smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(SC(=Cc2ccc(C(=O)[O-])cc2)C(=O)[O-])[nH]1 ZINC000006588245 181358174 /nfs/dbraw/zinc/35/81/74/181358174.db2.gz MHPOHFGFNHUORR-POHAHGRESA-N -2 1 305.315 2.029 40 0 DEABML Cc1nc(SC(=Cc2ccc(C(=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000006588245 181358176 /nfs/dbraw/zinc/35/81/76/181358176.db2.gz MHPOHFGFNHUORR-POHAHGRESA-N -2 1 305.315 2.029 40 0 DEABML CC(C)(C)c1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1 ZINC000058038102 184070299 /nfs/dbraw/zinc/07/02/99/184070299.db2.gz PZOFEEJFJJFAMS-UHFFFAOYSA-N -2 1 302.330 2.345 40 0 DEABML CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)c([O-])c(F)c1)C(=O)[O-] ZINC000016697105 401820222 /nfs/dbraw/zinc/82/02/22/401820222.db2.gz FWRXLQAYDCVCPC-JTQLQIEISA-N -2 1 317.288 2.191 40 0 DEABML CCCN(CCCS(=O)(=O)[O-])c1ccc(N=O)c([O-])c1 ZINC000028630897 401852631 /nfs/dbraw/zinc/85/26/31/401852631.db2.gz FNTOMPCYJCXKDL-UHFFFAOYSA-N -2 1 302.352 2.284 40 0 DEABML O=C([O-])c1cccc(-n2cccc2C=C2SC(=O)[N-]C2=O)c1 ZINC000409107873 227249841 /nfs/dbraw/zinc/24/98/41/227249841.db2.gz XJZWTTHRYSWPSK-XYOKQWHBSA-N -2 1 314.322 2.499 40 0 DEABML Cc1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)[n-]1 ZINC000020231078 301066288 /nfs/dbraw/zinc/06/62/88/301066288.db2.gz LUZXGSRCYGQGQF-UHFFFAOYSA-N -2 1 323.157 2.028 40 0 DEABML Cc1cc(C)c(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c(C)c1 ZINC000223444998 402311029 /nfs/dbraw/zinc/31/10/29/402311029.db2.gz GMPPGXSGZIDILH-UHFFFAOYSA-N -2 1 316.357 2.291 40 0 DEABML CNc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1 ZINC000217712270 402293353 /nfs/dbraw/zinc/29/33/53/402293353.db2.gz NWDWBERXTKICMZ-UHFFFAOYSA-N -2 1 306.343 2.227 40 0 DEABML CC(C)c1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1 ZINC000223445421 402311025 /nfs/dbraw/zinc/31/10/25/402311025.db2.gz QNBNVPIJSDGQJH-UHFFFAOYSA-N -2 1 316.357 2.490 40 0 DEABML Cc1nc(COc2cccc3ccccc32)[n-]c(=O)c1CC(=O)[O-] ZINC000217392513 563713803 /nfs/dbraw/zinc/71/38/03/563713803.db2.gz AKVGCXUGYASNSY-UHFFFAOYSA-N -2 1 324.336 2.438 40 0 DEABML O=C([O-])Cn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21 ZINC000115660098 355770272 /nfs/dbraw/zinc/77/02/72/355770272.db2.gz RXVXJXIKQJDDGX-WZUFQYTHSA-N -2 1 302.311 2.050 40 0 DEABML O=C([O-])CCC(=O)CCC(=O)c1ccc([O-])c2ncccc12 ZINC000001580194 401708681 /nfs/dbraw/zinc/70/86/81/401708681.db2.gz SDIIGLWXEVMFDA-UHFFFAOYSA-N -2 1 301.298 2.337 40 0 in-vivo DEABML CC(C)(C)c1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000217385646 402292017 /nfs/dbraw/zinc/29/20/17/402292017.db2.gz ACQBIECDQXNUIO-UHFFFAOYSA-N -2 1 316.357 2.274 40 0 DEABML CC(C)c1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000217387825 563713710 /nfs/dbraw/zinc/71/37/10/563713710.db2.gz ZIMOEKIQXMUJJW-UHFFFAOYSA-N -2 1 302.330 2.099 40 0 DEABML O=C([O-])Cc1cnc(COc2cccc3ccccc32)[n-]c1=O ZINC000217387030 563713904 /nfs/dbraw/zinc/71/39/04/563713904.db2.gz CTIOHDOMAFTRHN-UHFFFAOYSA-N -2 1 310.309 2.129 40 0 DEABML Cc1cc(C)c(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c(C)c1 ZINC000217392723 563714027 /nfs/dbraw/zinc/71/40/27/563714027.db2.gz JPABUYZUOQRAIQ-UHFFFAOYSA-N -2 1 316.357 2.210 40 0 DEABML CC(C)c1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000217387594 563714123 /nfs/dbraw/zinc/71/41/23/563714123.db2.gz CAKZPBSTUJEXMC-UHFFFAOYSA-N -2 1 302.330 2.099 40 0 DEABML Nc1ccc(Sc2n[n-]c(C(F)(F)F)n2)c(C(=O)[O-])c1 ZINC000078406710 401850244 /nfs/dbraw/zinc/85/02/44/401850244.db2.gz KITNZOWIXQMVGG-UHFFFAOYSA-N -2 1 304.253 2.255 40 0 DEABML CC(C)c1ccccc1OCc1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000223445254 402310796 /nfs/dbraw/zinc/31/07/96/402310796.db2.gz WYZQTXOERRUNLV-UHFFFAOYSA-N -2 1 316.357 2.490 40 0 DEABML Cc1nc(COc2ccccc2C(C)C)[n-]c(=O)c1CC(=O)[O-] ZINC000217393030 563713816 /nfs/dbraw/zinc/71/38/16/563713816.db2.gz JKWAPFHVKSPKQK-UHFFFAOYSA-N -2 1 316.357 2.408 40 0 DEABML Cc1nc(COc2ccc(C(C)C)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000217393256 563714129 /nfs/dbraw/zinc/71/41/29/563714129.db2.gz WJHQAEOQFGAFNP-UHFFFAOYSA-N -2 1 316.357 2.408 40 0 DEABML O=C([O-])CN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000409148429 227249066 /nfs/dbraw/zinc/24/90/66/227249066.db2.gz PTAAPAYBINZFRK-RUDMXATFSA-N -2 1 313.718 2.167 40 0 DEABML O=C([O-])c1c(Br)c([O-])cc(O)c1Br ZINC000003844115 304216748 /nfs/dbraw/zinc/21/67/48/304216748.db2.gz OPXCQMDSRYNBRW-UHFFFAOYSA-N -2 1 311.913 2.321 40 0 DEABML O=C([O-])C[C@@H](CS(=O)(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000011919415 354024050 /nfs/dbraw/zinc/02/40/50/354024050.db2.gz ZEQRZNHYZRYMQT-ZDUSSCGKSA-N -2 1 320.366 2.424 40 0 DEABML O=C1[N-]C(=S)NC(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000033837794 354159994 /nfs/dbraw/zinc/15/99/94/354159994.db2.gz FXGOFOHRQXGDGR-UHFFFAOYSA-N -2 1 317.153 2.454 40 0 DEABML O=C1[N-]C(=S)NC(=O)/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000033837794 354159997 /nfs/dbraw/zinc/15/99/97/354159997.db2.gz FXGOFOHRQXGDGR-UHFFFAOYSA-N -2 1 317.153 2.454 40 0 DEABML CC(C)(C)OC(=O)N[C@@H](Cc1ccc([O-])c(F)c1F)C(=O)[O-] ZINC000016697133 331568830 /nfs/dbraw/zinc/56/88/30/331568830.db2.gz AQIWKONTLIVVTR-QMMMGPOBSA-N -2 1 317.288 2.191 40 0 DEABML Nc1cc(C(=O)[O-])ccc1Sc1n[n-]c(C(F)(F)F)n1 ZINC000078406753 401850554 /nfs/dbraw/zinc/85/05/54/401850554.db2.gz DBBBOHPVAIATCE-UHFFFAOYSA-N -2 1 304.253 2.255 40 0 DEABML O=C([O-])C[C@H](CS(=O)(=O)c1ccc([O-])cc1)c1ccccc1 ZINC000011919416 354023586 /nfs/dbraw/zinc/02/35/86/354023586.db2.gz ZEQRZNHYZRYMQT-CYBMUJFWSA-N -2 1 320.366 2.424 40 0 DEABML O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000020001893 401823230 /nfs/dbraw/zinc/82/32/30/401823230.db2.gz GYCAAXMZINOUKC-UHFFFAOYSA-N -2 1 313.281 2.464 40 0 DEABML O=C([O-])c1cc(=O)n(-c2ccc(Br)cc2F)[n-]1 ZINC000217702944 304226443 /nfs/dbraw/zinc/22/64/43/304226443.db2.gz IVQOHMKPLFWVQA-UHFFFAOYSA-N -2 1 301.071 2.178 40 0 DEABML Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)c(C(=O)[O-])c1 ZINC000001614990 303495745 /nfs/dbraw/zinc/49/57/45/303495745.db2.gz ATYXPTXSXDFIEM-UHFFFAOYSA-N -2 1 303.158 2.279 40 0 DEABML