smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408571607 559219345 /nfs/dbraw/zinc/21/93/45/559219345.db2.gz PEWPRFNQDGBTON-OHTVPHGASA-N 1 2 411.458 3.052 40 5 HGBBLO CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408571607 559219346 /nfs/dbraw/zinc/21/93/46/559219346.db2.gz PEWPRFNQDGBTON-OHTVPHGASA-N 1 2 411.458 3.052 40 5 HGBBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000261363194 568819354 /nfs/dbraw/zinc/81/93/54/568819354.db2.gz PULISKDJCLRABC-IBGZPJMESA-O 1 2 424.462 3.070 40 5 HGBBLO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(C(=O)c2ccc(C)cc2)CC1 ZINC000004966690 559217399 /nfs/dbraw/zinc/21/73/99/559217399.db2.gz ABLYQUJKKCUMHZ-UHFFFAOYSA-N 1 2 411.458 3.445 40 5 HGBBLO O=C(Cc1cccs1)N[C@@H]1CCCC[C@]12C[N@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129874 568900723 /nfs/dbraw/zinc/90/07/23/568900723.db2.gz IPFWVSZVAQDAFU-XLIONFOSSA-N 1 2 419.503 3.122 40 5 HGBBLO O=C(Cc1cccs1)N[C@@H]1CCCC[C@]12C[N@@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129874 568900725 /nfs/dbraw/zinc/90/07/25/568900725.db2.gz IPFWVSZVAQDAFU-XLIONFOSSA-N 1 2 419.503 3.122 40 5 HGBBLO Cc1cc(=O)n2c(n1)NC(NCc1ccccc1)=[NH+][C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000017094125 569274251 /nfs/dbraw/zinc/27/42/51/569274251.db2.gz YBIGXFSOJVWFRU-GOSISDBHSA-N 1 2 424.848 3.232 40 5 HGBBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000261362543 569413522 /nfs/dbraw/zinc/41/35/22/569413522.db2.gz KKRBTHLWCRRSSH-LJQANCHMSA-O 1 2 424.462 3.070 40 5 HGBBLO Cc1cc(=O)n2c(n1)NC(NCc1ccccc1)=[NH+][C@@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000017094124 560868598 /nfs/dbraw/zinc/86/85/98/560868598.db2.gz YBIGXFSOJVWFRU-SFHVURJKSA-N 1 2 424.848 3.232 40 5 HGBBLO CC(C)[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057670642 568494926 /nfs/dbraw/zinc/49/49/26/568494926.db2.gz IAYOTGBNDZXZGI-OAQYLSRUSA-N 1 2 421.505 3.149 40 5 HGBBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000261363196 568819297 /nfs/dbraw/zinc/81/92/97/568819297.db2.gz PULISKDJCLRABC-LJQANCHMSA-O 1 2 424.462 3.070 40 5 HGBBLO CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408571610 559219383 /nfs/dbraw/zinc/21/93/83/559219383.db2.gz PEWPRFNQDGBTON-RQNJPMPDSA-N 1 2 411.458 3.052 40 5 HGBBLO CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408571610 559219385 /nfs/dbraw/zinc/21/93/85/559219385.db2.gz PEWPRFNQDGBTON-RQNJPMPDSA-N 1 2 411.458 3.052 40 5 HGBBLO CCOc1ccc([C@@H]([NH3+])c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OCC ZINC000095534561 568635666 /nfs/dbraw/zinc/63/56/66/568635666.db2.gz YCWQUPWIOMDKCN-LJQANCHMSA-N 1 2 413.434 3.137 40 5 HGBBLO O=C(Cc1cccs1)N[C@@H]1CCCC[C@@]12C[N@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129875 568900560 /nfs/dbraw/zinc/90/05/60/568900560.db2.gz IPFWVSZVAQDAFU-YLJYHZDGSA-N 1 2 419.503 3.122 40 5 HGBBLO O=C(Cc1cccs1)N[C@@H]1CCCC[C@@]12C[N@@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129875 568900563 /nfs/dbraw/zinc/90/05/63/568900563.db2.gz IPFWVSZVAQDAFU-YLJYHZDGSA-N 1 2 419.503 3.122 40 5 HGBBLO O=[N+]([O-])c1ccc2c(c1)[C@@H]([NH+]1CCN(CCO)CC1)Cc1ccc(F)cc1S2 ZINC000031793480 568931291 /nfs/dbraw/zinc/93/12/91/568931291.db2.gz SYZQQZSBHCAWAX-SFHVURJKSA-N 1 2 403.479 3.092 40 5 HGBBLO CCOc1ccc([C@H]([NH3+])c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)cc1OCC ZINC000095534582 568635726 /nfs/dbraw/zinc/63/57/26/568635726.db2.gz YJMCKFSVJRJQGD-IBGZPJMESA-N 1 2 413.434 3.137 40 5 HGBBLO COCCNc1ncccc1-c1noc([C@@H]2CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000035424897 291237042 /nfs/dbraw/zinc/23/70/42/291237042.db2.gz LSIMCDXVDGMBPG-SFHVURJKSA-N 1 2 424.461 3.435 40 5 biogenic,in-vitro HGBBLO COCCNc1ncccc1-c1noc([C@@H]2CCC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000035424897 291237044 /nfs/dbraw/zinc/23/70/44/291237044.db2.gz LSIMCDXVDGMBPG-SFHVURJKSA-N 1 2 424.461 3.435 40 5 biogenic,in-vitro HGBBLO O=C(C[NH+]1CCC(NC(=O)c2ccccc2Cl)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000004909004 560617939 /nfs/dbraw/zinc/61/79/39/560617939.db2.gz KYYOEEAAOPBFOC-UHFFFAOYSA-N 1 2 416.865 3.081 40 5 HGBBLO Cc1ccc(OCc2nn3c(C[NH+]4CCCCCC4)nnc3s2)c([N+](=O)[O-])c1 ZINC000071260604 558862203 /nfs/dbraw/zinc/86/22/03/558862203.db2.gz CDGWNJVUARSNSO-UHFFFAOYSA-N 1 2 402.480 3.357 40 5 HGBBLO CCCC[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035313895 569030946 /nfs/dbraw/zinc/03/09/46/569030946.db2.gz RKXHIUUJEOBQEG-GOSISDBHSA-N 1 2 401.515 3.390 40 5 HGBBLO CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408571605 559219311 /nfs/dbraw/zinc/21/93/11/559219311.db2.gz PEWPRFNQDGBTON-FPKWKJMRSA-N 1 2 411.458 3.052 40 5 HGBBLO CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408571605 559219312 /nfs/dbraw/zinc/21/93/12/559219312.db2.gz PEWPRFNQDGBTON-FPKWKJMRSA-N 1 2 411.458 3.052 40 5 HGBBLO CC(C)[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057670641 568857687 /nfs/dbraw/zinc/85/76/87/568857687.db2.gz IAYOTGBNDZXZGI-NRFANRHFSA-N 1 2 421.505 3.149 40 5 HGBBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000261362542 569413574 /nfs/dbraw/zinc/41/35/74/569413574.db2.gz KKRBTHLWCRRSSH-IBGZPJMESA-O 1 2 424.462 3.070 40 5 HGBBLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000020518184 568625793 /nfs/dbraw/zinc/62/57/93/568625793.db2.gz GHNKQXUBBRYYOC-CQSZACIVSA-N 1 2 400.431 3.381 40 5 HGBBLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000020518184 568625796 /nfs/dbraw/zinc/62/57/96/568625796.db2.gz GHNKQXUBBRYYOC-CQSZACIVSA-N 1 2 400.431 3.381 40 5 HGBBLO O=[N+]([O-])c1ccc(-c2nnc(SCC[NH+]3CCOCC3)n2-c2ccccc2)cc1 ZINC000019374468 569420343 /nfs/dbraw/zinc/42/03/43/569420343.db2.gz GQSIBARPRXDSKF-UHFFFAOYSA-N 1 2 411.487 3.267 40 5 HGBBLO O=C(C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1ccccc1[N+](=O)[O-] ZINC000004908271 559199400 /nfs/dbraw/zinc/19/94/00/559199400.db2.gz WTMGHGRFNIIQDM-AYHJJNSGSA-N 1 2 423.473 3.350 40 5 HGBBLO O=C(C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)Nc1ccccc1)C2)Nc1ccccc1[N+](=O)[O-] ZINC000004908271 559199401 /nfs/dbraw/zinc/19/94/01/559199401.db2.gz WTMGHGRFNIIQDM-AYHJJNSGSA-N 1 2 423.473 3.350 40 5 HGBBLO Cc1ccccc1C(=O)NC1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1 ZINC000004909078 559199410 /nfs/dbraw/zinc/19/94/10/559199410.db2.gz OFFUVKJWPHPDFD-UHFFFAOYSA-N 1 2 410.474 3.045 40 5 HGBBLO O=C(Cc1cccs1)N[C@H]1CCCC[C@]12C[N@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129873 568900592 /nfs/dbraw/zinc/90/05/92/568900592.db2.gz IPFWVSZVAQDAFU-PXNSSMCTSA-N 1 2 419.503 3.122 40 5 HGBBLO O=C(Cc1cccs1)N[C@H]1CCCC[C@]12C[N@@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129873 568900594 /nfs/dbraw/zinc/90/05/94/568900594.db2.gz IPFWVSZVAQDAFU-PXNSSMCTSA-N 1 2 419.503 3.122 40 5 HGBBLO CCCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000035313893 569030968 /nfs/dbraw/zinc/03/09/68/569030968.db2.gz RKXHIUUJEOBQEG-SFHVURJKSA-N 1 2 401.515 3.390 40 5 HGBBLO COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CC[N@H+](C)C2 ZINC000408566417 559218394 /nfs/dbraw/zinc/21/83/94/559218394.db2.gz NVYNLKLEYPTHCM-UHFFFAOYSA-N 1 2 409.851 3.337 40 5 HGBBLO COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CC[N@@H+](C)C2 ZINC000408566417 559218396 /nfs/dbraw/zinc/21/83/96/559218396.db2.gz NVYNLKLEYPTHCM-UHFFFAOYSA-N 1 2 409.851 3.337 40 5 HGBBLO CCOc1ccc([C@H]([NH3+])c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OCC ZINC000095534560 568635780 /nfs/dbraw/zinc/63/57/80/568635780.db2.gz YCWQUPWIOMDKCN-IBGZPJMESA-N 1 2 413.434 3.137 40 5 HGBBLO C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)c(C(=O)NCC[NH+](C)C)cc([N+](=O)[O-])c1OC2(C)C ZINC000257298499 569397849 /nfs/dbraw/zinc/39/78/49/569397849.db2.gz RLZAZCHFHGSQMK-UMVBOHGHSA-N 1 2 405.495 3.283 40 5 HGBBLO CNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329009667 569423550 /nfs/dbraw/zinc/42/35/50/569423550.db2.gz LWNLIDKZYARZFB-UHFFFAOYSA-N 1 2 419.363 3.448 40 5 HGBBLO Cc1ccc(C(=O)NC2CC[NH+](CC(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)cc1 ZINC000004909072 559199436 /nfs/dbraw/zinc/19/94/36/559199436.db2.gz DADAPPPTUNDSHC-UHFFFAOYSA-N 1 2 410.474 3.045 40 5 HGBBLO COC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CC[N@H+](C)C2 ZINC000408575330 559219491 /nfs/dbraw/zinc/21/94/91/559219491.db2.gz JWNVAXGCECAODM-UHFFFAOYSA-N 1 2 409.851 3.337 40 5 HGBBLO COC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CC[N@@H+](C)C2 ZINC000408575330 559219492 /nfs/dbraw/zinc/21/94/92/559219492.db2.gz JWNVAXGCECAODM-UHFFFAOYSA-N 1 2 409.851 3.337 40 5 HGBBLO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccccc1[N+](=O)[O-] ZINC000004130544 560599609 /nfs/dbraw/zinc/59/96/09/560599609.db2.gz NORRGEVRFGXETI-UHFFFAOYSA-N 1 2 406.427 3.455 40 5 HGBBLO CCOc1ccc([C@@H]([NH3+])c2nc(COc3cccc([N+](=O)[O-])c3)n[nH]2)cc1OCC ZINC000095534583 568635717 /nfs/dbraw/zinc/63/57/17/568635717.db2.gz YJMCKFSVJRJQGD-LJQANCHMSA-N 1 2 413.434 3.137 40 5 HGBBLO CNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329051975 569424144 /nfs/dbraw/zinc/42/41/44/569424144.db2.gz VAVBBUKWDDPFAO-UHFFFAOYSA-N 1 2 419.363 3.448 40 5 HGBBLO O=[N+]([O-])c1cc(-c2nn3c(C[NH+]4CCCCCC4)nnc3s2)cc([N+](=O)[O-])c1 ZINC000071260596 558862148 /nfs/dbraw/zinc/86/21/48/558862148.db2.gz SNAKOFXRCHUQOK-UHFFFAOYSA-N 1 2 403.424 3.045 40 5 HGBBLO CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408571606 559219291 /nfs/dbraw/zinc/21/92/91/559219291.db2.gz PEWPRFNQDGBTON-KUBZRAOGSA-N 1 2 411.458 3.052 40 5 HGBBLO CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC ZINC000408571606 559219292 /nfs/dbraw/zinc/21/92/92/559219292.db2.gz PEWPRFNQDGBTON-KUBZRAOGSA-N 1 2 411.458 3.052 40 5 HGBBLO CCOc1ccc([C@@H]([NH3+])c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)cc1OCC ZINC000095534615 568635626 /nfs/dbraw/zinc/63/56/26/568635626.db2.gz LHBBYOSFROXWCH-GOSISDBHSA-N 1 2 413.434 3.234 40 5 HGBBLO O=C(Cc1cccs1)N[C@H]1CCCC[C@@]12C[N@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129872 568900537 /nfs/dbraw/zinc/90/05/37/568900537.db2.gz IPFWVSZVAQDAFU-FXAWDEMLSA-N 1 2 419.503 3.122 40 5 HGBBLO O=C(Cc1cccs1)N[C@H]1CCCC[C@@]12C[N@@H+](Cc1ccc([N+](=O)[O-])o1)CCO2 ZINC000306129872 568900539 /nfs/dbraw/zinc/90/05/39/568900539.db2.gz IPFWVSZVAQDAFU-FXAWDEMLSA-N 1 2 419.503 3.122 40 5 HGBBLO O=[N+]([O-])c1ccc2c(c1)[C@H]([NH+]1CCN(CCO)CC1)Cc1ccc(F)cc1S2 ZINC000031793475 568931232 /nfs/dbraw/zinc/93/12/32/568931232.db2.gz SYZQQZSBHCAWAX-GOSISDBHSA-N 1 2 403.479 3.092 40 5 HGBBLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@H](C2)[N@H+](C)CC3 ZINC000020518182 568625545 /nfs/dbraw/zinc/62/55/45/568625545.db2.gz GHNKQXUBBRYYOC-AWEZNQCLSA-N 1 2 400.431 3.381 40 5 HGBBLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@H](C2)[N@@H+](C)CC3 ZINC000020518182 568625547 /nfs/dbraw/zinc/62/55/47/568625547.db2.gz GHNKQXUBBRYYOC-AWEZNQCLSA-N 1 2 400.431 3.381 40 5 HGBBLO O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc([N+](=O)[O-])ccc1Br ZINC000017092081 569274258 /nfs/dbraw/zinc/27/42/58/569274258.db2.gz LVEHTFCQRKTKGS-UHFFFAOYSA-N 1 2 420.263 3.442 40 5 HGBBLO COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CC[N@H+](C)C2 ZINC000408564335 559218378 /nfs/dbraw/zinc/21/83/78/559218378.db2.gz WKTFXXGPKAFARV-UHFFFAOYSA-N 1 2 409.851 3.337 40 5 HGBBLO COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CC[N@@H+](C)C2 ZINC000408564335 559218380 /nfs/dbraw/zinc/21/83/80/559218380.db2.gz WKTFXXGPKAFARV-UHFFFAOYSA-N 1 2 409.851 3.337 40 5 HGBBLO CCOc1ccc([C@H]([NH3+])c2nnc(-c3ccc(OC)c([N+](=O)[O-])c3)[nH]2)cc1OCC ZINC000095534614 568635908 /nfs/dbraw/zinc/63/59/08/568635908.db2.gz LHBBYOSFROXWCH-SFHVURJKSA-N 1 2 413.434 3.234 40 5 HGBBLO CNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328980035 569423011 /nfs/dbraw/zinc/42/30/11/569423011.db2.gz GKXWORKMIJHCLY-UHFFFAOYSA-N 1 2 419.363 3.448 40 5 HGBBLO