smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(CNCc2ccncc2)cc1 ZINC000057362374 398320509 /nfs/dbraw/zinc/32/05/09/398320509.db2.gz CFDKNXFFLISOFD-UHFFFAOYSA-N 0 1 243.266 2.280 40 5 BEBBMN O=[N+]([O-])c1ccc(O)cc1OC(F)(F)F ZINC000199787722 259337165 /nfs/dbraw/zinc/33/71/65/259337165.db2.gz FHIQKXYVUPGRLL-UHFFFAOYSA-N 0 1 223.106 2.199 40 5 BEBBMN O=[N+]([O-])c1ccc2[nH]c(=S)[nH]c(=S)c2c1 ZINC000003589302 342734697 /nfs/dbraw/zinc/73/46/97/342734697.db2.gz NKDACMNNKDCSOT-UHFFFAOYSA-N 0 1 239.281 2.489 40 5 BEBBMN O=[N+]([O-])c1cccc(CNCc2cccnc2)c1 ZINC000057362378 398320499 /nfs/dbraw/zinc/32/04/99/398320499.db2.gz IOVMMBGWSSDLPC-UHFFFAOYSA-N 0 1 243.266 2.280 40 5 BEBBMN Cc1cc(-c2cc(=O)o[nH]2)ccc1[N+](=O)[O-] ZINC000071976661 384888870 /nfs/dbraw/zinc/88/88/70/384888870.db2.gz DPIFDYOBSOGXST-UHFFFAOYSA-N 0 1 220.184 2.264 40 5 BEBBMN Cc1nnc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]1 ZINC000095532228 385029332 /nfs/dbraw/zinc/02/93/32/385029332.db2.gz FTXMHMSBXJHWSB-UHFFFAOYSA-N 0 1 238.634 2.342 40 5 BEBBMN O=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]ncc21 ZINC000089196486 387260223 /nfs/dbraw/zinc/26/02/23/387260223.db2.gz UHMQLMVVZOTFDR-UHFFFAOYSA-N 0 1 231.133 2.490 40 5 BEBBMN CCN1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1 ZINC000045886037 132298904 /nfs/dbraw/zinc/29/89/04/132298904.db2.gz IDEAXJNDVQLKFG-UHFFFAOYSA-N 0 1 249.314 2.045 40 5 BEBBMN O=[N+]([O-])c1ccc2c(c1)CCN(C1CC1)C2 ZINC000218744407 386550805 /nfs/dbraw/zinc/55/08/05/386550805.db2.gz MBQBLWKIMZXSKX-UHFFFAOYSA-N 0 1 218.256 2.115 40 5 BEBBMN O=[N+]([O-])c1ccc(-c2nnc(C3CC3)[nH]2)cc1 ZINC000054363734 387540496 /nfs/dbraw/zinc/54/04/96/387540496.db2.gz WKTOJWZUAZLSKS-UHFFFAOYSA-N 0 1 230.227 2.257 40 5 BEBBMN Cc1n[nH]c(Nc2ccc(O)cc2)c1[N+](=O)[O-] ZINC000013151580 388729395 /nfs/dbraw/zinc/72/93/95/388729395.db2.gz IYSPKIUHANEXPL-UHFFFAOYSA-N 0 1 234.215 2.076 40 5 BEBBMN CCC(C)(C)c1cc(NN)c(O)c([N+](=O)[O-])c1 ZINC000199788000 168305012 /nfs/dbraw/zinc/30/50/12/168305012.db2.gz MJCFHYANQHJCEO-UHFFFAOYSA-N 0 1 239.275 2.274 40 5 BEBBMN N=C(N)c1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000199559360 181194343 /nfs/dbraw/zinc/19/43/43/181194343.db2.gz LMRITSDVGKXMFR-UHFFFAOYSA-N 0 1 234.042 2.186 40 5 BEBBMN O=[N+]([O-])c1ccc2n[nH]c(C(F)F)c2c1 ZINC000575629346 387827474 /nfs/dbraw/zinc/82/74/74/387827474.db2.gz RHQJVHKIUVUJEL-UHFFFAOYSA-N 0 1 213.143 2.409 40 5 BEBBMN O=[N+]([O-])c1cccc(CNCc2ccncc2)c1 ZINC000057362391 398320351 /nfs/dbraw/zinc/32/03/51/398320351.db2.gz NITHLDVHAZLQDN-UHFFFAOYSA-N 0 1 243.266 2.280 40 5 BEBBMN Cc1oc(-c2ccc([N+](=O)[O-])cc2)nc1CN ZINC000039320615 359531457 /nfs/dbraw/zinc/53/14/57/359531457.db2.gz LOLFDGMTIZERSV-UHFFFAOYSA-N 0 1 233.227 2.017 40 5 BEBBMN CCN1CCN(c2ccc([N+](=O)[O-])cc2C)CC1 ZINC000045886017 535748713 /nfs/dbraw/zinc/74/87/13/535748713.db2.gz QQOLZRGYTOPHJV-UHFFFAOYSA-N 0 1 249.314 2.045 40 5 BEBBMN O=[N+]([O-])c1cccc(-c2nnc(C3CC3)[nH]2)c1 ZINC000054363733 387542220 /nfs/dbraw/zinc/54/22/20/387542220.db2.gz CWMTXZBSKHDKOR-UHFFFAOYSA-N 0 1 230.227 2.257 40 5 BEBBMN O=[N+]([O-])c1cc(OCC(F)(F)F)ccc1O ZINC000169800297 387869569 /nfs/dbraw/zinc/86/95/69/387869569.db2.gz RRAPGVOELKFLIK-UHFFFAOYSA-N 0 1 237.133 2.242 40 5 BEBBMN O=c1cc(O)c2c(ccc3ccccc32)[nH]1 ZINC000008615448 346678860 /nfs/dbraw/zinc/67/88/60/346678860.db2.gz MIYNYVVTPYZTTA-UHFFFAOYSA-N 0 1 211.220 2.387 40 5 BEBBMN CCCC(=O)Nc1c(O)cccc1[N+](=O)[O-] ZINC000223620310 387004124 /nfs/dbraw/zinc/00/41/24/387004124.db2.gz UNRCOYCKBKXIHZ-UHFFFAOYSA-N 0 1 224.216 2.039 40 5 BEBBMN Cc1nc(Sc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000070462263 388729685 /nfs/dbraw/zinc/72/96/85/388729685.db2.gz XEJGKHWCTLEZCS-UHFFFAOYSA-N 0 1 236.256 2.173 40 5 BEBBMN Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2)n1 ZINC000070462263 388729689 /nfs/dbraw/zinc/72/96/89/388729689.db2.gz XEJGKHWCTLEZCS-UHFFFAOYSA-N 0 1 236.256 2.173 40 5 BEBBMN N=C(N)c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000199551575 526819712 /nfs/dbraw/zinc/81/97/12/526819712.db2.gz LSNWPFHPHFOWMH-UHFFFAOYSA-N 0 1 234.042 2.186 40 5 BEBBMN COc1ccc([N+](=O)[O-])cc1CN(C)C(C)C ZINC000001555706 175200841 /nfs/dbraw/zinc/20/08/41/175200841.db2.gz LKNICEWFRVOXCZ-UHFFFAOYSA-N 0 1 238.287 2.444 40 5 BEBBMN O=c1cc(O)c2ccc3ccccc3c2[nH]1 ZINC000003944809 352461029 /nfs/dbraw/zinc/46/10/29/352461029.db2.gz FFMGXYBMJBXONZ-UHFFFAOYSA-N 0 1 211.220 2.387 40 5 BEBBMN O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccco1 ZINC000008189957 182362341 /nfs/dbraw/zinc/36/23/41/182362341.db2.gz MYOSFIBBOOJHQT-UHFFFAOYSA-N 0 1 248.194 2.146 40 5 BEBBMN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1CO ZINC000216778157 388359286 /nfs/dbraw/zinc/35/92/86/388359286.db2.gz MGSJIBOZLIFOOA-UHFFFAOYSA-N 0 1 231.635 2.063 40 5 BEBBMN O=[N+]([O-])c1ccc(CNCc2cccnc2)cc1 ZINC000057362376 398320470 /nfs/dbraw/zinc/32/04/70/398320470.db2.gz WMDDJXADTDUZJA-UHFFFAOYSA-N 0 1 243.266 2.280 40 5 BEBBMN CC(=O)c1cnc2c(cccc2[N+](=O)[O-])c1O ZINC000079106844 538109705 /nfs/dbraw/zinc/10/97/05/538109705.db2.gz FOAJXXQLVZVJHN-UHFFFAOYSA-N 0 1 232.195 2.051 40 5 BEBBMN COc1cc(Br)c(O)cc1[N+](=O)[O-] ZINC000097447148 384208098 /nfs/dbraw/zinc/20/80/98/384208098.db2.gz FDPQBZXVKGFXGS-UHFFFAOYSA-N 0 1 248.032 2.072 40 5 BEBBMN Cc1n[nH]c(Sc2ccccc2[N+](=O)[O-])n1 ZINC000070462233 388729403 /nfs/dbraw/zinc/72/94/03/388729403.db2.gz BBBOELRMHPBEDF-UHFFFAOYSA-N 0 1 236.256 2.173 40 5 BEBBMN Cc1nc(Sc2ccccc2[N+](=O)[O-])n[nH]1 ZINC000070462233 388729407 /nfs/dbraw/zinc/72/94/07/388729407.db2.gz BBBOELRMHPBEDF-UHFFFAOYSA-N 0 1 236.256 2.173 40 5 BEBBMN