smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])C1 ZINC000032962055 556580117 /nfs/dbraw/zinc/58/01/17/556580117.db2.gz WGEYBYDQKNBFIW-CYBMUJFWSA-N -1 2 438.527 3.027 50 0 IGAALM O=C([O-])[C@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)C1 ZINC000011866158 556666026 /nfs/dbraw/zinc/66/60/26/556666026.db2.gz MMQZHUGLNQXBLS-AWEZNQCLSA-N -1 2 445.522 3.034 50 0 IGAALM O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000101408754 557284076 /nfs/dbraw/zinc/28/40/76/557284076.db2.gz NVMNFINBQQPFAD-UHFFFAOYSA-N -1 2 431.536 3.226 50 0 IGAALM CCc1nn(C)c(CC)c1S(=O)(=O)Nc1c(C)ccc(Br)c1C(=O)[O-] ZINC000170596545 569142041 /nfs/dbraw/zinc/14/20/41/569142041.db2.gz FKIAGKOKPPRNNU-UHFFFAOYSA-N -1 2 430.324 3.115 50 0 IGAALM COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC(C)CC2)c1 ZINC000033253885 556894294 /nfs/dbraw/zinc/89/42/94/556894294.db2.gz MQMKRTHALSNCFC-UHFFFAOYSA-N -1 2 434.514 3.439 50 0 IGAALM COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)c(OC(C)(C)C)cc1C(=O)[O-] ZINC000072301091 557220777 /nfs/dbraw/zinc/22/07/77/557220777.db2.gz MTGWAJGVUDMNTG-UHFFFAOYSA-N -1 2 431.463 3.350 50 0 IGAALM O=C(Nc1ccccc1O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000101490847 557288278 /nfs/dbraw/zinc/28/82/78/557288278.db2.gz OVZXHIVOZFWLBH-SFHVURJKSA-N -1 2 445.878 3.167 50 0 IGAALM O=C([O-])[C@@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)c1ccccc1 ZINC000036584719 569119949 /nfs/dbraw/zinc/11/99/49/569119949.db2.gz WPHGWZQFWCFHAO-DEOSSOPVSA-N -1 2 445.427 3.487 50 0 IGAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Br)s2)cnc1N1CCCC1 ZINC000035397455 526352171 /nfs/dbraw/zinc/35/21/71/526352171.db2.gz ORUFGGYORDCDIG-UHFFFAOYSA-N -1 2 432.321 3.005 50 0 IGAALM CC1=C/C(=N\N=C2\NC(=O)C(CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)CC(C)(C)C1 ZINC000015746667 556572738 /nfs/dbraw/zinc/57/27/38/556572738.db2.gz YLXKJNWCJDIKFN-WTJYETQFSA-N -1 2 428.514 3.423 50 0 IGAALM CC1=C/C(=N\N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)CC(C)(C)C1 ZINC000015746667 556572742 /nfs/dbraw/zinc/57/27/42/556572742.db2.gz YLXKJNWCJDIKFN-WTJYETQFSA-N -1 2 428.514 3.423 50 0 IGAALM CCOc1cc2c(cc1NS(=O)(=O)c1cc(/C=C/C(=O)[O-])ccc1OC)O[C@@H](C)C2 ZINC000022244917 520796129 /nfs/dbraw/zinc/79/61/29/520796129.db2.gz WKZMYOMQBZVZIM-CFNZNRNTSA-N -1 2 433.482 3.316 50 0 IGAALM COc1ccc(NS(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)nn1 ZINC000037623980 569257775 /nfs/dbraw/zinc/25/77/75/569257775.db2.gz YFUATOCFMCWUEH-UHFFFAOYSA-N -1 2 429.414 3.105 50 0 IGAALM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(F)ccc1F ZINC000013948169 556343794 /nfs/dbraw/zinc/34/37/94/556343794.db2.gz DNWDNHBYIQLXNH-UHFFFAOYSA-N -1 2 431.467 3.023 50 0 IGAALM CCn1cc(NC(=O)C2C3CCC(C3=C(C)C)C2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000102643997 557363655 /nfs/dbraw/zinc/36/36/55/557363655.db2.gz HGEZERJUKQNCAJ-SAKMYQHLSA-N -1 2 440.500 3.058 50 0 IGAALM O=C(COc1ccccc1[P@](=O)([O-])O)N(CCc1ccccc1)Cc1ccccc1 ZINC000009183850 569509865 /nfs/dbraw/zinc/50/98/65/569509865.db2.gz PWHOAVWZNZSHNA-UHFFFAOYSA-N -1 2 425.421 3.140 50 0 IGAALM O=C(COc1ccccc1[P@@](=O)([O-])O)N(CCc1ccccc1)Cc1ccccc1 ZINC000009183850 569509866 /nfs/dbraw/zinc/50/98/66/569509866.db2.gz PWHOAVWZNZSHNA-UHFFFAOYSA-N -1 2 425.421 3.140 50 0 IGAALM O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CC[NH+](Cc3ccccc3)CC2)c2ccc(F)cc21 ZINC000036357653 569085152 /nfs/dbraw/zinc/08/51/52/569085152.db2.gz CSXXDYZOLJFLBM-QHCPKHFHSA-N -1 2 439.487 3.199 50 0 IGAALM COc1ccc(Br)cc1C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000032865326 556450496 /nfs/dbraw/zinc/45/04/96/556450496.db2.gz KFQLDDWYZQUDCQ-UHFFFAOYSA-N -1 2 445.404 3.462 50 0 IGAALM CCCn1nc(C)cc1CN(C)c1ncc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000035397881 521669480 /nfs/dbraw/zinc/66/94/80/521669480.db2.gz FBMGTOSFOUKNDE-UHFFFAOYSA-N -1 2 449.558 3.193 50 0 IGAALM COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000012557119 524042968 /nfs/dbraw/zinc/04/29/68/524042968.db2.gz MHPSTLYGMXGUES-UHFFFAOYSA-N -1 2 449.403 3.238 50 0 IGAALM O=C([O-])c1cc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(Br)s1 ZINC000032588986 556405140 /nfs/dbraw/zinc/40/51/40/556405140.db2.gz RZMRORFQFYAOPV-UHFFFAOYSA-N -1 2 442.215 3.331 50 0 IGAALM CC(C)(C)OC(=O)N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-] ZINC000002569781 555787924 /nfs/dbraw/zinc/78/79/24/555787924.db2.gz FIKNCGRWSBGBKP-SNVBAGLBSA-N -1 2 439.100 3.438 50 0 IGAALM O=C([O-])[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000095464005 569370418 /nfs/dbraw/zinc/37/04/18/569370418.db2.gz ZRJZMMRMAVUKBF-QGZVFWFLSA-N -1 2 448.497 3.114 50 0 IGAALM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1F ZINC000013948168 556343754 /nfs/dbraw/zinc/34/37/54/556343754.db2.gz NCABCLDFEXIEBF-UHFFFAOYSA-N -1 2 431.467 3.023 50 0 IGAALM CCc1cccc(NC(=O)CSc2[nH]c3cc(C(=O)[O-])ccc3c(=O)c2C(=O)OC)c1 ZINC000015731532 568814926 /nfs/dbraw/zinc/81/49/26/568814926.db2.gz OAMSWEODZGXGQE-UHFFFAOYSA-N -1 2 440.477 3.306 50 0 IGAALM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 ZINC000036386264 569092923 /nfs/dbraw/zinc/09/29/23/569092923.db2.gz FCZAYUULYOOOJY-UHFFFAOYSA-N -1 2 430.461 3.310 50 0 IGAALM CCN(CC)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397647 520935781 /nfs/dbraw/zinc/93/57/81/520935781.db2.gz GTXKKVMSPBPVIP-UHFFFAOYSA-N -1 2 434.337 3.251 50 0 IGAALM O=C([O-])[C@@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)C1 ZINC000011866157 556666022 /nfs/dbraw/zinc/66/60/22/556666022.db2.gz MMQZHUGLNQXBLS-CQSZACIVSA-N -1 2 445.522 3.034 50 0 IGAALM CN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397364 523353598 /nfs/dbraw/zinc/35/35/98/523353598.db2.gz QYTJUTWCEDJKGM-UHFFFAOYSA-N -1 2 433.436 3.495 50 0 IGAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc(N2CCC(C)CC2)c(C(=O)[O-])c1 ZINC000035397334 524252739 /nfs/dbraw/zinc/25/27/39/524252739.db2.gz NLUYPAMESAPISS-UHFFFAOYSA-N -1 2 439.921 3.479 50 0 IGAALM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)no1 ZINC000016130450 556584830 /nfs/dbraw/zinc/58/48/30/556584830.db2.gz RNIFVRFVGXBFQR-UHFFFAOYSA-N -1 2 433.920 3.300 50 0 IGAALM CCOc1cc2c(cc1NS(=O)(=O)c1cc(/C=C/C(=O)[O-])ccc1OC)O[C@H](C)C2 ZINC000022244915 520796557 /nfs/dbraw/zinc/79/65/57/520796557.db2.gz WKZMYOMQBZVZIM-STMXVASLSA-N -1 2 433.482 3.316 50 0 IGAALM O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CC[NH+](Cc3ccccc3)CC2)c2ccc(F)cc21 ZINC000036357654 569085112 /nfs/dbraw/zinc/08/51/12/569085112.db2.gz CSXXDYZOLJFLBM-HSZRJFAPSA-N -1 2 439.487 3.199 50 0 IGAALM Cc1cc(S(=O)(=O)Nc2ccc(I)cc2C)sc1C(=O)[O-] ZINC000037043788 569139710 /nfs/dbraw/zinc/13/97/10/569139710.db2.gz IAWVXHXVDBQKHI-UHFFFAOYSA-N -1 2 437.280 3.469 50 0 IGAALM CC[C@@H](C)[C@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)C(=O)[O-] ZINC000020763652 522372416 /nfs/dbraw/zinc/37/24/16/522372416.db2.gz COPFYWOGBTWROU-DMZKTXOQSA-N -1 2 425.437 3.160 50 0 IGAALM COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC[C@@H](C)C2)c1 ZINC000033253952 556894271 /nfs/dbraw/zinc/89/42/71/556894271.db2.gz XPTKXBORVLXZLA-CQSZACIVSA-N -1 2 434.514 3.439 50 0 IGAALM COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC[C@H](C)C2)c1 ZINC000033253953 556894289 /nfs/dbraw/zinc/89/42/89/556894289.db2.gz XPTKXBORVLXZLA-AWEZNQCLSA-N -1 2 434.514 3.439 50 0 IGAALM Cc1c(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(F)(F)F)c2)cnn1-c1ccccn1 ZINC000078902698 569320094 /nfs/dbraw/zinc/32/00/94/569320094.db2.gz PESKEYNWKYESPS-UHFFFAOYSA-N -1 2 426.376 3.094 50 0 IGAALM O=C([O-])[C@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)c1ccccc1 ZINC000012297018 526946013 /nfs/dbraw/zinc/94/60/13/526946013.db2.gz WPHGWZQFWCFHAO-XMMPIXPASA-N -1 2 445.427 3.487 50 0 IGAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000008746703 556210010 /nfs/dbraw/zinc/21/00/10/556210010.db2.gz HTFWFMFDXKVICR-UHFFFAOYSA-N -1 2 446.462 3.228 50 0 IGAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C[C@@H](CC(=O)[O-])c3ccccc3)cc2)no1 ZINC000006102576 556076685 /nfs/dbraw/zinc/07/66/85/556076685.db2.gz IWGQTYOENVVRAI-INIZCTEOSA-N -1 2 443.481 3.371 50 0 IGAALM CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Br)cc2F)cc1 ZINC000048312084 557061266 /nfs/dbraw/zinc/06/12/66/557061266.db2.gz RPVLAKQWZRMUHF-UHFFFAOYSA-N -1 2 431.239 3.046 50 0 IGAALM Cc1ccc(S(=O)(=O)Nc2cccc(I)c2C(=O)[O-])c(F)c1 ZINC000225564723 557743288 /nfs/dbraw/zinc/74/32/88/557743288.db2.gz IWZVHCGYTQGNGT-UHFFFAOYSA-N -1 2 435.214 3.238 50 0 IGAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000034864525 556584331 /nfs/dbraw/zinc/58/43/31/556584331.db2.gz NYISCHGQEQZJRB-UHFFFAOYSA-N -1 2 426.450 3.447 50 0 IGAALM CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccs2)CC1 ZINC000032971120 556589128 /nfs/dbraw/zinc/58/91/28/556589128.db2.gz SCJFYPYOKUWTHW-UHFFFAOYSA-N -1 2 438.527 3.027 50 0 IGAALM COC(=O)c1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1SCC(=O)Nc1ccc(C)cc1 ZINC000015731534 568814339 /nfs/dbraw/zinc/81/43/39/568814339.db2.gz HXMDTYICCYYSFZ-UHFFFAOYSA-N -1 2 426.450 3.052 50 0 IGAALM CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2F)cc1 ZINC000032815171 556401601 /nfs/dbraw/zinc/40/16/01/556401601.db2.gz VHPVGLZUFINFAT-UHFFFAOYSA-N -1 2 446.250 3.264 50 0 IGAALM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])C1 ZINC000032962056 556580126 /nfs/dbraw/zinc/58/01/26/556580126.db2.gz WGEYBYDQKNBFIW-ZDUSSCGKSA-N -1 2 438.527 3.027 50 0 IGAALM CCCCN(C)c1ncc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-] ZINC000035397261 520438554 /nfs/dbraw/zinc/43/85/54/520438554.db2.gz JNVJODMUWRCHFM-UHFFFAOYSA-N -1 2 427.910 3.479 50 0 IGAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)c1 ZINC000012755536 526407072 /nfs/dbraw/zinc/40/70/72/526407072.db2.gz PSVRMTIIKZXXDX-UHFFFAOYSA-N -1 2 436.490 3.371 50 0 IGAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C[C@H](CC(=O)[O-])c3ccccc3)cc2)no1 ZINC000006102580 556076659 /nfs/dbraw/zinc/07/66/59/556076659.db2.gz IWGQTYOENVVRAI-MRXNPFEDSA-N -1 2 443.481 3.371 50 0 IGAALM Cc1cc(C(=O)[O-])c(NS(=O)(=O)c2ccc(CCNC(=O)CC(C)C)s2)cc1F ZINC000096011297 569379786 /nfs/dbraw/zinc/37/97/86/569379786.db2.gz GSXDJTXFGICQLY-UHFFFAOYSA-N -1 2 442.534 3.399 50 0 IGAALM CC(C)C[C@H](NC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1)C(=O)[O-] ZINC000020763042 519384182 /nfs/dbraw/zinc/38/41/82/519384182.db2.gz KWAMQJKXYGOFSY-INIZCTEOSA-N -1 2 425.437 3.160 50 0 IGAALM O=C([O-])CN1C(=O)/C(=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC1=S ZINC000083328267 557057494 /nfs/dbraw/zinc/05/74/94/557057494.db2.gz AYYZGBLLDDNXII-DHDCSXOGSA-N -1 2 430.463 3.177 50 0 IGAALM O=C([O-])CCC(=O)c1cccc(NS(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)c1 ZINC000253424315 569267029 /nfs/dbraw/zinc/26/70/29/569267029.db2.gz DJVAAQMCTZVMDY-UHFFFAOYSA-N -1 2 430.797 3.236 50 0 IGAALM CC(C)(C)OC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-] ZINC000002555054 555787314 /nfs/dbraw/zinc/78/73/14/555787314.db2.gz FIKNCGRWSBGBKP-JTQLQIEISA-N -1 2 439.100 3.438 50 0 IGAALM CC1=C/C(=N\N=C2\NC(=O)C(CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)CC(C)(C)C1 ZINC000015746669 557119243 /nfs/dbraw/zinc/11/92/43/557119243.db2.gz YLXKJNWCJDIKFN-DTVDJLOLSA-N -1 2 428.514 3.423 50 0 IGAALM CC1=C/C(=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)CC(C)(C)C1 ZINC000015746669 557119250 /nfs/dbraw/zinc/11/92/50/557119250.db2.gz YLXKJNWCJDIKFN-DTVDJLOLSA-N -1 2 428.514 3.423 50 0 IGAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 ZINC000013032912 556442944 /nfs/dbraw/zinc/44/29/44/556442944.db2.gz KVLHLWFENHUORY-UHFFFAOYSA-N -1 2 441.387 3.399 50 0 IGAALM O=C([O-])[C@H](Cc1ccc(F)cc1)NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000095464004 569370398 /nfs/dbraw/zinc/37/03/98/569370398.db2.gz ZRJZMMRMAVUKBF-KRWDZBQOSA-N -1 2 448.497 3.114 50 0 IGAALM COc1ccc(OC)c(S(=O)(=O)Nc2cnc(N3CCCCCCC3)c(C(=O)[O-])c2)c1 ZINC000035397595 524882338 /nfs/dbraw/zinc/88/23/38/524882338.db2.gz XJWBBMDPFRUGPR-UHFFFAOYSA-N -1 2 449.529 3.368 50 0 IGAALM COC(=O)c1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1SCC(=O)Nc1cc(C)ccc1C ZINC000015731533 568814400 /nfs/dbraw/zinc/81/44/00/568814400.db2.gz VHZUAQVXHLJXCJ-UHFFFAOYSA-N -1 2 440.477 3.361 50 0 IGAALM O=C([N-]C(=O)c1ccc(Cl)cc1)OCCOC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000001805325 568908713 /nfs/dbraw/zinc/90/87/13/568908713.db2.gz QTIQNHJYUUVFNN-UHFFFAOYSA-N -1 2 425.224 3.426 50 0 IGAALM Cc1cc(S(=O)(=O)Nc2ccc(C)c(I)c2)sc1C(=O)[O-] ZINC000035276735 525421838 /nfs/dbraw/zinc/42/18/38/525421838.db2.gz MALPYZFTYSJZID-UHFFFAOYSA-N -1 2 437.280 3.469 50 0 IGAALM Cc1c(C(=O)[O-])sc(S(=O)(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)c1C(=O)[O-] ZINC000008720043 569471490 /nfs/dbraw/zinc/47/14/90/569471490.db2.gz FNYWMARWYHNHTA-UHFFFAOYSA-N -1 2 449.510 3.330 50 0 IGAALM