smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000008195470 204265391 /nfs/dbraw/zinc/26/53/91/204265391.db2.gz WKJVKEHVKIRBBK-UHFFFAOYSA-N -1 2 394.883 2.027 50 0 GEAALM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])sc2Br)cn1 ZINC000032586287 206090044 /nfs/dbraw/zinc/09/00/44/206090044.db2.gz KNOHOQJGTNRKKP-UHFFFAOYSA-N -1 2 393.240 2.413 50 0 GEAALM NC(=O)N(CCC(=O)[O-])c1cc(Br)c(O)c(Br)c1 ZINC000004489066 531515782 /nfs/dbraw/zinc/51/57/82/531515782.db2.gz MOSICTDTODLFBH-UHFFFAOYSA-N -1 2 382.008 2.277 50 0 GEAALM CC(=O)N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-] ZINC000000641406 531500685 /nfs/dbraw/zinc/50/06/85/531500685.db2.gz FNGNLZLLBCYMOG-SECBINFHSA-N -1 2 381.020 2.049 50 0 GEAALM Cc1nnc(-c2ccccc2NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)o1 ZINC000072313020 205323066 /nfs/dbraw/zinc/32/30/66/205323066.db2.gz CCXYVABHARHSNF-UHFFFAOYSA-N -1 2 375.362 2.250 50 0 GEAALM O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000020268269 531579907 /nfs/dbraw/zinc/57/99/07/531579907.db2.gz IQTFUPRBTOQVOS-UHFFFAOYSA-N -1 2 386.788 2.094 50 0 GEAALM CC(C)c1nn(C)cc1NS(=O)(=O)c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000280926759 532415923 /nfs/dbraw/zinc/41/59/23/532415923.db2.gz HVEMMAGCQHIQBT-UHFFFAOYSA-N -1 2 387.845 2.461 50 0 GEAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1N1CCCC1=O ZINC000012557032 221206605 /nfs/dbraw/zinc/20/66/05/221206605.db2.gz AWZTWNDHYVJYGS-UHFFFAOYSA-N -1 2 390.417 2.321 50 0 GEAALM CSCC[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000011865444 204357174 /nfs/dbraw/zinc/35/71/74/204357174.db2.gz OSJHHSKQCXCING-GFCCVEGCSA-N -1 2 399.852 2.325 50 0 GEAALM C[C@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)C(=O)[O-] ZINC000012296674 204389962 /nfs/dbraw/zinc/38/99/62/204389962.db2.gz MXXQXBDVBNDFRL-NSHDSACASA-N -1 2 383.356 2.134 50 0 GEAALM COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N(C)C)c1 ZINC000032971224 570554179 /nfs/dbraw/zinc/55/41/79/570554179.db2.gz MVRPDYZQNHMNHC-UHFFFAOYSA-N -1 2 380.422 2.269 50 0 GEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000009418492 204309640 /nfs/dbraw/zinc/30/96/40/204309640.db2.gz CDERIDXIUYHXKW-JTQLQIEISA-N -1 2 379.796 2.326 50 0 GEAALM O=c1[nH]c(=O)n(-c2ccc(F)cc2)c([O-])c1[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000100768772 570442835 /nfs/dbraw/zinc/44/28/35/570442835.db2.gz GOJJHFOIDSTGLI-SFHVURJKSA-N -1 2 392.390 2.087 50 0 GEAALM CCn1nc(C)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)c1C ZINC000265997797 645817441 /nfs/dbraw/zinc/81/74/41/645817441.db2.gz CUHYMIRRHURQES-UHFFFAOYSA-N -1 2 387.845 2.437 50 0 GEAALM Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000012557225 531552827 /nfs/dbraw/zinc/55/28/27/531552827.db2.gz PJFRDGKDXZMSHI-UHFFFAOYSA-N -1 2 388.243 2.298 50 0 GEAALM COC(=O)c1c(C)cccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000012507897 570823806 /nfs/dbraw/zinc/82/38/06/570823806.db2.gz CWBPKNLWKKFLBI-UHFFFAOYSA-N -1 2 379.390 2.289 50 0 GEAALM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)cc1 ZINC000269708698 605051830 /nfs/dbraw/zinc/05/18/30/605051830.db2.gz PKBOGMRAJXZWQK-AWEZNQCLSA-N -1 2 379.438 2.008 50 0 GEAALM CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-] ZINC000000641405 206248772 /nfs/dbraw/zinc/24/87/72/206248772.db2.gz FNGNLZLLBCYMOG-VIFPVBQESA-N -1 2 381.020 2.049 50 0 GEAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC(C(=O)[O-])CC1 ZINC000002118733 570953452 /nfs/dbraw/zinc/95/34/52/570953452.db2.gz SVOAWDXLYLQLQL-UHFFFAOYSA-N -1 2 379.796 2.326 50 0 GEAALM CSCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002119516 570953705 /nfs/dbraw/zinc/95/37/05/570953705.db2.gz OSJHHSKQCXCING-LBPRGKRZSA-N -1 2 399.852 2.325 50 0 GEAALM CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON=C(c4ccc(F)cc4)C3=C2O)cc1 ZINC000101360711 208392320 /nfs/dbraw/zinc/39/23/20/208392320.db2.gz SCJUYRNNRXKUMA-DOTOQJQBSA-N -1 2 382.347 2.295 50 0 GEAALM Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000016806877 207078230 /nfs/dbraw/zinc/07/82/30/207078230.db2.gz BOWVGFXMYAOOFB-UHFFFAOYSA-N -1 2 382.829 2.287 50 0 GEAALM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2cnn([C@@H]3CCOC3)c2)cc1 ZINC000269708701 605051851 /nfs/dbraw/zinc/05/18/51/605051851.db2.gz PKBOGMRAJXZWQK-CQSZACIVSA-N -1 2 379.438 2.008 50 0 GEAALM Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000016777428 207078733 /nfs/dbraw/zinc/07/87/33/207078733.db2.gz YGXCLKWIIPNZHX-UHFFFAOYSA-N -1 2 382.829 2.287 50 0 GEAALM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1ccc(F)c(F)c1F)OCCO2 ZINC000012630292 570692716 /nfs/dbraw/zinc/69/27/16/570692716.db2.gz JFWGOXDAQNNFLL-UHFFFAOYSA-N -1 2 389.307 2.374 50 0 GEAALM COC(=O)c1ccccc1N1C(=O)[C@H]2ON=C(c3ccc(Cl)cc3)C2=C1O ZINC000101273057 211396240 /nfs/dbraw/zinc/39/62/40/211396240.db2.gz TUGPHPDLIJKZNO-ZBFHGGJFSA-N -1 2 384.775 2.419 50 0 GEAALM O=C([O-])CCNC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000012296688 570294264 /nfs/dbraw/zinc/29/42/64/570294264.db2.gz YFYSBTUGCIVDRH-UHFFFAOYSA-N -1 2 383.356 2.135 50 0 GEAALM CC[C@H](C)[NH+](CC(=O)[O-])CC(=O)N1CCC[N@H+](Cc2ccccc2C)CC1 ZINC000236953645 570305939 /nfs/dbraw/zinc/30/59/39/570305939.db2.gz UWUBJOGWANLAHX-SFHVURJKSA-N -1 2 375.513 2.214 50 0 GEAALM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1N1CCCC1=O ZINC000012507977 570823763 /nfs/dbraw/zinc/82/37/63/570823763.db2.gz ZWSGQKXGTDLAOU-UHFFFAOYSA-N -1 2 396.446 2.383 50 0 GEAALM Cc1cc(Cl)c(C(=O)[O-])cc1NS(=O)(=O)c1cnn([C@@H]2CCOC2)c1 ZINC000295207290 532418740 /nfs/dbraw/zinc/41/87/40/532418740.db2.gz ONTKIDLXZBLHDV-SNVBAGLBSA-N -1 2 385.829 2.305 50 0 GEAALM CCS(=O)(=O)c1ccc(C(=O)[O-])c(NS(=O)(=O)c2ccccc2F)c1 ZINC000079107982 211155859 /nfs/dbraw/zinc/15/58/59/211155859.db2.gz LLGRPOQMFASISX-UHFFFAOYSA-N -1 2 387.410 2.118 50 0 GEAALM O=C(N=C([O-])Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F ZINC000001891135 209341641 /nfs/dbraw/zinc/34/16/41/209341641.db2.gz GPCKCWTUVLTUHN-UHFFFAOYSA-N -1 2 394.356 2.154 50 0 GEAALM O=C([N-]C(=O)C(F)(F)F)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001891135 209341643 /nfs/dbraw/zinc/34/16/43/209341643.db2.gz GPCKCWTUVLTUHN-UHFFFAOYSA-N -1 2 394.356 2.154 50 0 GEAALM Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)c(C(F)(F)F)n1 ZINC000095939640 211283382 /nfs/dbraw/zinc/28/33/82/211283382.db2.gz XKENPIDOUANQSB-UHFFFAOYSA-N -1 2 389.355 2.427 50 0 GEAALM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cnn(CC(F)(F)F)c2)cc1 ZINC000078815057 211148524 /nfs/dbraw/zinc/14/85/24/211148524.db2.gz NHPBEYPYGHLQLQ-UHFFFAOYSA-N -1 2 377.344 2.263 50 0 GEAALM Cc1cc2ncc(C(=O)N3CCC[C@H](c4cccc(C(=O)[O-])c4)C3)c(=O)n2[nH]1 ZINC000101984110 570256578 /nfs/dbraw/zinc/25/65/78/570256578.db2.gz UWWMBQNZZQHXFF-HNNXBMFYSA-N -1 2 380.404 2.049 50 0 GEAALM COc1c2c(cc3c1[C@@H](CC(=O)c1c([O-])cc(C)oc1=O)[N@H+](C)CC3)OCO2 ZINC000002146392 570971568 /nfs/dbraw/zinc/97/15/68/570971568.db2.gz FWJDQPWXJGZLCO-GFCCVEGCSA-N -1 2 387.388 2.193 50 0 GEAALM COc1ncccc1NS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000042794471 531672604 /nfs/dbraw/zinc/67/26/04/531672604.db2.gz BFRZZGOTPHEOGH-UHFFFAOYSA-N -1 2 387.211 2.352 50 0 GEAALM Cc1cccc([NH+](CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])c1 ZINC000026893873 531621455 /nfs/dbraw/zinc/62/14/55/531621455.db2.gz CNHVXRAZMXBDIT-UHFFFAOYSA-N -1 2 379.500 2.137 50 0 GEAALM C[C@@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)C(=O)[O-] ZINC000036576057 570741545 /nfs/dbraw/zinc/74/15/45/570741545.db2.gz MXXQXBDVBNDFRL-LLVKDONJSA-N -1 2 383.356 2.134 50 0 GEAALM O=C([O-])Cc1cccc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)c1 ZINC000078900000 601987441 /nfs/dbraw/zinc/98/74/41/601987441.db2.gz YNTYKVPSPRFAFG-UHFFFAOYSA-N -1 2 375.381 2.439 50 0 GEAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1N1CCOC1=O ZINC000058162209 222042292 /nfs/dbraw/zinc/04/22/92/222042292.db2.gz APUBBZVPSLAWDT-UHFFFAOYSA-N -1 2 392.389 2.151 50 0 GEAALM O=c1[nH]c(=O)n(-c2cccc(F)c2)c([O-])c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000100768338 570442815 /nfs/dbraw/zinc/44/28/15/570442815.db2.gz CXFRUHLZGXDSSV-GOSISDBHSA-N -1 2 392.390 2.087 50 0 GEAALM COc1c2c(cc3c1[C@H](CC(=O)c1c([O-])cc(C)oc1=O)[N@H+](C)CC3)OCO2 ZINC000002146391 570971542 /nfs/dbraw/zinc/97/15/42/570971542.db2.gz FWJDQPWXJGZLCO-LBPRGKRZSA-N -1 2 387.388 2.193 50 0 GEAALM CC(C)c1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000016777411 221370768 /nfs/dbraw/zinc/37/07/68/221370768.db2.gz TWSVQUPKWUMOEQ-UHFFFAOYSA-N -1 2 376.438 2.449 50 0 GEAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)cc2)no1 ZINC000020533614 570265977 /nfs/dbraw/zinc/26/59/77/570265977.db2.gz VGTAIQMMFXEZSB-AWEZNQCLSA-N -1 2 396.425 2.015 50 0 GEAALM Cc1nc2ccc(S(=O)(=O)Nc3c(C)nn(CC(=O)[O-])c3C)cc2s1 ZINC000055385659 222019887 /nfs/dbraw/zinc/01/98/87/222019887.db2.gz BGMHMKMNYJINLC-UHFFFAOYSA-N -1 2 380.451 2.303 50 0 GEAALM COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000048310360 570233088 /nfs/dbraw/zinc/23/30/88/570233088.db2.gz WGYSGMDROJSKGT-UHFFFAOYSA-N -1 2 382.369 2.292 50 0 GEAALM Cc1cc2ncc(C(=O)N3CCC[C@@H](c4cccc(C(=O)[O-])c4)C3)c(=O)n2[nH]1 ZINC000101984113 570256615 /nfs/dbraw/zinc/25/66/15/570256615.db2.gz UWWMBQNZZQHXFF-OAHLLOKOSA-N -1 2 380.404 2.049 50 0 GEAALM Cc1cc(Cl)c(C(=O)[O-])cc1NS(=O)(=O)c1cnn([C@H]2CCOC2)c1 ZINC000295207288 532419706 /nfs/dbraw/zinc/41/97/06/532419706.db2.gz ONTKIDLXZBLHDV-JTQLQIEISA-N -1 2 385.829 2.305 50 0 GEAALM Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)Nc1cc(N(C)C)ccc1C#N ZINC000079075798 570510204 /nfs/dbraw/zinc/51/02/04/570510204.db2.gz FLQDAYWBJZWHMF-UHFFFAOYSA-N -1 2 375.406 2.137 50 0 GEAALM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2cnn(C3CCOCC3)c2)cc1 ZINC000269699087 604990124 /nfs/dbraw/zinc/99/01/24/604990124.db2.gz XKKXJMAJEQCBLX-UHFFFAOYSA-N -1 2 393.465 2.398 50 0 GEAALM Cc1cccc(-n2c(O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000017194532 221380710 /nfs/dbraw/zinc/38/07/10/221380710.db2.gz SIDDZCWUMCZWPZ-LJQANCHMSA-N -1 2 388.427 2.256 50 0 GEAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)[O-])cc2)nc(C)n1 ZINC000020353222 570252738 /nfs/dbraw/zinc/25/27/38/570252738.db2.gz HJILBKTWXHQCJO-UHFFFAOYSA-N -1 2 392.437 2.088 50 0 GEAALM