smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)N1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000409010259 529695499 /nfs/dbraw/zinc/69/54/99/529695499.db2.gz BICWXIRMHMRPFD-OTIXFSKASA-N -1 0 322.342 3.135 40 5 DGBBRM O=C([O-])/C=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12 ZINC000002510968 180929182 /nfs/dbraw/zinc/92/91/82/180929182.db2.gz QZWRXQJZVOXGPE-AATRIKPKSA-N -1 0 315.310 3.069 40 5 DGBBRM C[C@@H](OC(=O)c1ccccc1C(=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000005723133 181277261 /nfs/dbraw/zinc/27/72/61/181277261.db2.gz MIWQHOAVAMOTDI-SNVBAGLBSA-N -1 0 315.281 3.211 40 5 DGBBRM Cc1cc(F)ccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000120809542 195242449 /nfs/dbraw/zinc/24/24/49/195242449.db2.gz JJGQGUDIWOVXCX-UHFFFAOYSA-N -1 0 324.333 3.152 40 5 DGBBRM Cc1cc(C(=O)Nc2cccc(C(=O)[O-])c2C)ccc1[N+](=O)[O-] ZINC000020140928 190645632 /nfs/dbraw/zinc/64/56/32/190645632.db2.gz 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323.308 3.316 40 5 DGBBRM Cc1ccn2c(/C=C/C(=O)[O-])c(-c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000002599589 431258713 /nfs/dbraw/zinc/25/87/13/431258713.db2.gz XXQSKAYULZKBNL-AATRIKPKSA-N -1 0 323.308 3.316 40 5 DGBBRM O=C([O-])[C@H](Cc1cccc([N+](=O)[O-])c1)Oc1cccc(Cl)c1 ZINC000225125386 432686709 /nfs/dbraw/zinc/68/67/09/432686709.db2.gz MMHALODLNYWQPK-AWEZNQCLSA-N -1 0 321.716 3.323 40 5 DGBBRM O=c1cc(-c2ccc(Cl)cc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000016401232 182043714 /nfs/dbraw/zinc/04/37/14/182043714.db2.gz OHPQCURKCCFOFC-UHFFFAOYSA-N -1 0 315.716 3.389 40 5 DGBBRM O=C([O-])[C@H](Cc1cccc([N+](=O)[O-])c1)Sc1ccccc1 ZINC000225126797 432686151 /nfs/dbraw/zinc/68/61/51/432686151.db2.gz WTMKMDLZRCDOAJ-AWEZNQCLSA-N -1 0 303.339 3.383 40 5 DGBBRM COc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1OC ZINC000408712799 434590103 /nfs/dbraw/zinc/59/01/03/434590103.db2.gz SARXNLJJMGBNMQ-UHFFFAOYSA-N -1 0 318.285 3.054 40 5 DGBBRM O=[N+]([O-])c1cc(-c2nc3ccccc3s2)c([O-])c([N+](=O)[O-])c1 ZINC000146260875 400648141 /nfs/dbraw/zinc/64/81/41/400648141.db2.gz RAKOOMKSAYZXPW-UHFFFAOYSA-N -1 0 317.282 3.485 40 5 DGBBRM O=C([O-])c1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000013167552 431548267 /nfs/dbraw/zinc/54/82/67/431548267.db2.gz DFBGHKPQYHNWRG-UHFFFAOYSA-N -1 0 320.688 3.199 40 5 DGBBRM Cc1cc(C)cc(O[C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])c1 ZINC000225125762 432686539 /nfs/dbraw/zinc/68/65/39/432686539.db2.gz ZTRIINRSRYXFTB-MRXNPFEDSA-N -1 0 315.325 3.286 40 5 DGBBRM O=C([O-])/C(=C/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000003845521 181048273 /nfs/dbraw/zinc/04/82/73/181048273.db2.gz TUVJTTUOKIBECK-RIYZIHGNSA-N -1 0 314.253 3.128 40 5 DGBBRM O=C([O-])CSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000006474674 181343750 /nfs/dbraw/zinc/34/37/50/181343750.db2.gz PSBSPFFXKZSXFG-UHFFFAOYSA-N -1 0 317.322 3.003 40 5 DGBBRM Cc1cc(C(=O)[O-])ccc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000013391275 181847865 /nfs/dbraw/zinc/84/78/65/181847865.db2.gz SNKOYOHUEDKKLQ-UHFFFAOYSA-N -1 0 314.297 3.162 40 5 DGBBRM O=C([O-])c1c(C(=O)Nc2cccc(Cl)c2)cccc1[N+](=O)[O-] ZINC000002451685 431252578 /nfs/dbraw/zinc/25/25/78/431252578.db2.gz HBNYOJRYNJEJAI-UHFFFAOYSA-N -1 0 320.688 3.199 40 5 DGBBRM O=C([O-])c1cc(OCc2ccccc2Cl)cc([N+](=O)[O-])c1O ZINC000216753634 546262894 /nfs/dbraw/zinc/26/28/94/546262894.db2.gz RWUHMCFZHLIJAP-UHFFFAOYSA-N -1 0 323.688 3.231 40 5 DGBBRM COc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c(OC)c1 ZINC000221078988 546265384 /nfs/dbraw/zinc/26/53/84/546265384.db2.gz XUBPQBXRVFJSCJ-UHFFFAOYSA-N -1 0 318.285 3.054 40 5 DGBBRM O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000020140882 190645905 /nfs/dbraw/zinc/64/59/05/190645905.db2.gz VEAIXSYLHRUYRN-UHFFFAOYSA-N -1 0 320.688 3.199 40 5 DGBBRM Cc1ccc(-c2noc(C=C([O-])c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000001709593 431235255 /nfs/dbraw/zinc/23/52/55/431235255.db2.gz KSGGSFQWQRMYOB-UHFFFAOYSA-N -1 0 323.308 3.379 40 5 DGBBRM Cc1ccc(O[C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])cc1C ZINC000225126514 432686429 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