O)CSc2nnc(c3ccco3)n2C)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P16 compound treatment 0.167 0.17764 0.5547 0.294 0.3089 1.0349 0.125 0.12155 0.434 1.1684 0.9333 3626071 CBKinase1_003192 Cn1c(SCC(=O)Nc2ccccc2F)nnc1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P17 compound treatment -0.105 -0.094361 -0.2947 0.105 0.1199 0.4017 0.25 0.24655 0.8803 0.57 0.5636 3626072 CBKinase1_003193 COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3n2C4CCCCC4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P18 compound treatment -0.111 -0.10036 -0.3134 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.4823 -0.806 3626073 CBKinase1_003194 CN(CC(=O)Nc1cccc(c1)[N+](=O)[O-])S(=O)(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.5563 0.6304 3626074 CBKinase1_003195 Cc1nnc(SCC(=O)NC2CC2)n1c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P20 compound treatment -0.222 -0.21136 -0.6601 0.0 0.014904 0.0499 0.176 0.17255 0.6161 0.0034 0.0038 3626075 CBKinase1_003196 Clc1ccc(NC(=O)c2ccco2)c(c1)C(=O)NCc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P21 compound treatment -0.059 -0.048361 -0.151 0.118 0.1329 0.4453 0.118 0.11455 0.409 0.406 0.6515 3626076 CBKinase1_003197 CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P22 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.5054 0.9373 3626077 CBKinase1_003198 [O-][N+](=O)c1cccc(NC(=O)COc2ccc3cc(Br)ccc3c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P23 compound treatment -0.187 -0.17636 -0.5508 0.25 0.2649 0.8875 0.188 0.18455 0.6589 0.5749 0.4655 3626078 CBKinase1_003199 Cc1ccc(o1)C(=O)CC2(O)C(=O)Nc3c2cc(C)cc3Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2333 P24 compound treatment 0.0 0.010639 0.0332 0.235 0.2499 0.8373 0.235 0.23155 0.8268 0.9799 0.8325 3626079 CBKinase1_003200 CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc3cccc(C)c3C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A01 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 -0.231 -0.23445 -0.8371 -0.3073 -0.3506 3623416 BCB05_000001 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A02 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 3623418 BCB05_000002 COc1ccc(cc1)c2nc3c(=O)[nH]c4ccccc4c3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A03 compound treatment 0.2 0.21064 0.6578 0.308 0.3229 1.0818 0.0 -0.0034497 -0.0123 0.9973 0.7876 3623419 BCB05_000003 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A04 compound treatment 1.231 1.2416 3.492 1.083 1.0979 3.5376 0.417 0.41355 1.4766 4.911 0.9471 3623421 BCB05_000004 COc1ccc(cc1)c2nc3c(=O)n(Cc4ccccc4)c5ccccc5c3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A05 compound treatment -0.308 -0.29736 -0.9286 -0.357 -0.3421 -1.1461 -0.154 -0.15745 -0.5622 -1.5224 -0.9644 3623422 BCB05_000005 CCCCCCC(=C)/C=C/C(O)CCCCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A06 compound treatment -0.143 -0.13236 -0.4134 -0.412 -0.3971 -1.3304 -0.214 -0.21745 -0.7764 -1.455 -0.9123 3623424 BCB05_000006 COc1ccc(cc1)c2nc3c(=O)n(C)c4ccccc4c3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A07 compound treatment 0.267 0.27764 0.867 0.143 0.1579 0.529 0.143 0.13955 0.4983 1.0937 0.9667 3623425 BCB05_000007 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A08 compound treatment 0.286 0.29664 0.9264 0.583 0.5979 2.0032 0.385 0.38155 1.3623 2.4779 0.9554 3623427 BCB05_000008 CCCCCn1c(=O)c2nc(oc2c3ccccc13)c4ccc(OC)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A09 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.143 0.13955 0.4983 0.6336 0.8395 3623428 BCB05_000009 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A10 compound treatment -0.071 -0.060361 -0.1885 -0.077 -0.062096 -0.208 0.154 0.15055 0.5375 0.0814 0.1342 3623430 BCB05_000010 CCCCCCCCCn1c(=O)c2nc(oc2c3ccccc13)c4ccc(OC)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A11 compound treatment 0.2 0.21064 0.6578 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.491 0.4614 3623431 BCB05_000011 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A12 compound treatment 0.467 0.47764 1.4916 0.294 0.3089 1.0349 0.063 0.05955 0.2126 1.5815 0.8652 3623433 BCB05_000012 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5SCc6ccccc6C(=O)N45)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A13 mock treatment -0.214 -0.20336 -0.6351 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.7861 -0.7827 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A14 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.4639 0.7965 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A15 compound treatment 0.2 0.21064 0.6578 0.429 0.4439 1.4872 0.214 0.21055 0.7518 1.6725 0.9335 3623435 BCB05_000013 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A16 compound treatment 0.643 0.65364 2.0412 0.417 0.4319 1.447 0.385 0.38155 1.3623 2.8005 0.983 3623436 BCB05_000014 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C5Sc6ccc(cc6C(=O)N45)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A17 compound treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.0886 0.9851 3623438 BCB05_000015 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3623440 BCB05_000016 C[C@@]1(Oc2ccccc2[C@@H]3[C@H]1CO)N(CC=C)C(=S)N3C(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A19 compound treatment 0.2 0.21064 0.6578 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.6968 0.9105 3623442 BCB05_000017 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A20 compound treatment 0.121 0.13164 0.4111 0.154 0.1689 0.5659 0.462 0.45855 1.6373 1.5093 0.8477 3623443 BCB05_000018 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=S)N2C)[C@@H]4CO)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A21 compound treatment 0.214 0.22464 0.7015 0.214 0.2289 0.7669 0.267 0.26355 0.941 1.3911 0.9922 3623445 BCB05_000019 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A22 compound treatment 0.357 0.36764 1.1481 0.667 0.6819 2.2846 0.214 0.21055 0.7518 2.4159 0.9065 3623447 BCB05_000020 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=O)N2C)[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A23 compound treatment 0.2 0.21064 0.6578 0.313 0.3279 1.0986 0.125 0.12155 0.434 1.2646 0.9354 3623449 BCB05_000021 CCCCCCC1=C[C@@H]2[C@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 A24 compound treatment -0.625 -0.61436 -1.9186 -0.667 -0.6521 -2.1847 -0.471 -0.47445 -1.694 -3.3471 -0.9947 3623450 BCB05_000022 COc1ccc(COC[C@]2(NC(=S)N([C@H]3[C@H]2CO[Si](C)(C)C(C)(C)C)C(=O)c4ccccc4)Oc5ccccc35)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B01 compound treatment 0.563 0.57364 1.7914 0.571 0.5859 1.963 0.267 0.26355 0.941 2.7109 0.9616 3623452 BCB05_000023 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCN(CC3)C(=O)OCC)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B02 compound treatment -0.067 -0.056361 -0.176 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.3778 -0.7582 3623454 BCB05_000024 CCN(CC)/[N+](=N/O[C@H]1C[C@@H](O)[C@H](O)C(CO)O1)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B03 compound treatment 0.125 0.13564 0.4236 0.857 0.8719 2.9211 0.4 0.39655 1.4159 2.7485 0.8396 3623456 BCB05_000025 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2cc(F)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B04 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.1609 0.3555 3623458 BCB05_000026 CCN(CC)/[N+](=N/O[C@H]1OC(CO)[C@@H](O)[C@H](O)[C@@H]1O)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B05 compound treatment 0.267 0.27764 0.867 0.357 0.3719 1.246 0.071 0.06755 0.2412 1.3592 0.8843 3623460 BCB05_000027 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccnc(Cl)n2)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B06 compound treatment 0.867 0.87764 2.7408 0.5 0.5149 1.7251 0.6 0.59655 2.13 3.8081 0.9824 3623462 BCB05_000028 CN(C)S(=O)(=O)O/N=[N+](\[O-])/N1CCC[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B07 compound treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.5117 -0.7656 3623464 BCB05_000029 CCN(CC)/[N+](=N/Oc1ccc(cc1C(F)(F)F)[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B08 compound treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 0.0234 0.0392 3623466 BCB05_000030 COCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCOC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B09 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.1143 -0.2857 3623468 BCB05_000031 CCN(CC)/[N+](=N/Oc1ccc(cc1)[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B10 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.214 0.21055 0.7518 0.896 0.8339 3623470 BCB05_000032 CCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0236 0.0668 3623472 BCB05_000033 CCN(CC)/[N+](=N/Oc1ccc(cn1)[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B12 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.6375 0.8403 3623474 BCB05_000034 CCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B13 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 0.0433 0.0602 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B14 mock treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.2613 -0.4665 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B15 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.8082 0.9349 3623476 BCB05_000035 CN(C)/[N+](=N/Oc1cc(N(C)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B16 compound treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.3546 -0.977 3623478 BCB05_000036 CN(C)S(=O)(=O)O/N=[N+](\[O-])/N1CCC[C@H]1C(=O)ON2C(=O)CCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B17 compound treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.067 0.06355 0.2269 0.8696 0.6864 3623480 BCB05_000037 COc1ccc(cc1)N(C)c2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B18 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.473 0.8207 3623482 BCB05_000038 CC(=O)OCO/N=[N+](\[O-])/N1CCC[C@H]1C(=O)OCOC(=O)c2ccccc2OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B19 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.8703 0.7874 3623480 BCB05_000039 COc1ccc(cc1)N(C)c2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B20 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.307 0.8901 3623484 BCB05_000040 [O-]/[N+](=N\OC=C)/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B21 compound treatment 0.071 0.081639 0.2549 0.267 0.2819 0.9445 0.143 0.13955 0.4983 0.9802 0.8928 3623486 BCB05_000041 CCN(CC)/[N+](=N/Oc1cc(O\N=[N+](/[O-])\N(CC)CC)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B22 compound treatment 0.267 0.27764 0.867 0.143 0.1579 0.529 0.143 0.13955 0.4983 1.0937 0.9667 3623488 BCB05_000042 [O-][N+](=O)c1ccc(OC(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B23 compound treatment -0.067 -0.056361 -0.176 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.307 0.4141 3623490 BCB05_000043 CCN(CC)/[N+](=N/Oc1ccccc1[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 B24 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.3221 0.4751 1073729 BCB05_000044 O=C1Cc2cc3OCOc3cc2C=C4CCCN41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C01 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.7946 0.9389 3623428 BCB05_000045 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C02 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.313 0.30955 1.1053 0.8989 0.7637 3623492 BCB05_000046 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N(C)C(=S)N4C(=O)c5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C03 compound treatment 0.313 0.32364 1.0107 0.063 0.077904 0.261 0.133 0.12955 0.4626 1.0013 0.877 3623494 BCB05_000047 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C04 compound treatment 0.118 0.12864 0.4017 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 0.979 0.7163 3623495 BCB05_000048 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N(C)C(=O)N4C(=O)CC(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C05 compound treatment 0.118 0.12864 0.4017 0.313 0.3279 1.0986 0.2 0.19655 0.7018 1.2714 0.932 3623497 BCB05_000049 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(C)ccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C06 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 0.2 0.19655 0.7018 0.1263 0.1596 3623499 BCB05_000050 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO[Si](C)(C)C(C)(C)C)N=C(SCC=C)N4C(=O)c5ccccc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C07 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.4693 0.4507 3623501 BCB05_000051 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cc(C)ccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C08 compound treatment 0.4 0.41064 1.2824 0.6 0.6149 2.0601 0.214 0.21055 0.7518 2.3638 0.9305 3623502 BCB05_000052 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2CO)N=C5SCc6ccccc6C(=O)N45)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C09 compound treatment 0.188 0.19864 0.6203 1.2 1.2149 3.715 0.2 0.19655 0.7018 2.9082 0.7591 3623504 BCB05_000053 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cc(C)ccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C10 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3623506 BCB05_000054 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6Sc7ccc(cc7C(=O)N46)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C11 mock treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.2481 0.2492 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C12 mock treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.3985 0.9981 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C13 compound treatment -0.133 -0.12236 -0.3821 -0.278 -0.2631 -0.8814 0.071 0.06755 0.2412 -0.5903 -0.5959 3623508 BCB05_000055 CCCCCCC1=C[C@H](C(O)CCCCC)[C@H]2[C@@H](C1)C(=O)NC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C14 compound treatment 0.294 0.30464 0.9514 0.375 0.3899 1.3063 0.235 0.23155 0.8268 1.7808 0.981 3623510 BCB05_000056 COc1ccc(COC[C@@]2(Oc3ccccc3[C@@H]4[C@H]2COC(=O)c5ccccc5)N=C6SCc7ccccc7C(=O)N46)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C15 mock treatment -0.111 -0.10036 -0.3134 -0.05 -0.035096 -0.1176 0.2 0.19655 0.7018 0.1563 0.2011 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C16 mock treatment -0.118 -0.10736 -0.3353 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 -0.3242 -0.5015 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C17 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3623070 BCB05_000057 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C18 compound treatment 0.235 0.24564 0.7671 0.056 0.070904 0.2376 0.333 0.32955 1.1767 1.2594 0.884 3623512 BCB05_000058 OC[C@@H]1[C@@H]2N3C(=O)c4cc(ccc4SC3=N[C@@]1(CO)Oc5ccccc25)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C19 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.8634 0.7974 3623514 BCB05_000059 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C20 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.214 0.21055 0.7518 0.9636 0.9704 3623516 BCB05_000060 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5Sc6ccc(cc6C(=O)N35)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C21 compound treatment 0.6 0.61064 1.907 0.533 0.5479 1.8356 0.357 0.35355 1.2624 2.8896 0.9854 3623518 BCB05_000061 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C22 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.5 0.49655 1.773 1.1924 0.6661 3623519 BCB05_000062 OC[C@@]1(Oc2ccccc2[C@@H]3[C@H]1COC(=O)c4ccccc4)N=C5SCc6ccccc6C(=O)N35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C23 compound treatment 0.563 0.57364 1.7914 0.25 0.2649 0.8875 0.267 0.26355 0.941 2.09 0.9459 3623521 BCB05_000063 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 C24 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.0214 0.0639 3623523 BCB05_000064 OC[C@@H]1[C@@H]2N3C(=N[C@@]1(CO)Oc4ccccc24)SCc5ccccc5C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D01 compound treatment -0.059 -0.048361 -0.151 0.235 0.2499 0.8373 0.067 0.06355 0.2269 0.5272 0.5987 3623525 BCB05_000065 CCN(CC)/[N+](=N/Oc1ccnc(SC)n1)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D02 compound treatment -1.0 -0.98936 -3.0897 -0.824 -0.8091 -2.7107 -0.75 -0.75345 -2.6902 -4.9021 -0.9979 3623527 BCB05_000066 CC(C)[Si](OCCOc1ccc(cc1)c2noc3CCCNCCc4cc5OCOc5cc4-c23)(C(C)C)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D03 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3623528 BCB05_000067 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D04 compound treatment -0.2 -0.18936 -0.5914 0.4 0.4149 1.3901 0.0 -0.0034497 -0.0123 0.454 0.3005 3623530 BCB05_000068 COc1ccc(cc1)c2noc3CCCNCCc4cc5OCOc5cc4-c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D05 compound treatment 0.588 0.59864 1.8695 0.137 0.1519 0.5089 0.294 0.29055 1.0374 1.9721 0.8973 3623531 BCB05_000069 CN(C)/[N+](=N/Oc1cc(Nc2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D06 mock treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.0947 -0.2691 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D07 compound treatment 0.375 0.38564 1.2043 0.368 0.3829 1.2828 0.125 0.12155 0.434 1.6865 0.9306 3623533 BCB05_000070 COC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D08 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D09 compound treatment 0.313 0.32364 1.0107 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.9689 0.7954 3623535 BCB05_000071 CCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D10 mock treatment -0.059 -0.048361 -0.151 0.25 0.2649 0.8875 0.125 0.12155 0.434 0.6758 0.6762 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D11 mock treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4118 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D12 mock treatment -0.133 -0.12236 -0.3821 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 -0.0849 -0.131 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D13 compound treatment -0.067 -0.056361 -0.176 -0.222 -0.2071 -0.6938 -0.067 -0.07045 -0.2515 -0.6474 -0.8533 3623537 BCB05_000072 CCOC(=O)N1CCCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D14 mock treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D15 mock treatment 0.111 0.12164 0.3799 0.056 0.070904 0.2376 -0.187 -0.19045 -0.68 -0.0361 -0.0444 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D16 mock treatment -0.118 -0.10736 -0.3353 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.215 0.2707 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D17 compound treatment 0.333 0.34364 1.0731 0.353 0.3679 1.2326 0.313 0.30955 1.1053 1.9693 0.9982 3623539 BCB05_000073 CN(C)/[N+](=N/Oc1cc(Nc2ccc(cc2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D18 mock treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 0.067 0.06355 0.2269 -0.0357 -0.1168 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D19 compound treatment 0.111 0.12164 0.3799 0.211 0.2259 0.7568 0.188 0.18455 0.6589 1.0367 0.9662 3623541 BCB05_000074 CN(C)/[N+](=N/Oc1cc(N(C)c2cccc(c2)C(=O)O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D20 mock treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.1466 -0.2614 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D21 compound treatment 0.176 0.18664 0.5829 0.063 0.077904 0.261 0.467 0.46355 1.6551 1.4428 0.8133 3623543 BCB05_000075 CN(C)/[N+](=N/Oc1cc(F)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D22 mock treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 -0.062 -0.06545 -0.2337 -0.4419 -0.9583 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D23 compound treatment -0.125 -0.11436 -0.3571 0.267 0.2819 0.9445 0.188 0.18455 0.6589 0.7195 0.5968 3623545 BCB05_000076 CN(C)/[N+](=N/Oc1cc(O)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 D24 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E01 mock treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.2784 -0.7558 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E02 mock treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.1138 -0.2082 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E03 compound treatment 0.036 0.046639 0.1456 0.385 0.3999 1.3398 0.0 -0.0034497 -0.0123 0.8505 0.6311 3623547 BCB05_000077 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cccc(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E04 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.308 0.30455 1.0874 1.2103 0.9303 3623549 BCB05_000078 COc1ccc(COC[C@]2(Oc3ccccc3[C@H]4NC(=S)N2C)[C@@H]4CO[Si](C)(C)C(C)(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E05 compound treatment 0.25 0.26064 0.8139 0.4 0.4149 1.3901 0.214 0.21055 0.7518 1.7065 0.96 3623551 BCB05_000079 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(Oc4ccccc4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E06 compound treatment -0.143 -0.13236 -0.4134 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.3206 -0.5355 3623553 BCB05_000080 OCC1O[C@@H](O/N=[N+](\[O-])/N2CCCC2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E07 compound treatment 0.214 0.22464 0.7015 0.308 0.3229 1.0818 0.143 0.13955 0.4983 1.3173 0.953 3623555 BCB05_000081 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(Oc4ccccc4)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E08 compound treatment -0.091 -0.080361 -0.251 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.5347 -0.9229 3623557 BCB05_000082 OCC1O[C@H](O/N=[N+](\[O-])/N2CCCC2)[C@@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E09 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E10 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.2252 -0.7077 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3623558 BCB05_000083 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(C)cc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E12 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4194 0.8394 3623560 BCB05_000084 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)C(CO)O[C@H]1O/N=[N+](\[O-])/N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E13 compound treatment -0.143 -0.13236 -0.4134 -0.167 -0.1521 -0.5096 -0.143 -0.14645 -0.5229 -0.8347 -0.9949 3623562 BCB05_000085 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3ccc(C)cc3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E14 compound treatment 0.2 0.21064 0.6578 0.385 0.3999 1.3398 0.429 0.42555 1.5194 2.0306 0.9534 3623563 BCB05_000086 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])/N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E15 compound treatment -0.161 -0.15036 -0.4696 -0.137 -0.1221 -0.4091 -0.13 -0.13345 -0.4765 -0.7824 -0.9978 3623565 BCB05_000087 CCCCCCC1=C[C@@H]2[C@@H](CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3cccc(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E16 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.0776 0.1383 3623567 BCB05_000088 CN(C)/[N+](=N/OCOC(=O)c1ccccc1OC(=O)C)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E17 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E18 mock treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 0.1786 0.2726 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E19 compound treatment 0.071 0.081639 0.2549 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.4455 0.7585 3623569 BCB05_000089 CCCCCCC1=C[C@H]([C@@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C2=O)c3cccc(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E20 compound treatment -0.263 -0.25236 -0.7881 -0.24 -0.2251 -0.7541 -0.179 -0.18245 -0.6514 -1.2665 -0.9969 3623570 BCB05_000090 CC(=O)Oc1ccccc1C(=O)OCO/N=[N+](\[O-])/N2CCC[C@H]2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E21 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.071 0.06755 0.2412 0.6949 0.8718 3623572 BCB05_000091 CCCCCCC1=C[C@@H]2C(CCCCC)OC(=O)[C@@H]2[C@@H](C1)C(=O)Nc3ccc(F)c(F)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E22 compound treatment 0.286 0.29664 0.9264 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.695 0.6341 3623574 BCB05_000092 CCN(CC)/[N+](=N/O[C@H]1CCCCO1)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E23 compound treatment -0.224 -0.21336 -0.6663 -0.201 -0.1861 -0.6235 -0.252 -0.25545 -0.9121 -1.2713 -0.9853 3623576 BCB05_000093 C[C@@H](O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)[C@@H]3[C@H]1C(=O)N(C3=O)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 E24 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.0272 0.0796 3623578 BCB05_000094 CCN(CC)/[N+](=N/OCOC(=O)C)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F01 mock treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2288 -0.8389 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F02 mock treatment 0.063 0.073639 0.23 0.357 0.3719 1.246 0.0 -0.0034497 -0.0123 0.845 0.6669 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F03 compound treatment 0.25 0.26064 0.8139 0.4 0.4149 1.3901 0.133 0.12955 0.4626 1.5395 0.9186 3623579 BCB05_000095 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F04 mock treatment -0.059 -0.048361 -0.151 -0.162 -0.1471 -0.4928 -0.143 -0.14645 -0.5229 -0.6736 -0.9174 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F05 compound treatment 0.25 0.26064 0.8139 0.5 0.5149 1.7251 0.4 0.39655 1.4159 2.2834 0.9612 3623581 BCB05_000096 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(cc2)N(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F06 mock treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.214 0.21055 0.7518 1.1193 0.9902 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F07 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5755 0.856 3623583 BCB05_000097 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccc(cc2)[N+](=O)[O-])c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F08 mock treatment -0.125 -0.11436 -0.3571 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 -0.0653 -0.0989 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F09 mock treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.4826 -0.9614 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F10 mock treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.5938 0.951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F11 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4359 0.8308 3623585 BCB05_000098 CN(C)/[N+](=N/Oc1cc(OC(=O)c2cccnc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F12 mock treatment 0.25 0.26064 0.8139 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 0.3481 0.3602 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F13 compound treatment 0.313 0.32364 1.0107 0.143 0.1579 0.529 0.333 0.32955 1.1767 1.5683 0.9569 3623587 BCB05_000099 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F14 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.2278 0.2887 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F15 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.063 0.05955 0.2126 0.3004 0.8613 3623589 BCB05_000100 CN(C)/[N+](=N/Oc1cc(Oc2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F16 mock treatment 0.0 0.010639 0.0332 0.773 0.7879 2.6397 0.067 0.06355 0.2269 1.6742 0.6319 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F17 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.1855 0.3743 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F18 mock treatment -0.25 -0.23936 -0.7475 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.3931 -0.4885 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F19 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.077 -0.08045 -0.2872 0.124 0.2251 3623591 BCB05_000101 CN(C)/[N+](=N/Oc1cc(OC(=O)c2ccccc2OC(=O)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F20 mock treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.419 0.7593 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F21 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 3623593 BCB05_000102 CC(C)Cc1ccc(cc1)C(C)C(=O)Oc2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F23 compound treatment 0.176 0.18664 0.5829 0.294 0.3089 1.0349 0.067 0.06355 0.2269 1.065 0.8807 3623595 BCB05_000103 CN(C)/[N+](=N/Oc1cc(OS(=O)(=O)c2ccc(NC(=O)C)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 F24 mock treatment -0.04 -0.029361 -0.0917 -0.217 -0.2021 -0.6771 0.0 -0.0034497 -0.0123 -0.451 -0.6599 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G01 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 3623067 BCB05_000104 CCCCCCC1=C[C@H]([C@H](O)CCCCC)[C@H]2[C@@H](C1)C(=O)N(C)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G02 compound treatment 0.176 0.18664 0.5829 -0.125 -0.1101 -0.3689 0.118 0.11455 0.409 0.3597 0.4485 3623597 BCB05_000105 CC(=O)OCO/N=[N+](\[O-])/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G03 mock treatment 0.0 0.010639 0.0332 0.105 0.1199 0.4017 -0.062 -0.06545 -0.2337 0.1162 0.2494 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G04 mock treatment 0.176 0.18664 0.5829 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 0.5423 0.5559 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G05 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1382 0.322 3623599 BCB05_000106 CCCCCCC1=C[C@H](CC(O)c2ccccc2)[C@H]3[C@@H](C1)C(=O)N(C3=O)c4ccccc4OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G06 compound treatment -0.056 -0.045361 -0.1417 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.3063 0.5897 3623601 BCB05_000107 CO/N=[N+](\[O-])/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G07 compound treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.4774 0.4597 3623603 BCB05_000108 CCCCCCC1=C[C@H](CC(O)c2ccccc2)[C@H]3[C@@H](C1)C(=O)N(C3=O)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G08 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.4417 -0.8286 3623605 BCB05_000109 CCO/N=[N+](\[O-])/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G09 compound treatment 0.4 0.41064 1.2824 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 1.176 0.787 3623607 BCB05_000110 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G10 compound treatment -0.08 -0.069361 -0.2166 -0.094 -0.079096 -0.265 -0.062 -0.06545 -0.2337 -0.413 -0.9965 3623609 BCB05_000111 [O-]/[N+](=N\OCCBr)/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G11 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3623607 BCB05_000112 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 3623611 BCB05_000113 CO/N=[N+](\[O-])/NC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G13 compound treatment -0.235 -0.22436 -0.7007 -0.125 -0.1101 -0.3689 0.25 0.24655 0.8803 -0.1092 -0.0923 3623612 BCB05_000114 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(Cc3cc(OC)c(OC)c(OC)c3)nc2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G14 compound treatment 0.059 0.069639 0.2175 0.375 0.3899 1.3063 0.063 0.05955 0.2126 1.0025 0.7475 3623614 BCB05_000115 CO/N=[N+](\[O-])/N1CCCC(C1)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G15 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 3623607 BCB05_000116 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G16 compound treatment 0.063 0.073639 0.23 0.313 0.3279 1.0986 0.125 0.12155 0.434 1.0176 0.8456 3623616 BCB05_000117 NC(=O)C1CCCN(C1)/[N+](=N/OCCBr)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G17 compound treatment 0.059 0.069639 0.2175 0.188 0.2029 0.6798 -0.067 -0.07045 -0.2515 0.3728 0.4926 3623607 BCB05_000118 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G18 compound treatment 0.167 0.17764 0.5547 -0.167 -0.1521 -0.5096 0.125 0.12155 0.434 0.2767 0.3182 3623618 BCB05_000119 CO/N=[N+](\[O-])/N(C)CC(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G19 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.2 0.19655 0.7018 0.5673 0.7616 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G20 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0081 0.0229 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G21 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.2332 0.3376 3623620 BCB05_000120 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(C)nc2c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G22 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.5574 0.5897 3623622 BCB05_000121 CCN(CC)/[N+](=N/OC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G23 compound treatment 0.2 0.21064 0.6578 0.25 0.2649 0.8875 0.188 0.18455 0.6589 1.2726 0.9894 3623607 BCB05_000122 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 G24 compound treatment 0.188 0.19864 0.6203 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.2657 0.4167 3623623 BCB05_000123 CCN(CC)/[N+](=N/OCCBr)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H01 compound treatment -0.208 -0.19736 -0.6163 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.1818 0.2016 3623625 BCB05_000124 CN(C)/[N+](=N/Oc1cc(O\N=[N+](/[O-])\N(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H02 mock treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 0.2249 0.2873 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H03 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2844 0.8966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H04 mock treatment -0.118 -0.10736 -0.3353 0.133 0.1479 0.4955 -0.267 -0.27045 -0.9657 -0.465 -0.4093 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H05 compound treatment 0.333 0.34364 1.0731 0.278 0.2929 0.9813 0.2 0.19655 0.7018 1.5913 0.9855 3623627 BCB05_000125 OC[C@@H]1CCCN1/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCC[C@H]3CO)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H06 mock treatment -0.059 -0.048361 -0.151 -0.053 -0.038096 -0.1276 0.063 0.05955 0.2126 -0.0381 -0.1313 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H07 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.0166 -0.0279 3623629 BCB05_000126 CNc1ccc(cc1)C(=O)Oc2cc(O/N=[N+](\[O-])/N3CCC[C@H]3CO)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H08 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.031 -0.03445 -0.123 -0.023 -0.1681 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H09 compound treatment 0.389 0.39964 1.248 0.647 0.6619 2.2176 0.5 0.49655 1.773 3.0245 0.9752 3623631 BCB05_000127 OC(=O)[C@@H]1CCCN1/[N+](=N/Oc2cc(O\N=[N+](/[O-])\N3CCC[C@H]3C(=O)O)c(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H10 mock treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 0.125 0.12155 0.434 0.3141 0.5943 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H11 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 -0.375 -0.37845 -1.3513 -1.2157 -0.7771 3623633 BCB05_000128 CN(C)/[N+](=N/Oc1cc(Oc2cccc3C(=O)C=CC(=O)c23)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H12 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.125 0.12155 0.434 0.0568 0.0995 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H13 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.0566 0.217 3623635 BCB05_000129 [O-][N+](=O)c1cc(ccc1O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H14 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H15 compound treatment 0.0 0.010639 0.0332 0.105 0.1199 0.4017 -0.059 -0.06245 -0.223 0.1224 0.2657 3623637 BCB05_000130 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCC2)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H16 mock treatment -0.294 -0.28336 -0.8849 0.059 0.073904 0.2476 -0.333 -0.33645 -1.2013 -1.0615 -0.7019 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H17 compound treatment 0.167 0.17764 0.5547 0.222 0.2369 0.7937 0.125 0.12155 0.434 1.0291 0.9698 3623639 BCB05_000131 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H18 mock treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 -0.118 -0.12145 -0.4336 -0.5234 -0.9334 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H19 mock treatment 0.059 0.069639 0.2175 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.5075 0.9466 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H20 mock treatment -0.059 -0.048361 -0.151 -0.167 -0.1521 -0.5096 -0.118 -0.12145 -0.4336 -0.6318 -0.921 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H21 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 3623641 BCB05_000132 CN(C)/[N+](=N/Oc1ccc(cn1)[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H22 mock treatment -0.235 -0.22436 -0.7007 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.4812 -0.5944 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H23 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.176 0.17255 0.6161 0.9927 0.9824 3623643 BCB05_000133 CNc1ccc(cc1)C(=O)Oc2cc(O/N=[N+](\[O-])/N(C)C)c(cc2[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 H24 mock treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.0342 0.1126 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I01 compound treatment -0.267 -0.25636 -0.8006 -0.083 -0.068096 -0.2281 -0.231 -0.23445 -0.8371 -1.0772 -0.9125 3623607 BCB05_000134 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I02 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.5486 0.722 3623645 BCB05_000135 CO/N=[N+](\[O-])/N1CCCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I03 compound treatment 0.048 0.058639 0.1831 0.176 0.1909 0.6396 -0.238 -0.24145 -0.8621 -0.0227 -0.0209 3623607 BCB05_000136 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I04 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.071 0.06755 0.2412 0.4851 0.7875 3623623 BCB05_000137 CCN(CC)/[N+](=N/OCCBr)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I05 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I06 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.3169 0.8637 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I07 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.357 0.35355 1.2624 1.414 0.9312 3623647 BCB05_000138 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(CCC3C(=O)Nc4ccccc34)nc2c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I08 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.3362 -0.7893 3623649 BCB05_000139 CCN(CC)/[N+](=N/OCc1ccccc1)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I09 compound treatment 0.467 0.47764 1.4916 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.8864 0.9638 3623651 BCB05_000140 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4cc5ccccc5oc4=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I10 compound treatment 0.2 0.21064 0.6578 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.2816 0.4162 3623653 BCB05_000141 COCCN(C)/[N+](=N/OC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I11 compound treatment -0.35 -0.33936 -1.0598 -0.25 -0.2351 -0.7876 -0.29 -0.29345 -1.0478 -1.6715 -0.9916 3623612 BCB05_000142 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(Cc3cc(OC)c(OC)c(OC)c3)nc2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I12 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.067 0.06355 0.2269 0.5195 0.7645 3623655 BCB05_000143 CC(C)N/[N+](=N/OCc1ccc(cc1)[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I13 compound treatment 0.286 0.29664 0.9264 0.417 0.4319 1.447 0.0 -0.0034497 -0.0123 1.3632 0.7934 3623657 BCB05_000144 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4cccc5[nH]ccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I14 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.214 0.21055 0.7518 0.7011 0.7101 3623659 BCB05_000145 CO/N=[N+](\[O-])/NC1CCCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I15 compound treatment 0.053 0.063639 0.1987 0.118 0.1329 0.4453 -0.091 -0.09445 -0.3372 0.1771 0.2987 3623661 BCB05_000146 CC[C@@H]1Cc2cc(nc(c3ccccc3)c2[Si](O1)(C(C)C)C(C)C)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I16 compound treatment 0.2 0.21064 0.6578 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 0.1178 0.1605 3623663 BCB05_000147 CC(C)N/[N+](=N/OCCBr)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I17 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.8592 0.9323 3623607 BCB05_000148 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I18 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3623665 BCB05_000149 CC(C)N1CCON=[N+]1[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I19 compound treatment -0.187 -0.17636 -0.5508 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.1177 0.1246 3623666 BCB05_000150 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(CCOc3ccc(C)cc3)nc2c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I20 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.5982 0.8522 3623668 BCB05_000151 COCO/N=[N+](\[O-])/NC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I21 mock treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.2428 -0.742 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I22 mock treatment -0.067 -0.056361 -0.176 -0.75 -0.7351 -2.4628 0.071 0.06755 0.2412 -1.3843 -0.558 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I23 compound treatment -0.163 -0.15236 -0.4758 -0.209 -0.1941 -0.6503 -0.216 -0.21945 -0.7836 -1.1025 -0.981 3623607 BCB05_000152 CC[C@H]1O[Si](C(C)C)(C(C)C)c2c1cc(nc2c3ccccc3)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 I24 compound treatment 0.067 0.077639 0.2425 -0.25 -0.2351 -0.7876 0.063 0.05955 0.2126 -0.192 -0.2256 3623670 BCB05_000153 CO/N=[N+](\[O-])/N(C)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J01 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.5692 0.9183 3623672 BCB05_000154 CCN(CC)C(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J02 mock treatment 0.067 0.077639 0.2425 0.357 0.3719 1.246 0.2 0.19655 0.7018 1.2645 0.8718 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J03 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.133 0.12955 0.4626 1.1833 0.9713 3623674 BCB05_000155 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)c3cccnc3)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J04 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.7678 0.7315 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J05 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J06 mock treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 -0.214 -0.21745 -0.7764 -0.6235 -0.6128 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J07 compound treatment -0.143 -0.13236 -0.4134 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.2152 0.3037 3623676 BCB05_000156 CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J08 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.143 0.13955 0.4983 1.0744 0.9626 3623678 BCB05_000157 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccc(CO)o5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J09 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4294 0.9968 3623680 BCB05_000158 CC(C)(C)OC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J10 compound treatment 0.357 0.36764 1.1481 0.286 0.3009 1.0081 0.4 0.39655 1.4159 2.0624 0.9901 3623682 BCB05_000159 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J11 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.6462 0.9626 3623684 BCB05_000160 CC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J12 compound treatment 0.05 0.060639 0.1894 0.278 0.2929 0.9813 0.294 0.29055 1.0374 1.2749 0.885 3623686 BCB05_000161 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.5913 0.6271 3623688 BCB05_000162 CC(=O)Oc1ccccc1C(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J14 compound treatment -0.062 -0.051361 -0.1604 0.286 0.3009 1.0081 0.333 0.32955 1.1767 1.1688 0.7503 3623690 BCB05_000163 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J15 compound treatment -0.2 -0.18936 -0.5914 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.8729 -0.8054 3623692 BCB05_000164 CCN(CC)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J16 compound treatment -0.125 -0.11436 -0.3571 0.143 0.1579 0.529 0.286 0.28255 1.0089 0.6817 0.571 3623694 BCB05_000165 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc(CO)o5)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc(CO)o5)N1Cc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J17 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 3623696 BCB05_000166 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCC2)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J18 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.0577 0.1925 3623698 BCB05_000167 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5ccccc5OCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J19 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 -0.077 -0.08045 -0.2872 0.18 0.2833 3623700 BCB05_000168 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCCCC2)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J20 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.053 -0.05645 -0.2016 -0.1801 -0.6866 3623702 BCB05_000169 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J21 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.0631 -0.1825 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J22 mock treatment 0.143 0.15364 0.4798 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.4012 0.7554 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J23 compound treatment 2.067 2.0776 4.3142 0.125 0.1399 0.4687 -0.2 -0.20345 -0.7264 2.342 0.5323 3623704 BCB05_000170 CN(C)/[N+](=N/Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 J24 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.4 0.39655 1.4159 1.5744 0.9133 3623706 BCB05_000171 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K01 compound treatment -0.176 -0.16536 -0.5164 0.214 0.2289 0.7669 0.267 0.26355 0.941 0.6879 0.5215 3623708 BCB05_000172 CCCCCCc1nc(cc2[C@@H](CC)O[Si](C(C)C)(C(C)C)c21)c3ccc(OC)nc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K02 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.2521 0.3792 3623710 BCB05_000173 CO/N=[N+](\[O-])/N(C)C1CCCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K03 compound treatment 0.412 0.42264 1.3199 0.105 0.1199 0.4017 0.267 0.26355 0.941 1.5372 0.9205 3623712 BCB05_000174 CC[C@@H]1Cc2c(CC)c(nc(c3ccccc3)c2[Si](O1)(C(C)C)C(C)C)c4ccc(OC)nc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K04 compound treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 -0.0808 -0.1261 3623714 BCB05_000175 CO/N=[N+](\[O-])/N(CC=C)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K05 compound treatment -0.056 -0.045361 -0.1417 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 -0.0841 -0.221 3623716 BCB05_000176 CC(C)(C)OC(=O)N(CC#C)[C@H](/C=C/C1CC1)[C@@H](O)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K06 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 3623718 BCB05_000177 CC(C)N/[N+](=N/OCC=C)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K07 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.31 -0.7343 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K08 mock treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.125 0.12155 0.434 0.534 0.9601 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K09 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2913 0.7951 3623720 BCB05_000178 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2C(=O)c4ccccc4Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K10 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.5655 0.9585 3623722 BCB05_000179 CCN(CC)/[N+](=N/OCC(=O)O)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K11 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 0.818 0.81455 2.9084 1.4041 0.4755 3623724 BCB05_000180 CC(C)(C)OC(=O)N1CC2=CCCC=C[C@H]2[C@@H]1[C@@H](O)Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K12 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.059 -0.06245 -0.223 0.1475 0.2956 3623726 BCB05_000181 CCOC(=O)CO/N=[N+](\[O-])/N(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K13 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 3623728 BCB05_000182 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2C(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K14 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.6398 0.9009 3623730 BCB05_000183 CCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K15 mock treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0332 0.126 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K16 mock treatment 0.278 0.28864 0.9014 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 0.2845 0.2809 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K17 compound treatment -0.294 -0.28336 -0.8849 -0.07 -0.055096 -0.1846 -0.2 -0.20345 -0.7264 -1.0369 -0.8941 3623732 BCB05_000184 O[C@@H](Cc1ccccc1)[C@H]2[C@@H]3C=CCCC=C3CN2CC#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K18 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.241 0.6288 3623734 BCB05_000185 CCCO/N=[N+](\[O-])/N(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K19 compound treatment -0.765 -0.75436 -2.3558 -0.706 -0.6911 -2.3154 -0.533 -0.53645 -1.9154 -3.8028 -0.9959 3623735 BCB05_000186 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](Nc2ccc(OC)cc2)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K20 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.3972 0.6516 3623737 BCB05_000187 CCO/N=[N+](\[O-])/N(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K21 compound treatment -0.2 -0.18936 -0.5914 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.2323 0.253 3623738 BCB05_000188 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](N(CC#C)c2ccc(OC)cc2)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K22 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.3036 -0.5241 3623740 BCB05_000189 CC(=O)SCCO/N=[N+](\[O-])/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K23 mock treatment -0.286 -0.27536 -0.8599 -0.238 -0.2231 -0.7474 -0.062 -0.06545 -0.2337 -1.0629 -0.9139 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 K24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.3446 -0.5048 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L01 compound treatment 0.375 0.38564 1.2043 0.294 0.3089 1.0349 0.176 0.17255 0.6161 1.6485 0.9679 3623742 BCB05_000190 CN1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L02 compound treatment 0.143 0.15364 0.4798 0.25 0.2649 0.8875 0.2 0.19655 0.7018 1.1946 0.972 3623744 BCB05_000191 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L03 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.3582 0.6122 3623746 BCB05_000192 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)OCc3ccccc3)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L04 compound treatment 0.333 0.34364 1.0731 -0.053 -0.038096 -0.1276 0.071 0.06755 0.2412 0.6851 0.6188 3623748 BCB05_000193 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccccc5OCCO)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccccc5OCCO)N1Cc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L05 compound treatment -0.111 -0.10036 -0.3134 0.056 0.070904 0.2376 0.063 0.05955 0.2126 0.079 0.1766 3623750 BCB05_000194 CCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L06 compound treatment 0.167 0.17764 0.5547 -0.2 -0.1851 -0.6201 0.125 0.12155 0.434 0.2128 0.2268 3623752 BCB05_000195 COc1cc2CCN3CCC[C@H]4C(=NO[C@]43c2cc1OC)c5cc(OC)c6oc(CO)cc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L07 mock treatment 0.118 0.12864 0.4017 0.05 0.064904 0.2174 -0.062 -0.06545 -0.2337 0.2226 0.4337 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L08 mock treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.188 0.18455 0.6589 0.1074 0.1428 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L09 compound treatment 0.278 0.28864 0.9014 0.118 0.1329 0.4453 -0.059 -0.06245 -0.223 0.6488 0.63 3623754 BCB05_000196 CN(C)S(=O)(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L10 compound treatment -0.25 -0.23936 -0.7475 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.7794 -0.9004 3623756 BCB05_000197 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5CCc6cc7OCOc7cc64 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L11 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.4286 0.6507 3623758 BCB05_000198 CC(=O)Nc1ccc(OC(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L12 compound treatment -0.067 -0.056361 -0.176 -0.176 -0.1611 -0.5397 0.118 0.11455 0.409 -0.1771 -0.2531 3623760 BCB05_000199 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5CCc6sccc64 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L13 compound treatment 0.375 0.38564 1.2043 0.353 0.3679 1.2326 0.188 0.18455 0.6589 1.7874 0.9688 3623762 BCB05_000200 COCCOCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L14 compound treatment 0.071 0.081639 0.2549 -0.25 -0.2351 -0.7876 0.133 0.12955 0.4626 -0.0405 -0.0427 3623764 BCB05_000201 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCCN5CCc6c4[nH]c7ccccc67 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L15 mock treatment -0.235 -0.22436 -0.7007 0.353 0.3679 1.2326 0.0 -0.0034497 -0.0123 0.3 0.2116 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L16 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L17 compound treatment -0.056 -0.045361 -0.1417 -0.053 -0.038096 -0.1276 -0.062 -0.06545 -0.2337 -0.2904 -0.9628 3623766 BCB05_000202 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)C(=O)OCC(Cl)(Cl)Cl)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L18 compound treatment -0.412 -0.40136 -1.2534 -0.158 -0.1431 -0.4794 -0.187 -0.19045 -0.68 -1.393 -0.926 3623768 BCB05_000203 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5cc(OC)c6oc(CO)cc6c5)N1Cc7ccccc7.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5cc(OC)c6oc(CO)cc6c5)N1Cc7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L19 compound treatment 0.118 0.12864 0.4017 -0.105 -0.090096 -0.3018 0.294 0.29055 1.0374 0.6566 0.5696 3623770 BCB05_000204 COCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L20 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.118 -0.12145 -0.4336 -0.0882 -0.1763 3623772 BCB05_000205 COc1ccc(C2=NO[C@@]34[C@H]2CCCN4CCc5cc(OC)c(OC)cc53)c(Br)c1OCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L21 compound treatment 0.0 0.010639 0.0332 0.412 0.4269 1.4303 0.0 -0.0034497 -0.0123 0.8378 0.5856 3623774 BCB05_000206 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)/[N+](=N/Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L22 compound treatment 0.063 0.073639 0.23 0.25 0.2649 0.8875 0.125 0.12155 0.434 0.8957 0.8831 3623776 BCB05_000207 COc1ccc(C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53)c(Br)c1OCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L23 mock treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 -0.118 -0.12145 -0.4336 -0.0814 -0.1228 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 L24 mock treatment -0.2 -0.18936 -0.5914 -0.118 -0.1031 -0.3454 -0.187 -0.19045 -0.68 -0.9334 -0.9672 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M01 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3623778 BCB05_000208 CCOC(=O)c1nc2ccc(OC)cc2cc1Cc3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M02 compound treatment 0.063 0.073639 0.23 0.2 0.2149 0.72 -0.071 -0.07445 -0.2658 0.395 0.493 3623779 BCB05_000209 CCN(CC)/[N+](=N/OCCSC(=O)C)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M03 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.25 0.24655 0.8803 0.9465 0.8993 3623781 BCB05_000210 CCOC(=O)/C=C/[C@@H](Cc1ccccc1)[C@H](N(C(=O)c2ccco2)c3ccc(OC)cc3)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M04 compound treatment -0.125 -0.11436 -0.3571 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.1935 -0.365 3623783 BCB05_000211 CO/N=[N+](\[O-])/N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M05 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.9911 0.8222 3623785 BCB05_000212 CCOC(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1[C@@H](Cc4ccccc4)[C@H](N(C3=O)c5ccc(OC)cc5)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M06 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 -0.1725 -0.3603 3623787 BCB05_000213 CCN(CC)/[N+](=N/OCC(=O)N(C)C)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M07 compound treatment -0.333 -0.32236 -1.0067 -0.357 -0.3421 -1.1461 -0.5 -0.50345 -1.7976 -2.2808 -0.9674 3623789 BCB05_000214 CCCCC[C@H](/C=C/C(=O)OCC)[C@H](Nc1ccc(OC)cc1)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M08 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1199 0.2386 3623791 BCB05_000215 CCN(CC)/[N+](=N/OCOC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M09 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.3175 0.5988 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M10 mock treatment -0.067 -0.056361 -0.176 0.118 0.1329 0.4453 0.231 0.22755 0.8125 0.6245 0.6622 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M11 compound treatment -0.19 -0.17936 -0.5601 -0.417 -0.4021 -1.3471 -0.368 -0.37145 -1.3263 -1.8669 -0.9468 3623792 BCB05_000216 CCCCC[C@H](/C=C/C(=O)OCC)[C@H](N(C(=O)c1ccco1)c2ccc(OC)cc2)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M12 compound treatment 0.063 0.073639 0.23 -0.25 -0.2351 -0.7876 -0.062 -0.06545 -0.2337 -0.4569 -0.5355 3623794 BCB05_000217 COCO/N=[N+](\[O-])/N1CCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M13 mock treatment -0.143 -0.13236 -0.4134 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.5362 -0.9703 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M14 mock treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 -0.0807 -0.1917 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M15 compound treatment -0.062 -0.051361 -0.1604 -0.235 -0.2201 -0.7374 -0.227 -0.23045 -0.8228 -0.9934 -0.8898 3623796 BCB05_000218 CCOC(=O)/C=C/[C@@H](Cc1ccccc1[N+](=O)[O-])[C@H](Nc2ccc(OC)cc2)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M16 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.0577 0.1925 3623798 BCB05_000219 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)C(CCSC)NC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M17 compound treatment -0.062 -0.051361 -0.1604 0.143 0.1579 0.529 0.286 0.28255 1.0089 0.7953 0.6913 3623800 BCB05_000220 CCCCC[C@@H]1[C@H]2[C@@H]([C@H]3O[C@@]2(C=C3)C(=O)N([C@@H]1C(=O)OCC)c4ccc(OC)cc4)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M18 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.3379 -0.979 3623802 BCB05_000221 CCOC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M19 compound treatment 0.133 0.14364 0.4486 0.154 0.1689 0.5659 0.214 0.21055 0.7518 1.0197 0.9783 3623804 BCB05_000222 CCOC(=O)/C=C/[C@@H](Cc1ccccc1[N+](=O)[O-])[C@H](N(C(=O)c2ccco2)c3ccc(OC)cc3)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M20 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 3623806 BCB05_000223 CO/N=[N+](\[O-])/N1CCNCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M21 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.3796 0.426 3623808 BCB05_000224 CCOC(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1[C@@H](Cc4ccccc4[N+](=O)[O-])[C@H](N(C3=O)c5ccc(OC)cc5)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M22 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.918 0.7975 3623810 BCB05_000225 COCO/N=[N+](\[O-])/N1CCN(CCS)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M23 compound treatment -0.133 -0.12236 -0.3821 -0.176 -0.1611 -0.5397 -0.4 -0.40345 -1.4405 -1.3639 -0.8605 3623812 BCB05_000226 COc1ccc(N[C@H]2[C@@H](Cc3ccccc3)COC2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 M24 compound treatment 0.067 0.077639 0.2425 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.2621 0.4696 3623814 BCB05_000227 COCO/N=[N+](\[O-])/N1CCN(CC1)C(=O)ON2C(=O)CCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N01 compound treatment -0.667 -0.65636 -2.0497 -0.467 -0.4521 -1.5147 -0.429 -0.43245 -1.5441 -2.9494 -0.9898 3623816 BCB05_000228 CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)N5CCN(CC5)/[N+](=N/Oc6ccc(cc6[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N02 compound treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.6778 0.9822 3623818 BCB05_000229 COc1ccc(C2=NO[C@@]34[C@H]2CCN4CCc5sccc53)c(Br)c1OCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N03 compound treatment -0.312 -0.30136 -0.9411 -0.333 -0.3181 -1.0657 -0.267 -0.27045 -0.9657 -1.7162 -0.9985 3623820 BCB05_000230 CCCCCCCCCCCCCCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N04 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.231 0.22755 0.8125 0.9073 0.9105 3623822 BCB05_000231 COc1ccc(C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56)c(Br)c1OCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N05 compound treatment -0.467 -0.45636 -1.4252 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.7955 -0.9654 3623824 BCB05_000232 CCCCCCCCCCCCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N06 compound treatment -0.286 -0.27536 -0.8599 0.357 0.3719 1.246 0.071 0.06755 0.2412 0.3621 0.2362 3623826 BCB05_000233 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc(OC)c(OCCO)c5Br)N1Cc6ccccc6.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc(OC)c(OCCO)c5Br)N1Cc6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N07 compound treatment 0.286 0.29664 0.9264 0.286 0.3009 1.0081 0.154 0.15055 0.5375 1.4272 0.9703 3623828 BCB05_000234 CCOC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N08 compound treatment -0.095 -0.084361 -0.2635 -0.278 -0.2631 -0.8814 -0.158 -0.16145 -0.5765 -0.9938 -0.9154 3623830 BCB05_000235 Oc1cccc2ccc(nc12)C3=NO[C@@]45[C@H]3CCN5CCc6sccc64 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N09 mock treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.107 -0.2626 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N10 mock treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.143 0.13955 0.4983 0.2274 0.4389 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N11 compound treatment -0.067 -0.056361 -0.176 0.2 0.2149 0.72 0.2 0.19655 0.7018 0.7192 0.7046 3623832 BCB05_000236 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ccccc3)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N12 compound treatment -0.317 -0.30636 -0.9567 -0.389 -0.3741 -1.2533 0.048 0.04455 0.1591 -1.1841 -0.7472 3623834 BCB05_000237 Oc1cccc2ccc(nc12)C3=NO[C@@]45[C@H]3CCCN5CCc6c4[nH]c7ccccc67 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N13 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.3169 0.8637 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N14 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N15 compound treatment 0.0 0.010639 0.0332 0.048 0.062904 0.2107 0.133 0.12955 0.4626 0.4079 0.8008 3623836 BCB05_000238 NC(=O)C1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N16 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1343 0.2565 3623838 BCB05_000239 COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]4(CC(=NO4)c5ccc6cccc(O)c6n5)N1Cc7ccccc7.COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]4(CC(=NO4)c5ccc6cccc(O)c6n5)N1Cc7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N17 compound treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.373 -0.5585 3623840 BCB05_000240 [O-][N+](=O)c1ccc(O/N=[N+](\[O-])/N2CCN(CC2)c3ncccn3)c(c1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N18 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.5684 0.7099 3623842 BCB05_000241 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCCN4CCc5cc(OC)c(OC)cc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N19 compound treatment 0.429 0.43964 1.3729 0.308 0.3229 1.0818 0.077 0.07355 0.2626 1.5689 0.8876 3623844 BCB05_000242 COCCOCC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N20 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.5828 0.7727 3623846 BCB05_000243 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4CCc5cc6OCOc6cc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N21 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.8433 0.9282 3623848 BCB05_000244 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N3CCN(CC3)/[N+](=N/Oc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N22 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.357 0.35355 1.2624 0.9049 0.7021 3623850 BCB05_000245 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4CCc5sccc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N23 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.8121 0.9991 3623852 BCB05_000246 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)N4CCN(CC4)/[N+](=N/Oc5ccc(cc5[N+](=O)[O-])[N+](=O)[O-])/[O-])c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 N24 compound treatment 0.465 0.47564 1.4854 0.603 0.6179 2.0702 -0.264 -0.26745 -0.9549 1.5015 0.5518 3623854 BCB05_000247 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCCN4CCc5c3[nH]c6ccccc56 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O01 compound treatment 0.667 0.67764 2.1162 1.548 1.5629 4.1538 0.143 0.13955 0.4983 3.9076 0.8335 3623856 BCB05_000248 COc1ccc(N[C@H]2[C@H](Cc3ccccc3)COC2=O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O02 compound treatment 0.933 0.94364 2.9469 0.563 0.5779 1.9361 -0.375 -0.37845 -1.3513 2.0391 0.54 3623857 BCB05_000249 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-])OC(=O)CCCCCCCCCCCCCCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O03 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3623859 BCB05_000250 CC(CN1CCCC1)C(=O)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O04 compound treatment 0.529 0.53964 1.6852 0.313 0.3279 1.0986 0.188 0.18455 0.6589 1.9877 0.939 3623860 BCB05_000251 CO/N=[N+](\[O-])/N1CCN(CC1)c2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3623862 BCB05_000252 CC(CN1CCOCC1)C(=O)c2ccc(cc2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O06 compound treatment -0.111 -0.10036 -0.3134 0.053 0.067904 0.2275 0.375 0.37155 1.3266 0.7163 0.5183 3623863 BCB05_000253 COCCOCCOCCOCCOCCOCCOCCOC(=O)N1CCN(CC1)/[N+](=N/OCOC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O07 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.6332 0.9613 3623865 BCB05_000254 CC(CN1CCCCC1)C(=O)c2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O08 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.7219 0.8061 3623866 BCB05_000255 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)ON2C(=O)CCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O09 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.5858 -0.8041 3623868 BCB05_000256 CCN(CC)CC(C)C(=O)c1ccc(cc1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O10 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.6845 0.9773 3623869 BCB05_000257 CO/N=[N+](\[O-])/N1CCN(CC1)C(=O)C(C)c2ccc(CC(C)C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O11 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O12 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.125 -0.12845 -0.4586 0.025 0.0381 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O13 compound treatment 0.2 0.21064 0.6578 0.385 0.3999 1.3398 0.714 0.71055 2.537 2.6181 0.8894 3623871 BCB05_000258 CCNCC(C)C(=O)c1ccc(cc1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O14 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.6959 0.8841 3623730 BCB05_000259 CCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O15 compound treatment -0.045 -0.034361 -0.1073 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 -0.0162 -0.0558 3076306 BCB05_000260 CC(=O)c1ccc(cc1O)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O16 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3623872 BCB05_000261 COCCOCCOCCOCCOCCOCCOCCOC(=O)N1CCN(CC1)/[N+](=N/OC)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O17 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.3368 0.4192 3623874 BCB05_000262 O=c1cc(oc(c1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O18 compound treatment 0.333 0.34364 1.0731 0.056 0.070904 0.2376 0.375 0.37155 1.3266 1.5227 0.8838 3623875 BCB05_000263 CCOC(=O)N1CCN(CC1)/[N+](=N/OC=C)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O19 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.524 0.8611 3623877 BCB05_000264 C[Si](C)(CN1CCCC1)Cc2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.4 0.39655 1.4159 0.9791 0.6821 3623878 BCB05_000265 CCOC(=O)N1CCN(CC1)/[N+](=N/OCCBr)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O21 compound treatment -0.067 -0.056361 -0.176 -0.25 -0.2351 -0.7876 -0.071 -0.07445 -0.2658 -0.7098 -0.8354 3623880 BCB05_000266 C[Si](C)(CN1CCOCC1)Cc2ccc(F)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O22 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0582 0.1997 3623881 BCB05_000267 COCO/N=[N+](\[O-])/N1CCNCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O23 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 -0.155 -0.235 3623883 BCB05_000268 CCN(CC)C[Si](C)(C)Cc1ccc(F)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 O24 compound treatment 0.176 0.18664 0.5829 0.353 0.3679 1.2326 -0.059 -0.06245 -0.223 0.9194 0.6655 BCB05_000269 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P01 compound treatment 0.118 0.12864 0.4017 0.235 0.2499 0.8373 0.25 0.24655 0.8803 1.2236 0.9562 3623884 BCB05_000270 CC(C(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-])c3cccc(c3)C(=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P02 compound treatment -0.4 -0.38936 -1.2159 -0.187 -0.1721 -0.5766 -0.4 -0.40345 -1.4405 -1.8666 -0.9469 3623886 BCB05_000271 CCOc1cc(ccc1OCCO)C2=NO[C@@]3(C2)N(Cc4ccccc4)[C@@H](Cc5c3[nH]c6ccccc56)C(=O)OC.CCOc1cc(ccc1OCCO)C2=NO[C@]3(C2)N(Cc4ccccc4)[C@@H](Cc5c3[nH]c6ccccc56)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P03 compound treatment 0.111 0.12164 0.3799 -0.048 -0.033096 -0.1109 0.059 0.05555 0.1983 0.2698 0.6096 3623888 BCB05_000272 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3cc(O/N=[N+](\[O-])/N(C)C)c(cc3[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P04 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.429 0.42555 1.5194 0.6839 0.4447 3623890 BCB05_000273 OCc1ccc(o1)C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P05 compound treatment 0.526 0.53664 1.6759 0.105 0.1199 0.4017 0.059 0.05555 0.1983 1.314 0.7575 3623892 BCB05_000274 COCC(=O)N1CCN(CC1)/[N+](=N/Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P06 compound treatment -0.118 -0.10736 -0.3353 -0.111 -0.096096 -0.3219 0.188 0.18455 0.6589 0.001 0.0012 3623894 BCB05_000275 OCCOc1ccccc1C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P07 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3835 0.8387 3623896 BCB05_000276 CN(C)/[N+](=N/Oc1cc(N(C)C(=O)c2ccccc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P08 compound treatment -0.235 -0.22436 -0.7007 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3828 -0.5449 3623898 BCB05_000277 COc1cc(cc2cc(CO)oc12)C3=NO[C@@]45[C@H]3CCN5Cc6sccc64 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P09 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.353 -0.35645 -1.2727 -0.5727 -0.4415 3623900 BCB05_000278 CN(C)/[N+](=N/Oc1cc(Nc2ccc(CO)cc2)c(cc1[N+](=O)[O-])[N+](=O)[O-])/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P10 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.133 0.12955 0.4626 0.0733 0.1237 3623902 BCB05_000279 COc1ccc(C2=NO[C@@]34[C@H]2CCN4Cc5sccc53)c(Br)c1OCCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P11 mock treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.059 -0.06245 -0.223 0.0247 0.0491 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P12 mock treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.0802 -0.2182 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P13 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.471 0.46755 1.6694 1.0041 0.5941 3623904 BCB05_000280 CCN(CC)/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P14 compound treatment -0.067 -0.056361 -0.176 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.4219 0.5717 3623905 BCB05_000281 CCOc1cc(ccc1OCCO)C2=NO[C@@]34[C@H]2CCN4Cc5sccc53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P15 compound treatment 0.111 0.12164 0.3799 -0.111 -0.096096 -0.3219 0.222 0.21855 0.7803 0.484 0.5228 3623907 BCB05_000282 OCC1O[C@@H](O/N=[N+](\[O-])/N2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P16 mock treatment -0.054 -0.043361 -0.1354 -0.176 -0.1611 -0.5397 0.533 0.52955 1.8908 0.7019 0.3561 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P17 compound treatment 0.167 0.17764 0.5547 0.158 0.1729 0.5793 0.294 0.29055 1.0374 1.2537 0.9561 3623909 BCB05_000283 CCOC(=O)N1CCN(CC1)/[N+](=N/O[C@@H]2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P18 mock treatment -0.222 -0.21136 -0.6601 0.056 0.070904 0.2376 -0.187 -0.19045 -0.68 -0.6365 -0.6515 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P19 compound treatment -0.053 -0.042361 -0.1323 0.222 0.2369 0.7937 0.125 0.12155 0.434 0.6324 0.6918 3623911 BCB05_000284 CC(C)N/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P20 mock treatment -0.235 -0.22436 -0.7007 -0.222 -0.2071 -0.6938 -0.176 -0.17945 -0.6407 -1.175 -0.9992 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P21 compound treatment -0.053 -0.042361 -0.1323 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.1843 -0.84 3623913 BCB05_000285 CC(C)N(C)/[N+](=N/O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)/[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P22 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.0591 0.2123 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P23 compound treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.4405 -0.9469 3623915 BCB05_000286 CC(C)/N=[N+](\[O-])/N(C)O[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2414 P24 mock treatment -0.187 -0.17636 -0.5508 -0.235 -0.2201 -0.7374 -0.062 -0.06545 -0.2337 -0.8786 -0.9253 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A01 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A02 mock treatment 0.5 0.51064 1.5947 0.308 0.3229 1.0818 0.462 0.45855 1.6373 2.4906 0.9849 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A03 compound treatment -0.012 -0.0013612 -0.0043 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.4661 0.5657 3635560 CMLD6_000001 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A04 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.3639 0.5961 3635562 CMLD6_000002 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A05 compound treatment 0.571 0.58164 1.8164 0.538 0.5529 1.8524 0.462 0.45855 1.6373 3.0635 0.9986 3635564 CMLD6_000003 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A06 compound treatment -0.4 -0.38936 -1.2159 -0.214 -0.1991 -0.667 -0.357 -0.36045 -1.287 -1.8302 -0.9673 3635566 CMLD6_000004 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A07 compound treatment -0.074 -0.063361 -0.1979 0.615 0.6299 2.1104 0.308 0.30455 1.0874 1.732 0.727 3635568 CMLD6_000005 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A08 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 -0.1 -0.10345 -0.3694 -0.2677 -0.4429 3635570 CMLD6_000006 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A09 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.8703 0.7874 3635572 CMLD6_000007 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/Cc5ccccc5)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A10 compound treatment 0.0 0.010639 0.0332 0.231 0.2459 0.8239 0.231 0.22755 0.8125 0.9639 0.8327 3635574 CMLD6_000008 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A11 compound treatment 0.333 0.34364 1.0731 0.533 0.5479 1.8356 0.6 0.59655 2.13 2.9091 0.9666 3635576 CMLD6_000009 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A12 compound treatment -0.312 -0.30136 -0.9411 -0.412 -0.3971 -1.3304 -0.267 -0.27045 -0.9657 -1.869 -0.9867 3635578 CMLD6_000010 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A13 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.069 0.1945 3635580 CMLD6_000011 C[C@@H]1[C@H]2[C@@H]([C@@H]3C[C@@H]4[C@H]([C@@H]5C3=C1C(=O)N6C(=O)O/C(=N\CCc7c[nH]c8ccccc78)/[C@]56Cc9ccccc9)C(=O)N(C4=O)c%10ccccc%10)C(=O)N(C2=O)c%11ccccc%11 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A14 compound treatment -0.714 -0.70336 -2.1965 -0.385 -0.3701 -1.2399 -0.385 -0.38845 -1.387 -2.7848 -0.9674 3635582 CMLD6_000012 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A15 compound treatment -0.042 -0.031361 -0.0979 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.6739 0.7327 3635584 CMLD6_000013 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A16 compound treatment 0.071 0.081639 0.2549 0.083 0.097904 0.328 0.154 0.15055 0.5375 0.6469 0.9522 3635586 CMLD6_000014 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccc(C#N)cc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A17 compound treatment -0.142 -0.13136 -0.4102 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.5118 0.4543 3635588 CMLD6_000015 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A18 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.0616 -0.1287 3635590 CMLD6_000016 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A19 compound treatment -0.074 -0.063361 -0.1979 0.0 0.014904 0.0499 -0.053 -0.05645 -0.2016 -0.2018 -0.7035 3635592 CMLD6_000017 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC5CC5)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A20 compound treatment -0.14 -0.12936 -0.404 -0.143 -0.1281 -0.4292 -0.643 -0.64645 -2.3082 -1.8136 -0.7613 3635594 CMLD6_000018 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(cc6)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A21 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.9894 0.9713 3635596 CMLD6_000019 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A22 compound treatment 0.077 0.087639 0.2737 0.077 0.091904 0.3079 0.154 0.15055 0.5375 0.6461 0.9541 3635598 CMLD6_000020 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(Cl)nc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A23 mock treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.267 0.26355 0.941 1.1937 0.9626 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 A24 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.059 -0.06245 -0.223 -0.1948 -0.7229 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B01 mock treatment 0.357 0.36764 1.1481 0.5 0.5149 1.7251 0.385 0.38155 1.3623 2.4454 0.9861 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B02 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B03 compound treatment -0.062 -0.051361 -0.1604 0.214 0.2289 0.7669 0.357 0.35355 1.2624 1.079 0.7262 3635600 CMLD6_000021 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B04 compound treatment -0.071 -0.060361 -0.1885 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.2108 0.3533 3635602 CMLD6_000022 O=C(CC#N)NC(=O)NCC1CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B05 compound treatment 0.25 0.26064 0.8139 0.538 0.5529 1.8524 0.5 0.49655 1.773 2.563 0.9527 3635603 CMLD6_000023 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cc(F)ccc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B06 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.571 0.56755 2.0265 1.6082 0.7633 1042488 CMLD6_000024 Nc1cc(=O)[nH]c(=O)n1Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B07 compound treatment 1.0 1.0106 3.1561 0.071 0.085904 0.2878 1.833 1.8296 4.6843 4.6928 0.8298 3635605 CMLD6_000025 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(C)s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B08 compound treatment -0.312 -0.30136 -0.9411 -0.2 -0.1851 -0.6201 0.071 0.06755 0.2412 -0.7621 -0.6612 3635607 CMLD6_000026 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B09 compound treatment 0.571 0.58164 1.8164 0.133 0.1479 0.4955 0.571 0.56755 2.0265 2.5048 0.9055 3635609 CMLD6_000027 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B10 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.6194 0.7688 3635611 CMLD6_000028 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3c(F)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B11 compound treatment 0.375 0.38564 1.2043 0.235 0.2499 0.8373 0.2 0.19655 0.7018 1.5839 0.9741 3635613 CMLD6_000029 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(N)n(Cc5ccccc5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B12 mock treatment 0.125 0.13564 0.4236 -0.167 -0.1521 -0.5096 0.188 0.18455 0.6589 0.3308 0.354 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B13 compound treatment 0.333 0.34364 1.0731 0.308 0.3229 1.0818 0.462 0.45855 1.6373 2.1895 0.9789 3635614 CMLD6_000030 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(N)n(CC5CC5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B14 mock treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.2613 -0.4665 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B15 compound treatment 0.267 0.27764 0.867 0.357 0.3719 1.246 0.286 0.28255 1.0089 1.8024 0.9889 3635615 CMLD6_000031 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(N)n(Cc4ccccc4)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B16 mock treatment -0.414 -0.40336 -1.2597 -0.326 -0.3111 -1.0423 -0.537 -0.54045 -1.9297 -2.4431 -0.966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B17 compound treatment 0.059 0.069639 0.2175 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 0.1447 0.3752 3635616 CMLD6_000032 COC(=O)CC1Oc2cc3oc4CC(C)(C)CC(=O)c4c3cc2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B18 mock treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.0777 0.119 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B19 compound treatment 0.214 0.22464 0.7015 0.385 0.3999 1.3398 0.538 0.53455 1.9086 2.2805 0.9365 3635617 CMLD6_000033 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B20 mock treatment -0.357 -0.34636 -1.0816 0.0 0.014904 0.0499 -0.286 -0.28945 -1.0335 -1.1923 -0.7966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B21 compound treatment -0.214 -0.20336 -0.6351 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.2068 -0.3058 1057869 CMLD6_000034 NC(=O)NCc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B23 mock treatment 0.267 0.27764 0.867 0.294 0.3089 1.0349 -0.062 -0.06545 -0.2337 0.9632 0.7029 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 B24 mock treatment 0.125 0.13564 0.4236 0.158 0.1729 0.5793 0.059 0.05555 0.1983 0.6935 0.9315 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C01 mock treatment 0.2 0.21064 0.6578 -0.07 -0.055096 -0.1846 0.133 0.12955 0.4626 0.5403 0.6548 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C02 mock treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4382 0.9951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C03 compound treatment 0.867 0.87764 2.7408 0.071 0.085904 0.2878 0.538 0.53455 1.9086 2.8505 0.8503 3635619 CMLD6_000035 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C04 compound treatment -0.25 -0.23936 -0.7475 -0.333 -0.3181 -1.0657 0.286 0.28255 1.0089 -0.4644 -0.282 3635621 CMLD6_000036 C(C1CCCCC1)N2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C05 compound treatment 0.0 0.010639 0.0332 0.533 0.5479 1.8356 0.429 0.42555 1.5194 1.9562 0.8209 3635623 CMLD6_000037 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CCOC)/[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C06 compound treatment -0.375 -0.36436 -1.1379 -0.267 -0.2521 -0.8446 -0.571 -0.57445 -2.0511 -2.3288 -0.9341 3635625 CMLD6_000038 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C07 compound treatment 0.4 0.41064 1.2824 -0.118 -0.1031 -0.3454 0.692 0.68855 2.4585 1.9604 0.7016 3635627 CMLD6_000039 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C08 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 -0.562 -0.56545 -2.019 -1.5848 -0.7607 3635629 CMLD6_000040 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C09 compound treatment -0.067 -0.056361 -0.176 0.4 0.4149 1.3901 0.357 0.35355 1.2624 1.4298 0.7581 3635631 CMLD6_000041 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C10 compound treatment 0.154 0.16464 0.5141 0.357 0.3719 1.246 0.385 0.38155 1.3623 1.8028 0.9407 3635633 CMLD6_000042 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(Cl)nc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C11 compound treatment -0.133 -0.12236 -0.3821 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.4271 -0.829 3635635 CMLD6_000043 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C12 compound treatment -0.312 -0.30136 -0.9411 -0.275 -0.2601 -0.8714 -0.187 -0.19045 -0.68 -1.4391 -0.9913 3635637 CMLD6_000044 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6)c7ccc(cc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C13 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.5644 0.9648 3635639 CMLD6_000045 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(C3=O)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C14 compound treatment -0.812 -0.80136 -2.5026 -0.643 -0.6281 -2.1043 -0.4 -0.40345 -1.4405 -3.4915 -0.9772 3635641 CMLD6_000046 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C15 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.077 0.07355 0.2626 0.9383 0.9087 3635643 CMLD6_000047 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C16 compound treatment -0.687 -0.67636 -2.1122 -0.533 -0.5181 -1.7358 -0.286 -0.28945 -1.0335 -2.8183 -0.9643 3635645 CMLD6_000048 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C17 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.214 0.21055 0.7518 1.191 0.9622 3635647 CMLD6_000049 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C18 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.045 -0.04845 -0.173 0.0617 0.2113 3635649 CMLD6_000050 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8cccnc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C19 compound treatment 0.133 0.14364 0.4486 0.563 0.5779 1.9361 0.154 0.15055 0.5375 1.6872 0.8195 3635651 CMLD6_000051 CCN1C(=O)[C@@H]2C[C@H]3[C@@H]4[C@H]([C@@H](C)C5=C3[C@@H]([C@@H]2C1=O)[C@]/6(C)N(C(=O)O\C6=N/CC7CC7)C5=O)C(=O)N(CC)C4=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C20 compound treatment -0.812 -0.80136 -2.5026 -0.625 -0.6101 -2.044 -0.733 -0.73645 -2.6295 -4.1431 -0.9945 3635653 CMLD6_000052 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C21 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 0.143 0.13955 0.4983 -0.1614 -0.2174 3635655 CMLD6_000053 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CC5CC5)C(=O)[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C22 compound treatment -0.077 -0.066361 -0.2072 0.0 0.014904 0.0499 0.154 0.15055 0.5375 0.2195 0.3796 3635657 CMLD6_000054 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C23 mock treatment 0.067 0.077639 0.2425 0.188 0.2029 0.6798 0.188 0.18455 0.6589 0.9129 0.9341 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 C24 mock treatment 0.0 0.010639 0.0332 -0.128 -0.1131 -0.3789 -0.024 -0.02745 -0.098 -0.2562 -0.6522 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D01 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2335 -0.7082 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D02 mock treatment 0.2 0.21064 0.6578 0.409 0.4239 1.4202 0.0 -0.0034497 -0.0123 1.1926 0.762 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D03 compound treatment 0.118 0.12864 0.4017 0.111 0.1259 0.4218 0.267 0.26355 0.941 1.0188 0.9205 3635659 CMLD6_000055 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D04 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.4945 0.8045 3635661 CMLD6_000056 CN(C)/C=N/c1cc(=O)n(Cc2ccccc2)c(=O)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D05 compound treatment 0.2 0.21064 0.6578 0.6 0.6149 2.0601 0.529 0.52555 1.8765 2.6526 0.9264 3635663 CMLD6_000057 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cc(OC)cc(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D06 compound treatment 0.294 0.30464 0.9514 0.333 0.3479 1.1656 0.2 0.19655 0.7018 1.6274 0.9803 3635665 CMLD6_000058 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D07 compound treatment 0.063 0.073639 0.23 0.6 0.6149 2.0601 0.8 0.79655 2.8441 2.9642 0.8423 3635667 CMLD6_000059 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cccc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D08 compound treatment 0.188 0.19864 0.6203 -0.067 -0.052096 -0.1745 -0.062 -0.06545 -0.2337 0.1225 0.1786 3635669 CMLD6_000060 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D09 compound treatment -0.294 -0.28336 -0.8849 -0.312 -0.2971 -0.9954 -0.133 -0.13645 -0.4872 -1.3669 -0.9638 3635671 CMLD6_000061 COc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccc(C)cc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 3635672 CMLD6_000062 COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3c(F)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D11 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.3152 -0.7533 3635673 CMLD6_000063 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(Cc4ccccc4)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D12 mock treatment 0.4 0.41064 1.2824 0.375 0.3899 1.3063 0.5 0.49655 1.773 2.5182 0.9882 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D13 compound treatment 0.5 0.51064 1.5947 0.333 0.3479 1.1656 0.8 0.79655 2.8441 3.2357 0.9344 3635674 CMLD6_000064 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D14 mock treatment 0.067 0.077639 0.2425 0.095 0.1099 0.3682 -0.062 -0.06545 -0.2337 0.2176 0.4362 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D15 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.1492 0.6213 1364812 CMLD6_000065 Oc1cc2oc3c(c(=O)oc4ccccc34)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D16 mock treatment -0.133 -0.12236 -0.3821 -0.197 -0.1821 -0.6101 0.2 0.19655 0.7018 -0.1677 -0.1668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D17 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 -0.235 -0.23845 -0.8514 -0.2343 -0.258 3635675 CMLD6_000066 CC(NC(=O)c1ccccc1)C(=O)OC(C)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D18 mock treatment 0.118 0.12864 0.4017 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 0.1453 0.3421 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D19 compound treatment 0.0 0.010639 0.0332 -0.467 -0.4521 -1.5147 -0.133 -0.13645 -0.4872 -1.1366 -0.7142 3635676 CMLD6_000067 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D20 mock treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.1968 0.504 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D21 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.333 0.32955 1.1767 0.9692 0.7649 3635678 CMLD6_000068 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D22 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2095 -0.8441 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D23 mock treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.2957 0.4237 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 D24 mock treatment 0.267 0.27764 0.867 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.7823 0.838 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E01 mock treatment -0.357 -0.34636 -1.0816 -0.167 -0.1521 -0.5096 -0.077 -0.08045 -0.2872 -1.0845 -0.882 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E02 mock treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.214 0.21055 0.7518 0.8795 0.9251 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E03 compound treatment 0.022 0.032639 0.1019 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.3784 0.658 3635680 CMLD6_000069 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E04 compound treatment -0.312 -0.30136 -0.9411 -0.286 -0.2711 -0.9082 -0.375 -0.37845 -1.3513 -1.8479 -0.9826 3635682 CMLD6_000070 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E05 compound treatment -0.179 -0.16836 -0.5258 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.013 0.0178 3635684 CMLD6_000071 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E06 compound treatment -0.667 -0.65636 -2.0497 -0.214 -0.1991 -0.667 -0.214 -0.21745 -0.7764 -2.0168 -0.8803 3635686 CMLD6_000072 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E07 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3197 -0.5386 3635688 CMLD6_000073 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E08 compound treatment -0.333 -0.32236 -1.0067 -0.467 -0.4521 -1.5147 -0.357 -0.36045 -1.287 -2.1988 -0.9869 3635690 CMLD6_000074 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E09 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.0444 0.8239 3635692 CMLD6_000075 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E10 compound treatment -0.143 -0.13236 -0.4134 -0.154 -0.1391 -0.466 -0.062 -0.06545 -0.2337 -0.6426 -0.9659 3635694 CMLD6_000076 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E11 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.0328 0.059 3635696 CMLD6_000077 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CCc5c[nH]c6ccccc56)/[C@]4(C)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E12 compound treatment -0.067 -0.056361 -0.176 -0.529 -0.5141 -1.7224 -0.062 -0.06545 -0.2337 -1.231 -0.7046 3635698 CMLD6_000078 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E13 compound treatment -0.35 -0.33936 -1.0598 -0.316 -0.3011 -1.0088 -0.2 -0.20345 -0.7264 -1.6137 -0.9878 3635700 CMLD6_000079 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E14 compound treatment -0.75 -0.73936 -2.3089 -0.714 -0.6991 -2.3422 -0.643 -0.64645 -2.3082 -4.018 -1.0 3635702 CMLD6_000080 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E15 compound treatment 0.429 0.43964 1.3729 0.385 0.3999 1.3398 0.385 0.38155 1.3623 2.3528 0.9999 3635704 CMLD6_000081 COCC/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(CC(=O)OC)C5=O)[C@@H]7[C@H]([C@H]3C)C(=O)N(CC(=O)OC)C7=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E16 compound treatment -0.467 -0.45636 -1.4252 -0.154 -0.1391 -0.466 -0.308 -0.31145 -1.112 -1.7339 -0.9288 3635706 CMLD6_000082 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E17 compound treatment -0.147 -0.13636 -0.4258 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.4846 0.4803 3635708 CMLD6_000083 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E18 compound treatment -0.059 -0.048361 -0.151 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.2182 0.5392 3635710 CMLD6_000084 Clc1ccc(cn1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E19 compound treatment -0.2 -0.18936 -0.5914 0.214 0.2289 0.7669 0.214 0.21055 0.7518 0.5354 0.4367 3635712 CMLD6_000085 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC5CC5)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E20 compound treatment -0.6 -0.58936 -1.8405 -0.933 -0.9181 -3.0759 -0.429 -0.43245 -1.5441 -3.73 -0.9557 3635714 CMLD6_000086 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E21 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.3192 0.5454 3635716 CMLD6_000087 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E22 compound treatment 0.286 0.29664 0.9264 0.231 0.2459 0.8239 0.308 0.30455 1.0874 1.6383 0.9935 3635718 CMLD6_000088 Clc1ccc(cn1)C2[C@H]3CN([C@H](c4ccccc4)C53CC2(C5)c6ccc(C#N)cc6)P(=O)(c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E23 mock treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.25 0.24655 0.8803 1.1597 0.967 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 E24 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.059 -0.06245 -0.223 0.0329 0.1014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F01 mock treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.4846 0.8261 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F02 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0582 0.1997 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F03 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.5 0.49655 1.773 1.2274 0.6604 3635720 CMLD6_000089 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F04 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 -0.208 -0.21145 -0.755 -0.2854 -0.3178 3635722 CMLD6_000090 Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F05 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.429 0.42555 1.5194 1.3392 0.7867 3635723 CMLD6_000091 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC(c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F06 compound treatment -0.4 -0.38936 -1.2159 0.286 0.3009 1.0081 -0.071 -0.07445 -0.2658 -0.2735 -0.1707 3635725 CMLD6_000092 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCOC)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F07 compound treatment -0.2 -0.18936 -0.5914 0.385 0.3999 1.3398 0.692 0.68855 2.4585 1.8515 0.647 3635727 CMLD6_000093 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1C/C=C/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F08 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4405 -0.5491 3635607 CMLD6_000094 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC5CC5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F09 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 -0.3029 -0.4576 3635729 CMLD6_000095 COC(=O)CC1Oc2cc3oc4c(c(=O)oc5ccccc45)c3cc2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F10 compound treatment -0.214 -0.20336 -0.6351 0.667 0.6819 2.2846 -0.067 -0.07045 -0.2515 0.8071 0.3385 3635730 CMLD6_000096 CCCN1[C@@H](C[C@@H]2CC[C@@H](O)C[C@@H]21)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F11 compound treatment 0.188 0.19864 0.6203 0.222 0.2369 0.7937 0.267 0.26355 0.941 1.3597 0.9863 3635732 CMLD6_000097 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(Cc5ccccc5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F12 mock treatment -0.056 -0.045361 -0.1417 -0.111 -0.096096 -0.3219 0.059 0.05555 0.1983 -0.1531 -0.3793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F13 compound treatment 0.667 0.67764 2.1162 0.643 0.6579 2.2042 0.429 0.42555 1.5194 3.3716 0.988 3635733 CMLD6_000098 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F14 mock treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.267 0.26355 0.941 0.8679 0.8036 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F15 compound treatment 0.438 0.44864 1.4011 0.133 0.1479 0.4955 -0.2 -0.20345 -0.7264 0.6756 0.4084 3635734 CMLD6_000099 COc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F16 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.5704 -0.774 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F17 compound treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.333 0.32955 1.1767 1.4179 0.8272 3635735 CMLD6_000100 OC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F18 mock treatment 0.133 0.14364 0.4486 0.429 0.4439 1.4872 0.077 0.07355 0.2626 1.2692 0.8056 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F19 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.3246 0.8611 3635736 CMLD6_000101 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(C)s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F20 mock treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 -0.118 -0.12145 -0.4336 -0.5428 -0.7831 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F21 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3635738 CMLD6_000102 OC(=O)c1cc(nc2ccccc12)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F22 mock treatment -0.067 -0.056361 -0.176 0.083 0.097904 0.328 -0.067 -0.07045 -0.2515 -0.0575 -0.1279 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F23 mock treatment 0.25 0.26064 0.8139 -0.034 -0.019096 -0.064 0.133 0.12955 0.4626 0.7001 0.746 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 F24 mock treatment -0.048 -0.037361 -0.1167 0.091 0.1059 0.3548 0.222 0.21855 0.7803 0.588 0.6797 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G01 mock treatment -0.111 -0.10036 -0.3134 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 -0.16 -0.3237 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G02 mock treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.3863 0.4408 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G03 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.118 0.11455 0.409 0.0424 0.0768 3635739 CMLD6_000103 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/Cc5ccccc5)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G04 compound treatment -0.812 -0.80136 -2.5026 -0.562 -0.5471 -1.8329 -0.857 -0.86045 -3.0723 -4.2769 -0.9796 3635741 CMLD6_000104 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6)c7ccc(cc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G05 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3891 0.7527 3635743 CMLD6_000105 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G06 compound treatment -0.937 -0.92636 -2.8929 -0.4 -0.3851 -1.2902 -0.214 -0.21745 -0.7764 -2.8634 -0.878 3635745 CMLD6_000106 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G07 compound treatment -0.312 -0.30136 -0.9411 -0.235 -0.2201 -0.7374 -0.167 -0.17045 -0.6086 -1.3205 -0.9843 3635747 CMLD6_000107 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G08 compound treatment -0.5 -0.48936 -1.5282 -0.562 -0.5471 -1.8329 -0.5 -0.50345 -1.7976 -2.9784 -0.9969 3635749 CMLD6_000108 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G09 compound treatment -0.133 -0.12236 -0.3821 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 -0.0543 -0.0869 3635751 CMLD6_000109 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G10 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 0.167 0.16355 0.584 0.6863 0.8504 3635753 CMLD6_000110 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G11 compound treatment -0.062 -0.051361 -0.1604 0.267 0.2819 0.9445 0.267 0.26355 0.941 0.996 0.7417 3635755 CMLD6_000111 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G12 compound treatment -0.5 -0.48936 -1.5282 -0.294 -0.2791 -0.9351 -0.556 -0.55945 -1.9975 -2.5755 -0.9598 3635757 CMLD6_000112 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G13 compound treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 0.333 0.32955 1.1767 1.0901 0.8494 3635759 CMLD6_000113 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G14 compound treatment -1.0 -0.98936 -3.0897 -0.733 -0.7181 -2.4058 -0.6 -0.60345 -2.1546 -4.4168 -0.9882 3635761 CMLD6_000114 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccc(C#N)cc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G15 compound treatment 0.176 0.18664 0.5829 4.2 4.2149 5.6875 0.0 -0.0034497 -0.0123 3.6131 0.632 3635763 CMLD6_000115 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G16 compound treatment -0.687 -0.67636 -2.1122 -0.5 -0.4851 -1.6252 -0.533 -0.53645 -1.9154 -3.2637 -0.9944 3635765 CMLD6_000116 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G17 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.917 -0.9593 3635767 CMLD6_000117 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(Cc5ccccc5)C(=O)[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G18 compound treatment -0.588 -0.57736 -1.803 -0.375 -0.3601 -1.2064 -0.357 -0.36045 -1.287 -2.4806 -0.9834 3635769 CMLD6_000118 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G19 compound treatment -0.235 -0.22436 -0.7007 -0.059 -0.044096 -0.1477 -0.154 -0.15745 -0.5622 -0.8144 -0.8946 3635771 CMLD6_000119 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G20 compound treatment -0.687 -0.67636 -2.1122 -0.812 -0.7971 -2.6705 -0.867 -0.87045 -3.108 -4.5557 -0.9882 3635773 CMLD6_000120 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(cc8)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G21 compound treatment -0.733 -0.72236 -2.2559 -0.857 -0.8421 -2.8213 -0.533 -0.53645 -1.9154 -4.0371 -0.9874 3635775 CMLD6_000121 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G22 compound treatment 0.182 0.19264 0.6016 0.083 0.097904 0.328 0.0 -0.0034497 -0.0123 0.5296 0.7728 3635777 CMLD6_000122 COC(=O)c1cccc(C#CC(NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G23 mock treatment 0.25 0.26064 0.8139 0.25 0.2649 0.8875 0.238 0.23455 0.8375 1.4658 0.9993 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 G24 mock treatment -0.059 -0.048361 -0.151 0.056 0.070904 0.2376 0.167 0.16355 0.584 0.3871 0.5971 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H01 mock treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.8259 0.9497 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H02 mock treatment 0.0 0.010639 0.0332 0.045 0.059904 0.2007 0.063 0.05955 0.2126 0.2578 0.8761 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H03 compound treatment 0.647 0.65764 2.0537 0.611 0.6259 2.097 0.375 0.37155 1.3266 3.1623 0.9818 3635778 CMLD6_000123 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H04 compound treatment -0.235 -0.22436 -0.7007 0.04 0.054904 0.1839 0.188 0.18455 0.6589 0.0821 0.0839 3635780 CMLD6_000124 Nc1cc(=O)[nH]c(=O)n1CC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H05 compound treatment 0.118 0.12864 0.4017 0.19 0.2049 0.6865 0.133 0.12955 0.4626 0.8953 0.9731 3635781 CMLD6_000125 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H06 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.2802 -0.7874 3635782 CMLD6_000126 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H07 compound treatment -0.375 -0.36436 -1.1379 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -1.1247 -0.8673 3635784 CMLD6_000127 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cc(F)ccc3F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H08 compound treatment -0.278 -0.26736 -0.8349 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.8402 -0.8874 3635785 CMLD6_000128 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(Cc5ccccc5)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H09 compound treatment 0.118 0.12864 0.4017 0.063 0.077904 0.261 0.467 0.46355 1.6551 1.3382 0.7766 3635787 CMLD6_000129 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H10 compound treatment -0.4 -0.38936 -1.2159 -0.214 -0.1991 -0.667 -0.067 -0.07045 -0.2515 -1.2324 -0.8743 3635788 CMLD6_000130 COC(=O)[C@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3c(F)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H11 compound treatment 0.278 0.28864 0.9014 0.333 0.3479 1.1656 0.059 0.05555 0.1983 1.3079 0.8797 3635789 CMLD6_000131 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(N)n(CC4CC4)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H12 mock treatment 0.071 0.081639 0.2549 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.4289 0.9982 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H13 compound treatment 0.412 0.42264 1.3199 0.467 0.4819 1.6145 0.786 0.78255 2.7941 3.3074 0.9486 3635790 CMLD6_000132 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H14 mock treatment -0.062 -0.051361 -0.1604 -0.053 -0.038096 -0.1276 0.2 0.19655 0.7018 0.2389 0.3267 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H15 compound treatment -0.118 -0.10736 -0.3353 -0.034 -0.019096 -0.064 0.2 0.19655 0.7018 0.1747 0.2238 3635791 CMLD6_000133 Cc1c(O)c(O)cc2c1oc3c2c(=O)oc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H16 mock treatment -0.312 -0.30136 -0.9411 -0.039 -0.024096 -0.0807 0.375 0.37155 1.3266 0.176 0.1081 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H17 compound treatment -0.588 -0.57736 -1.803 -0.476 -0.4611 -1.5448 -0.333 -0.33645 -1.2013 -2.6265 -0.987 3635792 CMLD6_000134 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H18 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1922 0.4158 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H19 compound treatment 0.176 0.18664 0.5829 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.6105 0.9075 3635793 CMLD6_000135 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H20 mock treatment -0.176 -0.16536 -0.5164 -0.25 -0.2351 -0.7876 0.067 0.06355 0.2269 -0.6219 -0.6419 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H21 compound treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.267 0.26355 0.941 0.8432 0.7195 1260538 CMLD6_000136 OC(=O)c1cc(nc2ccccc12)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H22 mock treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 0.067 0.06355 0.2269 -0.1837 -0.3968 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H23 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.0508 0.1905 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 H24 mock treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.6996 -0.9442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I01 mock treatment -0.353 -0.34236 -1.0692 -0.3 -0.2851 -0.9552 -0.167 -0.17045 -0.6086 -1.5201 -0.976 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I02 mock treatment 0.143 0.15364 0.4798 0.154 0.1689 0.5659 -0.071 -0.07445 -0.2658 0.4502 0.5713 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I03 compound treatment 0.467 0.47764 1.4916 0.231 0.2459 0.8239 0.357 0.35355 1.2624 2.0657 0.9741 3635795 CMLD6_000137 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I04 compound treatment -0.6 -0.58936 -1.8405 -0.154 -0.1391 -0.466 -0.154 -0.15745 -0.5622 -1.6562 -0.8365 3635797 CMLD6_000138 C(N1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I05 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0665 0.2195 3635799 CMLD6_000139 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I06 compound treatment -0.667 -0.65636 -2.0497 -0.101 -0.086096 -0.2884 -0.143 -0.14645 -0.5229 -1.6519 -0.7737 3635801 CMLD6_000140 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I07 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 -0.214 -0.21745 -0.7764 -0.1421 -0.1647 3635803 CMLD6_000141 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(C3=O)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I08 compound treatment -0.4 -0.38936 -1.2159 -0.714 -0.6991 -2.3422 -0.538 -0.54145 -1.9333 -3.1704 -0.9692 3635805 CMLD6_000142 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(cc6)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I09 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.333 0.32955 1.1767 0.8298 0.6518 3635807 CMLD6_000143 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CC(=O)OC)/[C@]4(C)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I10 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 -0.154 -0.15745 -0.5622 -0.674 -0.9247 3635809 CMLD6_000144 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(Cl)nc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I11 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.0649 0.2379 3635811 CMLD6_000145 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(Cc5ccccc5)C4=O)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I12 compound treatment -0.667 -0.65636 -2.0497 -0.889 -0.8741 -2.9285 -0.625 -0.62845 -2.2439 -4.1697 -0.988 3635813 CMLD6_000146 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I13 compound treatment 0.071 0.081639 0.2549 0.25 0.2649 0.8875 -0.267 -0.27045 -0.9657 0.1021 0.0764 3635815 CMLD6_000147 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I14 compound treatment -0.5 -0.48936 -1.5282 -0.385 -0.3701 -1.2399 -0.5 -0.50345 -1.7976 -2.636 -0.989 3635817 CMLD6_000148 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I15 compound treatment 0.2 0.21064 0.6578 0.231 0.2459 0.8239 0.154 0.15055 0.5375 1.1658 0.9851 3635819 CMLD6_000149 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I16 compound treatment -0.375 -0.36436 -1.1379 -0.231 -0.2161 -0.724 -0.214 -0.21745 -0.7764 -1.5232 -0.9788 3635821 CMLD6_000150 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8cccnc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I17 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 0.154 0.15055 0.5375 0.093 0.1551 3635823 CMLD6_000151 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I18 compound treatment -0.6 -0.58936 -1.8405 -0.079 -0.064096 -0.2147 -0.214 -0.21745 -0.7764 -1.6349 -0.8137 3635825 CMLD6_000152 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I19 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 0.2897 0.5337 3635827 CMLD6_000153 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I20 compound treatment -0.533 -0.52236 -1.6313 -0.5 -0.4851 -1.6252 -0.5 -0.50345 -1.7976 -2.918 -0.9989 3635829 CMLD6_000154 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I21 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.333 0.32955 1.1767 1.1054 0.8506 3635831 CMLD6_000155 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccccc3OC(=O)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I22 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.154 0.15055 0.5375 0.8928 0.9988 3635833 CMLD6_000156 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I23 mock treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 -0.067 -0.07045 -0.2515 0.2654 0.4539 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 I24 mock treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 -0.0409 -0.0704 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J01 mock treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.214 0.21055 0.7518 1.1726 0.8056 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J02 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J03 compound treatment -0.25 -0.23936 -0.7475 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 -0.3929 -0.4076 3635834 CMLD6_000157 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J04 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 0.1969 0.2032 3635836 CMLD6_000158 Cn1c(N)cc(=O)n(Cc2ccccc2)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J05 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.3414 0.4731 3635837 CMLD6_000159 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J06 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 3635838 CMLD6_000160 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J07 compound treatment 0.462 0.47264 1.476 0.0 0.014904 0.0499 0.313 0.30955 1.1053 1.5191 0.8235 3635840 CMLD6_000161 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cc(OC)cc(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J08 compound treatment -0.25 -0.23936 -0.7475 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -1.0915 -0.9895 3635841 CMLD6_000162 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CC(=O)OC)C(=O)[C@]4(C)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J09 compound treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.267 0.26355 0.941 1.1937 0.9626 3635843 CMLD6_000163 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccccc4)c(N)n(Cc5ccccc5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J10 compound treatment 0.235 0.24564 0.7671 0.038 0.052904 0.1772 0.333 0.32955 1.1767 1.2246 0.8649 3635844 CMLD6_000164 CCCN1[C@@H](C[C@]2(O)[C@H]1C[C@H](O)[C@H](O)[C@@H]2O)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J11 compound treatment 0.267 0.27764 0.867 0.059 0.073904 0.2476 0.267 0.26355 0.941 1.1868 0.9106 3635846 CMLD6_000165 Cn1c(N)c(C(=O)COC(=O)c2ccnc3ccccc23)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J12 mock treatment 0.0 0.010639 0.0332 0.069 0.083904 0.2811 0.05 0.04655 0.1662 0.2774 0.8452 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J13 compound treatment 0.313 0.32364 1.0107 0.308 0.3229 1.0818 0.087 0.08355 0.2983 1.3803 0.914 3635847 CMLD6_000166 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1CC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J14 mock treatment 0.188 0.19864 0.6203 0.214 0.2289 0.7669 0.133 0.12955 0.4626 1.068 0.9803 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J15 compound treatment 0.059 0.069639 0.2175 0.214 0.2289 0.7669 -0.25 -0.25345 -0.905 0.0459 0.038 1951970 CMLD6_000167 Cc1ccc2oc(=O)c3c4cc(O)c(O)cc4oc3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J16 mock treatment -0.056 -0.045361 -0.1417 0.063 0.077904 0.261 0.286 0.28255 1.0089 0.6514 0.6194 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J17 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 -0.133 -0.13645 -0.4872 -0.6201 -0.7857 3635849 CMLD6_000168 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J18 mock treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.8336 0.9538 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J19 compound treatment 0.429 0.43964 1.3729 0.4 0.4149 1.3901 0.615 0.61155 2.1836 2.8559 0.9747 3635851 CMLD6_000169 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J20 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.071 0.06755 0.2412 -0.0545 -0.1234 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J21 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.0241 0.0629 1191854 CMLD6_000170 OC(=O)c1cc(nc2ccccc12)C3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J22 mock treatment -0.125 -0.11436 -0.3571 0.048 0.062904 0.2107 0.0 -0.0034497 -0.0123 -0.0916 -0.2209 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 J24 mock treatment 0.25 0.26064 0.8139 0.161 0.1759 0.5893 0.1 0.09655 0.3447 1.0092 0.95 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K01 mock treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.2 0.19655 0.7018 0.5557 0.6508 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K02 mock treatment 0.118 0.12864 0.4017 0.143 0.1579 0.529 -0.062 -0.06545 -0.2337 0.4024 0.5715 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K03 compound treatment 0.059 0.069639 0.2175 -0.125 -0.1101 -0.3689 0.176 0.17255 0.6161 0.2683 0.3576 3635853 CMLD6_000171 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K04 compound treatment -0.812 -0.80136 -2.5026 -0.706 -0.6911 -2.3154 -1.0 -1.0034 -3.5829 -4.8502 -0.9807 3635855 CMLD6_000172 CN1C[C@@H]2C(c3ccc(cc3)C(F)(F)F)C4(CC2(C4)[C@H]1c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K05 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.4369 0.8211 3635857 CMLD6_000173 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\Cc5ccccc5)/[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K06 compound treatment -0.529 -0.51836 -1.6188 -0.125 -0.1101 -0.3689 -0.2 -0.20345 -0.7264 -1.567 -0.8647 3635859 CMLD6_000174 Clc1ccc(cn1)C2[C@H]3CN(Cc4ccc(cc4)c5ccccc5)[C@H](c6ccccc6)C73CC2(C7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K07 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 -0.143 -0.14645 -0.5229 -0.8071 -0.9808 3635861 CMLD6_000175 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K08 compound treatment -0.687 -0.67636 -2.1122 -0.5 -0.4851 -1.6252 -0.643 -0.64645 -2.3082 -3.4904 -0.99 3635863 CMLD6_000176 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K09 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0755 0.2568 3635865 CMLD6_000177 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(C3=O)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K10 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 0.167 0.16355 0.584 0.2246 0.3578 3635867 CMLD6_000178 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K11 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.038 0.0696 3635869 CMLD6_000179 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/Cc6ccccc6)C1=O)C(=O)N(C3=O)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K12 compound treatment -0.75 -0.73936 -2.3089 -0.824 -0.8091 -2.7107 -0.562 -0.56545 -2.019 -4.0637 -0.9928 3635871 CMLD6_000180 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K13 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.3246 0.8611 3635873 CMLD6_000181 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K14 compound treatment -0.25 -0.23936 -0.7475 0.071 0.085904 0.2878 -0.267 -0.27045 -0.9657 -0.8229 -0.6559 3635875 CMLD6_000182 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6ccc(C#N)cc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K15 compound treatment 0.059 0.069639 0.2175 0.158 0.1729 0.5793 0.235 0.23155 0.8268 0.9373 0.9077 3635877 CMLD6_000183 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCOC)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K16 compound treatment -0.235 -0.22436 -0.7007 -0.118 -0.1031 -0.3454 -0.333 -0.33645 -1.2013 -1.2975 -0.9055 3635879 CMLD6_000184 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K17 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 0.067 0.06355 0.2269 -0.3742 -0.5546 3635881 CMLD6_000185 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K18 compound treatment -0.937 -0.92636 -2.8929 -0.5 -0.4851 -1.6252 -0.267 -0.27045 -0.9657 -3.1661 -0.9162 3635883 CMLD6_000186 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K19 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.1738 -0.5366 3635885 CMLD6_000187 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)O/C(=N\CC5CC5)/[C@]4(Cc6ccccc6)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K20 compound treatment -0.312 -0.30136 -0.9411 -0.375 -0.3601 -1.2064 -0.429 -0.43245 -1.5441 -2.1314 -0.9805 3635887 CMLD6_000188 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccc(Cl)nc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K21 compound treatment -0.375 -0.36436 -1.1379 -0.375 -0.3601 -1.2064 -0.133 -0.13645 -0.4872 -1.6348 -0.9458 3635889 CMLD6_000189 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K22 compound treatment -0.091 -0.080361 -0.251 -0.167 -0.1521 -0.5096 -0.154 -0.15745 -0.5622 -0.7637 -0.9556 3635891 CMLD6_000190 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K23 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.0546 -0.1304 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 K24 mock treatment -0.125 -0.11436 -0.3571 0.118 0.1329 0.4453 -0.059 -0.06245 -0.223 -0.0779 -0.127 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L01 mock treatment -0.059 -0.048361 -0.151 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1763 0.3579 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L02 mock treatment 0.25 0.26064 0.8139 -0.056 -0.041096 -0.1377 -0.143 -0.14645 -0.5229 0.0885 0.0906 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L03 compound treatment 0.222 0.23264 0.7265 0.8 0.8149 2.7302 0.75 0.74655 2.6656 3.5347 0.91 3635892 CMLD6_000191 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(cc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L04 compound treatment -0.133 -0.12236 -0.3821 -0.147 -0.1321 -0.4426 -0.25 -0.25345 -0.905 -0.9986 -0.9269 3635894 CMLD6_000192 CN(C)/C=N/c1cc(=O)n(C)c(=O)n1CC2CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L05 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.133 0.12955 0.4626 0.5298 0.9399 3635896 CMLD6_000193 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L06 compound treatment -0.118 -0.10736 -0.3353 -0.35 -0.3351 -1.1227 0.0 -0.0034497 -0.0123 -0.8489 -0.7244 3635897 CMLD6_000194 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C3=O)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L07 compound treatment -0.118 -0.10736 -0.3353 0.053 0.067904 0.2275 -0.062 -0.06545 -0.2337 -0.1971 -0.4215 3635899 CMLD6_000195 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L08 compound treatment -0.294 -0.28336 -0.8849 -0.187 -0.1721 -0.5766 -0.125 -0.12845 -0.4586 -1.1086 -0.9628 3635901 CMLD6_000196 CCCN1[C@@H](C[C@H]2CC[C@H](O)C[C@H]21)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L09 compound treatment -0.059 -0.048361 -0.151 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.0485 0.089 3635902 CMLD6_000197 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L10 compound treatment 0.375 0.38564 1.2043 0.533 0.5479 1.8356 0.438 0.43455 1.5516 2.6509 0.9861 3635903 CMLD6_000198 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)N4CCN(C)CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L11 compound treatment 0.267 0.27764 0.867 0.25 0.2649 0.8875 0.188 0.18455 0.6589 1.3934 0.9919 3635905 CMLD6_000199 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(N)n(Cc5ccccc5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L12 mock treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.3217 -0.7868 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L13 compound treatment 0.4 0.41064 1.2824 0.4 0.4149 1.3901 0.133 0.12955 0.4626 1.81 0.9296 3635906 CMLD6_000200 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L14 mock treatment 0.267 0.27764 0.867 0.263 0.2779 0.9311 0.067 0.06355 0.2269 1.1691 0.9047 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L15 compound treatment -0.222 -0.21136 -0.6601 -0.15 -0.1351 -0.4526 -0.187 -0.19045 -0.68 -1.035 -0.9855 3635907 CMLD6_000201 Cc1ccc2oc(=O)c3c4cc(O)c(O)c(C)c4oc3c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L16 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.067 0.06355 0.2269 -0.0337 -0.0827 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L17 compound treatment -0.687 -0.67636 -2.1122 -0.35 -0.3351 -1.1227 -0.312 -0.31545 -1.1263 -2.5179 -0.9523 3635908 CMLD6_000202 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L18 mock treatment -0.176 -0.16536 -0.5164 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.5995 -0.8262 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L19 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 0.333 0.32955 1.1767 0.4063 0.3305 3635910 CMLD6_000203 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L20 mock treatment -0.312 -0.30136 -0.9411 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.8934 -0.845 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L21 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.125 0.12155 0.434 -0.0419 -0.0604 3635912 CMLD6_000204 NC(=O)NCC1CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L22 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.4569 -0.9442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L23 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 L24 mock treatment -0.067 -0.056361 -0.176 -0.176 -0.1611 -0.5397 -0.125 -0.12845 -0.4586 -0.678 -0.929 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M01 mock treatment -0.294 -0.28336 -0.8849 -0.077 -0.062096 -0.208 -0.333 -0.33645 -1.2013 -1.3246 -0.8793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M02 mock treatment 0.071 0.081639 0.2549 0.154 0.1689 0.5659 -0.071 -0.07445 -0.2658 0.3204 0.4746 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M03 compound treatment 0.467 0.47764 1.4916 0.462 0.4769 1.5978 0.077 0.07355 0.2626 1.9353 0.8791 3635913 CMLD6_000205 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M04 compound treatment -0.562 -0.55136 -1.7218 -0.214 -0.1991 -0.667 -0.2 -0.20345 -0.7264 -1.7986 -0.9064 3635915 CMLD6_000206 FC(F)(F)c1ccc(cc1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M05 compound treatment 0.429 0.43964 1.3729 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.9633 0.6846 3635917 CMLD6_000207 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/Cc6ccccc6)C1=O)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M06 compound treatment -0.24 -0.22936 -0.7163 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.6684 -0.8004 3635919 CMLD6_000208 Clc1ccc(cn1)C2[C@H]3CN(Cc4cccnc4)[C@H](c5ccccc5)C63CC2(C6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M07 compound treatment -0.125 -0.11436 -0.3571 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.0921 0.1443 3635921 CMLD6_000209 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CC6CC6)C1=O)C(=O)N(C3=O)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M08 compound treatment -0.818 -0.80736 -2.5213 -0.733 -0.7181 -2.4058 -0.643 -0.64645 -2.3082 -4.1773 -0.9993 3635923 CMLD6_000210 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(cc7)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M09 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.267 0.26355 0.941 1.3843 0.9546 3635925 CMLD6_000211 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/CC(=O)OC)C1=O)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M10 compound treatment -0.071 -0.060361 -0.1885 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.5011 -0.7227 3635927 CMLD6_000212 CN1C[C@@H]2C(c3ccccc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M11 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.1871 0.3726 3635929 CMLD6_000213 COCC/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M12 compound treatment -0.733 -0.72236 -2.2559 -0.812 -0.7971 -2.6705 -0.4 -0.40345 -1.4405 -3.6759 -0.9722 3635931 CMLD6_000214 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M13 compound treatment -0.111 -0.10036 -0.3134 0.867 0.8819 2.9546 0.5 0.49655 1.773 2.5485 0.7366 3635933 CMLD6_000215 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N(C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M14 compound treatment -0.333 -0.32236 -1.0067 -0.077 -0.062096 -0.208 -0.286 -0.28945 -1.0335 -1.298 -0.8905 3635935 CMLD6_000216 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7ccc(C#N)cc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M15 compound treatment 0.5 0.51064 1.5947 0.429 0.4439 1.4872 0.077 0.07355 0.2626 1.9309 0.8792 3635937 CMLD6_000217 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC(=O)OC)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M16 compound treatment 0.0 0.010639 0.0332 0.231 0.2459 0.8239 0.308 0.30455 1.0874 1.1226 0.8227 3635939 CMLD6_000218 CN1C[C@@H]2C(c3ccc(Cl)nc3)C4(CC2(C4)[C@H]1c5ccccc5)c6cccnc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M17 compound treatment -0.059 -0.048361 -0.151 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.3783 0.6253 3635941 CMLD6_000219 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CC5CC5)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M18 compound treatment -0.467 -0.45636 -1.4252 -0.429 -0.4141 -1.3873 -0.333 -0.33645 -1.2013 -2.3174 -0.9973 3635943 CMLD6_000220 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M19 compound treatment 0.2 0.21064 0.6578 0.071 0.085904 0.2878 0.077 0.07355 0.2626 0.6976 0.9124 3635945 CMLD6_000221 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M20 compound treatment -0.136 -0.12536 -0.3915 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.5912 -0.806 3635947 CMLD6_000222 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(CC5CCCCC5)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M21 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 -0.267 -0.27045 -0.9657 -1.1362 -0.9393 3635949 CMLD6_000223 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M22 compound treatment 0.214 0.22464 0.7015 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.2894 0.3984 3635951 CMLD6_000224 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccccc3OS(=O)(=O)c4ccc(C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M23 mock treatment 0.143 0.15364 0.4798 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.8147 0.9999 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 M24 mock treatment -0.133 -0.12236 -0.3821 -0.125 -0.1101 -0.3689 -0.133 -0.13645 -0.4872 -0.7149 -0.9919 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N01 mock treatment -0.267 -0.25636 -0.8006 -0.154 -0.1391 -0.466 -0.286 -0.28945 -1.0335 -1.328 -0.9568 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N02 mock treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.5938 0.951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N03 compound treatment 0.313 0.32364 1.0107 0.571 0.5859 1.963 0.357 0.35355 1.2624 2.4457 0.9616 3635952 CMLD6_000225 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1Cc3ccc(C)s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N04 compound treatment 0.4 0.41064 1.2824 0.333 0.3479 1.1656 0.357 0.35355 1.2624 2.1422 0.9992 3635953 CMLD6_000226 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N05 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.2061 0.3896 3635954 CMLD6_000227 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N06 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.0141 -0.0204 3635955 CMLD6_000228 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(C)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N07 compound treatment -0.071 -0.060361 -0.1885 0.214 0.2289 0.7669 0.308 0.30455 1.0874 0.9618 0.7156 3635957 CMLD6_000229 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC(c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N08 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.0324 0.0866 3635958 CMLD6_000230 COC(=O)[C@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N09 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.1449 0.3203 3635960 CMLD6_000231 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N10 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.467 0.46355 1.6551 1.3744 0.7886 3635961 CMLD6_000232 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3cccnc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N11 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 3635962 CMLD6_000233 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)c4ccco4)c(=O)n(Cc5ccccc5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N12 mock treatment -0.333 -0.32236 -1.0067 -0.4 -0.3851 -1.2902 -0.25 -0.25345 -0.905 -1.8486 -0.9885 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N13 compound treatment 0.375 0.38564 1.2043 0.286 0.3009 1.0081 0.133 0.12955 0.4626 1.5444 0.9433 3635963 CMLD6_000234 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N14 mock treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.067 0.06355 0.2269 1.0928 0.8921 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N15 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.5172 0.7562 1220814 CMLD6_000235 CC1(C)CC(=O)c2c(C1)oc3cc(O)c(O)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N16 mock treatment -0.333 -0.32236 -1.0067 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.971 -0.8562 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N17 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 -0.0616 -0.1287 3635964 CMLD6_000236 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(C)s3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N18 mock treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.286 0.28255 1.0089 1.1469 0.9368 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N19 compound treatment 0.643 0.65364 2.0412 0.714 0.7289 2.442 0.667 0.66355 2.3692 3.9563 0.9971 3635965 CMLD6_000237 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N20 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N21 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.357 0.35355 1.2624 1.1158 0.7928 3635966 CMLD6_000238 CN(C)/C=N/c1cc(=O)[nH]c(=O)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N22 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.1807 -0.3832 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 N24 mock treatment 0.0 0.010639 0.0332 -0.273 -0.2581 -0.8647 -0.167 -0.17045 -0.6086 -0.8314 -0.7859 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O01 mock treatment -0.2 -0.18936 -0.5914 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.8729 -0.8054 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O02 mock treatment 0.063 0.073639 0.23 -0.143 -0.1281 -0.4292 0.286 0.28255 1.0089 0.4675 0.4173 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O03 compound treatment 0.176 0.18664 0.5829 0.056 0.070904 0.2376 0.188 0.18455 0.6589 0.8541 0.9373 3635968 CMLD6_000239 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)N(CC(=O)OC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O04 compound treatment -0.647 -0.63636 -1.9873 -0.412 -0.3971 -1.3304 0.0 -0.0034497 -0.0123 -1.9226 -0.8039 3635970 CMLD6_000240 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(cc4)C(F)(F)F)C5(CC3(C5)[C@H]2c6ccccc6)c7ccccc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O05 compound treatment -0.167 -0.15636 -0.4883 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.8819 -0.9184 3635972 CMLD6_000241 CCN1C(=O)[C@@H]2CCC3=C(CC)C(=O)N4C(=O)N(CCOC)C(=O)[C@]4(Cc5ccccc5)[C@@H]3[C@@H]2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O06 compound treatment -0.647 -0.63636 -1.9873 -0.222 -0.2071 -0.6938 -0.267 -0.27045 -0.9657 -2.1055 -0.9092 3635974 CMLD6_000242 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(C)[C@@H]3c5ccccc5)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O07 compound treatment -0.059 -0.048361 -0.151 0.176 0.1909 0.6396 0.188 0.18455 0.6589 0.6625 0.7119 3635976 CMLD6_000243 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N(C(=O)O\C4=N/Cc5ccccc5)C1=O)C(=O)N(C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O08 compound treatment -0.4 -0.38936 -1.2159 -0.687 -0.6721 -2.2517 -0.643 -0.64645 -2.3082 -3.3347 -0.9676 3635978 CMLD6_000244 COC(=O)c1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)c6ccccc6)[C@@H]3c7ccccc7)c8ccc(cc8)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O09 compound treatment 0.067 0.077639 0.2425 -0.312 -0.2971 -0.9954 -0.133 -0.13645 -0.4872 -0.716 -0.6311 3635980 CMLD6_000245 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCc5c[nH]c6ccccc56)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O10 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 0.214 0.21055 0.7518 0.3215 0.4089 3635982 CMLD6_000246 C(C1CCCCC1)N2C[C@@H]3C(c4ccccc4)C5(CC3(C5)[C@H]2c6ccccc6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O11 compound treatment -0.125 -0.11436 -0.3571 -0.333 -0.3181 -1.0657 -0.25 -0.25345 -0.905 -1.344 -0.9314 3635984 CMLD6_000247 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)N(C3=O)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O12 compound treatment -0.176 -0.16536 -0.5164 -0.353 -0.3381 -1.1327 -0.471 -0.47445 -1.694 -1.9302 -0.9181 3635986 CMLD6_000248 N#Cc1ccc(cc1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O13 compound treatment 0.067 0.077639 0.2425 0.231 0.2459 0.8239 0.385 0.38155 1.3623 1.4022 0.8707 3635988 CMLD6_000249 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CCc6c[nH]c7ccccc67)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O14 compound treatment -0.294 -0.28336 -0.8849 -0.4 -0.3851 -1.2902 -0.5 -0.50345 -1.7976 -2.2936 -0.9625 3635990 CMLD6_000250 FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C5(CC3(C5)[C@H]2c6ccccc6)c7ccc(C#N)cc7)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O15 compound treatment 0.235 0.24564 0.7671 0.167 0.1819 0.6094 -0.111 -0.11445 -0.4086 0.5588 0.5264 3635992 CMLD6_000251 COC(=O)C/N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@]21Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O16 compound treatment 0.353 0.36364 1.1356 0.235 0.2499 0.8373 0.063 0.05955 0.2126 1.2618 0.8843 3635994 CMLD6_000252 Clc1ccc(cn1)C2[C@H]3CN(CC4CCCCC4)[C@H](c5ccccc5)C63CC2(C6)c7cccnc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O17 compound treatment -0.222 -0.21136 -0.6601 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 -0.2452 -0.3478 3635996 CMLD6_000253 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(Cc5ccccc5)N1C(=O)O\C4=N/CC6CC6)C(=O)NC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O18 compound treatment -0.375 -0.36436 -1.1379 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.877 -0.7332 3635998 CMLD6_000254 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5cccnc5)[C@@H]3c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O19 compound treatment -0.187 -0.17636 -0.5508 -0.187 -0.1721 -0.5766 0.067 0.06355 0.2269 -0.5199 -0.6271 3636000 CMLD6_000255 CCN(CC)C(=O)OC1=C(CC)C2=CC[C@@H]3[C@H]([C@H]2[C@]/4(C)N1C(=O)O\C4=N/CCOC)C(=O)N(CC)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O20 compound treatment -0.625 -0.61436 -1.9186 -0.75 -0.7351 -2.4628 -0.733 -0.73645 -2.6295 -4.0477 -0.9917 3636002 CMLD6_000256 COC(=O)c1cccc(c1)C2(CC34C2)C([C@H]4CN(Cc5ccc(cc5)C(F)(F)F)[C@@H]3c6ccccc6)c7ccc(Cl)nc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O21 compound treatment 0.267 0.27764 0.867 0.313 0.3279 1.0986 0.467 0.46355 1.6551 2.0904 0.9644 3636004 CMLD6_000257 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc3ccc(cc3)N4CCN(C)CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O22 compound treatment 0.071 0.081639 0.2549 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.1344 0.9043 3636006 CMLD6_000258 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)N4CCN(C)CC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O23 mock treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.5508 -0.9891 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 O24 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.3232 -0.6657 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P01 mock treatment 0.333 0.34364 1.0731 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 0.6089 0.4801 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P02 mock treatment 0.0 0.010639 0.0332 -0.368 -0.3531 -1.183 -0.067 -0.07045 -0.2515 -0.809 -0.6687 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P03 compound treatment 0.813 0.82364 2.5721 0.75 0.7649 2.5627 0.4 0.39655 1.4159 3.782 0.9705 3636007 CMLD6_000259 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1C/C=C/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P04 compound treatment 0.389 0.39964 1.248 0.6 0.6149 2.0601 0.25 0.24655 0.8803 2.4182 0.943 3636008 CMLD6_000260 OC(=O)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P05 compound treatment 0.176 0.18664 0.5829 0.056 0.070904 0.2376 0.467 0.46355 1.6551 1.4292 0.8071 3636009 CMLD6_000261 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3ccc(cc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P06 compound treatment -0.235 -0.22436 -0.7007 -0.167 -0.1521 -0.5096 -0.125 -0.12845 -0.4586 -0.9635 -0.9829 3636010 CMLD6_000262 CCC1=C2CC[C@@H]3[C@H]([C@H]2[C@]4(Cc5ccccc5)N(C(=O)N(CC(=O)OC)C4=O)C1=O)C(=O)N(C3=O)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P07 compound treatment -0.25 -0.23936 -0.7475 -0.333 -0.3181 -1.0657 0.0 -0.0034497 -0.0123 -1.054 -0.8096 3636012 CMLD6_000263 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1Cc3c(F)cccc3Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P08 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.313 0.30955 1.1053 0.4608 0.3963 3636014 CMLD6_000264 COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1CC3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P09 compound treatment 0.294 0.30464 0.9514 -0.118 -0.1031 -0.3454 0.2 0.19655 0.7018 0.755 0.613 3636015 CMLD6_000265 Cn1c(=O)c(C(=O)COC(=O)c2cc(nc3ccccc23)C(F)(F)F)c(N)n(Cc4ccccc4)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P10 compound treatment -0.6 -0.58936 -1.8405 -0.467 -0.4521 -1.5147 -0.6 -0.60345 -2.1546 -3.1811 -0.99 3636016 CMLD6_000266 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc3ccc(cc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P11 compound treatment 0.063 0.073639 0.23 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.2072 -0.3338 3636017 CMLD6_000267 Cn1c(N)c(C(=O)COC(=O)c2cc(nc3ccccc23)C4CC4)c(=O)n(Cc5ccccc5)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P12 mock treatment -0.333 -0.32236 -1.0067 -0.471 -0.4561 -1.5281 -0.25 -0.25345 -0.905 -1.9859 -0.9728 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P13 compound treatment 0.6 0.61064 1.907 0.688 0.7029 2.3549 0.267 0.26355 0.941 3.0039 0.9467 3636018 CMLD6_000268 CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F)c(=O)n(C)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P14 mock treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0187 -0.0277 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P15 compound treatment -0.125 -0.11436 -0.3571 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.3992 -0.8299 3636019 CMLD6_000269 CC1(C)CC(=O)c2c(C1)oc3cc4OCOc4cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P16 mock treatment -0.263 -0.25236 -0.7881 -0.474 -0.4591 -1.5381 -0.471 -0.47445 -1.694 -2.3211 -0.9591 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P17 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 0.104 0.1902 3636020 CMLD6_000270 COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P18 mock treatment -0.278 -0.26736 -0.8349 -0.158 -0.1431 -0.4794 -0.125 -0.12845 -0.4586 -1.0236 -0.9599 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P19 compound treatment 0.118 0.12864 0.4017 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.362 0.7753 3636022 CMLD6_000271 COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P20 mock treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.4486 -0.7201 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P21 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.1796 -0.8487 3636023 CMLD6_000272 CN(C)/C=N/c1cc(=O)n(C)c(=O)n1Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P22 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.3186 -0.9822 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P23 mock treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 0.1408 0.3427 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2434 P24 mock treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 -0.187 -0.19045 -0.68 -0.5795 -0.8074 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A01 compound treatment -0.154 -0.14336 -0.4477 -0.167 -0.1521 -0.5096 -0.231 -0.23445 -0.8371 -1.036 -0.9615 3652636 Neuro1_000001 [O-][N+](=O)c1cccc(c1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A02 compound treatment -0.071 -0.060361 -0.1885 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 -0.5308 -0.8944 1542244 Neuro1_000002 CCCOc1ccc(cc1)c2nc(N(CC)CC)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A03 compound treatment 0.571 0.58164 1.8164 0.231 0.2459 0.8239 0.167 0.16355 0.584 1.8615 0.8957 3652637 Neuro1_000003 [O-][N+](=O)c1cccc(c1)c2nc(Nc3ccccc3F)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A04 compound treatment 1.077 1.0876 3.2757 0.231 0.2459 0.8239 0.071 0.06755 0.2412 2.5061 0.7401 3652638 Neuro1_000004 CC1CCN(CC1)c2nc(nc3ccccc23)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A05 compound treatment 0.357 0.36764 1.1481 -0.231 -0.2161 -0.724 -0.357 -0.36045 -1.287 -0.4982 -0.2663 1701346 Neuro1_000005 Cc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A06 compound treatment 1.313 1.3236 3.5963 1.4 1.4149 3.9813 0.438 0.43455 1.5516 5.2708 0.9437 3652639 Neuro1_000006 Oc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A07 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 -0.214 -0.21745 -0.7764 -0.5492 -0.6827 1677893 Neuro1_000007 Fc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A08 compound treatment 0.333 0.34364 1.0731 1.071 1.0859 3.5184 0.923 0.91955 3.2833 4.5465 0.9221 3652641 Neuro1_000008 COc1cccc2c(NCCCN3CCCC3=O)nc(nc12)C(Cl)(Cl)Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A09 compound treatment 0.214 0.22464 0.7015 0.143 0.1579 0.529 0.214 0.21055 0.7518 1.1445 0.9897 1486822 Neuro1_000009 Cc1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A10 compound treatment 1.385 1.3956 3.6826 -0.231 -0.2161 -0.724 1.462 1.4586 4.2688 4.1727 0.7341 3652642 Neuro1_000010 COc1ccc(Cl)cc1Nc2nc(N)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A11 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.8 0.79655 2.8441 1.4493 0.5078 1143772 Neuro1_000011 COc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A12 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.25 0.24655 0.8803 0.4421 0.495 3652643 Neuro1_000012 C(N1CCN(CC1)c2nc(NC3CCCCC3)c4ccccc4n2)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A13 compound treatment -0.231 -0.22036 -0.6882 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3756 -0.5443 1462125 Neuro1_000013 C(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A14 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.5938 0.951 3652644 Neuro1_000014 COc1ccc(Cl)cc1Nc2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A15 compound treatment 0.357 0.36764 1.1481 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.6846 0.5957 1523378 Neuro1_000015 CCN(CC)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A16 compound treatment 0.063 0.073639 0.23 -0.154 -0.1391 -0.466 -0.286 -0.28945 -1.0335 -0.733 -0.6336 3652645 Neuro1_000016 Oc1ccccc1Nc2nc(NC3CCCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A17 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.3821 -0.7552 1312582 Neuro1_000017 Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A18 compound treatment 0.143 0.15364 0.4798 -0.286 -0.2711 -0.9082 -0.312 -0.31545 -1.1263 -0.8977 -0.5889 3652646 Neuro1_000018 Fc1ccccc1c2nc(NCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A19 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 -0.0687 -0.0974 1480295 Neuro1_000019 CN(C)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A20 compound treatment -0.133 -0.12236 -0.3821 -0.4 -0.3851 -1.2902 0.357 0.35355 1.2624 -0.2367 -0.1283 3652647 Neuro1_000020 CN1CCN(CC1)c2nc(Nc3ccc(Br)cc3)nc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A21 compound treatment -0.357 -0.34636 -1.0816 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.5971 -0.9909 1670841 Neuro1_000021 COc1cccc(Nc2ncnc3ccc(Br)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A22 compound treatment 0.357 0.36764 1.1481 0.214 0.2289 0.7669 0.222 0.21855 0.7803 1.5562 0.9812 3652648 Neuro1_000022 [O-][N+](=O)c1cccc(c1)c2nc(Nc3cccc(Cl)c3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A23 mock treatment -0.067 -0.056361 -0.176 0.111 0.1259 0.4218 0.133 0.12955 0.4626 0.409 0.6289 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 A24 mock treatment -0.556 -0.54536 -1.7031 -0.562 -0.5471 -1.8329 -0.375 -0.37845 -1.3513 -2.8217 -0.9923 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B01 compound treatment -0.467 -0.45636 -1.4252 -0.333 -0.3181 -1.0657 -0.333 -0.33645 -1.2013 -2.1317 -0.9928 3652649 Neuro1_000023 CCN(CC)CCNc1nc(nc2ccccc12)c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B02 compound treatment 0.533 0.54364 1.6977 -0.286 -0.2711 -0.9082 0.2 0.19655 0.7018 0.861 0.4201 1202518 Neuro1_000024 COc1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B03 compound treatment 0.933 0.94364 2.9469 0.929 0.9439 3.1624 0.267 0.26355 0.941 4.0705 0.9201 3652650 Neuro1_000025 [O-][N+](=O)c1cccc(c1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B04 compound treatment 1.444 1.4546 3.7497 1.0 1.0149 3.4002 0.833 0.82955 2.9619 5.8381 0.9955 3652651 Neuro1_000026 Fc1ccccc1c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B05 compound treatment 0.357 0.36764 1.1481 -0.071 -0.056096 -0.1879 0.462 0.45855 1.6373 1.4996 0.7466 3652652 Neuro1_000027 Cc1cc(C)c2nc(nc(N3CCc4ccccc4C3)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.2539 -0.4824 1362256 Neuro1_000028 CCOc1ccccc1Nc2ncnc3ccc(I)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B07 compound treatment 0.462 0.47264 1.476 0.615 0.6299 2.1104 0.917 0.91355 3.2619 3.9538 0.9514 3652653 Neuro1_000029 Oc1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B08 compound treatment -0.214 -0.20336 -0.6351 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.2153 -0.3112 1446183 Neuro1_000030 COc1ccc(CCNc2ncnc3ccc(I)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B09 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.333 0.32955 1.1767 1.235 0.8818 3652654 Neuro1_000031 COc1ccc(CCNc2nc(nc3c(C)cc(C)cc23)C(F)(F)F)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B10 compound treatment -0.333 -0.32236 -1.0067 -0.533 -0.5181 -1.7358 -0.267 -0.27045 -0.9657 -2.1409 -0.9614 3652655 Neuro1_000032 Oc1ccc(cc1Nc2ncnc3ccc(Br)cc23)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B11 compound treatment 0.25 0.26064 0.8139 0.588 0.6029 2.0199 0.733 0.72955 2.6049 3.1401 0.9248 3652656 Neuro1_000033 CC(Nc1nc(nc2ccccc12)N3CCCCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B12 compound treatment 0.417 0.42764 1.3355 0.167 0.1819 0.6094 -0.2 -0.20345 -0.7264 0.7035 0.4295 3652657 Neuro1_000034 CC(Nc1nc(nc2ccccc12)N3CCN(CCO)CC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B13 compound treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.1149 -0.233 3652658 Neuro1_000035 Clc1cccc(c1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B14 compound treatment -0.187 -0.17636 -0.5508 -0.143 -0.1281 -0.4292 -0.104 -0.10745 -0.3837 -0.7873 -0.9882 1494734 Neuro1_000036 Fc1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B15 compound treatment 0.188 0.19864 0.6203 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.3713 0.5133 3652659 Neuro1_000037 [O-][N+](=O)c1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B16 compound treatment -0.211 -0.20036 -0.6257 -0.474 -0.4591 -1.5381 -0.389 -0.39245 -1.4013 -2.0583 -0.9473 3652660 Neuro1_000038 CC(C)OCCCNc1ncnc2ccc(Br)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B17 compound treatment -0.333 -0.32236 -1.0067 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.019 0.0147 1539522 Neuro1_000039 CN(C)c1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B18 compound treatment -0.437 -0.42636 -1.3315 0.071 0.085904 0.2878 0.133 0.12955 0.4626 -0.3355 -0.2332 3652661 Neuro1_000040 [O-][N+](=O)c1ccc(NCCNc2nc(nc3ccccc23)N4CCOCC4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B19 compound treatment 0.357 0.36764 1.1481 0.214 0.2289 0.7669 0.231 0.22755 0.8125 1.5747 0.983 3652662 Neuro1_000041 CCOC(=O)c1nc(Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3)c4ccccc4n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B20 compound treatment -0.4 -0.38936 -1.2159 -0.25 -0.2351 -0.7876 0.071 0.06755 0.2412 -1.0175 -0.6928 3652663 Neuro1_000042 OCCNc1nc(Nc2ccc(O)cc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B21 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 1395503 Neuro1_000043 Cc1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B22 compound treatment -0.4 -0.38936 -1.2159 -0.333 -0.3181 -1.0657 -0.4 -0.40345 -1.4405 -2.149 -0.9924 3652664 Neuro1_000044 CC1CN(CC(C)O1)c2nc(nc3c(C)cc(C)cc23)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B23 mock treatment -0.2 -0.18936 -0.5914 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 -0.2738 -0.3313 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 B24 mock treatment 0.053 0.063639 0.1987 0.222 0.2369 0.7937 0.0 -0.0034497 -0.0123 0.5659 0.6915 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C01 compound treatment 1.929 1.9396 4.208 1.385 1.3999 3.9628 0.056 0.05255 0.1876 4.8257 0.8344 3652665 Neuro1_000045 Fc1ccccc1c2nc(NCc3ccco3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C02 compound treatment 1.563 1.5736 3.8767 1.467 1.4819 4.0617 1.267 1.2636 4.0013 6.8934 0.9998 1476428 Neuro1_000046 Cc1ccc(cc1Nc2ncnc3ccc(Br)cc23)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C03 compound treatment 1.333 1.3436 3.6208 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 2.3404 0.6415 3652666 Neuro1_000047 CCOc1ccc(Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C04 compound treatment 0.667 0.67764 2.1162 -0.278 -0.2631 -0.8814 1.615 1.6116 4.4531 3.2839 0.6557 3652667 Neuro1_000048 CCN(CC)c1nc(nc2ccccc12)N3CCN(CCO)CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C05 compound treatment 0.056 0.066639 0.2081 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.4823 0.717 1183267 Neuro1_000049 Cc1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C06 compound treatment 0.25 0.26064 0.8139 -0.125 -0.1101 -0.3689 0.2 0.19655 0.7018 0.6622 0.5828 3652668 Neuro1_000050 Oc1ccccc1/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C07 compound treatment -0.059 -0.048361 -0.151 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1763 0.3579 1407411 Neuro1_000051 CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C08 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 0.429 0.42555 1.5194 0.5703 0.3631 3652670 Neuro1_000052 Cc1cc(N2CCN(CC2)c3nc(nc4ccccc34)N5CCOCC5)c6ccccc6n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C09 compound treatment -0.437 -0.42636 -1.3315 0.0 0.014904 0.0499 0.133 0.12955 0.4626 -0.4728 -0.3352 1627656 Neuro1_000053 Brc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C10 compound treatment 0.077 0.087639 0.2737 0.308 0.3229 1.0818 0.538 0.53455 1.9086 1.8846 0.8524 3652671 Neuro1_000054 CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C11 compound treatment 0.063 0.073639 0.23 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.188 -0.4092 1165826 Neuro1_000055 Fc1ccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.445 -0.7738 3652672 Neuro1_000056 COc1ccc(Cl)cc1Nc2nc(NCCO)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C13 compound treatment 1.077 1.0876 3.2757 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 1.637 0.4974 1447299 Neuro1_000057 CCc1ccccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C14 compound treatment -0.071 -0.060361 -0.1885 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.474 -0.7311 3652673 Neuro1_000058 CN1CCN(CC1)c2nc(NC3CCCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C15 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 0.0523 0.0495 1577515 Neuro1_000059 Fc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C16 compound treatment -0.062 -0.051361 -0.1604 -0.316 -0.3011 -1.0088 0.286 0.28255 1.0089 -0.0925 -0.0645 3652674 Neuro1_000060 COc1ccc(OC)c(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C17 compound treatment -0.235 -0.22436 -0.7007 -0.118 -0.1031 -0.3454 -0.25 -0.25345 -0.905 -1.1264 -0.9422 1633041 Neuro1_000061 CCc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C18 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 0.313 0.30955 1.1053 0.1406 0.1109 1170803 Neuro1_000062 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(OC)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C19 compound treatment -0.176 -0.16536 -0.5164 -0.25 -0.2351 -0.7876 0.125 0.12155 0.434 -0.5023 -0.4844 1481237 Neuro1_000063 COc1ccc(C)cc1Nc2ncnc3ccc(Br)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C20 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.3208 -0.5554 3652675 Neuro1_000064 [O-][N+](=O)c1cccc(c1)c2nc(NC3CCCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C21 compound treatment -0.187 -0.17636 -0.5508 -0.312 -0.2971 -0.9954 0.0 -0.0034497 -0.0123 -0.8998 -0.7909 1141507 Neuro1_000065 CCN(CC)CCNc1ncnc2ccc(Br)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C22 compound treatment -0.143 -0.13236 -0.4134 -0.286 -0.2711 -0.9082 -0.533 -0.53645 -1.9154 -1.8689 -0.8653 3652676 Neuro1_000066 [O-][N+](=O)c1cccc(c1)c2nc(N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C23 mock treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.062 -0.06545 -0.2337 -0.4099 -0.73 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 C24 mock treatment 0.188 0.19864 0.6203 -0.167 -0.1521 -0.5096 0.125 0.12155 0.434 0.3145 0.3446 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D01 compound treatment 0.625 0.63564 1.985 0.167 0.1819 0.6094 1.071 1.0676 3.6863 3.6262 0.8571 3652677 Neuro1_000067 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D02 compound treatment 0.111 0.12164 0.3799 -0.087 -0.072096 -0.2415 -0.45 -0.45345 -1.6191 -0.8549 -0.5087 1128505 Neuro1_000068 CC(C)Oc1ccc(Nc2ncnc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D03 compound treatment 1.857 1.8676 4.1489 0.176 0.1909 0.6396 1.0 0.99655 3.5582 4.819 0.8757 3652678 Neuro1_000069 Oc1cccc(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D04 compound treatment 1.381 1.3916 3.6779 1.364 1.3789 3.9364 1.0 0.99655 3.5582 6.4505 0.9991 3652679 Neuro1_000070 OCCN1CCN(CC1)c2nc(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])c5ccccc5n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D05 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0672 0.2381 3086865 Neuro1_000071 OCCNc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D06 compound treatment -0.389 -0.37836 -1.1816 -0.105 -0.090096 -0.3018 0.063 0.05955 0.2126 -0.7337 -0.5927 1371864 Neuro1_000072 CC(=O)Nc1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D07 compound treatment -0.097 -0.086361 -0.2697 -0.278 -0.2631 -0.8814 -0.375 -0.37845 -1.3513 -1.4448 -0.8833 3652680 Neuro1_000073 CCOC(=O)N1CCN(CC1)c2nc(nc3c(C)cc(C)cc23)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D08 compound treatment 0.438 0.44864 1.4011 0.412 0.4269 1.4303 0.353 0.34955 1.2481 2.3552 0.9983 3652681 Neuro1_000074 Ic1ccc2ncnc(NCCCN3CCOCC3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.4285 0.6475 3652682 Neuro1_000075 CN1CCN(CC1)c2nc(NCCO)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D10 compound treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.6884 -0.9429 1228851 Neuro1_000076 Cc1ccc(O)c(Nc2ncnc3ccc(Br)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D11 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.313 0.30955 1.1053 0.3457 0.281 3652683 Neuro1_000077 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D12 compound treatment -0.333 -0.32236 -1.0067 -0.471 -0.4561 -1.5281 -0.25 -0.25345 -0.905 -1.9859 -0.9728 3652684 Neuro1_000078 OC(=O)c1cccc(Nc2nc(nc3ccccc23)C(F)(F)F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D13 compound treatment 0.429 0.43964 1.3729 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.7431 0.964 3652685 Neuro1_000079 Clc1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D14 compound treatment 0.2 0.21064 0.6578 -0.478 -0.4631 -1.5515 -0.316 -0.31945 -1.1406 -1.1745 -0.5772 1555545 Neuro1_000080 N(c1ccccc1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D15 compound treatment 0.125 0.13564 0.4236 -0.294 -0.2791 -0.9351 -0.4 -0.40345 -1.4405 -1.127 -0.6371 1326651 Neuro1_000081 Oc1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D16 compound treatment -0.526 -0.51536 -1.6094 -0.421 -0.4061 -1.3605 -0.529 -0.53245 -1.9011 -2.8123 -0.9909 1553618 Neuro1_000082 O=S(=O)(Nc1ncccn1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D17 compound treatment 0.353 0.36364 1.1356 0.778 0.7929 2.6565 0.188 0.18455 0.6589 2.5698 0.8672 1414439 Neuro1_000083 Fc1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D18 compound treatment -0.5 -0.48936 -1.5282 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.9631 -0.628 3652686 Neuro1_000084 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c4ccc(C)cc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D19 compound treatment -0.375 -0.36436 -1.1379 -0.167 -0.1521 -0.5096 -0.133 -0.13645 -0.4872 -1.2324 -0.9207 3652687 Neuro1_000085 CCOC(=O)c1nc(Nc2cc(Cl)ccc2O)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D20 compound treatment -0.059 -0.048361 -0.151 -0.235 -0.2201 -0.7374 -0.118 -0.12145 -0.4336 -0.7633 -0.8787 3652688 Neuro1_000086 Cc1cc(C)c2nc(nc(N3CCN(CC3)c4ccccc4F)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D21 compound treatment -0.235 -0.22436 -0.7007 -0.125 -0.1101 -0.3689 0.125 0.12155 0.434 -0.3669 -0.4063 3652689 Neuro1_000087 CC(=O)c1ccc(Nc2nc(nc3ccccc23)c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D22 compound treatment -0.25 -0.23936 -0.7475 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.7794 -0.9004 3652690 Neuro1_000088 Oc1ccccc1Nc2nc(NCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D23 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 D24 mock treatment -0.8 -0.78936 -2.4651 -0.824 -0.8091 -2.7107 -0.5 -0.50345 -1.7976 -4.0261 -0.9865 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E01 compound treatment -0.077 -0.066361 -0.2072 -0.182 -0.1671 -0.5598 -0.167 -0.17045 -0.6086 -0.7942 -0.9317 1623881 Neuro1_000089 COc1ccc(cc1)c2nc(NCCO)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E02 compound treatment 0.214 0.22464 0.7015 0.538 0.5529 1.8524 -0.071 -0.07445 -0.2658 1.321 0.661 3652691 Neuro1_000090 OC(=O)C(Nc1nc(nc2ccccc12)C(F)(F)F)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E03 compound treatment 1.385 1.3956 3.6826 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 2.1478 0.5832 1647041 Neuro1_000091 Cc1ccccc1Nc2nc(NCc3ccco3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E04 compound treatment 0.286 0.29664 0.9264 -0.154 -0.1391 -0.466 -0.231 -0.23445 -0.8371 -0.2175 -0.1632 1935369 Neuro1_000092 CCOc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E05 compound treatment 1.308 1.3186 3.5902 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 2.0855 0.5775 1127286 Neuro1_000093 CCOc1ccccc1Nc2nc(nc3ccccc23)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E06 compound treatment -0.214 -0.20336 -0.6351 -0.143 -0.1281 -0.4292 -0.071 -0.07445 -0.2658 -0.7679 -0.9466 3652692 Neuro1_000094 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E07 compound treatment -0.143 -0.13236 -0.4134 -0.143 -0.1281 -0.4292 -0.333 -0.33645 -1.2013 -1.18 -0.88 1515436 Neuro1_000095 C(Nc1nc(nc2ccccc12)N3CCCCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.033 -0.03645 -0.1301 -0.0271 -0.1893 3652694 Neuro1_000096 COc1cccc2c(nc(nc12)C(Cl)(Cl)Cl)N3CC(C)OC(C)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E09 compound treatment -0.429 -0.41836 -1.3065 -0.333 -0.3181 -1.0657 -0.154 -0.15745 -0.5622 -1.6942 -0.9532 1609740 Neuro1_000097 Cc1cccc(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E10 compound treatment 0.071 0.081639 0.2549 -0.071 -0.056096 -0.1879 0.429 0.42555 1.5194 0.9159 0.5901 3652695 Neuro1_000098 COc1ccc(OC)c(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E11 compound treatment -0.071 -0.060361 -0.1885 -0.444 -0.4291 -1.4376 0.267 0.26355 0.941 -0.3955 -0.2288 1181771 Neuro1_000099 C(Nc1nc(nc2ccccc12)N3CCN(CC3)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E12 compound treatment -0.222 -0.21136 -0.6601 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.729 -0.9211 3652696 Neuro1_000100 COc1ccc(C)cc1Nc2nc(NCCO)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E13 compound treatment 0.357 0.36764 1.1481 0.154 0.1689 0.5659 -0.077 -0.08045 -0.2872 0.8237 0.6279 1643938 Neuro1_000101 Oc1ccccc1c2nc(Nc3ccc(Cl)c(Cl)c3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E14 compound treatment 0.267 0.27764 0.867 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.9691 0.8102 3652697 Neuro1_000102 Cc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E15 compound treatment 0.071 0.081639 0.2549 -0.2 -0.1851 -0.6201 -0.214 -0.21745 -0.7764 -0.6591 -0.6425 3652698 Neuro1_000103 COc1ccccc1N2CCN(CC2)c3nc(nc4ccccc34)c5ccccc5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E16 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4267 0.6067 3652699 Neuro1_000104 COc1ccc(OC)c(Nc2nc(N)c3ccccc3n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E17 compound treatment 0.2 0.21064 0.6578 -0.214 -0.1991 -0.667 -0.214 -0.21745 -0.7764 -0.4536 -0.3728 3652700 Neuro1_000105 CC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E18 compound treatment -0.5 -0.48936 -1.5282 -0.538 -0.5231 -1.7525 -0.214 -0.21745 -0.7764 -2.3424 -0.9555 3652701 Neuro1_000106 [O-][N+](=O)c1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E19 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.3912 -0.7028 1714181 Neuro1_000107 Cc1cc(C)cc(Nc2ncnc3ccc(Br)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E20 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.1143 -0.2857 3652702 Neuro1_000108 CN1CCN(CC1)c2nc(Nc3cccc(Cl)c3)nc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E21 compound treatment -0.4 -0.38936 -1.2159 -0.357 -0.3421 -1.1461 -0.462 -0.46545 -1.6619 -2.3232 -0.9858 1208363 Neuro1_000109 Brc1ccc2ncnc(N(CC=C)CC=C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E22 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 1578547 Neuro1_000110 CN(C1CCCCC1)c2nc(nc3ccccc23)c4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E23 mock treatment -0.4 -0.38936 -1.2159 -0.529 -0.5141 -1.7224 -0.2 -0.20345 -0.7264 -2.1158 -0.9488 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 E24 mock treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.0703 0.1266 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F01 compound treatment 3.067 3.0776 4.888 0.9 0.9149 3.0652 0.0 -0.0034497 -0.0123 4.5847 0.7946 3652703 Neuro1_000111 COc1ccccc1Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F02 compound treatment 0.0 0.010639 0.0332 0.923 0.9379 3.1423 -0.333 -0.33645 -1.2013 1.1398 0.3388 3652704 Neuro1_000112 OCCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F03 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.2495 0.4374 3652705 Neuro1_000113 COC(=O)c1ccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F04 compound treatment 1.526 1.5366 3.8384 1.211 1.2259 3.7308 0.632 0.62855 2.2443 5.6658 0.9762 3652706 Neuro1_000114 COc1ccc(Nc2nc(nc3ccccc23)N4CCOCC4)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F05 compound treatment 0.571 0.58164 1.8164 -0.077 -0.062096 -0.208 0.308 0.30455 1.0874 1.5564 0.7317 3652707 Neuro1_000115 COc1ccccc1N2CCN(CC2)c3nc(nc4c(C)cc(C)cc34)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F06 compound treatment -0.375 -0.36436 -1.1379 0.0 0.014904 0.0499 -0.267 -0.27045 -0.9657 -1.1856 -0.794 1568958 Neuro1_000116 Ic1ccc2ncnc(NCC3CCCO3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F07 compound treatment -0.214 -0.20336 -0.6351 0.692 0.7069 2.3683 0.333 0.32955 1.1767 1.6801 0.6177 3652708 Neuro1_000117 C1CCN(CC1)c2nc(Nc3ccccc3)nc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F08 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 -0.2954 -0.5049 1676459 Neuro1_000118 COC(=O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F09 compound treatment -0.333 -0.32236 -1.0067 -0.067 -0.052096 -0.1745 0.267 0.26355 0.941 -0.1387 -0.0998 1986166 Neuro1_000119 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)C)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F10 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 -0.182 -0.2532 3652709 Neuro1_000120 Brc1cccc(Nc2ncnc3ccccc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F11 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.5 0.49655 1.773 0.7119 0.391 3652710 Neuro1_000121 Clc1cccc(c1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F12 compound treatment -0.235 -0.22436 -0.7007 -0.235 -0.2201 -0.7374 0.375 0.37155 1.3266 -0.0643 -0.0385 3652711 Neuro1_000122 O=S(=O)(Nc1nccs1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F13 compound treatment 0.071 0.081639 0.2549 -0.263 -0.2481 -0.8312 0.059 0.05555 0.1983 -0.2182 -0.2447 3652712 Neuro1_000123 O=C(NCc1ccccc1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F14 compound treatment 0.154 0.16464 0.5141 -0.231 -0.2161 -0.724 -0.143 -0.14645 -0.5229 -0.423 -0.4105 1179362 Neuro1_000124 Cc1ccc(O)c(Nc2nc(nc3ccccc23)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F15 compound treatment -0.187 -0.17636 -0.5508 -0.059 -0.044096 -0.1477 0.267 0.26355 0.941 0.14 0.1273 3652713 Neuro1_000125 COCCCNc1ncnc2ccc(I)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F16 compound treatment 0.857 0.86764 2.7095 -0.333 -0.3181 -1.0657 0.389 0.38555 1.3766 1.7439 0.5415 3652714 Neuro1_000126 COc1ccc(cc1Nc2ncnc3ccc(Br)cc23)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F17 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 -0.143 -0.14645 -0.5229 0.3999 0.3879 1600380 Neuro1_000127 CCOC(=O)c1nc(Nc2ccc(C)c(Cl)c2)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F18 compound treatment 0.5 0.51064 1.5947 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 0.5277 0.3159 3652715 Neuro1_000128 CC(Nc1nc(nc2ccccc12)N3CCCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F19 compound treatment 0.214 0.22464 0.7015 0.214 0.2289 0.7669 0.385 0.38155 1.3623 1.6343 0.9538 3652716 Neuro1_000129 CCOC(=O)c1nc(Nc2ccc(cc2)N3CCOCC3)c4ccccc4n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F20 compound treatment -0.267 -0.25636 -0.8006 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.9737 -0.93 3652717 Neuro1_000130 COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F21 compound treatment -0.333 -0.32236 -1.0067 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -1.0845 -0.8971 3652718 Neuro1_000131 COc1ccc(cc1Nc2nc(nc3ccccc23)c4ccccc4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F22 compound treatment -0.571 -0.56036 -1.7499 -0.312 -0.2971 -0.9954 0.2 0.19655 0.7018 -1.1798 -0.5534 3652719 Neuro1_000132 OCCN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F23 mock treatment -0.2 -0.18936 -0.5914 -0.278 -0.2631 -0.8814 0.067 0.06355 0.2269 -0.7193 -0.6627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 F24 mock treatment -0.25 -0.23936 -0.7475 -0.194 -0.1791 -0.6 -0.2 -0.20345 -0.7264 -1.1974 -0.9956 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G01 compound treatment -0.471 -0.46036 -1.4377 -0.375 -0.3601 -1.2064 -0.353 -0.35645 -1.2727 -2.2614 -0.9972 1201768 Neuro1_000133 CCCNc1nc(nc2ccccc12)c3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G02 compound treatment 2.0 2.0106 4.2637 0.95 0.9649 3.2327 1.176 1.1726 3.8615 6.5575 0.9938 3652720 Neuro1_000134 CCN(CC)c1nc(nc2ccccc12)N3CCOCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G03 compound treatment -0.235 -0.22436 -0.7007 -0.368 -0.3531 -1.183 1.0 0.99655 3.5582 0.9668 0.2535 1236128 Neuro1_000135 CCOc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G04 compound treatment -0.062 -0.051361 -0.1604 -0.294 -0.2791 -0.9351 0.2 0.19655 0.7018 -0.2273 -0.1926 1935323 Neuro1_000136 Cc1ccc(cc1)c2nc(N/N=C/c3ccccc3O)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G05 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.3128 -0.9787 1614179 Neuro1_000137 CCOc1ccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G06 compound treatment -0.562 -0.55136 -1.7218 -0.294 -0.2791 -0.9351 -0.187 -0.19045 -0.68 -1.9266 -0.9289 3652721 Neuro1_000138 CCOc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G07 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 0.188 0.18455 0.6589 -0.0387 -0.0463 1257914 Neuro1_000139 COc1cccc(Nc2nc(nc3ccccc23)c4cccnc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G08 compound treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.6762 -0.9537 3652723 Neuro1_000140 COc1cccc2c(nc(nc12)C(Cl)(Cl)Cl)N3CCN(Cc4ccccc4)CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G09 compound treatment -0.375 -0.36436 -1.1379 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -1.1188 -0.8084 1954230 Neuro1_000141 FC(F)(F)c1cccc(Nc2nc(nc3ccccc23)c4cccnc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G10 compound treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 0.267 0.26355 0.941 -0.0624 -0.0514 3652724 Neuro1_000142 CCN1CCN(CC1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G11 compound treatment 0.375 0.38564 1.2043 0.118 0.1329 0.4453 0.059 0.05555 0.1983 1.0669 0.8212 1243756 Neuro1_000143 CCOc1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G12 compound treatment 0.125 0.13564 0.4236 -0.083 -0.068096 -0.2281 0.059 0.05555 0.1983 0.2274 0.4369 3652725 Neuro1_000144 COc1ccc(C)cc1Nc2nc(N)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G13 compound treatment 0.071 0.081639 0.2549 -0.214 -0.1991 -0.667 -0.214 -0.21745 -0.7764 -0.6862 -0.6505 1154520 Neuro1_000145 CCN(Cc1ccccc1)c2ncnc3ccc(Br)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G14 compound treatment -0.133 -0.12236 -0.3821 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.7592 -0.9334 3652726 Neuro1_000146 OCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G15 compound treatment 0.563 0.57364 1.7914 0.056 0.070904 0.2376 -0.125 -0.12845 -0.4586 0.9066 0.4863 1361807 Neuro1_000147 Cc1ccc(C)c(Nc2nc(nc3ccccc23)c4ccccc4O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G16 compound treatment -0.059 -0.048361 -0.151 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.52 -0.6908 3652727 Neuro1_000148 CCN1CCN(CC1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G17 compound treatment 0.353 0.36364 1.1356 0.059 0.073904 0.2476 -0.235 -0.23845 -0.8514 0.307 0.2131 1383741 Neuro1_000149 CC(=O)Nc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G18 compound treatment -0.125 -0.11436 -0.3571 -0.176 -0.1611 -0.5397 0.067 0.06355 0.2269 -0.3868 -0.564 3652728 Neuro1_000150 COC(=O)c1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G19 compound treatment -0.059 -0.048361 -0.151 -0.312 -0.2971 -0.9954 -0.062 -0.06545 -0.2337 -0.7968 -0.7709 1379452 Neuro1_000151 CC(C)OC(=O)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G20 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -0.6899 -0.8798 3652729 Neuro1_000152 COc1ccc(Cc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G21 compound treatment -0.312 -0.30136 -0.9411 -0.267 -0.2521 -0.8446 -0.267 -0.27045 -0.9657 -1.5885 -0.9984 1580613 Neuro1_000153 COc1ccc(CCNc2ncnc3ccc(Br)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G22 compound treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 -0.3028 -0.3568 3652730 Neuro1_000154 Oc1cccc(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G23 mock treatment -0.625 -0.61436 -1.9186 -0.353 -0.3381 -1.1327 -0.375 -0.37845 -1.3513 -2.5418 -0.9755 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 G24 mock treatment -0.187 -0.17636 -0.5508 -0.167 -0.1521 -0.5096 -0.118 -0.12145 -0.4336 -0.8625 -0.9953 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H01 compound treatment 0.786 0.79664 2.4878 0.667 0.6819 2.2846 0.688 0.68455 2.4442 4.1665 0.9993 1141229 Neuro1_000155 Fc1ccccc1c2nc(N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H02 compound treatment 1.857 1.8676 4.1489 -0.25 -0.2351 -0.7876 -0.421 -0.42445 -1.5155 1.0656 0.2375 1523458 Neuro1_000156 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c4ccncc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H03 compound treatment 0.609 0.61964 1.9351 0.474 0.4889 1.638 1.0 0.99655 3.5582 4.1172 0.9424 3652731 Neuro1_000157 Cc1ccc(OCCN2CCN(CC2)c3nc(NCc4ccccc4)c5ccccc5n3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H04 compound treatment 0.059 0.069639 0.2175 0.375 0.3899 1.3063 0.4 0.39655 1.4159 1.6972 0.8755 3652732 Neuro1_000158 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H05 compound treatment -0.588 -0.57736 -1.803 0.278 0.2929 0.9813 -0.176 -0.17945 -0.6407 -0.8443 -0.3926 3652733 Neuro1_000159 Oc1ccccc1Nc2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H06 compound treatment -0.333 -0.32236 -1.0067 -0.2 -0.1851 -0.6201 -0.235 -0.23845 -0.8514 -1.4308 -0.982 1329695 Neuro1_000160 Ic1ccc2ncnc(Nc3ccccc3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H07 compound treatment -0.687 -0.67636 -2.1122 -0.684 -0.6691 -2.2417 -0.333 -0.33645 -1.2013 -3.2073 -0.9701 1487640 Neuro1_000161 Oc1ccc(Cl)cc1Nc2ncnc3ccc(Br)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H08 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 0.235 0.23155 0.8268 0.8264 0.829 3652734 Neuro1_000162 CN1CCN(CC1)c2nc(NC3CCCCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H09 compound treatment -0.412 -0.40136 -1.2534 -0.437 -0.4221 -1.4141 -0.187 -0.19045 -0.68 -1.9327 -0.9624 3652735 Neuro1_000163 [O-][N+](=O)c1ccc2ncnc(N(Cc3ccccc3)Cc4ccccc4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H10 compound treatment -0.125 -0.11436 -0.3571 -0.25 -0.2351 -0.7876 0.188 0.18455 0.6589 -0.2805 -0.258 3652736 Neuro1_000164 Ic1cccc(Nc2ncnc3ccccc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H11 compound treatment -0.4 -0.38936 -1.2159 -0.706 -0.6911 -2.3154 -0.588 -0.59145 -2.1118 -3.258 -0.9692 3652737 Neuro1_000165 Clc1cccc(c1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H12 compound treatment -0.125 -0.11436 -0.3571 -0.278 -0.2631 -0.8814 -0.062 -0.06545 -0.2337 -0.85 -0.868 3652738 Neuro1_000166 Cc1c(Nc2nc(nc3ccccc23)C(F)(F)F)c(=O)n(c4ccccc4)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H13 compound treatment 0.6 0.61064 1.907 -0.375 -0.3601 -1.2064 -0.375 -0.37845 -1.3513 -0.3757 -0.1428 1433926 Neuro1_000167 Ic1ccc2ncnc(NC3CCCCC3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H14 compound treatment 0.077 0.087639 0.2737 -0.381 -0.3661 -1.2265 0.421 0.41755 1.4909 0.3106 0.1593 3652739 Neuro1_000168 [O-][N+](=O)c1ccc(cc1)C(=O)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H15 compound treatment 0.643 0.65364 2.0412 -0.222 -0.2071 -0.6938 -0.421 -0.42445 -1.5155 -0.0971 -0.0368 1274605 Neuro1_000169 OC(=O)c1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H16 compound treatment 0.188 0.19864 0.6203 0.625 0.6399 2.1439 0.667 0.66355 2.3692 2.9638 0.9106 1469064 Neuro1_000170 Fc1ccc(Nc2ncnc3ccc(Br)cc23)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H17 compound treatment 0.176 0.18664 0.5829 -0.355 -0.3401 -1.1394 0.0 -0.0034497 -0.0123 -0.3284 -0.2566 1262527 Neuro1_000171 CCOC(=O)c1nc(Nc2cc(C)cc(C)c2)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H18 compound treatment -0.389 -0.37836 -1.1816 -0.19 -0.1751 -0.5866 -0.059 -0.06245 -0.223 -1.1496 -0.8593 3119176 Neuro1_000172 CC(Nc1nc(nc2ccccc12)N3CCNCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H19 compound treatment -0.294 -0.28336 -0.8849 0.75 0.7649 2.5627 -0.125 -0.12845 -0.4586 0.7039 0.256 1413519 Neuro1_000173 CCOC(=O)c1nc(Nc2cc(Cl)ccc2OC)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H20 compound treatment -0.722 -0.71136 -2.2215 -0.435 -0.4201 -1.4074 -0.471 -0.47445 -1.694 -3.0732 -0.9824 3652740 Neuro1_000174 Cc1cc(C)c2nc(nc(N3CCN(CCO)CC3)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H21 compound treatment -0.444 -0.43336 -1.3533 -0.118 -0.1031 -0.3454 0.188 0.18455 0.6589 -0.6003 -0.3887 1557489 Neuro1_000175 C(N1CCN(CC1)c2ncnc3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H22 compound treatment 0.506 0.51664 1.6134 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.7114 0.4298 3652741 Neuro1_000176 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)S(=O)(=O)C)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H23 mock treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 -0.118 -0.12145 -0.4336 -0.2052 -0.2941 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 H24 mock treatment -0.533 -0.52236 -1.6313 -0.778 -0.7631 -2.5566 -0.375 -0.37845 -1.3513 -3.198 -0.9632 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I01 compound treatment -0.231 -0.22036 -0.6882 -0.25 -0.2351 -0.7876 -0.077 -0.08045 -0.2872 -1.0179 -0.9385 1985684 Neuro1_000177 COC(=O)c1ccc(Nc2nc(N3CCN(C)CC3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I02 compound treatment 0.357 0.36764 1.1481 0.077 0.091904 0.3079 -0.143 -0.14645 -0.5229 0.5387 0.4149 3652742 Neuro1_000178 CCN(CC)c1nc(Nc2ccncc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I03 compound treatment 0.4 0.41064 1.2824 -0.214 -0.1991 -0.667 -0.308 -0.31145 -1.112 -0.2868 -0.1572 1983321 Neuro1_000179 C(CNc1nc(nc2ccccc12)c3ccccc3)CN4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I04 compound treatment 0.786 0.79664 2.4878 0.462 0.4769 1.5978 -0.533 -0.53645 -1.9154 1.2529 0.3557 1935653 Neuro1_000180 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(C)cc4)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I05 compound treatment 0.357 0.36764 1.1481 -0.333 -0.3181 -1.0657 -0.267 -0.27045 -0.9657 -0.51 -0.2771 1674338 Neuro1_000181 C1CN(CCO1)c2nc(Nc3ccccc3)nc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I06 compound treatment -0.429 -0.41836 -1.3065 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -1.1647 -0.8204 3652743 Neuro1_000182 Cc1c(O)ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I07 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 -0.3 -0.30345 -1.0835 -0.2764 -0.2269 1141952 Neuro1_000183 Cc1ccccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I08 compound treatment -0.267 -0.25636 -0.8006 -0.2 -0.1851 -0.6201 0.5 0.49655 1.773 0.2034 0.0996 3652745 Neuro1_000184 CN1CCN(CC1)c2nc(NCCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I09 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.4575 -0.8867 1313914 Neuro1_000185 CCOc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I10 compound treatment 0.143 0.15364 0.4798 0.067 0.081904 0.2744 0.308 0.30455 1.0874 1.0633 0.8716 3652746 Neuro1_000186 CN(C)c1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I11 compound treatment -0.437 -0.42636 -1.3315 -0.353 -0.3381 -1.1327 0.412 0.40855 1.4587 -0.5805 -0.255 1591665 Neuro1_000187 OCCN1CCN(CC1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I12 compound treatment -0.267 -0.25636 -0.8006 -0.412 -0.3971 -1.3304 0.125 0.12155 0.434 -0.9797 -0.6077 3652747 Neuro1_000188 C(Cc1ccccc1)Nc2nc(nc3ccccc23)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I13 compound treatment -0.143 -0.13236 -0.4134 0.417 0.4319 1.447 0.0 -0.0034497 -0.0123 0.5897 0.3918 1382464 Neuro1_000189 CC1CC(C)CN(C1)c2nc(nc3ccccc23)c4ccccc4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I14 compound treatment 0.267 0.27764 0.867 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.9453 0.9055 3652748 Neuro1_000190 Cc1ccc(Nc2nc(N3CCOCC3)c4ccccc4n2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I15 compound treatment 0.214 0.22464 0.7015 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.0054 -0.006 3652749 Neuro1_000191 Oc1ccccc1c2nc(Nc3cccc(c3)C(F)(F)F)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I16 compound treatment 0.267 0.27764 0.867 -0.071 -0.056096 -0.1879 -0.4 -0.40345 -1.4405 -0.4396 -0.2598 3652750 Neuro1_000192 COc1ccc(OC)c(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I17 compound treatment 0.2 0.21064 0.6578 -0.2 -0.1851 -0.6201 -0.133 -0.13645 -0.4872 -0.2595 -0.2527 1620739 Neuro1_000193 Clc1ccc(Nc2ncnc3ccc(Br)cc23)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I18 compound treatment -0.143 -0.13236 -0.4134 0.357 0.3719 1.246 0.0 -0.0034497 -0.0123 0.4736 0.3608 3652751 Neuro1_000194 CC(Nc1nc(nc2ccccc12)c3cccc(c3)[N+](=O)[O-])c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I19 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.053 -0.05645 -0.2016 -0.0684 -0.3251 3652752 Neuro1_000195 CC1CCCN(C1)c2nc(nc3ccccc23)c4ccccc4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I20 compound treatment -0.5 -0.48936 -1.5282 -0.214 -0.1991 -0.667 -0.286 -0.28945 -1.0335 -1.8641 -0.9502 3652753 Neuro1_000196 COc1ccccc1N2CCN(CC2)c3nc(nc4ccccc34)c5cccc(c5)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I21 compound treatment -0.333 -0.32236 -1.0067 -0.286 -0.2711 -0.9082 -0.429 -0.43245 -1.5441 -1.9971 -0.9719 3652754 Neuro1_000197 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I22 compound treatment 0.733 0.74364 2.3223 1.867 1.8819 4.4701 0.733 0.72955 2.6049 5.4255 0.9567 3652755 Neuro1_000198 CN1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I23 mock treatment -0.25 -0.23936 -0.7475 -0.278 -0.2631 -0.8814 -0.067 -0.07045 -0.2515 -1.0857 -0.9179 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 I24 mock treatment -0.062 -0.051361 -0.1604 -0.056 -0.041096 -0.1377 -0.187 -0.19045 -0.68 -0.5647 -0.793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J01 compound treatment 1.75 1.7606 4.0559 -0.154 -0.1391 -0.466 -0.231 -0.23445 -0.8371 1.5893 0.3814 3652756 Neuro1_000199 Fc1ccccc1Nc2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J02 compound treatment 2.417 2.4276 4.549 -0.062 -0.047096 -0.1578 -0.312 -0.31545 -1.1263 1.885 0.402 3652757 Neuro1_000200 CN1CCN(CC1)c2nc(nc3ccccc23)N4CCN(CC4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J03 compound treatment -0.437 -0.42636 -1.3315 -0.333 -0.3181 -1.0657 -0.067 -0.07045 -0.2515 -1.5292 -0.8871 3652758 Neuro1_000201 CC(C)(C)Nc1nc(nc2ccccc12)c3cccc(c3)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J04 compound treatment 1.35 1.3606 3.6412 1.167 1.1819 3.6667 1.059 1.0556 3.6652 6.3354 1.0 3209382 Neuro1_000202 Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3nc(NC4CCCC4)c5ccccc5n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J05 compound treatment 0.4 0.41064 1.2824 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 0.2018 0.1373 3652759 Neuro1_000203 Oc1ccccc1Nc2nc(NCc3ccco3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J06 compound treatment 1.286 1.2966 3.5627 0.0 0.014904 0.0499 -0.437 -0.44045 -1.5726 1.1778 0.3024 1353170 Neuro1_000204 COc1ccc(Nc2ncnc3ccc(I)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J07 compound treatment 0.0 0.010639 0.0332 0.385 0.3999 1.3398 0.385 0.38155 1.3623 1.5793 0.8264 3086809 Neuro1_000205 CN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J08 compound treatment -0.533 -0.52236 -1.6313 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -1.1781 -0.7105 3652760 Neuro1_000206 Cc1c(Cl)cccc1Nc2nc(NCCO)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J09 compound treatment -0.2 -0.18936 -0.5914 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.3282 -0.4697 3652761 Neuro1_000207 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)S(=O)(=O)c5ccc(C)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J10 compound treatment 2.882 2.8926 4.8018 1.778 1.7929 4.3884 1.353 1.3496 4.1242 7.6871 0.998 3652762 Neuro1_000208 CC1CN(CC(C)N1)c2nc(nc3ccccc23)N4CCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J11 compound treatment -0.267 -0.25636 -0.8006 -0.278 -0.2631 -0.8814 -0.562 -0.56545 -2.019 -2.1368 -0.9116 3652763 Neuro1_000209 Clc1cccc(c1)c2nc(NCCN3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J12 compound treatment 0.438 0.44864 1.4011 0.529 0.5439 1.8222 0.4 0.39655 1.4159 2.6784 0.9921 1170239 Neuro1_000210 Brc1ccc2ncnc(Nc3cccc(OC(=O)c4cccs4)c3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J13 compound treatment 0.077 0.087639 0.2737 -0.231 -0.2161 -0.724 -0.154 -0.15745 -0.5622 -0.5846 -0.6111 1617762 Neuro1_000211 Ic1ccc2ncnc(NCCN3CCOCC3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J14 compound treatment -0.133 -0.12236 -0.3821 -0.455 -0.4401 -1.4744 -0.375 -0.37845 -1.3513 -1.852 -0.9096 1523583 Neuro1_000212 Oc1cccc(Nc2nc(nc3ccccc23)c4ccccc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J15 compound treatment 0.313 0.32364 1.0107 0.133 0.1479 0.4955 0.067 0.06355 0.2269 1.0006 0.8714 1234275 Neuro1_000213 Ic1ccc2ncnc(Nc3ccc4OCCOc4c3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J16 compound treatment 0.059 0.069639 0.2175 -0.389 -0.3741 -1.2533 -0.312 -0.31545 -1.1263 -1.2483 -0.7347 1985883 Neuro1_000214 COc1ccc(Nc2nc(nc3ccccc23)N4CCCC4)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J17 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 -0.5992 -0.9785 3652764 Neuro1_000215 CCCOc1ccccc1Nc2nc(nc3ccccc23)C(=O)OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J18 compound treatment 0.467 0.47764 1.4916 -0.312 -0.2971 -0.9954 -0.312 -0.31545 -1.1263 -0.3638 -0.1718 3652765 Neuro1_000216 C1CN(CCO1)c2nc(NC3C4CC5CC(C4)CC3C5)c6ccccc6n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J19 compound treatment 0.286 0.29664 0.9264 0.214 0.2289 0.7669 0.286 0.28255 1.0089 1.5601 0.9938 1424113 Neuro1_000217 CC(C)Oc1ccccc1Nc2ncnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J20 compound treatment -0.4 -0.38936 -1.2159 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.7994 -0.6156 3652766 Neuro1_000218 OCCNc1nc(Nc2ccc(Cl)cc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J21 compound treatment 0.2 0.21064 0.6578 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 0.1528 0.1639 1120309 Neuro1_000219 COc1ccc(OC)c(Nc2ncnc3ccccc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J22 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.1511 0.3138 1661495 Neuro1_000220 CC(C)CC(Nc1ncnc2ccc(C)cc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J23 mock treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.0738 -0.1777 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 J24 mock treatment -0.25 -0.23936 -0.7475 -0.235 -0.2201 -0.7374 -0.187 -0.19045 -0.68 -1.2499 -0.9992 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K01 compound treatment 0.214 0.22464 0.7015 -0.286 -0.2711 -0.9082 -0.286 -0.28945 -1.0335 -0.716 -0.4636 3652767 Neuro1_000221 CC1CCCCN1c2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K02 compound treatment 1.667 1.6776 3.9792 0.808 0.8229 2.757 1.733 1.7296 4.5824 6.5347 0.9803 3652768 Neuro1_000222 CCN1CCN(CC1)c2nc(N3CCCC(C)C3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K03 compound treatment -0.375 -0.36436 -1.1379 -0.556 -0.5411 -1.8128 -0.25 -0.25345 -0.905 -2.2261 -0.9579 1698023 Neuro1_000223 Clc1ccc(cc1)c2nc(Nc3ccc(I)cc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K04 compound treatment -0.176 -0.16536 -0.5164 -0.263 -0.2481 -0.8312 -0.312 -0.31545 -1.1263 -1.4283 -0.9573 3652769 Neuro1_000224 Cc1ccc(cc1)c2nc(N/N=C/c3cc(Br)ccc3O)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K05 compound treatment 0.0 0.010639 0.0332 -0.294 -0.2791 -0.9351 -0.187 -0.19045 -0.68 -0.9133 -0.7896 1623340 Neuro1_000225 Brc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K06 compound treatment -0.687 -0.67636 -2.1122 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -1.9063 -0.8373 3652771 Neuro1_000226 Oc1ccc(/C=N/Nc2nc(nc3ccccc23)c4ccc(Br)cc4)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K07 compound treatment -0.125 -0.11436 -0.3571 -0.176 -0.1611 -0.5397 0.176 0.17255 0.6161 -0.1621 -0.1814 1447318 Neuro1_000227 COc1cccc(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K08 compound treatment -0.176 -0.16536 -0.5164 -0.062 -0.047096 -0.1578 0.25 0.24655 0.8803 0.119 0.1152 3652773 Neuro1_000228 C1CCC(C1)Nc2nc(Nc3ccc4OCOc4c3)nc5ccccc25 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K09 compound treatment -0.25 -0.23936 -0.7475 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -1.1184 -0.9882 1143902 Neuro1_000229 Clc1cccc(Nc2nc(NCc3ccco3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K10 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.533 0.52955 1.8908 1.0189 0.5363 3652774 Neuro1_000230 CN(C)c1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K11 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.2031 0.2704 1465833 Neuro1_000231 C(Nc1nc(Nc2ccccc2)nc3ccccc13)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K12 compound treatment -0.125 -0.11436 -0.3571 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -0.893 -0.9688 3652775 Neuro1_000232 Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K13 compound treatment 0.5 0.51064 1.5947 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 0.4426 0.2582 1154723 Neuro1_000233 Cc1ccc(Nc2ncnc3ccc(Br)cc23)c(C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K14 compound treatment -0.235 -0.22436 -0.7007 -0.48 -0.4651 -1.5582 -0.286 -0.28945 -1.0335 -1.9008 -0.952 3652776 Neuro1_000234 CN(C)c1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K15 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.4429 0.3406 1458204 Neuro1_000235 Oc1ccccc1c2nc(Nc3ccc(F)cc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K16 compound treatment 0.063 0.073639 0.23 -0.294 -0.2791 -0.9351 -0.25 -0.25345 -0.905 -0.9296 -0.7035 3652777 Neuro1_000236 COc1ccc(Cl)cc1Nc2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K17 compound treatment 0.294 0.30464 0.9514 0.12 0.1349 0.452 -0.111 -0.11445 -0.4086 0.5743 0.5083 1601387 Neuro1_000237 Oc1ccccc1c2nc(Nc3ccccc3Cl)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K18 compound treatment -0.176 -0.16536 -0.5164 -0.176 -0.1611 -0.5397 -0.067 -0.07045 -0.2515 -0.755 -0.9579 1495821 Neuro1_000238 COc1ccc(cc1)c2nc(N3CCCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K19 compound treatment 0.647 0.65764 2.0537 0.118 0.1329 0.4453 1.0 0.99655 3.5582 3.4971 0.8463 1322048 Neuro1_000239 COC(=O)c1cccc(Nc2nc(nc3ccccc23)c4ccccc4O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K20 compound treatment -0.176 -0.16536 -0.5164 -0.165 -0.1501 -0.5029 0.063 0.05955 0.2126 -0.4657 -0.6197 1153244 Neuro1_000240 COc1ccc(cc1)c2nc(NCC=C)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K21 compound treatment 0.353 0.36364 1.1356 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 0.2975 0.2438 1320708 Neuro1_000241 Brc1ccc2ncnc(Nc3ccc(cc3)N4CCCC4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K22 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.053 0.04955 0.1769 0.0206 0.082 3652778 Neuro1_000242 COc1ccccc1Nc2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K23 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.312 -0.31545 -1.1263 -0.8276 -0.6998 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 K24 mock treatment -0.111 -0.10036 -0.3134 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.2734 -0.7884 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L01 compound treatment 1.769 1.7796 4.0729 1.118 1.1329 3.5925 0.056 0.05255 0.1876 4.534 0.8343 3652779 Neuro1_000243 CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L02 compound treatment 2.071 2.0816 4.3172 -0.053 -0.038096 -0.1276 -0.042 -0.04545 -0.1623 2.3252 0.538 3652780 Neuro1_000244 Oc1cccc(Nc2nc(NCc3ccccc3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L03 compound treatment 0.286 0.29664 0.9264 0.063 0.077904 0.261 -0.176 -0.17945 -0.6407 0.3156 0.273 3652781 Neuro1_000245 CN(Cc1ccccc1)c2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L04 compound treatment 1.15 1.1606 3.3818 1.105 1.1199 3.5723 0.235 0.23155 0.8268 4.4923 0.9006 3652782 Neuro1_000246 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CCO)CC4)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L05 compound treatment -0.375 -0.36436 -1.1379 -0.355 -0.3401 -1.1394 -0.118 -0.12145 -0.4336 -1.5652 -0.9385 3652783 Neuro1_000247 Fc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L06 compound treatment -0.529 -0.51836 -1.6188 0.15 0.1649 0.5525 0.0 -0.0034497 -0.0123 -0.6227 -0.3641 3652784 Neuro1_000248 CC(=O)c1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L07 compound treatment -0.109 -0.098361 -0.3072 -0.278 -0.2631 -0.8814 -0.437 -0.44045 -1.5726 -1.5942 -0.8717 3652785 Neuro1_000249 COc1ccc(cc1)N2CCN(CC2)c3nc(nc4c(C)cc(C)cc34)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L08 compound treatment 0.118 0.12864 0.4017 -0.167 -0.1521 -0.5096 0.118 0.11455 0.409 0.1739 0.2267 3652786 Neuro1_000250 CCN1CCN(CC1)c2nc(NCc3ccccc3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L09 compound treatment 0.333 0.34364 1.0731 0.353 0.3679 1.2326 0.5 0.49655 1.773 2.3548 0.9766 3652787 Neuro1_000251 CN1CCN(CC1)c2nc(NCCNc3ccc(cc3)[N+](=O)[O-])c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L10 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 0.438 0.43455 1.5516 0.4767 0.2917 3652788 Neuro1_000252 Cc1ccc2ncnc(Nc3cccc(c3)C(=O)O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L11 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.57 -0.7405 3652789 Neuro1_000253 COCCNc1nc(nc2ccccc12)c3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1418789 Neuro1_000254 CC1CCN(CC1)c2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L13 compound treatment 1.429 1.4396 3.7329 -0.471 -0.4561 -1.5281 -0.389 -0.39245 -1.4013 0.464 0.1087 1599005 Neuro1_000255 COc1ccccc1Nc2ncnc3ccc(I)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L14 compound treatment -0.267 -0.25636 -0.8006 -0.158 -0.1431 -0.4794 -0.208 -0.21145 -0.755 -1.1749 -0.9788 1165430 Neuro1_000256 CC(=O)Nc1ccc(Nc2nc(nc3ccccc23)c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L15 compound treatment 0.667 0.67764 2.1162 -0.235 -0.2201 -0.7374 -0.25 -0.25345 -0.905 0.2736 0.1132 1624986 Neuro1_000257 Oc1cccc(Nc2ncnc3ccc(I)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L16 compound treatment -0.235 -0.22436 -0.7007 -0.294 -0.2791 -0.9351 -0.389 -0.39245 -1.4013 -1.7534 -0.961 1706455 Neuro1_000258 O=C(CCc1ccccc1)Oc2ccc(Nc3ncnc4ccccc34)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L17 compound treatment -0.286 -0.27536 -0.8599 0.037 0.051904 0.1739 0.063 0.05955 0.2126 -0.2733 -0.3028 3652790 Neuro1_000259 CCOC(=O)c1nc(Nc2cc(ccc2O)[N+](=O)[O-])c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L18 compound treatment -0.176 -0.16536 -0.5164 -0.158 -0.1431 -0.4794 0.0 -0.0034497 -0.0123 -0.582 -0.8259 3211569 Neuro1_000260 CC(Nc1nc(nc2ccccc12)N3CCOCC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L19 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.5133 0.9497 1534926 Neuro1_000261 CC(C)C(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L20 compound treatment -0.111 -0.10036 -0.3134 -0.053 -0.038096 -0.1276 -0.111 -0.11445 -0.4086 -0.4906 -0.9246 3652791 Neuro1_000262 C(Nc1nc(nc2ccccc12)N3CCOCC3)C4CCCO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L21 compound treatment -0.353 -0.34236 -1.0692 -0.312 -0.2971 -0.9954 0.063 0.05955 0.2126 -1.0692 -0.7243 1624571 Neuro1_000263 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c4cccs4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L22 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.438 0.43455 1.5516 0.7121 0.4542 1447467 Neuro1_000264 COc1ccc(CCNc2ncnc3ccccc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L23 mock treatment -0.375 -0.36436 -1.1379 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.8635 -0.7261 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 L24 mock treatment 0.0 0.010639 0.0332 -0.158 -0.1431 -0.4794 0.059 0.05555 0.1983 -0.1431 -0.2752 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M01 compound treatment -0.333 -0.32236 -1.0067 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.7182 -0.6853 3652792 Neuro1_000265 Oc1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M02 compound treatment 0.286 0.29664 0.9264 0.071 0.085904 0.2878 -0.214 -0.21745 -0.7764 0.2527 0.2034 3652793 Neuro1_000266 CCN(CC)c1nc(nc2ccccc12)N3CCN(C)CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M03 compound treatment 1.214 1.2246 3.4695 -0.125 -0.1101 -0.3689 -0.2 -0.20345 -0.7264 1.3707 0.3846 1304107 Neuro1_000267 CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)c4cccnc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M04 compound treatment 0.611 0.62164 1.9413 -0.062 -0.047096 -0.1578 -0.2 -0.20345 -0.7264 0.6103 0.2936 3652794 Neuro1_000268 Cc1ccc(cc1)c2nc(N/N=C/c3c(O)ccc4ccccc34)c5ccccc5n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M05 compound treatment 0.143 0.15364 0.4798 -0.267 -0.2521 -0.8446 -0.133 -0.13645 -0.4872 -0.4919 -0.4527 1282699 Neuro1_000269 CC(Nc1nc(nc2ccccc12)c3cccnc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M06 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 -0.267 -0.27045 -0.9657 0.0249 0.0208 3652796 Neuro1_000270 COc1cc2ncnc(Nc3c(C)n(C)n(c4ccccc4)c3=O)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M07 compound treatment 0.462 0.47264 1.476 0.364 0.3789 1.2694 -0.286 -0.28945 -1.0335 0.9884 0.4484 1294207 Neuro1_000271 Clc1cccc(Nc2nc(N3CCOCC3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M08 compound treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.4259 -0.7369 3652797 Neuro1_000272 Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M09 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.375 0.37155 1.3266 1.3487 0.8693 1726085 Neuro1_000273 OCCN1CCN(CC1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M10 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.096 -0.1842 3652798 Neuro1_000274 COc1ccc(OC)c(Nc2nc(N3CCCCC3)c4ccccc4n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M11 compound treatment -0.111 -0.10036 -0.3134 0.111 0.1259 0.4218 0.733 0.72955 2.6049 1.5665 0.5895 1627384 Neuro1_000275 C(CN1CCOCC1)Nc2nc(nc3ccccc23)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M12 compound treatment -0.067 -0.056361 -0.176 -0.294 -0.2791 -0.9351 0.125 0.12155 0.434 -0.3909 -0.3738 3652799 Neuro1_000276 COc1ccc(OC)c(Nc2nc(NCCO)c3ccccc3n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M13 compound treatment -0.267 -0.25636 -0.8006 -0.25 -0.2351 -0.7876 -0.154 -0.15745 -0.5622 -1.2415 -0.9885 1298176 Neuro1_000277 CCCOc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M14 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4015 0.6085 3652800 Neuro1_000278 CCN1CCN(CC1)c2nc(NCCO)c3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M15 compound treatment 0.024 0.034639 0.1082 0.429 0.4439 1.4872 0.385 0.38155 1.3623 1.7076 0.8455 1359384 Neuro1_000279 CC(Nc1ncnc2ccc(Br)cc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M16 compound treatment 1.143 1.1536 3.3719 0.923 0.9379 3.1423 0.857 0.85355 3.0476 5.5205 0.9991 3652801 Neuro1_000280 Cc1ccccc1Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M17 compound treatment 0.429 0.43964 1.3729 0.385 0.3999 1.3398 0.571 0.56755 2.0265 2.7362 0.9806 3652802 Neuro1_000281 Oc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M18 compound treatment -0.267 -0.25636 -0.8006 -0.231 -0.2161 -0.724 -0.143 -0.14645 -0.5229 -1.1821 -0.9856 3652803 Neuro1_000282 Clc1ccc2nc(nc(N3CCCCC3)c2c1)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M19 compound treatment 0.2 0.21064 0.6578 0.538 0.5529 1.8524 -0.071 -0.07445 -0.2658 1.2958 0.6532 1533661 Neuro1_000283 CCCOc1ccc(cc1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M20 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 0.214 0.21055 0.7518 -0.0199 -0.0213 3652804 Neuro1_000284 [O-][N+](=O)c1cccc(c1)c2nc(N3CCN(CC3)c4ccccc4)c5ccccc5n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M21 compound treatment 0.533 0.54364 1.6977 0.533 0.5479 1.8356 0.5 0.49655 1.773 3.0636 0.9995 1672231 Neuro1_000285 CCOc1ccccc1Nc2ncnc3ccc(Br)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M22 compound treatment 0.308 0.31864 0.9951 0.538 0.5529 1.8524 0.5 0.49655 1.773 2.6676 0.9699 3652805 Neuro1_000286 [O-][N+](=O)c1cccc(c1)c2nc(N3CCCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M23 mock treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.429 0.42555 1.5194 1.0451 0.6564 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 M24 mock treatment -0.187 -0.17636 -0.5508 -0.235 -0.2201 -0.7374 -0.13 -0.13345 -0.4765 -1.0188 -0.983 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N01 compound treatment -0.357 -0.34636 -1.0816 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 -0.4538 -0.4035 3652806 Neuro1_000287 [O-][N+](=O)c1cccc(c1)c2nc(Nc3ccc(F)c(F)c3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N02 compound treatment -0.304 -0.29336 -0.9161 -0.318 -0.3031 -1.0155 -0.167 -0.17045 -0.6086 -1.4666 -0.9797 3652807 Neuro1_000288 CCN(CC)CCCNc1nc(nc2ccccc12)c3ccc(OC)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N03 compound treatment -0.412 -0.40136 -1.2534 0.929 0.9439 3.1624 0.214 0.21055 0.7518 1.5362 0.4409 3652808 Neuro1_000289 OCCNc1nc(nc2ccccc12)N3CCN(Cc4ccccc4)CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N04 compound treatment 1.533 1.5436 3.8457 2.133 2.1479 4.689 0.722 0.71855 2.5656 6.4088 0.9733 3652809 Neuro1_000290 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3nc(NC4CCCC4)c5ccccc5n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N05 compound treatment -0.375 -0.36436 -1.1379 -0.143 -0.1281 -0.4292 -0.267 -0.27045 -0.9657 -1.4622 -0.9416 3652810 Neuro1_000291 Cc1cc(C)c2nc(nc(NCc3ccc4OCOc4c3)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N06 compound treatment -0.312 -0.30136 -0.9411 -0.292 -0.2771 -0.9284 -0.286 -0.28945 -1.0335 -1.676 -0.9988 3652811 Neuro1_000292 OCCOCCNc1ncnc2ccc(I)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N07 compound treatment -0.214 -0.20336 -0.6351 -0.357 -0.3421 -1.1461 -0.077 -0.08045 -0.2872 -1.1942 -0.8903 3652812 Neuro1_000293 Cc1cc(C)c2nc(nc(NCCCN3CCOCC3)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N08 compound treatment -0.533 -0.52236 -1.6313 -0.235 -0.2201 -0.7374 -0.25 -0.25345 -0.905 -1.89 -0.9422 1144684 Neuro1_000294 Cc1ccc(O)c(Nc2nc(nc3ccccc23)c4ccc(Cl)cc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N09 compound treatment -0.083 -0.072361 -0.226 -0.179 -0.1641 -0.5498 -0.241 -0.24445 -0.8728 -0.9518 -0.9013 3652813 Neuro1_000295 C1CN(CCO1)c2ccc(Nc3nc(nc4ccccc34)N5CCOCC5)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N10 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4637 0.8252 3652814 Neuro1_000296 OC(=O)C1CCCN1c2nc(nc3ccccc23)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N11 compound treatment -0.471 -0.46036 -1.4377 -0.556 -0.5411 -1.8128 -0.392 -0.39545 -1.412 -2.6919 -0.9931 3652815 Neuro1_000297 CCN(CC)CCNc1nc(nc2ccccc12)c3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N12 compound treatment 0.333 0.34364 1.0731 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.5272 0.4866 1650814 Neuro1_000298 N(c1ccc(Oc2ccccc2)cc1)c3ncnc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N13 compound treatment 1.214 1.2246 3.4695 1.769 1.7839 4.3799 0.867 0.86355 3.0833 6.312 0.9891 3652816 Neuro1_000299 CC(=O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N14 compound treatment 0.611 0.62164 1.9413 1.714 1.7289 4.3267 0.353 0.34955 1.2481 4.3394 0.8849 3652817 Neuro1_000300 COc1ccc(Nc2nc(nc3ccccc23)N4CCCCC4)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N15 compound treatment 0.313 0.32364 1.0107 0.8 0.8149 2.7302 0.643 0.63955 2.2835 3.4782 0.9401 3652818 Neuro1_000301 CC(Nc1nc(nc2ccccc12)N3CCN(CC3)C(=O)c4ccc(Cl)cc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N16 compound treatment 1.143 1.1536 3.3719 1.385 1.3999 3.9628 1.4 1.3966 4.188 6.6526 0.996 1426920 Neuro1_000302 CN(C1CCN(C)CC1)c2nc(nc3ccccc23)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N17 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.5855 0.7799 1368755 Neuro1_000303 CCOC(=O)c1nc(Nc2ccc(F)cc2)c3ccccc3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N18 compound treatment 3.294 3.3046 4.9848 5.429 5.4439 6.0057 4.846 4.8426 6.2313 9.943 0.9956 3652819 Neuro1_000304 [O-][N+](=O)c1cc(ccc1NCCCNc2nc(nc3ccccc23)N4CCOCC4)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N19 compound treatment 0.769 0.77964 2.4347 0.846 0.8609 2.8843 1.462 1.4586 4.2688 5.5355 0.9714 1549121 Neuro1_000305 COc1ccc(Cl)cc1Nc2ncnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N20 compound treatment -0.8 -0.78936 -2.4651 -0.625 -0.6101 -2.044 -0.667 -0.67045 -2.3939 -3.9854 -0.9968 3652820 Neuro1_000306 Cc1cc(C)c2nc(nc(N3CCN(Cc4ccccc4)CC3)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N21 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.353 0.34955 1.2481 1.5616 0.9374 1173401 Neuro1_000307 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)C4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N22 compound treatment 1.75 1.7606 4.0559 1.471 1.4859 4.0664 2.133 2.1296 4.9546 7.5499 0.9954 1191667 Neuro1_000308 Fc1ccccc1c2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N23 mock treatment 0.467 0.47764 1.4916 0.353 0.3679 1.2326 0.222 0.21855 0.7803 2.0234 0.9698 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 N24 mock treatment 0.813 0.82364 2.5721 0.529 0.5439 1.8222 0.867 0.86355 3.0833 4.3173 0.9791 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O01 compound treatment 3.077 3.0876 4.8925 -0.079 -0.064096 -0.2147 0.105 0.10155 0.3626 2.91 0.5926 1510828 Neuro1_000309 Fc1ccccc1c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O02 compound treatment 2.4 2.4106 4.5386 2.474 2.4889 4.9254 2.125 2.1216 4.948 8.3207 0.9992 3652821 Neuro1_000310 CC(Nc1nc(nc2ccccc12)N3CCN(C)CC3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O03 compound treatment 0.625 0.63564 1.985 -0.444 -0.4291 -1.4376 -0.187 -0.19045 -0.68 -0.0765 -0.0301 1168079 Neuro1_000311 C1CN(CCO1)c2nc(nc3ccccc23)N4CCN(CC4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O04 compound treatment 1.643 1.6536 3.9561 1.267 1.2819 3.809 0.688 0.68455 2.4442 5.8944 0.9806 3652822 Neuro1_000312 COc1cccc(/C=N/Nc2nc(nc3ccccc23)c4cccnc4)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O05 compound treatment -0.556 -0.54536 -1.7031 -0.2 -0.1851 -0.6201 -0.212 -0.21545 -0.7693 -1.7855 -0.9068 1975084 Neuro1_000313 CC(C)(C)c1ccc(cc1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O06 compound treatment 0.375 0.38564 1.2043 -0.389 -0.3741 -1.2533 -0.375 -0.37845 -1.3513 -0.8085 -0.3672 3652824 Neuro1_000314 COc1ccc(CNc2nc(nc3c(OC)cccc23)C(Cl)(Cl)Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O07 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.111 -0.11445 -0.4086 -0.3078 -0.7008 1535722 Neuro1_000315 CN(C)c1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O08 compound treatment -0.1 -0.089361 -0.2791 -0.21 -0.1951 -0.6536 0.944 0.94055 3.3583 1.4004 0.408 3652825 Neuro1_000316 CCN1CCN(CC1)c2nc(NCC3CCCO3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O09 compound treatment -0.25 -0.23936 -0.7475 -0.289 -0.2741 -0.9183 -0.25 -0.25345 -0.905 -1.4842 -0.9959 1201288 Neuro1_000317 Cc1c(Cl)cccc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O10 compound treatment -0.133 -0.12236 -0.3821 -0.067 -0.052096 -0.1745 0.467 0.46355 1.6551 0.6342 0.3714 3652826 Neuro1_000318 Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O11 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.4228 -0.7253 1556983 Neuro1_000319 OCCN1CCN(CC1)c2nc(NCc3ccco3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.176 0.17255 0.6161 0.1755 0.2482 3652827 Neuro1_000320 C1CCC(CC1)Nc2nc(nc3ccccc23)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O13 compound treatment -0.217 -0.20636 -0.6444 -0.259 -0.2441 -0.8178 9.8 9.7966 7.0345 3.2172 0.4524 1641717 Neuro1_000321 COc1ccc(OC)c(Nc2ncnc3ccc(Br)cc23)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O14 compound treatment 0.4 0.41064 1.2824 0.462 0.4769 1.5978 0.167 0.16355 0.584 2.0 0.9388 3652828 Neuro1_000322 CN(C)c1ccc(Nc2nc(NCc3ccco3)c4ccccc4n2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O15 compound treatment -0.333 -0.32236 -1.0067 0.154 0.1689 0.5659 0.071 0.06755 0.2412 -0.1153 -0.0977 3652829 Neuro1_000323 CCCOc1ccc(cc1)c2nc(N3CCN(Cc4ccccc4)CC3)c5ccccc5n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O16 compound treatment 0.375 0.38564 1.2043 0.429 0.4439 1.4872 0.533 0.52955 1.8908 2.6456 0.9834 3652830 Neuro1_000324 Cc1ccc(OCCN2CCN(CC2)c3nc(NCc4ccco4)c5ccccc5n3)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O17 compound treatment -0.312 -0.30136 -0.9411 -0.267 -0.2521 -0.8446 0.0 -0.0034497 -0.0123 -1.0381 -0.8209 1330225 Neuro1_000325 CCCN(CCC)c1ncnc2ccc(Br)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O18 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.9259 0.9013 3652831 Neuro1_000326 COc1ccc(OC)c(Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-])c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O19 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.7513 0.7232 1494026 Neuro1_000327 CC1CCCCN1c2nc(nc3ccccc23)c4ccccc4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O20 compound treatment 0.75 0.76064 2.3754 0.243 0.2579 0.8641 0.667 0.66355 2.3692 3.2382 0.9347 1736348 Neuro1_000328 COc1ccc(OC)c(Nc2nc(nc3ccccc23)c4ccccc4F)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O21 compound treatment 0.8 0.81064 2.5315 1.133 1.1479 3.6156 1.133 1.1296 3.7917 5.7382 0.9862 1492306 Neuro1_000329 COc1ccc(Cl)cc1Nc2ncnc3ccc(Br)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O22 compound treatment 0.071 0.081639 0.2549 0.214 0.2289 0.7669 0.571 0.56755 2.0265 1.7599 0.8067 3652832 Neuro1_000330 Fc1ccc(Nc2nc(nc3ccccc23)c4ccccc4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O23 mock treatment -0.067 -0.056361 -0.176 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.1483 0.3097 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 O24 mock treatment 0.188 0.19864 0.6203 0.118 0.1329 0.4453 0.188 0.18455 0.6589 0.9957 0.9872 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P01 compound treatment 1.615 1.6256 3.9288 -0.118 -0.1031 -0.3454 0.563 0.55955 1.9979 3.2224 0.7289 3652833 Neuro1_000331 [O-][N+](=O)c1cccc(c1)c2nc(N3CCOCC3)c4ccccc4n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P02 compound treatment 0.125 0.13564 0.4236 -0.3 -0.2851 -0.9552 -0.222 -0.22545 -0.805 -0.7717 -0.585 3652834 Neuro1_000332 Oc1ccccc1Nc2nc(nc3ccccc23)c4ccccc4F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P03 compound treatment 1.045 1.0556 3.227 0.115 0.1299 0.4352 0.0 -0.0034497 -0.0123 2.1073 0.6471 3652835 Neuro1_000333 Cc1cc(C)c2nc(nc(NCCCN3CCCC3=O)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P04 compound treatment 1.3 1.3106 3.5802 1.389 1.4039 3.9677 1.3 1.2966 4.0494 6.6958 0.9986 3652836 Neuro1_000334 COc1ccc(Nc2nc(nc3ccccc23)N4CCN(CC4)S(=O)(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P05 compound treatment 3.471 3.4816 5.0542 1.0 1.0149 3.4002 0.833 0.82955 2.9619 6.5913 0.9731 3652837 Neuro1_000335 OCCNc1nc(Nc2ccc(Br)cc2)nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P06 compound treatment 0.118 0.12864 0.4017 -0.039 -0.024096 -0.0807 -0.348 -0.35145 -1.2549 -0.5392 -0.4084 1442987 Neuro1_000336 CC(O)CNc1ncnc2ccc(I)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P07 compound treatment 0.05 0.060639 0.1894 1.824 1.8389 4.4312 -0.444 -0.44745 -1.5976 1.7453 0.3702 3652838 Neuro1_000337 Cc1cc(C)c2nc(nc(N3CCN(CC3)C(=O)c4ccco4)c2c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P08 compound treatment -0.333 -0.32236 -1.0067 -0.333 -0.3181 -1.0657 -0.252 -0.25545 -0.9121 -1.7231 -0.998 1685272 Neuro1_000338 Oc1ccc(Cl)cc1Nc2nc(nc3ccccc23)c4ccc(Cl)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P09 compound treatment -0.176 -0.16536 -0.5164 -0.059 -0.044096 -0.1477 0.294 0.29055 1.0374 0.2155 0.1845 3652839 Neuro1_000339 [O-][N+](=O)c1ccc(NCCNc2nc(nc3ccccc23)N4CCCC4)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P10 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 3652840 Neuro1_000340 OC(=O)C1CCN(CC1)c2nc(nc3ccccc23)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P11 compound treatment 1.176 1.1866 3.418 0.941 0.9559 3.2026 0.016 0.01255 0.0448 3.8482 0.8216 3652841 Neuro1_000341 CN(C)CCCNc1nc(nc2ccccc12)c3cccc(Cl)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P12 compound treatment -0.125 -0.11436 -0.3571 -0.158 -0.1431 -0.4794 0.059 0.05555 0.1983 -0.3685 -0.585 3652842 Neuro1_000342 CCCCOc1ccccc1Nc2ncnc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P13 compound treatment 19.769 19.78 6.6617 17.857 17.872 7.0807 18.154 18.151 7.5505 12.2935 0.9987 1617765 Neuro1_000343 Ic1ccc2ncnc(NCc3ccco3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P14 compound treatment 1.5 1.5106 3.8108 1.619 1.6339 4.2302 1.2 1.1966 3.8994 6.8938 0.999 1544623 Neuro1_000344 O=C(Oc1ccc(Nc2ncnc3ccccc23)cc1)c4cccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P15 compound treatment -0.297 -0.28636 -0.8943 -0.465 -0.4501 -1.508 -0.457 -0.46045 -1.6441 -2.3361 -0.972 1134738 Neuro1_000345 Ic1ccc2ncnc(NCCc3ccccc3)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P16 compound treatment -0.295 -0.28436 -0.888 -0.233 -0.2181 -0.7307 -0.405 -0.40845 -1.4584 -1.7766 -0.9566 1366684 Neuro1_000346 C1CN(CCN1c2ncnc3ccccc23)c4ncnc5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P17 compound treatment 1.438 1.4486 3.743 1.5 1.5149 4.0999 1.133 1.1296 3.7917 6.7172 0.9992 3652843 Neuro1_000347 CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)C(=O)OCC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P18 compound treatment 0.313 0.32364 1.0107 0.412 0.4269 1.4303 0.667 0.66355 2.3692 2.7772 0.9426 3652844 Neuro1_000348 Cc1ccc(C)c(Nc2nc(NCCO)c3ccccc3n2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P19 compound treatment -0.187 -0.17636 -0.5508 -0.062 -0.047096 -0.1578 0.188 0.18455 0.6589 -0.0286 -0.0328 1361396 Neuro1_000349 C(N1CCN(CC1)c2nc(nc3ccccc23)c4ccccc4)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P20 compound treatment 0.313 0.32364 1.0107 0.125 0.1399 0.4687 0.375 0.37155 1.3266 1.6201 0.9352 3652845 Neuro1_000350 COc1ccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P21 compound treatment 0.063 0.073639 0.23 0.467 0.4819 1.6145 0.067 0.06355 0.2269 1.1959 0.7263 1450719 Neuro1_000351 CCCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P22 compound treatment 0.667 0.67764 2.1162 0.267 0.2819 0.9445 0.733 0.72955 2.6049 3.271 0.9382 3652846 Neuro1_000352 CN(C)CCCNc1ncnc2ccc(Br)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P23 mock treatment 0.176 0.18664 0.5829 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 0.4012 0.5048 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2435 P24 mock treatment 0.125 0.13564 0.4236 -0.187 -0.1721 -0.5766 0.438 0.43455 1.5516 0.8075 0.4726 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A01 compound treatment -0.071 -0.060361 -0.1885 -0.182 -0.1671 -0.5598 -0.167 -0.17045 -0.6086 -0.7834 -0.9237 3186439 PK04Pur_000242 CCCN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A02 compound treatment 0.02 0.030639 0.0957 0.143 0.1579 0.529 0.429 0.42555 1.5194 1.2379 0.7681 2143237 PK04Pur_000243 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A03 compound treatment -0.333 -0.32236 -1.0067 -0.308 -0.2931 -0.982 -0.231 -0.23445 -0.8371 -1.6315 -0.9969 3186457 PK04Pur_000244 CCCN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A04 compound treatment 0.176 0.18664 0.5829 0.357 0.3719 1.246 0.333 0.32955 1.1767 1.7352 0.9586 2144457 PK04Pur_000245 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A05 compound treatment -0.158 -0.14736 -0.4602 -0.231 -0.2161 -0.724 -0.214 -0.21745 -0.7764 -1.1319 -0.9783 3186522 PK04Pur_000246 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(Cc5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A06 compound treatment 0.2 0.21064 0.6578 0.357 0.3719 1.246 0.067 0.06355 0.2269 1.2302 0.862 2142097 PK04Pur_000247 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A07 compound treatment 0.214 0.22464 0.7015 0.214 0.2289 0.7669 0.071 0.06755 0.2412 0.987 0.9251 3186732 PK04Pur_000248 CN1C(=O)[C@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A08 compound treatment -0.067 -0.056361 -0.176 0.438 0.4529 1.5174 0.462 0.45855 1.6373 1.7197 0.768 2143945 PK04Pur_000249 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#CCCO)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A09 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 0.357 0.35355 1.2624 0.1502 0.103 3068183 PK04Pur_000250 OCCCOc1ccc(cc1)C2=N[C@](Cc3ccccc3N=[N+]=[N-])(CO2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A10 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.4922 -0.657 2144817 PK04Pur_000251 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A11 compound treatment -0.4 -0.38936 -1.2159 -0.375 -0.3601 -1.2064 -0.533 -0.53645 -1.9154 -2.5044 -0.9746 3187290 PK04Pur_000252 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A12 compound treatment 0.133 0.14364 0.4486 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.6471 0.9636 2144053 PK04Pur_000253 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A13 mock treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.091 0.08755 0.3126 -0.0888 -0.1467 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A14 mock treatment 0.286 0.29664 0.9264 0.308 0.3229 1.0818 0.077 0.07355 0.2626 1.3111 0.9053 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A15 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 -0.214 -0.21745 -0.7764 -0.3721 -0.4359 3068605 PK04Pur_000254 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A16 compound treatment 0.4 0.41064 1.2824 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.6157 0.4698 2144025 PK04Pur_000255 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A17 compound treatment -0.187 -0.17636 -0.5508 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 -0.0197 -0.0257 3067972 PK04Pur_000256 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4CN(CC=C)C3=O)[C@H](O2)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A18 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 2143969 PK04Pur_000257 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A19 mock treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 -0.062 -0.06545 -0.2337 0.211 0.3441 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A20 mock treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1998 -0.8442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A21 mock treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.214 0.21055 0.7518 0.6185 0.6742 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.4532 0.6434 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A23 mock treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 -0.041 -0.04445 -0.1587 -0.0413 -0.1232 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 A24 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0267 0.0804 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B01 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4359 0.8308 2141420 PK04Pur_000258 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B02 compound treatment -0.062 -0.051361 -0.1604 0.143 0.1579 0.529 0.133 0.12955 0.4626 0.4799 0.6658 3000708 PK04Pur_000259 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B03 compound treatment -0.176 -0.16536 -0.5164 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.3956 -0.5741 2141142 PK04Pur_000260 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B04 compound treatment 0.471 0.48164 1.5041 0.438 0.4529 1.5174 0.2 0.19655 0.7018 2.1496 0.9559 3089664 PK04Pur_000261 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B05 compound treatment 0.125 0.13564 0.4236 0.05 0.064904 0.2174 -0.071 -0.07445 -0.2658 0.2166 0.3972 2141453 PK04Pur_000262 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B06 compound treatment 0.667 0.67764 2.1162 0.5 0.5149 1.7251 0.4 0.39655 1.4159 3.0352 0.9869 3089768 PK04Pur_000263 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B07 compound treatment 0.286 0.29664 0.9264 0.286 0.3009 1.0081 0.154 0.15055 0.5375 1.4272 0.9703 2143973 PK04Pur_000264 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B08 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.0782 -0.1711 3089773 PK04Pur_000265 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B09 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.214 0.21055 0.7518 0.5923 0.6635 2144373 PK04Pur_000266 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B10 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.0617 -0.1883 3001180 PK04Pur_000267 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B11 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.9348 0.9781 2144881 PK04Pur_000268 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B12 compound treatment 0.222 0.23264 0.7265 0.188 0.2029 0.6798 0.125 0.12155 0.434 1.0625 0.9788 2141882 PK04Pur_000269 OCCOc1ccccc1[C@@H]2N3[C@H]([C@H](C(=O)Nc4nc5ccccc5s4)[C@@]26C(=O)Nc7ccccc76)C(=O)O[C@H]([C@H]3c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B13 mock treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.6604 0.7357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B14 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.143 -0.14645 -0.5229 -0.5111 -0.7785 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B15 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.0782 -0.1711 2143929 PK04Pur_000270 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B16 compound treatment -0.389 -0.37836 -1.1816 -0.375 -0.3601 -1.2064 0.133 0.12955 0.4626 -1.1117 -0.6349 2141904 PK04Pur_000271 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B17 compound treatment 0.267 0.27764 0.867 0.357 0.3719 1.246 0.214 0.21055 0.7518 1.654 0.9764 2141834 PK04Pur_000272 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B18 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.231 0.22755 0.8125 1.1438 0.9737 2141108 PK04Pur_000273 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B19 compound treatment 0.231 0.24164 0.7546 -0.071 -0.056096 -0.1879 0.167 0.16355 0.584 0.6643 0.6831 2141530 PK04Pur_000274 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B20 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 -0.133 -0.13645 -0.4872 -0.2155 -0.3704 2141222 PK04Pur_000275 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B21 mock treatment -0.187 -0.17636 -0.5508 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.1667 -0.2708 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B22 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.0782 -0.1711 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B23 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4188 0.8291 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 B24 mock treatment -0.176 -0.16536 -0.5164 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.5182 -0.8164 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C01 compound treatment -0.071 -0.060361 -0.1885 -0.286 -0.2711 -0.9082 -0.071 -0.07445 -0.2658 -0.7867 -0.8153 3068022 PK04Pur_000276 CCCN1C(=O)[C@]2(Cc3ccccc13)N=C(O[C@@H]2c4ccccc4)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C02 compound treatment 0.278 0.28864 0.9014 0.158 0.1729 0.5793 0.375 0.37155 1.3266 1.6208 0.9505 2144193 PK04Pur_000277 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C03 compound treatment -0.562 -0.55136 -1.7218 -0.278 -0.2631 -0.8814 -0.176 -0.17945 -0.6407 -1.8729 -0.9191 3068062 PK04Pur_000278 CCCN1C(=O)[C@@]2(CC=C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C04 compound treatment 0.211 0.22164 0.6922 0.333 0.3479 1.1656 0.188 0.18455 0.6589 1.453 0.964 2143985 PK04Pur_000279 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C05 compound treatment -0.118 -0.10736 -0.3353 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.4136 -0.8296 3068116 PK04Pur_000280 CCCN1C(=O)[C@]2(Cc3ccccc3)N=C(O[C@@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C06 compound treatment 0.053 0.063639 0.1987 0.1 0.1149 0.385 0.118 0.11455 0.409 0.5731 0.962 2144905 PK04Pur_000281 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C07 compound treatment -0.25 -0.23936 -0.7475 -0.235 -0.2201 -0.7374 -0.067 -0.07045 -0.2515 -1.0025 -0.9285 3186733 PK04Pur_000282 CCCN1C(=O)[C@@]2(Cc3ccccc13)N=C(O[C@H]2c4ccccc4)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C08 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.2 0.19655 0.7018 0.8168 0.8355 2144737 PK04Pur_000283 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C09 compound treatment -0.437 -0.42636 -1.3315 -0.533 -0.5181 -1.7358 -0.267 -0.27045 -0.9657 -2.3284 -0.9737 3068274 PK04Pur_000284 COC(=O)[C@]1(CCC(=O)OC(C)(C)C)N=C(O[C@@H]1c2ccccc2N=[N+]=[N-])c3ccc(OCCCO)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C10 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.267 0.26355 0.941 0.9607 0.8912 2143225 PK04Pur_000285 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C11 mock treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.4976 0.9615 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C12 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C13 compound treatment 0.133 0.14364 0.4486 0.4 0.4149 1.3901 0.357 0.35355 1.2624 1.7904 0.9274 3187457 PK04Pur_000286 OCCCOc1ccc(cc1)C2=N[C@]3(CC=C)[C@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C14 compound treatment -0.118 -0.10736 -0.3353 -0.3 -0.2851 -0.9552 -0.187 -0.19045 -0.68 -1.1376 -0.9329 2142957 PK04Pur_000287 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C15 mock treatment -0.059 -0.048361 -0.151 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.2947 0.5748 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C16 mock treatment -0.158 -0.14736 -0.4602 -0.118 -0.1031 -0.3454 0.188 0.18455 0.6589 -0.0847 -0.0968 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C17 mock treatment -0.059 -0.048361 -0.151 0.05 0.064904 0.2174 0.0 -0.0034497 -0.0123 0.0312 0.1179 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C18 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.3855 0.814 2141464 PK04Pur_000288 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C19 mock treatment -0.118 -0.10736 -0.3353 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.2744 -0.7644 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C20 mock treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.5263 0.9624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C21 mock treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 -0.187 -0.19045 -0.68 -0.8118 -0.9527 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C23 mock treatment -0.118 -0.10736 -0.3353 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.281 0.3864 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 C24 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.5808 -0.6322 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D01 compound treatment 0.2 0.21064 0.6578 0.917 0.9319 3.1222 -0.118 -0.12145 -0.4336 1.932 0.6 2141445 PK04Pur_000289 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D02 compound treatment 0.353 0.36364 1.1356 0.5 0.5149 1.7251 0.176 0.17255 0.6161 2.0073 0.9314 3089333 PK04Pur_000290 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@H]1OC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D03 compound treatment 0.0 0.010639 0.0332 0.833 0.8479 2.8407 0.188 0.18455 0.6589 2.0397 0.6994 2141179 PK04Pur_000291 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D04 compound treatment 0.389 0.39964 1.248 0.0 0.014904 0.0499 0.467 0.46355 1.6551 1.705 0.8223 3000714 PK04Pur_000292 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D05 compound treatment -0.056 -0.045361 -0.1417 0.278 0.2929 0.9813 0.0 -0.0034497 -0.0123 0.4777 0.4817 2141541 PK04Pur_000293 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D06 compound treatment 0.105 0.11564 0.3611 0.278 0.2929 0.9813 0.0 -0.0034497 -0.0123 0.7679 0.7344 3089764 PK04Pur_000294 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2c(C)cccc2OC)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D07 compound treatment -0.059 -0.048361 -0.151 -0.167 -0.1521 -0.5096 0.133 0.12955 0.4626 -0.1143 -0.1623 2144657 PK04Pur_000295 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D08 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.176 0.17255 0.6161 0.1832 0.2813 3089774 PK04Pur_000296 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D09 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 -0.176 -0.17945 -0.6407 -0.0937 -0.1292 2143037 PK04Pur_000297 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D10 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3001092 PK04Pur_000298 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D11 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D12 mock treatment -0.062 -0.051361 -0.1604 -0.111 -0.096096 -0.3219 -0.062 -0.06545 -0.2337 -0.4134 -0.9638 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D13 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.059 -0.06245 -0.223 -0.4202 -0.9418 2143325 PK04Pur_000299 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D14 compound treatment 0.133 0.14364 0.4486 0.056 0.070904 0.2376 -0.294 -0.29745 -1.0621 -0.217 -0.1844 2141706 PK04Pur_000300 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D15 mock treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.235 0.23155 0.8268 0.417 0.4972 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D16 mock treatment -0.105 -0.094361 -0.2947 -0.222 -0.2071 -0.6938 0.2 0.19655 0.7018 -0.1655 -0.1607 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D17 compound treatment 0.222 0.23264 0.7265 0.053 0.067904 0.2275 0.063 0.05955 0.2126 0.6736 0.8521 2141376 PK04Pur_000301 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D18 compound treatment -0.111 -0.10036 -0.3134 -0.056 -0.041096 -0.1377 0.059 0.05555 0.1983 -0.1459 -0.3688 2141703 PK04Pur_000302 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D19 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.5209 0.9468 2143965 PK04Pur_000303 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D20 compound treatment -0.222 -0.21136 -0.6601 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.4677 -0.6935 2141524 PK04Pur_000304 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D21 mock treatment 0.118 0.12864 0.4017 0.125 0.1399 0.4687 -0.059 -0.06245 -0.223 0.3738 0.5695 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D22 mock treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 -0.1904 -0.3806 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D23 mock treatment -0.125 -0.11436 -0.3571 -0.187 -0.1721 -0.5766 0.063 0.05955 0.2126 -0.4163 -0.5857 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 D24 mock treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.1738 -0.5366 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E01 mock treatment -0.25 -0.23936 -0.7475 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.7291 -0.8757 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E02 mock treatment -0.133 -0.12236 -0.3821 0.214 0.2289 0.7669 0.133 0.12955 0.4626 0.4892 0.5024 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E03 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4454 0.9965 3186505 PK04Pur_000305 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E04 compound treatment 0.571 0.58164 1.8164 0.308 0.3229 1.0818 0.143 0.13955 0.4983 1.961 0.9028 2142633 PK04Pur_000306 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E05 compound treatment -0.6 -0.58936 -1.8405 -0.467 -0.4521 -1.5147 -0.071 -0.07445 -0.2658 -2.0906 -0.8717 3068117 PK04Pur_000307 CCCN1C(=O)[C@]2(CC=C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E06 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.2158 0.3124 2143169 PK04Pur_000308 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 3068669 PK04Pur_000309 CCOC(=O)N1C(N=C(N1C(=O)OCC)c2ccc(OCCCO)cc2)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 2142677 PK04Pur_000310 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E09 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.2351 -0.7352 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E10 mock treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.9417 0.9747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E11 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.082 -0.08545 -0.3051 -0.4887 -0.7324 3187293 PK04Pur_000311 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E12 compound treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.3081 -0.7945 2144037 PK04Pur_000312 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NC[C@H](O)c7ccccc7)c8cc(C#CC9(O)CCCCCC9)ccc18 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E13 compound treatment -0.286 -0.27536 -0.8599 -0.083 -0.068096 -0.2281 -0.154 -0.15745 -0.5622 -0.9528 -0.9053 3068518 PK04Pur_000313 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E14 compound treatment 0.267 0.27764 0.867 -0.067 -0.052096 -0.1745 -0.267 -0.27045 -0.9657 -0.1577 -0.1204 2143297 PK04Pur_000314 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3186298 PK04Pur_000315 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CC=C)C3=O)[C@@H](O2)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E16 compound treatment 0.2 0.21064 0.6578 0.231 0.2459 0.8239 0.071 0.06755 0.2412 0.9947 0.9197 2144197 PK04Pur_000316 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E17 mock treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.0503 0.0815 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E18 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E19 mock treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.2244 -0.8423 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E20 mock treatment -0.125 -0.11436 -0.3571 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.2991 0.3126 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E21 mock treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 -0.214 -0.21745 -0.7764 -0.0309 -0.0329 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E22 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E23 mock treatment -0.062 -0.051361 -0.1604 0.056 0.070904 0.2376 0.067 0.06355 0.2269 0.1756 0.4802 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 E24 mock treatment -0.133 -0.12236 -0.3821 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 -0.3425 -0.5299 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F01 mock treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.2046 0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F02 mock treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 0.267 0.26355 0.941 0.3645 0.3287 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F03 compound treatment 0.313 0.32364 1.0107 0.133 0.1479 0.4955 0.133 0.12955 0.4626 1.1367 0.934 2141805 PK04Pur_000317 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F04 compound treatment 0.412 0.42264 1.3199 0.5 0.5149 1.7251 -0.333 -0.33645 -1.2013 1.0644 0.4288 3089662 PK04Pur_000318 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2c3ccccc3)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F05 compound treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 0.286 0.28255 1.0089 1.1325 0.9318 2141134 PK04Pur_000319 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F06 compound treatment 0.2 0.21064 0.6578 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 0.2906 0.3612 3089769 PK04Pur_000320 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F07 compound treatment 0.214 0.22464 0.7015 0.769 0.7839 2.6263 0.308 0.30455 1.0874 2.5491 0.8707 2144825 PK04Pur_000321 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F08 compound treatment -0.062 -0.051361 -0.1604 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.3327 0.5797 3089775 PK04Pur_000322 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccc5OCOc5c4)[C@@H]1OC(=O)Nc6ccc7OCOc7c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F09 mock treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.1774 0.3372 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F10 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.3545 -0.7542 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F11 compound treatment 0.2 0.21064 0.6578 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.7814 0.9314 2143405 PK04Pur_000323 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F12 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.9273 0.9711 2141372 PK04Pur_000324 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F13 compound treatment -0.062 -0.051361 -0.1604 0.429 0.4439 1.4872 0.0 -0.0034497 -0.0123 0.7589 0.5073 2142773 PK04Pur_000325 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F14 compound treatment 0.2 0.21064 0.6578 0.059 0.073904 0.2476 -0.133 -0.13645 -0.4872 0.2415 0.2823 2141167 PK04Pur_000326 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F15 compound treatment 0.267 0.27764 0.867 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.9259 0.9013 2142745 PK04Pur_000327 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F16 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.1777 0.3552 2141117 PK04Pur_000328 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F17 mock treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.4311 0.7472 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F18 mock treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4377 0.9982 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F19 compound treatment 0.133 0.14364 0.4486 0.308 0.3229 1.0818 0.462 0.45855 1.6373 1.8289 0.9085 2142065 PK04Pur_000329 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F20 compound treatment -0.187 -0.17636 -0.5508 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.1075 0.1397 2141354 PK04Pur_000330 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F21 mock treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.062 -0.06545 -0.2337 -0.2165 -0.7375 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F22 mock treatment 0.071 0.081639 0.2549 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.3643 -0.5051 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F23 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.125 0.12155 0.434 0.4204 0.8284 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 F24 mock treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.538 -0.8116 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G01 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.574 0.7713 3186440 PK04Pur_000331 CCCN1C(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G02 compound treatment 0.438 0.44864 1.4011 0.526 0.5409 1.8122 0.25 0.24655 0.8803 2.3634 0.9631 2142117 PK04Pur_000332 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G03 mock treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.2821 -0.5523 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G04 mock treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 0.067 0.06355 0.2269 -0.0478 -0.076 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G05 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3881 0.7799 3186590 PK04Pur_000333 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(C(=O)c5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G06 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4122 0.8349 2143073 PK04Pur_000334 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G07 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.6569 0.9632 3068670 PK04Pur_000335 COCCCNC(=O)C1ON(C(=N1)c2ccc(OCCCO)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G08 compound treatment 0.063 0.073639 0.23 -0.353 -0.3381 -1.1327 0.533 0.52955 1.8908 0.5704 0.2574 2144209 PK04Pur_000336 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G09 compound treatment -0.125 -0.11436 -0.3571 -0.25 -0.2351 -0.7876 -0.2 -0.20345 -0.7264 -1.0803 -0.9565 3068314 PK04Pur_000337 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CCS(=O)(=O)c6ccccc6)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G10 compound treatment 0.143 0.15364 0.4798 0.067 0.081904 0.2744 0.467 0.46355 1.6551 1.391 0.7972 2144185 PK04Pur_000338 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(O)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G11 compound treatment -0.75 -0.73936 -2.3089 -0.389 -0.3741 -1.2533 -0.5 -0.50345 -1.7976 -3.0945 -0.9721 3187373 PK04Pur_000339 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G12 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.2771 0.8992 2143253 PK04Pur_000340 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G13 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.4661 -0.7167 3068543 PK04Pur_000341 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(Cc5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G14 compound treatment -0.059 -0.048361 -0.151 0.056 0.070904 0.2376 0.067 0.06355 0.2269 0.181 0.5005 2142017 PK04Pur_000342 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G15 compound treatment -0.222 -0.21136 -0.6601 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.6335 -0.7708 3186313 PK04Pur_000343 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G16 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.445 -0.7738 2142125 PK04Pur_000344 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G17 mock treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3397 -0.6627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G18 compound treatment 0.412 0.42264 1.3199 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.9219 0.6879 2144013 PK04Pur_000345 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G19 mock treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.1466 -0.2614 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G20 mock treatment -0.059 -0.048361 -0.151 -0.235 -0.2201 -0.7374 -0.059 -0.06245 -0.223 -0.6417 -0.8174 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G21 mock treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 0.067 0.06355 0.2269 -0.4163 -0.4985 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G22 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.218 -0.7009 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G23 mock treatment -0.187 -0.17636 -0.5508 0.056 0.070904 0.2376 -0.059 -0.06245 -0.223 -0.3096 -0.4838 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 G24 mock treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3963 0.7588 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H01 compound treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 0.222 0.21855 0.7803 0.719 0.8489 2141552 PK04Pur_000346 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H02 compound treatment 0.333 0.34364 1.0731 0.389 0.4039 1.3532 0.0 -0.0034497 -0.0123 1.3937 0.807 3089363 PK04Pur_000347 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc3OCOc3c2)[C@H](OC(=O)Nc4ccccc4)[C@H]1OC(=O)Nc5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H03 mock treatment 0.176 0.18664 0.5829 0.278 0.2929 0.9813 0.0 -0.0034497 -0.0123 0.896 0.785 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H04 mock treatment -0.059 -0.048361 -0.151 -0.118 -0.1031 -0.3454 0.267 0.26355 0.941 0.2567 0.2532 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H05 compound treatment 0.095 0.10564 0.3299 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2122 0.6355 2143933 PK04Pur_000348 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H06 compound treatment -0.211 -0.20036 -0.6257 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.048 0.0528 3089770 PK04Pur_000349 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H07 compound treatment 0.688 0.69864 2.1818 0.333 0.3479 1.1656 0.643 0.63955 2.2835 3.251 0.9657 2142833 PK04Pur_000350 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H08 compound treatment -0.056 -0.045361 -0.1417 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.0483 0.1743 3089828 PK04Pur_000351 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H09 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.118 0.11455 0.409 0.9868 0.9798 2142913 PK04Pur_000352 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H10 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.25 0.24655 0.8803 0.3155 0.3462 3001093 PK04Pur_000353 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc4ccccc4c5ccccc5)[C@@H]1OC(=O)Nc6ccccc6c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H11 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.5404 0.8448 2142929 PK04Pur_000354 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H12 compound treatment -0.062 -0.051361 -0.1604 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.0493 -0.1645 2141344 PK04Pur_000355 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H13 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.111 0.10755 0.384 0.5871 0.8389 2144305 PK04Pur_000356 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H14 compound treatment 0.267 0.27764 0.867 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.5028 0.5413 2141178 PK04Pur_000357 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H15 compound treatment 0.278 0.28864 0.9014 0.111 0.1259 0.4218 0.278 0.27455 0.9803 1.3299 0.952 2142729 PK04Pur_000358 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H16 compound treatment 0.333 0.34364 1.0731 0.611 0.6259 2.097 0.563 0.55955 1.9979 2.9838 0.966 2141838 PK04Pur_000359 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H17 compound treatment 0.05 0.060639 0.1894 0.316 0.3309 1.1086 -0.059 -0.06245 -0.223 0.6207 0.5413 2141728 PK04Pur_000360 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H18 compound treatment -0.158 -0.14736 -0.4602 -0.045 -0.030096 -0.1008 -0.118 -0.12145 -0.4336 -0.5743 -0.8969 2141782 PK04Pur_000361 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H19 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 0.0673 0.2321 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H20 mock treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 -0.111 -0.11445 -0.4086 -0.391 -0.768 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H21 mock treatment 0.235 0.24564 0.7671 -0.235 -0.2201 -0.7374 0.188 0.18455 0.6589 0.3976 0.3177 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H22 mock treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 0.267 0.26355 0.941 0.2377 0.2323 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H23 mock treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 -0.312 -0.31545 -1.1263 -1.0694 -0.864 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 H24 mock treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 0.059 0.05555 0.1983 0.06 0.2519 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I01 compound treatment -0.143 -0.13236 -0.4134 -0.083 -0.068096 -0.2281 -0.154 -0.15745 -0.5622 -0.6949 -0.9466 3068024 PK04Pur_000362 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I02 compound treatment 0.333 0.34364 1.0731 0.063 0.077904 0.261 0.125 0.12155 0.434 1.0208 0.8603 2141945 PK04Pur_000363 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(OCCO)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I03 compound treatment -0.333 -0.32236 -1.0067 -0.214 -0.1991 -0.667 -0.286 -0.28945 -1.0335 -1.563 -0.9833 3068063 PK04Pur_000364 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(Cc5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I04 compound treatment 0.133 0.14364 0.4486 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.0172 -0.0266 2142689 PK04Pur_000365 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I05 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I06 mock treatment -0.187 -0.17636 -0.5508 -0.133 -0.1181 -0.3957 -0.267 -0.27045 -0.9657 -1.1039 -0.9355 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I07 compound treatment 0.385 0.39564 1.2355 0.643 0.6579 2.2042 0.333 0.32955 1.1767 2.6653 0.9562 3067927 PK04Pur_000366 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)NCC(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I08 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.4789 0.5972 2144745 PK04Pur_000367 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I09 compound treatment -0.267 -0.25636 -0.8006 -0.187 -0.1721 -0.5766 -0.286 -0.28945 -1.0335 -1.3918 -0.9741 3068365 PK04Pur_000368 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I10 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.1799 0.4893 2144897 PK04Pur_000369 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I11 compound treatment -0.267 -0.25636 -0.8006 -0.235 -0.2201 -0.7374 -0.133 -0.13645 -0.4872 -1.1692 -0.9805 3068460 PK04Pur_000370 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I12 compound treatment -0.2 -0.18936 -0.5914 -0.059 -0.044096 -0.1477 -0.176 -0.17945 -0.6407 -0.7966 -0.9008 2143957 PK04Pur_000371 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I13 compound treatment -0.286 -0.27536 -0.8599 -0.083 -0.068096 -0.2281 -0.308 -0.31145 -1.112 -1.2702 -0.8919 3187540 PK04Pur_000372 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I14 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 2142105 PK04Pur_000373 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I15 compound treatment -0.143 -0.13236 -0.4134 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.3659 -0.7904 3186316 PK04Pur_000374 OCCCOc1ccc(cc1)C2=N[C@@]3(CC=C)[C@@H](O2)c4ccccc4N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I16 compound treatment 0.4 0.41064 1.2824 0.583 0.5979 2.0032 0.308 0.30455 1.0874 2.5247 0.9654 2144233 PK04Pur_000375 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I17 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I18 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 0.0383 0.1197 2141332 PK04Pur_000376 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I19 mock treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.1273 0.1553 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I20 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.2578 -0.3376 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I21 mock treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 -0.143 -0.14645 -0.5229 -0.2703 -0.3522 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I22 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1845 -0.5113 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I23 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.067 -0.07045 -0.2515 -0.2171 -0.7267 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 I24 mock treatment -0.067 -0.056361 -0.176 -0.333 -0.3181 -1.0657 -0.341 -0.34445 -1.2299 -1.427 -0.8718 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J01 compound treatment 0.176 0.18664 0.5829 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.4951 0.6451 2141816 PK04Pur_000377 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J02 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.133 0.12955 0.4626 1.0896 0.9806 3089657 PK04Pur_000378 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J03 compound treatment 0.063 0.073639 0.23 0.286 0.3009 1.0081 0.071 0.06755 0.2412 0.8541 0.8044 2141717 PK04Pur_000379 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J04 compound treatment 0.438 0.44864 1.4011 0.533 0.5479 1.8356 0.267 0.26355 0.941 2.412 0.9673 3000914 PK04Pur_000380 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J05 mock treatment -0.187 -0.17636 -0.5508 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.1667 -0.2708 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J06 mock treatment 0.143 0.15364 0.4798 0.133 0.1479 0.4955 0.077 0.07355 0.2626 0.7147 0.9684 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J07 compound treatment 0.357 0.36764 1.1481 0.333 0.3479 1.1656 0.385 0.38155 1.3623 2.1224 0.9969 2142765 PK04Pur_000381 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J08 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 3001020 PK04Pur_000382 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J09 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.1702 0.4537 2143925 PK04Pur_000383 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J10 compound treatment -0.214 -0.20336 -0.6351 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -1.0266 -0.9965 3186916 PK04Pur_000384 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J11 compound treatment 0.333 0.34364 1.0731 0.176 0.1909 0.6396 0.2 0.19655 0.7018 1.394 0.9729 2143377 PK04Pur_000385 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J12 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.3226 -0.7337 2065845 PK04Pur_000386 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J13 compound treatment 0.643 0.65364 2.0412 0.462 0.4769 1.5978 0.429 0.42555 1.5194 2.9782 0.9912 2144009 PK04Pur_000387 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J14 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 -0.118 -0.12145 -0.4336 -0.6994 -0.9985 2141519 PK04Pur_000388 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J15 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.3362 -0.7893 2144273 PK04Pur_000389 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J16 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.214 0.21055 0.7518 1.3959 0.9835 2141427 PK04Pur_000390 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J17 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.1898 0.6125 2141107 PK04Pur_000391 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J18 compound treatment 0.143 0.15364 0.4798 0.286 0.3009 1.0081 0.286 0.28255 1.0089 1.4415 0.958 2141172 PK04Pur_000392 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J19 compound treatment 0.571 0.58164 1.8164 0.357 0.3719 1.246 0.357 0.35355 1.2624 2.4969 0.9835 2142697 PK04Pur_000393 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J20 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 2141189 PK04Pur_000394 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J21 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0665 0.2195 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J22 mock treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.346 -0.557 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J23 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.3474 -0.6809 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 J24 mock treatment -0.133 -0.12236 -0.3821 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 -0.0553 -0.0927 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K01 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 -0.333 -0.33645 -1.2013 -1.0324 -0.7634 3186455 PK04Pur_000395 CN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K02 compound treatment 0.389 0.39964 1.248 0.368 0.3829 1.2828 0.0 -0.0034497 -0.0123 1.4541 0.8124 2143145 PK04Pur_000396 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K03 compound treatment -0.263 -0.25236 -0.7881 -0.412 -0.3971 -1.3304 0.267 0.26355 0.941 -0.6798 -0.3756 3068064 PK04Pur_000397 CC(C)(C)OC(=O)CC[C@]12N=C(O[C@@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K04 compound treatment -0.4 -0.38936 -1.2159 0.054 0.068904 0.2309 -0.471 -0.47445 -1.694 -1.5468 -0.7373 2142905 PK04Pur_000398 COCCOC(=O)N1C(=O)[C@@]2([C@H]([C@H]3N([C@H]2c4ccc(O)cc4)[C@@H]([C@@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)NCC=C)c7cc(C#Cc8ccc(OC)cc8)ccc17 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K05 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 0.133 0.12955 0.4626 1.1376 0.9661 3068121 PK04Pur_000399 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4CN(C(=O)c5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K06 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 2143913 PK04Pur_000400 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K07 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.4 0.39655 1.4159 0.7456 0.5232 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K08 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.2 -0.20345 -0.7264 -0.3613 -0.4583 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K09 compound treatment -0.312 -0.30136 -0.9411 -0.067 -0.052096 -0.1745 -0.187 -0.19045 -0.68 -1.0367 -0.883 3187286 PK04Pur_000401 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4)[C@@H](O2)c5ccccc5N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K10 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 0.467 0.46355 1.6551 1.6303 0.8766 2144721 PK04Pur_000402 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K11 compound treatment -0.062 -0.051361 -0.1604 -0.278 -0.2631 -0.8814 -0.353 -0.35645 -1.2727 -1.3363 -0.8586 3187377 PK04Pur_000403 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CCS(=O)(=O)c5ccccc5)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K12 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.1785 0.5024 2143889 PK04Pur_000404 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccccc4OCCO)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)Nc7nc8ccccc8s7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K13 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.4639 0.7965 3187544 PK04Pur_000405 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(CC=C)C3=O)[C@H](O2)c5ccccc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K14 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 -0.4 -0.40345 -1.4405 -0.6956 -0.4597 2143937 PK04Pur_000406 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K15 mock treatment -0.125 -0.11436 -0.3571 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.2024 0.2518 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K16 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.143 -0.14645 -0.5229 -0.4957 -0.7736 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K17 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.2 -0.20345 -0.7264 -0.6287 -0.7594 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K18 compound treatment 0.533 0.54364 1.6977 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.9306 0.9347 3000699 PK04Pur_000407 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K19 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.1178 -0.4015 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K20 mock treatment -0.056 -0.045361 -0.1417 -0.158 -0.1431 -0.4794 -0.167 -0.17045 -0.6086 -0.7099 -0.9014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K21 mock treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.6131 -0.8793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K22 mock treatment -0.214 -0.20336 -0.6351 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.7486 -0.9427 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K23 mock treatment -0.067 -0.056361 -0.176 0.235 0.2499 0.8373 -0.187 -0.19045 -0.68 -0.0108 -0.0099 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 K24 mock treatment -0.125 -0.11436 -0.3571 0.25 0.2649 0.8875 -0.125 -0.12845 -0.4586 0.0414 0.039 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L01 compound treatment 0.294 0.30464 0.9514 -0.167 -0.1521 -0.5096 -0.111 -0.11445 -0.4086 0.0191 0.0166 2141200 PK04Pur_000408 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L02 compound treatment 0.176 0.18664 0.5829 0.111 0.1259 0.4218 0.294 0.29055 1.0374 1.179 0.9339 3000713 PK04Pur_000409 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L03 compound treatment 0.444 0.45464 1.4198 0.526 0.5409 1.8122 0.118 0.11455 0.409 2.1021 0.899 2141365 PK04Pur_000410 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L04 compound treatment 0.294 0.30464 0.9514 0.333 0.3479 1.1656 -0.053 -0.05645 -0.2016 1.1058 0.7285 3089723 PK04Pur_000411 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L05 compound treatment 0.421 0.43164 1.348 0.5 0.5149 1.7251 -0.053 -0.05645 -0.2016 1.6579 0.7541 2144045 PK04Pur_000412 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L06 compound treatment -0.118 -0.10736 -0.3353 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.2744 -0.7644 3001007 PK04Pur_000413 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L07 mock treatment -0.167 -0.15636 -0.4883 -0.235 -0.2201 -0.7374 -0.187 -0.19045 -0.68 -1.1003 -0.9862 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L08 mock treatment -0.056 -0.045361 -0.1417 -0.167 -0.1521 -0.5096 -0.118 -0.12145 -0.4336 -0.6263 -0.9158 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L09 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.2283 0.3122 2142649 PK04Pur_000414 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L10 compound treatment 0.2 0.21064 0.6578 -0.133 -0.1181 -0.3957 0.133 0.12955 0.4626 0.4184 0.4669 1952975 PK04Pur_000415 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L11 compound treatment -0.059 -0.048361 -0.151 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.5679 -0.9219 2144237 PK04Pur_000416 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L12 compound treatment -0.062 -0.051361 -0.1604 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.0316 0.1135 2141574 PK04Pur_000417 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L13 compound treatment 0.286 0.29664 0.9264 0.429 0.4439 1.4872 0.588 0.58455 2.0872 2.5985 0.9535 2144297 PK04Pur_000418 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L14 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 0.313 0.30955 1.1053 0.6856 0.6022 2141772 PK04Pur_000419 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L15 mock treatment -0.111 -0.10036 -0.3134 -0.316 -0.3011 -1.0088 -0.294 -0.29745 -1.0621 -1.3765 -0.919 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L16 mock treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.267 0.26355 0.941 0.365 0.3778 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L17 compound treatment 0.313 0.32364 1.0107 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 1.1739 0.8115 2141394 PK04Pur_000420 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L18 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.004 -0.0066 2141520 PK04Pur_000421 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L19 compound treatment 0.118 0.12864 0.4017 0.294 0.3089 1.0349 0.133 0.12955 0.4626 1.0965 0.9117 2143373 PK04Pur_000422 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L20 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.5668 0.7657 2141430 PK04Pur_000423 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L21 mock treatment -0.059 -0.048361 -0.151 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.3227 -0.7618 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L22 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L23 mock treatment -0.111 -0.10036 -0.3134 0.105 0.1199 0.4017 0.053 0.04955 0.1769 0.1531 0.2839 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 L24 mock treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 -0.062 -0.06545 -0.2337 -0.6884 -0.9429 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M01 compound treatment -0.133 -0.12236 -0.3821 -0.077 -0.062096 -0.208 -0.077 -0.08045 -0.2872 -0.5066 -0.9716 3186456 PK04Pur_000424 CCCN1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(O[C@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M02 compound treatment 0.111 0.12164 0.3799 0.286 0.3009 1.0081 0.4 0.39655 1.4159 1.6188 0.9099 2142777 PK04Pur_000425 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M03 compound treatment -0.071 -0.060361 -0.1885 -0.25 -0.2351 -0.7876 -0.077 -0.08045 -0.2872 -0.7294 -0.8488 3068072 PK04Pur_000426 CN1C(=O)[C@]2(CCC(=O)OC(C)(C)C)N=C(O[C@@H]2c3ccccc13)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M04 compound treatment 0.786 0.79664 2.4878 0.462 0.4769 1.5978 0.286 0.28255 1.0089 2.9413 0.9415 2142693 PK04Pur_000427 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M05 compound treatment -0.5 -0.48936 -1.5282 -0.714 -0.6991 -2.3422 -0.643 -0.64645 -2.3082 -3.5672 -0.9837 3068122 PK04Pur_000428 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(Cc4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M06 compound treatment 0.714 0.72464 2.263 0.385 0.3999 1.3398 0.5 0.49655 1.773 3.1037 0.9786 2144453 PK04Pur_000429 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M07 mock treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 -0.067 -0.07045 -0.2515 -0.253 -0.4572 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M08 compound treatment 0.188 0.19864 0.6203 0.071 0.085904 0.2878 0.2 0.19655 0.7018 0.9295 0.9486 2143257 PK04Pur_000430 COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@@H]2c4ccc(OCCO)cc4)[C@H]([C@H](OC3=O)c5ccccc5)c6ccccc6)C(=O)N7CCc8cc(OC)c(OC)cc8C7)c9cc(C#Cc%10ccc(OC)cc%10)ccc19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M09 mock treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 -0.1997 -0.3695 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M10 mock treatment 0.077 0.087639 0.2737 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0334 0.0867 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M11 compound treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 -0.267 -0.27045 -0.9657 -1.1119 -0.9337 3068470 PK04Pur_000431 OCCCOc1ccc(cc1)C2=N[C@@]3(CCS(=O)(=O)c4ccccc4)[C@@H](O2)c5ccccc5N(Cc6ccccc6)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M12 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.6757 0.8386 2142733 PK04Pur_000432 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M13 mock treatment -0.071 -0.060361 -0.1885 -0.154 -0.1391 -0.466 -0.077 -0.08045 -0.2872 -0.5437 -0.9391 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M14 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.2149 0.4048 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M15 compound treatment -0.228 -0.21736 -0.6788 -0.083 -0.068096 -0.2281 0.308 0.30455 1.0874 0.1042 0.08 3186317 PK04Pur_000433 OCCCOc1ccc(cc1)C2=N[C@@]3(CO2)Cc4ccccc4N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M16 compound treatment 0.533 0.54364 1.6977 0.231 0.2459 0.8239 0.143 0.13955 0.4983 1.7435 0.8933 2142013 PK04Pur_000434 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M17 mock treatment 0.063 0.073639 0.23 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3034 0.7891 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M18 mock treatment 0.0 0.010639 0.0332 0.083 0.097904 0.328 0.154 0.15055 0.5375 0.5189 0.8229 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M19 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M20 mock treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 0.0435 0.1065 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M21 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M22 mock treatment 0.077 0.087639 0.2737 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.3385 0.8847 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M23 mock treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 -0.0535 -0.1583 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 M24 mock treatment 0.133 0.14364 0.4486 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.5329 0.9511 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N01 compound treatment 0.333 0.34364 1.0731 0.615 0.6299 2.1104 0.231 0.22755 0.8125 2.3071 0.9217 2141926 PK04Pur_000435 OCCOc1ccccc1[C@H]2N3[C@@H]([C@@H](C(=O)Nc4nc5ccccc5s4)[C@]26C(=O)Nc7ccccc76)C(=O)O[C@@H]([C@@H]3c8ccccc8)c9ccccc9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N02 compound treatment 0.25 0.26064 0.8139 0.143 0.1579 0.529 -0.118 -0.12145 -0.4336 0.525 0.4938 3089658 PK04Pur_000436 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N03 compound treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 0.067 0.06355 0.2269 -0.0701 -0.209 2141684 PK04Pur_000437 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N04 compound treatment 0.4 0.41064 1.2824 0.071 0.085904 0.2878 0.214 0.21055 0.7518 1.3406 0.8854 3089724 PK04Pur_000438 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N05 compound treatment 0.357 0.36764 1.1481 0.231 0.2459 0.8239 0.308 0.30455 1.0874 1.7663 0.9906 2144377 PK04Pur_000439 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N06 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 0.214 0.21055 0.7518 1.2751 0.955 3089771 PK04Pur_000440 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N07 compound treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.357 0.35355 1.2624 1.4674 0.8271 2142645 PK04Pur_000441 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N08 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.4292 0.8164 3089829 PK04Pur_000442 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N09 mock treatment -0.071 -0.060361 -0.1885 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0502 0.1459 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N10 mock treatment -0.071 -0.060361 -0.1885 0.071 0.085904 0.2878 0.231 0.22755 0.8125 0.5264 0.5966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N11 compound treatment 0.133 0.14364 0.4486 -0.294 -0.2791 -0.9351 0.067 0.06355 0.2269 -0.1499 -0.1412 2142993 PK04Pur_000443 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N12 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.7891 0.8462 2141339 PK04Pur_000444 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N13 mock treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.3362 0.8565 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N14 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.1943 0.3905 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N15 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 2141133 PK04Pur_000445 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N16 compound treatment 0.053 0.063639 0.1987 -0.208 -0.1931 -0.6469 0.429 0.42555 1.5194 0.6185 0.3718 2141156 PK04Pur_000446 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N17 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.2357 -0.5474 2141442 PK04Pur_000447 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N18 compound treatment -0.067 -0.056361 -0.176 0.214 0.2289 0.7669 0.286 0.28255 1.0089 0.9236 0.7219 2141508 PK04Pur_000448 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N19 compound treatment 0.643 0.65364 2.0412 0.385 0.3999 1.3398 0.5 0.49655 1.773 2.9757 0.9861 2143977 PK04Pur_000449 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N20 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.2239 0.4258 2141860 PK04Pur_000450 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N21 mock treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.5667 0.6719 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N22 mock treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0871 -0.4458 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N23 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.0527 -0.1649 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 N24 mock treatment 0.067 0.077639 0.2425 -0.176 -0.1611 -0.5397 0.2 0.19655 0.7018 0.2336 0.2544 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O01 compound treatment 0.313 0.32364 1.0107 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -0.0764 -0.059 3068061 PK04Pur_000451 CCCN1C(=O)[C@@]2(Cc3ccccc3)N=C(O[C@H]2c4ccccc14)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O02 compound treatment 0.625 0.63564 1.985 0.143 0.1579 0.529 0.063 0.05955 0.2126 1.5743 0.7622 2142133 PK04Pur_000452 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O03 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 0.143 0.13955 0.4983 0.0591 0.0897 3186521 PK04Pur_000453 OCCCOc1ccc(cc1)C2=N[C@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@H](O2)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O04 compound treatment 0.0 0.010639 0.0332 0.412 0.4269 1.4303 0.4 0.39655 1.4159 1.6624 0.8259 2141957 PK04Pur_000454 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O05 compound treatment -0.176 -0.16536 -0.5164 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.8097 -0.9529 3186666 PK04Pur_000455 OCCCOc1ccc(cc1)C2=N[C@@]3(Cc4ccccc4N(C(=O)c5ccccc5)C3=O)[C@@H](O2)c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O06 compound treatment 0.625 0.63564 1.985 0.286 0.3009 1.0081 0.2 0.19655 0.7018 2.1333 0.9139 2144777 PK04Pur_000456 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O07 compound treatment 0.214 0.22464 0.7015 0.357 0.3719 1.246 0.357 0.35355 1.2624 1.8532 0.9716 3067930 PK04Pur_000457 OCCCOc1ccc(cc1)C2=NC(ON2c3ccccc3)C(=O)N4CCCCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O08 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 0.214 0.21055 0.7518 1.191 0.9622 2143413 PK04Pur_000458 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O09 compound treatment -0.6 -0.58936 -1.8405 -0.667 -0.6521 -2.1847 -0.533 -0.53645 -1.9154 -3.4298 -0.9972 3187289 PK04Pur_000459 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CC=C)C1=O)c4ccc(OCCCO)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O10 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 2141973 PK04Pur_000460 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O11 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O12 mock treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.1745 -0.3926 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O13 compound treatment 0.0 0.010639 0.0332 0.357 0.3719 1.246 0.286 0.28255 1.0089 1.321 0.8238 3068603 PK04Pur_000461 CC(C)(C)OC(=O)CC[C@@]12N=C(O[C@H]2c3ccccc3N(CCS(=O)(=O)c4ccccc4)C1=O)c5ccc(OCCCO)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O14 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.257 -0.4504 2141997 PK04Pur_000462 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O15 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4565 0.8205 3186365 PK04Pur_000463 OCCCOc1ccc(cc1)C2=N[C@]3(CCS(=O)(=O)c4ccccc4)[C@H](O2)c5ccccc5N(CC=C)C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O16 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.3141 -0.7897 2142953 PK04Pur_000464 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O17 mock treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.5506 -0.7736 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O18 mock treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 0.2 0.19655 0.7018 0.8159 0.9391 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O19 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.1996 0.7411 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O20 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2854 0.8968 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O21 mock treatment 0.0 0.010639 0.0332 -0.267 -0.2521 -0.8446 -0.067 -0.07045 -0.2515 -0.6137 -0.6959 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O22 mock treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4368 0.8195 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 O24 mock treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 -0.2144 -0.3932 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P01 compound treatment 0.235 0.24564 0.7671 0.222 0.2369 0.7937 -0.312 -0.31545 -1.1263 0.2508 0.1591 2141777 PK04Pur_000465 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P02 compound treatment 0.375 0.38564 1.2043 0.111 0.1259 0.4218 -0.187 -0.19045 -0.68 0.5462 0.3778 3089659 PK04Pur_000466 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccc4OCOc4c3)[C@H]1OC(=O)Nc5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P03 compound treatment 0.056 0.066639 0.2081 0.412 0.4269 1.4303 0.188 0.18455 0.6589 1.3263 0.835 2141174 PK04Pur_000467 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P04 compound treatment 1.118 1.1286 3.3361 1.056 1.0709 3.494 1.0 0.99655 3.5582 5.9977 0.9996 3000917 PK04Pur_000468 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3)[C@@H]1OC(=O)Nc4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P05 compound treatment 0.176 0.18664 0.5829 0.5 0.5149 1.7251 0.267 0.26355 0.941 1.8758 0.9152 2143265 PK04Pur_000469 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P06 compound treatment 0.118 0.12864 0.4017 0.222 0.2369 0.7937 0.294 0.29055 1.0374 1.2891 0.9433 3089776 PK04Pur_000470 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P07 compound treatment 0.118 0.12864 0.4017 0.625 0.6399 2.1439 0.25 0.24655 0.8803 1.978 0.8409 2142977 PK04Pur_000471 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P08 compound treatment 0.375 0.38564 1.2043 0.8 0.8149 2.7302 0.857 0.85355 3.0476 4.0311 0.9451 3001022 PK04Pur_000472 CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](OC(=O)Nc3ccccc3c4ccccc4)[C@@H]1OC(=O)Nc5ccccc5c6ccccc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P09 compound treatment 0.294 0.30464 0.9514 0.2 0.2149 0.72 0.286 0.28255 1.0089 1.5474 0.9904 2143397 PK04Pur_000473 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P10 compound treatment 0.467 0.47764 1.4916 0.714 0.7289 2.442 0.467 0.46355 1.6551 3.2267 0.9761 2141463 PK04Pur_000474 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P11 mock treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 0.222 0.21855 0.7803 0.2954 0.3528 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P12 mock treatment 0.133 0.14364 0.4486 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.3552 -0.4045 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P13 compound treatment 0.714 0.72464 2.263 0.375 0.3899 1.3063 1.231 1.2276 3.9472 4.3396 0.9168 2142217 PK04Pur_000475 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P14 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.2556 0.6038 2141794 PK04Pur_000476 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P15 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 -0.067 -0.07045 -0.2515 0.1175 0.2387 2141695 PK04Pur_000477 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P16 compound treatment -0.176 -0.16536 -0.5164 0.667 0.6819 2.2846 0.286 0.28255 1.0089 1.6033 0.6287 2141092 PK04Pur_000478 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P17 compound treatment 0.176 0.18664 0.5829 0.278 0.2929 0.9813 0.188 0.18455 0.6589 1.2835 0.9739 2141147 PK04Pur_000479 OC(=O)[C@@H]1[C@@H]2N([C@H](c3ccc(O)cc3)[C@@]14C(=O)Nc5ccc(C#CC6=CCCCC6)cc54)[C@H]([C@H](OC2=O)c7ccccc7)c8ccccc8 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P18 compound treatment 0.059 0.069639 0.2175 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.3599 0.5035 2141343 PK04Pur_000480 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P19 compound treatment 0.438 0.44864 1.4011 0.4 0.4149 1.3901 0.467 0.46355 1.6551 2.567 0.9966 2144665 PK04Pur_000481 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P20 compound treatment 0.313 0.32364 1.0107 0.438 0.4529 1.5174 0.2 0.19655 0.7018 1.8648 0.9545 2141486 PK04Pur_000482 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P21 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.6977 0.7214 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P22 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.0324 0.0866 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P23 mock treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.176 0.17255 0.6161 0.512 0.7745 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2450 P24 mock treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.051 0.1663 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A01 mock treatment -0.067 -0.056361 -0.176 -0.057 -0.042096 -0.141 -0.143 -0.14645 -0.5229 -0.4849 -0.8516 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A02 mock treatment -0.139 -0.12836 -0.4009 -0.083 -0.068096 -0.2281 -0.071 -0.07445 -0.2658 -0.5166 -0.9705 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A03 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.3998 0.5599 3189183 BSPBio_000321 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A04 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 0.1075 0.2091 2717 BSPBio_000322 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A05 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 0.0383 0.1197 3480229 BSPBio_000323 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A06 compound treatment -0.267 -0.25636 -0.8006 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 -0.5707 -0.6073 1403 BSPBio_000324 COC(=O)C1=CCCN(C)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A07 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1132 BSPBio_000325 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A08 compound treatment -0.187 -0.17636 -0.5508 -0.071 -0.056096 -0.1879 -0.357 -0.36045 -1.287 -1.1695 -0.828 1000219 BSPBio_000326 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A09 compound treatment -0.267 -0.25636 -0.8006 -0.2 -0.1851 -0.6201 -0.231 -0.23445 -0.8371 -1.3036 -0.9922 1001994 BSPBio_000327 C[C@@H](N)[C@@H](O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A10 compound treatment -0.429 -0.41836 -1.3065 -0.385 -0.3701 -1.2399 -0.308 -0.31145 -1.112 -2.1122 -0.9978 1000243 BSPBio_000328 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1000341 BSPBio_000329 OC[C@H](O)[C@H]1OC(=O)C(=C1O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A12 compound treatment -0.067 -0.056361 -0.176 0.036 0.050904 0.1705 0.133 0.12955 0.4626 0.2639 0.5041 387 BSPBio_000330 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A13 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3565 -0.7683 800 BSPBio_000331 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A14 compound treatment -0.061 -0.050361 -0.1573 0.231 0.2459 0.8239 0.133 0.12955 0.4626 0.6519 0.6806 3068973 BSPBio_000332 C(CN1CCOCC1)Nc2cc3CCCc4ccccc4-c3nn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A15 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.5396 0.7735 3063 BSPBio_000333 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A16 compound treatment 0.2 0.21064 0.6578 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 -0.0422 -0.0488 1000308 BSPBio_000334 N[C@]1(C[C@@H]2C[C@H]3C[C@@H](C2)C1)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A17 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.2539 -0.4824 3173242 BSPBio_000335 Nc1nc2cc(Cl)ccc2o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A18 compound treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.5786 -0.6883 3068976 BSPBio_000336 Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A19 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.286 0.28255 1.0089 0.9071 0.7959 1516 BSPBio_000337 Nc1c2CCCCc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A20 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5775 0.9236 26 BSPBio_000338 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A21 compound treatment -0.067 -0.056361 -0.176 -0.267 -0.2521 -0.8446 -0.286 -0.28945 -1.0335 -1.1859 -0.8809 3487402 BSPBio_000339 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A22 compound treatment 0.471 0.48164 1.5041 0.4 0.4149 1.3901 0.5 0.49655 1.773 2.6946 0.9947 3616687 BSPBio_000340 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=C\C=C\C=C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A23 mock treatment 0.143 0.15364 0.4798 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.1691 0.3312 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 A24 mock treatment 0.133 0.14364 0.4486 -0.174 -0.1591 -0.533 -0.205 -0.20845 -0.7443 -0.4785 -0.4693 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B01 mock treatment -0.059 -0.048361 -0.151 -0.368 -0.3531 -1.183 -0.125 -0.12845 -0.4586 -1.035 -0.81 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B02 mock treatment -0.062 -0.051361 -0.1604 -0.2 -0.1851 -0.6201 0.133 0.12955 0.4626 -0.1836 -0.2323 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B03 compound treatment -0.25 -0.23936 -0.7475 0.071 0.085904 0.2878 -0.133 -0.13645 -0.4872 -0.5467 -0.5831 429 BSPBio_000341 NCCc1c[nH]c2ccc(O)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B04 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.6604 0.7357 3189566 BSPBio_000342 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B05 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.2635 -0.3348 1000242 BSPBio_000343 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B06 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4044 0.837 907285 BSPBio_000344 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B07 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.3636 -0.9825 3189438 BSPBio_000345 Cc1n[nH]c(=O)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B08 compound treatment 0.143 0.15364 0.4798 0.563 0.5779 1.9361 24.214 24.211 7.7474 5.8678 0.7335 961 BSPBio_000346 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B09 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.2892 0.5435 1077918 BSPBio_000347 Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B10 compound treatment 0.111 0.12164 0.3799 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.7428 0.9158 3616747 BSPBio_000348 CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B11 compound treatment 0.375 0.38564 1.2043 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.9588 0.7419 3173761 BSPBio_000349 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B12 compound treatment 0.438 0.44864 1.4011 0.278 0.2929 0.9813 0.2 0.19655 0.7018 1.7806 0.9631 1000124 BSPBio_000350 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B13 compound treatment 1.0 1.0106 3.1561 0.5 0.5149 1.7251 0.0 -0.0034497 -0.0123 2.8111 0.7815 3189439 BSPBio_000351 CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B14 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.7752 0.9389 976 BSPBio_000352 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B15 compound treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 -0.267 -0.27045 -0.9657 -0.8722 -0.8334 3587 BSPBio_000353 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B16 compound treatment 0.0 0.010639 0.0332 -0.05 -0.035096 -0.1176 -0.067 -0.07045 -0.2515 -0.1939 -0.6935 3189567 BSPBio_000354 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)[C@H]6OC)[C@H](C[C@H]2O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B17 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.7671 0.8594 3616733 BSPBio_000355 CN(C)CC/C=C/1\c2ccccc2CSc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B18 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.654 0.8435 3141 BSPBio_000356 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)/C=C/c6cc(OC)c(OC)c(OC)c6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B19 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.6596 0.722 3616734 BSPBio_000357 CC(C)(O/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)/c4csc(N)n4)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B20 compound treatment 0.071 0.081639 0.2549 0.067 0.081904 0.2744 0.154 0.15055 0.5375 0.616 0.9402 BSPBio_000358 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B21 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.1785 0.4648 3060173 BSPBio_000359 NC(=N)NCc1cccc(I)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B22 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.0711 0.9899 2081037 BSPBio_000360 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B23 mock treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.2644 0.4585 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 B24 mock treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.5209 0.9468 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C01 mock treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 -0.125 -0.12845 -0.4586 -0.8121 -0.8776 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C02 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.3123 -0.7267 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C03 compound treatment 0.353 0.36364 1.1356 -0.222 -0.2071 -0.6938 -0.118 -0.12145 -0.4336 0.0047 0.0034 907527 BSPBio_000361 C(C#CCN1CCCC1)N2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C04 compound treatment 0.118 0.12864 0.4017 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.0254 0.0479 3189308 BSPBio_000362 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C05 compound treatment 0.588 0.59864 1.8695 0.235 0.2499 0.8373 0.25 0.24655 0.8803 2.071 0.9289 1486 BSPBio_000363 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C06 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.1395 0.3259 336 BSPBio_000364 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C07 compound treatment 0.0 0.010639 0.0332 -0.1 -0.085096 -0.2851 0.286 0.28255 1.0089 0.437 0.4167 1142 BSPBio_000365 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C08 compound treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.143 0.13955 0.4983 1.0147 0.9635 1023517 BSPBio_000366 NC(=O)Nc1ccc(cc1)[As](=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.143 -0.14645 -0.5229 -0.2539 -0.4824 1192 BSPBio_000367 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C10 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 0.2483 0.3061 360 BSPBio_000368 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C11 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.077 0.07355 0.2626 0.3486 0.8584 3068881 BSPBio_000369 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C12 compound treatment 0.125 0.13564 0.4236 0.037 0.051904 0.1739 0.188 0.18455 0.6589 0.7254 0.904 2060483 BSPBio_000370 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C13 compound treatment 0.353 0.36364 1.1356 -0.187 -0.1721 -0.5766 -0.125 -0.12845 -0.4586 0.058 0.0428 1471 BSPBio_000371 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C14 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.133 0.12955 0.4626 -0.0221 -0.0306 3189309 BSPBio_000372 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C15 compound treatment 0.444 0.45464 1.4198 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 1.5668 0.8121 2431 BSPBio_000373 CCN(CC)CCNC(=O)c1ccc(N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C16 compound treatment -0.059 -0.048361 -0.151 -0.294 -0.2791 -0.9351 -0.067 -0.07045 -0.2515 -0.7723 -0.788 1960 BSPBio_000374 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C17 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.2 0.19655 0.7018 0.7936 0.8353 3189186 BSPBio_000375 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C18 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.4819 0.8034 951 BSPBio_000376 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C19 compound treatment -0.062 -0.051361 -0.1604 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.1557 -0.3727 3368 BSPBio_000377 NC(=N)NC(=O)Cc1c(Cl)cccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C20 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 982 BSPBio_000378 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C21 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.267 0.26355 0.941 0.4714 0.4937 1001939 BSPBio_000379 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C22 compound treatment -0.067 -0.056361 -0.176 -0.2 -0.1851 -0.6201 0.067 0.06355 0.2269 -0.3286 -0.4809 3557442 BSPBio_000380 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C23 mock treatment 0.077 0.087639 0.2737 0.077 0.091904 0.3079 -0.231 -0.23445 -0.8371 -0.1475 -0.1581 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 C24 mock treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.5348 0.7688 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D01 mock treatment -0.062 -0.051361 -0.1604 -0.294 -0.2791 -0.9351 -0.187 -0.19045 -0.68 -1.0251 -0.8782 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D02 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.3186 -0.9822 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D03 compound treatment 0.176 0.18664 0.5829 -0.261 -0.2461 -0.8245 0.0 -0.0034497 -0.0123 -0.1466 -0.1452 2120971 BSPBio_000381 CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D04 compound treatment -0.125 -0.11436 -0.3571 -0.056 -0.041096 -0.1377 0.063 0.05955 0.2126 -0.1629 -0.3721 1218 BSPBio_000382 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D05 compound treatment 0.353 0.36364 1.1356 0.389 0.4039 1.3532 0.125 0.12155 0.434 1.6875 0.9276 3172716 BSPBio_000383 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D06 compound treatment -0.222 -0.21136 -0.6601 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 -0.251 -0.3578 1000293 BSPBio_000384 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(OC(=O)c5ccco5)C(=O)CCl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D07 compound treatment -0.059 -0.048361 -0.151 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.2947 0.5748 1782 BSPBio_000385 COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D08 compound treatment -0.375 -0.36436 -1.1379 -0.167 -0.1521 -0.5096 -0.2 -0.20345 -0.7264 -1.3705 -0.9498 3198963 BSPBio_000386 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D09 compound treatment 0.167 0.17764 0.5547 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 0.1001 0.1614 912 BSPBio_000387 CCCc1cc(=O)[nH]c(=S)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D10 compound treatment 0.059 0.069639 0.2175 -0.125 -0.1101 -0.3689 -0.125 -0.12845 -0.4586 -0.3522 -0.5613 964 BSPBio_000388 CN(C)N=Nc1[nH]cnc1C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D11 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.063 0.05955 0.2126 0.4212 0.9947 3616735 BSPBio_000389 CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D12 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.0588 0.1013 3616748 BSPBio_000390 CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D13 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 -0.187 -0.19045 -0.68 -0.3451 -0.4709 3487464 BSPBio_000391 CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D14 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.059 0.05555 0.1983 0.0484 0.194 1092107 BSPBio_000392 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D15 compound treatment 1.579 1.5896 3.8929 0.577 0.5919 1.9831 0.45 0.44655 1.5944 4.313 0.9274 BSPBio_000393 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D16 compound treatment -0.176 -0.16536 -0.5164 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.4911 -0.8069 1000115 BSPBio_000394 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D17 compound treatment 0.0 0.010639 0.0332 0.389 0.4039 1.3532 -0.118 -0.12145 -0.4336 0.5501 0.387 1263 BSPBio_000395 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D18 compound treatment -0.167 -0.15636 -0.4883 -0.111 -0.096096 -0.3219 -0.125 -0.12845 -0.4586 -0.7326 -0.9856 450 BSPBio_000396 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D19 compound treatment -0.471 -0.46036 -1.4377 -0.474 -0.4591 -1.5381 -0.125 -0.12845 -0.4586 -1.9829 -0.9202 1489 BSPBio_000397 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D20 compound treatment 0.176 0.18664 0.5829 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.7028 0.9368 1084508 BSPBio_000398 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D21 compound treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.133 -0.13645 -0.4872 -0.005 -0.0076 1113307 BSPBio_000399 CCN(CC)C(=O)c1ccc(O)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D22 compound treatment -0.059 -0.048361 -0.151 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1854 -0.8475 3616749 BSPBio_000400 COc1cc2CC[C@H](N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D23 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1868 0.4014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 D24 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.059 0.2177 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E01 mock treatment 0.214 0.22464 0.7015 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 0.4242 0.5505 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E02 mock treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.0503 0.0815 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E03 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.7324 0.8759 1188 BSPBio_000401 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E04 compound treatment -0.2 -0.18936 -0.5914 -0.167 -0.1521 -0.5096 -0.083 -0.08645 -0.3087 -0.8138 -0.9695 3616694 BSPBio_000402 CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E05 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 -0.0773 -0.1745 1510 BSPBio_000403 CN(C)CCN(Cc1cccs1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E06 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 0.143 0.13955 0.4983 -0.1663 -0.2222 3069011 BSPBio_000404 NCCC(=O)NCCc1c[nH]cn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E07 compound treatment -0.267 -0.25636 -0.8006 -0.214 -0.1991 -0.667 -0.133 -0.13645 -0.4872 -1.1286 -0.9811 844 BSPBio_000405 CNCCCN1c2ccccc2CCc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E08 compound treatment 0.067 0.077639 0.2425 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.3192 0.5454 1409 BSPBio_000406 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E09 compound treatment -0.133 -0.12236 -0.3821 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.7321 -0.9442 2203 BSPBio_000407 CN(CCCOc1ccc(Cl)cc1Cl)CC#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E10 compound treatment 0.4 0.41064 1.2824 0.429 0.4439 1.4872 0.133 0.12955 0.4626 1.8661 0.925 3189311 BSPBio_000408 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E11 compound treatment 0.071 0.081639 0.2549 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0393 0.1271 1390 BSPBio_000409 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E12 compound treatment 1.551 1.5616 3.8644 1.133 1.1479 3.6156 0.866 0.86255 3.0798 6.0967 0.9957 2117409 BSPBio_000410 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E13 compound treatment -0.333 -0.32236 -1.0067 -0.286 -0.2711 -0.9082 -0.286 -0.28945 -1.0335 -1.7023 -0.9985 1000329 BSPBio_000411 CNCCC[C@]1(CC[C@H]2c3ccccc31)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E14 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.4383 0.753 907205 BSPBio_000412 COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E15 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0249 0.0861 3189187 BSPBio_000413 Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E16 compound treatment -0.062 -0.051361 -0.1604 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.5005 0.6725 3173763 BSPBio_000414 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E17 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.069 0.1945 801 BSPBio_000415 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E18 compound treatment 0.188 0.19864 0.6203 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.5373 0.6572 3180147 BSPBio_000416 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E19 compound treatment -0.2 -0.18936 -0.5914 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.6034 -0.8939 1000292 BSPBio_000417 C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E20 compound treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.308 0.30455 1.0874 1.0898 0.8187 2838 BSPBio_000418 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E21 compound treatment 0.143 0.15364 0.4798 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.0569 0.0941 417 BSPBio_000419 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E22 compound treatment 0.049 0.059639 0.1862 0.214 0.2289 0.7669 0.25 0.24655 0.8803 1.0585 0.8953 3616697 BSPBio_000420 CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E23 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 E24 mock treatment 0.84 0.85064 2.6565 0.818 0.8329 2.7905 0.633 0.62955 2.2478 4.4426 0.996 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F01 mock treatment 0.176 0.18664 0.5829 0.067 0.081904 0.2744 -0.062 -0.06545 -0.2337 0.36 0.5253 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F02 mock treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 -0.267 -0.27045 -0.9657 -0.9763 -0.8676 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F03 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0664 0.2015 1002022 BSPBio_000421 NC(CCC(=O)O)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3180327 BSPBio_000422 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3616738 BSPBio_000423 OC(CCN1CCCCC1)(C2C[C@H]3C[C@@H]2C=C3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F06 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.3164 0.8597 1054667 BSPBio_000424 CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F07 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 -0.143 -0.14645 -0.5229 0.3834 0.3465 3487465 BSPBio_000425 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F08 compound treatment 0.867 0.87764 2.7408 0.133 0.1479 0.4955 0.077 0.07355 0.2626 2.0201 0.7221 959 BSPBio_000426 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F09 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 -0.193 -0.3741 3189442 BSPBio_000427 CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F10 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4222 0.9961 3000363 BSPBio_000428 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F11 compound treatment -0.133 -0.12236 -0.3821 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.5943 -0.9825 1252 BSPBio_000429 CC(C)NCC(O)c1cc(O)cc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3061052 BSPBio_000430 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F13 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.1904 0.2092 3616739 BSPBio_000431 CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O)OC[C@@]1(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F14 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 -0.067 -0.07045 -0.2515 0.515 0.5903 909 BSPBio_000432 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F15 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 353 BSPBio_000433 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F16 compound treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 -0.067 -0.07045 -0.2515 -0.6926 -0.8223 3189572 BSPBio_000434 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F17 compound treatment -0.118 -0.10736 -0.3353 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.7432 -0.9844 2269 BSPBio_000435 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F18 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.267 0.26355 0.941 1.2035 0.9565 1202 BSPBio_000436 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F19 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.8259 0.9497 2922 BSPBio_000437 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F20 compound treatment -0.067 -0.056361 -0.176 0.133 0.1479 0.4955 0.077 0.07355 0.2626 0.3361 0.5718 1220 BSPBio_000438 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F21 compound treatment 0.2 0.21064 0.6578 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.2816 0.4162 1000807 BSPBio_000439 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F22 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.7036 0.8888 3173993 BSPBio_000440 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F23 mock treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 -0.214 -0.21745 -0.7764 -0.7871 -0.7917 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 F24 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.2931 0.8686 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G01 mock treatment -0.118 -0.10736 -0.3353 -0.2 -0.1851 -0.6201 -0.267 -0.27045 -0.9657 -1.1091 -0.9277 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G02 mock treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 -0.067 -0.07045 -0.2515 0.8859 0.6591 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G03 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1332 BSPBio_000441 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G04 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.1029 0.2245 1055132 BSPBio_000442 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G05 compound treatment -0.062 -0.051361 -0.1604 -0.294 -0.2791 -0.9351 -0.2 -0.20345 -0.7264 -1.0519 -0.8803 3480458 BSPBio_000443 CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G06 compound treatment -0.059 -0.048361 -0.151 0.278 0.2929 0.9813 0.059 0.05555 0.1983 0.5939 0.5866 3054850 BSPBio_000444 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G07 compound treatment 0.667 0.67764 2.1162 0.278 0.2929 0.9813 0.063 0.05955 0.2126 1.9111 0.8159 1048 BSPBio_000445 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G08 compound treatment 0.313 0.32364 1.0107 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 0.353 0.3356 BSPBio_000446 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G09 compound treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.2027 0.5251 3616658 BSPBio_000447 C[C@H]1CCC[C@@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G10 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.25 0.24655 0.8803 1.2589 0.9885 1037 BSPBio_000448 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G11 compound treatment 0.154 0.16464 0.5141 -0.143 -0.1281 -0.4292 0.071 0.06755 0.2412 0.1883 0.2646 1105 BSPBio_000449 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G12 compound treatment -0.062 -0.051361 -0.1604 0.263 0.2779 0.9311 0.125 0.12155 0.434 0.6955 0.669 3069049 BSPBio_000450 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G13 compound treatment 0.5 0.51064 1.5947 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 0.7142 0.4377 3068883 BSPBio_000451 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G14 compound treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.1033 -0.1698 3189314 BSPBio_000452 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G15 compound treatment 0.353 0.36364 1.1356 0.182 0.1969 0.6597 0.063 0.05955 0.2126 1.1593 0.8714 3189189 BSPBio_000453 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G16 compound treatment -0.056 -0.045361 -0.1417 -0.111 -0.096096 -0.3219 0.125 0.12155 0.434 -0.0171 -0.0306 3189315 BSPBio_000454 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]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G17 compound treatment 0.294 0.30464 0.9514 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.9114 0.795 1000342 BSPBio_000455 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 1000279 BSPBio_000456 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G19 compound treatment -0.056 -0.045361 -0.1417 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.1742 -0.8495 1000343 BSPBio_000457 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G20 compound treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.0738 -0.1777 3069053 BSPBio_000458 CCOC(=O)n1ccn(C)c1=S 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G21 compound treatment 0.25 0.26064 0.8139 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.6459 0.6803 764 BSPBio_000459 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G22 compound treatment -0.062 -0.051361 -0.1604 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.2955 0.563 1001924 BSPBio_000460 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G23 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.4447 0.8252 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 G24 mock treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 -0.0415 -0.0718 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H01 mock treatment -0.25 -0.23936 -0.7475 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.8958 -0.9504 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H02 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.2761 0.8972 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H03 compound treatment -0.25 -0.23936 -0.7475 -0.368 -0.3531 -1.183 -0.25 -0.25345 -0.905 -1.637 -0.9823 1095093 BSPBio_000461 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H04 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.176 0.17255 0.6161 0.7906 0.8338 1000946 BSPBio_000462 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H05 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 0.176 0.17255 0.6161 0.8274 0.8399 2141046 BSPBio_000463 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H06 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.5079 0.9462 3054974 BSPBio_000464 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H07 compound treatment -0.5 -0.48936 -1.5282 -0.579 -0.5641 -1.8899 -0.187 -0.19045 -0.68 -2.366 -0.9375 3068692 BSPBio_000465 CNCCC=C1c2ccccc2C=Cc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 4895 BSPBio_000466 C[n+]1cccc(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H09 compound treatment 0.059 0.069639 0.2175 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.0274 0.1017 889 BSPBio_000467 NC(=O)c1cnccn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H10 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.3835 0.8387 915 BSPBio_000468 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H11 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 0.0086 0.0137 2900 BSPBio_000469 CN1C(=O)OC(C)(C)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H12 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.3667 0.5577 3616751 BSPBio_000470 CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc6ccccc62 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H13 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.118 -0.12145 -0.4336 -0.4306 -0.7753 1607 BSPBio_000471 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H14 compound treatment 0.353 0.36364 1.1356 -0.125 -0.1101 -0.3689 0.235 0.23155 0.8268 0.92 0.6335 3616752 BSPBio_000472 COc1ccc(cc1OC)C(=O)OC2C[C@H]3CC[C@H](C2)N3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H15 compound treatment 0.563 0.57364 1.7914 -0.1 -0.085096 -0.2851 0.063 0.05955 0.2126 0.9924 0.5434 3616740 BSPBio_000473 C[C@H]1O[C@@H](OC/2CC(O)C(C(O)CC(=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(=O)O)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H16 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1976 0.4303 2060325 BSPBio_000474 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H17 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 0.333 0.32955 1.1767 1.0504 0.7924 3060147 BSPBio_000475 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H18 compound treatment -0.059 -0.048361 -0.151 -0.095 -0.080096 -0.2683 0.0 -0.0034497 -0.0123 -0.2492 -0.8088 1076 BSPBio_000476 Cc1cccc(C)c1NC2=NCCCS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H19 compound treatment 0.056 0.066639 0.2081 0.25 0.2649 0.8875 0.118 0.11455 0.409 0.8687 0.8694 3068724 BSPBio_000477 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H20 compound treatment 0.059 0.069639 0.2175 0.103 0.1179 0.395 0.0 -0.0034497 -0.0123 0.3465 0.7682 3179848 BSPBio_000478 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H21 compound treatment 0.235 0.24564 0.7671 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.8364 0.9136 1448 BSPBio_000479 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H22 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.339 -0.7572 1001889 BSPBio_000480 COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 H24 mock treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.28 -0.3595 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I01 mock treatment -0.25 -0.23936 -0.7475 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.6935 -0.8507 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I02 mock treatment 0.063 0.073639 0.23 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.2594 -0.3677 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I03 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.143 0.13955 0.4983 0.6993 0.8291 3189191 BSPBio_000481 CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I04 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 386 BSPBio_000482 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I05 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 0.2831 0.334 3068885 BSPBio_000483 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I06 compound treatment -0.214 -0.20336 -0.6351 -0.231 -0.2161 -0.724 -0.067 -0.07045 -0.2515 -0.9299 -0.9342 2078 BSPBio_000484 CCCCc1ccc(nc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I07 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.533 0.52955 1.8908 1.6561 0.8223 1352 BSPBio_000485 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I08 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3081 0.8913 907497 BSPBio_000486 COc1ccc(cc1)c2ccc(N)[n+](CCCC(=O)O)n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I09 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.4459 0.6436 3177235 BSPBio_000487 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I10 compound treatment 0.024 0.034639 0.1082 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.326 0.6774 3616701 BSPBio_000488 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)[C@@]46[C@@H](O)C(=O)O[C@H]6O[C@@]3(C(=O)O5)[C@@]12O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I11 compound treatment -0.333 -0.32236 -1.0067 -0.125 -0.1101 -0.3689 -0.286 -0.28945 -1.0335 -1.3909 -0.934 3189192 BSPBio_000489 CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I12 compound treatment 0.067 0.077639 0.2425 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.2079 -0.4162 716 BSPBio_000490 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I13 compound treatment -0.4 -0.38936 -1.2159 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -1.0942 -0.789 1000229 BSPBio_000491 Nc1c(Br)cc(Br)cc1CN[C@H]2CC[C@H](O)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I14 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.2277 0.998 1300555 BSPBio_000492 CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I15 compound treatment -0.4 -0.38936 -1.2159 -0.125 -0.1101 -0.3689 -0.286 -0.28945 -1.0335 -1.5117 -0.9229 705 BSPBio_000493 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I16 compound treatment 0.063 0.073639 0.23 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.0096 0.9192 2080102 BSPBio_000494 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I17 compound treatment 0.133 0.14364 0.4486 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.4382 0.6293 1000048 BSPBio_000495 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I18 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.3175 0.5988 1190 BSPBio_000496 Nc1c2C(O)CCCc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I19 compound treatment 0.133 0.14364 0.4486 -0.062 -0.047096 -0.1578 0.214 0.21055 0.7518 0.6019 0.6767 1504 BSPBio_000497 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I20 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.5756 0.7156 992 BSPBio_000498 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I21 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4305 0.9971 2873 BSPBio_000499 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I22 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.8158 0.9291 1265 BSPBio_000500 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I23 mock treatment -0.118 -0.10736 -0.3353 0.053 0.067904 0.2275 -0.103 -0.10645 -0.3801 -0.2817 -0.507 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 I24 mock treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.1702 0.4916 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J01 mock treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2841 0.793 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J02 mock treatment 13.267 13.278 6.3971 -0.133 -0.1181 -0.3957 0.2 0.19655 0.7018 3.8701 0.6002 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J03 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.654 0.8435 821975 BSPBio_000501 C[C@H](CCC(=O)NCC(=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]3C[C@H](O)[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J04 compound treatment 0.188 0.19864 0.6203 0.267 0.2819 0.9445 0.2 0.19655 0.7018 1.3086 0.9838 3616753 BSPBio_000502 COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J05 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 -0.0717 -0.1729 BSPBio_000503 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J06 compound treatment 0.125 0.13564 0.4236 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5429 0.8009 3616754 BSPBio_000504 CC[C@@H]1[C@@H](O)N2[C@@H]3CC45[C@H](O)C3C1C[C@H]2[C@@H]5N(C)c6ccccc64 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J07 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.5215 0.5504 3177255 BSPBio_000505 CS(=N)(=O)CC[C@H](N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J08 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.143 0.13955 0.4983 0.6108 0.6861 1539 BSPBio_000506 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J09 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 737 BSPBio_000507 c1nc(cs1)c2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J10 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.9346 0.837 3069522 BSPBio_000508 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J11 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.3535 0.4143 3189445 BSPBio_000509 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(/C=N/N5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J12 compound treatment -0.187 -0.17636 -0.5508 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 -0.5485 -0.8801 3100 BSPBio_000510 COc1c2OCOc2cc3CCN(C)Cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 803 BSPBio_000511 CCc1cc(ccn1)C(=S)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J14 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.7036 0.8888 1000122 BSPBio_000512 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J15 compound treatment 0.063 0.073639 0.23 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.12 0.8962 900 BSPBio_000513 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J16 compound treatment -0.059 -0.048361 -0.151 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.2022 0.5229 1039 BSPBio_000514 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J17 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.1292 -0.3242 3068731 BSPBio_000515 CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J18 compound treatment 0.188 0.19864 0.6203 0.357 0.3719 1.246 0.067 0.06355 0.2269 1.2085 0.857 2082296 BSPBio_000516 O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J19 compound treatment 0.267 0.27764 0.867 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 0.2457 0.2539 4379 BSPBio_000517 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J20 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4271 0.8345 994 BSPBio_000518 N[C@@H](CCONC(=N)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J21 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0587 0.1846 1470254 BSPBio_000519 Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J22 compound treatment 0.313 0.32364 1.0107 0.063 0.077904 0.261 0.467 0.46355 1.6551 1.6898 0.8636 1530 BSPBio_000520 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J23 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0665 0.2195 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 J24 mock treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.3002 0.4735 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K01 mock treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.353 -0.35645 -1.2727 -0.9127 -0.7068 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K02 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.8116 -0.7653 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K03 compound treatment 0.412 0.42264 1.3199 0.227 0.2419 0.8105 0.118 0.11455 0.409 1.4661 0.9152 771 BSPBio_000521 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.2168 -0.4687 1055159 BSPBio_000522 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K05 compound treatment -0.118 -0.10736 -0.3353 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.3623 0.4416 907283 BSPBio_000523 NC(=N)N1CCc2ccccc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K06 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1933 -0.6837 3189433 BSPBio_000524 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K07 compound treatment 0.333 0.34364 1.0731 0.056 0.070904 0.2376 0.063 0.05955 0.2126 0.8795 0.7856 1000064 BSPBio_000525 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K08 compound treatment 0.063 0.073639 0.23 0.235 0.2499 0.8373 -0.062 -0.06545 -0.2337 0.4812 0.5352 3616708 BSPBio_000526 COC1=C[C@H]2[C@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K09 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 0.333 0.32955 1.1767 1.4083 0.9525 991 BSPBio_000527 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K10 compound treatment 0.438 0.44864 1.4011 0.313 0.3279 1.0986 0.188 0.18455 0.6589 1.8236 0.9606 1134 BSPBio_000528 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K11 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.1855 0.3743 1496 BSPBio_000529 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K12 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 3174101 BSPBio_000530 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K13 compound treatment 0.4 0.41064 1.2824 0.091 0.1059 0.3548 0.0 -0.0034497 -0.0123 0.9381 0.705 3068886 BSPBio_000531 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K14 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.1532 0.3448 3616712 BSPBio_000532 CN(C)[C@H]1[C@@H]2[C@@H](O)C3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K15 compound treatment -0.176 -0.16536 -0.5164 -0.3 -0.2851 -0.9552 0.25 0.24655 0.8803 -0.3414 -0.2442 975 BSPBio_000533 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K16 compound treatment 0.059 0.069639 0.2175 -0.111 -0.096096 -0.3219 -0.125 -0.12845 -0.4586 -0.3251 -0.5409 1035 BSPBio_000534 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K17 compound treatment 0.176 0.18664 0.5829 -0.125 -0.1101 -0.3689 0.25 0.24655 0.8803 0.6318 0.5649 1000105 BSPBio_000535 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K18 compound treatment 0.08 0.090639 0.2831 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.3287 0.6101 988 BSPBio_000536 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K19 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.042 -0.1049 341 BSPBio_000537 N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K20 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.0781 0.1618 449 BSPBio_000538 CC1=CC(=O)c2ccccc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K21 compound treatment 0.438 0.44864 1.4011 0.313 0.3279 1.0986 0.267 0.26355 0.941 1.9865 0.9864 2777 BSPBio_000539 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K22 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.0932 -0.2563 3069122 BSPBio_000540 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K23 mock treatment 0.188 0.19864 0.6203 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 0.0103 0.0135 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 K24 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.4127 0.8241 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L01 mock treatment -0.062 -0.051361 -0.1604 -0.353 -0.3381 -1.1327 -0.059 -0.06245 -0.223 -0.8753 -0.751 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L02 mock treatment -0.235 -0.22436 -0.7007 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 -0.2687 -0.3615 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L03 compound treatment -0.056 -0.045361 -0.1417 0.158 0.1729 0.5793 0.25 0.24655 0.8803 0.7609 0.7156 907463 BSPBio_000541 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L04 compound treatment 0.0 0.010639 0.0332 -0.158 -0.1431 -0.4794 0.375 0.37155 1.3266 0.5083 0.3603 1578 BSPBio_000542 CC1=NCCc2c1[nH]c3cc(O)ccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L05 compound treatment 0.0 0.010639 0.0332 -0.105 -0.090096 -0.3018 0.188 0.18455 0.6589 0.2254 0.3106 1024517 BSPBio_000543 COc1cc2CCNC(C)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L06 compound treatment 0.222 0.23264 0.7265 0.05 0.064904 0.2174 0.063 0.05955 0.2126 0.6678 0.8478 1043296 BSPBio_000544 Cc1nccc2c3ccc(O)cc3[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L07 compound treatment 0.263 0.27364 0.8545 0.05 0.064904 0.2174 0.0 -0.0034497 -0.0123 0.6118 0.6938 1193 BSPBio_000545 CCOc1ccc(NC(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L08 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.059 0.05555 0.1983 0.3772 0.9973 297849 BSPBio_000546 COc1ccc2c(c1)[nH]c3c(C)nccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L09 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 3474094 BSPBio_000547 OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L10 compound treatment 0.176 0.18664 0.5829 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.8517 0.9255 2057 BSPBio_000548 Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L11 compound treatment -0.2 -0.18936 -0.5914 -0.187 -0.1721 -0.5766 -0.125 -0.12845 -0.4586 -0.9391 -0.9941 3058468 BSPBio_000549 COc1ccc(OC)c(c1)C(O)C(C)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L12 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.4427 -0.8717 3069524 BSPBio_000550 O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L13 compound treatment 0.235 0.24564 0.7671 0.333 0.3479 1.1656 0.118 0.11455 0.409 1.352 0.9298 1001857 BSPBio_000551 CC(C)NC[C@@H](O)COc1ccc(CC(=O)N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L14 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 -0.081 -0.08445 -0.3015 -0.1289 -0.2066 3616759 BSPBio_000552 CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc2cccc(c2)[N+](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L15 compound treatment -0.059 -0.048361 -0.151 -0.118 -0.1031 -0.3454 -0.267 -0.27045 -0.9657 -0.8441 -0.8143 904 BSPBio_000553 NC(=O)CN1CCCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L16 compound treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.067 0.06355 0.2269 -0.1421 -0.3322 1494 BSPBio_000554 C1CN(CCN1)c2ccc3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L17 compound treatment 0.0 0.010639 0.0332 0.263 0.2779 0.9311 0.059 0.05555 0.1983 0.6712 0.7047 948 BSPBio_000555 O=C1C(C(=O)c2ccccc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L18 compound treatment 0.111 0.12164 0.3799 -0.167 -0.1521 -0.5096 0.125 0.12155 0.434 0.1757 0.2283 3616761 BSPBio_000556 C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L19 compound treatment 0.158 0.16864 0.5266 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 0.1227 0.2021 3189446 BSPBio_000557 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L20 compound treatment -0.118 -0.10736 -0.3353 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.2802 -0.7726 3043 BSPBio_000558 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L21 compound treatment -0.25 -0.23936 -0.7475 0.059 0.073904 0.2476 -0.235 -0.23845 -0.8514 -0.7802 -0.6727 3068774 BSPBio_000559 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L22 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.0781 0.1618 1035065 BSPBio_000560 Cc1nccc2c3ccccc3[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L23 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1868 0.4014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 L24 mock treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 -0.059 -0.06245 -0.223 0.1619 0.3853 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M01 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.4731 -0.7616 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M02 mock treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.418 0.7842 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M03 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.209 -0.691 907366 BSPBio_000561 Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M04 compound treatment 0.059 0.069639 0.2175 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.4227 0.9919 BSPBio_000562 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M05 compound treatment -0.156 -0.14536 -0.4539 -0.217 -0.2021 -0.6771 -0.055 -0.05845 -0.2087 -0.7735 -0.9192 3480396 BSPBio_000563 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M06 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 3616717 BSPBio_000564 Nc1nc(cs1)/C(=N/OCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.1055 -0.387 86 BSPBio_000565 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M08 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.063 0.05955 0.2126 0.4289 0.9923 3616719 BSPBio_000566 CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M09 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0755 0.2568 1210 BSPBio_000567 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M10 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.333 0.32955 1.1767 1.3164 0.9248 3616721 BSPBio_000568 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M11 compound treatment 5.486 5.4966 5.6051 6.708 6.7229 6.2425 2.111 2.1076 4.9364 9.6902 0.9955 1135 BSPBio_000569 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M12 compound treatment -0.133 -0.12236 -0.3821 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.5393 -0.8154 2181 BSPBio_000570 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M13 compound treatment 0.118 0.12864 0.4017 0.214 0.2289 0.7669 -0.057 -0.06045 -0.2158 0.5501 0.6165 907273 BSPBio_000571 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M14 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.3119 0.5378 1733214 BSPBio_000572 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M15 compound treatment -0.065 -0.054361 -0.1698 0.235 0.2499 0.8373 0.067 0.06355 0.2269 0.5164 0.5842 990 BSPBio_000573 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M16 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 -0.133 -0.13645 -0.4872 -0.3358 -0.6653 895 BSPBio_000574 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M17 compound treatment -0.252 -0.24136 -0.7537 0.059 0.073904 0.2476 -0.325 -0.32845 -1.1727 -0.9693 -0.6846 1351 BSPBio_000575 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M18 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 822 BSPBio_000576 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M19 compound treatment -0.087 -0.076361 -0.2385 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.2709 0.3571 3060108 BSPBio_000577 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.192 -0.19545 -0.6979 -0.3549 -0.5067 1067495 BSPBio_000578 [O-][N+](=O)c1cnc(s1)N2CCNC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M21 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.026 0.02255 0.0805 0.4653 0.8427 3616670 BSPBio_000579 C[C@@H]1[C@H](O)CC[C@@]2(C)C1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M22 compound treatment -0.076 -0.065361 -0.2041 -0.045 -0.030096 -0.1008 0.211 0.20755 0.7411 0.2518 0.3248 3069161 BSPBio_000580 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M23 mock treatment 0.031 0.041639 0.13 4.659 4.6739 5.8202 1.451 1.4476 4.2547 5.8918 0.8171 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 M24 mock treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 -0.048 -0.05145 -0.1837 0.0503 0.1664 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N01 mock treatment -0.25 -0.23936 -0.7475 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.6776 -0.8388 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N02 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.0782 -0.1711 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N03 compound treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.7977 0.998 1309 BSPBio_000581 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N04 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 1048750 BSPBio_000582 COc1ccc2[nH]c3C(=NCCc3c2c1)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N05 compound treatment 0.067 0.077639 0.2425 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.2522 -0.3553 722 BSPBio_000583 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 3069526 BSPBio_000584 C[N+]1(C)CCC[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N07 compound treatment 0.063 0.073639 0.23 -0.143 -0.1281 -0.4292 0.133 0.12955 0.4626 0.1521 0.2264 1213 BSPBio_000585 CNCCc1ccccn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N08 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.3612 0.6047 2709 BSPBio_000586 Cc1ncc(CO)c(CO)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N09 compound treatment 1.765 1.7756 4.0693 1.588 1.6029 4.1973 0.4 0.39655 1.4159 5.5902 0.9294 3177389 BSPBio_000587 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](N)C[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N10 compound treatment 0.294 0.30464 0.9514 0.25 0.2649 0.8875 0.188 0.18455 0.6589 1.4421 0.9888 3560436 BSPBio_000588 O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 0.0591 0.2123 1000096 BSPBio_000589 C1CN2CC(N=C2S1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N12 compound treatment -0.267 -0.25636 -0.8006 0.25 0.2649 0.8875 0.2 0.19655 0.7018 0.4554 0.3285 1039072 BSPBio_000590 CN1C2CCCC1CC(=O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N13 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 3068775 BSPBio_000591 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N14 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 3189579 BSPBio_000592 CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N15 compound treatment 0.125 0.13564 0.4236 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.2748 0.5375 3616743 BSPBio_000593 CCOC(=O)/N=c\1/c[n+]([n-]o1)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N16 compound treatment 0.438 0.44864 1.4011 0.267 0.2819 0.9445 0.267 0.26355 0.941 1.8975 0.9811 1117 BSPBio_000594 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N17 compound treatment 0.25 0.26064 0.8139 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.9056 0.8097 1000114 BSPBio_000595 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N18 compound treatment -0.118 -0.10736 -0.3353 -0.133 -0.1181 -0.3957 0.214 0.21055 0.7518 0.012 0.0132 3189580 BSPBio_000596 C[C@@H]1NCCc2cc(O)c(O)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N19 compound treatment 0.313 0.32364 1.0107 0.25 0.2649 0.8875 0.2 0.19655 0.7018 1.5011 0.9894 1365793 BSPBio_000597 COc1ccc(CN2CCNCC2)c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N20 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.4917 0.6028 1014994 BSPBio_000598 CN(C)Cc1c[nH]c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N21 compound treatment 0.125 0.13564 0.4236 0.133 0.1479 0.4955 0.733 0.72955 2.6049 2.0346 0.7577 3103826 BSPBio_000599 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N22 compound treatment -0.176 -0.16536 -0.5164 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.0872 0.1022 3189581 BSPBio_000600 CCCCc1cc2ccccc2c(OCCN(C)C)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N23 mock treatment -0.214 -0.20336 -0.6351 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.3449 -0.5414 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 N24 mock treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3881 0.7799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O01 mock treatment 0.1 0.11064 0.3455 -0.304 -0.2891 -0.9686 0.056 0.05255 0.1876 -0.2514 -0.2405 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O02 mock treatment -0.133 -0.12236 -0.3821 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.1647 0.2112 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O03 compound treatment 0.111 0.12164 0.3799 0.143 0.1579 0.529 0.063 0.05955 0.2126 0.6475 0.9451 743 BSPBio_000601 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O04 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0195 0.0602 1000325 BSPBio_000602 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O05 compound treatment 0.118 0.12864 0.4017 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 0.2694 0.5637 3616672 BSPBio_000603 O[C@H]([C@@H](O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O06 compound treatment 0.278 0.28864 0.9014 0.111 0.1259 0.4218 0.2 0.19655 0.7018 1.1691 0.9601 3616726 BSPBio_000604 CC(C)(CO)C(O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(O)C(C)(C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.0869 -0.3602 907335 BSPBio_000605 C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O08 compound treatment 0.0 0.010639 0.0332 0.294 0.3089 1.0349 -0.062 -0.06545 -0.2337 0.4818 0.4539 3189436 BSPBio_000606 CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O09 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.4292 0.8164 698 BSPBio_000607 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O10 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.4126 0.7999 1534 BSPBio_000608 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O11 compound treatment 1.875 1.8856 4.1639 1.476 1.4909 4.0722 1.118 1.1146 3.7667 6.9298 0.9991 3616675 BSPBio_000609 NCC[C@H](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]2O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O12 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.4308 0.5967 1537011 BSPBio_000610 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O13 compound treatment -0.062 -0.051361 -0.1604 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.3008 0.5579 3616678 BSPBio_000611 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O14 compound treatment 0.438 0.44864 1.4011 0.063 0.077904 0.261 -0.053 -0.05645 -0.2016 0.8432 0.5858 2551 BSPBio_000612 COc1cc(NC(C)CCCN)c2ncccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O15 compound treatment 0.412 0.42264 1.3199 0.6 0.6149 2.0601 0.0 -0.0034497 -0.0123 1.9443 0.7947 3068926 BSPBio_000613 CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O16 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1269 -0.2368 1072 BSPBio_000614 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O17 compound treatment 0.059 0.069639 0.2175 0.235 0.2499 0.8373 0.25 0.24655 0.8803 1.1172 0.9052 3616680 BSPBio_000615 CN1CCCN=C1/C=C/c2cccc(O)c2.OC(=O)c1c(O)cc2ccccc2c1Cc3c(C(=O)O)c(O)cc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O18 compound treatment 0.059 0.069639 0.2175 0.059 0.073904 0.2476 -0.125 -0.12845 -0.4586 0.0037 0.0066 3480329 BSPBio_000616 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O19 compound treatment 0.118 0.12864 0.4017 0.176 0.1909 0.6396 0.188 0.18455 0.6589 0.9816 0.9794 1041 BSPBio_000617 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O20 compound treatment 0.176 0.18664 0.5829 -0.235 -0.2201 -0.7374 0.067 0.06355 0.2269 0.0418 0.0432 1362 BSPBio_000618 COc1c2occc2cc3ccc(=O)oc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O21 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3891 0.7527 3075213 BSPBio_000619 COc1ccc(cc1O)[C@@H]2CC(=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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O22 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.7515 0.9324 3616730 BSPBio_000620 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O23 mock treatment 0.688 0.69864 2.1818 0.875 0.8899 2.9814 0.25 0.24655 0.8803 3.4892 0.9187 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 O24 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P01 mock treatment 0.176 0.18664 0.5829 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.5865 0.7995 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P02 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.069 -0.07245 -0.2587 0.0128 0.0355 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P03 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 0.0841 0.1104 922 BSPBio_000621 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P04 compound treatment 0.056 0.066639 0.2081 -0.111 -0.096096 -0.3219 -0.125 -0.12845 -0.4586 -0.3305 -0.5529 3382 BSPBio_000622 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P05 compound treatment 0.053 0.063639 0.1987 0.158 0.1729 0.5793 0.125 0.12155 0.434 0.6998 0.9323 2284 BSPBio_000623 C[C@H](Cc1ccccc1)N(C)CC#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P06 compound treatment -0.611 -0.60036 -1.8749 -0.15 -0.1351 -0.4526 0.059 0.05555 0.1983 -1.2293 -0.634 3487152 BSPBio_000624 CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P07 compound treatment -0.056 -0.045361 -0.1417 -0.158 -0.1431 -0.4794 0.188 0.18455 0.6589 0.0219 0.0264 1020 BSPBio_000625 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P08 compound treatment 0.368 0.37864 1.1824 -0.053 -0.038096 -0.1276 -0.118 -0.12145 -0.4336 0.3586 0.2833 2041 BSPBio_000626 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P09 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.118 0.11455 0.409 0.406 0.8349 196 BSPBio_000627 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P10 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.6578 -0.9893 3211 BSPBio_000628 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P11 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.125 -0.12845 -0.4586 -0.0949 -0.1795 1931603 BSPBio_000629 Oc1ccc(cc1)C(=O)N/N=C/c2ccc(o2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P12 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.4122 0.8349 3189582 BSPBio_000630 CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P13 compound treatment 0.059 0.069639 0.2175 0.222 0.2369 0.7937 -0.059 -0.06245 -0.223 0.4551 0.5337 804 BSPBio_000631 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P14 compound treatment 0.25 0.26064 0.8139 0.235 0.2499 0.8373 0.059 0.05555 0.1983 1.0678 0.9016 824 BSPBio_000632 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P15 compound treatment -0.187 -0.17636 -0.5508 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 -0.2068 -0.2065 1001314 BSPBio_000633 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@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P16 compound treatment 0.111 0.12164 0.3799 -0.222 -0.2071 -0.6938 -0.205 -0.20845 -0.7443 -0.611 -0.5625 3069528 BSPBio_000634 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P17 compound treatment 0.167 0.17764 0.5547 0.294 0.3089 1.0349 0.188 0.18455 0.6589 1.2982 0.9642 3474312 BSPBio_000635 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P18 compound treatment 0.263 0.27364 0.8545 0.048 0.062904 0.2107 -0.059 -0.06245 -0.223 0.4863 0.5356 3187609 BSPBio_000636 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P19 compound treatment 0.0 0.010639 0.0332 0.1 0.1149 0.385 0.118 0.11455 0.409 0.4776 0.8488 3060137 BSPBio_000637 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P20 compound treatment -0.158 -0.14736 -0.4602 0.105 0.1199 0.4017 -0.176 -0.17945 -0.6407 -0.4037 -0.456 3616767 BSPBio_000638 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C4C[C@]5(O[C@]6(O)[C@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]5[C@@]41O)[C@@]7(C)CC[C@@H]6OC(=O)[C@](C)(O)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P21 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 3616746 BSPBio_000639 CC(O)C(=O)C.CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P22 compound treatment 0.118 0.12864 0.4017 0.294 0.3089 1.0349 0.188 0.18455 0.6589 1.2099 0.9372 3616768 BSPBio_000640 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)N9C[C@@H](C)CC[C@H]19 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P23 mock treatment -0.125 -0.11436 -0.3571 -0.25 -0.2351 -0.7876 -0.187 -0.19045 -0.68 -1.0535 -0.9576 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2454 P24 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0709 -0.4208 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A01 mock treatment -0.071 -0.060361 -0.1885 -0.231 -0.2161 -0.724 -0.167 -0.17045 -0.6086 -0.8782 -0.9106 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A02 mock treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.5755 0.856 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A03 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 0.4826 0.5343 1073908 BSPBio_000961 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A04 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.0042 -0.0114 3616869 BSPBio_000962 CCOC(=O)c1cncn1[C@@H](C)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A05 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.308 0.30455 1.0874 0.9156 0.7777 1322 BSPBio_000963 COc1cc2ccc(=O)oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A06 compound treatment 0.214 0.22464 0.7015 -0.077 -0.062096 -0.208 0.143 0.13955 0.4983 0.5726 0.6468 3188157 BSPBio_000964 CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A07 compound treatment -0.133 -0.12236 -0.3821 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 -0.0604 -0.0864 1081653 BSPBio_000965 Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A08 compound treatment -0.143 -0.13236 -0.4134 -0.125 -0.1101 -0.3689 -0.154 -0.15745 -0.5622 -0.7762 -0.9834 3487585 BSPBio_000966 CC(C)(C)NCC(O)COc1ccccc1C2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A09 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.5 0.49655 1.773 1.4497 0.7807 1203 BSPBio_000967 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A10 compound treatment 6.188 6.1986 5.7331 3.063 3.0779 5.2493 1.224 1.2206 3.9365 8.6135 0.9886 3188158 BSPBio_000968 CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)COC(=O)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A11 compound treatment 0.071 0.081639 0.2549 0.118 0.1329 0.4453 0.4 0.39655 1.4159 1.2217 0.8112 2060138 BSPBio_000969 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A12 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.4654 -0.6609 3069813 BSPBio_000970 Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A13 compound treatment 0.2 0.21064 0.6578 -0.077 -0.062096 -0.208 1.231 1.2276 3.9472 2.5386 0.6335 3480627 BSPBio_000971 CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A14 compound treatment 0.4 0.41064 1.2824 0.429 0.4439 1.4872 0.267 0.26355 0.941 2.1423 0.9838 3188159 BSPBio_000972 CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A15 compound treatment 0.4 0.41064 1.2824 0.231 0.2459 0.8239 0.214 0.21055 0.7518 1.6501 0.9709 3616851 BSPBio_000973 CN1[C@H]2C[C@@H](O)[C@@H]1CC(=O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A16 compound treatment 0.2 0.21064 0.6578 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.6968 0.9105 3168 BSPBio_000974 NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A17 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.8701 0.9992 3855 BSPBio_000975 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A18 compound treatment 0.133 0.14364 0.4486 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.7275 0.7755 3188160 BSPBio_000976 CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A19 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 -0.067 -0.07045 -0.2515 0.456 0.4386 1040327 BSPBio_000977 CC(=O)Nc1cc2ccccc2oc1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A20 compound treatment -0.067 -0.056361 -0.176 0.375 0.3899 1.3063 0.0 -0.0034497 -0.0123 0.6455 0.4897 943 BSPBio_000978 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A21 compound treatment 0.667 0.67764 2.1162 0.933 0.9479 3.1758 2.0 1.9966 4.8408 5.8501 0.9491 1120 BSPBio_000979 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A22 compound treatment -0.143 -0.13236 -0.4134 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.059 0.107 3069814 BSPBio_000980 CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A23 mock treatment 0.071 0.081639 0.2549 0.059 0.073904 0.2476 0.067 0.06355 0.2269 0.4212 0.9988 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 A24 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.5344 0.7495 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B01 mock treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.9894 0.9713 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B02 mock treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.7978 0.8475 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B03 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.357 0.35355 1.2624 1.0278 0.7816 3001896 BSPBio_000981 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]24[C@@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]4OC(=O)C)[C@H](O)C1=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B04 compound treatment 0.714 0.72464 2.263 -0.071 -0.056096 -0.1879 0.286 0.28255 1.0089 1.7805 0.7166 440 BSPBio_000982 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B05 compound treatment -0.562 -0.55136 -1.7218 -0.357 -0.3421 -1.1461 -0.429 -0.43245 -1.5441 -2.5473 -0.9869 3650125 BSPBio_000983 CC(=S)OC1CC2CC1C3CCCC23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B06 compound treatment -0.733 -0.72236 -2.2559 -0.733 -0.7181 -2.4058 -0.4 -0.40345 -1.4405 -3.5231 -0.9789 442 BSPBio_000984 CCCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B07 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 -0.077 -0.08045 -0.2872 0.4166 0.5412 159 BSPBio_000985 COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B08 compound treatment -0.267 -0.25636 -0.8006 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.5604 -0.6867 3103897 BSPBio_000986 C[C@@H](CC(O)[C@H]1OC2CC[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)CCC5O)O4)C)OC2[C@H](O)C1=C)C6O[C@@]7(CCCCO7)CC[C@H]6C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B09 compound treatment -0.733 -0.72236 -2.2559 -0.714 -0.6991 -2.3422 0.077 0.07355 0.2626 -2.5031 -0.7672 2370 BSPBio_000987 OCc1ccc(o1)c2nn(Cc3ccccc3)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B10 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.333 0.32955 1.1767 0.721 0.5962 3104621 BSPBio_000988 CC[C@H]/1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B11 compound treatment -0.187 -0.17636 -0.5508 0.118 0.1329 0.4453 0.25 0.24655 0.8803 0.4473 0.3959 3650126 BSPBio_000989 Nc1ncnc2n(cnc12)[C@]3(CO)OC(=C)[C@@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B12 compound treatment 0.0 0.010639 0.0332 -0.471 -0.4561 -1.5281 -0.125 -0.12845 -0.4586 -1.1278 -0.7068 324 BSPBio_000990 Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B13 compound treatment -0.062 -0.051361 -0.1604 -0.077 -0.062096 -0.208 -0.214 -0.21745 -0.7764 -0.661 -0.8064 398 BSPBio_000991 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B14 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.5847 0.9281 3180124 BSPBio_000992 CC1OC(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(O)C(O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B15 compound treatment 0.824 0.83464 2.6065 0.875 0.8899 2.9814 0.4 0.39655 1.4159 4.0437 0.9615 1000053 BSPBio_000993 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B16 compound treatment -0.286 -0.27536 -0.8599 -0.312 -0.2971 -0.9954 -0.437 -0.44045 -1.5726 -1.9791 -0.9653 444 BSPBio_000994 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc2ccccc2)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B17 compound treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.5194 -0.7226 2081077 BSPBio_000995 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B18 compound treatment 0.333 0.34364 1.0731 0.286 0.3009 1.0081 0.267 0.26355 0.941 1.7449 0.9986 453 BSPBio_000996 COc1cccc(c1N)c2cc(=O)c3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B19 compound treatment 0.286 0.29664 0.9264 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.8332 0.781 409 BSPBio_000997 CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B20 compound treatment -0.187 -0.17636 -0.5508 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 -0.313 -0.467 1907767 BSPBio_000998 CN(C)c1ccc(/C=C/2\C(=O)Nc3ccccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B21 compound treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 0.5 0.49655 1.773 1.0542 0.5634 3001899 BSPBio_000999 CCCC(=O)Nc1nc2n(cnc2c(=O)[nH]1)C3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3OC(=O)CCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B22 compound treatment 0.188 0.19864 0.6203 -0.062 -0.047096 -0.1578 0.4 0.39655 1.4159 1.0845 0.698 387 BSPBio_001000 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B23 mock treatment 0.067 0.077639 0.2425 0.313 0.3279 1.0986 0.267 0.26355 0.941 1.3175 0.8983 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 B24 mock treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.0497 -0.1659 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C01 mock treatment -0.071 -0.060361 -0.1885 0.077 0.091904 0.3079 0.143 0.13955 0.4983 0.3566 0.5796 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C02 mock treatment 0.267 0.27764 0.867 0.357 0.3719 1.246 0.214 0.21055 0.7518 1.654 0.9764 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C03 compound treatment 0.294 0.30464 0.9514 -0.056 -0.041096 -0.1377 0.125 0.12155 0.434 0.7203 0.683 3188026 BSPBio_001001 CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C04 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.2 0.19655 0.7018 0.7927 0.9257 1267101 BSPBio_001002 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C05 compound treatment -0.118 -0.10736 -0.3353 0.056 0.070904 0.2376 -0.125 -0.12845 -0.4586 -0.3212 -0.5216 864 BSPBio_001003 Oc1noc2CNCCc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C06 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 1487 BSPBio_001004 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C07 compound treatment 0.438 0.44864 1.4011 0.25 0.2649 0.8875 0.188 0.18455 0.6589 1.7017 0.9536 1134931 BSPBio_001005 Cc1ccc2n3CCNC4CCCc(c43)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C08 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.4208 0.8064 3188161 BSPBio_001006 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](/N=C/N3CCCCCC3)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C09 compound treatment -0.812 -0.80136 -2.5026 -0.667 -0.6521 -2.1847 -0.4 -0.40345 -1.4405 -3.5379 -0.9771 1512 BSPBio_001007 CC(C)NCC(O)c1ccc2ccccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C10 compound treatment -0.133 -0.12236 -0.3821 -0.143 -0.1281 -0.4292 -0.333 -0.33645 -1.2013 -1.162 -0.8726 3188162 BSPBio_001008 CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2.OS(=O)(=O)c1ccc2ccccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C11 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.5341 -0.7713 3480607 BSPBio_001009 COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C12 compound treatment -0.294 -0.28336 -0.8849 -0.235 -0.2201 -0.7374 -0.375 -0.37845 -1.3513 -1.7168 -0.9669 772 BSPBio_001010 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C13 compound treatment 0.294 0.30464 0.9514 1.357 1.3719 3.9276 0.0 -0.0034497 -0.0123 2.8097 0.6953 907524 BSPBio_001011 CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C14 compound treatment -0.062 -0.051361 -0.1604 -0.35 -0.3351 -1.1227 -0.25 -0.25345 -0.905 -1.2633 -0.8707 1001642 BSPBio_001012 OC[C@H]1OC(C[C@@H]1O)n2cc(c(=O)[nH]c2=O)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C15 compound treatment 0.176 0.18664 0.5829 0.111 0.1259 0.4218 0.2 0.19655 0.7018 0.9852 0.9803 2372 BSPBio_001013 COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C16 compound treatment -0.062 -0.051361 -0.1604 0.136 0.1509 0.5056 -0.125 -0.12845 -0.4586 -0.0655 -0.0934 1001977 BSPBio_001014 CC(C)NCC(O)COc1ccccc1OCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C17 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.2068 -0.7285 733 BSPBio_001015 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C18 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.6326 0.9657 1434439 BSPBio_001016 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C19 compound treatment -0.125 -0.11436 -0.3571 0.188 0.2029 0.6798 0.25 0.24655 0.8803 0.6945 0.5945 2742 BSPBio_001017 OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C20 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.333 0.32955 1.1767 0.9628 0.7847 3069816 BSPBio_001018 CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C21 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.133 0.12955 0.4626 0.0733 0.1237 2245 BSPBio_001019 C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C22 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.2 -0.20345 -0.7264 -0.501 -0.6699 1672 BSPBio_001020 OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C23 mock treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.0674 -0.4742 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 C24 mock treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 -0.118 -0.12145 -0.4336 -0.5424 -0.9398 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D01 mock treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1619 0.3232 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D02 mock treatment 0.214 0.22464 0.7015 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.9954 0.7961 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D03 compound treatment 0.5 0.51064 1.5947 0.2 0.2149 0.72 0.563 0.55955 1.9979 2.4899 0.9375 1907768 BSPBio_001021 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D04 compound treatment 0.143 0.15364 0.4798 0.211 0.2259 0.7568 1.75 1.7466 4.6002 3.3699 0.719 384 BSPBio_001022 O=c1[nH]c2ccccc2c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D05 compound treatment 0.118 0.12864 0.4017 -0.105 -0.090096 -0.3018 0.2 0.19655 0.7018 0.4628 0.5362 2048 BSPBio_001023 NC1CCc2cc(O)c(O)cc2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D06 compound treatment -0.556 -0.54536 -1.7031 -0.421 -0.4061 -1.3605 -0.312 -0.31545 -1.1263 -2.4191 -0.9859 290 BSPBio_001024 CCCCCCCCCCCCCC(=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)C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D07 compound treatment -0.176 -0.16536 -0.5164 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.5184 -0.8849 2098 BSPBio_001025 CC(C)c1cccc(=O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D08 compound treatment 0.294 0.30464 0.9514 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.9291 0.8669 455 BSPBio_001026 Cc1ccc(cc1)C(=O)Cn2c3CCCCc3sc2=N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D09 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.25 0.24655 0.8803 0.798 0.7997 411 BSPBio_001027 [I+]1c2ccccc2-c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D10 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.187 -0.19045 -0.68 -0.6019 -0.7643 1907770 BSPBio_001028 Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D11 compound treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.0245 0.0436 1961 BSPBio_001029 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D12 compound treatment 0.467 0.47764 1.4916 0.706 0.7209 2.4152 0.25 0.24655 0.8803 2.7639 0.9299 347 BSPBio_001030 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D13 compound treatment -0.125 -0.11436 -0.3571 0.375 0.3899 1.3063 -0.059 -0.06245 -0.223 0.4193 0.3055 1000279 BSPBio_001031 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D14 compound treatment -0.133 -0.12236 -0.3821 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.8348 -0.9867 3650127 BSPBio_001032 C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@@]31CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D15 compound treatment -0.118 -0.10736 -0.3353 -0.211 -0.1961 -0.657 0.125 0.12155 0.434 -0.3223 -0.3766 3000146 BSPBio_001033 OC[C@H]1O[C@H](C(O)[C@H]1O)n2cnc3cc(Cl)c(Cl)cc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D16 compound treatment -0.143 -0.13236 -0.4134 0.05 0.064904 0.2174 -0.062 -0.06545 -0.2337 -0.248 -0.4749 275745 BSPBio_001034 Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D17 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.2997 -0.7278 3650128 BSPBio_001035 OC(=O)c1ccc(cc1)C2=C3C=CC4=N3[Mn+3]5(N6=C7C=CC6=C(c8ccc2n85)c9ccc(cc9)C(=O)O)n%10c(=C4c%11ccc(cc%11)C(=O)O)ccc%10=C7c%12ccc(cc%12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D18 compound treatment -0.056 -0.045361 -0.1417 0.105 0.1199 0.4017 0.059 0.05555 0.1983 0.2647 0.5633 349 BSPBio_001036 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D19 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.2849 0.8684 279 BSPBio_001037 COc1cc2CCN(C)[C@@H]3Cc4ccc(OC(=O)c5ccc(cc5)[N+](=O)[O-])c(Oc6ccc(C[C@@H]7N(C)CCc8cc(OC)c(Oc(c1OC)c32)cc78)cc6)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D20 compound treatment 0.176 0.18664 0.5829 0.412 0.4269 1.4303 0.722 0.71855 2.5656 2.6435 0.8828 244 BSPBio_001038 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D21 compound treatment 0.353 0.36364 1.1356 0.529 0.5439 1.8222 0.294 0.29055 1.0374 2.3067 0.9673 3650129 BSPBio_001039 CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D22 compound treatment -0.625 -0.61436 -1.9186 -0.562 -0.5471 -1.8329 -0.437 -0.44045 -1.5726 -3.0739 -0.9966 3002368 BSPBio_001040 CC(C)NC[C@H](O)COc1cccc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D23 mock treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.056 -0.05945 -0.2123 -0.4198 -0.9447 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 D24 mock treatment 0.063 0.073639 0.23 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.135 0.3334 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E01 mock treatment -0.263 -0.25236 -0.7881 0.0 0.014904 0.0499 0.154 0.15055 0.5375 -0.1158 -0.1212 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E02 mock treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.8592 0.9323 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E03 compound treatment -0.214 -0.20336 -0.6351 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.6428 -0.816 3188027 BSPBio_001041 CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E04 compound treatment 0.071 0.081639 0.2549 -0.154 -0.1391 -0.466 -0.077 -0.08045 -0.2872 -0.2877 -0.4764 3188163 BSPBio_001042 CN1C(=O)CC(C1=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E05 compound treatment -0.143 -0.13236 -0.4134 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.54 -0.8228 2098610 BSPBio_001043 C1CC1C(NC2=NCCO2)C3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E06 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.299 0.7942 2957 BSPBio_001044 CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E07 compound treatment 0.286 0.29664 0.9264 0.357 0.3719 1.246 0.0 -0.0034497 -0.0123 1.2471 0.8032 3723 BSPBio_001045 CN(C)CCCSC(=N)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E08 compound treatment -0.4 -0.38936 -1.2159 -0.5 -0.4851 -1.6252 -0.308 -0.31145 -1.112 -2.2824 -0.9862 3069817 BSPBio_001046 CN(C/C=C/c1ccccc1)Cc2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E09 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.467 0.46355 1.6551 2.0015 0.956 3069774 BSPBio_001047 CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E10 compound treatment 0.071 0.081639 0.2549 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.2985 0.7965 907413 BSPBio_001048 CCCNC(C)(C)COC(=O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E11 compound treatment -0.533 -0.52236 -1.6313 -0.706 -0.6911 -2.3154 -0.187 -0.19045 -0.68 -2.6712 -0.9171 3069775 BSPBio_001049 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.0575 -0.1412 1666 BSPBio_001050 Cc1[nH]c(=O)c(C#N)cc1c2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E13 compound treatment -0.474 -0.46336 -1.447 0.385 0.3999 1.3398 0.357 0.35355 1.2624 0.6669 0.2848 3616854 BSPBio_001051 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c6ccc(=O)oc6)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E14 compound treatment 0.333 0.34364 1.0731 0.154 0.1689 0.5659 0.286 0.28255 1.0089 1.5288 0.9689 4382 BSPBio_001052 CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E15 compound treatment 0.071 0.081639 0.2549 0.154 0.1689 0.5659 0.071 0.06755 0.2412 0.6132 0.9208 2549 BSPBio_001053 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E16 compound treatment 0.929 0.93964 2.9344 0.308 0.3229 1.0818 0.071 0.06755 0.2412 2.458 0.7836 3616870 BSPBio_001054 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E17 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1343 0.2565 3552120 BSPBio_001055 C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)/C=C/c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E18 compound treatment 0.267 0.27764 0.867 0.286 0.3009 1.0081 -0.067 -0.07045 -0.2515 0.9374 0.6927 3188276 BSPBio_001056 CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E19 compound treatment 0.143 0.15364 0.4798 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.7127 0.7877 3616856 BSPBio_001057 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](COC7O[C@H](CO)[C@@H](OC8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E20 compound treatment -0.133 -0.12236 -0.3821 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.5393 -0.8154 1778 BSPBio_001058 Nc1ccc(O)c(c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E21 compound treatment 0.4 0.41064 1.2824 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 0.5048 0.3762 3559616 BSPBio_001059 CC(=C)[C@@H]1CC[C@]2(CO)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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E22 compound treatment 0.2 0.21064 0.6578 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.6588 0.7998 3047 BSPBio_001060 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E23 mock treatment 0.133 0.14364 0.4486 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.0857 -0.1383 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 E24 mock treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.2535 0.3719 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F01 mock treatment 0.2 0.21064 0.6578 -0.077 -0.062096 -0.208 0.462 0.45855 1.6373 1.205 0.6782 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F02 mock treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 -0.067 -0.07045 -0.2515 0.3215 0.4834 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F03 compound treatment 0.125 0.13564 0.4236 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.1291 -0.2043 413 BSPBio_001061 CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F04 compound treatment 0.059 0.069639 0.2175 -0.067 -0.052096 -0.1745 -0.187 -0.19045 -0.68 -0.3678 -0.5005 3650131 BSPBio_001062 COc1ccc(CC(N)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F05 compound treatment 0.133 0.14364 0.4486 0.5 0.5149 1.7251 0.357 0.35355 1.2624 1.9838 0.9082 3650132 BSPBio_001063 CC(=O)[C@H]1[C@@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F06 compound treatment 0.067 0.077639 0.2425 -0.077 -0.062096 -0.208 -0.044 -0.04745 -0.1694 -0.0779 -0.2155 3650133 BSPBio_001064 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F07 compound treatment 0.077 0.087639 0.2737 0.071 0.085904 0.2878 0.417 0.41355 1.4766 1.1767 0.7695 386 BSPBio_001065 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F08 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.5828 0.7727 1000035 BSPBio_001066 O=C1c2ccccc2-c3n[nH]c4cccc1c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F09 compound treatment 0.267 0.27764 0.867 -0.067 -0.052096 -0.1745 0.333 0.32955 1.1767 1.0792 0.7331 2080384 BSPBio_001067 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F10 compound treatment -0.071 -0.060361 -0.1885 -0.067 -0.052096 -0.1745 -0.214 -0.21745 -0.7764 -0.6579 -0.8044 353 BSPBio_001068 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F11 compound treatment -0.5 -0.48936 -1.5282 -0.588 -0.5731 -1.92 -0.429 -0.43245 -1.5441 -2.8823 -0.9941 415 BSPBio_001069 FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F12 compound treatment 0.294 0.30464 0.9514 -0.083 -0.068096 -0.2281 0.2 0.19655 0.7018 0.8227 0.6833 3104890 BSPBio_001070 CO[C@@H]1CC(CC(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=C/C=C/C=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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F13 compound treatment 0.125 0.13564 0.4236 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.0316 -0.0502 3002452 BSPBio_001071 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F14 compound treatment 0.063 0.073639 0.23 -0.071 -0.056096 -0.1879 0.125 0.12155 0.434 0.2748 0.5226 1907774 BSPBio_001072 CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F15 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.2 0.19655 0.7018 1.0494 0.9903 3104393 BSPBio_001073 CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)/C)/C)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F16 compound treatment -0.316 -0.30536 -0.9536 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -1.1647 -0.9577 285 BSPBio_001074 O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F17 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.8886 0.8253 3103903 BSPBio_001075 Cc1ccc(cc1)C2=CCc3cc(C)cc(C)c3C2=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F18 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 -0.071 -0.07445 -0.2658 -0.4033 -0.7504 151 BSPBio_001076 CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F19 compound treatment 0.429 0.43964 1.3729 0.357 0.3719 1.246 0.214 0.21055 0.7518 1.9461 0.9727 576 BSPBio_001077 Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCSC(=N)N)c4ccccc34)c5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F20 compound treatment -0.235 -0.22436 -0.7007 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.6401 -0.7954 291 BSPBio_001078 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F21 compound treatment -0.125 -0.11436 -0.3571 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.4604 -0.9629 162 BSPBio_001079 CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F22 compound treatment -0.786 -0.77536 -2.4214 -0.5 -0.4851 -1.6252 -0.4 -0.40345 -1.4405 -3.168 -0.974 320 BSPBio_001080 CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c4OC(C)(C)C=Cc4c2O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F23 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4359 0.8308 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 F24 mock treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 -0.067 -0.07045 -0.2515 -0.4589 -0.7285 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G01 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.286 -0.28945 -1.0335 -0.5487 -0.53 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G02 mock treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.063 0.05955 0.2126 0.7863 0.9333 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G03 compound treatment 0.118 0.12864 0.4017 0.176 0.1909 0.6396 0.188 0.18455 0.6589 0.9816 0.9794 1327636 BSPBio_001081 COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G04 compound treatment 0.063 0.073639 0.23 -0.095 -0.080096 -0.2683 0.313 0.30955 1.1053 0.616 0.5308 3069853 BSPBio_001082 OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G05 compound treatment 0.059 0.069639 0.2175 -0.095 -0.080096 -0.2683 -0.067 -0.07045 -0.2515 -0.1746 -0.4086 3069778 BSPBio_001083 CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1.OC(CC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G06 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.8734 0.9247 1503 BSPBio_001084 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G07 compound treatment -0.375 -0.36436 -1.1379 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.7733 -0.663 1380 BSPBio_001085 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G08 compound treatment -0.133 -0.12236 -0.3821 -0.067 -0.052096 -0.1745 -0.2 -0.20345 -0.7264 -0.7408 -0.8828 834 BSPBio_001086 CC(C[N+](C)(C)C)OC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G09 compound treatment -0.059 -0.048361 -0.151 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.1691 -0.3688 1057366 BSPBio_001087 NS(=O)(=O)c1cc2c(NC(CC3CCCC3)NS2(=O)=O)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G10 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.8226 0.938 3188277 BSPBio_001088 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G11 compound treatment -1.062 -1.0514 -3.2833 -0.611 -0.5961 -1.9971 -0.588 -0.59145 -2.1118 -4.2679 -0.9733 3177109 BSPBio_001089 COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G12 compound treatment -0.437 -0.42636 -1.3315 -0.389 -0.3741 -1.2533 -0.647 -0.65045 -2.3225 -2.8332 -0.9585 3002368 BSPBio_001090 CC(C)NC[C@H](O)COc1cccc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G13 compound treatment 0.357 0.36764 1.1481 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.9587 0.7739 3069779 BSPBio_001091 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G14 compound treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 -0.25 -0.25345 -0.905 0.1365 0.1064 3903 BSPBio_001092 CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G15 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.2477 0.4521 1000221 BSPBio_001093 CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)SCF 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G16 compound treatment 0.188 0.19864 0.6203 0.375 0.3899 1.3063 -0.067 -0.07045 -0.2515 0.9671 0.6589 1029881 BSPBio_001094 CN1C2CCC1CC(O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G17 compound treatment 0.176 0.18664 0.5829 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.8285 0.9298 3069780 BSPBio_001095 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(Cl)cc24)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G18 compound treatment -0.125 -0.11436 -0.3571 0.118 0.1329 0.4453 -0.125 -0.12845 -0.4586 -0.2139 -0.2921 954 BSPBio_001096 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G19 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.2986 -0.7722 4480 BSPBio_001097 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G20 compound treatment -0.062 -0.051361 -0.1604 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.4326 -0.7227 1295 BSPBio_001098 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G21 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.7822 0.999 3188032 BSPBio_001099 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCNC(CCCCN)C(=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G22 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.4447 0.8252 3188278 BSPBio_001100 COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G23 mock treatment -0.25 -0.23936 -0.7475 -0.167 -0.1521 -0.5096 -0.125 -0.12845 -0.4586 -0.9906 -0.9766 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 G24 mock treatment -0.187 -0.17636 -0.5508 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 -0.1821 -0.3016 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H01 mock treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.389 0.38555 1.3766 1.0705 0.7552 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H02 mock treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 -0.25 -0.25345 -0.905 -0.3449 -0.3645 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H03 compound treatment 0.111 0.12164 0.3799 0.353 0.3679 1.2326 0.0 -0.0034497 -0.0123 0.9238 0.7162 152 BSPBio_001101 Cn1c2ccccc2c3c4C(=O)NCc4c5c6ccccc6n(CCC#N)c5c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H04 compound treatment -0.05 -0.039361 -0.1229 0.353 0.3679 1.2326 0.75 0.74655 2.6656 2.1796 0.7415 3650134 BSPBio_001102 CC(=O)OCOCC(=O)OCOP(=O)C(OCOC(=O)C)c1cc(ccc1Oc2ccc(Br)cc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H05 compound treatment 0.235 0.24564 0.7671 -0.258 -0.2431 -0.8144 0.294 0.29055 1.0374 0.5716 0.3746 1298 BSPBio_001103 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H06 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 0.5 0.49655 1.773 0.9691 0.5451 1000025 BSPBio_001104 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H07 compound treatment 0.118 0.12864 0.4017 -0.15 -0.1351 -0.4526 0.313 0.30955 1.1053 0.6087 0.4831 414 BSPBio_001105 CC1CNCCN1S(=O)(=O)c2cccc3cnccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H08 compound treatment -0.059 -0.048361 -0.151 -0.043 -0.028096 -0.0941 -0.118 -0.12145 -0.4336 -0.3919 -0.8361 457 BSPBio_001106 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H09 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 -0.235 -0.23845 -0.8514 -0.8845 -0.9044 607 BSPBio_001107 Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H10 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.3249 0.4094 1000586 BSPBio_001108 O/N=C\1/C(=C\2/C(=O)Nc3ccccc23)/Nc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H11 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 -0.062 -0.06545 -0.2337 0.1882 0.2432 426 BSPBio_001109 NCCNS(=O)(=O)c1cccc2cnccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H12 compound treatment -0.125 -0.11436 -0.3571 -0.316 -0.3011 -1.0088 -0.059 -0.06245 -0.223 -0.9173 -0.8392 3104892 BSPBio_001110 O=C/1Nc2ccccc2\C1=C/3\Nc4ccccc4C3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H13 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 610 BSPBio_001111 O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H14 compound treatment -0.2 -0.18936 -0.5914 -0.235 -0.2201 -0.7374 -0.333 -0.33645 -1.2013 -1.4607 -0.9556 429 BSPBio_001112 NCCc1c[nH]c2ccc(O)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H15 compound treatment 0.375 0.38564 1.2043 0.059 0.073904 0.2476 -0.059 -0.06245 -0.223 0.7095 0.5678 609 BSPBio_001113 NC(=N)NCCNS(=O)(=O)c1cccc2cnccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H16 compound treatment -0.3 -0.28936 -0.9036 -0.111 -0.096096 -0.3219 -0.333 -0.33645 -1.2013 -1.4012 -0.9114 2269 BSPBio_001114 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H17 compound treatment 0.118 0.12864 0.4017 -0.091 -0.076096 -0.2549 0.0 -0.0034497 -0.0123 0.0776 0.1631 611 BSPBio_001115 COCc1cc(O)c(O)c(O)c1c2c(O)c(O)c(O)cc2COC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H18 compound treatment -0.059 -0.048361 -0.151 0.053 0.067904 0.2275 0.0 -0.0034497 -0.0123 0.037 0.1355 2301 BSPBio_001116 O=C1CCc2c(O1)ccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H19 compound treatment 0.294 0.30464 0.9514 0.053 0.067904 0.2275 0.063 0.05955 0.2126 0.8034 0.8026 465 BSPBio_001117 NCCc1c[nH]cn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H20 compound treatment -0.556 -0.54536 -1.7031 -0.167 -0.1521 -0.5096 -0.235 -0.23845 -0.8514 -1.769 -0.8975 650 BSPBio_001118 CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H21 compound treatment 0.353 0.36364 1.1356 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.9191 0.7481 239 BSPBio_001119 CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(=O)C)OCOC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H22 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.6112 -0.7433 648 BSPBio_001120 Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H23 mock treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 0.118 0.11455 0.409 -0.1994 -0.2245 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 H24 mock treatment -0.062 -0.051361 -0.1604 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.307 -0.9743 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I01 mock treatment -0.133 -0.12236 -0.3821 -0.154 -0.1391 -0.466 0.5 0.49655 1.773 0.5339 0.2851 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I02 mock treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.067 0.06355 0.2269 0.8162 0.9338 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I03 compound treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.2804 0.3729 3069781 BSPBio_001121 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I04 compound treatment -0.286 -0.27536 -0.8599 -0.154 -0.1391 -0.466 -0.133 -0.13645 -0.4872 -1.0468 -0.958 3002368 BSPBio_001122 CC(C)NC[C@H](O)COc1cccc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I05 compound treatment 0.2 0.21064 0.6578 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 0.1249 0.159 3177333 BSPBio_001123 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I06 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.6931 0.9628 3616871 BSPBio_001124 CN1CC[C@]2(C)[C@@H]1N(C)c3ccc(O)cc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I07 compound treatment 0.5 0.51064 1.5947 0.214 0.2289 0.7669 0.357 0.35355 1.2624 2.0923 0.9626 1053328 BSPBio_001125 CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I08 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.0897 0.1529 3616872 BSPBio_001126 CCN1C[C@]2(COC)CC[C@H](O)[C@]3([C@@H]4C[C@H]5[C@H](OC(=O)C)[C@@H]4[C@](O)(C[C@@H]5OC)[C@H]6C[C@@H]32)C61 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I09 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.0771 0.1458 3188033 BSPBio_001127 CCC1(CCCCN(C)C1)c2cccc(O)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I10 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 2060476 BSPBio_001128 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I11 compound treatment 1.0 1.0106 3.1561 1.053 1.0679 3.4891 1.0 0.99655 3.5582 5.891 0.9987 3616858 BSPBio_001129 CN[C@H]1[C@@H](O)C2O[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]2OC1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I12 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 -0.0492 -0.1187 1336284 BSPBio_001130 COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I13 compound treatment -0.2 -0.18936 -0.5914 -0.214 -0.1991 -0.667 0.846 0.84255 3.0084 1.0103 0.322 3069782 BSPBio_001131 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC5SC5C[C@@]43C)[C@@H]2CC[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I14 compound treatment 0.688 0.69864 2.1818 0.118 0.1329 0.4453 0.133 0.12955 0.4626 1.7838 0.7843 3176921 BSPBio_001132 N[C@H]1CONC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I15 compound treatment 0.867 0.87764 2.7408 -0.067 -0.052096 -0.1745 0.438 0.43455 1.5516 2.3774 0.7537 3188035 BSPBio_001133 C/C(=C(/CCO)\SSCC1CCCO1)/N(Cc2cnc(C)nc2N)C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I16 compound treatment -0.133 -0.12236 -0.3821 0.308 0.3229 1.0818 0.0 -0.0034497 -0.0123 0.3969 0.3459 3069855 BSPBio_001134 Clc1cnccn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I17 compound treatment 0.214 0.22464 0.7015 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.8589 0.9466 2080 BSPBio_001135 CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I18 compound treatment 0.467 0.47764 1.4916 0.4 0.4149 1.3901 -0.067 -0.07045 -0.2515 1.5185 0.7392 1076620 BSPBio_001136 CNCC(O)c1ccc(O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I19 compound treatment -0.231 -0.22036 -0.6882 -0.154 -0.1391 -0.466 -0.154 -0.15745 -0.5622 -0.9909 -0.9876 3188145 BSPBio_001137 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I20 compound treatment 0.294 0.30464 0.9514 0.375 0.3899 1.3063 -0.067 -0.07045 -0.2515 1.1582 0.7082 760 BSPBio_001138 N[C@@H]1CONC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I21 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.2982 0.6002 3188146 BSPBio_001139 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I22 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 0.286 0.28255 1.0089 0.3897 0.3761 1076027 BSPBio_001140 CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I23 mock treatment 0.133 0.14364 0.4486 0.176 0.1909 0.6396 0.063 0.05955 0.2126 0.751 0.9276 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 I24 mock treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.3081 -0.7945 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J01 mock treatment 0.125 0.13564 0.4236 -0.308 -0.2931 -0.982 -0.2 -0.20345 -0.7264 -0.7418 -0.5738 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J02 mock treatment 0.133 0.14364 0.4486 0.316 0.3309 1.1086 0.2 0.19655 0.7018 1.3042 0.9406 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J03 compound treatment 0.529 0.53964 1.6852 0.063 0.077904 0.261 0.75 0.74655 2.6656 2.6626 0.8414 369 BSPBio_001141 CCOc1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J04 compound treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 0.333 0.32955 1.1767 0.8154 0.6448 837968 BSPBio_001142 Nc1ncnc2n(cnc12)C3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J05 compound treatment 0.813 0.82364 2.5721 1.0 1.0149 3.4002 0.571 0.56755 2.0265 4.6181 0.9783 1001953 BSPBio_001143 C/C=C/1\C2Cc3[nH]c(=O)ccc3C1(N)CC(=C2)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J06 compound treatment -0.067 -0.056361 -0.176 -0.071 -0.056096 -0.1879 0.071 0.06755 0.2412 -0.0709 -0.2009 790507 BSPBio_001144 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J07 compound treatment 0.667 0.67764 2.1162 1.143 1.1579 3.6308 1.071 1.0676 3.6863 5.4463 0.9743 3650135 BSPBio_001145 CC(C)[C@H](O)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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J08 compound treatment -0.687 -0.67636 -2.1122 -0.333 -0.3181 -1.0657 -0.467 -0.47045 -1.6798 -2.8046 -0.9666 254 BSPBio_001146 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J09 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.9039 0.8402 3002553 BSPBio_001147 C[C@@H]([C@@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J10 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.4208 0.8064 197 BSPBio_001148 O[C@@H]1CN2CCC[C@@H](O)[C@@H]2[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J11 compound treatment 0.111 0.12164 0.3799 0.059 0.073904 0.2476 0.2 0.19655 0.7018 0.7674 0.9185 2797 BSPBio_001149 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J12 compound treatment -0.25 -0.23936 -0.7475 -0.176 -0.1611 -0.5397 -0.375 -0.37845 -1.3513 -1.5233 -0.9312 368 BSPBio_001150 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J13 compound treatment 0.6 0.61064 1.907 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 1.2595 0.639 3650136 BSPBio_001151 CCC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J14 compound treatment 0.313 0.32364 1.0107 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.7434 0.7168 1000045 BSPBio_001152 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J15 compound treatment -0.278 -0.26736 -0.8349 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.4421 -0.5027 1505 BSPBio_001153 CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J16 compound treatment -0.353 -0.34236 -1.0692 -0.214 -0.1991 -0.667 -0.312 -0.31545 -1.1263 -1.6527 -0.9778 658 BSPBio_001154 Clc1cc(Cl)cc(/C=C(\C#N)/c2cccnc2)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J17 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 -0.286 -0.28945 -1.0335 -1.0507 -0.8944 1054783 BSPBio_001155 OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J18 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.077 0.07355 0.2626 0.8184 0.8609 370 BSPBio_001156 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J19 compound treatment -1.0 -0.98936 -3.0897 -0.643 -0.6281 -2.1043 -1.071 -1.0744 -3.8364 -5.2137 -0.9733 422 BSPBio_001157 Oc1cccc2C(=O)C=CC(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J20 compound treatment -0.133 -0.12236 -0.3821 -0.056 -0.041096 -0.1377 0.2 0.19655 0.7018 0.1051 0.1296 358 BSPBio_001158 N[C@@H](CCCNC(=S)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J21 compound treatment 0.133 0.14364 0.4486 0.2 0.2149 0.72 -0.062 -0.06545 -0.2337 0.5397 0.6134 1907777 BSPBio_001159 COC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J22 compound treatment 0.071 0.081639 0.2549 0.267 0.2819 0.9445 -0.067 -0.07045 -0.2515 0.5473 0.5418 572 BSPBio_001160 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34)c5ccccc15 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J23 mock treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0601 -0.3986 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 J24 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K01 mock treatment 0.0 0.010639 0.0332 0.214 0.2289 0.7669 0.2 0.19655 0.7018 0.8671 0.8337 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K02 mock treatment 0.133 0.14364 0.4486 -0.053 -0.038096 -0.1276 0.071 0.06755 0.2412 0.3245 0.6181 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K03 compound treatment -0.312 -0.30136 -0.9411 -0.294 -0.2791 -0.9351 -0.118 -0.12145 -0.4336 -1.3336 -0.9555 3188147 BSPBio_001161 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)C(N3C2=O)C(=O)O)c4c(F)cccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K04 compound treatment 0.533 0.54364 1.6977 0.0 0.014904 0.0499 0.625 0.62155 2.2193 2.2903 0.8195 3616874 BSPBio_001162 CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K05 compound treatment -0.059 -0.048361 -0.151 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.0564 0.1868 2920 BSPBio_001163 CCN(CC)c1cc(C)nc2ncnn12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K06 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.4778 -0.6425 3616879 BSPBio_001164 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)OC4C3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K07 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.6 0.59655 2.13 1.3914 0.6493 3616859 BSPBio_001165 CN(C)[C@@H]1CCCCC(C1)OC2c3ccccc3CCc4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K08 compound treatment 1.588 1.5986 3.902 0.0 0.014904 0.0499 2.056 2.0526 4.8898 5.1048 0.816 907479 BSPBio_001166 CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K09 compound treatment -0.625 -0.61436 -1.9186 -0.437 -0.4221 -1.4141 -0.467 -0.47045 -1.6798 -2.894 -0.9925 3078457 BSPBio_001167 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K10 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.333 0.32955 1.1767 0.9672 0.7674 3188280 BSPBio_001168 COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K11 compound treatment 0.063 0.073639 0.23 -0.176 -0.1611 -0.5397 0.313 0.30955 1.1053 0.4593 0.367 1022844 BSPBio_001169 Oc1ccc(O)c(c1)S(=O)(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K12 compound treatment -0.25 -0.23936 -0.7475 -0.235 -0.2201 -0.7374 -0.353 -0.35645 -1.2727 -1.5921 -0.9649 1221 BSPBio_001170 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K13 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5753 0.8054 1779 BSPBio_001171 COc1nc(C)nc(Cl)c1NC2=NCCN2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K14 compound treatment -0.2 -0.18936 -0.5914 -0.294 -0.2791 -0.9351 -0.333 -0.33645 -1.2013 -1.5748 -0.9643 3188281 BSPBio_001172 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K15 compound treatment 0.063 0.073639 0.23 0.25 0.2649 0.8875 -0.187 -0.19045 -0.68 0.2526 0.2213 1326779 BSPBio_001173 CCNCC(O)c1cccc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K16 compound treatment 0.333 0.34364 1.0731 -0.043 -0.028096 -0.0941 -0.062 -0.06545 -0.2337 0.4303 0.3904 1000336 BSPBio_001174 CC(C)NC[C@H](O)c1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K17 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 -0.133 -0.13645 -0.4872 0.4693 0.4507 220 BSPBio_001175 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K18 compound treatment 0.125 0.13564 0.4236 0.188 0.2029 0.6798 0.2 0.19655 0.7018 1.0422 0.9787 2121 BSPBio_001176 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K19 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 3616862 BSPBio_001177 CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K20 compound treatment 0.471 0.48164 1.5041 0.133 0.1479 0.4955 0.25 0.24655 0.8803 1.6627 0.9177 865102 BSPBio_001178 O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K21 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 -0.059 -0.06245 -0.223 0.5155 0.6251 3188150 BSPBio_001179 CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K22 compound treatment -0.071 -0.060361 -0.1885 -0.357 -0.3421 -1.1461 -0.2 -0.20345 -0.7264 -1.1899 -0.8686 3616885 BSPBio_001180 CC(=CCC/C(=C/CC1=C(C)C(=O)c2ccccc2C1=O)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K23 mock treatment 0.0 0.010639 0.0332 0.118 0.1329 0.4453 -0.059 -0.06245 -0.223 0.1475 0.2956 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 K24 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.201 -0.7219 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L01 mock treatment 0.333 0.34364 1.0731 -0.059 -0.044096 -0.1477 0.353 0.34955 1.2481 1.2549 0.7593 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L02 mock treatment 0.2 0.21064 0.6578 -0.235 -0.2201 -0.7374 -0.267 -0.27045 -0.9657 -0.6035 -0.4368 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L03 compound treatment 0.647 0.65764 2.0537 0.294 0.3089 1.0349 0.722 0.71855 2.5656 3.2645 0.9475 3419827 BSPBio_001181 CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c6cccc7cnccc67 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L04 compound treatment 0.412 0.42264 1.3199 0.176 0.1909 0.6396 0.529 0.52555 1.8765 2.2147 0.9299 566 BSPBio_001182 COc1cc(/C=C(\C#N)/C(=O)N)cc(CSc2nc3ccccc3s2)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L05 compound treatment 0.167 0.17764 0.5547 0.333 0.3479 1.1656 -0.062 -0.06545 -0.2337 0.8583 0.6543 3650138 BSPBio_001183 C[C@@]1(O)C[C@@H]2O[C@@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L06 compound treatment -0.25 -0.23936 -0.7475 -0.095 -0.080096 -0.2683 -0.059 -0.06245 -0.223 -0.7152 -0.867 1907780 BSPBio_001184 COC1=CC(=O)OC(C1)/C=C/c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L07 compound treatment 0.235 0.24564 0.7671 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.5729 0.7134 3104897 BSPBio_001185 CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@@H](N)CS 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L08 compound treatment 0.611 0.62164 1.9413 0.316 0.3309 1.1086 0.278 0.27455 0.9803 2.3269 0.9532 431 BSPBio_001186 C(CN(Cc1ccccn1)Cc2ccccn2)N(Cc3ccccn3)Cc4ccccn4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L09 compound treatment 0.176 0.18664 0.5829 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.2441 0.4059 1908 BSPBio_001187 [O-][n+]1onc(c1C#N)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L10 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.1855 0.3743 199 BSPBio_001188 C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L11 compound treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 0.118 0.11455 0.409 0.3983 0.831 3001166 BSPBio_001189 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L12 compound treatment -0.25 -0.23936 -0.7475 -0.211 -0.1961 -0.657 0.0 -0.0034497 -0.0123 -0.818 -0.8219 437 BSPBio_001190 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L13 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 -0.118 -0.12145 -0.4336 0.2513 0.3341 284 BSPBio_001191 OC(=O)c1cc(ccc1O)N(Cc2ccccc2O)Cc3cc(O)ccc3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L14 compound treatment 0.353 0.36364 1.1356 0.0 0.014904 0.0499 0.118 0.11455 0.409 0.9206 0.7621 3650140 BSPBio_001192 CC(C)C/C=C\C(=O)NC1C(O)C(O)C(CC(O)C2OC(C(O)C2O)n3ccc(=O)[nH]c3=O)OC1OC4OC(CO)C(O)C(O)C4NC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L15 compound treatment 0.118 0.12864 0.4017 -0.056 -0.041096 -0.1377 -0.294 -0.29745 -1.0621 -0.4607 -0.4028 1907779 BSPBio_001193 CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L16 compound treatment -0.167 -0.15636 -0.4883 -0.222 -0.2071 -0.6938 -0.095 -0.09845 -0.3515 -0.8855 -0.9642 2648 BSPBio_001194 NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(=N)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L17 compound treatment 0.895 0.90564 2.8282 0.346 0.3609 1.2091 0.111 0.10755 0.384 2.5527 0.8235 3104898 BSPBio_001195 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L18 compound treatment -0.118 -0.10736 -0.3353 -0.034 -0.019096 -0.064 0.118 0.11455 0.409 0.0056 0.0106 553 BSPBio_001196 Oc1cc(C=C(C#N)C#N)ccc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L19 compound treatment -0.111 -0.10036 -0.3134 -0.167 -0.1521 -0.5096 -0.222 -0.22545 -0.805 -0.9399 -0.9372 1954 BSPBio_001197 Cc1ccc(cc1)S(=O)(=O)/C=C/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L20 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.1492 0.6213 568 BSPBio_001198 COc1ccc(C=C(C#N)C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L21 compound treatment 0.294 0.30464 0.9514 -0.062 -0.047096 -0.1578 0.25 0.24655 0.8803 0.9664 0.7401 1002387 BSPBio_001199 Oc1ccc(C=C(C#N)C#N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L22 compound treatment 0.0 0.010639 0.0332 -0.077 -0.062096 -0.208 -0.2 -0.20345 -0.7264 -0.5203 -0.6879 5 BSPBio_001200 CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L23 mock treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.059 0.05555 0.1983 -0.0502 -0.1279 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 L24 mock treatment -0.062 -0.051361 -0.1604 -0.15 -0.1351 -0.4526 0.118 0.11455 0.409 -0.1178 -0.1867 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M01 mock treatment 3.57 3.5806 5.091 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 2.5173 0.4915 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M02 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M03 compound treatment -0.038 -0.027361 -0.0854 -0.071 -0.056096 -0.1879 -0.077 -0.08045 -0.2872 -0.3237 -0.915 3480040 BSPBio_001201 COC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M04 compound treatment 0.125 0.13564 0.4236 0.154 0.1689 0.5659 0.071 0.06755 0.2412 0.7105 0.9513 2929 BSPBio_001202 CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M05 compound treatment -0.267 -0.25636 -0.8006 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.5894 -0.7125 1077199 BSPBio_001203 CCNC1(CCCCC1=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M06 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.3796 0.426 3173761 BSPBio_001204 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M07 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.4377 0.9982 3069807 BSPBio_001205 CNC(C)CCC=C(C)C.OC(C(O)C(O)C(=O)O)C(O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M08 compound treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 0.214 0.21055 0.7518 0.2329 0.2943 3616891 BSPBio_001206 O[C@H]1C[C@](O)(C[C@H](O)[C@@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M09 compound treatment 0.2 0.21064 0.6578 0.063 0.077904 0.261 0.267 0.26355 0.941 1.0738 0.912 3188151 BSPBio_001207 CC1CS(=O)(=O)CCN1/N=C/c2ccc(o2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M10 compound treatment 0.714 0.72464 2.263 0.929 0.9439 3.1624 0.846 0.84255 3.0084 4.8692 0.9904 3616894 BSPBio_001208 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]4OC4\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M11 compound treatment 0.467 0.47764 1.4916 0.875 0.8899 2.9814 0.571 0.56755 2.0265 3.7525 0.9618 1698 BSPBio_001209 N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3cncn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M12 compound treatment 6.0 6.0106 5.701 6.722 6.7369 6.2447 2.007 2.0036 4.847 9.6953 0.9948 3616896 BSPBio_001210 COC(=O)C1C(=CC=C2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)[C@]12C)c(C)c6CCC(=O)O)c(CCC(=O)O)c5C)c(C=C)c4C)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M13 compound treatment -0.267 -0.25636 -0.8006 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.7171 -0.7894 3174242 BSPBio_001211 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M14 compound treatment 0.625 0.63564 1.985 0.286 0.3009 1.0081 0.533 0.52955 1.8908 2.8197 0.9654 1000348 BSPBio_001212 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M15 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 0.003 0.0078 3188152 BSPBio_001213 CC(N)C(=O)Nc1c(C)cccc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M16 compound treatment 0.5 0.51064 1.5947 0.385 0.3999 1.3398 0.286 0.28255 1.0089 2.2767 0.9838 3069861 BSPBio_001214 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2C(C[C@@H]3CCC[C@@H]32)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M17 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.3522 0.5853 3188153 BSPBio_001215 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.C(CNCc1ccccc1)NCc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M18 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.214 0.21055 0.7518 0.8601 0.9224 1517 BSPBio_001216 CCC1(NC(=O)N(C)C1=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M19 compound treatment 0.133 0.14364 0.4486 0.357 0.3719 1.246 0.077 0.07355 0.2626 1.13 0.837 1795 BSPBio_001217 Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M20 compound treatment -0.333 -0.32236 -1.0067 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.5539 -0.9945 3616904 BSPBio_001218 CCC(C)N1CCC2(CC1)NC3=C4NC(=O)/C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C5=O)c(C3=N2)c(C4=O)c(O)c6C)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M21 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.2351 -0.7352 1001638 BSPBio_001219 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M22 compound treatment 0.308 0.31864 0.9951 0.615 0.6299 2.1104 0.0 -0.0034497 -0.0123 1.7858 0.7654 3069862 BSPBio_001220 CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M23 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.143 0.13955 0.4983 0.2158 0.412 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 M24 mock treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 -0.147 -0.15045 -0.5372 -0.6112 -0.9226 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N01 mock treatment 0.308 0.31864 0.9951 0.167 0.1819 0.6094 0.357 0.35355 1.2624 1.6552 0.9628 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N02 mock treatment 0.059 0.069639 0.2175 0.143 0.1579 0.529 -0.042 -0.04545 -0.1623 0.3373 0.5673 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N03 compound treatment 0.125 0.13564 0.4236 0.429 0.4439 1.4872 0.5 0.49655 1.773 2.1268 0.904 423 BSPBio_001221 COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N04 compound treatment -0.467 -0.45636 -1.4252 -0.357 -0.3421 -1.1461 -0.357 -0.36045 -1.287 -2.2276 -0.9961 348 BSPBio_001222 COc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)NCCCCCCN5C(=O)C=CC5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N05 compound treatment 0.429 0.43964 1.3729 0.214 0.2289 0.7669 0.385 0.38155 1.3623 2.022 0.9718 321 BSPBio_001223 O=c1cc(oc2c(cccc12)c3ccccc3)N4CCOCC4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N06 compound treatment -0.333 -0.32236 -1.0067 -0.231 -0.2161 -0.724 0.0 -0.0034497 -0.0123 -1.0063 -0.8115 325 BSPBio_001224 N/C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)/Sc2ccccc2N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N07 compound treatment 0.857 0.86764 2.7095 0.667 0.6819 2.2846 0.8 0.79655 2.8441 4.5254 0.9959 243 BSPBio_001225 O=C1C=C(Nc2ccccc2)C(=O)c3cccnc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N08 compound treatment 0.063 0.073639 0.23 -0.062 -0.047096 -0.1578 0.267 0.26355 0.941 0.585 0.596 2430 BSPBio_001226 CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N09 compound treatment -0.143 -0.13236 -0.4134 0.067 0.081904 0.2744 0.5 0.49655 1.773 0.9434 0.5124 1059329 BSPBio_001227 Nc1ncnc2n(cc(I)c12)C3OC(CO)C(O)C3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N10 compound treatment 0.333 0.34364 1.0731 0.333 0.3479 1.1656 0.5 0.49655 1.773 2.3161 0.9741 3650142 BSPBio_001228 CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N11 compound treatment 0.375 0.38564 1.2043 0.176 0.1909 0.6396 0.25 0.24655 0.8803 1.5728 0.969 3104900 BSPBio_001229 C/C(=C\CCC1C=CC(OC1O)C2=CC(=O)OC2O)/CCC3=C(C)CCCC3(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N12 compound treatment -0.533 -0.52236 -1.6313 -0.687 -0.6721 -2.2517 -0.625 -0.62845 -2.2439 -3.5374 -0.99 382 BSPBio_001230 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N13 compound treatment 0.714 0.72464 2.263 0.917 0.9319 3.1222 0.615 0.61155 2.1836 4.3698 0.9861 1001972 BSPBio_001231 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N14 compound treatment 0.063 0.073639 0.23 0.143 0.1579 0.529 0.125 0.12155 0.434 0.6888 0.9541 2080696 BSPBio_001232 COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(=O)C)[C@]1(C)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N15 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.2918 0.7917 BSPBio_001233 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N16 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.5 0.49655 1.773 0.8318 0.4585 677 BSPBio_001234 C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N17 compound treatment 0.143 0.15364 0.4798 0.154 0.1689 0.5659 0.154 0.15055 0.5375 0.9141 0.9977 419 BSPBio_001235 CC1=NN(C(=O)C1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N18 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.429 0.42555 1.5194 1.2019 0.7468 3000363 BSPBio_001236 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N19 compound treatment 0.5 0.51064 1.5947 0.5 0.5149 1.7251 0.5 0.49655 1.773 2.9403 0.999 2082 BSPBio_001237 CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N3C(=O)[C@@]1(CO)SS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N20 compound treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 0.267 0.26355 0.941 1.2023 0.9187 207 BSPBio_001238 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)/C=C/S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N21 compound treatment 0.533 0.54364 1.6977 0.4 0.4149 1.3901 0.143 0.13955 0.4983 2.0704 0.9202 638 BSPBio_001239 C/C(=C(\C#N)/C(=O)Nc1cc(Br)ccc1Br)/O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N22 compound treatment 0.286 0.29664 0.9264 0.059 0.073904 0.2476 0.143 0.13955 0.4983 0.9655 0.8934 352 BSPBio_001240 CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N23 mock treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 -0.062 -0.06545 -0.2337 -0.0936 -0.2442 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 N24 mock treatment -0.267 -0.25636 -0.8006 -0.125 -0.1101 -0.3689 -0.125 -0.12845 -0.4586 -0.94 -0.946 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O01 mock treatment -0.235 -0.22436 -0.7007 -0.243 -0.2281 -0.7642 -0.214 -0.21745 -0.7764 -1.294 -0.999 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O02 mock treatment 0.133 0.14364 0.4486 0.231 0.2459 0.8239 0.0 -0.0034497 -0.0123 0.7275 0.7755 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O03 compound treatment -0.312 -0.30136 -0.9411 -0.053 -0.038096 -0.1276 -0.071 -0.07445 -0.2658 -0.7705 -0.7813 2080909 BSPBio_001241 CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O04 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.143 0.13955 0.4983 0.6336 0.8395 3856 BSPBio_001242 CNC1(C)C2CCC(C2)C1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O05 compound treatment -0.375 -0.36436 -1.1379 -0.467 -0.4521 -1.5147 -0.267 -0.27045 -0.9657 -2.0889 -0.9824 3069809 BSPBio_001243 CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O06 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.2038 0.4914 3199 BSPBio_001244 CNNCc1ccc(cc1)C(=O)NC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O07 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 3616863 BSPBio_001245 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O08 compound treatment 3.55 3.5606 5.0837 3.091 3.1059 5.2626 0.952 0.94855 3.3868 7.9288 0.9834 3616911 BSPBio_001246 NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)[C@H]2C[C@H](O)N=C(N)N2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O09 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.5653 0.939 3177327 BSPBio_001247 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]5(C)CCCCC5)[N+]6(C)CCCCC6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O10 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.0592 0.191 3069863 BSPBio_001248 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O11 compound treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.133 0.12955 0.4626 -0.034 -0.0563 1511611 BSPBio_001249 CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O12 compound treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 -0.17 -0.3785 1509 BSPBio_001250 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O13 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.5 0.49655 1.773 1.0972 0.6084 3616868 BSPBio_001251 OC/C=C/1\C[N@+]2(CC=C)CC[C@]3([C@@H]2C[C@@H]1C4=CN5C6C(=CN7C43)[C@H]\8C[C@H]9[C@@]6(CC[N@@+]9(CC=C)C/C8=C\CO)c%10ccccc5%10)c%11ccccc7%11 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O14 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.2 -0.20345 -0.7264 -0.648 -0.7674 1829 BSPBio_001252 CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O15 compound treatment 0.313 0.32364 1.0107 0.158 0.1729 0.5793 0.143 0.13955 0.4983 1.2056 0.9516 2747 BSPBio_001253 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O16 compound treatment -0.176 -0.16536 -0.5164 0.2 0.2149 0.72 0.2 0.19655 0.7018 0.5227 0.4625 1078453 BSPBio_001254 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O17 compound treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 -0.333 -0.33645 -1.2013 -0.9467 -0.7295 3069810 BSPBio_001255 COc1ccc(C[C@](C)(N)C(=O)O)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O18 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.143 -0.14645 -0.5229 -0.6319 -0.9308 3616914 BSPBio_001256 CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[N+]3(C)CCCC3)/c4csc(N)n4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O19 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.0853 0.1533 3069811 BSPBio_001257 C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O20 compound treatment 0.5 0.51064 1.5947 0.368 0.3829 1.2828 0.25 0.24655 0.8803 2.1696 0.9738 3188289 BSPBio_001258 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O21 compound treatment 0.4 0.41064 1.2824 0.533 0.5479 1.8356 0.667 0.66355 2.3692 3.1681 0.9718 3188156 BSPBio_001259 CN(C)c1ccc2[n+](C)c(/C=C\c3cc(C)n(c3C)c4ccccc4)ccc2c1.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O22 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.286 0.28255 1.0089 0.7678 0.7315 2884 BSPBio_001260 CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O23 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 O24 mock treatment 0.2 0.21064 0.6578 -0.053 -0.038096 -0.1276 -0.067 -0.07045 -0.2515 0.1609 0.2248 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P01 mock treatment 0.214 0.22464 0.7015 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.5731 0.7708 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P02 mock treatment -0.062 -0.051361 -0.1604 0.1 0.1149 0.385 0.133 0.12955 0.4626 0.3967 0.637 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P03 compound treatment -0.316 -0.30536 -0.9536 -0.235 -0.2201 -0.7374 -0.5 -0.50345 -1.7976 -2.0141 -0.9306 3650143 BSPBio_001261 CCCC(NC(=O)c1ccc(cc1)N(C)Cc2cnc3nc(N)nc(N)c3n2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P04 compound treatment -0.091 -0.080361 -0.251 0.2 0.2149 0.72 0.478 0.47455 1.6944 1.2491 0.6722 201 BSPBio_001262 COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P05 compound treatment 0.375 0.38564 1.2043 0.313 0.3279 1.0986 0.063 0.05955 0.2126 1.4523 0.8835 1001921 BSPBio_001263 Clc1ccc(cn1)C2CC3CCC2N3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P06 compound treatment 0.059 0.069639 0.2175 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.3599 0.5035 2217 BSPBio_001264 CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P07 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.333 0.32955 1.1767 1.1882 0.8765 1607 BSPBio_001265 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P08 compound treatment -0.5 -0.48936 -1.5282 -0.5 -0.4851 -1.6252 -0.429 -0.43245 -1.5441 -2.7121 -0.9996 1917 BSPBio_001266 CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P09 compound treatment 0.235 0.24564 0.7671 0.313 0.3279 1.0986 0.0 -0.0034497 -0.0123 1.07 0.7986 1000019 BSPBio_001267 CO[C@@]12[C@H]3N[C@H]3CN2C4=C([C@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P10 compound treatment 0.067 0.077639 0.2425 0.286 0.3009 1.0081 0.2 0.19655 0.7018 1.1272 0.9003 3650144 BSPBio_001268 CCC/C(=C/Cc1c(O)c2C(=O)OCc2c(C)c1OC)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P11 compound treatment -0.824 -0.81336 -2.54 -0.722 -0.7071 -2.369 -0.889 -0.89245 -3.1865 -4.674 -0.9916 281 BSPBio_001269 Ic1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P12 compound treatment -0.533 -0.52236 -1.6313 -0.667 -0.6521 -2.1847 -0.6 -0.60345 -2.1546 -3.4471 -0.9919 3650146 BSPBio_001270 CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P13 compound treatment 0.143 0.15364 0.4798 0.067 0.081904 0.2744 0.071 0.06755 0.2412 0.5747 0.953 428 BSPBio_001271 Clc1cccc2c(cccc12)S(=O)(=O)N3CCCNCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P14 compound treatment 0.067 0.077639 0.2425 -0.091 -0.076096 -0.2549 0.0 -0.0034497 -0.0123 -0.0143 -0.0407 3104904 BSPBio_001272 C1C[C@H]2CCCCCC[C@H]3CCN4CCC[C@H](CCCCCC[C@H]5CCN(C1)[C@@H]2O5)[C@H]4O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P15 compound treatment 0.176 0.18664 0.5829 0.353 0.3679 1.2326 0.313 0.30955 1.1053 1.6863 0.9607 438 BSPBio_001273 CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P16 compound treatment -0.071 -0.060361 -0.1885 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.4275 -0.7477 1907782 BSPBio_001274 Oc1ccc(/C=C(/C#N)\C(=O)OC\C=C\c2ccccc2)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P17 compound treatment 0.111 0.12164 0.3799 0.056 0.070904 0.2376 -0.067 -0.07045 -0.2515 0.2112 0.4111 656 BSPBio_001275 Oc1c(Br)cc(/C=C/2\C(=O)Nc3ccc(I)cc23)cc1Br 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P18 compound treatment 0.947 0.95764 2.9906 0.833 0.8479 2.8407 0.0 -0.0034497 -0.0123 3.3596 0.8145 3104917 BSPBio_001276 C/C=C/C\C=C\CCC(=O)[C@H]1O[C@H]1C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P19 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4215 0.8206 3650147 BSPBio_001277 CC[C@]1(CC[C@@H](O1)[C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P20 compound treatment 0.067 0.077639 0.2425 -0.2 -0.1851 -0.6201 -0.143 -0.14645 -0.5229 -0.5199 -0.6141 1395 BSPBio_001278 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P21 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 0.6531 0.7818 3173349 BSPBio_001279 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@H](C[C@H]4C)OC)[C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P22 compound treatment -0.6 -0.58936 -1.8405 -0.571 -0.5561 -1.8631 -0.643 -0.64645 -2.3082 -3.4709 -0.9943 1303231 BSPBio_001280 CN(C)CC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P23 mock treatment -0.176 -0.16536 -0.5164 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.5995 -0.8262 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2456 P24 mock treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 -0.267 -0.27045 -0.9657 -1.1119 -0.9337 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A01 mock treatment 0.188 0.19864 0.6203 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.0523 -0.0627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A02 mock treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.3881 0.7799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A03 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 -0.077 -0.08045 -0.2872 0.038 0.0605 451 BSPBio_001921 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A04 compound treatment 0.125 0.13564 0.4236 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.5642 0.798 1441 BSPBio_001922 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A05 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 -0.071 -0.07445 -0.2658 0.1377 0.3089 1326 BSPBio_001923 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A06 compound treatment 0.4 0.41064 1.2824 0.533 0.5479 1.8356 0.286 0.28255 1.0089 2.3827 0.9701 1301 BSPBio_001924 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A07 compound treatment 1.294 1.3046 3.5728 0.929 0.9439 3.1624 1.222 1.2186 3.9335 6.1595 0.9961 3177464 BSPBio_001925 NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(NC(=O)/C(=C\NC(=O)N)/NC1=O)C2CCNC(=N)N2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A08 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.0527 -0.1649 979 BSPBio_001926 S=C1CC=CC=N1O[Zn]On2ccccc2=S 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A09 compound treatment -0.067 -0.056361 -0.176 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1619 0.3232 1327 BSPBio_001927 C[N+](C)(C)CCOC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A10 compound treatment 0.133 0.14364 0.4486 0.267 0.2819 0.9445 0.286 0.28255 1.0089 1.3867 0.9544 1112 BSPBio_001928 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.146 -0.14945 -0.5336 -0.2601 -0.4843 1019 BSPBio_001929 NC(=O)N1c2ccccc2C=Cc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A12 compound treatment -0.071 -0.060361 -0.1885 -0.278 -0.2631 -0.8814 -0.133 -0.13645 -0.4872 -0.899 -0.8774 2038 BSPBio_001930 CCN(CC)C(=S)SSC(=S)N(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A13 compound treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.4682 -0.9688 1336 BSPBio_001931 CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A14 compound treatment 0.067 0.077639 0.2425 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.1143 -0.2857 1378 BSPBio_001932 NCCc1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A15 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 -0.143 -0.14645 -0.5229 0.2363 0.2673 1412 BSPBio_001933 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A16 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 -0.2766 -0.4892 1059 BSPBio_001934 CN(C)CC/C=C\1/c2ccccc2COc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A17 compound treatment 0.313 0.32364 1.0107 0.214 0.2289 0.7669 0.143 0.13955 0.4983 1.314 0.964 1409 BSPBio_001935 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A18 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.5929 0.8428 980 BSPBio_001936 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A19 compound treatment 0.941 0.95164 2.9719 0.786 0.8009 2.6833 0.733 0.72955 2.6049 4.7689 0.9984 3198549 BSPBio_001937 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A20 compound treatment 0.125 0.13564 0.4236 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.837 0.9244 1432 BSPBio_001938 CN(C)CCOC(C)(c1ccccc1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A21 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.071 0.06755 0.2412 0.3091 0.8661 689 BSPBio_001939 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A22 compound treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0574 0.1701 1240 BSPBio_001940 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A23 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.3009 0.866 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 A24 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B01 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1545 0.6556 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B02 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.4564 -0.6515 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B03 compound treatment 0.125 0.13564 0.4236 0.962 0.9769 3.2729 -0.071 -0.07445 -0.2658 1.9807 0.5982 995 BSPBio_001941 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B04 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1000060 BSPBio_001942 COC(=O)C1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B05 compound treatment -0.062 -0.051361 -0.1604 -0.2 -0.1851 -0.6201 0.0 -0.0034497 -0.0123 -0.4577 -0.7145 997 BSPBio_001943 NCc1ccc(cc1)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B06 compound treatment -0.062 -0.051361 -0.1604 -0.133 -0.1181 -0.3957 -0.143 -0.14645 -0.5229 -0.6229 -0.9228 1218 BSPBio_001944 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B07 compound treatment -0.4 -0.38936 -1.2159 -0.143 -0.1281 -0.4292 0.2 0.19655 0.7018 -0.5446 -0.371 1476 BSPBio_001945 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B08 compound treatment 0.071 0.081639 0.2549 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.1148 -0.2776 836 BSPBio_001946 CNC(C)C(O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B09 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 1358 BSPBio_001947 CN(CCCl)CCCl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B10 compound treatment 5.457 5.4676 5.5993 6.737 6.7519 6.2471 3.655 3.6516 5.8331 10.2073 0.999 1447 BSPBio_001948 NC(=O)c1ccccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B11 compound treatment -0.214 -0.20336 -0.6351 1.133 1.1479 3.6156 -0.133 -0.13645 -0.4872 1.4395 0.3887 1035 BSPBio_001949 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B12 compound treatment 0.941 0.95164 2.9719 1.235 1.2499 3.7647 1.765 1.7616 4.6157 6.5543 0.9846 1418 BSPBio_001950 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B13 compound treatment 0.125 0.13564 0.4236 -0.143 -0.1281 -0.4292 0.067 0.06355 0.2269 0.1278 0.1983 1123 BSPBio_001951 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B14 compound treatment 0.313 0.32364 1.0107 0.4 0.4149 1.3901 0.118 0.11455 0.409 1.6222 0.9182 1120 BSPBio_001952 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B15 compound treatment 0.0 0.010639 0.0332 -0.308 -0.2931 -0.982 -0.071 -0.07445 -0.2658 -0.7012 -0.6889 1110 BSPBio_001953 C[C@H]1CC2C3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CCC2[C@@]4(C)CCC(=O)C=C14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B16 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.3226 -0.7337 777 BSPBio_001954 Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B17 compound treatment -0.118 -0.10736 -0.3353 0.267 0.2819 0.9445 0.071 0.06755 0.2412 0.491 0.4763 984 BSPBio_001955 C[C@H]1CC2C3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)C2[C@@]4(C)CCC(=O)C=C14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B18 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.7065 0.9556 750 BSPBio_001956 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B19 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.6781 0.8032 3198429 BSPBio_001957 CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B20 compound treatment 0.733 0.74364 2.3223 0.571 0.5859 1.963 0.333 0.32955 1.1767 3.1534 0.9672 1155 BSPBio_001958 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 1244 BSPBio_001959 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B22 compound treatment 0.793 0.80364 2.5097 1.074 1.0889 3.5232 0.419 0.41555 1.4837 4.3397 0.949 799 BSPBio_001960 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B23 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 -0.0714 -0.2124 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 B24 mock treatment 0.188 0.19864 0.6203 0.278 0.2929 0.9813 0.188 0.18455 0.6589 1.3052 0.9777 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C01 mock treatment -0.04 -0.029361 -0.0917 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.6298 0.7318 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C02 mock treatment -0.15 -0.13936 -0.4352 -0.286 -0.2711 -0.9082 -0.148 -0.15145 -0.5408 -1.0879 -0.9516 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C03 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 3172713 BSPBio_001961 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C04 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 -0.2 -0.20345 -0.7264 0.0155 0.0151 697 BSPBio_001962 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C05 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.1968 0.504 759 BSPBio_001963 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C06 compound treatment -0.059 -0.048361 -0.151 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.1691 -0.3688 1001324 BSPBio_001964 OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C07 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 -0.182 -0.18545 -0.6622 0.534 0.4085 712 BSPBio_001965 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C08 compound treatment 0.188 0.19864 0.6203 0.188 0.2029 0.6798 0.067 0.06355 0.2269 0.8816 0.9301 1000036 BSPBio_001966 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1CC4NCCc5cc(OC)c(OC)cc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C09 compound treatment 0.267 0.27764 0.867 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.9022 0.892 3177463 BSPBio_001967 CC1=C(N2C(SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C10 compound treatment 0.25 0.26064 0.8139 0.25 0.2649 0.8875 0.643 0.63955 2.2835 2.3007 0.8912 2069266 BSPBio_001968 CNC(C)[C@H](O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C11 compound treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.6113 -0.9379 981 BSPBio_001969 CCCCCCCCCCCCCCCC[n+]1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C12 compound treatment -0.25 -0.23936 -0.7475 -0.294 -0.2791 -0.9351 0.25 0.24655 0.8803 -0.4632 -0.3117 3174481 BSPBio_001970 CNC[C@@H](O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C13 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1295 BSPBio_001971 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C14 compound treatment 0.235 0.24564 0.7671 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 0.087 0.0959 1000136 BSPBio_001972 CC12CCC3C(=CCc4cc(O)ccc34)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C15 compound treatment 0.176 0.18664 0.5829 0.13 0.1449 0.4855 -0.059 -0.06245 -0.223 0.4881 0.6173 2550 BSPBio_001973 O[C@@H]([C@@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C16 compound treatment 0.25 0.26064 0.8139 0.467 0.4819 1.6145 0.0 -0.0034497 -0.0123 1.395 0.7715 1400 BSPBio_001974 CC(C)[C@@H](C)/C=C/[C@@H](C)C1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C17 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 -0.067 -0.07045 -0.2515 0.499 0.5992 3059437 BSPBio_001975 OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C18 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.7922 0.8445 3058614 BSPBio_001976 C[C@@H](CO)NC(=O)C1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C19 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 -0.222 -0.22545 -0.805 -0.0459 -0.0472 1360 BSPBio_001977 Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C20 compound treatment -0.235 -0.22436 -0.7007 -0.437 -0.4221 -1.4141 -0.071 -0.07445 -0.2658 -1.3745 -0.8588 1363 BSPBio_001978 CCOC(=O)CCC(=O)O[C@@H]1[C@H](C[C@@H](C)O[C@H]1O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C21 compound treatment 0.667 0.67764 2.1162 0.5 0.5149 1.7251 0.4 0.39655 1.4159 3.0352 0.9869 2554 BSPBio_001979 C[C@H]1[C@H]2CCC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23CN1C)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C22 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.267 0.26355 0.941 0.8345 0.8288 3173471 BSPBio_001980 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C23 mock treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 C24 mock treatment -0.125 -0.11436 -0.3571 -0.235 -0.2201 -0.7374 -0.25 -0.25345 -0.905 -1.1544 -0.9456 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D01 mock treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4118 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D02 mock treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 0.125 0.12155 0.434 0.8644 0.9807 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D03 compound treatment 0.176 0.18664 0.5829 -0.105 -0.090096 -0.3018 0.0 -0.0034497 -0.0123 0.1551 0.2363 1116 BSPBio_001981 S=c1[nH]cnc2nc[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D04 compound treatment 0.0 0.010639 0.0332 0.313 0.3279 1.0986 0.067 0.06355 0.2269 0.7845 0.699 368 BSPBio_001982 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D05 compound treatment 0.706 0.71664 2.238 0.529 0.5439 1.8222 0.067 0.06355 0.2269 2.4752 0.855 1252 BSPBio_001983 CC(C)NCC(O)c1cc(O)cc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D06 compound treatment -0.167 -0.15636 -0.4883 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.6457 -0.7699 1228 BSPBio_001984 CC[Hg]Sc1ccccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D07 compound treatment -0.111 -0.10036 -0.3134 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.2441 -0.491 1094620 BSPBio_001985 CC(C[N+](C)(C)C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D08 compound treatment -0.187 -0.17636 -0.5508 0.133 0.1479 0.4955 0.125 0.12155 0.434 0.2187 0.2547 1223 BSPBio_001986 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D09 compound treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 0.188 0.18455 0.6589 0.6567 0.8858 762 BSPBio_001987 COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D10 compound treatment -0.25 -0.23936 -0.7475 0.063 0.077904 0.261 0.063 0.05955 0.2126 -0.1581 -0.1929 1044 BSPBio_001988 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D11 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0672 0.2381 842 BSPBio_001989 Cn1cc[nH]c1=S 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D12 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.062 -0.06545 -0.2337 -0.0768 -0.1994 1374 BSPBio_001990 Oc1c(Br)cc(Br)c2cccnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D13 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 -0.3368 -0.5118 1062 BSPBio_001991 COc1ccccc1OCC(O)COC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D14 compound treatment -0.125 -0.11436 -0.3571 -0.059 -0.044096 -0.1477 -0.176 -0.17945 -0.6407 -0.6614 -0.8839 1096 BSPBio_001992 C[N+](C)(C)CC(O)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D15 compound treatment 0.45 0.46064 1.4385 0.227 0.2419 0.8105 0.167 0.16355 0.584 1.6356 0.9339 1000064 BSPBio_001993 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D16 compound treatment 0.063 0.073639 0.23 -0.111 -0.096096 -0.3219 -0.067 -0.07045 -0.2515 -0.1983 -0.423 1056 BSPBio_001994 Nc1nc2nc[nH]c2c(=S)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D17 compound treatment -0.125 -0.11436 -0.3571 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.3218 -0.797 3058468 BSPBio_001995 COc1ccc(OC)c(c1)C(O)C(C)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D18 compound treatment 0.882 0.89264 2.7876 0.263 0.2779 0.9311 0.118 0.11455 0.409 2.3831 0.8031 BSPBio_001996 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D19 compound treatment -0.118 -0.10736 -0.3353 0.167 0.1819 0.6094 0.063 0.05955 0.2126 0.281 0.3864 1362 BSPBio_001997 COc1c2occc2cc3ccc(=O)oc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D20 compound treatment -0.937 -0.92636 -2.8929 -0.6 -0.5851 -1.9602 -0.067 -0.07045 -0.2515 -2.9472 -0.8412 1106 BSPBio_001998 CCC(=O)c1c(O)cc(O)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.2986 0.6815 1009 BSPBio_001999 C[N+]1(C)C2CC(CC1C3OC32)OC(=O)[C@@H](CO)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D22 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1922 0.4158 1000109 BSPBio_002000 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D23 mock treatment -0.062 -0.051361 -0.1604 -0.125 -0.1101 -0.3689 0.125 0.12155 0.434 -0.055 -0.0929 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 D24 mock treatment -0.118 -0.10736 -0.3353 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 -0.0176 -0.0297 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E01 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E02 mock treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.4837 -0.8848 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E03 compound treatment 0.467 0.47764 1.4916 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 1.2698 0.7666 1000114 BSPBio_002001 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E04 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 1224 BSPBio_002002 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1OC(=O)CCC5CCCC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E05 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.1967 0.3527 1282 BSPBio_002003 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E06 compound treatment -0.067 -0.056361 -0.176 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.6513 -0.9318 1468 BSPBio_002004 CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E07 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.063 0.05955 0.2126 0.7863 0.9333 3057880 BSPBio_002005 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E08 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.5644 0.9648 1216 BSPBio_002006 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2C[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E09 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.7128 0.977 1396 BSPBio_002007 Cc1cc(O)cc(C)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E10 compound treatment 0.067 0.077639 0.2425 0.267 0.2819 0.9445 0.214 0.21055 0.7518 1.1193 0.9091 3058535 BSPBio_002008 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E11 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 0.222 0.21855 0.7803 0.8404 0.9062 2069230 BSPBio_002009 CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E12 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 1485 BSPBio_002010 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E13 compound treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 -0.071 -0.07445 -0.2658 -0.3752 -0.9856 436 BSPBio_002011 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E14 compound treatment 0.375 0.38564 1.2043 0.2 0.2149 0.72 0.0 -0.0034497 -0.0123 1.1039 0.7867 1176 BSPBio_002012 CC[C@@H](CO)NCCN[C@@H](CC)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E15 compound treatment 0.533 0.54364 1.6977 0.357 0.3719 1.246 0.143 0.13955 0.4983 1.9872 0.9183 1132 BSPBio_002013 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E16 compound treatment 0.2 0.21064 0.6578 0.154 0.1689 0.5659 0.077 0.07355 0.2626 0.8581 0.9465 1139 BSPBio_002014 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@]1(O)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E17 compound treatment -0.067 -0.056361 -0.176 -0.16 -0.1451 -0.4861 -0.174 -0.17745 -0.6336 -0.7481 -0.9148 901 BSPBio_002015 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E18 compound treatment -0.116 -0.10536 -0.329 0.429 0.4439 1.4872 0.357 0.35355 1.2624 1.3975 0.7064 803 BSPBio_002016 CCc1cc(ccn1)C(=S)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E19 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.524 0.8611 1332 BSPBio_002017 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E20 compound treatment 0.467 0.47764 1.4916 0.692 0.7069 2.3683 0.357 0.35355 1.2624 2.9574 0.9632 727 BSPBio_002018 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E21 compound treatment -0.2 -0.18936 -0.5914 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.577 -0.8108 1480 BSPBio_002019 Clc1ccc2oc(=O)[nH]c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E22 compound treatment 0.2 0.21064 0.6578 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.9722 0.9385 3177451 BSPBio_002020 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E23 mock treatment -0.187 -0.17636 -0.5508 0.294 0.3089 1.0349 0.067 0.06355 0.2269 0.4105 0.3438 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 E24 mock treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0476 0.1674 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F01 mock treatment -0.187 -0.17636 -0.5508 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 -0.1594 -0.2145 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F02 mock treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.0737 0.1418 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F03 compound treatment 0.063 0.073639 0.23 -0.222 -0.2071 -0.6938 -0.133 -0.13645 -0.4872 -0.5491 -0.6251 800 BSPBio_002021 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F04 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.3246 0.8611 972 BSPBio_002022 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C\CCN4CCN(C)CC4)/c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F05 compound treatment 0.188 0.19864 0.6203 0.4 0.4149 1.3901 0.067 0.06355 0.2269 1.2917 0.8393 991 BSPBio_002023 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F06 compound treatment -0.062 -0.051361 -0.1604 -0.182 -0.1671 -0.5598 -0.13 -0.13345 -0.4765 -0.6909 -0.9182 1444 BSPBio_002024 C1CN=C(N1)C2CCCc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F07 compound treatment -0.214 -0.20336 -0.6351 0.067 0.081904 0.2744 0.071 0.06755 0.2412 -0.069 -0.0942 1234 BSPBio_002025 C[C@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]4(C)C=CC(=O)C=C14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F08 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.0 -0.0034497 -0.0123 0.5245 0.5905 1000116 BSPBio_002026 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F09 compound treatment 0.063 0.073639 0.23 -0.187 -0.1721 -0.5766 0.143 0.13955 0.4983 0.0876 0.11 734 BSPBio_002027 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F10 compound treatment 2.0 2.0106 4.2637 1.706 1.7209 4.3189 1.444 1.4406 4.2457 7.4064 1.0 1256 BSPBio_002028 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F11 compound treatment 0.0 0.010639 0.0332 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -0.4427 -0.5615 3173081 BSPBio_002029 COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F12 compound treatment 0.125 0.13564 0.4236 0.111 0.1259 0.4218 0.375 0.37155 1.3266 1.254 0.8618 731 BSPBio_002030 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F13 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.2033 0.4131 683 BSPBio_002031 Cc1ncc([N+](=O)[O-])n1CCO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F14 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.4 0.39655 1.4159 0.7359 0.5157 816 BSPBio_002032 Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F15 compound treatment -0.125 -0.11436 -0.3571 0.05 0.064904 0.2174 -0.056 -0.05945 -0.2123 -0.2032 -0.4333 814 BSPBio_002033 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F16 compound treatment -0.062 -0.051361 -0.1604 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.3327 0.5797 2060475 BSPBio_002034 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F17 compound treatment 0.267 0.27764 0.867 -0.026 -0.011096 -0.0372 0.143 0.13955 0.4983 0.7668 0.7663 1077 BSPBio_002035 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F18 compound treatment 2.194 2.2046 4.4047 2.273 2.2879 4.7914 0.785 0.78155 2.7906 6.9205 0.9773 3177389 BSPBio_002036 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](N)C[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F19 compound treatment 0.4 0.41064 1.2824 0.286 0.3009 1.0081 0.214 0.21055 0.7518 1.7565 0.9779 82 BSPBio_002037 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F20 compound treatment 0.071 0.081639 0.2549 -0.158 -0.1431 -0.4794 0.071 0.06755 0.2412 0.0097 0.0163 1533 BSPBio_002038 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F21 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.267 0.26355 0.941 0.7121 0.7318 1000139 BSPBio_002039 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F22 compound treatment 0.688 0.69864 2.1818 0.6 0.6149 2.0601 0.333 0.32955 1.1767 3.1284 0.9706 753 BSPBio_002040 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F23 mock treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.4742 -0.5981 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 F24 mock treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.6381 0.9741 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G01 mock treatment 0.563 0.57364 1.7914 0.313 0.3279 1.0986 0.2 0.19655 0.7018 2.0737 0.936 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G02 mock treatment 0.235 0.24564 0.7671 -0.187 -0.1721 -0.5766 0.063 0.05955 0.2126 0.2328 0.2368 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G03 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 -0.133 -0.13645 -0.4872 0.2339 0.2932 1309 BSPBio_002041 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G04 compound treatment 0.438 0.44864 1.4011 -0.154 -0.1391 -0.466 0.143 0.13955 0.4983 0.8275 0.531 945 BSPBio_002042 C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G05 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.693 0.8305 956 BSPBio_002043 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G06 compound treatment 0.176 0.18664 0.5829 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 0.3682 0.5751 3177453 BSPBio_002044 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G07 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.111 -0.11445 -0.4086 -0.2997 -0.6783 927 BSPBio_002045 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G08 compound treatment 0.063 0.073639 0.23 0.313 0.3279 1.0986 0.0 -0.0034497 -0.0123 0.7599 0.677 694 BSPBio_002046 C[C@H]1CC2C3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)C4(C)C=CC(=O)C=C14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G09 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.5751 0.7673 1303 BSPBio_002047 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G10 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4359 0.8308 720 BSPBio_002048 Fc1c[nH]c(=O)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G11 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.0494 0.1715 1090 BSPBio_002049 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G12 compound treatment 0.313 0.32364 1.0107 -0.235 -0.2201 -0.7374 0.278 0.27455 0.9803 0.7238 0.4554 1000135 BSPBio_002050 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G13 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.133 0.12955 0.4626 0.5917 0.841 877 BSPBio_002051 CC(C)(Oc1ccc(Cl)cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G14 compound treatment 0.765 0.77564 2.4222 0.063 0.077904 0.261 0.067 0.06355 0.2269 1.6802 0.6867 3043753 BSPBio_002052 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G15 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.9039 0.8402 1088 BSPBio_002053 CCN(CC)CCOc1ccc(cc1)/C(=C(\Cl)/c2ccccc2)/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G16 compound treatment 0.063 0.073639 0.23 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4118 0.7535 1188 BSPBio_002054 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G17 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.518 0.782 448 BSPBio_002055 Clc1cccc(Cl)c1N=C2NCCN2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G18 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 -0.3033 -0.6609 742 BSPBio_002056 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)C2[C@H](O)C[C@H]4/C(=C(/CCC=C(C)C)\C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G19 compound treatment 0.188 0.19864 0.6203 0.125 0.1399 0.4687 -0.167 -0.17045 -0.6086 0.2774 0.2809 1272 BSPBio_002057 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G20 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2172 -0.6909 1257 BSPBio_002058 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G21 compound treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 0.133 0.12955 0.4626 0.0742 0.0953 1337 BSPBio_002059 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G22 compound treatment 0.133 0.14364 0.4486 0.267 0.2819 0.9445 0.133 0.12955 0.4626 1.0713 0.937 796 BSPBio_002060 Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G23 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.1908 -0.8468 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 G24 mock treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 -0.235 -0.23845 -0.8514 -0.7836 -0.8401 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H01 mock treatment 0.133 0.14364 0.4486 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.2443 -0.3032 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H02 mock treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.063 0.05955 0.2126 0.5344 0.7495 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H03 compound treatment 0.077 0.087639 0.2737 0.423 0.4379 1.4671 0.167 0.16355 0.584 1.3422 0.8375 1000108 BSPBio_002061 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H04 compound treatment -0.062 -0.051361 -0.1604 -0.167 -0.1521 -0.5096 -0.133 -0.13645 -0.4872 -0.6681 -0.924 1552436 BSPBio_002062 COc1ccc(cc1)c2cc(=O)c3cc(OC)ccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H05 compound treatment 0.412 0.42264 1.3199 0.059 0.073904 0.2476 0.647 0.64355 2.2978 2.2316 0.8385 3173600 BSPBio_002063 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H06 compound treatment -0.111 -0.10036 -0.3134 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.3561 0.3806 1011559 BSPBio_002064 Cc1cc(=O)oc2cc(O)c(O)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H07 compound treatment -0.059 -0.048361 -0.151 -0.158 -0.1431 -0.4794 0.118 0.11455 0.409 -0.1278 -0.1973 1083 BSPBio_002065 C(C1=NCCN1)c2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H08 compound treatment 0.125 0.13564 0.4236 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.4789 0.5972 743 BSPBio_002066 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H09 compound treatment 0.125 0.13564 0.4236 0.25 0.2649 0.8875 -0.067 -0.07045 -0.2515 0.6117 0.6026 890 BSPBio_002067 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H10 compound treatment -0.118 -0.10736 -0.3353 0.25 0.2649 0.8875 -0.125 -0.12845 -0.4586 0.054 0.0513 965 BSPBio_002068 C(C1=NCCN1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H11 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.5774 -0.7698 1300 BSPBio_002069 OC(=O)c1cccnc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H12 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 0.5 0.49655 1.773 1.5325 0.8081 679 BSPBio_002070 CC(=O)Nc1cc(ccc1O)[As](=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H13 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 110 BSPBio_002071 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H14 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.133 0.12955 0.4626 0.0892 0.1744 1030891 BSPBio_002072 Cc1cc(=O)oc2c(O)c(O)ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H15 compound treatment 0.333 0.34364 1.0731 0.333 0.3479 1.1656 0.313 0.30955 1.1053 1.9307 0.9994 3173466 BSPBio_002073 [O-][N+](=O)c1ccc(/C=N/N2CC(=O)NC2=O)o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H16 compound treatment 0.0 0.010639 0.0332 -0.278 -0.2631 -0.8814 -0.267 -0.27045 -0.9657 -1.0472 -0.8007 1499608 BSPBio_002074 COc1ccc2c(=O)cc(oc2c1)c3ccccc3OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H17 compound treatment -0.059 -0.048361 -0.151 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.1785 0.4964 3172716 BSPBio_002075 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H18 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 -0.6619 -0.7739 892 BSPBio_002076 C[n+]1c2cc(N)ccc2cc3ccc(N)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H19 compound treatment -0.167 -0.15636 -0.4883 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.0628 0.0804 1406 BSPBio_002077 NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H20 compound treatment -0.059 -0.048361 -0.151 0.111 0.1259 0.4218 0.125 0.12155 0.434 0.4069 0.6523 198 BSPBio_002078 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H21 compound treatment -0.235 -0.22436 -0.7007 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.2609 -0.349 879 BSPBio_002079 NC[C@H](O)c1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H22 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 1064 BSPBio_002080 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 H24 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I01 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.0972 -0.3759 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I02 mock treatment 0.056 0.066639 0.2081 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.3831 -0.5467 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I03 compound treatment 0.133 0.14364 0.4486 0.077 0.091904 0.3079 -0.077 -0.08045 -0.2872 0.2709 0.4403 820 BSPBio_002081 Oc1ccc(Cl)c2cccnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I04 compound treatment 0.125 0.13564 0.4236 0.286 0.3009 1.0081 0.286 0.28255 1.0089 1.4091 0.9471 3172720 BSPBio_002082 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I05 compound treatment 0.333 0.34364 1.0731 0.5 0.5149 1.7251 0.1 0.09655 0.3447 1.8146 0.8806 1352 BSPBio_002083 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I06 compound treatment 0.594 0.60464 1.8882 10.4 10.415 6.6653 11.875 11.872 7.2113 9.1018 0.9102 704 BSPBio_002084 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I07 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 0.9547 0.7931 1111 BSPBio_002085 CCC(C)C1NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC1=O)C(C)CC)C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)C(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I08 compound treatment -0.133 -0.12236 -0.3821 -0.077 -0.062096 -0.208 0.071 0.06755 0.2412 -0.2015 -0.405 906 BSPBio_002086 N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I09 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.214 0.21055 0.7518 0.1367 0.1614 682 BSPBio_002087 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I10 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.8171 0.8161 896 BSPBio_002088 COc1ccccc1OCC(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I11 compound treatment 0.067 0.077639 0.2425 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1454 0.3335 2060358 BSPBio_002089 C[C@@H]1CCC2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@]31CC[C@@](CO)(CCO)O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I12 compound treatment -0.133 -0.12236 -0.3821 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.7013 -0.9892 3044526 BSPBio_002090 NC(=N)N/N=C\c1c(Cl)cccc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I13 compound treatment 0.133 0.14364 0.4486 -0.077 -0.062096 -0.208 0.214 0.21055 0.7518 0.5729 0.6367 964 BSPBio_002091 CN(C)N=Nc1[nH]cnc1C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I14 compound treatment 0.2 0.21064 0.6578 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.6297 0.7927 3055 BSPBio_002092 NC(=N)NCCN1CCCCCCC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I15 compound treatment 0.2 0.21064 0.6578 0.154 0.1689 0.5659 0.214 0.21055 0.7518 1.1405 0.9934 1446 BSPBio_002093 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I16 compound treatment 1.0 1.0106 3.1561 0.5 0.5149 1.7251 0.643 0.63955 2.2835 4.1366 0.9709 1290 BSPBio_002094 OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I17 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 1000807 BSPBio_002095 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I18 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.2 0.19655 0.7018 1.0654 0.9765 1261 BSPBio_002096 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I19 compound treatment 0.133 0.14364 0.4486 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.9894 0.9713 1221 BSPBio_002097 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I20 compound treatment 0.533 0.54364 1.6977 0.5 0.5149 1.7251 0.357 0.35355 1.2624 2.705 0.9909 3173079 BSPBio_002098 CC1(C)N[C@@H](C(=O)N1C2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I21 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.6 0.59655 2.13 1.6167 0.7286 894 BSPBio_002099 ClCCN(CCCl)P1(=O)NCCCO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I22 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.2 0.19655 0.7018 1.0719 0.9305 1238 BSPBio_002100 Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I23 mock treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 -0.067 -0.07045 -0.2515 -0.5494 -0.891 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 I24 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1989 -0.5159 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J01 mock treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.3451 -0.6696 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J02 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 -0.062 -0.06545 -0.2337 -0.3442 -0.747 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J03 compound treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -0.5545 -0.6897 1169 BSPBio_002101 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J04 compound treatment 0.313 0.32364 1.0107 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 0.348 0.3206 2060323 BSPBio_002102 COc1ccccc1c2cc(=O)c3c(OC)cccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J05 compound treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.133 0.12955 0.4626 0.9306 0.9928 1000107 BSPBio_002103 CC(=O)O[C@]1(CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J06 compound treatment 0.25 0.26064 0.8139 0.444 0.4589 1.5375 0.0 -0.0034497 -0.0123 1.3505 0.7763 1184 BSPBio_002104 Nc1ncnc2n(cnc12)C3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J07 compound treatment 0.077 0.087639 0.2737 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.3261 0.8856 1115 BSPBio_002105 C[C@@]12CCC3C(CCC4=C3CCC(=O)C4)C2CC[C@@]1(O)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J08 compound treatment 0.0 0.010639 0.0332 -0.053 -0.038096 -0.1276 0.071 0.06755 0.2412 0.0847 0.3083 865 BSPBio_002106 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J09 compound treatment 0.467 0.47764 1.4916 0.4 0.4149 1.3901 0.4 0.39655 1.4159 2.4812 0.9995 747 BSPBio_002107 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J10 compound treatment 0.267 0.27764 0.867 0.429 0.4439 1.4872 0.6 0.59655 2.13 2.589 0.9453 1081 BSPBio_002108 Cc1c(N)c(=O)n(c2ccccc2)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J11 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.337 -0.7323 1219 BSPBio_002109 CC[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J12 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.188 0.18455 0.6589 0.2137 0.2912 830 BSPBio_002110 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J13 compound treatment -0.75 -0.73936 -2.3089 -0.667 -0.6521 -2.1847 -0.067 -0.07045 -0.2515 -2.7396 -0.8592 809 BSPBio_002111 CNCCC=C1c2ccccc2CCc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J14 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.0551 -0.181 763 BSPBio_002112 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J15 compound treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.0245 0.0436 3177388 BSPBio_002113 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J16 compound treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.133 0.12955 0.4626 -0.0221 -0.0306 1046 BSPBio_002114 CC1C2C(CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@]23C)OC61CCC(C)CO6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J17 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 -0.133 -0.13645 -0.4872 -0.2077 -0.3532 905 BSPBio_002115 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J18 compound treatment 1.5 1.5106 3.8108 1.467 1.4819 4.0617 0.6 0.59655 2.13 5.775 0.9685 1284 BSPBio_002116 OC(=O)CN(CC(=O)O)Cc1cc2c(c3ccccc3C(=O)O)c4cc(CN(CC(=O)O)CC(=O)O)c(=O)cc4oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J19 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 -0.231 -0.23445 -0.8371 -0.1374 -0.1359 770 BSPBio_002117 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J20 compound treatment 0.933 0.94364 2.9469 1.524 1.5389 4.127 0.571 0.56755 2.0265 5.2541 0.9621 1028 BSPBio_002118 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J21 compound treatment 0.333 0.34364 1.0731 0.143 0.1579 0.529 0.357 0.35355 1.2624 1.6538 0.9509 3173595 BSPBio_002119 C[C@H]1OC(OC/2CC3O[C@@](O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)C(C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)[C@@H](O)[C@@H](N)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J22 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.045 0.04155 0.1484 0.4683 0.9053 686 BSPBio_002120 C(Nc1ncnc2[nH]cnc12)c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J23 mock treatment -0.267 -0.25636 -0.8006 0.0 0.014904 0.0499 -0.2 -0.20345 -0.7264 -0.8528 -0.788 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 J24 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.6538 0.833 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K01 mock treatment 0.0 0.010639 0.0332 -0.214 -0.1991 -0.667 0.143 0.13955 0.4983 -0.0783 -0.0939 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K02 mock treatment 0.059 0.069639 0.2175 -0.125 -0.1101 -0.3689 -0.125 -0.12845 -0.4586 -0.3522 -0.5613 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K03 compound treatment 0.824 0.83464 2.6065 0.353 0.3679 1.2326 0.125 0.12155 0.434 2.4671 0.8461 760 BSPBio_002121 N[C@@H]1CONC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K04 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.339 -0.7572 756 BSPBio_002122 CCCCCCc1ccc(O)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K05 compound treatment -0.118 -0.10736 -0.3353 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 -0.0577 -0.1385 859 BSPBio_002123 CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K06 compound treatment -0.1 -0.089361 -0.2791 0.684 0.6989 2.3415 0.611 0.60755 2.1693 2.4432 0.7625 465 BSPBio_002124 NCCc1c[nH]cn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K07 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.063 0.05955 0.2126 -0.0546 -0.1304 1006 BSPBio_002125 Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K08 compound treatment 0.0 0.010639 0.0332 0.188 0.2029 0.6798 0.077 0.07355 0.2626 0.5633 0.7721 700 BSPBio_002126 CN1C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K09 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.267 0.26355 0.941 0.8331 0.7921 1058 BSPBio_002127 C[C@@]12CCC3C(CCC4=Cc5oncc5C[C@]34C)C2CC[C@@]1(O)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K10 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5549 0.8586 789 BSPBio_002128 C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K11 compound treatment -0.214 -0.20336 -0.6351 -0.267 -0.2521 -0.8446 -0.467 -0.47045 -1.6798 -1.8241 -0.9192 1186 BSPBio_002129 Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K12 compound treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.9776 0.9544 776 BSPBio_002130 NNc1nncc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K13 compound treatment -0.059 -0.048361 -0.151 -0.133 -0.1181 -0.3957 -0.176 -0.17945 -0.6407 -0.6856 -0.8926 745 BSPBio_002131 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K14 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 931 BSPBio_002132 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K15 compound treatment 0.647 0.65764 2.0537 0.647 0.6619 2.2176 0.313 0.30955 1.1053 3.1042 0.9646 1104 BSPBio_002133 C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K16 compound treatment 0.688 0.69864 2.1818 0.467 0.4819 1.6145 0.063 0.05955 0.2126 2.3146 0.8502 848 BSPBio_002134 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K17 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.5569 0.8445 1451 BSPBio_002135 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K18 compound treatment 0.211 0.22164 0.6922 0.105 0.1199 0.4017 0.118 0.11455 0.409 0.8677 0.9654 1136 BSPBio_002136 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K19 compound treatment -0.412 -0.40136 -1.2534 -0.375 -0.3601 -1.2064 -0.4 -0.40345 -1.4405 -2.2519 -0.997 844 BSPBio_002137 CNCCCN1c2ccccc2CCc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K20 compound treatment 0.063 0.073639 0.23 0.188 0.2029 0.6798 0.4 0.39655 1.4159 1.3427 0.8459 881 BSPBio_002138 CC12C[C@H](O)C3C(CCC4=CC(=O)CCC34C)C2CC[C@]1(O)C(=O)COP(=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K21 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.6375 0.8403 3172851 BSPBio_002139 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K22 compound treatment 0.133 0.14364 0.4486 0.188 0.2029 0.6798 0.188 0.18455 0.6589 1.0319 0.985 1131 BSPBio_002140 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K23 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.5765 -0.9337 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 K24 mock treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.25 0.24655 0.8803 0.9973 0.9362 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L01 mock treatment -0.125 -0.11436 -0.3571 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.5462 -0.8052 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L02 mock treatment 0.188 0.19864 0.6203 -0.056 -0.041096 -0.1377 -0.2 -0.20345 -0.7264 -0.1407 -0.1458 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L03 compound treatment 0.526 0.53664 1.6759 0.474 0.4889 1.638 0.294 0.29055 1.0374 2.5122 0.9803 1443 BSPBio_002141 CN(C)CCOC(c1ccccc1)c2ccccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L04 compound treatment -0.187 -0.17636 -0.5508 -0.118 -0.1031 -0.3454 -0.2 -0.20345 -0.7264 -0.9368 -0.961 1000219 BSPBio_002142 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L05 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.5348 0.7688 3173215 BSPBio_002143 Cc1onc(c1C(=O)NC2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L06 compound treatment -0.118 -0.10736 -0.3353 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.2567 -0.5022 2060466 BSPBio_002144 OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L07 compound treatment -0.176 -0.16536 -0.5164 0.053 0.067904 0.2275 0.125 0.12155 0.434 0.0838 0.1177 1181 BSPBio_002145 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L08 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.3678 0.7791 2935 BSPBio_002146 CC(=O)NCc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L09 compound treatment 0.625 0.63564 1.985 0.563 0.5779 1.9361 0.176 0.17255 0.6161 2.6196 0.9222 1356 BSPBio_002147 Oc1cccc2cccnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L10 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.063 0.05955 0.2126 -0.1745 -0.3926 3077178 BSPBio_002148 CC1CCC2(C)C(CCC=C2C)C1(C)CC/C(=C/Cn3c[n+](C)c4c(N)ncnc34)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L11 compound treatment 0.133 0.14364 0.4486 -0.25 -0.2351 -0.7876 0.0 -0.0034497 -0.0123 -0.2029 -0.2238 943 BSPBio_002149 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L12 compound treatment 0.133 0.14364 0.4486 -0.25 -0.2351 -0.7876 0.059 0.05555 0.1983 -0.0812 -0.0876 1009258 BSPBio_002150 O=C1NC(=O)C(=O)C(=O)N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 876 BSPBio_002151 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L14 compound treatment 0.063 0.073639 0.23 0.118 0.1329 0.4453 -0.062 -0.06545 -0.2337 0.2549 0.461 1013195 BSPBio_002152 Nc1ncnc2[nH]cnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L15 compound treatment 0.294 0.30464 0.9514 0.111 0.1259 0.4218 0.188 0.18455 0.6589 1.1732 0.9525 959 BSPBio_002153 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L16 compound treatment 0.188 0.19864 0.6203 0.176 0.1909 0.6396 0.214 0.21055 0.7518 1.1615 0.9963 1009556 BSPBio_002154 Nc1c2ccccc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L17 compound treatment 0.059 0.069639 0.2175 0.056 0.070904 0.2376 0.063 0.05955 0.2126 0.3855 0.9988 838 BSPBio_002155 COc1ccc(C(=O)c2ccccc2)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L18 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.25 0.24655 0.8803 0.6626 0.7297 909 BSPBio_002156 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L19 compound treatment -0.059 -0.048361 -0.151 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.168 -0.848 950 BSPBio_002157 Oc1ccc(Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L20 compound treatment -0.235 -0.22436 -0.7007 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.8511 -0.9303 1000253 BSPBio_002158 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](N)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L21 compound treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.0 -0.0034497 -0.0123 0.4945 0.8045 719 BSPBio_002159 CN(CC#C)Cc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L22 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.067 0.06355 0.2269 0.6462 0.9626 1101 BSPBio_002160 CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@@]2(O1)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L23 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.4466 -0.9405 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 L24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M01 mock treatment 0.0 0.010639 0.0332 -0.094 -0.079096 -0.265 0.0 -0.0034497 -0.0123 -0.1409 -0.5271 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M02 mock treatment 0.214 0.22464 0.7015 -0.056 -0.041096 -0.1377 -0.071 -0.07445 -0.2658 0.1721 0.2256 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M03 compound treatment -0.208 -0.19736 -0.6163 0.048 0.062904 0.2107 -0.12 -0.12345 -0.4408 -0.4887 -0.6213 1334 BSPBio_002161 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M04 compound treatment 0.667 0.67764 2.1162 0.5 0.5149 1.7251 0.357 0.35355 1.2624 2.9466 0.9796 702 BSPBio_002162 CCCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M05 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.3388 0.5975 1018 BSPBio_002163 COc1ccc2C[C@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M06 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.3239 0.5723 430 BSPBio_002164 NC(=O)NO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M07 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5573 0.8034 1024 BSPBio_002165 c1ccc2c(c1)sc3ccccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M08 compound treatment 0.467 0.47764 1.4916 0.308 0.3229 1.0818 0.071 0.06755 0.2412 1.625 0.8745 3174102 BSPBio_002166 OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M09 compound treatment 0.25 0.26064 0.8139 0.071 0.085904 0.2878 0.467 0.46355 1.6551 1.5917 0.8526 969 BSPBio_002167 CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M10 compound treatment 0.467 0.47764 1.4916 0.313 0.3279 1.0986 0.286 0.28255 1.0089 2.0779 0.9851 1124 BSPBio_002168 CN1C2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M11 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.0582 0.1997 915 BSPBio_002169 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M12 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 1000138 BSPBio_002170 CC(C)Cc1ccc(cc1)C(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M13 compound treatment 0.067 0.077639 0.2425 -0.077 -0.062096 -0.208 0.143 0.13955 0.4983 0.3075 0.5196 1265 BSPBio_002171 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M14 compound treatment 0.2 0.21064 0.6578 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 -0.0531 -0.0537 1174 BSPBio_002172 CN(C)CCCN1c2ccccc2CCc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M15 compound treatment 2.08 2.0906 4.3238 0.943 0.9579 3.2093 1.519 1.5156 4.3398 6.8548 0.9912 1481 BSPBio_002173 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M16 compound treatment -0.062 -0.051361 -0.1604 -0.214 -0.1991 -0.667 0.071 0.06755 0.2412 -0.3385 -0.4654 1127 BSPBio_002174 CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M17 compound treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.6101 0.767 819 BSPBio_002175 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M18 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.4363 0.799 2797 BSPBio_002176 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M19 compound treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 0.071 0.06755 0.2412 0.6059 0.9164 1370 BSPBio_002177 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M20 compound treatment -0.214 -0.20336 -0.6351 0.077 0.091904 0.3079 0.2 0.19655 0.7018 0.2163 0.2173 1029 BSPBio_002178 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M21 compound treatment 0.0 0.010639 0.0332 0.286 0.3009 1.0081 0.571 0.56755 2.0265 1.7712 0.7825 1164 BSPBio_002179 CCN(CC)C(=O)N1CCN(C)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M22 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1382 0.322 778 BSPBio_002180 Oc1c(I)cc(I)c2cccnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M23 mock treatment 0.2 0.21064 0.6578 0.471 0.4859 1.6279 0.0 -0.0034497 -0.0123 1.3126 0.7475 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 M24 mock treatment 0.0 0.010639 0.0332 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 0.0169 0.0477 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N01 mock treatment -0.187 -0.17636 -0.5508 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.2963 -0.5356 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N02 mock treatment 0.133 0.14364 0.4486 0.235 0.2499 0.8373 0.0 -0.0034497 -0.0123 0.7353 0.774 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N03 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.3036 -0.5241 952 BSPBio_002181 CC(C)(S)[C@@H](N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N04 compound treatment 0.063 0.073639 0.23 -0.2 -0.1851 -0.6201 -0.048 -0.05145 -0.1837 -0.3313 -0.4827 3172726 BSPBio_002182 C[C@]12C3CCC(O3)[C@]2(C)C(=O)OC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N05 compound treatment -0.059 -0.048361 -0.151 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.1846 -0.3843 954 BSPBio_002183 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N06 compound treatment -0.176 -0.16536 -0.5164 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.1189 0.1584 3172727 BSPBio_002184 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N07 compound treatment 0.133 0.14364 0.4486 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.2799 0.475 1377 BSPBio_002185 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N08 compound treatment 0.333 0.34364 1.0731 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.856 0.7423 3055310 BSPBio_002186 COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N09 compound treatment -0.4 -0.38936 -1.2159 -0.429 -0.4141 -1.3873 -0.429 -0.43245 -1.5441 -2.3945 -0.9953 1404 BSPBio_002187 Nc1ccc(N=Nc2ccccc2)c(N)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N10 compound treatment 3.15 3.1606 4.9245 4.05 4.0649 5.6396 1.923 1.9196 4.7706 8.8535 0.9973 2060339 BSPBio_002188 COc1cc2N3C4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCOC5CC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N11 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.1951 0.3984 976 BSPBio_002189 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N12 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.2995 -0.5538 1113269 BSPBio_002190 CN1Cc2c3OCOc3ccc2C4C(O)Cc5cc6OCOc6cc5C41 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N13 compound treatment 0.188 0.19864 0.6203 0.267 0.2819 0.9445 0.267 0.26355 0.941 1.4467 0.9838 992 BSPBio_002191 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N14 compound treatment 0.125 0.13564 0.4236 0.063 0.077904 0.261 0.2 0.19655 0.7018 0.8004 0.9304 1064620 BSPBio_002192 COC1=CC23CCCN3CCc4cc5OCOc5cc4C2C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N15 compound treatment -0.187 -0.17636 -0.5508 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.7102 -0.8209 1428 BSPBio_002193 CC(C)NCC(O)COc1cccc2[nH]ccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N16 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 -0.143 -0.14645 -0.5229 -0.7559 -0.9881 2060472 BSPBio_002194 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@@]1(O)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N17 compound treatment 0.25 0.26064 0.8139 0.286 0.3009 1.0081 0.133 0.12955 0.4626 1.319 0.9588 3173725 BSPBio_002195 CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N18 compound treatment 0.063 0.073639 0.23 0.294 0.3089 1.0349 0.133 0.12955 0.4626 0.9973 0.8622 2060324 BSPBio_002196 CC12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N19 compound treatment 0.529 0.53964 1.6852 0.412 0.4269 1.4303 0.471 0.46755 1.6694 2.7626 0.9973 1333 BSPBio_002197 CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N20 compound treatment -0.4 -0.38936 -1.2159 -0.579 -0.5641 -1.8899 -0.143 -0.14645 -0.5229 -2.095 -0.908 3173360 BSPBio_002198 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N21 compound treatment 0.067 0.077639 0.2425 0.2 0.2149 0.72 0.214 0.21055 0.7518 0.9897 0.926 1000106 BSPBio_002199 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N22 compound treatment 1.722 1.7326 4.0305 2.2 2.2149 4.739 1.176 1.1726 3.8615 7.2925 0.9959 710 BSPBio_002200 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CCCC(N)C(=O)O)C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 N24 mock treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.063 0.05955 0.2126 -0.1697 -0.292 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O01 mock treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 -0.133 -0.13645 -0.4872 -0.2338 -0.4185 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O02 mock treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 -0.067 -0.07045 -0.2515 0.2896 0.3794 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O03 compound treatment 0.063 0.073639 0.23 -0.353 -0.3381 -1.1327 -0.133 -0.13645 -0.4872 -0.8025 -0.6398 1138 BSPBio_002201 CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O04 compound treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 0.0332 0.126 3045140 BSPBio_002202 CC(C)[N+]1(C)C2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O05 compound treatment -0.333 -0.32236 -1.0067 -0.437 -0.4221 -1.4141 -0.187 -0.19045 -0.68 -1.7903 -0.9603 1518 BSPBio_002203 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O06 compound treatment -0.053 -0.042361 -0.1323 0.105 0.1199 0.4017 -0.037 -0.04045 -0.1444 0.0722 0.1615 735 BSPBio_002204 NNC(=O)c1ccncc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O07 compound treatment 0.059 0.069639 0.2175 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.0274 0.1017 707 BSPBio_002205 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](CCC6C5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O08 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.6786 0.8263 888 BSPBio_002206 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O09 compound treatment 0.25 0.26064 0.8139 0.188 0.2029 0.6798 0.267 0.26355 0.941 1.4057 0.9915 1454 BSPBio_002207 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](CCC6C5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O10 compound treatment -0.375 -0.36436 -1.1379 -0.25 -0.2351 -0.7876 -0.125 -0.12845 -0.4586 -1.3765 -0.9442 1479 BSPBio_002208 CC(C)NCC(O)c1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O11 compound treatment 0.467 0.47764 1.4916 0.667 0.6819 2.2846 0.75 0.74655 2.6656 3.7192 0.975 1204 BSPBio_002209 CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O12 compound treatment -0.187 -0.17636 -0.5508 -0.118 -0.1031 -0.3454 -0.25 -0.25345 -0.905 -1.0399 -0.9332 3650171 BSPBio_002210 C[C@H](COc1ccccc1)N[C@H](C)[C@H](O)c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O13 compound treatment 0.067 0.077639 0.2425 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.8158 0.9291 3174228 BSPBio_002211 CN[C@H]1C(O)C(O)C(CO)OC1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)OC(C)[C@]2(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O14 compound treatment -0.118 -0.10736 -0.3353 -0.187 -0.1721 -0.5766 0.063 0.05955 0.2126 -0.4037 -0.5767 3177386 BSPBio_002212 NC[C@H]1O[C@H](OC2[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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O15 compound treatment 0.059 0.069639 0.2175 -0.294 -0.2791 -0.9351 0.125 0.12155 0.434 -0.1637 -0.1554 3173092 BSPBio_002213 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[nH]c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O16 compound treatment 0.0 0.010639 0.0332 -0.278 -0.2631 -0.8814 0.063 0.05955 0.2126 -0.367 -0.4044 1157 BSPBio_002214 CC(=O)N1CCN(CC1)c2ccc(OCC3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O17 compound treatment -0.176 -0.16536 -0.5164 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.0872 0.1022 1519 BSPBio_002215 CC1(C)OC(=O)NC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O18 compound treatment -0.111 -0.10036 -0.3134 -0.158 -0.1431 -0.4794 -0.125 -0.12845 -0.4586 -0.7225 -0.9847 729 BSPBio_002216 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O19 compound treatment -0.235 -0.22436 -0.7007 -0.118 -0.1031 -0.3454 -0.133 -0.13645 -0.4872 -0.8852 -0.9615 3059213 BSPBio_002217 COc1ccc(C(=O)c2ccccc2O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O20 compound treatment 0.563 0.57364 1.7914 0.313 0.3279 1.0986 0.313 0.30955 1.1053 2.3067 0.9715 873 BSPBio_002218 Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O21 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.2 0.19655 0.7018 0.3333 0.4628 1002 BSPBio_002219 CN(C)CCOC(c1ccccc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O22 compound treatment -0.125 -0.11436 -0.3571 -0.125 -0.1101 -0.3689 -0.067 -0.07045 -0.2515 -0.5644 -0.9871 953 BSPBio_002220 C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O23 mock treatment 0.133 0.14364 0.4486 0.467 0.4819 1.6145 0.067 0.06355 0.2269 1.3221 0.7819 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 O24 mock treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 -0.118 -0.12145 -0.4336 -0.2052 -0.2941 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P01 mock treatment -0.111 -0.10036 -0.3134 0.111 0.1259 0.4218 -0.294 -0.29745 -1.0621 -0.5506 -0.4647 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P02 mock treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.0432 0.1464 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P03 compound treatment 0.118 0.12864 0.4017 0.105 0.1199 0.4017 0.059 0.05555 0.1983 0.5784 0.9612 349 BSPBio_002221 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P04 compound treatment 0.059 0.069639 0.2175 -0.278 -0.2631 -0.8814 0.0 -0.0034497 -0.0123 -0.3905 -0.43 1000126 BSPBio_002222 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P05 compound treatment 0.944 0.95464 2.9812 0.789 0.8039 2.6933 0.941 0.93755 3.3476 5.2089 0.9961 2551 BSPBio_002223 COc1cc(NC(C)CCCN)c2ncccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P06 compound treatment 0.167 0.17764 0.5547 0.056 0.070904 0.2376 -0.062 -0.06545 -0.2337 0.3225 0.4984 3055321 BSPBio_002224 CC(CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P07 compound treatment 0.118 0.12864 0.4017 0.111 0.1259 0.4218 -0.125 -0.12845 -0.4586 0.2107 0.2842 962 BSPBio_002225 CCC1(C(=O)NCNC1=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P08 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.3678 0.7791 886 BSPBio_002226 O[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P09 compound treatment 0.235 0.24564 0.7671 -0.062 -0.047096 -0.1578 0.125 0.12155 0.434 0.6024 0.6727 722 BSPBio_002227 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P10 compound treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 -0.062 -0.06545 -0.2337 -0.6659 -0.9474 2060331 BSPBio_002228 CC1=CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P11 compound treatment 0.063 0.073639 0.23 0.313 0.3279 1.0986 0.389 0.38555 1.3766 1.5618 0.8793 2431 BSPBio_002229 CCN(CC)CCNC(=O)c1ccc(N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P12 compound treatment -0.133 -0.12236 -0.3821 -0.375 -0.3601 -1.2064 -0.375 -0.37845 -1.3513 -1.6973 -0.9168 3177312 BSPBio_002230 CC(C)CCCC(C)C1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P13 compound treatment 0.176 0.18664 0.5829 0.118 0.1329 0.4453 0.412 0.40855 1.4587 1.4358 0.8794 779 BSPBio_002231 CCN(CC)CCOC(=O)c1ccc(N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P14 compound treatment -0.059 -0.048361 -0.151 0.118 0.1329 0.4453 0.118 0.11455 0.409 0.406 0.6515 BSPBio_002232 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P15 compound treatment -0.176 -0.16536 -0.5164 0.579 0.5939 1.9898 0.063 0.05955 0.2126 0.9734 0.471 1057 BSPBio_002233 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P16 compound treatment -0.278 -0.26736 -0.8349 -0.25 -0.2351 -0.7876 -0.125 -0.12845 -0.4586 -1.2016 -0.9721 3177456 BSPBio_002234 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P17 compound treatment 0.294 0.30464 0.9514 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 0.4685 0.488 1000117 BSPBio_002235 CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P18 compound treatment -0.667 -0.65636 -2.0497 -0.333 -0.3181 -1.0657 -0.375 -0.37845 -1.3513 -2.5789 -0.9636 3174615 BSPBio_002236 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P19 compound treatment 0.235 0.24564 0.7671 0.056 0.070904 0.2376 -0.187 -0.19045 -0.68 0.1874 0.1781 937 BSPBio_002237 CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P20 compound treatment -0.222 -0.21136 -0.6601 -0.222 -0.2071 -0.6938 -0.062 -0.06545 -0.2337 -0.9166 -0.9298 2060399 BSPBio_002238 CC(C)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P21 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.2997 -0.7278 1070 BSPBio_002239 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P22 compound treatment -0.176 -0.16536 -0.5164 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.6381 -0.8243 2060413 BSPBio_002240 CC(C)CCCC(C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P23 mock treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.2009 -0.5421 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2459 P24 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A01 mock treatment -0.214 -0.20336 -0.6351 -0.286 -0.2711 -0.9082 0.214 0.21055 0.7518 -0.457 -0.3413 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A02 mock treatment -0.067 -0.056361 -0.176 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.2288 -0.8389 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A03 compound treatment 0.643 0.65364 2.0412 0.5 0.5149 1.7251 -0.077 -0.08045 -0.2872 2.0086 0.7473 2359 BSPBio_002561 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A04 compound treatment -0.071 -0.060361 -0.1885 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.4064 -0.9854 2060285 BSPBio_002562 O=C1CCCCC/C=C/CCCCCCCCO1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A05 compound treatment -0.164 -0.15336 -0.4789 -0.308 -0.2931 -0.982 -0.286 -0.28945 -1.0335 -1.4401 -0.9576 1274 BSPBio_002563 C1CN2C[C@@H](N=C2S1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A06 compound treatment -0.214 -0.20336 -0.6351 -0.154 -0.1391 -0.466 -0.214 -0.21745 -0.7764 -1.084 -0.9801 1019872 BSPBio_002564 COc1cc2COC(=O)c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A07 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.3204 0.8879 1386 BSPBio_002565 CN1CC(c2ccccc2)c3cccc(N)c3C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A08 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 348755 BSPBio_002566 OC(=O)c1cc2cc(F)ccc2[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A09 compound treatment -0.333 -0.32236 -1.0067 -0.4 -0.3851 -1.2902 -0.071 -0.07445 -0.2658 -1.4796 -0.8924 1270 BSPBio_002567 C[N+](C)(C)CCCCCC[N+](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A10 compound treatment 0.231 0.24164 0.7546 -0.071 -0.056096 -0.1879 0.308 0.30455 1.0874 0.955 0.7143 1094519 BSPBio_002568 CC(=O)N1CCCC1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A11 compound treatment -0.067 -0.056361 -0.176 -0.118 -0.1031 -0.3454 0.071 0.06755 0.2412 -0.1618 -0.3543 726 BSPBio_002569 CCOC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A12 compound treatment -0.067 -0.056361 -0.176 -0.235 -0.2201 -0.7374 -0.2 -0.20345 -0.7264 -0.9468 -0.9017 1031375 BSPBio_002570 NC(CCCNC(=O)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A13 compound treatment -0.077 -0.066361 -0.2072 -0.273 -0.2581 -0.8647 -0.308 -0.31145 -1.112 -1.2609 -0.8856 695 BSPBio_002571 CC1CCC(CC1)NC(=O)N(CCCl)N=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A14 compound treatment -0.118 -0.10736 -0.3353 0.077 0.091904 0.3079 0.071 0.06755 0.2412 0.1234 0.2396 889 BSPBio_002572 NC(=O)c1cnccn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A15 compound treatment 0.167 0.17764 0.5547 0.0 0.014904 0.0499 -0.154 -0.15745 -0.5622 0.0245 0.031 941 BSPBio_002573 CC(=O)Oc1cccc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A16 compound treatment 0.667 0.67764 2.1162 0.692 0.7069 2.3683 0.846 0.84255 3.0084 4.326 0.9889 1394 BSPBio_002574 BrCCC(=O)N1CCN(CC1)C(=O)CCBr 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A17 compound treatment -0.075 -0.064361 -0.201 0.0 0.014904 0.0499 -0.214 -0.21745 -0.7764 -0.5355 -0.6664 117 BSPBio_002575 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A18 compound treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.214 0.21055 0.7518 1.2566 0.9978 366 BSPBio_002576 OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A19 compound treatment -0.214 -0.20336 -0.6351 -0.083 -0.068096 -0.2281 0.0 -0.0034497 -0.0123 -0.5055 -0.749 1512 BSPBio_002577 CC(C)NCC(O)c1ccc2ccccc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A20 compound treatment -0.2 -0.18936 -0.5914 -0.143 -0.1281 -0.4292 -0.025 -0.02845 -0.1016 -0.6478 -0.8782 2060108 BSPBio_002578 CC1=C(Cl)C(=O)C=C(O)C21Oc3cc(O)c(Cl)c(C)c3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A21 compound treatment -0.6 -0.58936 -1.8405 -0.643 -0.6281 -2.1043 -0.462 -0.46545 -1.6619 -3.237 -0.9953 1415 BSPBio_002579 FC(F)(F)c1cccc(c1)N2CCNCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A22 compound treatment -0.286 -0.27536 -0.8599 -0.231 -0.2161 -0.724 -0.077 -0.08045 -0.2872 -1.0803 -0.9311 26 BSPBio_002580 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A23 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.5569 0.8445 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 A24 mock treatment 0.067 0.077639 0.2425 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.1857 0.5109 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B01 mock treatment -0.312 -0.30136 -0.9411 0.077 0.091904 0.3079 0.308 0.30455 1.0874 0.2622 0.1783 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B02 mock treatment -0.2 -0.18936 -0.5914 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.2588 0.2591 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B03 compound treatment -0.437 -0.42636 -1.3315 -0.357 -0.3421 -1.1461 -0.4 -0.40345 -1.4405 -2.2621 -0.9957 1061352 BSPBio_002581 COc1cc2Cc3cc(OC)c(OC)cc3Cc4cc(OC)c(OC)cc4Cc2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B04 compound treatment 0.056 0.066639 0.2081 0.0 0.014904 0.0499 -0.077 -0.08045 -0.2872 -0.0169 -0.0471 2069257 BSPBio_002582 CC1(C)CC2C1CCC(=C)C(O)CCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B05 compound treatment -0.133 -0.12236 -0.3821 0.077 0.091904 0.3079 -0.154 -0.15745 -0.5622 -0.3674 -0.4924 3058525 BSPBio_002583 COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B06 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.7331 0.9569 2560 BSPBio_002584 Cc1ccc2cc3c(ccc4ccccc43)c5CCc1c52 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B07 compound treatment 0.0 0.010639 0.0332 0.231 0.2459 0.8239 0.077 0.07355 0.2626 0.6465 0.7471 2325 BSPBio_002585 NC(C(O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B08 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.357 0.35355 1.2624 1.0272 0.7815 383 BSPBio_002586 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B09 compound treatment 0.133 0.14364 0.4486 0.067 0.081904 0.2744 0.214 0.21055 0.7518 0.8514 0.9281 1026119 BSPBio_002587 COc1ccc(C(=O)O)c(O)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B10 compound treatment -0.143 -0.13236 -0.4134 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.3659 -0.7904 2547 BSPBio_002588 CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B11 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.194 -0.8431 2060313 BSPBio_002589 C/C/1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B12 compound treatment -0.562 -0.55136 -1.7218 -0.556 -0.5411 -1.8128 -0.437 -0.44045 -1.5726 -2.9487 -0.9983 3177379 BSPBio_002590 CC(=O)O[C@H]1CC(=C)C(CC[C@](C)(O)C=C)C2(C)CCCC(C)(C)C12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B13 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 0.286 0.28255 1.0089 0.3326 0.2992 BSPBio_002591 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B14 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.267 0.26355 0.941 1.1875 0.9645 994 BSPBio_002592 N[C@@H](CCONC(=N)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B15 compound treatment -0.562 -0.55136 -1.7218 -0.4 -0.3851 -1.2902 -0.4 -0.40345 -1.4405 -2.5707 -0.9928 3055472 BSPBio_002593 CC(C)CCCC(C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B16 compound treatment 0.4 0.41064 1.2824 0.571 0.5859 1.963 0.267 0.26355 0.941 2.417 0.9567 3173364 BSPBio_002594 C[C@H]1[C@@]2(C)CCC3C(CCC4C[C@H](CC[C@@]43C)O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O)[C@H](O)[C@H]5O)C2O[C@]91CC[C@H](C)CN9 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B17 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.143 0.13955 0.4983 -0.0249 -0.0322 2069272 BSPBio_002595 CC1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@H]2[C@]34C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B18 compound treatment 0.071 0.081639 0.2549 0.214 0.2289 0.7669 0.143 0.13955 0.4983 0.8776 0.9244 2060363 BSPBio_002596 COc1cc(O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B19 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4454 0.9965 2060441 BSPBio_002597 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B20 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 -0.143 -0.14645 -0.5229 -0.3497 -0.5067 3198326 BSPBio_002598 O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B21 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.429 0.42555 1.5194 0.9253 0.6085 3198531 BSPBio_002599 COc1ccc(cc1)c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B22 compound treatment 0.467 0.47764 1.4916 0.429 0.4439 1.4872 0.333 0.32955 1.1767 2.3992 0.9944 3172845 BSPBio_002600 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)CC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B23 mock treatment -0.067 -0.056361 -0.176 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 -0.1039 -0.2634 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 B24 mock treatment 0.056 0.066639 0.2081 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 0.0335 0.1343 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C01 mock treatment 0.313 0.32364 1.0107 -0.357 -0.3421 -1.1461 -0.071 -0.07445 -0.2658 -0.2317 -0.1494 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C02 mock treatment 0.188 0.19864 0.6203 0.143 0.1579 0.529 0.267 0.26355 0.941 1.2069 0.9693 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C03 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 -0.133 -0.13645 -0.4872 0.0433 0.0602 419 BSPBio_002601 CC1=NN(C(=O)C1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C04 compound treatment -0.294 -0.28336 -0.8849 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.3428 -0.3732 2069337 BSPBio_002602 COC(=O)C(C)c1ccc(cc1)C(=O)c2cccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C05 compound treatment 0.0 0.010639 0.0332 0.25 0.2649 0.8875 0.286 0.28255 1.0089 1.114 0.8289 445 BSPBio_002603 NC(=O)c1cccc(N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C06 compound treatment -0.25 -0.23936 -0.7475 -0.067 -0.052096 -0.1745 -0.071 -0.07445 -0.2658 -0.6858 -0.8443 1436 BSPBio_002604 CCCNC(C)C(=O)Nc1ccccc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C07 compound treatment 0.133 0.14364 0.4486 -0.133 -0.1181 -0.3957 -0.077 -0.08045 -0.2872 -0.1353 -0.2039 2069284 BSPBio_002605 COc1ccc2cc(ccc2c1)[C@H](C)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C08 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 0.067 0.06355 0.2269 1.0016 0.9053 3198551 BSPBio_002606 O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C09 compound treatment -0.067 -0.056361 -0.176 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.0497 0.1523 1357 BSPBio_002607 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C10 compound treatment 0.154 0.16464 0.5141 0.231 0.2459 0.8239 0.286 0.28255 1.0089 1.355 0.9676 1119 BSPBio_002608 CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C11 compound treatment -0.267 -0.25636 -0.8006 -0.118 -0.1031 -0.3454 -0.062 -0.06545 -0.2337 -0.7966 -0.8824 1390 BSPBio_002609 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C12 compound treatment 0.375 0.38564 1.2043 0.294 0.3089 1.0349 0.647 0.64355 2.2978 2.6195 0.9378 693 BSPBio_002610 CCN(CC)CCOc1ccc-2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc32 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C13 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 -0.5874 -0.8821 1453 BSPBio_002611 CN1CCCN=C1/C=C/c2sccc2C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C14 compound treatment 0.188 0.19864 0.6203 0.429 0.4439 1.4872 0.067 0.06355 0.2269 1.3478 0.8282 2060414 BSPBio_002612 OC(=O)c1nc2cc(Cl)c(Cl)cc2nc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C15 compound treatment 0.25 0.26064 0.8139 0.533 0.5479 1.8356 0.313 0.30955 1.1053 2.1679 0.9458 1586 BSPBio_002613 NCCCCNCCCN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C16 compound treatment 0.063 0.073639 0.23 0.267 0.2819 0.9445 0.133 0.12955 0.4626 0.9451 0.878 1000045 BSPBio_002614 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C17 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 -0.125 -0.12845 -0.4586 -0.199 -0.3566 3172723 BSPBio_002615 CC(=O)OC[C@@]1(O)C[C@@]2(C[C@H]1CCC23)CCC4c5ccoc5CC[C@@]43C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C18 compound treatment -0.062 -0.051361 -0.1604 0.267 0.2819 0.9445 0.143 0.13955 0.4983 0.7404 0.6856 2060244 BSPBio_002616 COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C19 compound treatment 0.133 0.14364 0.4486 -0.278 -0.2631 -0.8814 0.167 0.16355 0.584 0.0872 0.0759 765 BSPBio_002617 Oc1ccnc(S)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C20 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.7822 0.999 3198312 BSPBio_002618 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@]51CCC(=O)O5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C21 compound treatment -0.062 -0.051361 -0.1604 -0.25 -0.2351 -0.7876 0.067 0.06355 0.2269 -0.4163 -0.4985 2060327 BSPBio_002619 COc1cc2CCN(C)[C@H]3Oc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C22 compound treatment 0.077 0.087639 0.2737 -0.077 -0.062096 -0.208 0.154 0.15055 0.5375 0.3483 0.5458 3057756 BSPBio_002620 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C23 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.0799 -0.4357 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 C24 mock treatment 0.25 0.26064 0.8139 0.118 0.1329 0.4453 0.25 0.24655 0.8803 1.2353 0.9658 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D01 mock treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.5753 0.8054 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D02 mock treatment 0.2 0.21064 0.6578 -0.182 -0.1671 -0.5598 0.267 0.26355 0.941 0.5999 0.4696 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D03 compound treatment 0.438 0.44864 1.4011 0.176 0.1909 0.6396 0.125 0.12155 0.434 1.4287 0.8929 3198313 BSPBio_002621 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D04 compound treatment 0.0 0.010639 0.0332 0.786 0.8009 2.6833 0.929 0.92555 3.3047 3.4763 0.8166 2546 BSPBio_002622 COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D05 compound treatment 0.118 0.12864 0.4017 0.25 0.2649 0.8875 0.333 0.32955 1.1767 1.4237 0.932 3076175 BSPBio_002623 COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D06 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.2157 0.2911 3174367 BSPBio_002624 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D07 compound treatment -0.357 -0.34636 -1.0816 -0.385 -0.3701 -1.2399 -0.308 -0.31145 -1.112 -1.9824 -0.9982 3078458 BSPBio_002625 CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D08 compound treatment -0.8 -0.78936 -2.4651 -0.733 -0.7181 -2.4058 -0.267 -0.27045 -0.9657 -3.3697 -0.942 3055280 BSPBio_002626 CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D09 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.267 0.26355 0.941 0.5753 0.5845 2141064 BSPBio_002627 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D10 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.4 0.39655 1.4159 0.9757 0.6524 1082254 BSPBio_002628 OC(=O)CCNC(=O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D11 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.118 -0.12145 -0.4336 -0.2024 -0.4622 1084508 BSPBio_002629 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D12 compound treatment -0.2 -0.18936 -0.5914 -0.125 -0.1101 -0.3689 -0.375 -0.37845 -1.3513 -1.3345 -0.8777 2060400 BSPBio_002630 CC(C)c1ccc2c(CCC3[C@](C)(CN)CCC[C@@]32C)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D13 compound treatment -0.143 -0.13236 -0.4134 -0.2 -0.1851 -0.6201 -0.286 -0.28945 -1.0335 -1.1934 -0.9366 2069250 BSPBio_002631 OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D14 compound treatment 0.8 0.81064 2.5315 1.0 1.0149 3.4002 0.25 0.24655 0.8803 3.933 0.9084 1473 BSPBio_002632 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D15 compound treatment 0.118 0.12864 0.4017 0.059 0.073904 0.2476 0.133 0.12955 0.4626 0.642 0.9715 3079228 BSPBio_002633 CCNC(=O)CC[C@H](N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D16 compound treatment 0.2 0.21064 0.6578 1.0 1.0149 3.4002 1.0 0.99655 3.5582 4.3972 0.8856 1001284 BSPBio_002634 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)C6CCCC6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCC7C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D17 compound treatment 0.118 0.12864 0.4017 0.118 0.1329 0.4453 0.2 0.19655 0.7018 0.8942 0.9687 1129781 BSPBio_002635 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(OC)cc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D18 compound treatment -0.187 -0.17636 -0.5508 0.188 0.2029 0.6798 -0.187 -0.19045 -0.68 -0.3181 -0.2871 2060421 BSPBio_002636 C[C@](O)(CCC1C(=C)C[C@H](O)C2C(C)(C)CCCC12C)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D19 compound treatment -0.062 -0.051361 -0.1604 -0.235 -0.2201 -0.7374 -0.067 -0.07045 -0.2515 -0.6636 -0.8342 3080393 BSPBio_002637 COc1ccc(cc1)c2c(O)c3c(OC)c4CCC(C)(C)Oc4cc3oc2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D20 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 0.2613 0.4607 2069338 BSPBio_002638 CC(=O)O[C@@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D21 compound treatment -0.25 -0.23936 -0.7475 -0.25 -0.2351 -0.7876 -0.2 -0.20345 -0.7264 -1.3057 -0.9994 3198546 BSPBio_002639 CC(=CCC/C(=C/COC(=O)\C=C\c1ccccc1)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D22 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.9155 0.7827 3263 BSPBio_002640 CNC(C)(C)Cc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D23 mock treatment 0.059 0.069639 0.2175 0.063 0.077904 0.261 -0.187 -0.19045 -0.68 -0.1164 -0.1531 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 D24 mock treatment -0.187 -0.17636 -0.5508 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.538 -0.8116 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E01 mock treatment -0.176 -0.16536 -0.5164 -0.143 -0.1281 -0.4292 -0.214 -0.21745 -0.7764 -0.9942 -0.9685 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E02 mock treatment 0.188 0.19864 0.6203 0.286 0.3009 1.0081 0.333 0.32955 1.1767 1.6195 0.9703 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E03 compound treatment 0.0 0.010639 0.0332 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.3388 0.5975 1537011 BSPBio_002641 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E04 compound treatment -0.067 -0.056361 -0.176 0.077 0.091904 0.3079 -0.214 -0.21745 -0.7764 -0.3721 -0.4359 3198428 BSPBio_002642 CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](CC3CCCCC32)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E05 compound treatment -0.153 -0.14236 -0.4446 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -0.8134 -0.8898 2060330 BSPBio_002643 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E06 compound treatment -0.065 -0.054361 -0.1698 0.077 0.091904 0.3079 -0.071 -0.07445 -0.2658 -0.0737 -0.1672 1001332 BSPBio_002644 CN(C)CCC[C@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E07 compound treatment -0.071 -0.060361 -0.1885 0.214 0.2289 0.7669 0.214 0.21055 0.7518 0.768 0.7043 691 BSPBio_002645 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.462 0.45855 1.6373 0.9933 0.6063 3480229 BSPBio_002646 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E09 compound treatment -0.133 -0.12236 -0.3821 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 -0.2079 -0.3799 2060340 BSPBio_002647 CC(=O)/C(=C\c1ccccc1)/CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E10 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 0.231 0.22755 0.8125 0.7749 0.8201 3174103 BSPBio_002648 C/C/1=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E11 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.3414 0.4731 1054504 BSPBio_002649 COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E12 compound treatment 0.875 0.88564 2.7658 1.111 1.1259 3.5817 0.5 0.49655 1.773 4.6883 0.9646 1470 BSPBio_002650 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E13 compound treatment -0.154 -0.14336 -0.4477 -0.2 -0.1851 -0.6201 -0.4 -0.40345 -1.4405 -1.4482 -0.8879 2060307 BSPBio_002651 COc1ccc2[C@@H](O)[C@H](Cc3ccc(OC)c(OC)c3)COc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E14 compound treatment -0.286 -0.27536 -0.8599 -0.538 -0.5231 -1.7525 -0.357 -0.36045 -1.287 -2.2513 -0.9629 690 BSPBio_002652 CC(C)NCC(O)COc1ccccc1CC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E15 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.286 0.28255 1.0089 1.1119 0.8353 2060301 BSPBio_002653 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O)cc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E16 compound treatment -0.571 -0.56036 -1.7499 -0.385 -0.3701 -1.2399 -0.429 -0.43245 -1.5441 -2.6177 -0.9905 885 BSPBio_002654 Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E17 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.154 0.15055 0.5375 0.6165 0.9395 2069298 BSPBio_002655 CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E18 compound treatment -0.4 -0.38936 -1.2159 -0.357 -0.3421 -1.1461 -0.143 -0.14645 -0.5229 -1.6656 -0.9513 1200 BSPBio_002656 NC1C[C@H]1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E19 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 -0.214 -0.21745 -0.7764 -0.6656 -0.8109 3474304 BSPBio_002657 COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E20 compound treatment -0.467 -0.45636 -1.4252 -0.5 -0.4851 -1.6252 -0.231 -0.23445 -0.8371 -2.2444 -0.9683 2060201 BSPBio_002658 CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E21 compound treatment -0.467 -0.45636 -1.4252 -0.5 -0.4851 -1.6252 -0.133 -0.13645 -0.4872 -2.0424 -0.9218 1001204 BSPBio_002659 COc1ccc(cc1)C(=O)CC(=O)c2ccc(cc2)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E22 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.231 0.22755 0.8125 0.2598 0.2873 2081691 BSPBio_002660 CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E23 mock treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.3159 0.5791 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 E24 mock treatment 0.267 0.27764 0.867 0.353 0.3679 1.2326 0.25 0.24655 0.8803 1.7205 0.9858 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F01 mock treatment -0.4 -0.38936 -1.2159 -0.154 -0.1391 -0.466 0.071 0.06755 0.2412 -0.8318 -0.6281 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F02 mock treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.067 0.06355 0.2269 0.41 0.5715 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F03 compound treatment -0.062 -0.051361 -0.1604 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.3329 0.5931 2069315 BSPBio_002661 COc1cc(OC)c2c(=O)c(coc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F04 compound treatment -0.125 -0.11436 -0.3571 -0.143 -0.1281 -0.4292 0.286 0.28255 1.0089 0.1285 0.1114 1668673 BSPBio_002662 Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F05 compound treatment -0.267 -0.25636 -0.8006 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.8544 -0.8199 3079229 BSPBio_002663 CC1(C)C2CC(O)C(C)(O)CC21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F06 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.806 0.853 2069240 BSPBio_002664 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@@H](CC[C@]4(C)C3C(=O)C[C@@]21C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F07 compound treatment -0.071 -0.060361 -0.1885 -0.214 -0.1991 -0.667 -0.071 -0.07445 -0.2658 -0.6474 -0.8721 2060187 BSPBio_002665 COc1cccc(/C=C/C(=O)O)c1C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F08 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 813 BSPBio_002666 CC(=O)O[C@H]1CCC2C3CCc4cc(OC(=O)C)ccc4C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F09 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2807 0.6217 3198535 BSPBio_002667 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C3CC[C@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F10 compound treatment 0.438 0.44864 1.4011 0.292 0.3069 1.0282 0.467 0.46355 1.6551 2.3581 0.9826 3054072 BSPBio_002668 OC(=O)CCCCCCCCCCCCC1CCC=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F11 compound treatment -0.062 -0.051361 -0.1604 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.0432 0.1464 1044258 BSPBio_002669 COc1cc2occ(c3ccc(O)cc3)c(=O)c2c(OC)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F12 compound treatment -0.667 -0.65636 -2.0497 -0.684 -0.6691 -2.2417 -0.437 -0.44045 -1.5726 -3.3856 -0.9898 2060132 BSPBio_002670 CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc3ccoc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F13 compound treatment -0.062 -0.051361 -0.1604 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.2128 0.5212 3198552 BSPBio_002671 CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CCC3(C)C4CCC5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F14 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.3414 0.4731 2060140 BSPBio_002672 COc1cc2occc2c3oc(=O)ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F15 compound treatment -0.187 -0.17636 -0.5508 -0.2 -0.1851 -0.6201 -0.267 -0.27045 -0.9657 -1.2335 -0.969 1020088 BSPBio_002673 NNCc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F16 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4099 -0.547 3174245 BSPBio_002674 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F17 compound treatment -0.062 -0.051361 -0.1604 -0.071 -0.056096 -0.1879 0.133 0.12955 0.4626 0.066 0.1258 2549 BSPBio_002675 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F18 compound treatment -1.333 -1.3224 -4.1296 -1.067 -1.0521 -3.5248 -1.133 -1.1364 -4.0577 -6.762 -0.9976 422 BSPBio_002676 Oc1cccc2C(=O)C=CC(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F19 compound treatment -0.2 -0.18936 -0.5914 -0.214 -0.1991 -0.667 -0.125 -0.12845 -0.4586 -0.9913 -0.9889 1482 BSPBio_002677 CN1CCc2cc3OCOc3cc2C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F20 compound treatment -0.2 -0.18936 -0.5914 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.4493 -0.7286 2060136 BSPBio_002678 CC(=C)c1cc2cc(C(=O)C)c(O)cc2o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F21 compound treatment -0.133 -0.12236 -0.3821 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 -0.0693 -0.1473 3471036 BSPBio_002679 OC(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N31 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F22 compound treatment -0.562 -0.55136 -1.7218 -0.227 -0.2121 -0.7106 -0.133 -0.13645 -0.4872 -1.6856 -0.8755 2060245 BSPBio_002680 OC[C@H]1O[C@@](CO)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F23 mock treatment -0.125 -0.11436 -0.3571 0.045 0.059904 0.2007 0.0 -0.0034497 -0.0123 -0.0974 -0.2377 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 F24 mock treatment -0.227 -0.21636 -0.6757 -0.13 -0.1151 -0.3856 0.0 -0.0034497 -0.0123 -0.6198 -0.7966 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G01 mock treatment -0.187 -0.17636 -0.5508 -0.133 -0.1181 -0.3957 -0.067 -0.07045 -0.2515 -0.6916 -0.9562 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G02 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.0732 0.1297 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G03 compound treatment 1.333 1.3436 3.6208 1.857 1.8719 4.4611 0.75 0.74655 2.6656 6.2051 0.9797 1000656 BSPBio_002681 OC1=C([C@H]2CC[C@@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G04 compound treatment -0.812 -0.80136 -2.5026 -0.562 -0.5471 -1.8329 -0.467 -0.47045 -1.6798 -3.4729 -0.9845 351 BSPBio_002682 CC(C)NCC(O)COc1cccc2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G05 compound treatment -0.118 -0.10736 -0.3353 -0.25 -0.2351 -0.7876 -0.062 -0.06545 -0.2337 -0.7832 -0.8827 BSPBio_002683 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G06 compound treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.7 -0.9263 709 BSPBio_002684 COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G07 compound treatment -0.062 -0.051361 -0.1604 -0.167 -0.1521 -0.5096 0.077 0.07355 0.2626 -0.2352 -0.3951 1898 BSPBio_002685 OC(=O)CC[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G08 compound treatment 0.125 0.13564 0.4236 -0.187 -0.1721 -0.5766 0.143 0.13955 0.4983 0.1994 0.2287 832 BSPBio_002686 CCCn1c(=O)n(CCC)c2[nH]c(nc2c1=O)C3CCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G09 compound treatment -0.267 -0.25636 -0.8006 -0.125 -0.1101 -0.3689 -0.267 -0.27045 -0.9657 -1.2327 -0.9428 1635 BSPBio_002687 CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G10 compound treatment 0.083 0.093639 0.2924 0.083 0.097904 0.328 -0.154 -0.15745 -0.5622 0.0336 0.0471 1001954 BSPBio_002688 C/C=C/1\[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G11 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 0.188 0.18455 0.6589 0.5397 0.677 1000155 BSPBio_002689 C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G12 compound treatment 0.063 0.073639 0.23 -0.118 -0.1031 -0.3454 0.059 0.05555 0.1983 0.0479 0.1041 721 BSPBio_002690 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](OC3O[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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G13 compound treatment -0.2 -0.18936 -0.5914 -0.333 -0.3181 -1.0657 -0.2 -0.20345 -0.7264 -1.3761 -0.9699 2069295 BSPBio_002691 CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G14 compound treatment 0.176 0.18664 0.5829 0.533 0.5479 1.8356 0.25 0.24655 0.8803 1.9046 0.8994 3650208 BSPBio_002692 CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]31C)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G15 compound treatment 0.368 0.37864 1.1824 0.647 0.6619 2.2176 0.19 0.18655 0.6661 2.3476 0.9029 1000093 BSPBio_002693 CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G16 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 0.1463 0.3236 3078277 BSPBio_002694 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@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G17 compound treatment -0.235 -0.22436 -0.7007 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.5209 -0.6982 1606766 BSPBio_002695 CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4nnn[nH]4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G18 compound treatment -0.235 -0.22436 -0.7007 -0.187 -0.1721 -0.5766 -0.2 -0.20345 -0.7264 -1.1568 -0.9952 1672 BSPBio_002696 OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G19 compound treatment 0.765 0.77564 2.4222 1.375 1.3899 3.9503 0.571 0.56755 2.0265 4.8492 0.9588 1001366 BSPBio_002697 COc1c(N2CCNC(C)C2)c(F)cc3c(=O)c(cn(C4CC4)c13)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G20 compound treatment -0.75 -0.73936 -2.3089 -0.8 -0.7851 -2.6303 -0.714 -0.71745 -2.5617 -4.3307 -0.9985 3078457 BSPBio_002698 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G21 compound treatment -0.133 -0.12236 -0.3821 -0.25 -0.2351 -0.7876 0.067 0.06355 0.2269 -0.5444 -0.6019 1000878 BSPBio_002699 OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G22 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.2784 -0.7558 3198316 BSPBio_002700 C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(OCCO)cc(O)c4c3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G23 mock treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 -0.0469 -0.149 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 G24 mock treatment 0.0 0.010639 0.0332 0.052 0.066904 0.2241 0.063 0.05955 0.2126 0.2714 0.8733 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H01 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H02 mock treatment 0.188 0.19864 0.6203 0.273 0.2879 0.9646 0.0 -0.0034497 -0.0123 0.9079 0.7916 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H03 compound treatment -0.529 -0.51836 -1.6188 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -1.2533 -0.7345 755 BSPBio_002701 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H04 compound treatment -0.059 -0.048361 -0.151 0.053 0.067904 0.2275 0.563 0.55955 1.9979 1.1976 0.5939 1330 BSPBio_002702 ClCCN(CCCl)CCCl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H05 compound treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.0 -0.0034497 -0.0123 0.2556 0.6038 1082 BSPBio_002703 CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H06 compound treatment -0.062 -0.051361 -0.1604 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.1734 -0.8444 1086162 BSPBio_002704 COc1c2ccoc2c(OC)c3oc(=O)ccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H07 compound treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 0.133 0.12955 0.4626 -0.1143 -0.137 1837 BSPBio_002705 CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H08 compound treatment -0.062 -0.051361 -0.1604 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.5568 -0.934 3174242 BSPBio_002706 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H09 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.467 0.46355 1.6551 0.6632 0.3809 3650210 BSPBio_002707 COC1C[C@H]2N3C[C@@H](O)C2(C=C1)c4cc5OCOc5cc4C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H10 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 1601 BSPBio_002708 COc1c(OC)c2ccc(=O)oc2c3ccoc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H11 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.524 0.8611 2069260 BSPBio_002709 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2[C@H]1C(=O)OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H12 compound treatment 0.2 0.21064 0.6578 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.6592 0.8348 2060142 BSPBio_002710 CC(=O)OC1C/C(=C/CC/C(=C/CC[C@](C)(O)C2CC1C(=C)C(=O)O2)/C)/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H13 compound treatment -0.062 -0.051361 -0.1604 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.3939 -0.7372 1191 BSPBio_002711 Oc1c(Cl)cc(Cl)c2cccnc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H14 compound treatment 0.5 0.51064 1.5947 0.35 0.3649 1.2225 0.667 0.66355 2.3692 2.9944 0.9639 1000110 BSPBio_002712 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H15 compound treatment 0.353 0.36364 1.1356 0.25 0.2649 0.8875 0.188 0.18455 0.6589 1.5485 0.9771 862 BSPBio_002713 CCCCCCCCCCCCCCCC[N+](C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H16 compound treatment -0.176 -0.16536 -0.5164 0.222 0.2369 0.7937 0.929 0.92555 3.3047 2.0681 0.6016 2060264 BSPBio_002714 C[C@@H]1CC[C@]2(CCC3(C)[C@]4(OC2=O)C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]53C)C4[C@H]1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H17 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.3918 0.8442 3079226 BSPBio_002715 C1CN2Cc3ccccc3N=C2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H18 compound treatment -0.312 -0.30136 -0.9411 0.1 0.1149 0.385 -0.2 -0.20345 -0.7264 -0.7405 -0.5926 2060134 BSPBio_002716 COc1cc2ccc(=O)oc2c3ccoc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H19 compound treatment -0.562 -0.55136 -1.7218 -0.579 -0.5641 -1.8899 -0.533 -0.53645 -1.9154 -3.1911 -0.9989 3173855 BSPBio_002717 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(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H20 compound treatment -0.176 -0.16536 -0.5164 0.176 0.1909 0.6396 -0.125 -0.12845 -0.4586 -0.1937 -0.2057 2060080 BSPBio_002718 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6CC4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H21 compound treatment -0.118 -0.10736 -0.3353 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.3276 0.4541 3055573 BSPBio_002719 OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H22 compound treatment 0.267 0.27764 0.867 0.125 0.1399 0.4687 0.375 0.37155 1.3266 1.5371 0.9301 1913604 BSPBio_002720 OC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 H24 mock treatment -0.067 -0.056361 -0.176 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.3217 -0.7868 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I01 mock treatment -0.083 -0.072361 -0.226 -0.091 -0.076096 -0.2549 -0.333 -0.33645 -1.2013 -0.9712 -0.7778 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I02 mock treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.267 0.26355 0.941 0.6078 0.608 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I03 compound treatment -0.062 -0.051361 -0.1604 -0.077 -0.062096 -0.208 0.154 0.15055 0.5375 0.0976 0.1632 1001030 BSPBio_002721 Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I04 compound treatment -0.267 -0.25636 -0.8006 -0.077 -0.062096 -0.208 0.0 -0.0034497 -0.0123 -0.5894 -0.7125 2660 BSPBio_002722 CCN(C(=O)/C=C/C)c1ccccc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I05 compound treatment -0.267 -0.25636 -0.8006 -0.077 -0.062096 -0.208 -0.231 -0.23445 -0.8371 -1.0656 -0.9055 3480074 BSPBio_002723 CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I06 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 -0.4744 -0.9591 939 BSPBio_002724 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I07 compound treatment -0.214 -0.20336 -0.6351 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.7771 -0.9209 3480078 BSPBio_002725 CC(C)N(CCC(c1ccccc1)c2cc(C)ccc2O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I08 compound treatment 0.143 0.15364 0.4798 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 0.0221 0.0344 1594 BSPBio_002726 N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I09 compound treatment -0.4 -0.38936 -1.2159 -0.286 -0.2711 -0.9082 -0.286 -0.28945 -1.0335 -1.8231 -0.9929 3480246 BSPBio_002727 CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I10 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.3357 0.6689 1471 BSPBio_002728 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I11 compound treatment -0.071 -0.060361 -0.1885 -0.25 -0.2351 -0.7876 0.133 0.12955 0.4626 -0.2965 -0.3179 1001346 BSPBio_002729 OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I12 compound treatment 0.063 0.073639 0.23 0.353 0.3679 1.2326 0.267 0.26355 0.941 1.3877 0.8852 3198323 BSPBio_002730 COc1cc(OC)c2c(=O)c(coc2c1)c3ccc4OCOc4c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.4 -0.40345 -1.4405 -0.7837 -0.5436 1000393 BSPBio_002731 CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I14 compound treatment -0.067 -0.056361 -0.176 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.3778 -0.7582 2060317 BSPBio_002732 COc1cc(OC)c2c(OC)c(c3ccc4OCOc4c3)c(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I15 compound treatment 0.133 0.14364 0.4486 0.231 0.2459 0.8239 0.308 0.30455 1.0874 1.3624 0.9487 3059791 BSPBio_002733 Nc1nc(cs1)/C(=C/CC(=O)O)/C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I16 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 -0.143 -0.14645 -0.5229 -0.631 -0.9357 1149 BSPBio_002734 CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I17 compound treatment 0.429 0.43964 1.3729 0.231 0.2459 0.8239 0.077 0.07355 0.2626 1.4199 0.8751 3059465 BSPBio_002735 Nc1nc(cs1)/C(=N/O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I18 compound treatment -0.062 -0.051361 -0.1604 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.3475 -0.7582 907179 BSPBio_002736 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I19 compound treatment -0.133 -0.12236 -0.3821 -0.071 -0.056096 -0.1879 -0.077 -0.08045 -0.2872 -0.495 -0.9636 3480112 BSPBio_002737 CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I20 compound treatment 0.0 0.010639 0.0332 0.143 0.1579 0.529 0.571 0.56755 2.0265 1.4946 0.7135 3198547 BSPBio_002738 CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I21 compound treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 0.067 0.06355 0.2269 0.0232 0.0428 1045399 BSPBio_002739 CC(=O)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I22 compound treatment 0.214 0.22464 0.7015 0.143 0.1579 0.529 0.154 0.15055 0.5375 1.0208 0.9911 1233 BSPBio_002740 CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I23 mock treatment 0.071 0.081639 0.2549 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4431 0.8352 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 I24 mock treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 0.0285 0.0532 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J01 mock treatment -0.6 -0.58936 -1.8405 -0.538 -0.5231 -1.7525 -0.043 -0.04645 -0.1659 -2.1702 -0.8521 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J02 mock treatment -0.125 -0.11436 -0.3571 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.0921 0.1443 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J03 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.125 0.12155 0.434 0.4359 0.8354 3173492 BSPBio_002741 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J04 compound treatment 0.263 0.27364 0.8545 0.438 0.4529 1.5174 0.0 -0.0034497 -0.0123 1.3623 0.7823 2060305 BSPBio_002742 CCCCC[C@H](CC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.179 0.7627 2060503 BSPBio_002743 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J06 compound treatment 0.2 0.21064 0.6578 -0.067 -0.052096 -0.1745 0.4 0.39655 1.4159 1.0965 0.698 3177461 BSPBio_002744 CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J07 compound treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.3308 -0.7385 2060439 BSPBio_002745 COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC\C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J08 compound treatment 0.267 0.27764 0.867 0.059 0.073904 0.2476 0.4 0.39655 1.4159 1.461 0.8704 3057756 BSPBio_002746 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J09 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 2060248 BSPBio_002747 OC1=Cc2c(O)cc(O)cc2OC1(O)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J10 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.333 0.32955 1.1767 0.3657 0.279 1098 BSPBio_002748 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J11 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.1807 -0.3832 2060042 BSPBio_002749 CCC(C)c1cnc(CC(C)C)c(=O)n1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J12 compound treatment -0.091 -0.080361 -0.251 0.0 0.014904 0.0499 0.056 0.05255 0.1876 -0.0077 -0.0244 3047 BSPBio_002750 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J13 compound treatment 0.125 0.13564 0.4236 0.357 0.3719 1.246 0.2 0.19655 0.7018 1.3691 0.918 2557 BSPBio_002751 COS(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J14 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 -0.3036 -0.5241 1107153 BSPBio_002752 CC(=O)c1cc2C=CC(C)(C)Oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J15 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.3208 -0.5554 2069241 BSPBio_002753 COc1ccc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J16 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.518 0.782 2060197 BSPBio_002754 COC1(C)CCC2OC2(C)CCC3C1CC3(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J17 compound treatment -0.125 -0.11436 -0.3571 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.5881 -0.9874 1661997 BSPBio_002755 CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C2CCC1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J18 compound treatment 0.4 0.41064 1.2824 0.2 0.2149 0.72 -0.214 -0.21745 -0.7764 0.7078 0.4256 2060191 BSPBio_002756 CC1(C)CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J19 compound treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2263 -0.7012 1007364 BSPBio_002757 CCOC(=O)C1C(C=C(C)C)C1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J20 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.6786 0.8263 3055391 BSPBio_002758 OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J21 compound treatment -0.4 -0.38936 -1.2159 -0.5 -0.4851 -1.6252 -0.429 -0.43245 -1.5441 -2.5318 -0.9928 2857 BSPBio_002759 O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J22 compound treatment -0.067 -0.056361 -0.176 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.042 0.1332 3198645 BSPBio_002760 CC(C)CCCC(C)C1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J23 mock treatment 0.067 0.077639 0.2425 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.2758 0.7954 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 J24 mock treatment -0.1 -0.089361 -0.2791 -0.238 -0.2231 -0.7474 0.059 0.05555 0.1983 -0.4781 -0.5816 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K01 mock treatment -0.071 -0.060361 -0.1885 0.143 0.1579 0.529 -0.143 -0.14645 -0.5229 -0.1053 -0.1372 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K02 mock treatment -0.176 -0.16536 -0.5164 -0.143 -0.1281 -0.4292 0.0 -0.0034497 -0.0123 -0.553 -0.8235 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K03 compound treatment 0.471 0.48164 1.5041 0.6 0.6149 2.0601 -0.095 -0.09845 -0.3515 1.8549 0.7204 3198536 BSPBio_002761 COc1ccc2C[C@H]3N(C)CC[C@]4([C@H]5Oc1c24)C3=CC[C@@H]5O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K04 compound treatment 0.059 0.069639 0.2175 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1473 0.659 1040 BSPBio_002762 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K05 compound treatment 0.222 0.23264 0.7265 0.118 0.1329 0.4453 0.133 0.12955 0.4626 0.9436 0.9732 3079231 BSPBio_002763 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]4(C)[C@@H]3CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@]654)c7ccoc7 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K06 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 0.467 0.46355 1.6551 0.7719 0.4621 1449108 BSPBio_002764 Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K07 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.5262 0.7884 1087705 BSPBio_002765 CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K08 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.385 -0.38845 -1.387 -1.0981 -0.7621 1402956 BSPBio_002766 CC(N)C(O)c1ccc(O)c(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K09 compound treatment -0.133 -0.12236 -0.3821 -0.25 -0.2351 -0.7876 -0.133 -0.13645 -0.4872 -0.9566 -0.9549 1492782 BSPBio_002767 OCNC(=O)c1cccnc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K10 compound treatment 0.0 0.010639 0.0332 -0.083 -0.068096 -0.2281 -0.077 -0.08045 -0.2872 -0.2784 -0.7558 3055414 BSPBio_002768 OC[C@@H]1CCCN2CCCC[C@H]12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K11 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.4062 0.9964 80 BSPBio_002769 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K12 compound treatment 0.188 0.19864 0.6203 0.294 0.3089 1.0349 0.438 0.43455 1.5516 1.8515 0.942 2572 BSPBio_002770 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K13 compound treatment -0.357 -0.34636 -1.0816 -0.154 -0.1391 -0.466 -0.071 -0.07445 -0.2658 -1.047 -0.8672 2060166 BSPBio_002771 CC1(C)CC2C1CCC(=C)/C(=N\O)/CCC2=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K14 compound treatment -0.471 -0.46036 -1.4377 -0.2 -0.1851 -0.6201 -0.267 -0.27045 -0.9657 -1.7456 -0.9489 4624 BSPBio_002772 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K15 compound treatment 0.235 0.24564 0.7671 -0.111 -0.096096 -0.3219 -0.059 -0.06245 -0.223 0.1283 0.1489 878 BSPBio_002773 CC(=O)NS(=O)(=O)c1ccc(N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K16 compound treatment 0.667 0.67764 2.1162 0.0 0.014904 0.0499 0.188 0.18455 0.6589 1.6311 0.7357 3172974 BSPBio_002774 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K17 compound treatment -0.056 -0.045361 -0.1417 0.059 0.073904 0.2476 0.125 0.12155 0.434 0.3117 0.6002 1047 BSPBio_002775 CN(C)CCCN1c2ccccc2Sc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K18 compound treatment -0.133 -0.12236 -0.3821 -0.176 -0.1611 -0.5397 0.0 -0.0034497 -0.0123 -0.5393 -0.8154 1602 BSPBio_002776 COc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K19 compound treatment -0.5 -0.48936 -1.5282 -0.333 -0.3181 -1.0657 -0.067 -0.07045 -0.2515 -1.6428 -0.8738 681 BSPBio_002777 CC(CN1c2ccccc2Sc3ccccc13)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K20 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 -0.071 -0.07445 -0.2658 0.5068 0.5781 2060451 BSPBio_002778 CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K21 compound treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 0.067 0.06355 0.2269 0.0353 0.0692 907089 BSPBio_002779 Cn1c(=O)n(C)c2ncn(CCCl)c2c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K22 compound treatment -0.154 -0.14336 -0.4477 -0.077 -0.062096 -0.208 -0.143 -0.14645 -0.5229 -0.6805 -0.9463 989 BSPBio_002780 NC(=N)NCCCCNC(=N)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K23 mock treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.067 0.06355 0.2269 -0.0492 -0.1187 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 K24 mock treatment 0.125 0.13564 0.4236 0.118 0.1329 0.4453 0.125 0.12155 0.434 0.7522 0.9998 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L01 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.1951 0.3984 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L02 mock treatment 0.0 0.010639 0.0332 0.421 0.4359 1.4604 -0.125 -0.12845 -0.4586 0.5976 0.3903 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L03 compound treatment 0.412 0.42264 1.3199 -0.048 -0.033096 -0.1109 0.235 0.23155 0.8268 1.1753 0.7528 3055569 BSPBio_002781 OCc1cccnc1.OC(C(O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L04 compound treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 -0.067 -0.07045 -0.2515 -0.5508 -0.9891 3172979 BSPBio_002782 C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CO6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L05 compound treatment -0.824 -0.81336 -2.54 -0.333 -0.3181 -1.0657 -0.312 -0.31545 -1.1263 -2.7321 -0.9181 1338 BSPBio_002783 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L06 compound treatment -0.059 -0.048361 -0.151 -0.111 -0.096096 -0.3219 0.0 -0.0034497 -0.0123 -0.2802 -0.7874 3046390 BSPBio_002784 CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L07 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 0.0 -0.0034497 -0.0123 -0.2821 -0.5523 2060488 BSPBio_002785 CC(=CCC[C@@](C)(O)C=C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L08 compound treatment 0.0 0.010639 0.0332 -0.222 -0.2071 -0.6938 0.067 0.06355 0.2269 -0.2504 -0.3427 1053058 BSPBio_002786 COc1cc(OC)c2c(=O)c(O)c(oc2c1)c3ccc(OC)c(OC)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L09 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.063 0.05955 0.2126 -0.1909 -0.3103 3177316 BSPBio_002787 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L10 compound treatment 0.133 0.14364 0.4486 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.5225 0.8052 910 BSPBio_002788 CN1CC(CNC(=O)OCc2ccccc2)C[C@@H]3C1Cc4cn(C)c5cccc3c45 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L11 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.118 -0.12145 -0.4336 -0.4306 -0.7753 1591 BSPBio_002789 CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L12 compound treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.4466 -0.9405 2060173 BSPBio_002790 CC(C)C1CCC(C)(O)C2CCC(=CC12)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L13 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.2 0.19655 0.7018 0.2114 0.2664 3173991 BSPBio_002791 C[C@@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)C[C@H](O)[C@@H]1C5=CC(=O)OC5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L14 compound treatment 0.067 0.077639 0.2425 0.105 0.1199 0.4017 -0.187 -0.19045 -0.68 -0.0207 -0.025 1952709 BSPBio_002792 COc1ccc2c(C)cc(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L15 compound treatment -0.235 -0.22436 -0.7007 -0.118 -0.1031 -0.3454 -0.353 -0.35645 -1.2727 -1.3387 -0.8965 2069254 BSPBio_002793 CCCCCc1c(C(=O)O)c(O)cc2OC(=O)c3c(cc(OC)cc3Oc12)C(=O)CCCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L16 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 2060362 BSPBio_002794 COc1ccc(cc1)c2c(OC)c3c(OC)c4C=CC(C)(C)Oc4cc3oc2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L17 compound treatment 0.176 0.18664 0.5829 0.278 0.2929 0.9813 0.125 0.12155 0.434 1.1536 0.9448 1286 BSPBio_002795 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L18 compound treatment 0.056 0.066639 0.2081 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.5079 0.9462 2069324 BSPBio_002796 COc1cc(/C=C/C(=O)O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L19 compound treatment -0.529 -0.51836 -1.6188 -0.5 -0.4851 -1.6252 -0.5 -0.50345 -1.7976 -2.9108 -0.9988 1317 BSPBio_002797 Fc1ccc(cc1)C(c2ccccc2)(c3ccccc3F)n4ccnc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L20 compound treatment -0.187 -0.17636 -0.5508 -0.235 -0.2201 -0.7374 0.063 0.05955 0.2126 -0.6209 -0.6574 1099943 BSPBio_002798 COc1c2C=CC(C)(C)Oc2c(CC=C(C)C)c3oc(=O)c(c(O)c13)c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L21 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.4322 -0.9498 2060426 BSPBio_002799 COc1c(O)cccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L22 compound treatment -0.125 -0.11436 -0.3571 -0.2 -0.1851 -0.6201 -0.125 -0.12845 -0.4586 -0.829 -0.9753 2069297 BSPBio_002800 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L23 mock treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 -0.176 -0.17945 -0.6407 -0.2165 -0.2761 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 L24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M01 mock treatment -0.333 -0.32236 -1.0067 -0.167 -0.1521 -0.5096 -0.286 -0.28945 -1.0335 -1.4721 -0.9621 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M02 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.133 0.12955 0.4626 0.4524 0.8289 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M03 compound treatment 0.133 0.14364 0.4486 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.5786 0.8011 3079366 BSPBio_002801 O[C@@H]1[C@H]2COC(O2)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M04 compound treatment 0.143 0.15364 0.4798 0.143 0.1579 0.529 0.071 0.06755 0.2412 0.7217 0.9574 3172730 BSPBio_002802 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M05 compound treatment 0.059 0.069639 0.2175 0.077 0.091904 0.3079 -0.214 -0.21745 -0.7764 -0.1449 -0.1679 1006766 BSPBio_002803 OC(=O)c1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M06 compound treatment -0.333 -0.32236 -1.0067 -0.429 -0.4141 -1.3873 -0.143 -0.14645 -0.5229 -1.6841 -0.9397 829 BSPBio_002804 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M07 compound treatment -0.071 -0.060361 -0.1885 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 -0.2335 -0.7082 846 BSPBio_002805 Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M08 compound treatment -0.071 -0.060361 -0.1885 -0.071 -0.056096 -0.1879 -0.071 -0.07445 -0.2658 -0.3708 -0.9857 1008178 BSPBio_002806 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M09 compound treatment -0.467 -0.45636 -1.4252 -0.429 -0.4141 -1.3873 -0.333 -0.33645 -1.2013 -2.3174 -0.9973 2060286 BSPBio_002807 CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M10 compound treatment -0.167 -0.15636 -0.4883 -0.067 -0.052096 -0.1745 -0.187 -0.19045 -0.68 -0.7753 -0.9066 1610 BSPBio_002808 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M11 compound treatment 0.071 0.081639 0.2549 -0.2 -0.1851 -0.6201 -0.071 -0.07445 -0.2658 -0.3643 -0.5051 3055336 BSPBio_002809 Oc1ccc2sc(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M12 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.5939 -0.7734 1599 BSPBio_002810 C=CCc1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M13 compound treatment -0.077 -0.066361 -0.2072 -0.091 -0.076096 -0.2549 0.0 -0.0034497 -0.0123 -0.274 -0.8332 2060254 BSPBio_002811 CC(=O)CC1CCCCN1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M14 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.4188 0.8291 1065857 BSPBio_002812 NC(CNC(=O)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M15 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.077 0.07355 0.2626 0.0987 0.3261 1984013 BSPBio_002813 C/C=C/c1ccc2OCOc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M16 compound treatment 0.333 0.34364 1.0731 0.071 0.085904 0.2878 0.143 0.13955 0.4983 1.0734 0.8815 2060361 BSPBio_002814 C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)C5CC[C@]43C)C2CC1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M17 compound treatment -0.125 -0.11436 -0.3571 -0.154 -0.1391 -0.466 0.0 -0.0034497 -0.0123 -0.4824 -0.8214 3079232 BSPBio_002815 COc1ccc2c(=O)ccoc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M18 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 2069279 BSPBio_002816 CCC(C)C(NC)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M19 compound treatment -0.2 -0.18936 -0.5914 0.0 0.014904 0.0499 0.143 0.13955 0.4983 -0.0249 -0.0322 2069285 BSPBio_002817 CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc2cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M20 compound treatment -0.5 -0.48936 -1.5282 -0.733 -0.7181 -2.4058 -0.462 -0.46545 -1.6619 -3.2308 -0.9792 3055475 BSPBio_002818 COc1ccc(/C=C/C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M21 compound treatment -0.2 -0.18936 -0.5914 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.8447 -0.9458 1050711 BSPBio_002819 COc1cc(OC)cc(OC)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M22 compound treatment 3.182 3.1926 4.9382 1.963 1.9779 4.5532 1.196 1.1926 3.8931 7.7275 0.9954 2069274 BSPBio_002820 CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M23 mock treatment -0.067 -0.056361 -0.176 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.1943 0.3905 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 M24 mock treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 -0.0559 -0.1731 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N01 mock treatment 0.188 0.19864 0.6203 -0.071 -0.056096 -0.1879 0.067 0.06355 0.2269 0.3806 0.5543 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N02 mock treatment 0.063 0.073639 0.23 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.1028 -0.2245 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N03 compound treatment 0.059 0.069639 0.2175 0.067 0.081904 0.2744 -0.067 -0.07045 -0.2515 0.1388 0.3219 1040795 BSPBio_002821 COc1cccc(O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N04 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.1782 0.6146 2060373 BSPBio_002822 COc1c(O)cc2c(cc(=O)oc2c1OC)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N05 compound treatment -1.062 -1.0514 -3.2833 -0.933 -0.9181 -3.0759 -0.667 -0.67045 -2.3939 -5.0536 -0.9916 3650211 BSPBio_002823 COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23.OC(C(O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N06 compound treatment 0.25 0.26064 0.8139 0.267 0.2819 0.9445 0.133 0.12955 0.4626 1.2823 0.9642 1004889 BSPBio_002824 CC(=O)Nc1cccc(O)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N07 compound treatment 0.0 0.010639 0.0332 -0.286 -0.2711 -0.9082 0.0 -0.0034497 -0.0123 -0.5123 -0.5636 1025940 BSPBio_002825 Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N08 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.143 -0.14645 -0.5229 -0.3835 -0.6944 2069270 BSPBio_002826 CC(C)CCCC(C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N09 compound treatment -0.4 -0.38936 -1.2159 -0.533 -0.5181 -1.7358 -0.357 -0.36045 -1.287 -2.4472 -0.987 3198534 BSPBio_002827 OCC(O)CC(O)CCCCCCCCCCCC=C.OCC(O)CC(O)CCCCCCCCCCCC#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N10 compound treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 0.2 0.19655 0.7018 0.2123 0.2258 2060214 BSPBio_002828 COc1c(ccc2OC(C)(C)C=Cc12)c3coc4cc5OC(C)(C)C(O)Cc5cc4c3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N11 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 0.0 -0.0034497 -0.0123 0.3813 0.5953 1049466 BSPBio_002829 COc1cc(C)c2C(=O)Oc3c(C)c(O)c4C(=O)OC(O)c4c3Oc2c1C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N12 compound treatment 0.647 0.65764 2.0537 0.263 0.2779 0.9311 0.176 0.17255 0.6161 2.079 0.8894 2060174 BSPBio_002830 CC(=CCc1c2OC(C)(C)C=Cc2c(O)c3c(=O)c(O)c(oc13)c4ccccc4)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N13 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 0.214 0.21055 0.7518 0.733 0.8755 2069233 BSPBio_002831 COc1ccc2C3CCC4(C)C(O)[C@H](O)CC4C3CCc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N14 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 0.0164 0.0475 2069249 BSPBio_002832 COc1ccc(cc1)c2coc3c(O)c(OC)ccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N15 compound treatment 0.0 0.010639 0.0332 -0.2 -0.1851 -0.6201 -0.067 -0.07045 -0.2515 -0.4841 -0.7225 1140 BSPBio_002833 CC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N16 compound treatment 0.188 0.19864 0.6203 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.0316 -0.039 1044412 BSPBio_002834 Oc1cc2ccccc2oc1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N17 compound treatment 13.0 13.011 6.3823 1.85 1.8649 4.4548 10.333 10.33 7.0849 10.3473 0.9831 1495 BSPBio_002835 OC(=O)CCCCC1CCSS1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N18 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.4287 0.826 3059435 BSPBio_002836 CC[C@@H]1[C@@H](Cc2cncn2C)COC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N19 compound treatment -0.143 -0.13236 -0.4134 0.071 0.085904 0.2878 0.231 0.22755 0.8125 0.3966 0.4149 1262 BSPBio_002837 NC[C@H]1CC[C@@H](CC1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N20 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.1382 0.322 1308020 BSPBio_002838 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N21 compound treatment 0.067 0.077639 0.2425 0.143 0.1579 0.529 0.143 0.13955 0.4983 0.7331 0.9569 2069229 BSPBio_002839 Oc1ccc2oc3ccccc3c(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N22 compound treatment -0.133 -0.12236 -0.3821 -0.267 -0.2521 -0.8446 0.0 -0.0034497 -0.0123 -0.7154 -0.7716 3198325 BSPBio_002840 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(O)cc3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N23 mock treatment -0.125 -0.11436 -0.3571 0.0 0.014904 0.0499 -0.125 -0.12845 -0.4586 -0.4422 -0.7579 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 N24 mock treatment -0.176 -0.16536 -0.5164 -0.353 -0.3381 -1.1327 -0.187 -0.19045 -0.68 -1.3447 -0.948 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O01 mock treatment 0.267 0.27764 0.867 -0.267 -0.2521 -0.8446 0.143 0.13955 0.4983 0.3006 0.2297 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O02 mock treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.067 0.06355 0.2269 0.4363 0.799 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O03 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 -0.235 -0.23845 -0.8514 -0.5445 -0.6298 966 BSPBio_002841 OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O04 compound treatment 0.063 0.073639 0.23 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.2173 -0.407 3058484 BSPBio_002842 CC(CCC(=O)O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O05 compound treatment -0.222 -0.21136 -0.6601 -0.118 -0.1031 -0.3454 -0.187 -0.19045 -0.68 -0.9731 -0.9648 352677 BSPBio_002843 COc1ccccc1N2CCNCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O06 compound treatment -0.25 -0.23936 -0.7475 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.4099 -0.547 2060300 BSPBio_002844 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)c(c4cc(ccc4OC)c5cc(=O)c6c(O)cc(O)cc6o5)c3o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O07 compound treatment -0.312 -0.30136 -0.9411 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -1.1575 -0.9595 1019888 BSPBio_002845 NCC(=O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O08 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.5505 0.9512 1052338 BSPBio_002846 COc1cc2C(C)NCCc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O09 compound treatment 0.25 0.26064 0.8139 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.9039 0.8402 1554635 BSPBio_002847 COc1cc(OC)c2c(=O)cc(oc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O10 compound treatment 0.071 0.081639 0.2549 -0.071 -0.056096 -0.1879 0.2 0.19655 0.7018 0.4439 0.5765 401 BSPBio_002848 COc1cccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O11 compound treatment -0.312 -0.30136 -0.9411 -0.235 -0.2201 -0.7374 -0.312 -0.31545 -1.1263 -1.6194 -0.9859 2069244 BSPBio_002849 CC(=O)OCC(O)/C=C/CCCCCCCCCCCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O12 compound treatment -0.235 -0.22436 -0.7007 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.5209 -0.6982 2060502 BSPBio_002850 COc1cc(cc(OC)c1O)C(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O13 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.071 0.06755 0.2412 0.0577 0.1925 647 BSPBio_002851 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O14 compound treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 0.125 0.12155 0.434 -0.1682 -0.2327 2069286 BSPBio_002852 CC(C)C(C)/C=C/C(C)[C@H]1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O15 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 -0.059 -0.06245 -0.223 -0.6263 -0.9488 4313 BSPBio_002853 CC(N)Cc1ccc(O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O16 compound treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.313 0.30955 1.1053 0.572 0.5127 3173993 BSPBio_002854 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O17 compound treatment -0.235 -0.22436 -0.7007 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.8511 -0.9303 2060176 BSPBio_002855 CC(=O)/C=C\[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O18 compound treatment -0.389 -0.37836 -1.1816 -0.167 -0.1521 -0.5096 -0.187 -0.19045 -0.68 -1.369 -0.9406 2069278 BSPBio_002856 Cc1cc(O)c(C=O)c(O)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O19 compound treatment -0.75 -0.73936 -2.3089 -0.706 -0.6911 -2.3154 -0.6 -0.60345 -2.1546 -3.9138 -0.9995 3078269 BSPBio_002857 OCC(O)CC(O)CCCCCCCCCCCC=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O20 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.0246 0.0677 2060427 BSPBio_002858 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)C4CC[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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O21 compound treatment -0.062 -0.051361 -0.1604 -0.067 -0.052096 -0.1745 0.357 0.35355 1.2624 0.5355 0.4169 3054108 BSPBio_002859 Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O22 compound treatment 0.267 0.27764 0.867 0.357 0.3719 1.246 0.733 0.72955 2.6049 2.7239 0.9035 1353 BSPBio_002860 COC(=O)/C(=C/1\OC(=O)C(C1=O)c2ccccc2)/c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O23 mock treatment 0.063 0.073639 0.23 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.3985 0.9981 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 O24 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.2926 0.865 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P01 mock treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.133 0.12955 0.4626 0.4369 0.8211 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P02 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.2761 0.8972 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P03 compound treatment 0.176 0.18664 0.5829 -0.05 -0.035096 -0.1176 -0.067 -0.07045 -0.2515 0.1234 0.1911 1913676 BSPBio_002861 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P04 compound treatment -0.118 -0.10736 -0.3353 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.2702 -0.5135 2060170 BSPBio_002862 CC(=O)OC1CCC2(O)CC1(C)CCC3C2CC3(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P05 compound treatment -0.706 -0.69536 -2.1715 -0.5 -0.4851 -1.6252 -0.375 -0.37845 -1.3513 -2.9722 -0.9808 3058489 BSPBio_002863 CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P06 compound treatment -0.056 -0.045361 -0.1417 -0.056 -0.041096 -0.1377 -0.062 -0.06545 -0.2337 -0.2962 -0.968 3054976 BSPBio_002864 CC(C)[C@@H]1CC[C@@H](C)CC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P07 compound treatment 0.0 0.010639 0.0332 -0.167 -0.1521 -0.5096 -0.062 -0.06545 -0.2337 -0.4099 -0.73 3650212 BSPBio_002865 COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P08 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 0.133 0.12955 0.4626 -0.2381 -0.303 41 BSPBio_002866 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P09 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1933 -0.6837 3177462 BSPBio_002867 CCCCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P10 compound treatment 0.235 0.24564 0.7671 0.375 0.3899 1.3063 0.188 0.18455 0.6589 1.5775 0.9549 2060212 BSPBio_002868 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P11 compound treatment 0.0 0.010639 0.0332 -0.187 -0.1721 -0.5766 0.0 -0.0034497 -0.0123 -0.3208 -0.5554 1588 BSPBio_002869 CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(=O)C)C2(C)C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P12 compound treatment -0.2 -0.18936 -0.5914 -0.353 -0.3381 -1.1327 -0.062 -0.06545 -0.2337 -1.1303 -0.8702 2060193 BSPBio_002870 CC1(C)C2CC1C(=C)C(N)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1497 BSPBio_002871 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P14 compound treatment 0.0 0.010639 0.0332 0.105 0.1199 0.4017 -0.125 -0.12845 -0.4586 -0.0137 -0.0224 3650213 BSPBio_002872 CC1(C)CC2C1CC[C@]3(CBr)CCC4C(CC(=O)O)C(=O)O[C@]24C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P15 compound treatment -0.056 -0.045361 -0.1417 0.263 0.2779 0.9311 0.25 0.24655 0.8803 0.964 0.7478 3046211 BSPBio_002873 CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](OC4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2)C=C[C@@H]1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P16 compound treatment -0.588 -0.57736 -1.803 -0.882 -0.8671 -2.905 -0.187 -0.19045 -0.68 -3.1108 -0.8924 2060149 BSPBio_002874 Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P17 compound treatment 0.167 0.17764 0.5547 0.222 0.2369 0.7937 0.125 0.12155 0.434 1.0291 0.9698 1319 BSPBio_002875 NCCCCN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P18 compound treatment 0.111 0.12164 0.3799 0.278 0.2929 0.9813 -0.235 -0.23845 -0.8514 0.2943 0.2174 3081416 BSPBio_002876 CC(CCC=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P19 compound treatment -0.056 -0.045361 -0.1417 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 -0.1584 -0.3688 1039 BSPBio_002877 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P20 compound treatment -0.176 -0.16536 -0.5164 -0.176 -0.1611 -0.5397 0.125 0.12155 0.434 -0.3592 -0.4158 2060192 BSPBio_002878 CC1(C)CC2C1CCC3(C)CCCC2(O)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P21 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 790 BSPBio_002879 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P22 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 2069268 BSPBio_002880 CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C2C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P23 mock treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 -0.25 -0.25345 -0.905 -0.0964 -0.091 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2461 P24 mock treatment 0.467 0.47764 1.4916 -0.235 -0.2201 -0.7374 0.0 -0.0034497 -0.0123 0.4283 0.2574 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A01 mock treatment 0.067 0.077639 0.2425 0.154 0.1689 0.5659 0.0 -0.0034497 -0.0123 0.4596 0.7464 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A02 mock treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.071 0.06755 0.2412 0.0673 0.2321 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A03 compound treatment -0.159 -0.14836 -0.4633 0.2 0.2149 0.72 -0.283 -0.28645 -1.0228 -0.4423 -0.3316 2060246 BSPBio_002881 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A04 compound treatment 0.0 0.010639 0.0332 0.016 0.030904 0.1035 0.071 0.06755 0.2412 0.2182 0.8248 3174107 BSPBio_002882 CN[C@@H]1C(O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O)OC[C@]1(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A05 compound treatment 0.0 0.010639 0.0332 -0.143 -0.1281 -0.4292 -0.077 -0.08045 -0.2872 -0.3944 -0.7622 2060175 BSPBio_002883 C[C@](O)(CCC1C(=C)CCC2[C@@](C)(CO)CCC[C@]12C)C=C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A06 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.2095 -0.8441 1159 BSPBio_002884 Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A07 compound treatment 0.0 0.010639 0.0332 0.091 0.1059 0.3548 -0.083 -0.08645 -0.3087 0.0458 0.0972 1010689 BSPBio_002885 COc1cc(CC=C)c(OC)c2OCOc21 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A08 compound treatment 0.133 0.14364 0.4486 0.286 0.3009 1.0081 -0.071 -0.07445 -0.2658 0.6875 0.6058 1177 BSPBio_002886 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A09 compound treatment -0.067 -0.056361 -0.176 0.143 0.1579 0.529 0.0 -0.0034497 -0.0123 0.1967 0.3527 2060113 BSPBio_002887 Cc1cc(O)cc(O)c1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A10 compound treatment 0.333 0.34364 1.0731 0.533 0.5479 1.8356 0.0 -0.0034497 -0.0123 1.6723 0.7865 1448 BSPBio_002888 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A11 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 0.143 0.13955 0.4983 0.1074 0.1769 2060104 BSPBio_002889 COc1cc(C)c2c(=O)c3c(O)cc(O)cc3oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A12 compound treatment 0.071 0.081639 0.2549 -0.235 -0.2201 -0.7374 0.267 0.26355 0.941 0.2648 0.2166 1212 BSPBio_002890 CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A13 compound treatment -0.067 -0.056361 -0.176 0.083 0.097904 0.328 0.143 0.13955 0.4983 0.3754 0.6036 2069262 BSPBio_002891 COc1cc(/C=C/C=O)cc(OC)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A14 compound treatment 0.429 0.43964 1.3729 0.071 0.085904 0.2878 0.071 0.06755 0.2412 1.0981 0.7715 833 BSPBio_002892 CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A15 compound treatment -0.094 -0.083361 -0.2603 0.015 0.029904 0.1002 -0.071 -0.07445 -0.2658 -0.2459 -0.6383 3078273 BSPBio_002893 COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A16 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 -0.143 -0.14645 -0.5229 0.0042 0.0066 977 BSPBio_002894 C[C@@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H](O)[C@]1(O)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A17 compound treatment 0.125 0.13564 0.4236 -0.154 -0.1391 -0.466 0.077 0.07355 0.2626 0.1271 0.1863 2060266 BSPBio_002895 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)C5CC[C@]43C)C2[C@H]1C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A18 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.4821 0.6392 1341 BSPBio_002896 CC(=O)OCC(COC(=O)C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A19 compound treatment 0.0 0.010639 0.0332 0.077 0.091904 0.3079 0.154 0.15055 0.5375 0.5073 0.8177 2060279 BSPBio_002897 CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)C2CCC4C5CC(C)(C)CCC5(CC[C@]43C)C(=O)O)C1(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A20 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.143 0.13955 0.4983 0.444 0.8029 1200 BSPBio_002898 NC1C[C@H]1c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A21 compound treatment 0.143 0.15364 0.4798 -0.067 -0.052096 -0.1745 0.286 0.28255 1.0089 0.7587 0.671 2060109 BSPBio_002899 CC(=O)Oc1ccc2C3c4cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c4CC3(O)COc2c1OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A22 compound treatment 0.071 0.081639 0.2549 0.067 0.081904 0.2744 0.2 0.19655 0.7018 0.7108 0.8935 1000127 BSPBio_002900 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A23 mock treatment -0.133 -0.12236 -0.3821 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3188 -0.7709 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 A24 mock treatment 0.0 0.010639 0.0332 0.111 0.1259 0.4218 0.063 0.05955 0.2126 0.3855 0.814 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B01 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.286 0.28255 1.0089 0.7513 0.7232 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B02 mock treatment 0.267 0.27764 0.867 0.286 0.3009 1.0081 0.0 -0.0034497 -0.0123 1.0755 0.8088 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B03 compound treatment 0.467 0.47764 1.4916 0.2 0.2149 0.72 0.333 0.32955 1.1767 1.9562 0.9628 1060 BSPBio_002901 CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B04 compound treatment 0.176 0.18664 0.5829 0.467 0.4819 1.6145 -0.067 -0.07045 -0.2515 1.1234 0.6476 1589 BSPBio_002902 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B05 compound treatment 0.375 0.38564 1.2043 0.429 0.4439 1.4872 0.4 0.39655 1.4159 2.3714 0.9962 3173860 BSPBio_002903 O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B06 compound treatment 0.438 0.44864 1.4011 0.313 0.3279 1.0986 0.133 0.12955 0.4626 1.7102 0.9297 1581 BSPBio_002904 CNC(=N)NCCCC(N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B07 compound treatment 0.294 0.30464 0.9514 0.421 0.4359 1.4604 -0.187 -0.19045 -0.68 0.9998 0.5344 3174101 BSPBio_002905 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B08 compound treatment 0.0 0.010639 0.0332 -0.444 -0.4291 -1.4376 0.143 0.13955 0.4983 -0.5231 -0.3437 904 BSPBio_002906 NC(=O)CN1CCCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B09 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.071 0.06755 0.2412 0.6843 0.963 1291 BSPBio_002907 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B10 compound treatment -0.267 -0.25636 -0.8006 0.133 0.1479 0.4955 0.188 0.18455 0.6589 0.2043 0.1778 772 BSPBio_002908 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B11 compound treatment 0.267 0.27764 0.867 0.267 0.2819 0.9445 0.188 0.18455 0.6589 1.4263 0.9895 728 BSPBio_002909 Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B12 compound treatment 0.688 0.69864 2.1818 0.688 0.7029 2.3549 0.75 0.74655 2.6656 4.1582 0.9965 973 BSPBio_002910 COc1ccc(cc1)C2C(=O)c3ccccc3C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B13 compound treatment 0.2 0.21064 0.6578 -0.071 -0.056096 -0.1879 -0.067 -0.07045 -0.2515 0.126 0.1729 835 BSPBio_002911 CC(=O)OC1CN2CCC1CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B14 compound treatment 0.2 0.21064 0.6578 0.267 0.2819 0.9445 0.286 0.28255 1.0089 1.5075 0.985 3054972 BSPBio_002912 CC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C2CC1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B15 compound treatment 0.313 0.32364 1.0107 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 0.3375 0.3196 840551 BSPBio_002913 NCCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B16 compound treatment -0.187 -0.17636 -0.5508 -0.067 -0.052096 -0.1745 -0.333 -0.33645 -1.2013 -1.1123 -0.8344 2060304 BSPBio_002914 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B17 compound treatment 0.313 0.32364 1.0107 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 1.1217 0.8109 723 BSPBio_002915 CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B18 compound treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.2 0.19655 0.7018 0.5634 0.662 2060308 BSPBio_002916 C/C(=C/C(=O)O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B19 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 -0.187 -0.19045 -0.68 -0.4645 -0.6647 446 BSPBio_002917 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B20 compound treatment -0.067 -0.056361 -0.176 -0.062 -0.047096 -0.1578 -0.071 -0.07445 -0.2658 -0.3462 -0.9732 2060368 BSPBio_002918 CNC(Cc1c[nH]c2ccccc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B21 compound treatment -0.267 -0.25636 -0.8006 -0.267 -0.2521 -0.8446 -0.143 -0.14645 -0.5229 -1.2517 -0.9811 847 BSPBio_002919 CC(=CCC/C(=C/CO)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B22 compound treatment 0.071 0.081639 0.2549 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.5933 0.9518 3054980 BSPBio_002920 Nc1ncnc2n(cnc12)C3C[C@H](O)[C@@H](CO)O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B23 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 B24 mock treatment -0.062 -0.051361 -0.1604 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.2928 0.4191 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C01 mock treatment 0.588 0.59864 1.8695 0.0 0.014904 0.0499 0.333 0.32955 1.1767 1.7875 0.809 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C02 mock treatment 0.471 0.48164 1.5041 0.313 0.3279 1.0986 0.059 0.05555 0.1983 1.6172 0.8634 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C03 compound treatment 0.059 0.069639 0.2175 0.294 0.3089 1.0349 0.0 -0.0034497 -0.0123 0.716 0.677 3078456 BSPBio_002921 CC(=CCC[C@](C)(O)C1CCC(=CC1)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C04 compound treatment 0.059 0.069639 0.2175 -0.053 -0.038096 -0.1276 0.2 0.19655 0.7018 0.4571 0.6129 1000123 BSPBio_002922 CC(=O)OCC(=O)[C@@]1(O)[C@@H](CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C05 compound treatment 1.0 1.0106 3.1561 0.0 0.014904 0.0499 0.188 0.18455 0.6589 2.2315 0.692 2060492 BSPBio_002923 C[C@H]1C[C@@H](O)[C@]2(O)[C@@]31CC(=O)[C@@](C)(O)[C@]2(C)COC(=O)C3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C06 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.1879 -0.6763 1061 BSPBio_002924 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C07 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.3636 0.5061 2060268 BSPBio_002925 C[C@@H]1CC[C@]2(CCC3(C)[C@]4(OC2=O)C=CC5[C@@]6(C)CCC(=O)C(C)(C)C6CC[C@]53C)C4[C@H]1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C08 compound treatment 0.188 0.19864 0.6203 0.25 0.2649 0.8875 -0.067 -0.07045 -0.2515 0.7253 0.6525 1000 BSPBio_002926 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C09 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 2060202 BSPBio_002927 CC1(C)CC2C1CCC3(C)OC2(C)CCC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C10 compound treatment 0.125 0.13564 0.4236 0.125 0.1399 0.4687 0.133 0.12955 0.4626 0.7822 0.999 437 BSPBio_002928 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C11 compound treatment 0.667 0.67764 2.1162 0.667 0.6819 2.2846 0.533 0.52955 1.8908 3.6324 0.9971 1050577 BSPBio_002929 COC(=O)Oc1ccccc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C12 compound treatment 0.046 0.056639 0.1769 0.118 0.1329 0.4453 0.063 0.05955 0.2126 0.482 0.9195 1005 BSPBio_002930 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C13 compound treatment -0.118 -0.10736 -0.3353 0.4 0.4149 1.3901 -0.25 -0.25345 -0.905 0.0865 0.0511 2060073 BSPBio_002931 CC(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C14 compound treatment -0.176 -0.16536 -0.5164 -0.059 -0.044096 -0.1477 0.063 0.05955 0.2126 -0.2607 -0.4513 3079225 BSPBio_002932 OC(=O)CCC1NCC2CC1CN3CCCCC23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C15 compound treatment -0.375 -0.36436 -1.1379 -0.105 -0.090096 -0.3018 -0.2 -0.20345 -0.7264 -1.2506 -0.9041 1020994 BSPBio_002933 COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C16 compound treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.067 0.06355 0.2269 -0.1663 -0.3682 1053 BSPBio_002934 COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C17 compound treatment 0.188 0.19864 0.6203 -0.187 -0.1721 -0.5766 -0.125 -0.12845 -0.4586 -0.2395 -0.2487 2069261 BSPBio_002935 COc1cc2OCC3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)C3c2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C18 compound treatment -0.158 -0.14736 -0.4602 -0.222 -0.2071 -0.6938 -0.059 -0.06245 -0.223 -0.795 -0.9224 1012 BSPBio_002936 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C19 compound treatment -0.118 -0.10736 -0.3353 0.125 0.1399 0.4687 -0.062 -0.06545 -0.2337 -0.0579 -0.0931 2069239 BSPBio_002937 Cc1cc(O)c2C(=O)c3c(O)c(C)cc(O)c3C(=O)c2c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C20 compound treatment 0.438 0.44864 1.4011 0.438 0.4529 1.5174 0.267 0.26355 0.941 2.2282 0.9818 1012497 BSPBio_002938 NC(Cc1c[nH]c2ccccc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C21 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.067 0.06355 0.2269 -0.0628 -0.1445 2060199 BSPBio_002939 CC1(C)CC2C1CCC3(C)OC2(C)CCC3O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C22 compound treatment -0.133 -0.12236 -0.3821 -0.25 -0.2351 -0.7876 -0.056 -0.05945 -0.2123 -0.7979 -0.8858 911 BSPBio_002940 CCCCCC(C)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C23 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 C24 mock treatment -0.108 -0.097361 -0.304 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.2679 -0.7921 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D01 mock treatment 0.0 0.010639 0.0332 0.375 0.3899 1.3063 0.235 0.23155 0.8268 1.2507 0.8088 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D02 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D03 compound treatment 0.0 0.010639 0.0332 1.0 1.0149 3.4002 -0.375 -0.37845 -1.3513 1.2021 0.3285 2117626 BSPBio_002941 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D04 compound treatment 0.467 0.47764 1.4916 -0.118 -0.1031 -0.3454 0.188 0.18455 0.6589 1.0422 0.6253 1043296 BSPBio_002942 Cc1nccc2c3ccc(O)cc3[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D05 compound treatment 0.778 0.78864 2.4628 0.778 0.7929 2.6565 0.438 0.43455 1.5516 3.8514 0.9773 86 BSPBio_002943 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D06 compound treatment 0.235 0.24564 0.7671 0.111 0.1259 0.4218 0.188 0.18455 0.6589 1.0669 0.9737 1322 BSPBio_002944 COc1cc2ccc(=O)oc2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D07 compound treatment 0.333 0.34364 1.0731 0.158 0.1729 0.5793 -0.059 -0.06245 -0.223 0.8253 0.6657 786 BSPBio_002945 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D08 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.118 0.11455 0.409 0.0714 0.1344 1583 BSPBio_002946 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D09 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.125 0.12155 0.434 0.5404 0.8448 751 BSPBio_002947 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D10 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.313 0.30955 1.1053 0.808 0.7112 767 BSPBio_002948 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D11 compound treatment -0.062 -0.051361 -0.1604 0.063 0.077904 0.261 -0.059 -0.06245 -0.223 -0.0707 -0.1865 706 BSPBio_002949 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D12 compound treatment 0.133 0.14364 0.4486 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.538 0.8047 598 BSPBio_002950 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D13 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.25 -0.25345 -0.905 -0.5862 -0.6369 1241 BSPBio_002951 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D14 compound treatment -0.187 -0.17636 -0.5508 -0.059 -0.044096 -0.1477 0.118 0.11455 0.409 -0.1671 -0.2382 1113841 BSPBio_002952 Oc1ccc2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D15 compound treatment 0.421 0.43164 1.348 0.391 0.4059 1.3599 0.688 0.68455 2.4442 2.9746 0.958 871 BSPBio_002953 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D16 compound treatment 0.375 0.38564 1.2043 0.0 0.014904 0.0499 -0.187 -0.19045 -0.68 0.3315 0.2396 1585 BSPBio_002954 CC(C)c1ccc(C)c2ccc(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D17 compound treatment 0.0 0.010639 0.0332 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.0439 -0.1135 3480067 BSPBio_002955 CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D18 compound treatment -0.118 -0.10736 -0.3353 0.222 0.2369 0.7937 -0.187 -0.19045 -0.68 -0.1279 -0.1166 1010348 BSPBio_002956 OC1=CC(=O)c2ccccc2C1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D19 compound treatment -0.056 -0.045361 -0.1417 -0.05 -0.035096 -0.1176 0.0 -0.0034497 -0.0123 -0.1568 -0.8497 3058009 BSPBio_002957 CCN1CCC(CNC(=O)c2cc(ccc2OC)S(=O)(=O)N)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D20 compound treatment -0.059 -0.048361 -0.151 -0.278 -0.2631 -0.8814 -0.059 -0.06245 -0.223 -0.7248 -0.7864 3054057 BSPBio_002958 CC(=CCC/C(=C/CCC(C)(O)C=C)/C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D21 compound treatment -0.059 -0.048361 -0.151 0.176 0.1909 0.6396 -0.056 -0.05945 -0.2123 0.1595 0.231 1180 BSPBio_002959 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D22 compound treatment 0.0 0.010639 0.0332 -0.118 -0.1031 -0.3454 -0.25 -0.25345 -0.905 -0.7027 -0.725 1009367 BSPBio_002960 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D23 mock treatment 0.125 0.13564 0.4236 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 0.0245 0.0436 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 D24 mock treatment 0.188 0.19864 0.6203 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.5234 0.6786 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E01 mock treatment 0.067 0.077639 0.2425 0.167 0.1819 0.6094 0.214 0.21055 0.7518 0.9259 0.928 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E02 mock treatment -0.067 -0.056361 -0.176 0.071 0.085904 0.2878 0.0 -0.0034497 -0.0123 0.0574 0.1701 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E03 compound treatment 0.476 0.48664 1.5197 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 1.3073 0.77 2060138 BSPBio_002961 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E04 compound treatment 0.267 0.27764 0.867 0.143 0.1579 0.529 0.143 0.13955 0.4983 1.0937 0.9667 824 BSPBio_002962 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E05 compound treatment -0.133 -0.12236 -0.3821 -0.308 -0.2931 -0.982 -0.071 -0.07445 -0.2658 -0.941 -0.8659 2060336 BSPBio_002963 CCOc1cccc(c1)C(=O)c2ccc(O)c(O)c2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E06 compound treatment 0.188 0.19864 0.6203 0.133 0.1479 0.4955 0.133 0.12955 0.4626 0.9113 0.9918 771 BSPBio_002964 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E07 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 2060220 BSPBio_002965 CC/1[C@H]2C[C@@H](C\C1=N/O)C2(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E08 compound treatment -0.333 -0.32236 -1.0067 -0.375 -0.3601 -1.2064 -0.214 -0.21745 -0.7764 -1.726 -0.9848 705 BSPBio_002966 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E09 compound treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 0.071 0.06755 0.2412 0.0508 0.0971 891 BSPBio_002967 CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E10 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1214 BSPBio_002968 CCOC(=O)Nc1c[n+](no1)N2CCOCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E11 compound treatment -0.067 -0.056361 -0.176 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 -0.0559 -0.1731 2060111 BSPBio_002969 COc1cc(O)c(cc1O)C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E12 compound treatment 0.188 0.19864 0.6203 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.4093 0.4919 1227 BSPBio_002970 NCCCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E13 compound treatment 0.0 0.010639 0.0332 0.083 0.097904 0.328 0.214 0.21055 0.7518 0.6426 0.7828 2060222 BSPBio_002971 C/C/1=C\CCC(=O)C2CC(C)(C)C2CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E14 compound treatment 0.533 0.54364 1.6977 0.071 0.085904 0.2878 0.467 0.46355 1.6551 2.1019 0.8801 1091345 BSPBio_002972 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E15 compound treatment -0.091 -0.080361 -0.251 -0.3 -0.2851 -0.9552 -0.143 -0.14645 -0.5229 -0.9982 -0.8933 3059164 BSPBio_002973 CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E16 compound treatment 0.133 0.14364 0.4486 0.211 0.2259 0.7568 0.214 0.21055 0.7518 1.13 0.9765 1403 BSPBio_002974 COC(=O)C1=CCCN(C)C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E17 compound treatment 0.286 0.29664 0.9264 0.071 0.085904 0.2878 0.154 0.15055 0.5375 1.0114 0.9119 2060195 BSPBio_002975 CC1(C)CC23C1CCC3(C)C(O)CCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E18 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.5956 0.7561 861 BSPBio_002976 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E19 compound treatment 0.125 0.13564 0.4236 0.071 0.085904 0.2878 0.143 0.13955 0.4983 0.6984 0.9774 2060200 BSPBio_002977 CC12CCC3C(CC3(C)C)C(C)(O)CCC2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E20 compound treatment 0.2 0.21064 0.6578 0.286 0.3009 1.0081 0.286 0.28255 1.0089 1.5443 0.9832 2081029 BSPBio_002978 CN/C(=N\C#N)/NCCSCc1nc[nH]c1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E21 compound treatment 0.267 0.27764 0.867 0.067 0.081904 0.2744 0.143 0.13955 0.4983 0.9467 0.9129 2060046 BSPBio_002979 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@]4(C)O[C@]43[C@H]2OC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E22 compound treatment 0.063 0.073639 0.23 0.333 0.3479 1.1656 0.143 0.13955 0.4983 1.0934 0.8487 949 BSPBio_002980 OC(=O)c1cc(O)c2ccccc2n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E23 mock treatment -0.25 -0.23936 -0.7475 0.059 0.073904 0.2476 -0.067 -0.07045 -0.2515 -0.4338 -0.5248 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 E24 mock treatment 0.2 0.21064 0.6578 -0.118 -0.1031 -0.3454 0.063 0.05955 0.2126 0.3031 0.3922 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F01 mock treatment 0.25 0.26064 0.8139 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 0.0879 0.0911 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F02 mock treatment 0.2 0.21064 0.6578 0.214 0.2289 0.7669 0.2 0.19655 0.7018 1.2277 0.998 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F03 compound treatment 0.063 0.073639 0.23 0.095 0.1099 0.3682 0.313 0.30955 1.1053 0.9835 0.8282 1509 BSPBio_002981 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F04 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.4126 0.8421 1002002 BSPBio_002982 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F05 compound treatment 0.188 0.19864 0.6203 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 1.024 0.7755 887 BSPBio_002983 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F06 compound treatment -0.125 -0.11436 -0.3571 -0.214 -0.1991 -0.667 0.0 -0.0034497 -0.0123 -0.5984 -0.7908 3174608 BSPBio_002984 COC1C(O)C(O)C(O)[C@@H](O)C1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F07 compound treatment 0.286 0.29664 0.9264 0.143 0.1579 0.529 0.143 0.13955 0.4983 1.128 0.958 1094 BSPBio_002985 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F08 compound treatment 0.067 0.077639 0.2425 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4294 0.9968 2060409 BSPBio_002986 N[C@@H](CCCNC(=N)NC(CCC(=O)O)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F09 compound treatment 0.071 0.081639 0.2549 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.0883 -0.1876 826 BSPBio_002987 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F10 compound treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 0.0319 0.0811 1255 BSPBio_002988 NC(=O)c1ccc(cc1Cl)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F11 compound treatment -0.267 -0.25636 -0.8006 -0.267 -0.2521 -0.8446 0.0 -0.0034497 -0.0123 -0.957 -0.8223 684 BSPBio_002989 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]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.209 -0.691 866 BSPBio_002990 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F13 compound treatment 0.188 0.19864 0.6203 0.063 0.077904 0.261 -0.067 -0.07045 -0.2515 0.3636 0.5061 3059433 BSPBio_002991 CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F14 compound treatment 0.133 0.14364 0.4486 0.143 0.1579 0.529 -0.067 -0.07045 -0.2515 0.4192 0.5682 1246 BSPBio_002992 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F15 compound treatment 0.188 0.19864 0.6203 0.773 0.7879 2.6397 0.067 0.06355 0.2269 2.0132 0.7398 773 BSPBio_002993 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F16 compound treatment 0.2 0.21064 0.6578 0.143 0.1579 0.529 -0.071 -0.07445 -0.2658 0.5317 0.6008 1424 BSPBio_002994 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F17 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.467 0.46355 1.6551 0.9876 0.5878 782 BSPBio_002995 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@@]2(O1)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F18 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 775 BSPBio_002996 NCC(O)CC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F19 compound treatment 0.2 0.21064 0.6578 -0.211 -0.1961 -0.657 -0.174 -0.17745 -0.6336 -0.3653 -0.3247 3078281 BSPBio_002997 C[C@H]1OC(C(O)[C@@H]1O)n2cc(F)c(=O)[nH]c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F20 compound treatment -0.176 -0.16536 -0.5164 -0.067 -0.052096 -0.1745 -0.176 -0.17945 -0.6407 -0.7688 -0.9139 1263 BSPBio_002998 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F21 compound treatment 0.4 0.41064 1.2824 0.6 0.6149 2.0601 0.6 0.59655 2.13 3.1595 0.9785 1187 BSPBio_002999 C[C@@]12CCC3C(CCc4cc(OS(=O)(=O)O)ccc34)C2CC[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F22 compound treatment 0.071 0.081639 0.2549 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.4262 0.7646 1324 BSPBio_003000 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F23 mock treatment 0.133 0.14364 0.4486 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 0.4253 0.6371 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 F24 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G01 mock treatment -0.062 -0.051361 -0.1604 -0.286 -0.2711 -0.9082 -0.187 -0.19045 -0.68 -1.0096 -0.8811 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G02 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.0267 0.0804 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G03 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.5113 0.8616 1031842 BSPBio_003001 CC(=O)Oc1ccc(O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G04 compound treatment -0.437 -0.42636 -1.3315 -0.278 -0.2631 -0.8814 -0.4 -0.40345 -1.4405 -2.1093 -0.9808 3198646 BSPBio_003002 COc1c2occc2cc3c(=O)c-4c(COc5cc6OCOc6cc54)oc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G05 compound treatment -0.118 -0.10736 -0.3353 -0.176 -0.1611 -0.5397 0.053 0.04955 0.1769 -0.403 -0.6111 3054634 BSPBio_003003 COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3oc(=O)c(c(O)c13)c4ccc(O)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G06 compound treatment 0.316 0.32664 1.0201 -0.087 -0.072096 -0.2415 0.0 -0.0034497 -0.0123 0.4424 0.422 362 BSPBio_003004 CCN(CC)CC(=O)Nc1c(C)cccc1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G07 compound treatment 0.0 0.010639 0.0332 -0.312 -0.2971 -0.9954 -0.062 -0.06545 -0.2337 -0.6904 -0.6749 1114909 BSPBio_003005 COc1cc(CC=C)ccc1OC(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G08 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.1719 -0.5066 988 BSPBio_003006 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G09 compound treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 4.429 4.4256 6.1092 3.3435 0.5469 2060204 BSPBio_003007 CC(=O)OC1CC(C)(C)C2CCC3(C)CC12CCC3OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G10 compound treatment 0.067 0.077639 0.2425 -0.062 -0.047096 -0.1578 -0.062 -0.06545 -0.2337 -0.086 -0.2314 898 BSPBio_003008 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G11 compound treatment 0.0 0.010639 0.0332 0.05 0.064904 0.2174 0.2 0.19655 0.7018 0.5499 0.7477 2060053 BSPBio_003009 COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3oc(=O)c(c(OC(=O)C)c13)c4ccc(OC(=O)C)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G12 compound treatment 0.125 0.13564 0.4236 -0.118 -0.1031 -0.3454 0.125 0.12155 0.434 0.2957 0.4237 993 BSPBio_003010 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G13 compound treatment 0.063 0.073639 0.23 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 0.0249 0.0861 3055370 BSPBio_003011 COC(=O)c1c(C)c2Oc3c(Cl)c(OC(=O)C)c(Cl)c(C)c3C(=O)Oc2cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G14 compound treatment 0.25 0.26064 0.8139 0.063 0.077904 0.261 -0.294 -0.29745 -1.0621 0.0074 0.0055 1017 BSPBio_003012 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G15 compound treatment -0.051 -0.040361 -0.126 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.0788 0.3126 2060314 BSPBio_003013 COC(=O)c1c(C)c2Oc3c(Cl)c(OC)c(Cl)c(C)c3C(=O)Oc2c(C)c1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G16 compound treatment 0.176 0.18664 0.5829 0.167 0.1819 0.6094 0.467 0.46355 1.6551 1.644 0.885 1034 BSPBio_003014 CC(=O)N[C@@H](CCC(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G17 compound treatment 0.0 0.010639 0.0332 0.063 0.077904 0.261 0.053 0.04955 0.1769 0.272 0.8579 2060119 BSPBio_003015 CC(C)c1c(O)c(cc2c1CCC3C(C)(C)CCC[C@@]32C)c4cc5c(CCC6C(C)(C)CCC[C@@]65C)c(C(C)C)c4O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G18 compound treatment 0.333 0.34364 1.0731 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.899 0.7759 1022 BSPBio_003016 COc1cc(OC)c2ccc(=O)oc2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G19 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.3804 0.7751 2060081 BSPBio_003017 CC(=CCc1c(O)cc(C)oc1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G20 compound treatment 0.059 0.069639 0.2175 0.125 0.1399 0.4687 -0.125 -0.12845 -0.4586 0.1314 0.1902 1225 BSPBio_003018 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G21 compound treatment -0.125 -0.11436 -0.3571 0.063 0.077904 0.261 0.067 0.06355 0.2269 0.0755 0.1519 2060219 BSPBio_003019 CC(=O)OC/1CCC(=C)[C@H]2CC(C)(C)[C@@H]2C\C=C1/C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G22 compound treatment 0.067 0.077639 0.2425 -0.187 -0.1721 -0.5766 -0.133 -0.13645 -0.4872 -0.4742 -0.5981 987 BSPBio_003020 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G23 mock treatment -0.067 -0.056361 -0.176 -0.05 -0.035096 -0.1176 -0.062 -0.06545 -0.2337 -0.3044 -0.9655 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 G24 mock treatment 0.063 0.073639 0.23 -0.125 -0.1101 -0.3689 0.0 -0.0034497 -0.0123 -0.0873 -0.2008 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H01 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.063 0.05955 0.2126 0.1708 0.773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H02 mock treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.0409 0.668 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H03 compound treatment 1.235 1.2456 3.4972 0.783 0.7979 2.6732 0.933 0.92955 3.319 5.4787 0.9938 2060367 BSPBio_003021 CS(=O)(=O)CCCCN=C=S 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H04 compound treatment 0.056 0.066639 0.2081 0.222 0.2369 0.7937 0.125 0.12155 0.434 0.829 0.8931 1314 BSPBio_003022 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H05 compound treatment -0.056 -0.045361 -0.1417 -0.111 -0.096096 -0.3219 0.063 0.05955 0.2126 -0.1449 -0.3526 1076 BSPBio_003023 Cc1cccc(C)c1NC2=NCCCS2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H06 compound treatment 0.176 0.18664 0.5829 -0.111 -0.096096 -0.3219 0.188 0.18455 0.6589 0.5311 0.5669 1328 BSPBio_003024 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H07 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 -0.2997 -0.7278 196 BSPBio_003025 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H08 compound treatment -0.056 -0.045361 -0.1417 0.167 0.1819 0.6094 0.0 -0.0034497 -0.0123 0.263 0.4202 1031 BSPBio_003026 COc1ccc(cc1)C(=O)N2CCCC2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H09 compound treatment -0.056 -0.045361 -0.1417 -0.111 -0.096096 -0.3219 0.118 0.11455 0.409 -0.0315 -0.0584 1277 BSPBio_003027 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)C(CCC7C6C[C@@H](O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H10 compound treatment 0.0 0.010639 0.0332 -0.294 -0.2791 -0.9351 -0.174 -0.17745 -0.6336 -0.8865 -0.7845 3174106 BSPBio_003028 CN(C)CCCO[C@H]1[C@H](OC2OC(C)(C)O[C@H]12)C(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H11 compound treatment 0.125 0.13564 0.4236 0.059 0.073904 0.2476 0.188 0.18455 0.6589 0.768 0.9348 821 BSPBio_003029 O=C1NS(=O)(=O)c2ccccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H12 compound treatment -0.125 -0.11436 -0.3571 -0.353 -0.3381 -1.1327 -0.125 -0.12845 -0.4586 -1.125 -0.8836 818 BSPBio_003030 CCC1(CC)C(=O)NC=CC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H13 compound treatment 0.0 0.010639 0.0332 0.176 0.1909 0.6396 -0.062 -0.06545 -0.2337 0.2535 0.3719 1122 BSPBio_003031 N(=Nc1ccccc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H14 compound treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 0.059 0.05555 0.1983 -0.0773 -0.1783 1339 BSPBio_003032 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H15 compound treatment 0.235 0.24564 0.7671 0.526 0.5409 1.8122 0.438 0.43455 1.5516 2.385 0.9517 3173631 BSPBio_003033 Oc1c(oc2ccc3occc3c2c1=O)c4ccccc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H16 compound treatment 0.421 0.43164 1.348 0.0 0.014904 0.0499 0.188 0.18455 0.6589 1.1875 0.791 3202 BSPBio_003034 COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H17 compound treatment 0.111 0.12164 0.3799 -0.136 -0.1211 -0.4057 0.118 0.11455 0.409 0.2212 0.3206 1036 BSPBio_003035 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H18 compound treatment 0.176 0.18664 0.5829 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.4799 0.7768 917 BSPBio_003036 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H19 compound treatment -0.056 -0.045361 -0.1417 -0.053 -0.038096 -0.1276 0.0 -0.0034497 -0.0123 -0.1626 -0.8509 1209 BSPBio_003037 CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H20 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 -0.2764 -0.5327 955 BSPBio_003038 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H21 compound treatment 0.105 0.11564 0.3611 0.111 0.1259 0.4218 0.118 0.11455 0.409 0.6882 0.9978 1231 BSPBio_003039 CC(C)C[C@H](NC(=O)C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H22 compound treatment -0.056 -0.045361 -0.1417 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.1817 0.371 850 BSPBio_003040 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H23 mock treatment -0.062 -0.051361 -0.1604 0.25 0.2649 0.8875 0.059 0.05555 0.1983 0.5343 0.5786 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 H24 mock treatment -0.125 -0.11436 -0.3571 -0.118 -0.1031 -0.3454 -0.118 -0.12145 -0.4336 -0.656 -0.9947 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I01 mock treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 0.071 0.06755 0.2412 -0.0706 -0.1467 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I02 mock treatment 0.125 0.13564 0.4236 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 0.1289 0.2781 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I03 compound treatment -0.261 -0.25036 -0.7819 -0.156 -0.1411 -0.4727 -0.118 -0.12145 -0.4336 -0.9747 -0.9638 2069228 BSPBio_003041 COc1ccc2oc3ccccc3c(=O)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I04 compound treatment 0.067 0.077639 0.2425 0.133 0.1479 0.4955 -0.071 -0.07445 -0.2658 0.2726 0.4452 2060457 BSPBio_003042 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I05 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.214 0.21055 0.7518 0.6029 0.7617 2060270 BSPBio_003043 CC(C)c1ccc2c(CCC3C(C)(CCCC32C)C(=O)N)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I06 compound treatment 0.267 0.27764 0.867 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.7978 0.8475 1651081 BSPBio_003044 COc1cc(O)c2c(=O)c(coc2c1)c3ccc(O)cc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I07 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.071 0.06755 0.2412 0.4454 0.9965 2060116 BSPBio_003045 CCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I08 compound treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 3058615 BSPBio_003046 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I09 compound treatment 0.067 0.077639 0.2425 0.214 0.2289 0.7669 0.0 -0.0034497 -0.0123 0.5756 0.7156 3053889 BSPBio_003047 C[C@@H]1CC[C@H]2C(C)(C)C3CC12CC[C@@]3(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I10 compound treatment 0.188 0.19864 0.6203 -0.067 -0.052096 -0.1745 -0.067 -0.07045 -0.2515 0.1121 0.1621 1193 BSPBio_003048 CCOc1ccc(NC(=O)C)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I11 compound treatment 0.125 0.13564 0.4236 0.111 0.1259 0.4218 0.133 0.12955 0.4626 0.7552 0.9991 2060382 BSPBio_003049 C/C/1=C\CC(C)(C)\C=C\CC2(C)OC2CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I12 compound treatment -0.2 -0.18936 -0.5914 -0.471 -0.4561 -1.5281 -0.2 -0.20345 -0.7264 -1.643 -0.9167 1087 BSPBio_003050 Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I13 compound treatment 0.0 0.010639 0.0332 -0.154 -0.1391 -0.466 -0.071 -0.07445 -0.2658 -0.4033 -0.7504 1156 BSPBio_003051 OC(=O)c1cc(O)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I14 compound treatment -0.133 -0.12236 -0.3821 0.154 0.1689 0.5659 -0.143 -0.14645 -0.5229 -0.1958 -0.2277 1146 BSPBio_003052 Nc1ccc(cc1)S(=O)(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I15 compound treatment -0.175 -0.16436 -0.5133 -0.118 -0.1031 -0.3454 0.24 0.23655 0.8446 -0.0081 -0.0078 74 BSPBio_003053 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I16 compound treatment -0.059 -0.048361 -0.151 0.133 0.1479 0.4955 0.0 -0.0034497 -0.0123 0.1918 0.3701 737 BSPBio_003054 c1nc(cs1)c2nc3ccccc3[nH]2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I17 compound treatment -0.067 -0.056361 -0.176 -0.235 -0.2201 -0.7374 0.071 0.06755 0.2412 -0.3881 -0.4878 1010251 BSPBio_003055 O=C(Nc1ccccc1)Nc2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I18 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1008060 BSPBio_003056 C1CCc2nnnn2CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I19 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 0.067 0.06355 0.2269 0.4372 0.9948 2060272 BSPBio_003057 CC1CCC2C(CC2(C)C)C(=C)CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I20 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.071 0.06755 0.2412 0.1873 0.7535 2060265 BSPBio_003058 COC(=O)CCC(C)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I21 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.143 0.13955 0.4983 1.2039 0.977 2060379 BSPBio_003059 COc1ccc(cc1)c2coc3c(OC)c(OC)ccc3c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I22 compound treatment 0.133 0.14364 0.4486 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.5549 0.8586 2060267 BSPBio_003060 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I23 mock treatment 0.067 0.077639 0.2425 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.0665 -0.1576 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 I24 mock treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.1617 0.6524 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J01 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.524 0.8611 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J02 mock treatment -0.062 -0.051361 -0.1604 -0.294 -0.2791 -0.9351 -0.067 -0.07045 -0.2515 -0.7777 -0.7924 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J03 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.3414 0.4731 404 BSPBio_003061 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J04 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 1413 BSPBio_003062 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J05 compound treatment -0.125 -0.11436 -0.3571 0.067 0.081904 0.2744 0.133 0.12955 0.4626 0.2193 0.3397 1000129 BSPBio_003063 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J06 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.3151 0.6755 1433 BSPBio_003064 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J07 compound treatment 2.353 2.3636 4.5093 0.85 0.8649 2.8977 0.92 0.91655 3.2726 6.1659 0.9818 BSPBio_003065 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J08 compound treatment 1.889 1.8996 4.1755 0.595 0.6099 2.0434 0.172 0.16855 0.6018 3.9379 0.8401 900 BSPBio_003066 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J09 compound treatment 0.0 0.010639 0.0332 0.267 0.2819 0.9445 0.067 0.06355 0.2269 0.6955 0.7156 1498 BSPBio_003067 OC(=O)P(=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J10 compound treatment -0.143 -0.13236 -0.4134 0.0 0.014904 0.0499 -0.067 -0.07045 -0.2515 -0.355 -0.7299 801 BSPBio_003068 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J11 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 0.0 -0.0034497 -0.0123 -0.0887 -0.498 112 BSPBio_003069 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J12 compound treatment -0.087 -0.076361 -0.2385 0.118 0.1329 0.4453 -0.106 -0.10945 -0.3908 -0.1062 -0.1663 1054 BSPBio_003070 CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J13 compound treatment 0.313 0.32364 1.0107 0.2 0.2149 0.72 0.267 0.26355 0.941 1.5425 0.9905 1604 BSPBio_003071 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J14 compound treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.2 0.19655 0.7018 0.8086 0.9244 716 BSPBio_003072 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J15 compound treatment 0.882 0.89264 2.7876 2.2 2.2149 4.739 1.0 0.99655 3.5582 6.3998 0.9772 1258 BSPBio_003073 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J16 compound treatment 0.267 0.27764 0.867 -0.2 -0.1851 -0.6201 0.286 0.28255 1.0089 0.725 0.494 3000787 BSPBio_003074 [O-][N+](=O)c1ccc(cc1)c2ccc(/C=N/N3CC(=O)NC3=O)o2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J17 compound treatment 0.063 0.073639 0.23 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.4222 0.9961 1603 BSPBio_003075 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J18 compound treatment -0.187 -0.17636 -0.5508 -0.286 -0.2711 -0.9082 -0.214 -0.21745 -0.7764 -1.2906 -0.9809 1063 BSPBio_003076 CC(CNCCc1ccc(O)c(O)c1)Cc2cccc(O)c2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J19 compound treatment 0.2 0.21064 0.6578 0.2 0.2149 0.72 0.143 0.13955 0.4983 1.0831 0.989 3471107 BSPBio_003077 NC(=O)c1cc[n+](CC2=C(N3C(SC2)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J20 compound treatment 0.067 0.077639 0.2425 -0.2 -0.1851 -0.6201 0.133 0.12955 0.4626 0.049 0.0605 1091 BSPBio_003078 CCc1cn(C2OCC(O)C2CO)c(=O)nc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J21 compound treatment 0.0 0.010639 0.0332 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.7019 0.8196 1266 BSPBio_003079 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J22 compound treatment 0.667 0.67764 2.1162 0.6 0.6149 2.0601 0.2 0.19655 0.7018 2.8164 0.9278 1048 BSPBio_003080 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J23 mock treatment 0.0 0.010639 0.0332 -0.133 -0.1181 -0.3957 0.0 -0.0034497 -0.0123 -0.2164 -0.5447 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 J24 mock treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 -0.187 -0.19045 -0.68 -0.1028 -0.1244 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K01 mock treatment 0.412 0.42264 1.3199 1.704 1.7189 4.3169 -0.062 -0.06545 -0.2337 3.1194 0.6901 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K02 mock treatment 0.063 0.073639 0.23 -0.187 -0.1721 -0.5766 -0.125 -0.12845 -0.4586 -0.4649 -0.6024 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K03 compound treatment -0.052 -0.041361 -0.1292 0.056 0.070904 0.2376 0.125 0.12155 0.434 0.3131 0.6124 2060103 BSPBio_003081 COc1ccc2C(=O)[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc2c1CC=C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K04 compound treatment 0.176 0.18664 0.5829 -0.059 -0.044096 -0.1477 0.067 0.06355 0.2269 0.3822 0.5947 3177457 BSPBio_003082 CC(CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K05 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.2333 -0.4752 2060256 BSPBio_003083 CC(=CC1C(CO)C1(C)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K06 compound treatment 0.857 0.86764 2.7095 0.364 0.3789 1.2694 0.529 0.52555 1.8765 3.3807 0.9572 3172708 BSPBio_003084 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)C(C)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K07 compound treatment -0.056 -0.045361 -0.1417 0.0 0.014904 0.0499 0.125 0.12155 0.434 0.1976 0.4303 2060041 BSPBio_003085 COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K08 compound treatment -0.176 -0.16536 -0.5164 -0.118 -0.1031 -0.3454 -0.125 -0.12845 -0.4586 -0.7624 -0.9872 1275107 BSPBio_003086 C1Cc2c(CN1)[nH]c3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K09 compound treatment 0.125 0.13564 0.4236 -0.062 -0.047096 -0.1578 0.133 0.12955 0.4626 0.4205 0.6502 2060099 BSPBio_003087 Oc1cc(O)c2c(=O)c(coc2c1)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K10 compound treatment -0.133 -0.12236 -0.3821 -0.067 -0.052096 -0.1745 0.133 0.12955 0.4626 -0.0543 -0.0869 2060276 BSPBio_003088 C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]4(O[C@@H]6OC(=O)[C@H](O)[C@@]63[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K11 compound treatment -0.187 -0.17636 -0.5508 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 -0.1744 -0.2861 3053888 BSPBio_003089 CC(=CCC[C@](C)(OC(=O)C)C1CCC(=CC1)C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K12 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.2827 0.6014 3174369 BSPBio_003090 C[C@H]1OC(C[C@H](O)C1O)O[C@@H]2[C@@H](C)OC(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]6C5CC[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K13 compound treatment -0.111 -0.10036 -0.3134 0.25 0.2649 0.8875 0.133 0.12955 0.4626 0.5985 0.5707 2060274 BSPBio_003091 CC(C)C1CC=C(C)C2CC(=O)C(=CC12)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K14 compound treatment -0.125 -0.11436 -0.3571 -0.111 -0.096096 -0.3219 -0.25 -0.25345 -0.905 -0.9145 -0.8924 2880 BSPBio_003092 N[C@@H](CCC(=O)N)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K15 compound treatment 0.059 0.069639 0.2175 0.105 0.1199 0.4017 0.188 0.18455 0.6589 0.7379 0.9203 2060152 BSPBio_003093 CC(=O)O[C@@H]1CC2C(C)(C)C=CC(=O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K16 compound treatment -0.187 -0.17636 -0.5508 -0.118 -0.1031 -0.3454 0.0 -0.0034497 -0.0123 -0.5245 -0.8067 752 BSPBio_003094 CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K17 compound treatment -0.944 -0.93336 -2.9148 -0.95 -0.9351 -3.1328 -0.75 -0.75345 -2.6902 -5.0448 -0.9981 1151 BSPBio_003095 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K18 compound treatment 7.905 7.9156 5.9727 4.083 4.0979 5.6504 6.444 6.4406 6.588 10.5142 0.998 43 BSPBio_003096 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K19 compound treatment -0.118 -0.10736 -0.3353 -0.059 -0.044096 -0.1477 -0.067 -0.07045 -0.2515 -0.4241 -0.9543 1398 BSPBio_003097 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K20 compound treatment 0.0 0.010639 0.0332 0.125 0.1399 0.4687 0.063 0.05955 0.2126 0.4126 0.7999 2069275 BSPBio_003098 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@@]3(C)C4CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)C32)C(=O)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)[C@H](O)[C@H]6O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K21 compound treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.518 0.782 1052459 BSPBio_003099 COc1c2ccoc2cc3oc(C)cc(=O)c13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K22 compound treatment -0.067 -0.056361 -0.176 -0.067 -0.052096 -0.1745 -0.062 -0.06545 -0.2337 -0.3373 -0.9901 1130 BSPBio_003100 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K23 mock treatment -0.125 -0.11436 -0.3571 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.0573 0.0972 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 K24 mock treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 0.0 -0.0034497 -0.0123 0.2763 0.7939 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L01 mock treatment -0.059 -0.048361 -0.151 -0.056 -0.041096 -0.1377 0.0 -0.0034497 -0.0123 -0.1738 -0.8489 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L02 mock treatment 0.133 0.14364 0.4486 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.4243 0.6615 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L03 compound treatment 0.167 0.17764 0.5547 0.5 0.5149 1.7251 0.529 0.52555 1.8765 2.3997 0.9199 1189 BSPBio_003101 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L04 compound treatment 0.313 0.32364 1.0107 -0.176 -0.1611 -0.5397 -0.133 -0.13645 -0.4872 -0.0094 -0.0075 1278 BSPBio_003102 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L05 compound treatment 0.778 0.78864 2.4628 -0.053 -0.038096 -0.1276 0.313 0.30955 1.1053 1.9864 0.735 3173342 BSPBio_003103 CO/N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3ccco3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L06 compound treatment 0.222 0.23264 0.7265 0.053 0.067904 0.2275 0.313 0.30955 1.1053 1.1889 0.8859 1348 BSPBio_003104 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L07 compound treatment 0.1 0.11064 0.3455 0.421 0.4359 1.4604 0.176 0.17255 0.6161 1.3984 0.862 3471725 BSPBio_003105 CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L08 compound treatment 0.0 0.010639 0.0332 -0.043 -0.028096 -0.0941 -0.125 -0.12845 -0.4586 -0.3 -0.6391 766 BSPBio_003106 CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C#C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L09 compound treatment 0.059 0.069639 0.2175 0.294 0.3089 1.0349 0.353 0.34955 1.2481 1.4437 0.8825 999 BSPBio_003107 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L10 compound treatment 0.235 0.24564 0.7671 0.0 0.014904 0.0499 0.882 0.87855 3.1369 2.2828 0.7068 3177517 BSPBio_003108 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L11 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.375 0.37155 1.3266 0.5722 0.4154 1635952 BSPBio_003109 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L12 compound treatment 0.125 0.13564 0.4236 -0.059 -0.044096 -0.1477 0.125 0.12155 0.434 0.4098 0.6566 1162 BSPBio_003110 Cc1c(NC(=O)c2cccnc2)c(=O)n(c3ccccc3)n1C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 0.059 0.05555 0.1983 0.1625 0.7843 1514 BSPBio_003111 CC1OC1P(=O)(O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L14 compound treatment 0.313 0.32364 1.0107 0.167 0.1819 0.6094 -0.294 -0.29745 -1.0621 0.3222 0.2029 1298 BSPBio_003112 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L15 compound treatment 0.0 0.010639 0.0332 -0.194 -0.1791 -0.6 0.278 0.27455 0.9803 0.2387 0.2076 1067 BSPBio_003113 CO[C@]1(NC(=O)CSCC#N)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L16 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 -0.125 -0.12845 -0.4586 -0.4373 -0.866 3046112 BSPBio_003114 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L17 compound treatment 0.238 0.24864 0.7765 -0.024 -0.0090955 -0.0305 -0.316 -0.31945 -1.1406 -0.2278 -0.1651 3172714 BSPBio_003115 C[n+]1ccccc1/C=N/O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L18 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.059 0.05555 0.1983 0.0542 0.2224 1105 BSPBio_003116 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L19 compound treatment 0.0 0.010639 0.0332 0.211 0.2259 0.7568 0.0 -0.0034497 -0.0123 0.449 0.5926 1323 BSPBio_003117 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L20 compound treatment -0.059 -0.048361 -0.151 -0.158 -0.1431 -0.4794 -0.118 -0.12145 -0.4336 -0.6143 -0.9254 1158 BSPBio_003118 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L21 compound treatment 0.111 0.12164 0.3799 0.0 0.014904 0.0499 0.188 0.18455 0.6589 0.6286 0.8247 1000105 BSPBio_003119 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L22 compound treatment -0.059 -0.048361 -0.151 -0.059 -0.044096 -0.1477 0.176 0.17255 0.6161 0.1832 0.2813 1268 BSPBio_003120 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L23 mock treatment 0.059 0.069639 0.2175 -0.059 -0.044096 -0.1477 -0.062 -0.06545 -0.2337 -0.0947 -0.2691 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 L24 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.176 0.17255 0.6161 0.6291 0.8395 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M01 mock treatment 0.0 0.010639 0.0332 0.071 0.085904 0.2878 -0.067 -0.07045 -0.2515 0.0401 0.1046 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M02 mock treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2663 0.624 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M03 compound treatment 0.471 0.48164 1.5041 0.531 0.5459 1.8289 0.333 0.32955 1.1767 2.6037 0.9847 1445 BSPBio_003121 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]45O)O[C@@]31O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M04 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.143 0.13955 0.4983 0.4493 0.8153 1086 BSPBio_003122 CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M05 compound treatment -0.039 -0.028361 -0.0886 0.037 0.051904 0.1739 0.214 0.21055 0.7518 0.4833 0.6223 1305 BSPBio_003123 CCOC(=O)O[C@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccc(OC)cc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M06 compound treatment 0.143 0.15364 0.4798 -0.071 -0.056096 -0.1879 0.143 0.13955 0.4983 0.4562 0.6364 936 BSPBio_003124 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M07 compound treatment 0.067 0.077639 0.2425 -0.143 -0.1281 -0.4292 0.133 0.12955 0.4626 0.1593 0.2356 1016582 BSPBio_003125 COc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M08 compound treatment -0.267 -0.25636 -0.8006 -0.286 -0.2711 -0.9082 0.077 0.07355 0.2626 -0.835 -0.674 837 BSPBio_003126 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M09 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 0.0 -0.0034497 -0.0123 -0.0964 -0.5042 2060306 BSPBio_003127 C[C@@H](CCOC(=O)C)CCC=C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M10 compound treatment 0.143 0.15364 0.4798 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2987 0.6191 793 BSPBio_003128 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M11 compound treatment -0.533 -0.52236 -1.6313 -0.211 -0.1961 -0.657 -0.429 -0.43245 -1.5441 -2.2126 -0.9454 1003215 BSPBio_003129 CC(C)C1=CC(=O)C(=CC1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M12 compound treatment 0.133 0.14364 0.4486 0.063 0.077904 0.261 0.063 0.05955 0.2126 0.5324 0.9493 852 BSPBio_003130 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M13 compound treatment 0.0 0.010639 0.0332 0.0 0.014904 0.0499 -0.286 -0.28945 -1.0335 -0.5487 -0.53 3174492 BSPBio_003131 CN1[C@H]2CC3CC1C(O)C2O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M14 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.143 0.13955 0.4983 0.5929 0.8428 764 BSPBio_003132 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M15 compound treatment 0.067 0.077639 0.2425 0.071 0.085904 0.2878 -0.071 -0.07445 -0.2658 0.1527 0.3314 3174493 BSPBio_003133 N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M16 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 0.752 0.74855 2.6727 1.8165 0.6711 3045799 BSPBio_003134 NC(=Nc1nc(CSCC/C(=N\S(=O)(=O)N)/N)cs1)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M17 compound treatment 0.267 0.27764 0.867 0.333 0.3479 1.1656 0.0 -0.0034497 -0.0123 1.1664 0.8029 3053891 BSPBio_003135 OC(=O)C/C(=C\C(=O)O)/C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M18 compound treatment 0.0 0.010639 0.0332 0.167 0.1819 0.6094 -0.143 -0.14645 -0.5229 0.0691 0.086 858 BSPBio_003136 OCC(O)CN1CCN(CC1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M19 compound treatment 0.063 0.073639 0.23 0.071 0.085904 0.2878 -0.167 -0.17045 -0.6086 -0.0524 -0.0737 3054971 BSPBio_003137 O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M20 compound treatment -0.2 -0.18936 -0.5914 0.176 0.1909 0.6396 -0.071 -0.07445 -0.2658 -0.1256 -0.1379 805 BSPBio_003138 CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M21 compound treatment 0.0 0.010639 0.0332 -0.125 -0.1101 -0.3689 0.267 0.26355 0.941 0.3495 0.3456 1315 BSPBio_003139 COc1ccc(cc1O)[C@@H]2CC(=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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M22 compound treatment 0.067 0.077639 0.2425 -0.133 -0.1181 -0.3957 -0.071 -0.07445 -0.2658 -0.2419 -0.4524 699 BSPBio_003140 OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M23 mock treatment -0.062 -0.051361 -0.1604 -0.062 -0.047096 -0.1578 -0.125 -0.12845 -0.4586 -0.4485 -0.8779 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 M24 mock treatment 0.0 0.010639 0.0332 -0.333 -0.3181 -1.0657 -0.067 -0.07045 -0.2515 -0.7413 -0.6767 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N01 mock treatment -0.067 -0.056361 -0.176 -0.133 -0.1181 -0.3957 -0.133 -0.13645 -0.4872 -0.6113 -0.9379 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N02 mock treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2926 0.8951 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N03 compound treatment 0.063 0.073639 0.23 0.4 0.4149 1.3901 0.429 0.42555 1.5194 1.8126 0.8747 1009851 BSPBio_003141 O=C1c2ccccc2C(=O)c3ccccc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N04 compound treatment 0.375 0.38564 1.2043 -0.133 -0.1181 -0.3957 0.357 0.35355 1.2624 1.1957 0.6684 1100 BSPBio_003142 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N05 compound treatment 0.125 0.13564 0.4236 0.2 0.2149 0.72 0.133 0.12955 0.4626 0.9273 0.9711 1372 BSPBio_003143 OC(=O)c1cccnc1C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N06 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.0 -0.0034497 -0.0123 0.1705 0.6162 3173346 BSPBio_003144 CC[C@H](C1OC(CC)(C[C@@H]1C)C2CC[C@](O)(CC)[C@H](C)O2)C(=O)C(C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N07 compound treatment 0.2 0.21064 0.6578 -0.133 -0.1181 -0.3957 0.231 0.22755 0.8125 0.6204 0.5551 1477 BSPBio_003145 O=C1O[Pt]OC(=O)C21CCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N08 compound treatment 1.938 1.9486 4.2152 2.067 2.0819 4.6379 2.063 2.0596 4.8958 7.9379 0.9981 3174099 BSPBio_003146 Nc1cccc(c1)C(=C2C=CC(=N)C=C2)c3cccc(N)c3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N09 compound treatment 0.0 0.010639 0.0332 -0.067 -0.052096 -0.1745 -0.133 -0.13645 -0.4872 -0.3629 -0.6997 1475 BSPBio_003147 Cl[Pt]Cl 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N10 compound treatment 0.214 0.22464 0.7015 0.267 0.2819 0.9445 0.0 -0.0034497 -0.0123 0.9432 0.8017 2060469 BSPBio_003148 C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)C)C3(C)C[C@H](O)C2C4(C)C=CC(=O)C=C14 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N11 compound treatment 0.2 0.21064 0.6578 0.188 0.2029 0.6798 0.0 -0.0034497 -0.0123 0.7651 0.8088 1364 BSPBio_003149 OC(=O)/C(=C/c1cccc(O)c1)/C#N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N12 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 -0.065 -0.06845 -0.2444 0.1197 0.253 1535 BSPBio_003150 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N13 compound treatment 0.067 0.077639 0.2425 0.077 0.091904 0.3079 0.0 -0.0034497 -0.0123 0.3106 0.7922 1107 BSPBio_003151 OC(=O)CN1CCNC1=N 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N14 compound treatment 0.0 0.010639 0.0332 0.067 0.081904 0.2744 0.067 0.06355 0.2269 0.3086 0.863 1055 BSPBio_003152 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N15 compound treatment 0.25 0.26064 0.8139 -0.256 -0.2411 -0.8077 0.2 0.19655 0.7018 0.4088 0.304 1142 BSPBio_003153 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N16 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.067 0.06355 0.2269 0.2998 0.8928 1163 BSPBio_003154 Oc1ccc2C[C@H]3N(CC4CC4)CCC5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N17 compound treatment -0.04 -0.029361 -0.0917 -0.067 -0.052096 -0.1745 0.143 0.13955 0.4983 0.134 0.25 3173625 BSPBio_003155 Nc1nc2n(cnc2c(=O)[nH]1)C3C[C@H](O)[C@@H](CO)O3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N18 compound treatment 0.267 0.27764 0.867 0.2 0.2149 0.72 0.133 0.12955 0.4626 1.1833 0.9713 1069 BSPBio_003156 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N19 compound treatment 0.0 0.010639 0.0332 -0.071 -0.056096 -0.1879 -0.133 -0.13645 -0.4872 -0.3706 -0.7083 784 BSPBio_003157 Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N20 compound treatment 0.05 0.060639 0.1894 0.2 0.2149 0.72 0.286 0.28255 1.0089 1.1075 0.8833 1344 BSPBio_003158 CCCC(=O)O[C@@]1(CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N21 compound treatment 0.125 0.13564 0.4236 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.1199 0.2386 2080598 BSPBio_003159 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N22 compound treatment 5.939 5.9496 5.6902 8.886 8.9009 6.5235 6.133 6.1296 6.5294 10.8213 0.998 1135 BSPBio_003160 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N23 mock treatment -0.333 -0.32236 -1.0067 -0.308 -0.2931 -0.982 -0.133 -0.13645 -0.4872 -1.4294 -0.9604 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 N24 mock treatment 0.188 0.19864 0.6203 0.0 0.014904 0.0499 -0.062 -0.06545 -0.2337 0.2521 0.3792 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O01 mock treatment -0.412 -0.40136 -1.2534 0.5 0.5149 1.7251 0.067 0.06355 0.2269 0.4033 0.1881 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O02 mock treatment 0.2 0.21064 0.6578 -0.111 -0.096096 -0.3219 -0.187 -0.19045 -0.68 -0.1987 -0.1988 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O03 compound treatment 0.0 0.010639 0.0332 -0.056 -0.041096 -0.1377 0.133 0.12955 0.4626 0.2068 0.4274 1003823 BSPBio_003161 Cc1occc(=O)c1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O04 compound treatment 0.063 0.073639 0.23 0.063 0.077904 0.261 -0.133 -0.13645 -0.4872 0.0022 0.0036 1172 BSPBio_003162 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O05 compound treatment 0.063 0.073639 0.23 0.0 0.014904 0.0499 -0.071 -0.07445 -0.2658 0.0081 0.0229 3174602 BSPBio_003163 O=c1[nH]cnc2nc[nH]c12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O06 compound treatment 2.588 2.5986 4.6487 1.316 1.3309 3.8746 1.833 1.8296 4.6843 7.6254 0.9964 1036721 BSPBio_003164 Oc1c(oc2ccccc2c1=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O07 compound treatment -0.176 -0.16536 -0.5164 0.0 0.014904 0.0499 0.125 0.12155 0.434 -0.0187 -0.0277 1014978 BSPBio_003165 OCC(O)C(O)C(O)CO 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O08 compound treatment 0.188 0.19864 0.6203 -0.187 -0.1721 -0.5766 0.125 0.12155 0.434 0.2758 0.2899 3100 BSPBio_003166 COc1c2OCOc2cc3CCN(C)Cc13 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O09 compound treatment -0.235 -0.22436 -0.7007 -0.125 -0.1101 -0.3689 -0.267 -0.27045 -0.9657 -1.175 -0.9409 2060293 BSPBio_003167 C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC[C@@]3(C)OC(=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O10 compound treatment 0.0 0.010639 0.0332 0.133 0.1479 0.4955 0.063 0.05955 0.2126 0.428 0.7923 802058 BSPBio_003168 COc1cc(/C=C/C(=O)O)ccc1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O11 compound treatment -0.118 -0.10736 -0.3353 0.0 0.014904 0.0499 0.2 0.19655 0.7018 0.2404 0.3085 1045072 BSPBio_003169 NC(CSCSCC(N)C(=O)O)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O12 compound treatment 0.059 0.069639 0.2175 0.118 0.1329 0.4453 0.067 0.06355 0.2269 0.5136 0.9424 1144 BSPBio_003170 O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O13 compound treatment 0.176 0.18664 0.5829 0.267 0.2819 0.9445 -0.067 -0.07045 -0.2515 0.7366 0.6473 852250 BSPBio_003171 C1CCC(NC1)c2cccnc2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O14 compound treatment -0.437 -0.42636 -1.3315 -0.056 -0.041096 -0.1377 -0.161 -0.16445 -0.5872 -1.1872 -0.8122 1215 BSPBio_003172 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O15 compound treatment -0.2 -0.18936 -0.5914 -0.286 -0.2711 -0.9082 -0.067 -0.07045 -0.2515 -1.011 -0.9087 1235 BSPBio_003173 CCOC(=O)CCCCCCCCCCCCC1CCC=C1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O16 compound treatment 0.294 0.30464 0.9514 0.133 0.1479 0.4955 -0.2 -0.20345 -0.7264 0.416 0.3211 1206 BSPBio_003174 CC(=C)[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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O17 compound treatment -0.062 -0.051361 -0.1604 0.2 0.2149 0.72 0.067 0.06355 0.2269 0.4541 0.5884 2081025 BSPBio_003175 C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O18 compound treatment 0.118 0.12864 0.4017 0.0 0.014904 0.0499 0.0 -0.0034497 -0.0123 0.2537 0.6263 1210 BSPBio_003176 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O19 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 0.083 0.07955 0.284 0.3328 0.8833 3174484 BSPBio_003177 C[C@@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C)C2CCC1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O20 compound treatment 0.267 0.27764 0.867 0.0 0.014904 0.0499 0.133 0.12955 0.4626 0.7965 0.8094 1350 BSPBio_003178 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O21 compound treatment 0.067 0.077639 0.2425 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.1125 -0.2058 1343 BSPBio_003179 COC1=CC(C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)C([C@@]34C)[C@@]2(C)C1=O)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O22 compound treatment 6.882 6.8926 5.8405 2.125 2.1399 4.6829 4.175 4.1716 6.0265 9.5551 0.9942 1000104 BSPBio_003180 Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O23 mock treatment -0.133 -0.12236 -0.3821 0.0 0.014904 0.0499 -0.133 -0.13645 -0.4872 -0.4731 -0.7616 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 O24 mock treatment -0.062 -0.051361 -0.1604 -0.176 -0.1611 -0.5397 -0.062 -0.06545 -0.2337 -0.5391 -0.8844 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P01 mock treatment 0.0 0.010639 0.0332 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.0732 -0.482 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P02 mock treatment 0.313 0.32364 1.0107 0.176 0.1909 0.6396 -0.059 -0.06245 -0.223 0.8241 0.6773 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P03 compound treatment 0.167 0.17764 0.5547 -0.056 -0.041096 -0.1377 0.118 0.11455 0.409 0.4769 0.6786 3684 BSPBio_003181 OC(=O)C1=CCCNC1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P04 compound treatment 0.471 0.48164 1.5041 0.053 0.067904 0.2275 0.176 0.17255 0.6161 1.3554 0.8259 1242 BSPBio_003182 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P05 compound treatment 0.111 0.12164 0.3799 -0.4 -0.3851 -1.2902 0.0 -0.0034497 -0.0123 -0.5327 -0.396 2575 BSPBio_003183 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P06 compound treatment 0.0 0.010639 0.0332 -0.211 -0.1961 -0.657 -0.059 -0.06245 -0.223 -0.4889 -0.7038 1342 BSPBio_003184 CN(C)C(=S)SSC(=S)N(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P07 compound treatment -0.111 -0.10036 -0.3134 -0.087 -0.072096 -0.2415 -0.062 -0.06545 -0.2337 -0.4553 -0.9908 725 BSPBio_003185 CC(=C)[C@@H]1CCC(=CC1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P08 compound treatment -0.059 -0.048361 -0.151 0.0 0.014904 0.0499 0.176 0.17255 0.6161 0.2973 0.4673 3172968 BSPBio_003186 CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P09 compound treatment -0.167 -0.15636 -0.4883 0.118 0.1329 0.4453 0.059 0.05555 0.1983 0.0897 0.13 1325 BSPBio_003187 NC1(CCCC1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P10 compound treatment 0.0 0.010639 0.0332 -0.176 -0.1611 -0.5397 0.059 0.05555 0.1983 -0.1779 -0.3089 1410 BSPBio_003188 S=P(N1CC1)(N2CC2)N3CC3 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P11 compound treatment -0.118 -0.10736 -0.3353 0.059 0.073904 0.2476 0.063 0.05955 0.2126 0.0721 0.1542 1923 BSPBio_003189 NC1(CC1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P12 compound treatment -0.062 -0.051361 -0.1604 0.0 0.014904 0.0499 -0.056 -0.05945 -0.2123 -0.1863 -0.6883 914 BSPBio_003190 OC[C@H]1O[C@@H](OC2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24)[C@H](O)[C@@H](O)[C@@H]1O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P13 compound treatment -0.4 -0.38936 -1.2159 -0.187 -0.1721 -0.5766 0.067 0.06355 0.2269 -0.9039 -0.6623 829 BSPBio_003191 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 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P14 compound treatment 0.294 0.30464 0.9514 -0.059 -0.044096 -0.1477 0.111 0.10755 0.384 0.6857 0.6615 913 BSPBio_003192 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2ccc(=O)[nH]c2=O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P15 compound treatment -0.5 -0.48936 -1.5282 -0.316 -0.3011 -1.0088 -0.437 -0.44045 -1.5726 -2.3727 -0.983 825 BSPBio_003193 CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P16 compound treatment 0.0 0.010639 0.0332 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.079 -0.4887 1417 BSPBio_003194 CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P17 compound treatment -0.062 -0.051361 -0.1604 -0.059 -0.044096 -0.1477 0.0 -0.0034497 -0.0123 -0.185 -0.8471 121 BSPBio_003195 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-] 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P18 compound treatment 0.0 0.010639 0.0332 0.056 0.070904 0.2376 0.0 -0.0034497 -0.0123 0.1492 0.6213 975 BSPBio_003196 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P19 compound treatment 0.056 0.066639 0.2081 0.059 0.073904 0.2476 0.0 -0.0034497 -0.0123 0.256 0.7909 1508 BSPBio_003197 CSCCC(NC=O)C(=O)NC(C)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P20 compound treatment 0.059 0.069639 0.2175 -0.062 -0.047096 -0.1578 0.933 0.92955 3.319 1.9507 0.5858 1038 BSPBio_003198 O=C1CCCN1CC#CCN2CCCC2 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P21 compound treatment 0.176 0.18664 0.5829 -0.125 -0.1101 -0.3689 0.188 0.18455 0.6589 0.504 0.5283 1199 BSPBio_003199 CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P22 compound treatment -0.312 -0.30136 -0.9411 0.0 0.014904 0.0499 -0.625 -0.62845 -2.2439 -1.81 -0.7437 382 BSPBio_003200 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P23 mock treatment 0.063 0.073639 0.23 0.125 0.1399 0.4687 0.0 -0.0034497 -0.0123 0.3963 0.7588 1148.0038 ManualSNR(1148.0038) MeSMM 1148.0038.2462 P24 mock treatment -0.125 -0.11436 -0.3571 -0.062 -0.047096 -0.1578 0.0 -0.0034497 -0.0123 -0.3044 -0.7793