smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@@H]2CCCCO2)=C(C)N1 ZINC000113288186 571438544 /nfs/dbraw/zinc/43/85/44/571438544.db2.gz SOOCCEZHZUEQKC-WXVAWEFUSA-N 0 0 625.656 3.330 20 5 KGBDRN CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@@H]2CCCCO2)=C(C)N1 ZINC000113288188 571438575 /nfs/dbraw/zinc/43/85/75/571438575.db2.gz SOOCCEZHZUEQKC-CUNXSJBXSA-N 0 0 625.656 3.330 20 5 KGBDRN CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@H]2CCCCO2)=C(C)N1 ZINC000113288191 571438604 /nfs/dbraw/zinc/43/86/04/571438604.db2.gz SOOCCEZHZUEQKC-AJTFRIOCSA-N 0 0 625.656 3.330 20 5 KGBDRN CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@H]2CCCCO2)=C(C)N1 ZINC000113288193 571438713 /nfs/dbraw/zinc/43/87/13/571438713.db2.gz 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ZINC000514291978 1059257767 /nfs/dbraw/zinc/25/77/67/1059257767.db2.gz INXPVYRGRYIMOQ-UHFFFAOYSA-N 0 0 584.573 3.134 20 5 KGBDRN COc1ccc(CCNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)cc1OC ZINC000514292000 1059256239 /nfs/dbraw/zinc/25/62/39/1059256239.db2.gz IXDIXRKTKJBKEN-UHFFFAOYSA-N 0 0 560.673 3.362 20 5 KGBDRN CN(Cc1cccc(Cl)c1)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514292112 1059255586 /nfs/dbraw/zinc/25/55/86/1059255586.db2.gz KQRVUUMFUHIDGV-UHFFFAOYSA-N 0 0 537.038 3.144 20 5 KGBDRN CCOC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)cc([N+](=O)[O-])c1 ZINC000514292113 1059255607 /nfs/dbraw/zinc/25/56/07/1059255607.db2.gz KWZPYLPMSMIZFC-UHFFFAOYSA-N 0 0 546.602 3.035 20 5 KGBDRN O=C(NCc1ccc(F)cc1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514292123 1059255442 /nfs/dbraw/zinc/25/54/42/1059255442.db2.gz KURPHYFAWUVWCK-UHFFFAOYSA-N 0 0 504.584 3.441 20 5 KGBDRN 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