smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164905877 721568390 /nfs/dbraw/zinc/56/83/90/721568390.db2.gz HPDXKOWEKMJKFF-WBVHZDCISA-N 2 0 414.441 1.553 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001164627801 719062780 /nfs/dbraw/zinc/06/27/80/719062780.db2.gz QUTJYIWQMYRZPH-MOPGFXCFSA-N 2 0 423.521 1.895 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001164627803 719063621 /nfs/dbraw/zinc/06/36/21/719063621.db2.gz QUTJYIWQMYRZPH-RBUKOAKNSA-N 2 0 423.521 1.895 20 5 HDBDRP O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164905467 721568740 /nfs/dbraw/zinc/56/87/40/721568740.db2.gz HPDXKOWEKMJKFF-RDJZCZTQSA-N 2 0 414.441 1.553 20 5 HDBDRP COC(=O)c1cc(C)nc(NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)c1[N+](=O)[O-] ZINC000557533461 1074801620 /nfs/dbraw/zinc/80/16/20/1074801620.db2.gz FOGOEWAPILWEMM-UHFFFAOYSA-N 2 0 414.466 2.104 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[C@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1 ZINC001164730332 720349026 /nfs/dbraw/zinc/34/90/26/720349026.db2.gz ZCDKVRLKRNHNFD-DLBZAZTESA-N 2 0 410.482 1.043 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[C@@H]3[C@H]2CC[N@@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1 ZINC001164730335 720349281 /nfs/dbraw/zinc/34/92/81/720349281.db2.gz ZCDKVRLKRNHNFD-IAGOWNOFSA-N 2 0 410.482 1.043 20 5 HDBDRP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000303130722 1073667927 /nfs/dbraw/zinc/66/79/27/1073667927.db2.gz PFEKEMTVNXAXMH-QGZVFWFLSA-N 2 0 415.498 1.664 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC001164627802 719063122 /nfs/dbraw/zinc/06/31/22/719063122.db2.gz QUTJYIWQMYRZPH-OALUTQOASA-N 2 0 423.521 1.895 20 5 HDBDRP CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)[C@@H]2C ZINC001164864530 721023961 /nfs/dbraw/zinc/02/39/61/721023961.db2.gz XWBQPJWLMIUGKJ-CYBMUJFWSA-N 2 0 400.487 1.690 20 5 HDBDRP CC(C)[NH+]1CCN(C2CC[NH+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000611181086 1075868097 /nfs/dbraw/zinc/86/80/97/1075868097.db2.gz XTEXQMSFSSNMAQ-HXUWFJFHSA-N 2 0 406.527 1.825 20 5 HDBDRP O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1C1C[NH2+]C1 ZINC001164905463 721568652 /nfs/dbraw/zinc/56/86/52/721568652.db2.gz HPDXKOWEKMJKFF-NVXWUHKLSA-N 2 0 414.441 1.553 20 5 HDBDRP CC[N@@H+]1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])C[C@@H]1C ZINC000611084388 1075831801 /nfs/dbraw/zinc/83/18/01/1075831801.db2.gz JSRYLMPKIHFPPG-HNNXBMFYSA-N 2 0 413.544 1.355 20 5 HDBDRP COC[C@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164814123 720207182 /nfs/dbraw/zinc/20/71/82/720207182.db2.gz SQGLGUNWXRTVNO-UZLBHIALSA-N 2 0 402.499 1.256 20 5 HDBDRP CC(C)[NH+]1CCN(C2CC[NH+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000611181084 1075868271 /nfs/dbraw/zinc/86/82/71/1075868271.db2.gz XTEXQMSFSSNMAQ-FQEVSTJZSA-N 2 0 406.527 1.825 20 5 HDBDRP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000303130721 1073667882 /nfs/dbraw/zinc/66/78/82/1073667882.db2.gz PFEKEMTVNXAXMH-KRWDZBQOSA-N 2 0 415.498 1.664 20 5 HDBDRP CC[N@@H+]1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])C[C@H]1C ZINC000611084389 1075831853 /nfs/dbraw/zinc/83/18/53/1075831853.db2.gz JSRYLMPKIHFPPG-OAHLLOKOSA-N 2 0 413.544 1.355 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCC[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC001164627804 719063473 /nfs/dbraw/zinc/06/34/73/719063473.db2.gz QUTJYIWQMYRZPH-RTBURBONSA-N 2 0 423.521 1.895 20 5 HDBDRP COC[C@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164814122 720206581 /nfs/dbraw/zinc/20/65/81/720206581.db2.gz SQGLGUNWXRTVNO-OXQOHEQNSA-N 2 0 402.499 1.256 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[C@H]3[C@@H]2CC[N@@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1 ZINC001164730337 720348047 /nfs/dbraw/zinc/34/80/47/720348047.db2.gz ZCDKVRLKRNHNFD-IRXDYDNUSA-N 2 0 410.482 1.043 20 5 HDBDRP O=c1[nH]c(NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)nc2ccc([N+](=O)[O-])cc21 ZINC000580458939 1075291790 /nfs/dbraw/zinc/29/17/90/1075291790.db2.gz QXLISLZYHVISSG-UHFFFAOYSA-N 2 0 409.450 2.263 20 5 HDBDRP C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000732815293 1075876389 /nfs/dbraw/zinc/87/63/89/1075876389.db2.gz JKCQYOWPHIRGTG-UHFFFAOYSA-N 2 0 423.333 1.471 20 5 HDBDRP CCOC(=O)C1CC[NH+](C2CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC2)CC1 ZINC001164616526 719035788 /nfs/dbraw/zinc/03/57/88/719035788.db2.gz FFWLQGJIKOJDPW-UHFFFAOYSA-N 2 0 418.498 1.316 20 5 HDBDRP COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164814120 720207526 /nfs/dbraw/zinc/20/75/26/720207526.db2.gz SQGLGUNWXRTVNO-JXFKEZNVSA-N 2 0 402.499 1.256 20 5 HDBDRP O=[N+]([O-])c1cnc(N2CCC3(CC[N@H+](Cc4cccnc4)C3)CC2)nc1C1C[NH2+]C1 ZINC001164957240 722024881 /nfs/dbraw/zinc/02/48/81/722024881.db2.gz APIYQSQURJANEW-UHFFFAOYSA-N 2 0 409.494 1.959 20 5 HDBDRP C[NH+](C)CCN(CC[NH+](C)C)S(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1 ZINC000732816312 1075876870 /nfs/dbraw/zinc/87/68/70/1075876870.db2.gz UJPQPKIWSQICFP-UHFFFAOYSA-N 2 0 423.333 1.471 20 5 HDBDRP CC(C)[N@H+](C)Cc1cnc2n1CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)[C@H]2C ZINC001164864533 721024422 /nfs/dbraw/zinc/02/44/22/721024422.db2.gz XWBQPJWLMIUGKJ-ZDUSSCGKSA-N 2 0 400.487 1.690 20 5 HDBDRP O=[N+]([O-])c1cnc(N2CC[N@@H+]3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)nc1C1C[NH2+]C1 ZINC001164905459 721568529 /nfs/dbraw/zinc/56/85/29/721568529.db2.gz HPDXKOWEKMJKFF-DOTOQJQBSA-N 2 0 414.441 1.553 20 5 HDBDRP O=[N+]([O-])c1c(N2CC[C@@H]3[C@@H]2CC[N@@H+]3Cc2cccnc2)ncnc1N1CC[NH2+]CC1 ZINC001164730338 720349040 /nfs/dbraw/zinc/34/90/40/720349040.db2.gz ZCDKVRLKRNHNFD-SJORKVTESA-N 2 0 410.482 1.043 20 5 HDBDRP COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164814121 720207091 /nfs/dbraw/zinc/20/70/91/720207091.db2.gz SQGLGUNWXRTVNO-OXJNMPFZSA-N 2 0 402.499 1.256 20 5 HDBDRP CN1CC[NH+](CC2(C)CC[NH+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000543520503 1073984380 /nfs/dbraw/zinc/98/43/80/1073984380.db2.gz JAAVWCGUKRCOOW-IBGZPJMESA-N 2 0 406.527 1.684 20 5 HDBDRP