smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]c(Nc2ccc(C3CCCCC3)cc2)c1[N+](=O)[O-] ZINC000004854647 181163953 /nfs/dbraw/zinc/16/39/53/181163953.db2.gz ZEJSSVFKGGIQIC-UHFFFAOYSA-N 0 1 300.362 4.418 50 5 DIBAMN COc1cc(/C=C\c2ccc3ccccc3n2)cc([N+](=O)[O-])c1O ZINC000096766150 185386606 /nfs/dbraw/zinc/38/66/06/185386606.db2.gz PDHPTOMLFIWZAH-VURMDHGXSA-N 0 1 322.320 4.028 50 5 DIBAMN COc1ccc(CN2CCC[C@H]2c2cccs2)cc1[N+](=O)[O-] ZINC000051230666 563669447 /nfs/dbraw/zinc/66/94/47/563669447.db2.gz PGEUHPPVDCQUAA-ZDUSSCGKSA-N 0 1 318.398 4.002 50 5 DIBAMN Cc1n[nH]c(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-] ZINC000005322311 181229052 /nfs/dbraw/zinc/22/90/52/181229052.db2.gz NVIQQLDREIVRIL-UHFFFAOYSA-N 0 1 310.313 4.162 50 5 DIBAMN O=[N+]([O-])c1ccc(Cl)c(CN[C@H]2CCc3ccccc32)c1 ZINC000035368193 563866878 /nfs/dbraw/zinc/86/68/78/563866878.db2.gz ZOVPEFIUISQDNR-INIZCTEOSA-N 0 1 302.761 4.025 50 5 DIBAMN c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34 ZINC000019633666 563416085 /nfs/dbraw/zinc/41/60/85/563416085.db2.gz LWHZXTWETGZAPA-UHFFFAOYSA-N 0 1 301.389 4.416 50 5 DIBAMN Cc1ccc(Cn2c(=O)c3cc4ccccc4cc3[nH]c2=S)o1 ZINC000000425063 563612155 /nfs/dbraw/zinc/61/21/55/563612155.db2.gz JLBCPCCOEFRMMD-UHFFFAOYSA-N 0 1 322.389 4.162 50 5 DIBAMN Cc1ccc(NC(=O)c2cc3ccccc3cc2O)c([N+](=O)[O-])c1 ZINC000003997408 181060792 /nfs/dbraw/zinc/06/07/92/181060792.db2.gz YICJTPCVCUXGLG-UHFFFAOYSA-N 0 1 322.320 4.014 50 5 DIBAMN O=[N+]([O-])c1ccccc1/C=C/CN1CCCC[C@@H]1c1cccnc1 ZINC000022023225 563449049 /nfs/dbraw/zinc/44/90/49/563449049.db2.gz DQBRAIRMJKBHFQ-AHKGRUIUSA-N 0 1 323.396 4.230 50 5 DIBAMN O=[N+]([O-])c1ccc(O)c(/C=C/c2ccccc2OC(F)F)c1 ZINC000067321439 184459963 /nfs/dbraw/zinc/45/99/63/184459963.db2.gz QOYJUNLHTOAAMY-AATRIKPKSA-N 0 1 307.252 4.072 50 5 DIBAMN O=[N+]([O-])c1ccc(O)c(CSc2nc3ccccc3s2)c1 ZINC000035406194 563866841 /nfs/dbraw/zinc/86/68/41/563866841.db2.gz CGEPAPDYIGBMGO-UHFFFAOYSA-N 0 1 318.379 4.202 50 5 DIBAMN O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1 ZINC000061707506 184184405 /nfs/dbraw/zinc/18/44/05/184184405.db2.gz VLXKKLBPHRIIRN-UHFFFAOYSA-N 0 1 312.344 4.023 50 5 DIBAMN O=[N+]([O-])c1ccc(Cl)c(CN[C@@H]2CCc3ccccc32)c1 ZINC000035368194 563866846 /nfs/dbraw/zinc/86/68/46/563866846.db2.gz ZOVPEFIUISQDNR-MRXNPFEDSA-N 0 1 302.761 4.025 50 5 DIBAMN Cc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])ccc2O)o1 ZINC000019805292 257268812 /nfs/dbraw/zinc/26/88/12/257268812.db2.gz MXESLGBKFVOPGQ-UHFFFAOYSA-N 0 1 313.309 4.283 50 5 DIBAMN O=[N+]([O-])c1ccccc1/C=C/CN1CCCC[C@H]1c1cccnc1 ZINC000022023226 563449019 /nfs/dbraw/zinc/44/90/19/563449019.db2.gz DQBRAIRMJKBHFQ-YOCVDRLZSA-N 0 1 323.396 4.230 50 5 DIBAMN O=[N+]([O-])c1ccccc1C[N@@H+](C1CC1)[C@H]1CCc2ccccc21 ZINC000084581878 563828160 /nfs/dbraw/zinc/82/81/60/563828160.db2.gz PBQGIRSSGVUTKI-IBGZPJMESA-N 0 1 308.381 4.247 50 5 DIBAMN O=[N+]([O-])c1ccccc1CN(C1CC1)[C@H]1CCc2ccccc21 ZINC000084581878 563828162 /nfs/dbraw/zinc/82/81/62/563828162.db2.gz PBQGIRSSGVUTKI-IBGZPJMESA-N 0 1 308.381 4.247 50 5 DIBAMN O=[N+]([O-])c1ccccc1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000055291928 563928327 /nfs/dbraw/zinc/92/83/27/563928327.db2.gz DOQWAEMRIKJVQB-UHFFFAOYSA-N 0 1 312.344 4.023 50 5 DIBAMN O=[N+]([O-])c1ccccc1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000055291928 563928328 /nfs/dbraw/zinc/92/83/28/563928328.db2.gz DOQWAEMRIKJVQB-UHFFFAOYSA-N 0 1 312.344 4.023 50 5 DIBAMN O=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)[nH]n1 ZINC000013126650 563929257 /nfs/dbraw/zinc/92/92/57/563929257.db2.gz YBUYLNJZNUDBCW-UHFFFAOYSA-N 0 1 315.716 4.011 50 5 DIBAMN O=C(c1cnc2ccc3ccccc3c2c1)c1cc(F)ccc1O ZINC000005824982 181287226 /nfs/dbraw/zinc/28/72/26/181287226.db2.gz CFDILRYAZRGZSN-UHFFFAOYSA-N 0 1 317.319 4.464 50 5 DIBAMN O=[N+]([O-])c1ccc(Cl)cc1C[N@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000229912620 563370699 /nfs/dbraw/zinc/37/06/99/563370699.db2.gz SOUCLYRTNZEQAC-SWLSCSKDSA-N 0 1 308.809 4.403 50 5 DIBAMN O=[N+]([O-])c1cccc(CN(Cc2ccco2)C2CCCC2)c1 ZINC000052077160 1042465716 /nfs/dbraw/zinc/46/57/16/1042465716.db2.gz ZQEQQDPIXYQLNP-UHFFFAOYSA-N 0 1 300.358 4.133 50 5 DIBAMN O=[N+]([O-])c1cccc(CSc2nc3ccc(Cl)cc3[nH]2)c1 ZINC000005264963 181223465 /nfs/dbraw/zinc/22/34/65/181223465.db2.gz FSHVFQLQEXHBMA-UHFFFAOYSA-N 0 1 319.773 4.417 50 5 DIBAMN O=[N+]([O-])c1ccccc1C[N@@H+](C1CC1)[C@@H]1CCc2ccccc21 ZINC000084581879 563828136 /nfs/dbraw/zinc/82/81/36/563828136.db2.gz PBQGIRSSGVUTKI-LJQANCHMSA-N 0 1 308.381 4.247 50 5 DIBAMN O=[N+]([O-])c1ccccc1CN(C1CC1)[C@@H]1CCc2ccccc21 ZINC000084581879 563828137 /nfs/dbraw/zinc/82/81/37/563828137.db2.gz PBQGIRSSGVUTKI-LJQANCHMSA-N 0 1 308.381 4.247 50 5 DIBAMN COc1cc(/C=C/c2ccc3ccccc3n2)cc([N+](=O)[O-])c1O ZINC000034872061 1043741417 /nfs/dbraw/zinc/74/14/17/1043741417.db2.gz PDHPTOMLFIWZAH-SOFGYWHQSA-N 0 1 322.320 4.028 50 5 DIBAMN C[N@@H+](Cc1ccc([O-])c([N+](=O)[O-])c1)Cc1cccc2ccccc21 ZINC000023280946 182355717 /nfs/dbraw/zinc/35/57/17/182355717.db2.gz JXNHYLZGWPYKGL-UHFFFAOYSA-N 0 1 322.364 4.086 50 5 DIBAMN O=[N+]([O-])c1ccc(Cl)cc1C[N@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000229912627 563370917 /nfs/dbraw/zinc/37/09/17/563370917.db2.gz SOUCLYRTNZEQAC-IUODEOHRSA-N 0 1 308.809 4.403 50 5 DIBAMN COc1ccc(CN2CCC[C@@H]2c2cccs2)cc1[N+](=O)[O-] ZINC000051230664 563669495 /nfs/dbraw/zinc/66/94/95/563669495.db2.gz PGEUHPPVDCQUAA-CYBMUJFWSA-N 0 1 318.398 4.002 50 5 DIBAMN