smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])/C=C/c1ccccc1[NH+]1CCCCCCC1 ZINC000020527173 171240143 /nfs/dbraw/zinc/24/01/43/171240143.db2.gz VFIOJPGSJVBFPK-ZHACJKMWSA-N 0 2 259.349 3.555 10 0 CHAELN C[C@@H]1CCC[C@H](n2c(=O)c3ccsc3[nH]c2=S)C1 ZINC000035698604 172367010 /nfs/dbraw/zinc/36/70/10/172367010.db2.gz QUUFNQWQKHNGTI-BDAKNGLRSA-N 0 2 280.418 3.872 10 0 CHAELN C[C@H](c1cccs1)n1c(=O)c2sccc2[nH]c1=S ZINC000035737261 172390500 /nfs/dbraw/zinc/39/05/00/172390500.db2.gz NEACAJIJCMOHQH-SSDOTTSWSA-N 0 2 294.426 3.791 10 0 CHAELN CC(C)c1[nH+]c2cc(C(=O)[O-])ccc2n1C(C)(C)C ZINC000037309446 173111610 /nfs/dbraw/zinc/11/16/10/173111610.db2.gz IDAPWNGYAJQWHU-UHFFFAOYSA-N 0 2 260.337 3.613 10 0 CHAELN O=C([O-])c1ccc2c(c1)[nH+]c(C1CC1)n2C1CCCC1 ZINC000037309718 173113137 /nfs/dbraw/zinc/11/31/37/173113137.db2.gz DVIOEMYTWKHZCA-UHFFFAOYSA-N 0 2 270.332 3.727 10 0 CHAELN CC(C)Cn1c2cc(C(=O)[O-])ccc2[nH+]c1C(C)C ZINC000082569613 178104388 /nfs/dbraw/zinc/10/43/88/178104388.db2.gz XFVDKDWXTFVBDI-UHFFFAOYSA-N 0 2 260.337 3.514 10 0 CHAELN Cc1ccc(C(=O)c2c[nH]c3cc(F)ccc3c2=O)cc1 ZINC000085346374 179028874 /nfs/dbraw/zinc/02/88/74/179028874.db2.gz RJQJFLXKRYNIMS-UHFFFAOYSA-N 0 2 281.286 3.619 10 0 CHAELN C[C@H]1CCCC[C@H]1n1c(=O)c2ccsc2[nH]c1=S ZINC000035206646 172051448 /nfs/dbraw/zinc/05/14/48/172051448.db2.gz RCIGWMYWCJXGAZ-WCBMZHEXSA-N 0 2 280.418 3.872 10 0 CHAELN CC[C@H](C)n1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000035698161 172365230 /nfs/dbraw/zinc/36/52/30/172365230.db2.gz YTEPOYLDJDKASC-LURJTMIESA-N 0 2 268.407 3.708 10 0 CHAELN O=c1c2ccsc2[nH]c(=S)n1CC1CCCCC1 ZINC000035698640 172366661 /nfs/dbraw/zinc/36/66/61/172366661.db2.gz UXASOLOSTDLYQN-UHFFFAOYSA-N 0 2 280.418 3.701 10 0 CHAELN CC(C)C[C@@H](C)n1c(=O)c2ccsc2[nH]c1=S ZINC000035698650 172366891 /nfs/dbraw/zinc/36/68/91/172366891.db2.gz SBAUGHFJHPOUCT-MRVPVSSYSA-N 0 2 268.407 3.728 10 0 CHAELN CC(C)C[C@@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000035698646 172366961 /nfs/dbraw/zinc/36/69/61/172366961.db2.gz UEEBXIWCBBFBAA-MRVPVSSYSA-N 0 2 268.407 3.728 10 0 CHAELN O=C([O-])c1ccc2c(c1)[nH+]c(C1CC1)n2Cc1ccccc1 ZINC000040417814 174256378 /nfs/dbraw/zinc/25/63/78/174256378.db2.gz UFVKTLQCPFAKIQ-UHFFFAOYSA-N 0 2 292.338 3.660 10 0 CHAELN CC[C@@H](C)[C@@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000042558013 174794434 /nfs/dbraw/zinc/79/44/34/174794434.db2.gz XXPBJAFBGRDBQH-HTQZYQBOSA-N 0 2 268.407 3.728 10 0 CHAELN CCCCCCc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000076818980 177108374 /nfs/dbraw/zinc/10/83/74/177108374.db2.gz HKEMATHWRQPORI-UHFFFAOYSA-N 0 2 276.376 3.945 10 0 CHAELN FC1(F)CCC[C@H]([NH2+][C@@H](c2ncn[nH]2)C2CCCCC2)C1 ZINC000330206458 228066117 /nfs/dbraw/zinc/06/61/17/228066117.db2.gz DGLLMAQNVMEVIW-QWHCGFSZSA-N 0 2 298.381 3.594 10 0 CHAELN CC(C)c1ccccc1Nc1cccc(C(=O)[O-])[nH+]1 ZINC000051041937 519846901 /nfs/dbraw/zinc/84/69/01/519846901.db2.gz CHGPMTICTHISHB-UHFFFAOYSA-N 0 2 256.305 3.647 10 0 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