smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc(SC(=O)Cc3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000408620491 257893876 /nfs/dbraw/zinc/89/38/76/257893876.db2.gz JPCDPWQFRSTNSR-UHFFFAOYSA-N 0 1 327.365 3.641 40 5 EHBBMN O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000021428582 202065515 /nfs/dbraw/zinc/06/55/15/202065515.db2.gz LXRNPLQXTWJKIP-UHFFFAOYSA-N 0 1 334.335 3.986 40 5 EHBBMN O=[N+]([O-])c1ccc(CSc2nc(Cc3ccccc3)n[nH]2)cc1 ZINC000010475593 211175581 /nfs/dbraw/zinc/17/55/81/211175581.db2.gz REFCVIUTKQMICK-UHFFFAOYSA-N 0 1 326.381 3.596 40 5 EHBBMN CCc1ccc2[nH]c3nc4nnc(-c5cccc(F)c5)n4nc3c2c1 ZINC000588229208 564014850 /nfs/dbraw/zinc/01/48/50/564014850.db2.gz MPMCGZNLUQKXHR-UHFFFAOYSA-N 0 1 332.342 3.522 40 5 EHBBMN COc1ccccc1-c1n[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000010475490 564127838 /nfs/dbraw/zinc/12/78/38/564127838.db2.gz ILPFMJAPPMQHJS-UHFFFAOYSA-N 0 1 342.380 3.681 40 5 EHBBMN O=[N+]([O-])c1cccc(-c2nc(CNc3ccc(Cl)cc3)n[nH]2)c1 ZINC000040174571 564168481 /nfs/dbraw/zinc/16/84/81/564168481.db2.gz KVKWFFCFQAPTTH-UHFFFAOYSA-N 0 1 329.747 3.645 40 5 EHBBMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(F)cc1 ZINC000000819089 201055483 /nfs/dbraw/zinc/05/54/83/201055483.db2.gz DTMXBMNYGZGIMC-UHFFFAOYSA-N 0 1 326.331 3.747 40 5 EHBBMN CC(C)(C)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)n1 ZINC000329043810 564137650 /nfs/dbraw/zinc/13/76/50/564137650.db2.gz SVAUDBPMFLUIBN-UHFFFAOYSA-N 0 1 341.415 3.507 40 5 EHBBMN CCc1ccc(NCCc2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)cc1 ZINC000062719414 257690666 /nfs/dbraw/zinc/69/06/66/257690666.db2.gz BJOKGKZYXHRUSX-UHFFFAOYSA-N 0 1 337.383 3.597 40 5 EHBBMN COc1ccc2nc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])[nH]c2c1 ZINC000006419536 564085631 /nfs/dbraw/zinc/08/56/31/564085631.db2.gz ODHWKPGQBFPBFI-UHFFFAOYSA-N 0 1 343.364 3.834 40 5 EHBBMN CC(C)(C)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)n1 ZINC000329061690 257901444 /nfs/dbraw/zinc/90/14/44/257901444.db2.gz WSOWVBMMRKPQSU-UHFFFAOYSA-N 0 1 341.415 3.507 40 5 EHBBMN Cc1cc([N+](=O)[O-])c2ccccc2c1NS(=O)(=O)c1ccccc1 ZINC000004706504 210254368 /nfs/dbraw/zinc/25/43/68/210254368.db2.gz JKSAKRLUFCEWFW-UHFFFAOYSA-N 0 1 342.376 3.857 40 5 EHBBMN O=[N+]([O-])c1ccc(-c2nnc(CCNc3cccc(Cl)c3)[nH]2)cc1 ZINC000062719100 564019014 /nfs/dbraw/zinc/01/90/14/564019014.db2.gz CZHGIEGPVSLTAD-UHFFFAOYSA-N 0 1 343.774 3.688 40 5 EHBBMN COc1cc2nccc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC ZINC000065005285 564099506 /nfs/dbraw/zinc/09/95/06/564099506.db2.gz XSXXNPWKCAXWRW-UHFFFAOYSA-N 0 1 325.324 3.904 40 5 EHBBMN CC(C)(C)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)n1 ZINC000328971671 257909565 /nfs/dbraw/zinc/90/95/65/257909565.db2.gz DRXSHEPZRVDOID-UHFFFAOYSA-N 0 1 341.415 3.507 40 5 EHBBMN COc1ccc(-c2n[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 ZINC000040169662 213277907 /nfs/dbraw/zinc/27/79/07/213277907.db2.gz CYEHEXJFPUXKSS-UHFFFAOYSA-N 0 1 330.731 3.709 40 5 EHBBMN COc1ccc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)cc1 ZINC000040169662 213277910 /nfs/dbraw/zinc/27/79/10/213277910.db2.gz CYEHEXJFPUXKSS-UHFFFAOYSA-N 0 1 330.731 3.709 40 5 EHBBMN Cc1cc(-c2n[nH]c(-c3ccc(Br)o3)n2)ccc1[N+](=O)[O-] ZINC000040169749 213278182 /nfs/dbraw/zinc/27/81/82/213278182.db2.gz GSLIIBJSNBPMDV-UHFFFAOYSA-N 0 1 349.144 3.711 40 5 EHBBMN CCSc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000020459559 212133957 /nfs/dbraw/zinc/13/39/57/212133957.db2.gz GOKYDNAXDDJOQE-UHFFFAOYSA-N 0 1 338.410 3.508 40 5 EHBBMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc3ccccc32)ccc1F ZINC000226863028 242117872 /nfs/dbraw/zinc/11/78/72/242117872.db2.gz FYHHCVJIDRIBKM-UHFFFAOYSA-N 0 1 346.339 3.688 40 5 EHBBMN O=[N+]([O-])c1cccc(-c2nnc(CCNc3ccc(Cl)cc3)[nH]2)c1 ZINC000062719068 564019020 /nfs/dbraw/zinc/01/90/20/564019020.db2.gz OLQUONRALGMJTE-UHFFFAOYSA-N 0 1 343.774 3.688 40 5 EHBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1 ZINC000005249568 564001420 /nfs/dbraw/zinc/00/14/20/564001420.db2.gz RPNIULKJBOOOSP-UHFFFAOYSA-N 0 1 328.349 3.549 40 5 EHBBMN O=[N+]([O-])c1ccc(OCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1 ZINC000062719643 564019004 /nfs/dbraw/zinc/01/90/04/564019004.db2.gz CAAQOOOYRPHHEE-UHFFFAOYSA-N 0 1 330.731 3.612 40 5 EHBBMN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)n[nH]1 ZINC000408583970 563993488 /nfs/dbraw/zinc/99/34/88/563993488.db2.gz YZONVOUDYJGYHP-UHFFFAOYSA-N 0 1 340.364 3.734 40 5 EHBBMN Cc1[nH]c(=O)c(Br)c(-c2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000096511240 564148844 /nfs/dbraw/zinc/14/88/44/564148844.db2.gz FOKFFKRLAZUHGV-UHFFFAOYSA-N 0 1 343.564 3.674 40 5 EHBBMN O=[N+]([O-])c1cccc(-c2nnc(CCNc3cccc(Cl)c3)[nH]2)c1 ZINC000062719097 564018997 /nfs/dbraw/zinc/01/89/97/564018997.db2.gz RMOJUWMQSFOTCV-UHFFFAOYSA-N 0 1 343.774 3.688 40 5 EHBBMN COc1cccc(-c2n[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)c1 ZINC000040169660 213278307 /nfs/dbraw/zinc/27/83/07/213278307.db2.gz BIYKBSZXBYRCMG-UHFFFAOYSA-N 0 1 330.731 3.709 40 5 EHBBMN COc1cccc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)c1 ZINC000040169660 213278311 /nfs/dbraw/zinc/27/83/11/213278311.db2.gz BIYKBSZXBYRCMG-UHFFFAOYSA-N 0 1 330.731 3.709 40 5 EHBBMN Cc1ccccc1-c1n[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000020195614 212109230 /nfs/dbraw/zinc/10/92/30/212109230.db2.gz QSZMGFGHKUBLGF-UHFFFAOYSA-N 0 1 326.381 3.981 40 5 EHBBMN Cc1cccc(-c2n[nH]c(SCc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000019927533 212084957 /nfs/dbraw/zinc/08/49/57/212084957.db2.gz QFJBYKUOUJBPKO-UHFFFAOYSA-N 0 1 326.381 3.981 40 5 EHBBMN Cc1ccccc1Cc1n[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000226299755 1120291847 /nfs/dbraw/zinc/29/18/47/1120291847.db2.gz RTWPBJAIAHLKMF-UHFFFAOYSA-N 0 1 340.408 3.904 40 5 EHBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000005598823 564006136 /nfs/dbraw/zinc/00/61/36/564006136.db2.gz LTKBULPBAXZKTK-UHFFFAOYSA-N 0 1 342.376 3.857 40 5 EHBBMN CCc1ccc(NCCc2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000062719417 564019012 /nfs/dbraw/zinc/01/90/12/564019012.db2.gz UIUDTMGLGFTKSJ-UHFFFAOYSA-N 0 1 337.383 3.597 40 5 EHBBMN CCSc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000044840531 564027295 /nfs/dbraw/zinc/02/72/95/564027295.db2.gz JATNLHLACACFSM-UHFFFAOYSA-N 0 1 338.410 3.508 40 5 EHBBMN CCc1cccc(CC)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000581898 257869581 /nfs/dbraw/zinc/86/95/81/257869581.db2.gz SKOMFZISXMPRDH-UHFFFAOYSA-N 0 1 334.397 3.520 40 5 EHBBMN Cc1cc(N(CCO)CCO)c2ccc3cc4ccccc4cc3c2n1 ZINC000001568978 563392824 /nfs/dbraw/zinc/39/28/24/563392824.db2.gz PQUYPGCEQMFPQC-UHFFFAOYSA-N 0 1 346.430 3.641 40 5 EHBBMN Cc1cc(C)cc(NCCc2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)c1 ZINC000062719035 564019023 /nfs/dbraw/zinc/01/90/23/564019023.db2.gz LBEUSAVJSSQFEM-UHFFFAOYSA-N 0 1 337.383 3.651 40 5 EHBBMN COc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 ZINC000408557552 563476021 /nfs/dbraw/zinc/47/60/21/563476021.db2.gz OQHPCOHRBLQQRI-UHFFFAOYSA-N 0 1 346.324 3.539 40 5 EHBBMN Cc1cc(C)cc(NCCc2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)c1 ZINC000062719032 564018976 /nfs/dbraw/zinc/01/89/76/564018976.db2.gz IZVRISLYVLJUEL-UHFFFAOYSA-N 0 1 337.383 3.651 40 5 EHBBMN O=[N+]([O-])c1ccc(-c2nnc(CCNc3ccc(Cl)cc3)[nH]2)cc1 ZINC000062719069 564018988 /nfs/dbraw/zinc/01/89/88/564018988.db2.gz PYKHLINLIMENJL-UHFFFAOYSA-N 0 1 343.774 3.688 40 5 EHBBMN Nc1ccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c([N+](=O)[O-])c1 ZINC000001736291 564084380 /nfs/dbraw/zinc/08/43/80/564084380.db2.gz HTLGTFHGXSSHCJ-UHFFFAOYSA-N 0 1 349.350 3.568 40 5 EHBBMN Cc1ccc(Cc2n[nH]c(SCc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000226299765 1120292170 /nfs/dbraw/zinc/29/21/70/1120292170.db2.gz TUVVGYZQZLZWCK-UHFFFAOYSA-N 0 1 340.408 3.904 40 5 EHBBMN