smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)[NH2+]1 ZINC000002934332 562926153 /nfs/dbraw/zinc/92/61/53/562926153.db2.gz OBLLTBUYKVHMMX-XXBNENTESA-N 1 2 451.320 4.857 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000026160618 563022797 /nfs/dbraw/zinc/02/27/97/563022797.db2.gz FZDZMKLACAFRFJ-XMMPIXPASA-N 1 2 476.448 4.878 1 10 JJCFLO CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171224 563023292 /nfs/dbraw/zinc/02/32/92/563023292.db2.gz OGNLUKZPJQSXAY-SBUREZEXSA-N 1 2 456.030 4.793 1 10 JJCFLO CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171215 563023304 /nfs/dbraw/zinc/02/33/04/563023304.db2.gz OGNLUKZPJQSXAY-GAJHUEQPSA-N 1 2 456.030 4.793 1 10 JJCFLO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2)nc1CSc1cccc(OC)c1 ZINC000040981165 563162544 /nfs/dbraw/zinc/16/25/44/563162544.db2.gz CAIXTFHWYUTIDZ-UHFFFAOYSA-N 1 2 479.558 4.671 1 10 JJCFLO Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)[NH2+]1 ZINC000002934331 562926177 /nfs/dbraw/zinc/92/61/77/562926177.db2.gz OBLLTBUYKVHMMX-WMZHIEFXSA-N 1 2 451.320 4.857 1 10 JJCFLO Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(Br)c2)[NH2+]1 ZINC000002934958 562926231 /nfs/dbraw/zinc/92/62/31/562926231.db2.gz NGBWNIZBOWNBIS-WMZHIEFXSA-N 1 2 451.320 4.857 1 10 JJCFLO CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH+]3CCCCC3)c2)c(Cl)c1Cl ZINC000029333031 563100661 /nfs/dbraw/zinc/10/06/61/563100661.db2.gz ISLYYIYIYXDONA-UHFFFAOYSA-N 1 2 466.361 4.858 1 10 JJCFLO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2)nc1CSc1ccc(F)c(F)c1 ZINC000040859917 563149833 /nfs/dbraw/zinc/14/98/33/563149833.db2.gz AWUNSHQUKDVPGZ-UHFFFAOYSA-N 1 2 485.512 4.941 1 10 JJCFLO COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)s2)cc1F ZINC000034637897 563114342 /nfs/dbraw/zinc/11/43/42/563114342.db2.gz SBEBXIWVGHBOSL-IYBDPMFKSA-N 1 2 489.638 4.859 1 10 JJCFLO Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)[NH2+]1 ZINC000002934335 562926159 /nfs/dbraw/zinc/92/61/59/562926159.db2.gz OBLLTBUYKVHMMX-CVDCTZTESA-N 1 2 451.320 4.857 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026147722 563022339 /nfs/dbraw/zinc/02/23/39/563022339.db2.gz KSKWYEHABWOAAB-DEOSSOPVSA-N 1 2 475.555 4.590 1 10 JJCFLO CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171219 563023328 /nfs/dbraw/zinc/02/33/28/563023328.db2.gz OGNLUKZPJQSXAY-HXOBKFHXSA-N 1 2 456.030 4.793 1 10 JJCFLO CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026935445 563037467 /nfs/dbraw/zinc/03/74/67/563037467.db2.gz BCPPFWWVLOMAOB-UHFFFAOYSA-N 1 2 452.492 4.810 1 10 JJCFLO CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3NC)c3ccc(Cl)cc3[nH+]c12 ZINC000029472047 563104633 /nfs/dbraw/zinc/10/46/33/563104633.db2.gz FSPJIJUSXMUZEX-UHFFFAOYSA-N 1 2 483.981 4.558 1 10 JJCFLO COc1ccc(CN2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(O)c1 ZINC000045227119 563179954 /nfs/dbraw/zinc/17/99/54/563179954.db2.gz YYCMYUPKZPNVMF-UHFFFAOYSA-N 1 2 468.544 4.603 1 10 JJCFLO CCOC(=O)Nc1cc(CO)cc(Nc2c3cccc(OC)c3[nH+]c3c(C(=O)NC)cccc23)c1 ZINC000027524962 563045490 /nfs/dbraw/zinc/04/54/90/563045490.db2.gz WSFTXFLCWLPFNI-UHFFFAOYSA-N 1 2 474.517 4.561 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2cc(Cl)cc(Cl)c2)CC1 ZINC000026159082 563022671 /nfs/dbraw/zinc/02/26/71/563022671.db2.gz BLNGWPPSNPVYKG-DEOSSOPVSA-N 1 2 476.448 4.878 1 10 JJCFLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2cc([N+](=O)[O-])ccc21 ZINC000026851544 563037302 /nfs/dbraw/zinc/03/73/02/563037302.db2.gz GKCKJTXXAWXZFL-UHFFFAOYSA-N 1 2 452.492 4.728 1 10 JJCFLO COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(F)cc3[nH+]c12 ZINC000027731950 563050809 /nfs/dbraw/zinc/05/08/09/563050809.db2.gz UCBFPAOKMFUREY-UHFFFAOYSA-N 1 2 454.527 4.717 1 10 JJCFLO CNC(=O)c1cccc2c(Nc3ccc(NC(=O)OC)cc3NC)c3cccc(OC)c3[nH+]c12 ZINC000029341030 563100956 /nfs/dbraw/zinc/10/09/56/563100956.db2.gz VSPPCNSTFHLRNI-UHFFFAOYSA-N 1 2 459.506 4.720 1 10 JJCFLO CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2cc[nH+]c2)nc1CSc1ccc(F)cc1 ZINC000040422748 563141960 /nfs/dbraw/zinc/14/19/60/563141960.db2.gz UGWNMGONBGJBEJ-UHFFFAOYSA-N 1 2 467.522 4.802 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026147729 563022357 /nfs/dbraw/zinc/02/23/57/563022357.db2.gz KSKWYEHABWOAAB-XMMPIXPASA-N 1 2 475.555 4.590 1 10 JJCFLO CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1)S(C)(=O)=O ZINC000026840983 563036877 /nfs/dbraw/zinc/03/68/77/563036877.db2.gz KJMBDSFROMQENU-UHFFFAOYSA-N 1 2 464.503 4.742 1 10 JJCFLO Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)[NH2+]1 ZINC000002934327 562926188 /nfs/dbraw/zinc/92/61/88/562926188.db2.gz OBLLTBUYKVHMMX-AUSIDOKSSA-N 1 2 451.320 4.857 1 10 JJCFLO CC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3c(C)cccc23)cc1)S(C)(=O)=O ZINC000026842384 563036896 /nfs/dbraw/zinc/03/68/96/563036896.db2.gz KCKKRVQCMJXYOT-UHFFFAOYSA-N 1 2 464.503 4.661 1 10 JJCFLO CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH+](CC)CC)c2)c(Cl)c1Cl ZINC000029348098 563101438 /nfs/dbraw/zinc/10/14/38/563101438.db2.gz DUWXBJVOKOPPBN-UHFFFAOYSA-N 1 2 454.350 4.714 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000026160610 563022809 /nfs/dbraw/zinc/02/28/09/563022809.db2.gz FZDZMKLACAFRFJ-DEOSSOPVSA-N 1 2 476.448 4.878 1 10 JJCFLO COc1ccc(CN2CC[NH+](CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000045302680 563186551 /nfs/dbraw/zinc/18/65/51/563186551.db2.gz SQXFUONBSABMAQ-MHZLTWQESA-N 1 2 467.009 4.978 1 10 JJCFLO Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(Br)c2)[NH2+]1 ZINC000002934963 562926216 /nfs/dbraw/zinc/92/62/16/562926216.db2.gz NGBWNIZBOWNBIS-CVDCTZTESA-N 1 2 451.320 4.857 1 10 JJCFLO Cn1cc[nH+]c1-c1ccc(O)c(Cn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc2=O)c1 ZINC000028603963 563071448 /nfs/dbraw/zinc/07/14/48/563071448.db2.gz XAEFRVVUHDAALT-UHFFFAOYSA-N 1 2 484.356 4.695 1 10 JJCFLO CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3[nH+]c12 ZINC000029392536 563101864 /nfs/dbraw/zinc/10/18/64/563101864.db2.gz AOEFNHHZXTXKAT-UHFFFAOYSA-N 1 2 484.965 4.525 1 10 JJCFLO CNC(=O)c1ccc(Cl)c2c(Nc3ccc(NS(C)(=O)=O)cc3NC)c3ccccc3[nH+]c12 ZINC000029472315 563104754 /nfs/dbraw/zinc/10/47/54/563104754.db2.gz FTWSWGZORMQUSO-UHFFFAOYSA-N 1 2 483.981 4.558 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2cc(Cl)cc(Cl)c2)CC1 ZINC000026159089 563022664 /nfs/dbraw/zinc/02/26/64/563022664.db2.gz BLNGWPPSNPVYKG-XMMPIXPASA-N 1 2 476.448 4.878 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2ccc(C)c(Cl)c2)CC1 ZINC000026171234 563023297 /nfs/dbraw/zinc/02/32/97/563023297.db2.gz LNTPLYIYFNDUKU-RUZDIDTESA-N 1 2 456.030 4.533 1 10 JJCFLO CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171210 563023299 /nfs/dbraw/zinc/02/32/99/563023299.db2.gz OGNLUKZPJQSXAY-UZUQRXQVSA-N 1 2 456.030 4.793 1 10 JJCFLO Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(Br)c2)[NH2+]1 ZINC000002934957 562926258 /nfs/dbraw/zinc/92/62/58/562926258.db2.gz NGBWNIZBOWNBIS-AUSIDOKSSA-N 1 2 451.320 4.857 1 10 JJCFLO Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(Br)c2)[NH2+]1 ZINC000002934961 562926263 /nfs/dbraw/zinc/92/62/63/562926263.db2.gz NGBWNIZBOWNBIS-XXBNENTESA-N 1 2 451.320 4.857 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000026165008 563022869 /nfs/dbraw/zinc/02/28/69/563022869.db2.gz FDZKTAUOPVLQQC-RUZDIDTESA-N 1 2 456.030 4.533 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2ccc(C)c(Cl)c2)CC1 ZINC000026171239 563023325 /nfs/dbraw/zinc/02/33/25/563023325.db2.gz LNTPLYIYFNDUKU-VWLOTQADSA-N 1 2 456.030 4.533 1 10 JJCFLO CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Cl)cc3[nH+]c12 ZINC000027724508 563050385 /nfs/dbraw/zinc/05/03/85/563050385.db2.gz SXQPPISSXOBLOK-UHFFFAOYSA-N 1 2 498.008 4.582 1 10 JJCFLO COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1F ZINC000029125000 563094517 /nfs/dbraw/zinc/09/45/17/563094517.db2.gz AMRSNVKLFBUABO-IYBDPMFKSA-N 1 2 475.611 4.550 1 10 JJCFLO Nc1ncc(-c2ccc(OCC[NH+]3CCOCC3)cc2)cc1OCc1c(Cl)cccc1Cl ZINC000038430599 563134475 /nfs/dbraw/zinc/13/44/75/563134475.db2.gz SWSODYAMDICARQ-UHFFFAOYSA-N 1 2 474.388 4.928 1 10 JJCFLO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000026165003 563022884 /nfs/dbraw/zinc/02/28/84/563022884.db2.gz FDZKTAUOPVLQQC-VWLOTQADSA-N 1 2 456.030 4.533 1 10 JJCFLO COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2csc(C)c2)cc1F ZINC000035999196 563121850 /nfs/dbraw/zinc/12/18/50/563121850.db2.gz ZUFXCYHDZSDIDZ-IYBDPMFKSA-N 1 2 489.638 4.859 1 10 JJCFLO COc1ccc(CN2CC[NH+](CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000045302681 563186577 /nfs/dbraw/zinc/18/65/77/563186577.db2.gz SQXFUONBSABMAQ-HHHXNRCGSA-N 1 2 467.009 4.978 1 10 JJCFLO