smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2[nH]c3nc(=O)[nH]c(=O)c-3c(N)c2c1 ZINC000017013713 342919160 /nfs/dbraw/zinc/91/91/60/342919160.db2.gz VJSWEDKWSLMQEC-UHFFFAOYSA-N 0 2 242.238 0.655 40 5 BCBBLN O=C1CCN[C@H](c2ccc(O)c([N+](=O)[O-])c2)N1 ZINC000408736688 384358620 /nfs/dbraw/zinc/35/86/20/384358620.db2.gz FMUVXUOJUITMSX-JTQLQIEISA-N 0 2 237.215 0.409 40 5 BCBBLN O=[N+]([O-])C1CC([N+](=O)[O-])CC([N+](=O)[O-])C1 ZINC000100931155 384659583 /nfs/dbraw/zinc/65/95/83/384659583.db2.gz JTFVIQOKVXTRSX-UHFFFAOYSA-N 0 2 219.153 0.106 40 5 BCBBLN O=c1cc(O)c2c(ccc3[nH]c(=O)cc(O)c32)[nH]1 ZINC000005531088 342765563 /nfs/dbraw/zinc/76/55/63/342765563.db2.gz QZVDLXNWNIQAMH-UHFFFAOYSA-N 0 2 244.206 0.781 40 5 BCBBLN O=[N+]([O-])[C@@H]1CC[N@H+](Cc2ccccc2)[C@H]1O ZINC000013535499 346951012 /nfs/dbraw/zinc/95/10/12/346951012.db2.gz GJSZKSQTYVGJMO-MNOVXSKESA-N 0 2 222.244 0.856 40 5 BCBBLN Cc1[nH]c(=O)c([N+](=O)[O-])c(C)c1[N+](=O)[O-] ZINC000003094550 371869452 /nfs/dbraw/zinc/86/94/52/371869452.db2.gz CSDVXLFTIOUXSB-UHFFFAOYSA-N 0 2 213.149 0.808 40 5 BCBBLN [NH3+][C@H](C(=O)[O-])c1cc(O)ccc1[N+](=O)[O-] ZINC000072196194 384455102 /nfs/dbraw/zinc/45/51/02/384455102.db2.gz KFLILFZNCXDXLR-ZETCQYMHSA-N 0 2 212.161 0.385 40 5 BCBBLN O=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)N1 ZINC000037263590 361792556 /nfs/dbraw/zinc/79/25/56/361792556.db2.gz FBRBRBZQTHISBU-QPJJXVBHSA-N 0 2 249.182 0.481 40 5 BCBBLN O=[N+]([O-])[C@H]1CC[N@@H+](Cc2ccccc2)[C@@H]1O ZINC000013535487 343520679 /nfs/dbraw/zinc/52/06/79/343520679.db2.gz GJSZKSQTYVGJMO-WDEREUQCSA-N 0 2 222.244 0.856 40 5 BCBBLN O=C([O-])c1cn2ccc([N+](=O)[O-])cc2[nH+]1 ZINC000238669967 387890324 /nfs/dbraw/zinc/89/03/24/387890324.db2.gz WKIQQPQWRJEVJZ-UHFFFAOYSA-N 0 2 207.145 0.941 40 5 BCBBLN O=C([O-])[C@@H]1Cc2cc([N+](=O)[O-])c(O)cc2C[NH2+]1 ZINC000521824911 398305941 /nfs/dbraw/zinc/30/59/41/398305941.db2.gz LPDMEZPQPQBQJD-ZETCQYMHSA-N 0 2 238.199 0.399 40 5 BCBBLN [NH3+][C@H](CC(=O)[O-])c1ccc(O)c([N+](=O)[O-])c1 ZINC000044196795 344886914 /nfs/dbraw/zinc/88/69/14/344886914.db2.gz DVXMODFUHCVXIE-ZCFIWIBFSA-N 0 2 226.188 0.775 40 5 BCBBLN [NH3+][C@H](C(=O)[O-])c1ccc(O)c([N+](=O)[O-])c1 ZINC000042854204 374293202 /nfs/dbraw/zinc/29/32/02/374293202.db2.gz WPJSXUYBLQGKHR-ZETCQYMHSA-N 0 2 212.161 0.385 40 5 BCBBLN COC1=NC(CC(C)=O)N=C(OC)C1[N+](=O)[O-] ZINC000100926305 174013877 /nfs/dbraw/zinc/01/38/77/174013877.db2.gz VAODSQOJHIILIU-UHFFFAOYSA-N 0 2 243.219 0.040 40 5 BCBBLN [NH3+][C@@H](CC(=O)[O-])c1cc(O)ccc1[N+](=O)[O-] ZINC000044196807 363184795 /nfs/dbraw/zinc/18/47/95/363184795.db2.gz WSMXFDBLFDKLBJ-ZETCQYMHSA-N 0 2 226.188 0.775 40 5 BCBBLN O=[N+]([O-])[C@H]1CC[N@@H+](Cc2ccccc2)[C@H]1O ZINC000013535491 343520674 /nfs/dbraw/zinc/52/06/74/343520674.db2.gz GJSZKSQTYVGJMO-QWRGUYRKSA-N 0 2 222.244 0.856 40 5 BCBBLN O=[N+]([O-])[C@@H]1CC[N@H+](Cc2ccccc2)[C@@H]1O ZINC000013535495 346951325 /nfs/dbraw/zinc/95/13/25/346951325.db2.gz GJSZKSQTYVGJMO-GHMZBOCLSA-N 0 2 222.244 0.856 40 5 BCBBLN [NH3+][C@@H](C(=O)[O-])c1ccc(O)c([N+](=O)[O-])c1 ZINC000095931944 388791516 /nfs/dbraw/zinc/79/15/16/388791516.db2.gz WPJSXUYBLQGKHR-SSDOTTSWSA-N 0 2 212.161 0.385 40 5 BCBBLN COc1ccc2oc3nc(=O)[nH]c(=O)c-3cc2c1 ZINC000003159503 175232249 /nfs/dbraw/zinc/23/22/49/175232249.db2.gz BJSLLSAUOUBQJV-UHFFFAOYSA-N 0 2 244.206 0.990 40 5 BCBBLN NNc1ccc([N+](=O)[O-])c2[nH][nH]c(=O)c21 ZINC000102884516 398320774 /nfs/dbraw/zinc/32/07/74/398320774.db2.gz PUWMGMYFGMMEHU-UHFFFAOYSA-N 0 2 209.165 0.462 40 5 BCBBLN [NH3+][C@H](CC(=O)[O-])c1cc(O)ccc1[N+](=O)[O-] ZINC000044196803 344886804 /nfs/dbraw/zinc/88/68/04/344886804.db2.gz WSMXFDBLFDKLBJ-SSDOTTSWSA-N 0 2 226.188 0.775 40 5 BCBBLN [NH3+][C@@H](C(=O)[O-])c1cc(O)ccc1[N+](=O)[O-] ZINC000199810664 384553159 /nfs/dbraw/zinc/55/31/59/384553159.db2.gz KFLILFZNCXDXLR-SSDOTTSWSA-N 0 2 212.161 0.385 40 5 BCBBLN NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000020154608 181319438 /nfs/dbraw/zinc/31/94/38/181319438.db2.gz JTSHCSIKQFGAFI-UHFFFAOYSA-N 0 2 213.218 0.956 40 5 BCBBLN O=c1nc2oc3ccccc3cc-2c(=O)[nH]1 ZINC000001280587 183011781 /nfs/dbraw/zinc/01/17/81/183011781.db2.gz BFMCRAXOACCPEL-UHFFFAOYSA-N 0 2 214.180 0.981 40 5 in-vivo BCBBLN O=c1cc2ncc(-c3n[nH]cc3[N+](=O)[O-])cn2[nH]1 ZINC000039431398 487728675 /nfs/dbraw/zinc/72/86/75/487728675.db2.gz DTSBIXJIFQCURT-SECBINFHSA-N 0 2 246.186 0.648 40 5 BCBBLN O=c1[nH]nc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1 ZINC000039281169 491095797 /nfs/dbraw/zinc/09/57/97/491095797.db2.gz OUDYPBXPANHCMW-UHFFFAOYSA-N 0 2 248.198 0.370 40 5 BCBBLN [NH3+][C@H](CC(=O)[O-])c1ccc([N+](=O)[O-])c(O)c1 ZINC000044216316 344984636 /nfs/dbraw/zinc/98/46/36/344984636.db2.gz HWEMRMVSMAWIRB-ZCFIWIBFSA-N 0 2 226.188 0.775 40 5 BCBBLN [NH3+][C@@H](CC(=O)[O-])c1ccc([N+](=O)[O-])c(O)c1 ZINC000044216319 344984659 /nfs/dbraw/zinc/98/46/59/344984659.db2.gz HWEMRMVSMAWIRB-LURJTMIESA-N 0 2 226.188 0.775 40 5 BCBBLN O=C1CCN[C@@H](c2ccc(O)c([N+](=O)[O-])c2)N1 ZINC000408736689 384212359 /nfs/dbraw/zinc/21/23/59/384212359.db2.gz FMUVXUOJUITMSX-SNVBAGLBSA-N 0 2 237.215 0.409 40 5 BCBBLN Cn1c2cc(O)ccc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000104224914 384814388 /nfs/dbraw/zinc/81/43/88/384814388.db2.gz OUGAIZVGSVJGQB-UHFFFAOYSA-N 0 2 243.222 0.432 40 5 BCBBLN O=c1cc2ncc(-c3n[nH]cc3[N+](=O)[O-])cn2[nH]1 ZINC000039431399 487728269 /nfs/dbraw/zinc/72/82/69/487728269.db2.gz DTSBIXJIFQCURT-VIFPVBQESA-N 0 2 246.186 0.648 40 5 BCBBLN [NH3+][C@@H](CC(=O)[O-])c1ccc(O)c([N+](=O)[O-])c1 ZINC000044196798 344886499 /nfs/dbraw/zinc/88/64/99/344886499.db2.gz DVXMODFUHCVXIE-LURJTMIESA-N 0 2 226.188 0.775 40 5 BCBBLN O=C1NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)N1 ZINC000006240296 387619895 /nfs/dbraw/zinc/61/98/95/387619895.db2.gz UINIBGVWABHMSR-XQRVVYSFSA-N 0 2 249.182 0.481 40 5 BCBBLN O=c1cc(O)c2c(ccc3c(O)cc(=O)[nH]c32)[nH]1 ZINC000006423876 342777691 /nfs/dbraw/zinc/77/76/91/342777691.db2.gz SYNUURCFUWWCPC-UHFFFAOYSA-N 0 2 244.206 0.781 40 5 BCBBLN