smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc([N+](=O)[O-])cc1)c1cccc([O-])c1 ZINC000215561490 349896327 /nfs/dbraw/zinc/89/63/27/349896327.db2.gz SFULYJFPMXXLLE-UHFFFAOYSA-N -1 3 243.218 2.531 10 5 BFBEHM c1ccc2c(c1)ccc1cc(-c3nnn[n-]3)cnc12 ZINC000169332901 384675214 /nfs/dbraw/zinc/67/52/14/384675214.db2.gz XAXDOLKIOFARQJ-UHFFFAOYSA-N -1 3 247.261 2.568 10 5 BFBEHM c1ccc2c(c1)ccc1cc(-c3nn[n-]n3)cnc12 ZINC000169332901 384675217 /nfs/dbraw/zinc/67/52/17/384675217.db2.gz XAXDOLKIOFARQJ-UHFFFAOYSA-N -1 3 247.261 2.568 10 5 BFBEHM O=c1c2ccccc2sc2c([O-])ccc(O)c12 ZINC000139817608 345802906 /nfs/dbraw/zinc/80/29/06/345802906.db2.gz ROPLCNKLLVUPHM-UHFFFAOYSA-N -1 3 244.271 2.826 10 5 BFBEHM O=c1cccc2oc3ccccc3c([O-])c1-2 ZINC000005934968 369030902 /nfs/dbraw/zinc/03/09/02/369030902.db2.gz BNLRKUSVMCIOGU-UHFFFAOYSA-N -1 3 212.204 2.652 10 5 BFBEHM O=c1c2ccccc2oc2cccc([O-])c21 ZINC000005934968 369030907 /nfs/dbraw/zinc/03/09/07/369030907.db2.gz BNLRKUSVMCIOGU-UHFFFAOYSA-N -1 3 212.204 2.652 10 5 BFBEHM O=C1[N-]C(=O)c2cc3cc4ccccc4cc3cc21 ZINC000034628308 348730770 /nfs/dbraw/zinc/73/07/70/348730770.db2.gz WURUEAGEEANDFN-UHFFFAOYSA-N -1 3 247.253 2.877 10 5 BFBEHM O=[N+]([O-])c1cc2[n-]nc(Cl)c2c(Cl)c1 ZINC000014983719 350228645 /nfs/dbraw/zinc/22/86/45/350228645.db2.gz KPIGSQZATGPGPF-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=[N+]([O-])c1cc2n[n-]c(Cl)c2c(Cl)c1 ZINC000014983719 350228647 /nfs/dbraw/zinc/22/86/47/350228647.db2.gz KPIGSQZATGPGPF-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=[N+]([O-])c1cccc2[n-]c(-c3ccccn3)nc21 ZINC000033605598 344868313 /nfs/dbraw/zinc/86/83/13/344868313.db2.gz BPAFANIUHDELSR-UHFFFAOYSA-N -1 3 240.222 2.533 10 5 BFBEHM O=[N+]([O-])c1cccc2nc(-c3ccccn3)[n-]c21 ZINC000033605598 344868315 /nfs/dbraw/zinc/86/83/15/344868315.db2.gz BPAFANIUHDELSR-UHFFFAOYSA-N -1 3 240.222 2.533 10 5 BFBEHM O=[N+]([O-])c1ccccc1-c1cc(O)ccc1[O-] ZINC000077360549 388675128 /nfs/dbraw/zinc/67/51/28/388675128.db2.gz YSZSHXGFBNWUGP-UHFFFAOYSA-N -1 3 231.207 2.673 10 5 BFBEHM Cc1ccc2c(c1)[nH]c1c2ccc2c[n-]c(=O)nc12 ZINC000136935475 350784774 /nfs/dbraw/zinc/78/47/74/350784774.db2.gz SQKWORQSCUYARU-UHFFFAOYSA-N -1 3 249.273 2.866 10 5 BFBEHM O=[N+]([O-])c1cc2c(Cl)[n-]nc2c(Cl)c1 ZINC000044713466 343512825 /nfs/dbraw/zinc/51/28/25/343512825.db2.gz BIOWNMPWORNJAG-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=[N+]([O-])c1cc2c(Cl)n[n-]c2c(Cl)c1 ZINC000044713466 343512828 /nfs/dbraw/zinc/51/28/28/343512828.db2.gz BIOWNMPWORNJAG-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=[N+]([O-])c1cc2n[n-]c(Cl)c2cc1Cl ZINC000096321174 371469400 /nfs/dbraw/zinc/46/94/00/371469400.db2.gz HFQLCQUHDTXBPO-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=[N+]([O-])c1cc2[n-]nc(Cl)c2cc1Cl ZINC000096321174 371469402 /nfs/dbraw/zinc/46/94/02/371469402.db2.gz HFQLCQUHDTXBPO-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1[O-] ZINC000065341902 385096325 /nfs/dbraw/zinc/09/63/25/385096325.db2.gz ORBBQTCGCRTVCF-UHFFFAOYSA-N -1 3 243.218 2.780 10 5 BFBEHM O=[N+]([O-])c1cc2[n-]c(Cl)nc2cc1Cl ZINC000000018263 385300977 /nfs/dbraw/zinc/30/09/77/385300977.db2.gz QSETWRXZBYGTKG-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM O=[N+]([O-])c1cc2nc(Cl)[n-]c2cc1Cl ZINC000000018263 385300979 /nfs/dbraw/zinc/30/09/79/385300979.db2.gz QSETWRXZBYGTKG-UHFFFAOYSA-N -1 3 232.026 2.778 10 5 BFBEHM Cc1cc(=O)c2c([O-])c3cc(O)ccc3oc-2c1 ZINC000013335387 560214592 /nfs/dbraw/zinc/21/45/92/560214592.db2.gz KRAMZQVVDZHLGY-UHFFFAOYSA-N -1 3 242.230 2.666 10 5 biogenic,in-vitro BFBEHM Cc1cc([O-])c2c(c1)oc1ccc(O)cc1c2=O ZINC000013335387 560214594 /nfs/dbraw/zinc/21/45/94/560214594.db2.gz KRAMZQVVDZHLGY-UHFFFAOYSA-N -1 3 242.230 2.666 10 5 biogenic,in-vitro BFBEHM O=[N+]([O-])c1cccc([O-])c1OCc1ccccc1 ZINC000059625014 347228892 /nfs/dbraw/zinc/22/88/92/347228892.db2.gz ILWRYJOVIPNRHW-UHFFFAOYSA-N -1 3 245.234 2.879 10 5 BFBEHM O=[N+]([O-])c1cc([O-])ccc1-c1ccccc1 ZINC000038880471 372802714 /nfs/dbraw/zinc/80/27/14/372802714.db2.gz SHOZVPOSHBHQNY-UHFFFAOYSA-N -1 3 215.208 2.967 10 5 BFBEHM CCCSc1nc2c(cccc2[N+](=O)[O-])[n-]1 ZINC000089195077 169342270 /nfs/dbraw/zinc/34/22/70/169342270.db2.gz YBCLSNIJDFNYNH-UHFFFAOYSA-N -1 3 237.284 2.973 10 5 BFBEHM CCCSc1nc2cccc([N+](=O)[O-])c2[n-]1 ZINC000089195077 169342271 /nfs/dbraw/zinc/34/22/71/169342271.db2.gz YBCLSNIJDFNYNH-UHFFFAOYSA-N -1 3 237.284 2.973 10 5 BFBEHM COc1ccc2c(=O)c3ccccc3oc2c1[O-] ZINC000013838745 175202504 /nfs/dbraw/zinc/20/25/04/175202504.db2.gz AATWPLNNZKLWEK-UHFFFAOYSA-N -1 3 242.230 2.660 10 5 BFBEHM O=[N+]([O-])c1cc([O-])ccc1NCc1ccccc1 ZINC000028864048 371667261 /nfs/dbraw/zinc/66/72/61/371667261.db2.gz GMUQDMZQPPHHCU-UHFFFAOYSA-N -1 3 244.250 2.913 10 5 BFBEHM CCSc1nc2c(cccc2[N+](=O)[O-])[n-]1 ZINC000089195082 387260909 /nfs/dbraw/zinc/26/09/09/387260909.db2.gz SCMZHXAAKYPPQS-UHFFFAOYSA-N -1 3 223.257 2.583 10 5 BFBEHM CCSc1nc2cccc([N+](=O)[O-])c2[n-]1 ZINC000089195082 387260914 /nfs/dbraw/zinc/26/09/14/387260914.db2.gz SCMZHXAAKYPPQS-UHFFFAOYSA-N -1 3 223.257 2.583 10 5 BFBEHM c1ccc2c(c1)nc1ccccc1c2-c1nnn[n-]1 ZINC000095250760 384874748 /nfs/dbraw/zinc/87/47/48/384874748.db2.gz KDFZLHFMOPOTCL-UHFFFAOYSA-N -1 3 247.261 2.568 10 5 BFBEHM c1ccc2c(c1)nc1ccccc1c2-c1nn[n-]n1 ZINC000095250760 384874751 /nfs/dbraw/zinc/87/47/51/384874751.db2.gz KDFZLHFMOPOTCL-UHFFFAOYSA-N -1 3 247.261 2.568 10 5 BFBEHM CC[C@H](C)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037162741 171349877 /nfs/dbraw/zinc/34/98/77/171349877.db2.gz GSZIVVHOBIOALM-ZETCQYMHSA-N -1 3 210.233 2.511 10 5 BFBEHM O=[N+]([O-])c1ccc(OCc2ccccc2)c([O-])c1 ZINC000039283370 368330639 /nfs/dbraw/zinc/33/06/39/368330639.db2.gz ZVNBVZQNVNWAOS-UHFFFAOYSA-N -1 3 245.234 2.879 10 5 BFBEHM CC(C)[C@@H](C)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037162784 167385974 /nfs/dbraw/zinc/38/59/74/167385974.db2.gz VDKHELXAXRWMDF-MRVPVSSYSA-N -1 3 224.260 2.757 10 5 BFBEHM