smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)N1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409010259 529695502 /nfs/dbraw/zinc/69/55/02/529695502.db2.gz BICWXIRMHMRPFD-OTIXFSKASA-N 0 2 322.342 3.135 40 5 DGBBLN O=C([O-])c1ccc(Nc2cc[nH+]c3ccc([N+](=O)[O-])cc23)cc1 ZINC001740818994 1203279519 /nfs/dbraw/zinc/27/95/19/1203279519.db2.gz VHPBLNAWGWXBTD-UHFFFAOYSA-N 0 2 309.281 3.007 40 5 DGBBLN O=C(N[C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21)C(F)(F)F ZINC000001687540 303995153 /nfs/dbraw/zinc/99/51/53/303995153.db2.gz MZJXCBAWVCEQBD-ZDUSSCGKSA-N 0 2 322.242 3.343 40 5 DGBBLN Cc1ccc2[nH+]c(-c3ccc([N+](=O)[O-])cc3)c(/C=C/C(=O)[O-])n2c1 ZINC000002599662 431258901 /nfs/dbraw/zinc/25/89/01/431258901.db2.gz ZLCKJTUCFMWONZ-VQHVLOKHSA-N 0 2 323.308 3.316 40 5 DGBBLN Cc1cc(C)c(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000005007920 181189677 /nfs/dbraw/zinc/18/96/77/181189677.db2.gz TZEBNEZKMZCBHP-UHFFFAOYSA-N 0 2 306.343 3.012 40 5 DGBBLN O=C(Nc1nnc(-c2cccs2)o1)c1ccc([N+](=O)[O-])s1 ZINC000002641510 527532000 /nfs/dbraw/zinc/53/20/00/527532000.db2.gz PRODWMRZQOFLTA-UHFFFAOYSA-N 0 2 322.327 3.020 40 5 DGBBLN O=[N+]([O-])c1ccc(Sc2nc(C(F)F)n[nH]2)c(Cl)c1 ZINC000216903352 432652725 /nfs/dbraw/zinc/65/27/25/432652725.db2.gz HAPNWTZQEZYDEF-UHFFFAOYSA-N 0 2 306.681 3.455 40 5 DGBBLN O=[N+]([O-])c1cc(Cl)ccc1Sc1nc(C(F)F)n[nH]1 ZINC000216903835 432652979 /nfs/dbraw/zinc/65/29/79/432652979.db2.gz JGUZFCOUJPDYJZ-UHFFFAOYSA-N 0 2 306.681 3.455 40 5 DGBBLN Cc1cccn2c(/C=C/C(=O)[O-])c(-c3cccc([N+](=O)[O-])c3)[nH+]c12 ZINC000002599600 431258072 /nfs/dbraw/zinc/25/80/72/431258072.db2.gz IWBZHEROSCGDQL-BQYQJAHWSA-N 0 2 323.308 3.316 40 5 DGBBLN Cc1cc([N+](=O)[O-])ccc1Sc1nc(C(F)(F)F)n[nH]1 ZINC000078406575 431667722 /nfs/dbraw/zinc/66/77/22/431667722.db2.gz SXGRBQFCTVRJIA-UHFFFAOYSA-N 0 2 304.253 3.191 40 5 DGBBLN O=C1CC(c2ccc(Cl)cc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000016401232 182043718 /nfs/dbraw/zinc/04/37/18/182043718.db2.gz OHPQCURKCCFOFC-UHFFFAOYSA-N 0 2 315.716 3.389 40 5 DGBBLN O=[N+]([O-])c1cccc(Cl)c1Sc1nc(C(F)F)n[nH]1 ZINC000216905075 432652068 /nfs/dbraw/zinc/65/20/68/432652068.db2.gz DGMKKNZYSBQNQS-UHFFFAOYSA-N 0 2 306.681 3.455 40 5 DGBBLN O=[N+]([O-])c1ccc(CSc2nc(C(F)(F)F)n[nH]2)cc1 ZINC000078406535 431667520 /nfs/dbraw/zinc/66/75/20/431667520.db2.gz OBPYKTNAGHRMFU-UHFFFAOYSA-N 0 2 304.253 3.024 40 5 DGBBLN Cc1ccc(-c2noc(CC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000001709593 431235265 /nfs/dbraw/zinc/23/52/65/431235265.db2.gz KSGGSFQWQRMYOB-UHFFFAOYSA-N 0 2 323.308 3.379 40 5 DGBBLN O=c1cc(C=Cc2ccc(O)c([N+](=O)[O-])c2)[nH]c2ccccc12 ZINC000068561955 431136795 /nfs/dbraw/zinc/13/67/95/431136795.db2.gz UKDRCUNYVKSOCC-FNORWQNLSA-N 0 2 308.293 3.312 40 5 DGBBLN Cc1ccc2[nH+]c(-c3cccc([N+](=O)[O-])c3)c(/C=C/C(=O)[O-])n2c1 ZINC000002599663 431258120 /nfs/dbraw/zinc/25/81/20/431258120.db2.gz DJJQHLKMKWKKCN-SOFGYWHQSA-N 0 2 323.308 3.316 40 5 DGBBLN O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccc(Cl)cc1 ZINC000016401230 304620867 /nfs/dbraw/zinc/62/08/67/304620867.db2.gz YFMIRNNARLCMQO-UHFFFAOYSA-N 0 2 315.716 3.389 40 5 DGBBLN Cc1ccc(S(=O)(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])cc1 ZINC000006270177 181325134 /nfs/dbraw/zinc/32/51/34/181325134.db2.gz OFCXUZOLXYUSNN-UHFFFAOYSA-N 0 2 320.370 3.321 40 5 DGBBLN CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409010258 434594533 /nfs/dbraw/zinc/59/45/33/434594533.db2.gz BICWXIRMHMRPFD-LQGZHCLWSA-N 0 2 322.342 3.135 40 5 DGBBLN Cc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c([N+](=O)[O-])c1 ZINC000078406543 431666846 /nfs/dbraw/zinc/66/68/46/431666846.db2.gz MWCOSWULFMSWHW-UHFFFAOYSA-N 0 2 304.253 3.191 40 5 DGBBLN O=C1Nc2ccccc2S/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000409096033 434598183 /nfs/dbraw/zinc/59/81/83/434598183.db2.gz JIKSWMAEFZTQOI-ZSOIEALJSA-N 0 2 314.322 3.386 40 5 DGBBLN Cc1ccc(S(=O)(=O)Nc2c(C)cccc2[N+](=O)[O-])cc1 ZINC000005598804 301697567 /nfs/dbraw/zinc/69/75/67/301697567.db2.gz YNPHMCFBTQXBLJ-UHFFFAOYSA-N 0 2 306.343 3.012 40 5 DGBBLN Cc1ccc([N+](=O)[O-])c(NS(=O)(=O)c2ccccc2)c1C ZINC000006270152 181325184 /nfs/dbraw/zinc/32/51/84/181325184.db2.gz VZVOADAGSRMALA-UHFFFAOYSA-N 0 2 306.343 3.012 40 5 DGBBLN CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)c2ccccc21 ZINC000409114786 285150230 /nfs/dbraw/zinc/15/02/30/285150230.db2.gz QHFLJOUGSCLKRL-LCYFTJDESA-N 0 2 310.309 3.208 40 5 DGBBLN O=C1CC(c2ccccc2)=NN1c1cc(Cl)ccc1[N+](=O)[O-] ZINC000006280859 181325859 /nfs/dbraw/zinc/32/58/59/181325859.db2.gz QEIYAGFHXWZUFS-UHFFFAOYSA-N 0 2 315.716 3.389 40 5 DGBBLN O=c1cc(-c2ccccc2)[nH]n1-c1cc(Cl)ccc1[N+](=O)[O-] ZINC000006280859 181325861 /nfs/dbraw/zinc/32/58/61/181325861.db2.gz QEIYAGFHXWZUFS-UHFFFAOYSA-N 0 2 315.716 3.389 40 5 DGBBLN O=C(N[C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21)C(F)(F)F ZINC000002044523 303926678 /nfs/dbraw/zinc/92/66/78/303926678.db2.gz MZJXCBAWVCEQBD-CYBMUJFWSA-N 0 2 322.242 3.343 40 5 DGBBLN O=C1NC(=S)SC1=Cc1cc(Cl)cc([N+](=O)[O-])c1O ZINC000034387683 304799090 /nfs/dbraw/zinc/79/90/90/304799090.db2.gz ARPSXTYRZVEFHB-FARCUNLSSA-N 0 2 316.747 3.283 40 5 DGBBLN