smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)(CO)CO)CC2)cc1 ZINC000003924194 562929960 /nfs/dbraw/zinc/92/99/60/562929960.db2.gz NILIMKWDWHKQOZ-UHFFFAOYSA-N 0 0 482.555 -0.033 1 30 JBEFRN CCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)C(=O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)OC)OC[C@@]23[C@@H]14 ZINC000003979094 562931462 /nfs/dbraw/zinc/93/14/62/562931462.db2.gz JMNCUIIGFZOUJI-WUXZYLOCSA-N 0 0 494.493 -0.039 1 30 JBEFRN CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O ZINC000008035656 562938800 /nfs/dbraw/zinc/93/88/00/562938800.db2.gz JKTOIRNXHNUEEU-ONQHQLRZSA-N 0 0 473.475 -0.205 1 30 JBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@](C)(O)c2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000012405625 562959982 /nfs/dbraw/zinc/95/99/82/562959982.db2.gz YUGNPNQJJOBKPP-QQMARJFVSA-N 0 0 452.471 -0.577 1 30 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