smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2ccccc2c2c(NC(=O)CN3CCCCC3)c3ccccc3n21 ZINC000001876143 204021615 /nfs/dbraw/zinc/02/16/15/204021615.db2.gz OSVSDVDTNCVUPF-UHFFFAOYSA-N 0 1 372.472 4.374 40 5 FIBBMN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c2ccccc2cc2ccccc21 ZINC000005247328 204199468 /nfs/dbraw/zinc/19/94/68/204199468.db2.gz LFXWUOHCVXGABP-FQEVSTJZSA-N 0 1 360.413 4.184 40 5 FIBBMN CCOc1ccc(-c2cnc(NCc3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000000819167 206133830 /nfs/dbraw/zinc/13/38/30/206133830.db2.gz CXJPQCMWMUGXTE-UHFFFAOYSA-N 0 1 352.394 4.006 40 5 FIBBMN O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000019927374 527051486 /nfs/dbraw/zinc/05/14/86/527051486.db2.gz NLNGPESRBJBMDG-UHFFFAOYSA-N 0 1 374.809 4.008 40 5 FIBBMN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000005598903 570679720 /nfs/dbraw/zinc/67/97/20/570679720.db2.gz UXNBJDCAFUKQLA-UHFFFAOYSA-N 0 1 354.387 4.063 40 5 FIBBMN CC(C)(C)c1ccc(-c2nc(COc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 ZINC000064873717 205308347 /nfs/dbraw/zinc/30/83/47/205308347.db2.gz HIPCXZIONIVPRH-UHFFFAOYSA-N 0 1 352.394 4.256 40 5 FIBBMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000033792556 263397106 /nfs/dbraw/zinc/39/71/06/263397106.db2.gz SJEQQGIOVURGCG-UHFFFAOYSA-N 0 1 374.809 4.008 40 5 FIBBMN CNc1ccc2c(c1)oc1c/c(=[NH+]/C)ccc-1c2-c1ccccc1C(=O)[O-] ZINC000019594756 570895756 /nfs/dbraw/zinc/89/57/56/570895756.db2.gz QCRIAIGCQBOVLG-ZVHZXABRSA-N 0 1 358.397 4.475 40 5 FIBBMN O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccccc1[N+](=O)[O-] ZINC000006025701 204234645 /nfs/dbraw/zinc/23/46/45/204234645.db2.gz RITUTYVKIQNRKS-UHFFFAOYSA-N 0 1 358.357 4.390 40 5 FIBBMN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408580756 570568395 /nfs/dbraw/zinc/56/83/95/570568395.db2.gz DTESHEAOCZXPJI-UHFFFAOYSA-N 0 1 374.809 4.387 40 5 FIBBMN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000104224514 570858471 /nfs/dbraw/zinc/85/84/71/570858471.db2.gz SFESDZXJAVBGKF-UHFFFAOYSA-N 0 1 373.108 4.462 40 5 FIBBMN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c2ccccc2cc2ccccc21 ZINC000005247337 207089799 /nfs/dbraw/zinc/08/97/99/207089799.db2.gz LFXWUOHCVXGABP-HXUWFJFHSA-N 0 1 360.413 4.184 40 5 FIBBMN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2-c2ccccc2)cc1 ZINC000005486071 207102052 /nfs/dbraw/zinc/10/20/52/207102052.db2.gz HGCXDANGMCAFHL-UHFFFAOYSA-N 0 1 368.414 4.371 40 5 FIBBMN O=C1c2ccc([N+](=O)[O-])c3cccc(c23)C([O-])=C1c1ccc2ccccc2n1 ZINC000101463336 209226220 /nfs/dbraw/zinc/22/62/20/209226220.db2.gz WTAFWRUEGFTZDX-FQEVSTJZSA-N 0 1 368.348 4.459 40 5 FIBBMN O=C1c2ccc([N+](=O)[O-])c3cccc(c23)C([O-])=C1c1ccc2ccccc2n1 ZINC000101463333 222275597 /nfs/dbraw/zinc/27/55/97/222275597.db2.gz WTAFWRUEGFTZDX-HXUWFJFHSA-N 0 1 368.348 4.459 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000038853865 571051408 /nfs/dbraw/zinc/05/14/08/571051408.db2.gz QGRJIPUHLXUITJ-HNNXBMFYSA-N 0 1 373.840 4.099 40 5 FIBBMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000223439593 571121846 /nfs/dbraw/zinc/12/18/46/571121846.db2.gz GMJZNCFWMRXPDI-UHFFFAOYSA-N 0 1 372.855 4.079 40 5 FIBBMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 ZINC000007342075 570586419 /nfs/dbraw/zinc/58/64/19/570586419.db2.gz ZAYAJRQOWFXGRZ-UHFFFAOYSA-N 0 1 374.809 4.008 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000038853879 571051521 /nfs/dbraw/zinc/05/15/21/571051521.db2.gz KTVRVSGAOZHGJH-HNNXBMFYSA-N 0 1 373.840 4.099 40 5 FIBBMN O=[N+]([O-])c1ccc(NCCNCc2c(F)cccc2Cl)c(Cl)c1 ZINC000016383712 571176783 /nfs/dbraw/zinc/17/67/83/571176783.db2.gz KZMFIYSBVAWESS-UHFFFAOYSA-N 0 1 358.200 4.242 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000038853876 571051387 /nfs/dbraw/zinc/05/13/87/571051387.db2.gz KTVRVSGAOZHGJH-OAHLLOKOSA-N 0 1 373.840 4.099 40 5 FIBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000014400586 571059688 /nfs/dbraw/zinc/05/96/88/571059688.db2.gz KZLAWDMKZXDBTM-UHFFFAOYSA-N 0 1 361.206 4.011 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063218 571302508 /nfs/dbraw/zinc/30/25/08/571302508.db2.gz SSBYMNJCYKOIOE-UHFFFAOYSA-N 0 1 373.840 4.099 40 5 FIBBMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 ZINC000223985742 571166400 /nfs/dbraw/zinc/16/64/00/571166400.db2.gz ZGIMDZSULQKSER-UHFFFAOYSA-N 0 1 368.370 4.295 40 5 FIBBMN O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)c1ccc([N+](=O)[O-])cc1 ZINC000019927371 527050925 /nfs/dbraw/zinc/05/09/25/527050925.db2.gz STCPMLDFISPCNH-UHFFFAOYSA-N 0 1 374.809 4.008 40 5 FIBBMN O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccc(Br)o3)n2)ccc1Cl ZINC000040169677 571089430 /nfs/dbraw/zinc/08/94/30/571089430.db2.gz DAGLTAKYVCOELV-UHFFFAOYSA-N 0 1 369.562 4.056 40 5 FIBBMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000223439678 571121808 /nfs/dbraw/zinc/12/18/08/571121808.db2.gz HNOJYLHSADYCAB-UHFFFAOYSA-N 0 1 372.855 4.079 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039772741 571065625 /nfs/dbraw/zinc/06/56/25/571065625.db2.gz COCRQRBXGBXIAL-UHFFFAOYSA-N 0 1 373.840 4.099 40 5 FIBBMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000223440469 571123482 /nfs/dbraw/zinc/12/34/82/571123482.db2.gz RJSWQHFYAYQXLE-UHFFFAOYSA-N 0 1 372.855 4.079 40 5 FIBBMN CSc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000000819094 219325462 /nfs/dbraw/zinc/32/54/62/219325462.db2.gz DHWPUXPBPRVLEA-UHFFFAOYSA-N 0 1 354.435 4.329 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(Cc2ccccc2Cl)C1 ZINC000038853868 571051574 /nfs/dbraw/zinc/05/15/74/571051574.db2.gz QGRJIPUHLXUITJ-OAHLLOKOSA-N 0 1 373.840 4.099 40 5 FIBBMN COc1cc(NC(=O)c2cc3ccccc3cc2O)c(Cl)cc1[N+](=O)[O-] ZINC000005320472 219671132 /nfs/dbraw/zinc/67/11/32/219671132.db2.gz TXRSGXWNVZIUNU-UHFFFAOYSA-N 0 1 372.764 4.368 40 5 FIBBMN O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039749550 263399328 /nfs/dbraw/zinc/39/93/28/263399328.db2.gz FBGRGHBDQDUBRH-UHFFFAOYSA-N 0 1 373.840 4.099 40 5 FIBBMN