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(CCS)Nc1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC001143985201 1070410857 /nfs/dbraw/zinc/41/08/57/1070410857.db2.gz BHOWJPIPAZEJRC-UHFFFAOYSA-N -3 0 471.512 0.838 20 30 JCEDRL CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)NCCOP(=O)([O-])[O-])c1nsc(N)n1 ZINC001146643384 1070523853 /nfs/dbraw/zinc/52/38/53/1070523853.db2.gz SLTIGKJCQPVRQO-QGMBQPNBSA-N -2 0 453.414 0.187 20 30 JCEDRL N#Cc1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)ccc1Cl ZINC001174401578 1068299562 /nfs/dbraw/zinc/29/95/62/1068299562.db2.gz HLHGDOJBCJRXDX-LSCFUAHRSA-N -2 0 482.777 0.823 20 30 JCEDRL N#Cc1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)ccc1Cl ZINC001174402430 1068299749 /nfs/dbraw/zinc/29/97/49/1068299749.db2.gz HLHGDOJBCJRXDX-MBMVNNNZSA-N -2 0 482.777 0.823 20 30 JCEDRL 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ODWKZZRSYNFACE-DZGCQCFKSA-N -2 0 493.500 0.502 20 30 JCEDRL [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC001182555175 1068757231 /nfs/dbraw/zinc/75/72/31/1068757231.db2.gz ODWKZZRSYNFACE-HIFRSBDPSA-N -2 0 493.500 0.502 20 30 JCEDRL [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC001182555176 1068757432 /nfs/dbraw/zinc/75/74/32/1068757432.db2.gz ODWKZZRSYNFACE-UKRRQHHQSA-N -2 0 493.500 0.502 20 30 JCEDRL [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC001182555177 1068757594 /nfs/dbraw/zinc/75/75/94/1068757594.db2.gz ODWKZZRSYNFACE-ZFWWWQNUSA-N -2 0 493.500 0.502 20 30 JCEDRL O=C(CCC(=O)C1=CC=C[CH]1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC001184240723 1068912474 /nfs/dbraw/zinc/91/24/74/1068912474.db2.gz FAPUACSGNMPWKU-BMHLXIAXSA-N -2 0 476.362 0.589 20 30 JCEDRL O=C(CCC(=O)C1=CC=C[CH]1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O 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