smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1c([O-])ccc(OC(F)F)c1[N+](=O)[O-] ZINC000575657035 387043685 /nfs/dbraw/zinc/04/36/85/387043685.db2.gz INPHMXSHFMXWSY-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM CCOc1cc([N+](=O)[O-])cc([O-])c1CC ZINC000575695330 387395582 /nfs/dbraw/zinc/39/55/82/387395582.db2.gz HTGUCSHZZATVIJ-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM CC(C)CNc1ccc([O-])cc1[N+](=O)[O-] ZINC000037162523 167017085 /nfs/dbraw/zinc/01/70/85/167017085.db2.gz DJQVAERCCXLNFV-UHFFFAOYSA-N -1 3 210.233 2.368 10 5 BEBEHM Cc1cc(OC(F)F)c([N+](=O)[O-])cc1[O-] ZINC000575668995 387324803 /nfs/dbraw/zinc/32/48/03/387324803.db2.gz WRBQSDNEGHHNLL-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM COc1c([O-])cc([N+](=O)[O-])cc1C(F)F ZINC000575668169 387325240 /nfs/dbraw/zinc/32/52/40/387325240.db2.gz LBQCZNUZDUWVEK-UHFFFAOYSA-N -1 3 219.143 2.247 10 5 BEBEHM CCOc1c([O-])c(CC)ccc1[N+](=O)[O-] ZINC000575696373 387397116 /nfs/dbraw/zinc/39/71/16/387397116.db2.gz MPVIUXXVXCAXFA-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM Cc1ccc([O-])c(OC(F)F)c1[N+](=O)[O-] ZINC000575668152 387324651 /nfs/dbraw/zinc/32/46/51/387324651.db2.gz RJORDJNVOLFIMR-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM CCOc1cc([O-])c(CC)c([N+](=O)[O-])c1 ZINC000575695558 387396210 /nfs/dbraw/zinc/39/62/10/387396210.db2.gz KPJTUAFOFSYTNA-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM Cc1c([O-])ccc(Br)c1[N+](=O)[O-] ZINC000306713735 350875181 /nfs/dbraw/zinc/87/51/81/350875181.db2.gz DBUAHWVYMXDBDZ-UHFFFAOYSA-N -1 3 232.033 2.371 10 5 BEBEHM O=[N+]([O-])c1c(Br)[n-]ccc1=S ZINC000306820799 351129113 /nfs/dbraw/zinc/12/91/13/351129113.db2.gz JMRPJRAVRDWRJT-UHFFFAOYSA-N -1 3 235.062 2.041 10 5 BEBEHM CCc1ccc([N+](=O)[O-])c(OC(F)F)c1[O-] ZINC000575659490 384406958 /nfs/dbraw/zinc/40/69/58/384406958.db2.gz HGSRCEJXWHOQJN-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CCOc1cc(OC(F)F)c([O-])cc1[N+](=O)[O-] ZINC000575657039 387044121 /nfs/dbraw/zinc/04/41/21/387044121.db2.gz INTKEKJNWDPAJS-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM O=[N+]([O-])c1ccccc1-c1nc(Cl)n[n-]1 ZINC000217352601 643693805 /nfs/dbraw/zinc/69/38/05/643693805.db2.gz ADQDCXUEZFUNJM-UHFFFAOYSA-N -1 3 224.607 2.033 10 5 BEBEHM O=[N+]([O-])c1ccccc1C([O-])=Cc1ccccn1 ZINC000034940339 182046141 /nfs/dbraw/zinc/04/61/41/182046141.db2.gz SWGOBYNCPSNWIB-UHFFFAOYSA-N -1 3 242.234 2.415 10 5 BEBEHM CCc1cc([O-])c(OC(F)F)c([N+](=O)[O-])c1 ZINC000575658584 387047742 /nfs/dbraw/zinc/04/77/42/387047742.db2.gz CKBYDWFQDALLEO-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CCc1c([O-])cc([N+](=O)[O-])cc1OC(F)F ZINC000575660013 387053192 /nfs/dbraw/zinc/05/31/92/387053192.db2.gz KLSASQYJKVXRAL-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM O=c1c2ccccc2[nH]c2cccc([O-])c21 ZINC000014442539 398329808 /nfs/dbraw/zinc/32/98/08/398329808.db2.gz YZTFXTYKRHQLIU-UHFFFAOYSA-N -1 3 211.220 2.387 10 5 BEBEHM O=[N+]([O-])c1cccc([O-])c1OC(F)(F)F ZINC000238724955 345120897 /nfs/dbraw/zinc/12/08/97/345120897.db2.gz XLLFZYWOQNUVAG-UHFFFAOYSA-N -1 3 223.106 2.199 10 5 BEBEHM O=[N+]([O-])c1cc(F)cc2n[n-]c(Cl)c21 ZINC000014983886 350441372 /nfs/dbraw/zinc/44/13/72/350441372.db2.gz RSCGDBIIQOZRKK-UHFFFAOYSA-N -1 3 215.571 2.264 10 5 BEBEHM O=[N+]([O-])c1cc(F)cc2[n-]nc(Cl)c21 ZINC000014983886 350441377 /nfs/dbraw/zinc/44/13/77/350441377.db2.gz RSCGDBIIQOZRKK-UHFFFAOYSA-N -1 3 215.571 2.264 10 5 BEBEHM CCOc1cc([N+](=O)[O-])cc([O-])c1OC(F)F ZINC000575658536 387047563 /nfs/dbraw/zinc/04/75/63/387047563.db2.gz PVQSOCPPTKBKHQ-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM O=c1cc[n-]c2c(Cl)ccc([N+](=O)[O-])c12 ZINC000575434017 387057720 /nfs/dbraw/zinc/05/77/20/387057720.db2.gz CLZHYYPBUZLGCS-UHFFFAOYSA-N -1 3 224.603 2.090 10 5 BEBEHM Nc1ccc2nc3cccc([O-])c3nc2c1 ZINC000013354069 387830670 /nfs/dbraw/zinc/83/06/70/387830670.db2.gz UGHMMOVTJJZYMM-UHFFFAOYSA-N -1 3 211.224 2.071 10 5 BEBEHM CC[C@H](C)c1cc([N+](=O)[O-])cc(N)c1[O-] ZINC000038171356 388401671 /nfs/dbraw/zinc/40/16/71/388401671.db2.gz CIMKCSKJNMVQAL-LURJTMIESA-N -1 3 210.233 2.396 10 5 BEBEHM CCC[C@H]1C[C@H]1Nc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596144474 348450751 /nfs/dbraw/zinc/45/07/51/348450751.db2.gz GKYFYMGEFCRQII-IONNQARKSA-N -1 3 237.259 2.296 10 5 BEBEHM CCC[C@H]1C[C@@H]1Nc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596144473 348451011 /nfs/dbraw/zinc/45/10/11/348451011.db2.gz GKYFYMGEFCRQII-CBAPKCEASA-N -1 3 237.259 2.296 10 5 BEBEHM O=[N+]([O-])c1cc2c(Cl)n[n-]c2c(F)c1 ZINC000096320980 371469682 /nfs/dbraw/zinc/46/96/82/371469682.db2.gz HMZQMXSFTHVBJF-UHFFFAOYSA-N -1 3 215.571 2.264 10 5 BEBEHM O=[N+]([O-])c1cc2c(Cl)[n-]nc2c(F)c1 ZINC000096320980 371469685 /nfs/dbraw/zinc/46/96/85/371469685.db2.gz HMZQMXSFTHVBJF-UHFFFAOYSA-N -1 3 215.571 2.264 10 5 BEBEHM CCOc1c([O-])cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575657602 384390171 /nfs/dbraw/zinc/39/01/71/384390171.db2.gz KPFOCJYDYNDILO-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM CCc1c([O-])c(OC(F)F)ccc1[N+](=O)[O-] ZINC000575660110 387052930 /nfs/dbraw/zinc/05/29/30/387052930.db2.gz MMRSAJRBCDJNHJ-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CSc1nc2c(cccc2[N+](=O)[O-])[n-]1 ZINC000089195072 387256993 /nfs/dbraw/zinc/25/69/93/387256993.db2.gz YCHQTCVWQLYWGN-UHFFFAOYSA-N -1 3 209.230 2.193 10 5 BEBEHM CSc1nc2cccc([N+](=O)[O-])c2[n-]1 ZINC000089195072 387256999 /nfs/dbraw/zinc/25/69/99/387256999.db2.gz YCHQTCVWQLYWGN-UHFFFAOYSA-N -1 3 209.230 2.193 10 5 BEBEHM COc1c([O-])ccc(Br)c1[N+](=O)[O-] ZINC000575692197 387379688 /nfs/dbraw/zinc/37/96/88/387379688.db2.gz VJNAJHVIPAEOJZ-UHFFFAOYSA-N -1 3 248.032 2.072 10 5 BEBEHM Cc1c([O-])c(OC(F)F)ccc1[N+](=O)[O-] ZINC000575667535 387320541 /nfs/dbraw/zinc/32/05/41/387320541.db2.gz OVBKDFIPYVMUDH-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM Cc1c([O-])cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575668965 387325926 /nfs/dbraw/zinc/32/59/26/387325926.db2.gz WDDXRQCTMQRLGB-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM O=[N+]([O-])c1cnc(Sc2ccccc2[O-])nc1 ZINC000050047345 1171761403 /nfs/dbraw/zinc/76/14/03/1171761403.db2.gz MSORAFYEVOHFBE-UHFFFAOYSA-N -1 3 249.251 2.242 10 5 BEBEHM O=C([N-]c1ccccc1[N+](=O)[O-])c1cscn1 ZINC000062661143 346419886 /nfs/dbraw/zinc/41/98/86/346419886.db2.gz VMVDGKJLYOYPHR-UHFFFAOYSA-N -1 3 249.251 2.304 10 5 BEBEHM O=Cc1ccc2nc3ccc(=O)cc-3[n-]c2c1 ZINC000584627301 398080107 /nfs/dbraw/zinc/08/01/07/398080107.db2.gz SCAYUHCAHRFZJO-UHFFFAOYSA-N -1 3 224.219 2.301 10 5 BEBEHM O=c1ccc2nc3cc([N+](=O)[O-])ccc3[n-]c-2c1 ZINC000575434403 398327794 /nfs/dbraw/zinc/32/77/94/398327794.db2.gz VGUBTLBEPLTPIZ-UHFFFAOYSA-N -1 3 241.206 2.397 10 5 BEBEHM O=c1[n-]ccc(N[C@@H]2CCC[C@H]3C[C@H]32)c1[N+](=O)[O-] ZINC000596290890 348488841 /nfs/dbraw/zinc/48/88/41/348488841.db2.gz FZBBQOOCBNHLTF-DJLDLDEBSA-N -1 3 249.270 2.296 10 5 BEBEHM O=[N+]([O-])c1c[n-]c(Br)cc1=S ZINC000306294343 372007697 /nfs/dbraw/zinc/00/76/97/372007697.db2.gz AEASYMAGJXMPJH-UHFFFAOYSA-N -1 3 235.062 2.041 10 5 BEBEHM O=c1[nH]c2ccccc2c2ccc([O-])cc12 ZINC000075620263 182974367 /nfs/dbraw/zinc/97/43/67/182974367.db2.gz CVKWKDYDNQMKTQ-UHFFFAOYSA-N -1 3 211.220 2.387 10 5 BEBEHM COc1cc(C(C)C)c([O-])cc1[N+](=O)[O-] ZINC000116342258 384488558 /nfs/dbraw/zinc/48/85/58/384488558.db2.gz HUUDXEIHFALCFY-UHFFFAOYSA-N -1 3 211.217 2.432 10 5 BEBEHM CCOc1cc(OC(F)F)c([N+](=O)[O-])cc1[O-] ZINC000575657853 387044583 /nfs/dbraw/zinc/04/45/83/387044583.db2.gz MMGWZCLJTYSOMP-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM Cc1cc(OC(F)F)c([O-])cc1[N+](=O)[O-] ZINC000575667524 387321375 /nfs/dbraw/zinc/32/13/75/387321375.db2.gz OKUGVBXQFTZJPZ-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM CCOc1cc(CC)c([O-])cc1[N+](=O)[O-] ZINC000575695507 387396291 /nfs/dbraw/zinc/39/62/91/387396291.db2.gz JNETWECOZYNEKJ-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM CCC[C@@H]1C[C@@H]1Nc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596144471 348450732 /nfs/dbraw/zinc/45/07/32/348450732.db2.gz GKYFYMGEFCRQII-APPZFPTMSA-N -1 3 237.259 2.296 10 5 BEBEHM CCOc1ccc([O-])c(OC(F)F)c1[N+](=O)[O-] ZINC000575657067 387044544 /nfs/dbraw/zinc/04/45/44/387044544.db2.gz IWOYUCOAOVIXFB-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM CCc1cc([N+](=O)[O-])cc([O-])c1OC(F)F ZINC000575657996 387051659 /nfs/dbraw/zinc/05/16/59/387051659.db2.gz DKJQQJAXWZGLBT-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CCc1cc(OC(F)F)c([N+](=O)[O-])cc1[O-] ZINC000575660819 387052831 /nfs/dbraw/zinc/05/28/31/387052831.db2.gz ZMWPCVLJQHKCBB-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM O=[N+]([O-])c1c(F)ccc([O-])c1OC(F)F ZINC000575661133 387063316 /nfs/dbraw/zinc/06/33/16/387063316.db2.gz JURRFYQMSBICQT-UHFFFAOYSA-N -1 3 223.106 2.041 10 5 BEBEHM COc1c(C(F)F)cc([O-])cc1[N+](=O)[O-] ZINC000575668950 387323477 /nfs/dbraw/zinc/32/34/77/387323477.db2.gz QLJLXILOIWJOKD-UHFFFAOYSA-N -1 3 219.143 2.247 10 5 BEBEHM COc1cc2n[n-]c(Cl)c2c([N+](=O)[O-])c1 ZINC000042689514 175017539 /nfs/dbraw/zinc/01/75/39/175017539.db2.gz XWZNSOKZWXMKTD-UHFFFAOYSA-N -1 3 227.607 2.133 10 5 BEBEHM COc1cc2[n-]nc(Cl)c2c([N+](=O)[O-])c1 ZINC000042689514 175017541 /nfs/dbraw/zinc/01/75/41/175017541.db2.gz XWZNSOKZWXMKTD-UHFFFAOYSA-N -1 3 227.607 2.133 10 5 BEBEHM Cc1ccc(C(=O)c2ccc([N+](=O)[O-])[n-]2)cc1 ZINC000584609324 358270522 /nfs/dbraw/zinc/27/05/22/358270522.db2.gz APBZAZQZOGBADM-UHFFFAOYSA-N -1 3 230.223 2.462 10 5 BEBEHM O=[N+]([O-])c1ccc(C([O-])=Cc2ccccn2)o1 ZINC000034940327 182046789 /nfs/dbraw/zinc/04/67/89/182046789.db2.gz XIRJYCFCTXVPBZ-UHFFFAOYSA-N -1 3 232.195 2.008 10 5 BEBEHM Cc1ccc([N+](=O)[O-])c(OC(F)F)c1[O-] ZINC000575665173 387313645 /nfs/dbraw/zinc/31/36/45/387313645.db2.gz BMVCIKAPMCBBQQ-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM CCOc1cc(CC)c([N+](=O)[O-])cc1[O-] ZINC000575697583 387392452 /nfs/dbraw/zinc/39/24/52/387392452.db2.gz ZQOUBGVZCIKZER-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM Cc1cc([N+](=O)[O-])cc2c3n[nH]c(=O)c-3c[n-]c12 ZINC000072236863 178271042 /nfs/dbraw/zinc/27/10/42/178271042.db2.gz PFJZZEQSFJGORS-UHFFFAOYSA-N -1 3 244.210 2.033 10 5 BEBEHM CCc1cc(OC(F)F)c([O-])cc1[N+](=O)[O-] ZINC000575658482 387047833 /nfs/dbraw/zinc/04/78/33/387047833.db2.gz BUELQYDDNGOZOK-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM O=[N+]([O-])c1ccc2n[n-]c(C(F)(F)F)c2c1 ZINC000089195922 387258719 /nfs/dbraw/zinc/25/87/19/387258719.db2.gz NDFUTIIKIMYTNS-UHFFFAOYSA-N -1 3 231.133 2.490 10 5 BEBEHM O=[N+]([O-])c1ccc2[n-]nc(C(F)(F)F)c2c1 ZINC000089195922 387258726 /nfs/dbraw/zinc/25/87/26/387258726.db2.gz NDFUTIIKIMYTNS-UHFFFAOYSA-N -1 3 231.133 2.490 10 5 BEBEHM Cc1cc([O-])cc([N+](=O)[O-])c1OC(F)F ZINC000575669052 387325148 /nfs/dbraw/zinc/32/51/48/387325148.db2.gz XSWHDPVGYXMXSK-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM COc1c([O-])cc(C(F)F)cc1[N+](=O)[O-] ZINC000575669454 387328707 /nfs/dbraw/zinc/32/87/07/387328707.db2.gz WBMGJAAABNAVOY-UHFFFAOYSA-N -1 3 219.143 2.247 10 5 BEBEHM COc1cc(C(F)F)c([N+](=O)[O-])cc1[O-] ZINC000575669428 387329991 /nfs/dbraw/zinc/32/99/91/387329991.db2.gz VCGPHWQANOVPQC-UHFFFAOYSA-N -1 3 219.143 2.247 10 5 BEBEHM Cc1ccc2c(Cl)[n-]nc2c1[N+](=O)[O-] ZINC000014986279 350228848 /nfs/dbraw/zinc/22/88/48/350228848.db2.gz GVLQTPUQQONAER-UHFFFAOYSA-N -1 3 211.608 2.433 10 5 BEBEHM Cc1ccc2c(Cl)n[n-]c2c1[N+](=O)[O-] ZINC000014986279 350228850 /nfs/dbraw/zinc/22/88/50/350228850.db2.gz GVLQTPUQQONAER-UHFFFAOYSA-N -1 3 211.608 2.433 10 5 BEBEHM CCOc1cc([O-])cc([N+](=O)[O-])c1OC(F)F ZINC000575656930 387043547 /nfs/dbraw/zinc/04/35/47/387043547.db2.gz HQQGKFYZXZVCGK-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM CCOc1cc([O-])c(OC(F)F)c([N+](=O)[O-])c1 ZINC000575659355 387045568 /nfs/dbraw/zinc/04/55/68/387045568.db2.gz UKYZXWCQRKCEFT-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM CCc1ccc([O-])c(OC(F)F)c1[N+](=O)[O-] ZINC000575658047 387046398 /nfs/dbraw/zinc/04/63/98/387046398.db2.gz FLCJCDPUSPLROM-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CCc1c([O-])ccc(OC(F)F)c1[N+](=O)[O-] ZINC000575658396 387048189 /nfs/dbraw/zinc/04/81/89/387048189.db2.gz AZNFKXSGPZKEFD-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM Cc1cc([O-])c(OC(F)F)c([N+](=O)[O-])c1 ZINC000575669027 387325189 /nfs/dbraw/zinc/32/51/89/387325189.db2.gz XLNCEFVZGCRCII-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM Cc1cccc2[nH]c3cc(=O)cc([O-])c-3c(O)c12 ZINC000005741486 179207535 /nfs/dbraw/zinc/20/75/35/179207535.db2.gz JCBDAFIHZKTUHH-UHFFFAOYSA-N -1 3 241.246 2.401 10 5 BEBEHM Cc1cccc2c(O)c3c([O-])cc(=O)cc-3[nH]c12 ZINC000005741488 179208118 /nfs/dbraw/zinc/20/81/18/179208118.db2.gz NBPXZTCJIOEPOU-UHFFFAOYSA-N -1 3 241.246 2.401 10 5 BEBEHM O=Cc1ccc2[n-]c3cc(=O)ccc-3nc2c1 ZINC000028125847 384368092 /nfs/dbraw/zinc/36/80/92/384368092.db2.gz VWWYGSSHZOUHQB-UHFFFAOYSA-N -1 3 224.219 2.301 10 5 BEBEHM CCc1c([O-])cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575658201 387045654 /nfs/dbraw/zinc/04/56/54/387045654.db2.gz ADQMAANJRPXURP-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CCc1c(OC(F)F)cc([O-])cc1[N+](=O)[O-] ZINC000575660587 387053789 /nfs/dbraw/zinc/05/37/89/387053789.db2.gz SZZYVFWVIXUAPP-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM Cc1cc([N+](=O)[O-])cc([O-])c1OC(F)F ZINC000575667540 387322369 /nfs/dbraw/zinc/32/23/69/387322369.db2.gz OZFISMQHEXFFPE-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM CCOc1c([O-])cc(CC)cc1[N+](=O)[O-] ZINC000575695494 387395432 /nfs/dbraw/zinc/39/54/32/387395432.db2.gz JDFKWPTXENEKHT-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM CC[C@@H](C)c1cc([N+](=O)[O-])cc(N)c1[O-] ZINC000038171355 388401680 /nfs/dbraw/zinc/40/16/80/388401680.db2.gz CIMKCSKJNMVQAL-ZCFIWIBFSA-N -1 3 210.233 2.396 10 5 BEBEHM O=[N+]([O-])c1ccc([N-]c2ncccn2)cc1F ZINC000584608416 358269039 /nfs/dbraw/zinc/26/90/39/358269039.db2.gz OWXRRWWOFQDOMB-UHFFFAOYSA-N -1 3 234.190 2.268 10 5 BEBEHM O=c1ccc2ncc([O-])c3c4ccccc4n1c32 ZINC000014445172 183002722 /nfs/dbraw/zinc/00/27/22/183002722.db2.gz LWYFITNQEPSUDK-UHFFFAOYSA-N -1 3 236.230 2.144 10 5 biogenic BEBEHM O=c1ccc2nccc3c4c(cccc4[O-])n1c32 ZINC000006513306 183002858 /nfs/dbraw/zinc/00/28/58/183002858.db2.gz KXFAUPPCQVBDBN-UHFFFAOYSA-N -1 3 236.230 2.144 10 5 biogenic,in-vitro BEBEHM CCc1cc([O-])cc([N+](=O)[O-])c1OC(F)F ZINC000575660527 384409829 /nfs/dbraw/zinc/40/98/29/384409829.db2.gz RDDAQRFFNFPFCS-UHFFFAOYSA-N -1 3 233.170 2.464 10 5 BEBEHM CCOc1c([O-])cc([N+](=O)[O-])cc1OC(F)F ZINC000575658919 387047644 /nfs/dbraw/zinc/04/76/44/387047644.db2.gz UAAMLHRFZHSQLD-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM CCOc1c(OC(F)F)cc([O-])cc1[N+](=O)[O-] ZINC000575659747 387052759 /nfs/dbraw/zinc/05/27/59/387052759.db2.gz XWEBKNOZHIIKMD-UHFFFAOYSA-N -1 3 249.169 2.301 10 5 BEBEHM Cc1c([O-])ccc(OC(F)F)c1[N+](=O)[O-] ZINC000575665397 387313439 /nfs/dbraw/zinc/31/34/39/387313439.db2.gz DAKWSLMDESHIIY-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM Cc1c(OC(F)F)cc([O-])cc1[N+](=O)[O-] ZINC000575667324 387317464 /nfs/dbraw/zinc/31/74/64/387317464.db2.gz MFXYZSMXULPWSC-UHFFFAOYSA-N -1 3 219.143 2.210 10 5 BEBEHM CCOc1c([O-])cc([N+](=O)[O-])cc1CC ZINC000575695508 387396278 /nfs/dbraw/zinc/39/62/78/387396278.db2.gz JNHBZVWNKQFNPT-UHFFFAOYSA-N -1 3 211.217 2.262 10 5 BEBEHM