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-])c1cc(C(F)(F)N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)cnc1Cl ZINC001164781674 721391683 /nfs/dbraw/zinc/39/16/83/721391683.db2.gz CRQYFTSAAMSKMR-QWRGUYRKSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)c1 ZINC001164787622 721403570 /nfs/dbraw/zinc/40/35/70/721403570.db2.gz QEXAFZQZBLBMIF-QWRGUYRKSA-N 1 2 415.853 3.213 20 5 HGBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc(Cl)c(Cl)cc2[N+](=O)[O-])CC1 ZINC001164916138 721814126 /nfs/dbraw/zinc/81/41/26/721814126.db2.gz AMJVZUBZSYHVCV-UHFFFAOYSA-N 1 2 411.293 3.243 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC001165045640 721955283 /nfs/dbraw/zinc/95/52/83/721955283.db2.gz ZACDSKREFJGRHH-UHFFFAOYSA-N 1 2 412.824 3.389 20 5 HGBDLO O=[N+]([O-])c1ccccc1-c1nnc(C[NH2+][C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)o1 ZINC001473752120 1126199217 /nfs/dbraw/zinc/19/92/17/1126199217.db2.gz ZXEQAVLNECVTEC-WMLDXEAASA-N 1 2 422.363 3.269 20 5 HGBDLO O=[N+]([O-])c1cc(C(F)(F)N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)cnc1Cl ZINC001164781672 721391283 /nfs/dbraw/zinc/39/12/83/721391283.db2.gz CRQYFTSAAMSKMR-PHIMTYICSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1cc(C(F)(F)N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)cnc1Cl ZINC001164781672 721391287 /nfs/dbraw/zinc/39/12/87/721391287.db2.gz CRQYFTSAAMSKMR-PHIMTYICSA-N 1 2 415.853 3.213 20 5 HGBDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3cccnc3c2n1 ZINC001164705236 719846746 /nfs/dbraw/zinc/84/67/46/719846746.db2.gz TUWXHSMFLIXKQX-NTKDMRAZSA-N 1 2 420.513 3.016 20 5 HGBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ccc([N+](=O)[O-])c(-c3ccccc3)n1)C2 ZINC001165010560 721721495 /nfs/dbraw/zinc/72/14/95/721721495.db2.gz IWAKTORKIGTZLE-UHFFFAOYSA-N 1 2 421.505 3.499 20 5 HGBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ccc([N+](=O)[O-])c(-c3ccccc3)n1)C2 ZINC001165010560 721721499 /nfs/dbraw/zinc/72/14/99/721721499.db2.gz IWAKTORKIGTZLE-UHFFFAOYSA-N 1 2 421.505 3.499 20 5 HGBDLO O=[N+]([O-])c1ccc(C(F)(F)N2C[C@H]3C[NH+](Cc4nccs4)C[C@@H]3C2)nc1Cl ZINC001164785185 721400247 /nfs/dbraw/zinc/40/02/47/721400247.db2.gz LTMWKKLOKQEYIN-GHMZBOCLSA-N 1 2 415.853 3.213 20 5 HGBDLO O=C([O-])[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)[NH2+]Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000426737678 1126085209 /nfs/dbraw/zinc/08/52/09/1126085209.db2.gz PCIRINJJIRSOKS-HXUWFJFHSA-N 1 2 405.414 3.047 20 5 HGBDLO O=[N+]([O-])c1ccc(-c2noc(C[NH2+][C@@H](Cc3ccccc3)[C@@H](O)C(F)(F)F)n2)cc1 ZINC001308038186 1126162690 /nfs/dbraw/zinc/16/26/90/1126162690.db2.gz IZPNYEIWUKETTH-DOTOQJQBSA-N 1 2 422.363 3.269 20 5 HGBDLO O=[N+]([O-])c1cc(C(F)(F)N2CC[NH+](CCOc3ccccc3)CC2)cnc1Cl ZINC001165042381 721952911 /nfs/dbraw/zinc/95/29/11/721952911.db2.gz MJOQAOOLSNMLRL-UHFFFAOYSA-N 1 2 412.824 3.389 20 5 HGBDLO O=[N+]([O-])c1ccc(-c2noc(C[NH2+][C@H](Cc3ccccc3)[C@H](O)C(F)(F)F)n2)cc1 ZINC001308038189 1126162699 /nfs/dbraw/zinc/16/26/99/1126162699.db2.gz IZPNYEIWUKETTH-WBVHZDCISA-N 1 2 422.363 3.269 20 5 HGBDLO O=[N+]([O-])c1ccc(C(F)(F)N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)nc1Cl ZINC001164785188 721400125 /nfs/dbraw/zinc/40/01/25/721400125.db2.gz LTMWKKLOKQEYIN-QWRGUYRKSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1N1CCC[C@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164996686 722200753 /nfs/dbraw/zinc/20/07/53/722200753.db2.gz VMBSNTVNZGJYSC-IBGZPJMESA-N 1 2 406.845 3.266 20 5 HGBDLO O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1N1CCC[C@]2(CC[N@H+]2Cc2cccc(F)c2)C1 ZINC001164996686 722200757 /nfs/dbraw/zinc/20/07/57/722200757.db2.gz VMBSNTVNZGJYSC-IBGZPJMESA-N 1 2 406.845 3.266 20 5 HGBDLO O=[N+]([O-])c1cc(F)cnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164673159 719497528 /nfs/dbraw/zinc/49/75/28/719497528.db2.gz OQHZIYNVZUBEKZ-UHFFFAOYSA-N 1 2 404.417 3.139 20 5 HGBDLO O=[N+]([O-])c1cc(F)cnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164673159 719497540 /nfs/dbraw/zinc/49/75/40/719497540.db2.gz OQHZIYNVZUBEKZ-UHFFFAOYSA-N 1 2 404.417 3.139 20 5 HGBDLO O=C([O-])[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)[NH2+]Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000426737677 1126085206 /nfs/dbraw/zinc/08/52/06/1126085206.db2.gz PCIRINJJIRSOKS-FQEVSTJZSA-N 1 2 405.414 3.047 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@H]3C[NH+](Cc4nccs4)C[C@@H]3C2)c1 ZINC001164787618 721402945 /nfs/dbraw/zinc/40/29/45/721402945.db2.gz QEXAFZQZBLBMIF-GHMZBOCLSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1ccc(C(F)(F)N2CC[NH+](CCOc3ccccc3)CC2)nc1Cl ZINC001165043784 721954100 /nfs/dbraw/zinc/95/41/00/721954100.db2.gz AZEWIZHOBVTXAH-UHFFFAOYSA-N 1 2 412.824 3.389 20 5 HGBDLO COc1cc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)ncc1[N+](=O)[O-] ZINC001164671180 719503894 /nfs/dbraw/zinc/50/38/94/719503894.db2.gz CLPZGFGQFDOKGI-UHFFFAOYSA-N 1 2 416.453 3.009 20 5 HGBDLO COc1cc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)ncc1[N+](=O)[O-] ZINC001164671180 719503901 /nfs/dbraw/zinc/50/39/01/719503901.db2.gz CLPZGFGQFDOKGI-UHFFFAOYSA-N 1 2 416.453 3.009 20 5 HGBDLO O=[N+]([O-])c1cc(C(F)(F)N2C[C@H]3C[NH+](Cc4nccs4)C[C@@H]3C2)cnc1Cl ZINC001164781666 721391193 /nfs/dbraw/zinc/39/11/93/721391193.db2.gz CRQYFTSAAMSKMR-GHMZBOCLSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)c1 ZINC001164787619 721403412 /nfs/dbraw/zinc/40/34/12/721403412.db2.gz QEXAFZQZBLBMIF-PHIMTYICSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)c(C(F)(F)N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)c1 ZINC001164787619 721403417 /nfs/dbraw/zinc/40/34/17/721403417.db2.gz QEXAFZQZBLBMIF-PHIMTYICSA-N 1 2 415.853 3.213 20 5 HGBDLO Cc1nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC001164668142 719494810 /nfs/dbraw/zinc/49/48/10/719494810.db2.gz OCOCBDUJHZOWOK-UHFFFAOYSA-N 1 2 400.454 3.309 20 5 HGBDLO Cc1nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC001164668142 719494823 /nfs/dbraw/zinc/49/48/23/719494823.db2.gz OCOCBDUJHZOWOK-UHFFFAOYSA-N 1 2 400.454 3.309 20 5 HGBDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3cccnc3c2n1 ZINC001164705232 719846891 /nfs/dbraw/zinc/84/68/91/719846891.db2.gz TUWXHSMFLIXKQX-CYFREDJKSA-N 1 2 420.513 3.016 20 5 HGBDLO O=[N+]([O-])c1ccccc1-c1nnc(C[NH2+][C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)o1 ZINC001473752119 1126199238 /nfs/dbraw/zinc/19/92/38/1126199238.db2.gz ZXEQAVLNECVTEC-RHSMWYFYSA-N 1 2 422.363 3.269 20 5 HGBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])C2 ZINC001165009737 721702727 /nfs/dbraw/zinc/70/27/27/721702727.db2.gz CLNRNCZNSRNFEK-UHFFFAOYSA-N 1 2 414.297 3.139 20 5 HGBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc(Cl)cc(Cl)c1[N+](=O)[O-])C2 ZINC001165009737 721702732 /nfs/dbraw/zinc/70/27/32/721702732.db2.gz CLNRNCZNSRNFEK-UHFFFAOYSA-N 1 2 414.297 3.139 20 5 HGBDLO O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1N1CCC[C@@]2(CC[N@@H+]2Cc2cccc(F)c2)C1 ZINC001164996687 722201114 /nfs/dbraw/zinc/20/11/14/722201114.db2.gz VMBSNTVNZGJYSC-LJQANCHMSA-N 1 2 406.845 3.266 20 5 HGBDLO O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1N1CCC[C@@]2(CC[N@H+]2Cc2cccc(F)c2)C1 ZINC001164996687 722201118 /nfs/dbraw/zinc/20/11/18/722201118.db2.gz VMBSNTVNZGJYSC-LJQANCHMSA-N 1 2 406.845 3.266 20 5 HGBDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3cccnc3c2n1 ZINC001164705238 719846886 /nfs/dbraw/zinc/84/68/86/719846886.db2.gz TUWXHSMFLIXKQX-YADARESESA-N 1 2 420.513 3.016 20 5 HGBDLO O=[N+]([O-])c1ccc(C(F)(F)N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)nc1Cl ZINC001164785187 721399955 /nfs/dbraw/zinc/39/99/55/721399955.db2.gz LTMWKKLOKQEYIN-PHIMTYICSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1ccc(C(F)(F)N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)nc1Cl ZINC001164785187 721399959 /nfs/dbraw/zinc/39/99/59/721399959.db2.gz LTMWKKLOKQEYIN-PHIMTYICSA-N 1 2 415.853 3.213 20 5 HGBDLO O=[N+]([O-])c1ccccc1-c1nnc(C[NH2+][C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)o1 ZINC001473752121 1126199201 /nfs/dbraw/zinc/19/92/01/1126199201.db2.gz ZXEQAVLNECVTEC-YOEHRIQHSA-N 1 2 422.363 3.269 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164666649 719492679 /nfs/dbraw/zinc/49/26/79/719492679.db2.gz FFBRFZXDAIIWSB-UHFFFAOYSA-N 1 2 421.860 3.049 20 5 HGBDLO O=[N+]([O-])c1cnc(Cl)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164666649 719492690 /nfs/dbraw/zinc/49/26/90/719492690.db2.gz FFBRFZXDAIIWSB-UHFFFAOYSA-N 1 2 421.860 3.049 20 5 HGBDLO Cc1cnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164667083 719494464 /nfs/dbraw/zinc/49/44/64/719494464.db2.gz IPAFIWIRFMOGHX-UHFFFAOYSA-N 1 2 400.454 3.309 20 5 HGBDLO Cc1cnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164667083 719494479 /nfs/dbraw/zinc/49/44/79/719494479.db2.gz IPAFIWIRFMOGHX-UHFFFAOYSA-N 1 2 400.454 3.309 20 5 HGBDLO Cc1cc([N+](=O)[O-])cnc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164669335 719495063 /nfs/dbraw/zinc/49/50/63/719495063.db2.gz SUWVKEDSPOGNDK-UHFFFAOYSA-N 1 2 400.454 3.309 20 5 HGBDLO Cc1cc([N+](=O)[O-])cnc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164669335 719495075 /nfs/dbraw/zinc/49/50/75/719495075.db2.gz SUWVKEDSPOGNDK-UHFFFAOYSA-N 1 2 400.454 3.309 20 5 HGBDLO COc1cnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164673220 719505977 /nfs/dbraw/zinc/50/59/77/719505977.db2.gz PYBBFFNUDVBJNT-UHFFFAOYSA-N 1 2 416.453 3.009 20 5 HGBDLO COc1cnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC001164673220 719505983 /nfs/dbraw/zinc/50/59/83/719505983.db2.gz PYBBFFNUDVBJNT-UHFFFAOYSA-N 1 2 416.453 3.009 20 5 HGBDLO Cc1cc(N2CCCn3c(C[N@@H+](C)C(C)C)nnc3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001165011255 721698878 /nfs/dbraw/zinc/69/88/78/721698878.db2.gz PFCXXYHRFSECSM-UHFFFAOYSA-N 1 2 409.494 3.293 20 5 HGBDLO Cc1cc(N2CCCn3c(C[N@H+](C)C(C)C)nnc3C2)nc2ccc([N+](=O)[O-])cc12 ZINC001165011255 721698881 /nfs/dbraw/zinc/69/88/81/721698881.db2.gz PFCXXYHRFSECSM-UHFFFAOYSA-N 1 2 409.494 3.293 20 5 HGBDLO O=[N+]([O-])c1ccc(-c2noc(C[NH2+][C@H](Cc3ccccc3)[C@@H](O)C(F)(F)F)n2)cc1 ZINC001308038187 1126162686 /nfs/dbraw/zinc/16/26/86/1126162686.db2.gz IZPNYEIWUKETTH-NVXWUHKLSA-N 1 2 422.363 3.269 20 5 HGBDLO COc1nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC001164671039 719497910 /nfs/dbraw/zinc/49/79/10/719497910.db2.gz BDKYAOIMPVHGRU-UHFFFAOYSA-N 1 2 416.453 3.009 20 5 HGBDLO COc1nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)ccc1[N+](=O)[O-] ZINC001164671039 719497921 /nfs/dbraw/zinc/49/79/21/719497921.db2.gz BDKYAOIMPVHGRU-UHFFFAOYSA-N 1 2 416.453 3.009 20 5 HGBDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])C2 ZINC001165010308 721699347 /nfs/dbraw/zinc/69/93/47/721699347.db2.gz HDGXTZXVVYTILW-UHFFFAOYSA-N 1 2 414.297 3.139 20 5 HGBDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1nc(Cl)c(Cl)cc1[N+](=O)[O-])C2 ZINC001165010308 721699349 /nfs/dbraw/zinc/69/93/49/721699349.db2.gz HDGXTZXVVYTILW-UHFFFAOYSA-N 1 2 414.297 3.139 20 5 HGBDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2nc(Cl)cc(Cl)c2[N+](=O)[O-])CC1 ZINC001164918480 721814993 /nfs/dbraw/zinc/81/49/93/721814993.db2.gz ZXLPENNJPZBWCK-UHFFFAOYSA-N 1 2 411.293 3.243 20 5 HGBDLO O=[N+]([O-])c1ccccc1-c1nnc(C[NH2+][C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)o1 ZINC001473752118 1126199051 /nfs/dbraw/zinc/19/90/51/1126199051.db2.gz ZXEQAVLNECVTEC-PBHICJAKSA-N 1 2 422.363 3.269 20 5 HGBDLO O=[N+]([O-])c1cnc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c(F)c1 ZINC001164671348 719503013 /nfs/dbraw/zinc/50/30/13/719503013.db2.gz DRWSEWMILHKHEI-UHFFFAOYSA-N 1 2 404.417 3.139 20 5 HGBDLO O=[N+]([O-])c1cnc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c(F)c1 ZINC001164671348 719503016 /nfs/dbraw/zinc/50/30/16/719503016.db2.gz DRWSEWMILHKHEI-UHFFFAOYSA-N 1 2 404.417 3.139 20 5 HGBDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc2ccc3cccnc3c2n1 ZINC001164705234 719846719 /nfs/dbraw/zinc/84/67/19/719846719.db2.gz TUWXHSMFLIXKQX-DVECYGJZSA-N 1 2 420.513 3.016 20 5 HGBDLO O=[N+]([O-])c1ccc(-c2noc(C[NH2+][C@@H](Cc3ccccc3)[C@H](O)C(F)(F)F)n2)cc1 ZINC001308038188 1126162667 /nfs/dbraw/zinc/16/26/67/1126162667.db2.gz IZPNYEIWUKETTH-RDJZCZTQSA-N 1 2 422.363 3.269 20 5 HGBDLO