smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Oc1nn2cc(-n3cc([N+](=O)[O-])cn3)cnc2c1Br ZINC000003097409 568854725 /nfs/dbraw/zinc/85/47/25/568854725.db2.gz KXZNHVBLIHJMNH-UHFFFAOYSA-N 0 0 403.174 0.924 10 5 HCBERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O ZINC000013544389 560219471 /nfs/dbraw/zinc/21/94/71/560219471.db2.gz FBKPPTASIYMHFC-XNIJJKJLSA-N 0 0 404.408 0.728 10 5 in-vitro,metabolite HCBERN CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2O1 ZINC000015922328 569357186 /nfs/dbraw/zinc/35/71/86/569357186.db2.gz ZOUFAQLWQVAEHK-WHRXGGIHSA-N 0 0 414.323 0.258 10 5 HCBERN CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2O1 ZINC000015922329 569357162 /nfs/dbraw/zinc/35/71/62/569357162.db2.gz ZOUFAQLWQVAEHK-DGMCESFYSA-N 0 0 414.323 0.258 10 5 HCBERN Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C ZINC000033830763 291182147 /nfs/dbraw/zinc/18/21/47/291182147.db2.gz WMAOOSUVFZELAH-CMWLGVBASA-N 0 0 418.398 0.447 10 5 biogenic,in-vitro HCBERN C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000104847540 717147651 /nfs/dbraw/zinc/14/76/51/717147651.db2.gz XDHINOKUFIKUSO-GASCZTMLSA-P 0 0 420.503 0.342 10 5 HCBERN C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000104847545 717147717 /nfs/dbraw/zinc/14/77/17/717147717.db2.gz XDHINOKUFIKUSO-GJZGRUSLSA-P 0 0 420.503 0.342 10 5 HCBERN C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000104847550 717147597 /nfs/dbraw/zinc/14/75/97/717147597.db2.gz XDHINOKUFIKUSO-HUUCEWRRSA-P 0 0 420.503 0.342 10 5 HCBERN CC(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000196276457 569316997 /nfs/dbraw/zinc/31/69/97/569316997.db2.gz KYQFCNHKOQIMCL-OZVIIMIRSA-N 0 0 419.438 0.554 10 5 HCBERN CC(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000196276466 569317016 /nfs/dbraw/zinc/31/70/16/569317016.db2.gz KYQFCNHKOQIMCL-HSMVNMDESA-N 0 0 419.438 0.554 10 5 HCBERN CC(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000196276472 569317030 /nfs/dbraw/zinc/31/70/30/569317030.db2.gz KYQFCNHKOQIMCL-HWWQOWPSSA-N 0 0 419.438 0.554 10 5 HCBERN CC(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000196276481 569317007 /nfs/dbraw/zinc/31/70/07/569317007.db2.gz KYQFCNHKOQIMCL-XHBSWPGZSA-N 0 0 419.438 0.554 10 5 HCBERN C[N+](C)(CC[C@H](c1ccccc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O ZINC000504030010 717182626 /nfs/dbraw/zinc/18/26/26/717182626.db2.gz UQZBDHBKQGMPFA-HNMUMZIOSA-O 0 0 417.482 0.572 10 5 HCBERN C[N+](C)(CC[C@H](c1ccccc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000504030011 717182879 /nfs/dbraw/zinc/18/28/79/717182879.db2.gz UQZBDHBKQGMPFA-ICBQOUSBSA-O 0 0 417.482 0.572 10 5 HCBERN C[N+](C)(CC[C@H](c1ccccc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000504030012 717182943 /nfs/dbraw/zinc/18/29/43/717182943.db2.gz UQZBDHBKQGMPFA-UERYMFTHSA-O 0 0 417.482 0.572 10 5 HCBERN C[N+](C)(CC[C@H](c1ccccc1)c1ccccn1)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O ZINC000504030013 717182774 /nfs/dbraw/zinc/18/27/74/717182774.db2.gz UQZBDHBKQGMPFA-YEZXBWKBSA-O 0 0 417.482 0.572 10 5 HCBERN Cc1nc(NC[C@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)ccc1[N+](=O)[O-] ZINC000583615396 560776170 /nfs/dbraw/zinc/77/61/70/560776170.db2.gz LVMWIBWBWAMROA-HNNXBMFYSA-N 0 0 413.482 0.979 10 5 HCBERN Cc1nc(NC[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)ccc1[N+](=O)[O-] ZINC000583615397 560776132 /nfs/dbraw/zinc/77/61/32/560776132.db2.gz LVMWIBWBWAMROA-OAHLLOKOSA-N 0 0 413.482 0.979 10 5 HCBERN