smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc2ccc(NC3(P(=O)([O-])[O-])Cc4ccccc4C3)cc12 ZINC001167935754 1093933588 /nfs/dbraw/zinc/93/35/88/1093933588.db2.gz CFHPVJRNCQOGDR-UHFFFAOYSA-N -2 1 359.387 4.294 20 0 FIADML Cc1cc(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)ccc1C(F)(F)F ZINC001167937106 1093948334 /nfs/dbraw/zinc/94/83/34/1093948334.db2.gz RGKBXIOVJYNXHU-UHFFFAOYSA-N -2 1 371.295 4.099 20 0 FIADML CC(C)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)c1 ZINC000551469490 1103254850 /nfs/dbraw/zinc/25/48/50/1103254850.db2.gz CLDUEDCZATYQQT-UHFFFAOYSA-N -2 1 371.817 4.102 20 0 FIADML O=C([O-])c1ccc(COc2ccccc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000033316232 957179810 /nfs/dbraw/zinc/17/98/10/957179810.db2.gz DXUOEFPORLVBBT-DHDCSXOGSA-N -2 1 371.439 4.293 20 0 FIADML Cc1c(=O)[n-]c(SC[C@H]2CCCC[C@H]2C(=O)[O-])nc1-c1ccccc1 ZINC001599969568 985981160 /nfs/dbraw/zinc/98/11/60/985981160.db2.gz JPMPJECFHNSDOY-HUUCEWRRSA-N -2 1 358.463 4.141 20 0 FIADML Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000548527916 1084049191 /nfs/dbraw/zinc/04/91/91/1084049191.db2.gz MHGHXWGHGCKLJO-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3oc4ccccc4c3c2)c1 ZINC000225651436 1085262554 /nfs/dbraw/zinc/26/25/54/1085262554.db2.gz IEDJSMXNWWMDJC-UHFFFAOYSA-N -2 1 367.382 4.085 20 0 FIADML Cc1cc2ccccc2c(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c1 ZINC001167938181 1093956094 /nfs/dbraw/zinc/95/60/94/1093956094.db2.gz GTQADSWXMQFTJC-UHFFFAOYSA-N -2 1 353.358 4.233 20 0 FIADML Cc1cc(Br)c([O-])c(NC(=O)c2cc(F)c([O-])c(Cl)c2)c1 ZINC000192456005 1095075515 /nfs/dbraw/zinc/07/55/15/1095075515.db2.gz IZFYWRQLBKYNLK-UHFFFAOYSA-N -2 1 374.593 4.214 20 0 FIADML Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1C ZINC000321830470 1101939146 /nfs/dbraw/zinc/93/91/46/1101939146.db2.gz CDQLGAKAKNVBGR-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML Cc1c([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cccc1C(=O)[O-] ZINC000476760886 1102773269 /nfs/dbraw/zinc/77/32/69/1102773269.db2.gz BESREZQGOITKEK-UHFFFAOYSA-N -2 1 367.426 4.161 20 0 FIADML Cc1cccc(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C(C)(C)C ZINC000446628458 1109291753 /nfs/dbraw/zinc/29/17/53/1109291753.db2.gz MFERBIMBPXBYGZ-UHFFFAOYSA-N -2 1 367.492 4.161 20 0 FIADML Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1 ZINC000481430530 1112940447 /nfs/dbraw/zinc/94/04/47/1112940447.db2.gz BEQGIFGYIWPUPE-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000071939715 205031358 /nfs/dbraw/zinc/03/13/58/205031358.db2.gz SDYQNRLDQHKNRD-UHFFFAOYSA-N -2 1 367.854 4.038 20 0 FIADML Cc1c(=O)[n-]c(SCc2ccsc2C(=O)[O-])nc1-c1ccccc1 ZINC001599969582 985980940 /nfs/dbraw/zinc/98/09/40/985980940.db2.gz KHLJFSOXYZTPQE-UHFFFAOYSA-N -2 1 358.444 4.210 20 0 FIADML CCc1nc(S[C@H](C(=O)[O-])c2ccc(Cl)cc2Cl)[n-]c(=O)c1C ZINC001597689109 988857571 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FIADML Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3cccs3)c2)cc1C(=O)[O-] ZINC000509578777 1100972297 /nfs/dbraw/zinc/97/22/97/1100972297.db2.gz RPHVABOSYNAFMZ-UHFFFAOYSA-N -2 1 373.455 4.223 20 0 FIADML Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([C@H](C)CC(=O)[O-])cc1 ZINC000325698311 1101897054 /nfs/dbraw/zinc/89/70/54/1101897054.db2.gz RZGWSVRQIUQKCW-GFCCVEGCSA-N -2 1 367.854 4.027 20 0 FIADML CCc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-] ZINC000322748031 1121103005 /nfs/dbraw/zinc/10/30/05/1121103005.db2.gz WRAGYLGUPUXTQA-UHFFFAOYSA-N -2 1 374.245 4.055 20 0 FIADML O=c1nc(-c2ccc([O-])c(Cl)c2)[n-]c2c(-c3ccccc3)nsc21 ZINC000543017600 1125415723 /nfs/dbraw/zinc/41/57/23/1125415723.db2.gz HPFZMTBPPOULBA-UHFFFAOYSA-N -2 1 355.806 4.073 20 0 FIADML Cc1cc(C)c(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000548209069 1082882414 /nfs/dbraw/zinc/88/24/14/1082882414.db2.gz YYZGBWLGLGXVEL-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML Cc1cc(Cl)cc(C)c1NC1(P(=O)([O-])[O-])Cc2ccccc2C1 ZINC001167937132 1093948607 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20 0 FIADML Cc1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c(C)c1 ZINC000058488349 1115237230 /nfs/dbraw/zinc/23/72/30/1115237230.db2.gz ZMOMENSAKKEGIT-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML O=C([O-])c1ccccc1COc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000068042085 1124020936 /nfs/dbraw/zinc/02/09/36/1124020936.db2.gz UEDZMHKFZBQUMD-DHDCSXOGSA-N -2 1 371.439 4.293 20 0 FIADML O=P([O-])([O-])C1(Nc2ccc(-c3cccs3)cc2)Cc2ccccc2C1 ZINC001167935928 1093935796 /nfs/dbraw/zinc/93/57/96/1093935796.db2.gz FSSLRHHKIUVLIQ-UHFFFAOYSA-N -2 1 371.398 4.500 20 0 FIADML Cc1cc([N-]S(=O)(=O)c2ccccc2-c2ccccc2)ccc1C(=O)[O-] ZINC000476766943 1102779845 /nfs/dbraw/zinc/77/98/45/1102779845.db2.gz WKCMTGPRENTQHT-UHFFFAOYSA-N -2 1 367.426 4.161 20 0 FIADML Cc1cccc(C)c1[N-]S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000058488469 1115237205 /nfs/dbraw/zinc/23/72/05/1115237205.db2.gz NSTMALRLGPBBTB-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML CC(C)c1cccc(S(=O)(=O)[N-]c2ccc(CCCC(=O)[O-])cc2)c1 ZINC000534688242 1116225506 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372.446 4.180 20 0 FIADML CCOc1cc(/C=C/c2nc3ccc(C(=O)[O-])cc3o2)cc(Cl)c1[O-] ZINC000439267125 1101289628 /nfs/dbraw/zinc/28/96/28/1101289628.db2.gz CLGGLOVDGVTXFJ-ZZXKWVIFSA-N -2 1 359.765 4.454 20 0 FIADML O=C([O-])c1ccc(-c2nc3ccc(Oc4ccccc4)cc3c(=O)[n-]2)cc1 ZINC000920415479 1123453915 /nfs/dbraw/zinc/45/39/15/1123453915.db2.gz YUCVSRFTRYEWHF-UHFFFAOYSA-N -2 1 358.353 4.081 20 0 FIADML C[C@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2[O-])c2c(O)cccc21 ZINC000186322430 567906364 /nfs/dbraw/zinc/90/63/64/567906364.db2.gz IPMIMYSGKOZVMR-JTQLQIEISA-N -2 1 351.324 4.271 20 0 FIADML CCc1cccc(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C ZINC000071973992 1084483347 /nfs/dbraw/zinc/48/33/47/1084483347.db2.gz INLFDLHIWPOTSO-UHFFFAOYSA-N -2 1 361.463 4.180 20 0 FIADML Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C ZINC000071974335 1084486314 /nfs/dbraw/zinc/48/63/14/1084486314.db2.gz BITLMBXWWHPSPC-UHFFFAOYSA-N -2 1 367.854 4.271 20 0 FIADML Cc1cc(Cl)c(NC2(P(=O)([O-])[O-])Cc3ccccc3C2)c(Cl)c1 ZINC001167935006 1093931932 /nfs/dbraw/zinc/93/19/32/1093931932.db2.gz NFKPLPHKRZXMBN-UHFFFAOYSA-N -2 1 372.188 4.387 20 0 FIADML Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000479256222 1111977320 /nfs/dbraw/zinc/97/73/20/1111977320.db2.gz WULNDKGNJORFIJ-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML CCc1cccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1 ZINC000058488451 1115237191 /nfs/dbraw/zinc/23/71/91/1115237191.db2.gz UPVYRCWZERQHBC-UHFFFAOYSA-N -2 1 374.245 4.055 20 0 FIADML CCc1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)[O-])c1 ZINC000058488504 1115237244 /nfs/dbraw/zinc/23/72/44/1115237244.db2.gz LEUIJVKPOROQPL-UHFFFAOYSA-N -2 1 374.245 4.055 20 0 FIADML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1ccc(Cl)c(F)c1Cl ZINC000231729589 1116086724 /nfs/dbraw/zinc/08/67/24/1116086724.db2.gz VBLSHCXEHNGURE-UHFFFAOYSA-N -2 1 370.616 4.292 20 0 FIADML O=C([O-])CCCc1ccccc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000541931108 1118711282 /nfs/dbraw/zinc/71/12/82/1118711282.db2.gz PJNDUHHOYDACQW-UHFFFAOYSA-N -2 1 369.442 4.048 20 0 FIADML Cc1c(=O)[n-]c(SC[C@H]2CCCC[C@@H]2C(=O)[O-])nc1-c1ccccc1 ZINC001599969566 985980763 /nfs/dbraw/zinc/98/07/63/985980763.db2.gz JPMPJECFHNSDOY-CABCVRRESA-N -2 1 358.463 4.141 20 0 FIADML O=C([O-])c1cc(Nc2ccc(F)c(Br)c2[O-])cc(F)c1F ZINC001215469349 1079593741 /nfs/dbraw/zinc/59/37/41/1079593741.db2.gz SFBHTUUDPPXLMO-UHFFFAOYSA-N -2 1 362.101 4.014 20 0 FIADML CCc1cccc(C)c1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1C ZINC000325599520 1101856002 /nfs/dbraw/zinc/85/60/02/1101856002.db2.gz OQTOFVGZJAQIQM-UHFFFAOYSA-N -2 1 367.854 4.018 20 0 FIADML Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000479272747 1111983872 /nfs/dbraw/zinc/98/38/72/1111983872.db2.gz RMRQMCZTAFGFAC-UHFFFAOYSA-N -2 1 374.245 4.109 20 0 FIADML CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2Cl)s1 ZINC000555456739 1112872088 /nfs/dbraw/zinc/87/20/88/1112872088.db2.gz XEFQHFPVVIIUSH-UHFFFAOYSA-N -2 1 373.883 4.198 20 0 FIADML CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000013278889 1124987009 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