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-])c1ccc(CNc2cc(-c3ccncc3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000329031756 569423772 /nfs/dbraw/zinc/42/37/72/569423772.db2.gz QLAKJWVCGCZXFF-UHFFFAOYSA-N 1 2 404.474 3.647 40 5 HHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccc(F)cc3)n2)c1 ZINC000015675742 291260038 /nfs/dbraw/zinc/26/00/38/291260038.db2.gz CNMMEDYBQTUZIP-IBGZPJMESA-N 1 2 420.404 3.807 40 5 biogenic,in-vitro HHBBLO CC(C)[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669502 568857481 /nfs/dbraw/zinc/85/74/81/568857481.db2.gz UTTNMCCTYZVVOH-HXUWFJFHSA-N 1 2 413.526 3.606 40 5 HHBBLO O=[N+]([O-])c1ccc(CNc2cc(-c3cccnc3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000329004790 569423554 /nfs/dbraw/zinc/42/35/54/569423554.db2.gz KTPQIUGAGASBQK-UHFFFAOYSA-N 1 2 404.474 3.647 40 5 HHBBLO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000022418453 568767844 /nfs/dbraw/zinc/76/78/44/568767844.db2.gz TVAROPBJVJLZCC-XBXARRHUSA-N 1 2 401.850 3.732 40 5 HHBBLO CC(C)[C@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000328990383 571306070 /nfs/dbraw/zinc/30/60/70/571306070.db2.gz IOULKPYWFLRSQT-FQEVSTJZSA-N 1 2 407.474 4.093 40 5 HHBBLO Cc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)cc1[N+](=O)[O-] ZINC000001224420 568838438 /nfs/dbraw/zinc/83/84/38/568838438.db2.gz OURIGDOXRDUNGK-UHFFFAOYSA-N 1 2 420.454 3.763 40 5 HHBBLO Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000012493915 569401615 /nfs/dbraw/zinc/40/16/15/569401615.db2.gz DGCNECFJFXMLQW-UHFFFAOYSA-N 1 2 420.454 3.763 40 5 HHBBLO CC(C)[C@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000328959273 571306131 /nfs/dbraw/zinc/30/61/31/571306131.db2.gz ASOFCGWGFHVTST-FQEVSTJZSA-N 1 2 407.474 4.093 40 5 HHBBLO CC(C)[C@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccccc2)[nH+]1 ZINC000328988999 571306177 /nfs/dbraw/zinc/30/61/77/571306177.db2.gz IHMMPXHZEPPGDQ-IBGZPJMESA-N 1 2 407.474 4.093 40 5 HHBBLO S=C(Nc1ccc2nc3ccccc3nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000006897062 569335231 /nfs/dbraw/zinc/33/52/31/569335231.db2.gz JAFZHPHKILVDNS-UHFFFAOYSA-N 1 2 400.511 3.697 40 5 HHBBLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000328986965 571306102 /nfs/dbraw/zinc/30/61/02/571306102.db2.gz HZLVTRUJYOSTGF-SFHVURJKSA-N 1 2 411.437 4.363 40 5 HHBBLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](CO)C(C)C)n2)cccc1[N+](=O)[O-] ZINC000329006292 571305556 /nfs/dbraw/zinc/30/55/56/571305556.db2.gz LCKKVCNTUMGXTM-IBGZPJMESA-N 1 2 407.474 4.533 40 5 HHBBLO O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408574057 559219179 /nfs/dbraw/zinc/21/91/79/559219179.db2.gz HXCHBRBBYLOYCR-QPJJXVBHSA-N 1 2 411.527 3.686 40 5 HHBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3cccnc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000329059007 568974856 /nfs/dbraw/zinc/97/48/56/568974856.db2.gz WEVVIGBEPSCLTD-UHFFFAOYSA-N 1 2 404.474 3.647 40 5 HHBBLO O=[N+]([O-])c1cccc(CNc2cc(-c3ccncc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000328970295 569422855 /nfs/dbraw/zinc/42/28/55/569422855.db2.gz DIJSTNCJPHFMCG-UHFFFAOYSA-N 1 2 404.474 3.647 40 5 HHBBLO CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328966982 569422898 /nfs/dbraw/zinc/42/28/98/569422898.db2.gz CQCGZRXAEJARIU-UHFFFAOYSA-N 1 2 423.326 3.719 40 5 HHBBLO CCC[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669475 568494411 /nfs/dbraw/zinc/49/44/11/568494411.db2.gz FXRXZLMQLAVMRC-FQEVSTJZSA-N 1 2 413.526 3.750 40 5 HHBBLO CC(C)C[C@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669622 568857464 /nfs/dbraw/zinc/85/74/64/568857464.db2.gz KQCIHCOQUSQOTF-HXUWFJFHSA-N 1 2 413.526 3.606 40 5 HHBBLO CC(C)[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669500 568857426 /nfs/dbraw/zinc/85/74/26/568857426.db2.gz UTTNMCCTYZVVOH-FQEVSTJZSA-N 1 2 413.526 3.606 40 5 HHBBLO S=C(Nc1cc2cccnc2c2ncccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000033759087 569351298 /nfs/dbraw/zinc/35/12/98/569351298.db2.gz VTMLRQNIELAGJI-UHFFFAOYSA-N 1 2 400.511 3.697 40 5 HHBBLO Cc1c(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](CO)C(C)C)n2)cccc1[N+](=O)[O-] ZINC000329006293 571305587 /nfs/dbraw/zinc/30/55/87/571305587.db2.gz LCKKVCNTUMGXTM-LJQANCHMSA-N 1 2 407.474 4.533 40 5 HHBBLO O=[N+]([O-])c1ccc(-c2cn3c4ccc(OCC[NH+]5CCOCC5)cc4sc3n2)cc1 ZINC000066352023 569394541 /nfs/dbraw/zinc/39/45/41/569394541.db2.gz YGQURMQHUGDYAO-UHFFFAOYSA-N 1 2 424.482 3.835 40 5 HHBBLO CCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669478 568494362 /nfs/dbraw/zinc/49/43/62/568494362.db2.gz FXRXZLMQLAVMRC-HXUWFJFHSA-N 1 2 413.526 3.750 40 5 HHBBLO C[N@@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000036543631 569198114 /nfs/dbraw/zinc/19/81/14/569198114.db2.gz ZXABMUGOSSOPLJ-LERMDLETSA-N 1 2 417.421 3.564 40 5 HHBBLO C[N@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000036543631 569198115 /nfs/dbraw/zinc/19/81/15/569198115.db2.gz ZXABMUGOSSOPLJ-LERMDLETSA-N 1 2 417.421 3.564 40 5 HHBBLO CC(C)[C@@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)[nH+]1 ZINC000328990384 571305878 /nfs/dbraw/zinc/30/58/78/571305878.db2.gz IOULKPYWFLRSQT-HXUWFJFHSA-N 1 2 407.474 4.093 40 5 HHBBLO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000012643168 569402285 /nfs/dbraw/zinc/40/22/85/569402285.db2.gz KWKZMVWJXHXMLD-UHFFFAOYSA-N 1 2 420.454 3.763 40 5 HHBBLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000328986963 571305907 /nfs/dbraw/zinc/30/59/07/571305907.db2.gz HZLVTRUJYOSTGF-GOSISDBHSA-N 1 2 411.437 4.363 40 5 HHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3cc4ccccc4o3)n2)c1 ZINC000015674879 291260060 /nfs/dbraw/zinc/26/00/60/291260060.db2.gz KPLIMMMOUKQVLI-AEFFLSMTSA-N 1 2 406.398 3.699 40 5 biogenic,in-vitro HHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3cc4ccccc4o3)n2)c1 ZINC000015674879 291260063 /nfs/dbraw/zinc/26/00/63/291260063.db2.gz KPLIMMMOUKQVLI-AEFFLSMTSA-N 1 2 406.398 3.699 40 5 biogenic,in-vitro HHBBLO CNc1nc(Nc2cccc([N+](=O)[O-])c2C)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328997297 569423244 /nfs/dbraw/zinc/42/32/44/569423244.db2.gz JODGXKGPEMNVIX-UHFFFAOYSA-N 1 2 419.363 3.888 40 5 HHBBLO CC(C)[C@@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)[nH+]1 ZINC000328959275 571305926 /nfs/dbraw/zinc/30/59/26/571305926.db2.gz ASOFCGWGFHVTST-HXUWFJFHSA-N 1 2 407.474 4.093 40 5 HHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc(Cl)cc3)n2)c1 ZINC000015674833 291260047 /nfs/dbraw/zinc/26/00/47/291260047.db2.gz XFGWAUBLXGNRIY-SJORKVTESA-N 1 2 400.822 3.606 40 5 biogenic,in-vitro HHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc(Cl)cc3)n2)c1 ZINC000015674833 291260050 /nfs/dbraw/zinc/26/00/50/291260050.db2.gz XFGWAUBLXGNRIY-SJORKVTESA-N 1 2 400.822 3.606 40 5 biogenic,in-vitro HHBBLO O=C(c1ccc2[nH]c3nc4ccccc4nc3c2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000408977945 560660684 /nfs/dbraw/zinc/66/06/84/560660684.db2.gz ZXQGMGUTOOCJNA-UHFFFAOYSA-N 1 2 408.465 3.622 40 5 HHBBLO S=C(Nc1cc2ccncc2c2ncccc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000408977506 560660695 /nfs/dbraw/zinc/66/06/95/560660695.db2.gz VYLXXLVLRPEGIF-UHFFFAOYSA-N 1 2 400.511 3.697 40 5 HHBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2cccnc2)[nH+]c(NC2CCCCC2)n1 ZINC000329050054 569424105 /nfs/dbraw/zinc/42/41/05/569424105.db2.gz USICYBZTZMTUSM-UHFFFAOYSA-N 1 2 404.474 3.647 40 5 HHBBLO CC(C)C[C@@H](c1nnnn1C1CCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057669619 568494403 /nfs/dbraw/zinc/49/44/03/568494403.db2.gz KQCIHCOQUSQOTF-FQEVSTJZSA-N 1 2 413.526 3.606 40 5 HHBBLO S=C(Nc1cc2ncccc2c2cccnc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000408974338 560659976 /nfs/dbraw/zinc/65/99/76/560659976.db2.gz FFEDFVHXNYPWBV-UHFFFAOYSA-N 1 2 400.511 3.697 40 5 HHBBLO CC(C)[C@@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccccc2)[nH+]1 ZINC000328989000 571305871 /nfs/dbraw/zinc/30/58/71/571305871.db2.gz IHMMPXHZEPPGDQ-LJQANCHMSA-N 1 2 407.474 4.093 40 5 HHBBLO O=[N+]([O-])c1cccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3cccs3)n2)c1 ZINC000015675746 291260079 /nfs/dbraw/zinc/26/00/79/291260079.db2.gz OIGGJQFNRXTBMP-KRWDZBQOSA-N 1 2 408.443 3.729 40 5 biogenic,in-vitro HHBBLO O=[N+]([O-])c1ccccc1CNc1cc(-c2ccncc2)[nH+]c(NC2CCCCC2)n1 ZINC000328993738 569423235 /nfs/dbraw/zinc/42/32/35/569423235.db2.gz JARJSYPVTLKGNQ-UHFFFAOYSA-N 1 2 404.474 3.647 40 5 HHBBLO Cn1c(=O)nc2n(-c3ccc([NH+]4CCCCCC4)cc3)c3ccccc3cc-2c1=O ZINC000059497809 966024996 /nfs/dbraw/zinc/02/49/96/966024996.db2.gz ALANXTXWXVIOSI-UHFFFAOYSA-N 1 2 400.482 3.570 40 5 HHBBLO S=C(Nc1cc2cccnc2c2cccnc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000408975894 560660434 /nfs/dbraw/zinc/66/04/34/560660434.db2.gz OVGVXZFDYVFJHN-UHFFFAOYSA-N 1 2 400.511 3.697 40 5 HHBBLO C[N@@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000035808517 569060351 /nfs/dbraw/zinc/06/03/51/569060351.db2.gz LTSSNJKYSUGPMN-LERMDLETSA-N 1 2 417.421 3.564 40 5 HHBBLO C[N@H+]1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000035808517 569060352 /nfs/dbraw/zinc/06/03/52/569060352.db2.gz LTSSNJKYSUGPMN-LERMDLETSA-N 1 2 417.421 3.564 40 5 HHBBLO