smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2cc1OC ZINC000013610099 562979257 /nfs/dbraw/zinc/97/92/57/562979257.db2.gz FEMXGYPLUJMECJ-UHFFFAOYSA-N 1 2 460.446 5.597 1 5 JKBFLO O=C(OCc1ccc(Cl)cc1)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2[nH+]c2ccccc21 ZINC000026750940 563035238 /nfs/dbraw/zinc/03/52/38/563035238.db2.gz BDQKQZBSECLBLP-MHZLTWQESA-N 1 2 481.935 6.645 1 5 JKBFLO COc1ccc([C@@](O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2c[nH+]cn2C)cc1 ZINC000040897897 563154150 /nfs/dbraw/zinc/15/41/50/563154150.db2.gz IFKAALRNWXMIOI-SANMLTNESA-N 1 2 455.470 5.034 1 5 JKBFLO O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3cc[nH+]c3)c(Cc3ccccc3)cc2c1 ZINC000043024400 563165277 /nfs/dbraw/zinc/16/52/77/563165277.db2.gz NWZWEGAUPAOXBG-RUZDIDTESA-N 1 2 484.487 5.595 1 5 JKBFLO O=C1S/C(=C/c2c3ccccc3[nH+]c3ccccc32)C(=O)N1Cc1ccc(Br)cc1 ZINC000043173984 563168121 /nfs/dbraw/zinc/16/81/21/563168121.db2.gz CLVMUFNPZQJGKR-LPYMAVHISA-N 1 2 475.367 6.387 1 5 JKBFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccccc4[N+](=O)[O-])cc3)c2cc1OC ZINC000013610097 562979240 /nfs/dbraw/zinc/97/92/40/562979240.db2.gz YTJWRGUFMQLAPJ-UHFFFAOYSA-N 1 2 460.446 5.597 1 5 JKBFLO O=C(OCc1ccc2c(c1)OCO2)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2[nH+]c2ccccc21 ZINC000026751656 563035260 /nfs/dbraw/zinc/03/52/60/563035260.db2.gz WDCUHHNJZSWUFN-MUUNZHRXSA-N 1 2 491.499 5.721 1 5 JKBFLO Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCC[NH+]4CCOCC4)cc3)c21 ZINC000028523163 563066825 /nfs/dbraw/zinc/06/68/25/563066825.db2.gz CHIFIFZCODWRBM-UHFFFAOYSA-N 1 2 474.582 5.180 1 5 JKBFLO COc1ccccc1Nc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)[nH+]2)c1 ZINC000045256241 563182730 /nfs/dbraw/zinc/18/27/30/563182730.db2.gz DIFGSTYSTPFHSV-UHFFFAOYSA-N 1 2 453.502 5.197 1 5 JKBFLO Cc1c(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013742611 562987410 /nfs/dbraw/zinc/98/74/10/562987410.db2.gz RNHQSUBVLFRPTA-UHFFFAOYSA-N 1 2 472.588 6.410 1 5 JKBFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC ZINC000026577408 563030755 /nfs/dbraw/zinc/03/07/55/563030755.db2.gz OWMDBOMMOFHCBR-RYDISJSYSA-N 1 2 462.502 5.479 1 5 JKBFLO COc1ccc(COC(=O)[C@H](c2ccc3c(c2)OCO3)c2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026752133 563035359 /nfs/dbraw/zinc/03/53/59/563035359.db2.gz XRBYSZSXEPYWSC-MUUNZHRXSA-N 1 2 477.516 6.001 1 5 JKBFLO c1c2ccc(n2)c(-c2ccccc2)c2ccc(cc3[nH+]c(c(-c4ccccc4)c4ccc1[nH]4)CC3)[nH]2 ZINC000034643256 563114310 /nfs/dbraw/zinc/11/43/10/563114310.db2.gz CDIHHQCOFRPMFA-UHFFFAOYSA-N 1 2 464.572 7.712 1 5 JKBFLO c1c2ccc([nH]2)c(-c2ccccc2)c2ccc(cc3[nH+]c(c(-c4ccccc4)c4ccc1[nH]4)CC3)n2 ZINC000034643256 563114311 /nfs/dbraw/zinc/11/43/11/563114311.db2.gz CDIHHQCOFRPMFA-UHFFFAOYSA-N 1 2 464.572 7.712 1 5 JKBFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2cc1OC ZINC000013610103 562979271 /nfs/dbraw/zinc/97/92/71/562979271.db2.gz PLKJJHPCIPKTMV-UHFFFAOYSA-N 1 2 460.446 5.597 1 5 JKBFLO CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[nH]n2)c2ccccc2[nH+]1 ZINC000013742169 562987214 /nfs/dbraw/zinc/98/72/14/562987214.db2.gz GDFGNZJGLCDDQX-UHFFFAOYSA-N 1 2 459.509 5.223 1 5 JKBFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC ZINC000026577407 563030777 /nfs/dbraw/zinc/03/07/77/563030777.db2.gz OWMDBOMMOFHCBR-JDXOBLMBSA-N 1 2 462.502 5.479 1 5 JKBFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C=Cc2ccccc2[N+](=O)[O-])C1C(=O)OCC ZINC000027523557 563045287 /nfs/dbraw/zinc/04/52/87/563045287.db2.gz FHFKIZWPIXKTAT-LWMPOXIXSA-N 1 2 462.502 5.479 1 5 JKBFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Cl)cc1 ZINC000040862880 563150394 /nfs/dbraw/zinc/15/03/94/563150394.db2.gz BGPYMDMNVGGKAW-VWLOTQADSA-N 1 2 459.889 5.679 1 5 JKBFLO Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCC[NH+]4CCOCC4)cc3)c21 ZINC000028525170 563067504 /nfs/dbraw/zinc/06/75/04/563067504.db2.gz HZGJIOSMWNHYMM-UHFFFAOYSA-N 1 2 458.583 5.474 1 5 JKBFLO O=[N+]([O-])c1ccc2[nH+]c(-c3ccccc3)cc(Nc3ccc(OCC4CCCCC4)cc3)c2c1 ZINC000029339460 563100919 /nfs/dbraw/zinc/10/09/19/563100919.db2.gz QMTLJEKFSABSQQ-UHFFFAOYSA-N 1 2 453.542 7.513 1 5 JKBFLO CCOc1ccc2[nH+]c3c(ccc4nc5c6cccnc6c6ncccc6c5nc43)c3[nH]ccc1c23 ZINC000043019236 563164767 /nfs/dbraw/zinc/16/47/67/563164767.db2.gz MOBKWEYMPJOIOK-UHFFFAOYSA-N 1 2 466.504 6.461 1 5 JKBFLO COc1cccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)[nH+]3)c2)c1 ZINC000045260009 563183144 /nfs/dbraw/zinc/18/31/44/563183144.db2.gz WSQRQAZEPACXCT-UHFFFAOYSA-N 1 2 453.502 5.197 1 5 JKBFLO O=C(OCc1ccc(Cl)cc1)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2[nH+]c2ccccc21 ZINC000026750945 563035271 /nfs/dbraw/zinc/03/52/71/563035271.db2.gz BDQKQZBSECLBLP-HHHXNRCGSA-N 1 2 481.935 6.645 1 5 JKBFLO COc1ccc(COC(=O)[C@@H](c2ccc3c(c2)OCO3)c2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026752128 563035354 /nfs/dbraw/zinc/03/53/54/563035354.db2.gz XRBYSZSXEPYWSC-NDEPHWFRSA-N 1 2 477.516 6.001 1 5 JKBFLO O=[N+]([O-])c1cc2c(cc1N1CCN(c3ccccc3)CC1)[nH+]cnc2NCCc1ccc(Cl)cc1 ZINC000027631189 563047601 /nfs/dbraw/zinc/04/76/01/563047601.db2.gz NSSDGZAYAZTTEC-UHFFFAOYSA-N 1 2 488.979 5.173 1 5 JKBFLO Oc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5[nH+]c2CC5)[nH]4)[nH]3)c1 ZINC000040392542 563137989 /nfs/dbraw/zinc/13/79/89/563137989.db2.gz RCORDTNGBIMRNT-UHFFFAOYSA-N 1 2 480.571 7.417 1 5 JKBFLO Oc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5[nH+]c2CC5)n4)[nH]3)c1 ZINC000040392542 563137991 /nfs/dbraw/zinc/13/79/91/563137991.db2.gz RCORDTNGBIMRNT-UHFFFAOYSA-N 1 2 480.571 7.417 1 5 JKBFLO COc1cc2c(c3[nH+]c4ccc5ccccc5c4c(OC)c13)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 ZINC000040563879 563145312 /nfs/dbraw/zinc/14/53/12/563145312.db2.gz WOOQPSTXMYTAFS-KAYWLYCHSA-N 1 2 489.524 5.265 1 5 JKBFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Cl)cc1 ZINC000040862882 563150400 /nfs/dbraw/zinc/15/04/00/563150400.db2.gz BGPYMDMNVGGKAW-RUZDIDTESA-N 1 2 459.889 5.679 1 5 JKBFLO COc1ccc([C@](O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2c[nH+]cn2C)cc1 ZINC000040897899 563154124 /nfs/dbraw/zinc/15/41/24/563154124.db2.gz IFKAALRNWXMIOI-AREMUKBSSA-N 1 2 455.470 5.034 1 5 JKBFLO COc1ccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)[nH+]3)c2)cc1 ZINC000045259635 563183023 /nfs/dbraw/zinc/18/30/23/563183023.db2.gz QFULRUKOKBRSMC-UHFFFAOYSA-N 1 2 453.502 5.197 1 5 JKBFLO O=C(OCc1ccc2c(c1)OCO2)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2[nH+]c2ccccc21 ZINC000026751651 563035247 /nfs/dbraw/zinc/03/52/47/563035247.db2.gz WDCUHHNJZSWUFN-NDEPHWFRSA-N 1 2 491.499 5.721 1 5 JKBFLO CCCCCNC(=O)Nc1c(OCCCn2c[nH+]c(-c3ccccc3)c2C)cccc1[N+](=O)[O-] ZINC000013827636 562998751 /nfs/dbraw/zinc/99/87/51/562998751.db2.gz QRVNPNWDGJMEQU-UHFFFAOYSA-N 1 2 465.554 5.548 1 5 JKBFLO Cc1[nH+]c2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1 ZINC000015933653 563011883 /nfs/dbraw/zinc/01/18/83/563011883.db2.gz AKELMPAGTQMWDM-UHFFFAOYSA-N 1 2 481.887 6.161 3 5 JKBFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C=Cc2ccccc2[N+](=O)[O-])C1C(=O)OCC ZINC000027523556 563045299 /nfs/dbraw/zinc/04/52/99/563045299.db2.gz FHFKIZWPIXKTAT-XCUGMSHPSA-N 1 2 462.502 5.479 1 5 JKBFLO O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3cc[nH+]c3)c(Cc3ccccc3)cc2c1 ZINC000043024403 563165356 /nfs/dbraw/zinc/16/53/56/563165356.db2.gz NWZWEGAUPAOXBG-VWLOTQADSA-N 1 2 484.487 5.595 1 5 JKBFLO