smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1ccc(OCC(F)(F)F)nc1)c1cccc(Cl)c1[O-] ZINC000550110087 450601008 /nfs/dbraw/zinc/60/10/08/450601008.db2.gz JWMFKDNFUIMDLD-UHFFFAOYSA-N -2 1 382.747 3.183 10 0 GGAEML Cc1cc(C(=O)N2CCCC2)ccc1[N-]S(=O)(=O)c1cccc(Cl)c1[O-] ZINC000450998621 450601236 /nfs/dbraw/zinc/60/12/36/450601236.db2.gz KKXUWIHFCRSNCQ-UHFFFAOYSA-N -2 1 394.880 3.391 10 0 GGAEML CCn1cc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(Cl)c3)cc2n1 ZINC000083843597 564868340 /nfs/dbraw/zinc/86/83/40/564868340.db2.gz YEPBZIZLCXRJSK-UHFFFAOYSA-N -2 1 379.825 3.209 10 0 GGAEML CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2C)c(C(=O)[O-])c1 ZINC000392271098 565564789 /nfs/dbraw/zinc/56/47/89/565564789.db2.gz UGKXAOAACHYCCJ-UHFFFAOYSA-N -2 1 382.825 3.106 10 0 GGAEML O=C([O-])c1ccc(CC[N-]S(=O)(=O)c2ccc(Cl)c(F)c2Cl)cc1 ZINC000326332180 565623516 /nfs/dbraw/zinc/62/35/16/565623516.db2.gz YBWGYHJJZDNMHO-UHFFFAOYSA-N -2 1 392.235 3.352 10 0 GGAEML O=C([O-])c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1C(=O)[O-] ZINC000558062249 566446099 /nfs/dbraw/zinc/44/60/99/566446099.db2.gz POISKEBPPWTBOM-UHFFFAOYSA-N -2 1 390.200 3.191 10 0 GGAEML CCC[C@H](CCCC[N-]S(=O)(=O)c1ncccc1C(F)(F)F)C(=O)[O-] ZINC000650418840 566454684 /nfs/dbraw/zinc/45/46/84/566454684.db2.gz KYPRFQGWNFUUME-LLVKDONJSA-N -2 1 382.404 3.050 10 0 GGAEML Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c(C)c1OCC(=O)[O-] ZINC000523871936 567175065 /nfs/dbraw/zinc/17/50/65/567175065.db2.gz ZNFMEORTXHYILD-UHFFFAOYSA-N -2 1 387.816 3.360 10 0 GGAEML CC(C)(NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])C(F)F ZINC000684341942 567202041 /nfs/dbraw/zinc/20/20/41/567202041.db2.gz OWRPTEPMAUBDFQ-UHFFFAOYSA-N -2 1 390.433 3.028 10 0 GGAEML C[C@@]1(C(=O)[O-])CCC[C@H]1[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F ZINC000547570628 567223363 /nfs/dbraw/zinc/22/33/63/567223363.db2.gz YPBJRJLWVCCIOW-ZWNOBZJWSA-N -2 1 385.791 3.281 10 0 GGAEML O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1C(=O)[O-] ZINC000684655555 567225741 /nfs/dbraw/zinc/22/57/41/567225741.db2.gz RQXOXMZNVDONJD-UHFFFAOYSA-N -2 1 390.200 3.191 10 0 GGAEML O=C([O-])c1ccc([N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)c(Cl)c1 ZINC000547896038 567258158 /nfs/dbraw/zinc/25/81/58/567258158.db2.gz KAUVWDONDPEFSY-UHFFFAOYSA-N -2 1 377.809 3.025 10 0 GGAEML O=C([O-])c1cccc([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)c1O ZINC000548526020 567321834 /nfs/dbraw/zinc/32/18/34/567321834.db2.gz PDXVPJGYIQMRLO-UHFFFAOYSA-N -2 1 376.217 3.339 10 0 GGAEML Cc1nn(CC(C)C)c(C)c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1Cl ZINC000548589469 567334590 /nfs/dbraw/zinc/33/45/90/567334590.db2.gz SJGZUEADQITEGV-UHFFFAOYSA-N -2 1 385.873 3.308 10 0 GGAEML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(Cl)c2C(=O)[O-])c1C ZINC000568670381 567348324 /nfs/dbraw/zinc/34/83/24/567348324.db2.gz BHYDFKYTUOULDS-UHFFFAOYSA-N -3 1 383.809 3.154 10 0 GGAEML O=C([O-])[C@@H](C[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F)C1CCC1 ZINC000663254960 567488079 /nfs/dbraw/zinc/48/80/79/567488079.db2.gz NRLSNFQOTAHZQX-VIFPVBQESA-N -2 1 385.791 3.138 10 0 GGAEML Cc1cc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCCO3)c(C)s1 ZINC000620880096 567549050 /nfs/dbraw/zinc/54/90/50/567549050.db2.gz RAJHGBAMPIMKOM-UHFFFAOYSA-N -2 1 383.447 3.025 10 0 GGAEML CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000035397260 570348736 /nfs/dbraw/zinc/34/87/36/570348736.db2.gz RCUIAQFNEHHVAO-UHFFFAOYSA-N -2 1 391.493 3.434 10 0 GGAEML CC(C)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCCC3)c(C(=O)[O-])c2)cc1 ZINC000035397458 570348863 /nfs/dbraw/zinc/34/88/63/570348863.db2.gz RDVVNERZCHIYSV-UHFFFAOYSA-N -2 1 389.477 3.304 10 0 GGAEML O=C([O-])c1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000001508302 206384974 /nfs/dbraw/zinc/38/49/74/206384974.db2.gz MKLKTDBPEBVIPX-UHFFFAOYSA-N -2 1 396.424 3.438 10 0 GGAEML CSc1cccc([N-]S(=O)(=O)c2ccc(C)c(OCC(=O)[O-])c2C)c1 ZINC000110275650 565038147 /nfs/dbraw/zinc/03/81/47/565038147.db2.gz SZPVDLQPTACPAN-UHFFFAOYSA-N -2 1 381.475 3.290 10 0 GGAEML C[C@H](Sc1ccc([N-]S(=O)(=O)c2cccc(N(C)C)c2)cc1)C(=O)[O-] ZINC000556779256 566330607 /nfs/dbraw/zinc/33/06/07/566330607.db2.gz RKUQSMFNKKMDSF-LBPRGKRZSA-N -2 1 380.491 3.119 10 0 GGAEML CCC[C@@H](CCCC[N-]S(=O)(=O)c1ncccc1C(F)(F)F)C(=O)[O-] ZINC000650418841 566454443 /nfs/dbraw/zinc/45/44/43/566454443.db2.gz KYPRFQGWNFUUME-NSHDSACASA-N -2 1 382.404 3.050 10 0 GGAEML Cc1n[nH]c2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(Cl)c3C)ccc12 ZINC000538755383 566533150 /nfs/dbraw/zinc/53/31/50/566533150.db2.gz QGHAFAXCLCYAEC-UHFFFAOYSA-N -2 1 379.825 3.332 10 0 GGAEML Cc1[nH]nc2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(Cl)c3C)ccc12 ZINC000538755383 566533154 /nfs/dbraw/zinc/53/31/54/566533154.db2.gz QGHAFAXCLCYAEC-UHFFFAOYSA-N -2 1 379.825 3.332 10 0 GGAEML CCc1oc(C(=O)[O-])cc1S(=O)(=O)[N-][C@@H](c1ccc(C)o1)C(F)(F)F ZINC000656181989 566881618 /nfs/dbraw/zinc/88/16/18/566881618.db2.gz YGKQSALEALHECY-LBPRGKRZSA-N -2 1 381.328 3.024 10 0 GGAEML Cc1ccc(S(=O)(=O)[N-]c2cc(Br)c(F)cc2C(=O)[O-])cc1 ZINC000567113570 567219188 /nfs/dbraw/zinc/21/91/88/567219188.db2.gz DINIKGICIVRPTM-UHFFFAOYSA-N -2 1 388.214 3.396 10 0 GGAEML CC(C)Oc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])cc1Cl ZINC000433491162 567253179 /nfs/dbraw/zinc/25/31/79/567253179.db2.gz MCESGOJILYQOKR-UHFFFAOYSA-N -2 1 385.825 3.332 10 0 GGAEML Cc1cc(C)cc(C[C@H]([N-]S(=O)(=O)c2c(F)cccc2Cl)C(=O)[O-])c1 ZINC000548200832 567288889 /nfs/dbraw/zinc/28/88/89/567288889.db2.gz ZQABBWLWJOZGLI-HNNXBMFYSA-N -2 1 385.844 3.070 10 0 GGAEML Cc1cc(C)cc(C[C@@H]([N-]S(=O)(=O)c2c(F)cccc2Cl)C(=O)[O-])c1 ZINC000548200833 567289191 /nfs/dbraw/zinc/28/91/91/567289191.db2.gz ZQABBWLWJOZGLI-OAHLLOKOSA-N -2 1 385.844 3.070 10 0 GGAEML O=C([O-])c1ccc(OC(F)(F)F)c([N-]S(=O)(=O)CCCC(F)(F)F)c1 ZINC000548242369 567296916 /nfs/dbraw/zinc/29/69/16/567296916.db2.gz YXNDIQMTDZUUTO-UHFFFAOYSA-N -2 1 395.277 3.368 10 0 GGAEML O=C([O-])c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1C(=O)[O-] ZINC000548524649 567321011 /nfs/dbraw/zinc/32/10/11/567321011.db2.gz YUNVNSBZXNBOMN-UHFFFAOYSA-N -2 1 390.200 3.191 10 0 GGAEML CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c(Cl)c2)c(C(=O)[O-])c1 ZINC000548527498 567323536 /nfs/dbraw/zinc/32/35/36/567323536.db2.gz KIKNXRJLLUZUGS-UHFFFAOYSA-N -2 1 382.825 3.106 10 0 GGAEML O=C([O-])c1ccc([N-]S(=O)(=O)c2cnccc2C(F)(F)F)c(Cl)c1 ZINC000568461577 567330949 /nfs/dbraw/zinc/33/09/49/567330949.db2.gz CXROQAGTULVRRS-UHFFFAOYSA-N -2 1 380.731 3.253 10 0 GGAEML CC1(C)CC(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])C1 ZINC000620743355 567539868 /nfs/dbraw/zinc/53/98/68/567539868.db2.gz YLPFYIAPSOSGFC-UHFFFAOYSA-N -2 1 380.491 3.173 10 0 GGAEML CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc3ncsc3c2)cc1 ZINC000479494792 567540981 /nfs/dbraw/zinc/54/09/81/567540981.db2.gz DHGFQBMSUZVUAO-UHFFFAOYSA-N -2 1 376.459 3.459 10 0 GGAEML Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc(C)c1Cl ZINC000442215417 567684607 /nfs/dbraw/zinc/68/46/07/567684607.db2.gz DLMJBGUPZWTNJV-UHFFFAOYSA-N -3 1 383.809 3.154 10 0 GGAEML O=C([O-])c1ccc([N-]S(=O)(=O)c2cccnc2C(F)(F)F)c(Cl)c1 ZINC000554433476 567728279 /nfs/dbraw/zinc/72/82/79/567728279.db2.gz RUHBLYNZQSKGTI-UHFFFAOYSA-N -2 1 380.731 3.253 10 0 GGAEML O=C([O-])c1c[nH]c(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc12 ZINC000574146633 567758773 /nfs/dbraw/zinc/75/87/73/567758773.db2.gz UTKWDCGOBJOICY-UHFFFAOYSA-N -2 1 378.793 3.093 10 0 GGAEML Cn1cnnc1Sc1ccccc1[N-]S(=O)(=O)c1cccc(Cl)c1[O-] ZINC000549719643 569966308 /nfs/dbraw/zinc/96/63/08/569966308.db2.gz DNTLDOPFKLUBET-UHFFFAOYSA-N -2 1 396.881 3.126 10 0 GGAEML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC(C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397326 570348674 /nfs/dbraw/zinc/34/86/74/570348674.db2.gz HRIORAQZBSQXJH-UHFFFAOYSA-N -2 1 389.477 3.125 10 0 GGAEML CCCN(CCC)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000035397372 570348747 /nfs/dbraw/zinc/34/87/47/570348747.db2.gz FARRZJYUDDRMCI-UHFFFAOYSA-N -2 1 395.456 3.346 10 0 GGAEML CCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000035397652 570349086 /nfs/dbraw/zinc/34/90/86/570349086.db2.gz NIBIYQKKRJQEJD-UHFFFAOYSA-N -2 1 377.466 3.044 10 0 GGAEML Cc1cc(S(=O)(=O)[N-]c2cc(F)cc(N3CCCC3)c2)cc(C(=O)[O-])c1F ZINC000133879738 570468601 /nfs/dbraw/zinc/46/86/01/570468601.db2.gz QAEVSXJGRNQFFO-UHFFFAOYSA-N -2 1 396.415 3.372 10 0 GGAEML CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000064843225 570563251 /nfs/dbraw/zinc/56/32/51/570563251.db2.gz FOBIOWCCQDXWHR-UHFFFAOYSA-N -2 1 399.419 3.095 10 0 GGAEML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(-c3nn(C)cc3C(=O)[O-])cc2)c1 ZINC000078699057 211148872 /nfs/dbraw/zinc/14/88/72/211148872.db2.gz IBANBPGTOAUKHS-UHFFFAOYSA-N -2 1 385.445 3.203 10 0 GGAEML O=S(=O)([N-]c1cccc(Cl)c1-n1cncn1)c1cccc(Cl)c1[O-] ZINC000436480978 450601294 /nfs/dbraw/zinc/60/12/94/450601294.db2.gz YUVUHSOTZNLATR-UHFFFAOYSA-N -2 1 385.232 3.081 10 0 GGAEML O=S(=O)([N-]c1cccc(OC[C@H]2CCCO2)c1)c1cccc(Cl)c1[O-] ZINC000450974639 450601438 /nfs/dbraw/zinc/60/14/38/450601438.db2.gz NBRREBLILIXXMR-CQSZACIVSA-N -2 1 383.853 3.404 10 0 GGAEML O=C(NCCCC1CC1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000128415285 564618449 /nfs/dbraw/zinc/61/84/49/564618449.db2.gz GBKOLFFFDIRRDB-UHFFFAOYSA-N -2 1 380.491 3.175 10 0 GGAEML Cc1n[nH]c2cc([N-]S(=O)(=O)c3cc(Cl)cc(C(=O)[O-])c3C)ccc12 ZINC000093909347 564892665 /nfs/dbraw/zinc/89/26/65/564892665.db2.gz ZHGNBUDHQDXCGB-UHFFFAOYSA-N -2 1 379.825 3.332 10 0 GGAEML Cc1[nH]nc2cc([N-]S(=O)(=O)c3cc(Cl)cc(C(=O)[O-])c3C)ccc12 ZINC000093909347 564892669 /nfs/dbraw/zinc/89/26/69/564892669.db2.gz ZHGNBUDHQDXCGB-UHFFFAOYSA-N -2 1 379.825 3.332 10 0 GGAEML CC[C@H](C)N(OC)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000270842393 565229963 /nfs/dbraw/zinc/22/99/63/565229963.db2.gz IEWNYHLFOKGLOX-NSHDSACASA-N -2 1 384.479 3.057 10 0 GGAEML CCC1(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CCC1 ZINC000179713087 566002600 /nfs/dbraw/zinc/00/26/00/566002600.db2.gz XPHIWBJDHCLKQA-UHFFFAOYSA-N -2 1 380.491 3.317 10 0 GGAEML O=C([O-])c1c[nH]c(=O)c2cc([N-]S(=O)(=O)c3cccc(Cl)c3)ccc12 ZINC000556045336 566267127 /nfs/dbraw/zinc/26/71/27/566267127.db2.gz WDFFEYXACOHRJA-UHFFFAOYSA-N -2 1 378.793 3.093 10 0 GGAEML Cc1ccc(Br)c(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000463370051 566404164 /nfs/dbraw/zinc/40/41/64/566404164.db2.gz VJGRANQBQMQLAN-UHFFFAOYSA-N -2 1 388.214 3.396 10 0 GGAEML O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)Nc2csc3ccccc23)c1 ZINC000484257103 566421585 /nfs/dbraw/zinc/42/15/85/566421585.db2.gz RFRFGOQKYDIOHG-UHFFFAOYSA-N -2 1 377.399 3.099 10 0 GGAEML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)cc(Cl)c1Cl ZINC000485025845 566470923 /nfs/dbraw/zinc/47/09/23/566470923.db2.gz QCIWKRDYPQUPFQ-UHFFFAOYSA-N -2 1 388.228 3.427 10 0 GGAEML Cc1cc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2C(=O)[O-])c(C)s1 ZINC000540459625 566652029 /nfs/dbraw/zinc/65/20/29/566652029.db2.gz NXDUGFZHKQPWES-UHFFFAOYSA-N -2 1 380.491 3.464 10 0 GGAEML O=C([O-])CC1(CC[N-]S(=O)(=O)c2ccc(Br)o2)CCCCC1 ZINC000654787599 566754994 /nfs/dbraw/zinc/75/49/94/566754994.db2.gz OUTRFHNITJCQTK-UHFFFAOYSA-N -2 1 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GGAEML CN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000035397350 570348660 /nfs/dbraw/zinc/34/86/60/570348660.db2.gz JLXHCBXMEWNZHZ-UHFFFAOYSA-N -2 1 397.456 3.217 10 0 GGAEML CCCCN(CC)c1ncc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000035397483 570348872 /nfs/dbraw/zinc/34/88/72/570348872.db2.gz AKMKZAJMSRLNPJ-UHFFFAOYSA-N -2 1 377.466 3.207 10 0 GGAEML CCN(CC)c1ncc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1C(=O)[O-] ZINC000035397640 570349124 /nfs/dbraw/zinc/34/91/24/570349124.db2.gz IYIPHROEZFNTAF-UHFFFAOYSA-N -2 1 377.466 3.044 10 0 GGAEML CCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000033254051 570861642 /nfs/dbraw/zinc/86/16/42/570861642.db2.gz UWHLVVHWPQFEHY-UHFFFAOYSA-N -2 1 378.450 3.040 10 0 GGAEML CCCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000033253841 570861720 /nfs/dbraw/zinc/86/17/20/570861720.db2.gz XHUGRPWHCDPXGL-UHFFFAOYSA-N -2 1 392.477 3.431 10 0 GGAEML Cc1ccnn1-c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)c1 ZINC000078720156 1409933818 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