smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cccc(COc2ccc3nc(SCC(=O)c4ccc([O-])c(O)c4)[nH]c3c2)c1 ZINC000013782384 562992500 /nfs/dbraw/zinc/99/25/00/562992500.db2.gz ORDFMOABCOOVLS-UHFFFAOYSA-N -1 3 464.499 4.315 1 10 JICFHM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)n1 ZINC000005729288 562934633 /nfs/dbraw/zinc/93/46/33/562934633.db2.gz DJISHDONRUFUKX-UHFFFAOYSA-N -1 3 498.568 4.430 1 10 JICFHM O=C1N(Cc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C(=O)C12CCCC2 ZINC000013809145 562995542 /nfs/dbraw/zinc/99/55/42/562995542.db2.gz QUVQSPGHQFSCMO-UHFFFAOYSA-N -1 3 478.556 4.380 1 10 JICFHM O=C1N(Cc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C(=O)C12CCCC2 ZINC000013809145 562995544 /nfs/dbraw/zinc/99/55/44/562995544.db2.gz QUVQSPGHQFSCMO-UHFFFAOYSA-N -1 3 478.556 4.380 1 10 JICFHM COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3[O-])C[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000040914054 563155137 /nfs/dbraw/zinc/15/51/37/563155137.db2.gz XUUKOWGPQSYKBO-HXUWFJFHSA-N -1 3 465.531 4.369 1 10 JICFHM COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000040873568 563151766 /nfs/dbraw/zinc/15/17/66/563151766.db2.gz UPKHLAYDTZVLHX-NRFANRHFSA-N -1 3 457.939 4.057 1 10 JICFHM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)no1 ZINC000005729290 562934615 /nfs/dbraw/zinc/93/46/15/562934615.db2.gz KNTUWVYQXDZHBV-UHFFFAOYSA-N -1 3 473.514 4.320 1 10 JICFHM COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3[O-])C[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000029044054 563092092 /nfs/dbraw/zinc/09/20/92/563092092.db2.gz XUUKOWGPQSYKBO-FQEVSTJZSA-N -1 3 465.531 4.369 1 10 JICFHM COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3Cl)C2)c([O-])c1 ZINC000040875707 563152327 /nfs/dbraw/zinc/15/23/27/563152327.db2.gz GNWZXFBKFKNQSX-OAQYLSRUSA-N -1 3 457.939 4.057 1 10 JICFHM C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593577 560065122 /nfs/dbraw/zinc/06/51/22/560065122.db2.gz KZBVMTUCMLZJAW-FCTLNWHPSA-N -1 3 487.552 4.044 1 10 biogenic,in-vitro JICFHM O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccc3cccnc3c2[O-])CC1 ZINC000053293694 563205524 /nfs/dbraw/zinc/20/55/24/563205524.db2.gz ASPGJTMDXOFUMN-UHFFFAOYSA-N -1 3 459.571 4.114 1 10 JICFHM COc1cc(Cn2c3ccc([O-])c(CN(C)C)c3c3c2C(=O)c2ccccc2C3=O)cc(OC)c1 ZINC000001662979 562923135 /nfs/dbraw/zinc/92/31/35/562923135.db2.gz AFWUHDKGNJUUKF-UHFFFAOYSA-N -1 3 470.525 4.249 1 10 JICFHM COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)c([O-])c1 ZINC000040873570 563151770 /nfs/dbraw/zinc/15/17/70/563151770.db2.gz UPKHLAYDTZVLHX-OAQYLSRUSA-N -1 3 457.939 4.057 1 10 JICFHM O=C1N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)N(c2ccccc2)C(=O)C12CCCC2 ZINC000013809143 562995574 /nfs/dbraw/zinc/99/55/74/562995574.db2.gz VREPSRKNLONPTF-UHFFFAOYSA-N -1 3 464.529 4.385 1 10 JICFHM O=C1N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)N(c2ccccc2)C(=O)C12CCCC2 ZINC000013809143 562995576 /nfs/dbraw/zinc/99/55/76/562995576.db2.gz VREPSRKNLONPTF-UHFFFAOYSA-N -1 3 464.529 4.385 1 10 JICFHM COc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2[O-])C[C@@H]1c1ccc(O)c(OC)c1 ZINC000040896422 563154011 /nfs/dbraw/zinc/15/40/11/563154011.db2.gz UDLWPWHEHICKFH-LJQANCHMSA-N -1 3 465.531 4.369 1 10 JICFHM CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN3CCCC3)c2)c(Cl)c1Cl ZINC000029348102 563101454 /nfs/dbraw/zinc/10/14/54/563101454.db2.gz UOHAMBFYNFWJON-UHFFFAOYSA-N -1 3 452.334 4.468 1 10 JICFHM COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CCN1CCC[C@H]1C(=O)[O-])(c1ccccc1)C2=O ZINC000028571951 563071130 /nfs/dbraw/zinc/07/11/30/563071130.db2.gz GSEHNHXNKLHNBD-NPMXOYFQSA-N -1 3 462.329 4.258 1 10 JICFHM O=C(COc1cccnc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040411786 563140885 /nfs/dbraw/zinc/14/08/85/563140885.db2.gz NVJZGLURRLARGB-OAQYLSRUSA-N -1 3 464.865 4.182 1 10 JICFHM O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Cc2ccccc2)c(O)c(O)c1[O-] ZINC000029464713 563104024 /nfs/dbraw/zinc/10/40/24/563104024.db2.gz CGSIJNKVBVZVLU-UHFFFAOYSA-N -1 3 475.522 4.479 1 10 JICFHM O=C(COc1cccnc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040411783 563140872 /nfs/dbraw/zinc/14/08/72/563140872.db2.gz NVJZGLURRLARGB-NRFANRHFSA-N -1 3 464.865 4.182 1 10 JICFHM COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3Cl)C2)c([O-])c1 ZINC000040875704 563152304 /nfs/dbraw/zinc/15/23/04/563152304.db2.gz GNWZXFBKFKNQSX-NRFANRHFSA-N -1 3 457.939 4.057 1 10 JICFHM COc1cc2c(c(OC)c1[O-])-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)Cc1ccccc1[O-])CC2 ZINC000014712618 563006266 /nfs/dbraw/zinc/00/62/66/563006266.db2.gz GIMKKBXYBJRFFI-FQEVSTJZSA-N -1 3 463.530 4.270 1 10 JICFHM COc1cc2c(c(OC)c1[O-])-c1ccc(OC)c(=O)cc1[C@@H]([N@@H+](C)Cc1ccccc1[O-])CC2 ZINC000014712618 563006267 /nfs/dbraw/zinc/00/62/67/563006267.db2.gz GIMKKBXYBJRFFI-FQEVSTJZSA-N -1 3 463.530 4.270 1 10 JICFHM COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CCN1CCC[C@H]1C(=O)[O-])(c1ccccc1)C2=O ZINC000028571952 563071150 /nfs/dbraw/zinc/07/11/50/563071150.db2.gz GSEHNHXNKLHNBD-WNSKOXEYSA-N -1 3 462.329 4.258 1 10 JICFHM COc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2[O-])C[C@H]1c1ccc(O)c(OC)c1 ZINC000029044065 563092099 /nfs/dbraw/zinc/09/20/99/563092099.db2.gz UDLWPWHEHICKFH-IBGZPJMESA-N -1 3 465.531 4.369 1 10 JICFHM