smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)Nc1cn(C2CCCC2)nc1[N+](=O)[O-] ZINC001548918959 937998196 /nfs/dbraw/zinc/99/81/96/937998196.db2.gz XAMYMEMJZXNSHN-UHFFFAOYSA-N 0 0 296.327 3.253 40 5 CGBBRN Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)c(C)n1C ZINC000298281653 200382052 /nfs/dbraw/zinc/38/20/52/200382052.db2.gz SJWINKDHKBLVOY-UHFFFAOYSA-N 0 0 287.319 3.111 40 5 CGBBRN Cc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1 ZINC000000505459 368380259 /nfs/dbraw/zinc/38/02/59/368380259.db2.gz MXPMXEAXBUBXPB-UHFFFAOYSA-N 0 0 280.287 3.355 40 5 CGBBRN O=[N+]([O-])/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000003156285 368493752 /nfs/dbraw/zinc/49/37/52/368493752.db2.gz PSYPYSPEJVXBQZ-BQYQJAHWSA-N 0 0 260.205 3.102 40 5 CGBBRN CC(=O)Nc1c(Cl)cc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000004334602 368543093 /nfs/dbraw/zinc/54/30/93/368543093.db2.gz STTLLCCNWMZSAD-UHFFFAOYSA-N 0 0 298.604 3.105 40 5 CGBBRN O=[N+]([O-])c1ccc(Cl)c(/C=C/c2cnccn2)c1 ZINC000016931268 368722044 /nfs/dbraw/zinc/72/20/44/368722044.db2.gz PCBRISZSUULSAM-OWOJBTEDSA-N 0 0 261.668 3.209 40 5 CGBBRN CC(C)Nc1cc(Br)ccc1[N+](=O)[O-] ZINC000039956327 369151594 /nfs/dbraw/zinc/15/15/94/369151594.db2.gz FASQPXTZYZCTMG-UHFFFAOYSA-N 0 0 259.103 3.178 40 5 CGBBRN O=[N+]([O-])c1cc(Br)ccc1-c1ccc(CO)o1 ZINC000073640457 369863213 /nfs/dbraw/zinc/86/32/13/369863213.db2.gz DXHHNCQERUBEIH-UHFFFAOYSA-N 0 0 298.092 3.110 40 5 CGBBRN CCc1cc([N+](=O)[O-])cc(Cl)c1N1CCCC1 ZINC000226315353 376352002 /nfs/dbraw/zinc/35/20/02/376352002.db2.gz LAIKIKKDQVAJRU-UHFFFAOYSA-N 0 0 254.717 3.411 40 5 CGBBRN COC(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@H]1C ZINC000226289508 376349945 /nfs/dbraw/zinc/34/99/45/376349945.db2.gz AWHJMQSAIQQQRG-ZWNOBZJWSA-N 0 0 292.335 3.372 40 5 CGBBRN O=[N+]([O-])c1cc(-c2nc(-c3ccco3)n[nH]2)ccc1Cl ZINC000040169676 285081387 /nfs/dbraw/zinc/08/13/87/285081387.db2.gz ZWRQJVHNOFOHFY-UHFFFAOYSA-N 0 0 290.666 3.293 40 5 CGBBRN O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3[N+](=O)[O-])nc2c1 ZINC000013285078 285139582 /nfs/dbraw/zinc/13/95/82/285139582.db2.gz LUPBTDLFUOLFAC-UHFFFAOYSA-N 0 0 284.231 3.046 40 5 CGBBRN CC1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000045886182 391989045 /nfs/dbraw/zinc/98/90/45/391989045.db2.gz WURMLPFINZGSMW-UHFFFAOYSA-N 0 0 254.717 3.485 40 5 CGBBRN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(N)cc3)oc21 ZINC000216925424 392992385 /nfs/dbraw/zinc/99/23/85/392992385.db2.gz WJRVTXNPCIVPAV-UHFFFAOYSA-N 0 0 269.260 3.294 40 5 CGBBRN COC(=O)c1cc([N+](=O)[O-])c(OCC(C)C)cc1Cl ZINC000225726262 393013347 /nfs/dbraw/zinc/01/33/47/393013347.db2.gz GSDQPMZXPYAMOV-UHFFFAOYSA-N 0 0 287.699 3.070 40 5 CGBBRN O=C(CCc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000007126993 170268033 /nfs/dbraw/zinc/26/80/33/170268033.db2.gz ALUVQSFXMQLYDZ-UHFFFAOYSA-N 0 0 288.278 3.305 40 5 CGBBRN C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000008649755 170343834 /nfs/dbraw/zinc/34/38/34/170343834.db2.gz FZYBNQCDUUMFMA-SECBINFHSA-N 0 0 251.282 3.186 40 5 CGBBRN CCCN(CCC)C(=O)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000071624594 176235749 /nfs/dbraw/zinc/23/57/49/176235749.db2.gz WDAJSILZCVZHRZ-GFCCVEGCSA-N 0 0 278.352 3.347 40 5 CGBBRN Nc1nc(-c2cccs2)cc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000071977542 176307184 /nfs/dbraw/zinc/30/71/84/176307184.db2.gz FCCPORULKOFGQT-UHFFFAOYSA-N 0 0 298.327 3.363 40 5 CGBBRN Cc1c2ccccc2c([C@H]([NH3+])C(=O)[O-])c2ccccc12 ZINC000072196831 176339225 /nfs/dbraw/zinc/33/92/25/176339225.db2.gz QEXRSARWHMFKSF-INIZCTEOSA-N 0 0 265.312 3.386 40 5 CGBBRN CCCC(=O)Nc1cc(N(C)C)c([N+](=O)[O-])cc1Cl ZINC000072229025 176343779 /nfs/dbraw/zinc/34/37/79/176343779.db2.gz LOTLAXVSAPRLKW-UHFFFAOYSA-N 0 0 285.731 3.053 40 5 CGBBRN O=[N+]([O-])c1ccc(Oc2cc[n+]([O-])c3ccccc23)cc1 ZINC000003180037 280369026 /nfs/dbraw/zinc/36/90/26/280369026.db2.gz IIYMYJROBOCDDR-UHFFFAOYSA-N 0 0 282.255 3.174 40 5 CGBBRN O=C1c2ccccc2CC[C@]12O[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000001744918 304722288 /nfs/dbraw/zinc/72/22/88/304722288.db2.gz JJXUABQDTODGDH-SJORKVTESA-N 0 0 295.294 3.234 40 5 CGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1C ZINC000000502776 368380168 /nfs/dbraw/zinc/38/01/68/368380168.db2.gz BFOHQOJZKOZPPA-UHFFFAOYSA-N 0 0 270.288 3.464 40 5 CGBBRN COc1ccc2ccc(/C=C/[N+](=O)[O-])cc2c1OC ZINC000001559755 368417353 /nfs/dbraw/zinc/41/73/53/368417353.db2.gz SLNZQOVIKAQZAU-BQYQJAHWSA-N 0 0 259.261 3.104 40 5 CGBBRN CC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000003121491 368492168 /nfs/dbraw/zinc/49/21/68/368492168.db2.gz LSVKWLBIKOYJJX-INIZCTEOSA-N 0 0 299.282 3.082 40 5 CGBBRN O=C(OC/C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004523367 368549980 /nfs/dbraw/zinc/54/99/80/368549980.db2.gz XCMXILLCTHAGGD-DAXSKMNVSA-N 0 0 283.283 3.465 40 5 CGBBRN COc1ccc(CNc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000035018425 368990828 /nfs/dbraw/zinc/99/08/28/368990828.db2.gz YBOVCLIDJHBPEZ-UHFFFAOYSA-N 0 0 288.303 3.224 40 5 CGBBRN CCc1cc([N+](=O)[O-])cc(C)c1I ZINC000045889803 369287620 /nfs/dbraw/zinc/28/76/20/369287620.db2.gz DGBUJWYSSXKPBN-UHFFFAOYSA-N 0 0 291.088 3.070 40 5 CGBBRN O=[N+]([O-])c1ccn(CCCCOc2cccc(Cl)c2)n1 ZINC000067799483 369728994 /nfs/dbraw/zinc/72/89/94/369728994.db2.gz XXMONPKXTLSWDQ-UHFFFAOYSA-N 0 0 295.726 3.304 40 5 CGBBRN CC(=O)Nc1ccc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1 ZINC000408541034 380017907 /nfs/dbraw/zinc/01/79/07/380017907.db2.gz AZBAPUGMECHLCZ-VMPITWQZSA-N 0 0 287.275 3.020 40 5 CGBBRN Cc1ccc(CNC(=S)c2cccc([N+](=O)[O-])c2)cc1 ZINC000408572186 380017967 /nfs/dbraw/zinc/01/79/67/380017967.db2.gz HGFVLCKTOXBLBC-UHFFFAOYSA-N 0 0 286.356 3.369 40 5 CGBBRN O=C1c2ccc(Cl)cc2-c2ccc([N+](=O)[O-])cc21 ZINC000001698858 285015303 /nfs/dbraw/zinc/01/53/03/285015303.db2.gz PDFMQJNEKZVVGB-UHFFFAOYSA-N 0 0 259.648 3.460 40 5 CGBBRN Cc1ccc(-c2nc3sccn3c2C=O)cc1[N+](=O)[O-] ZINC000036138727 391975434 /nfs/dbraw/zinc/97/54/34/391975434.db2.gz BPTROSHIBDUYMJ-UHFFFAOYSA-N 0 0 287.300 3.092 40 5 CGBBRN COc1ccc(OC(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000005064215 170062934 /nfs/dbraw/zinc/06/29/34/170062934.db2.gz INMCPWLXUZHXHU-UHFFFAOYSA-N 0 0 288.259 3.214 40 5 CGBBRN Cc1ccc([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000030758529 171622692 /nfs/dbraw/zinc/62/26/92/171622692.db2.gz QWIQWIKONSDYRB-GFCCVEGCSA-N 0 0 284.315 3.394 40 5 CGBBRN COc1ccc2c(c1)[C@@H](C#N)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000000133233 274130814 /nfs/dbraw/zinc/13/08/14/274130814.db2.gz VVNCQFFCOQYNDF-LLVKDONJSA-N 0 0 280.283 3.434 40 5 CGBBRN C[C@]1(c2ccccc2)[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@H]21 ZINC000004981690 280175420 /nfs/dbraw/zinc/17/54/20/280175420.db2.gz NNEFSNCOOGBWSC-PVAVHDDUSA-N 0 0 294.310 3.285 40 5 CGBBRN O=[N+]([O-])c1c(F)c(Br)ccc1Cl ZINC000097447152 280353701 /nfs/dbraw/zinc/35/37/01/280353701.db2.gz UTFRFVXKHJBCTB-UHFFFAOYSA-N 0 0 254.442 3.150 40 5 CGBBRN O=[N+]([O-])c1ccc2oc(-c3cccc(O)c3)nc2c1 ZINC000000911818 280371712 /nfs/dbraw/zinc/37/17/12/280371712.db2.gz UCTFKBGKVAFVLT-UHFFFAOYSA-N 0 0 256.217 3.109 40 5 CGBBRN CC(C)(C)SC(=O)[C@@]1(C)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001557959 526601940 /nfs/dbraw/zinc/60/19/40/526601940.db2.gz GIGOHCOJLQPALA-RISCZKNCSA-N 0 0 295.360 3.483 40 5 CGBBRN CC(C)NC(=S)Nc1cc2cccnc2c2ncccc12 ZINC000006349322 344864739 /nfs/dbraw/zinc/86/47/39/344864739.db2.gz JCLVBFCVZKEUMP-UHFFFAOYSA-N 0 0 296.399 3.478 40 5 CGBBRN CCC[C@@H](C)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000006324826 344864878 /nfs/dbraw/zinc/86/48/78/344864878.db2.gz VELRLYZWLHYFGW-LLVKDONJSA-N 0 0 296.392 3.133 40 5 CGBBRN O=[N+]([O-])/C=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000033909137 344937421 /nfs/dbraw/zinc/93/74/21/344937421.db2.gz PSYPYSPEJVXBQZ-FPLPWBNLSA-N 0 0 260.205 3.102 40 5 CGBBRN CC(=O)c1ccc(Nc2cccc(C)n2)c([N+](=O)[O-])c1 ZINC000225207872 189745543 /nfs/dbraw/zinc/74/55/43/189745543.db2.gz JWECIKZXAZOONA-UHFFFAOYSA-N 0 0 271.276 3.244 40 5 CGBBRN Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=O)c1 ZINC000000556282 368387484 /nfs/dbraw/zinc/38/74/84/368387484.db2.gz HQFTVIZFWDNVQY-UHFFFAOYSA-N 0 0 271.272 3.295 40 5 CGBBRN Cc1ccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000000578005 368390151 /nfs/dbraw/zinc/39/01/51/368390151.db2.gz MRGJELKCKQZLMA-UHFFFAOYSA-N 0 0 284.315 3.393 40 5 CGBBRN O=[N+]([O-])c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 ZINC000001621387 368424744 /nfs/dbraw/zinc/42/47/44/368424744.db2.gz ZZNLNWYQMOPBAI-UHFFFAOYSA-N 0 0 274.232 3.082 40 5 CGBBRN Cc1cccn2c(C=O)c(-c3cccc([N+](=O)[O-])c3)nc12 ZINC000002510924 368457718 /nfs/dbraw/zinc/45/77/18/368457718.db2.gz CYRAZYGNOQUEOO-UHFFFAOYSA-N 0 0 281.271 3.030 40 5 CGBBRN O=[N+]([O-])c1cc(Cl)ccc1NCCNc1ccccn1 ZINC000048381281 369344960 /nfs/dbraw/zinc/34/49/60/369344960.db2.gz HWIWFPGXEYSKGD-UHFFFAOYSA-N 0 0 292.726 3.167 40 5 CGBBRN CCOC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000073640176 369863339 /nfs/dbraw/zinc/86/33/39/369863339.db2.gz ILEDHCBNUPTKEC-UHFFFAOYSA-N 0 0 275.260 3.340 40 5 CGBBRN O=[N+]([O-])c1ccc(SCc2cccc(F)c2)nc1 ZINC000075321188 369904347 /nfs/dbraw/zinc/90/43/47/369904347.db2.gz NCQZZSJAQUWOOV-UHFFFAOYSA-N 0 0 264.281 3.421 40 5 CGBBRN O=Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 ZINC000073642021 285031018 /nfs/dbraw/zinc/03/10/18/285031018.db2.gz IZFUZOWHIMQJAI-UHFFFAOYSA-N 0 0 268.228 3.216 40 5 CGBBRN O=c1nc(-c2ccc([N+](=O)[O-])cc2)sc2ccccc12 ZINC000019142859 285224897 /nfs/dbraw/zinc/22/48/97/285224897.db2.gz APBAFVVKFXDLQN-UHFFFAOYSA-N 0 0 284.296 3.232 40 5 CGBBRN Cc1cc([N+](=O)[O-])cc(Cl)c1I ZINC000002243827 391915394 /nfs/dbraw/zinc/91/53/94/391915394.db2.gz GFCNHHXMRPACAL-UHFFFAOYSA-N 0 0 297.479 3.161 40 5 CGBBRN COc1ccc2[nH]cc(C(=O)c3cccc([N+](=O)[O-])c3)c2c1 ZINC000199721129 397664668 /nfs/dbraw/zinc/66/46/68/397664668.db2.gz VBMFJCPNVCDMPO-UHFFFAOYSA-N 0 0 296.282 3.316 40 5 CGBBRN O=[N+]([O-])c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 ZINC000005395324 170094764 /nfs/dbraw/zinc/09/47/64/170094764.db2.gz IGPLMOLAAUIWII-UHFFFAOYSA-N 0 0 277.261 3.049 40 5 CGBBRN O=[N+]([O-])C[C@H](c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000005874304 170149432 /nfs/dbraw/zinc/14/94/32/170149432.db2.gz SMVLNJXTOQQFDL-CQSZACIVSA-N 0 0 272.260 3.003 40 5 CGBBRN CN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCC1 ZINC000020490287 171225887 /nfs/dbraw/zinc/22/58/87/171225887.db2.gz NZHUJOXDFCLAOL-UHFFFAOYSA-N 0 0 282.727 3.263 40 5 CGBBRN Cc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000020493398 171226568 /nfs/dbraw/zinc/22/65/68/171226568.db2.gz FWPZDELLPKPLKI-UHFFFAOYSA-N 0 0 298.342 3.484 40 5 CGBBRN O=[N+]([O-])c1ccccc1-c1nc(-c2cccc(F)c2)n[nH]1 ZINC000040164173 174197544 /nfs/dbraw/zinc/19/75/44/174197544.db2.gz INHOWRMLCXBNGF-UHFFFAOYSA-N 0 0 284.250 3.186 40 5 CGBBRN O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(F)cc2)n[nH]1 ZINC000040175836 174201741 /nfs/dbraw/zinc/20/17/41/174201741.db2.gz AEEHIXASRBKCTM-UHFFFAOYSA-N 0 0 284.250 3.186 40 5 CGBBRN NC(=O)/C=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000044263199 175157294 /nfs/dbraw/zinc/15/72/94/175157294.db2.gz JPRWFQGYFONSSF-ZZXKWVIFSA-N 0 0 292.678 3.007 40 5 CGBBRN Nc1nc(-c2cccs2)cc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000071977410 176307445 /nfs/dbraw/zinc/30/74/45/176307445.db2.gz FVSPQJYZELNCMH-UHFFFAOYSA-N 0 0 298.327 3.363 40 5 CGBBRN O=Cc1cc([N+](=O)[O-])ccc1N1CCCc2ccccc21 ZINC000020303921 275031642 /nfs/dbraw/zinc/03/16/42/275031642.db2.gz GYPWXXQLSQJLHV-UHFFFAOYSA-N 0 0 282.299 3.492 40 5 CGBBRN C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000072209590 278344321 /nfs/dbraw/zinc/34/43/21/278344321.db2.gz DQRPWGWHAQJBBT-VIFPVBQESA-N 0 0 254.717 3.485 40 5 CGBBRN Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl ZINC000064220098 280655001 /nfs/dbraw/zinc/65/50/01/280655001.db2.gz YDTCHBOCQJBWCF-UHFFFAOYSA-N 0 0 251.025 3.118 40 5 CGBBRN CCc1ccc([C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000226292713 333255905 /nfs/dbraw/zinc/25/59/05/333255905.db2.gz MQUOCSXGJKGCHA-OAHLLOKOSA-N 0 0 257.289 3.239 40 5 CGBBRN O=[N+]([O-])c1ccc(CN2CCc3ccccc32)cc1 ZINC000008308263 344873470 /nfs/dbraw/zinc/87/34/70/344873470.db2.gz XICWXVHVAONPEV-UHFFFAOYSA-N 0 0 254.289 3.158 40 5 CGBBRN O=[N+]([O-])c1c[nH]nc1-c1cc(Cl)cc(Cl)c1 ZINC000096527472 345903135 /nfs/dbraw/zinc/90/31/35/345903135.db2.gz OVICXOKNQACMOI-UHFFFAOYSA-N 0 0 258.064 3.292 40 5 CGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)N1CCCC[C@H]1C ZINC000002034935 368444758 /nfs/dbraw/zinc/44/47/58/368444758.db2.gz QUBVTFSYMFBYJT-SNVBAGLBSA-N 0 0 293.323 3.010 40 5 CGBBRN C[C@H]1O[C@@H](c2cccc([N+](=O)[O-])c2)OCC1(C)C ZINC000001679859 368430713 /nfs/dbraw/zinc/43/07/13/368430713.db2.gz UXTXZUGUFFSYSY-SKDRFNHKSA-N 0 0 251.282 3.055 40 5 CGBBRN CCOc1cc(OCC)c(OCC)cc1/C=C/[N+](=O)[O-] ZINC000001735308 368436803 /nfs/dbraw/zinc/43/68/03/368436803.db2.gz ZEQPKKCOKRKBRN-BQYQJAHWSA-N 0 0 281.308 3.130 40 5 CGBBRN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1F ZINC000032124948 368926570 /nfs/dbraw/zinc/92/65/70/368926570.db2.gz GXPCBMVJAFOZQT-UHFFFAOYSA-N 0 0 275.235 3.091 40 5 CGBBRN O=C(NCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000223374703 376252120 /nfs/dbraw/zinc/25/21/20/376252120.db2.gz KGPOJFPPDNLURI-UHFFFAOYSA-N 0 0 294.738 3.478 40 5 CGBBRN Nc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005571707 170114900 /nfs/dbraw/zinc/11/49/00/170114900.db2.gz KLUSTEYRTVHSNK-UHFFFAOYSA-N 0 0 260.318 3.469 40 5 CGBBRN O=C(Nc1ccc([N+](=O)[O-])cc1Br)C1CCC1 ZINC000005943997 170160556 /nfs/dbraw/zinc/16/05/56/170160556.db2.gz XBZJMEJRNOQMDS-UHFFFAOYSA-N 0 0 299.124 3.096 40 5 CGBBRN CCc1[nH]c2c(cccc2[N+](=O)[O-])c(=O)c1C(C)C ZINC000685937922 544110088 /nfs/dbraw/zinc/11/00/88/544110088.db2.gz BBEKKSYRKOSJHR-UHFFFAOYSA-N 0 0 260.293 3.122 40 5 CGBBRN CC(C)c1c(=O)c2cccc([N+](=O)[O-])c2[nH]c1C1CC1 ZINC000685938262 544110397 /nfs/dbraw/zinc/11/03/97/544110397.db2.gz NUYLXSRYDHQGLZ-UHFFFAOYSA-N 0 0 272.304 3.437 40 5 CGBBRN Cc1c(Br)ccc(Br)c1[N+](=O)[O-] ZINC000036532854 278582686 /nfs/dbraw/zinc/58/26/86/278582686.db2.gz MBTRDSFQFAQCPY-UHFFFAOYSA-N 0 0 294.930 3.428 40 5 CGBBRN Cc1cc([N+](=O)[O-])c(N)cc1N1[C@H](C)CCC[C@@H]1C ZINC000216863409 301424707 /nfs/dbraw/zinc/42/47/07/301424707.db2.gz QZAAWQXPQYXOLB-PHIMTYICSA-N 0 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JBCHSQFNBMJXAK-UHFFFAOYSA-N 0 0 270.288 3.410 40 5 CGBBRN CC(=O)OCCC/C(=C\c1c[nH]c2ccccc12)[N+](=O)[O-] ZINC000008649776 170344067 /nfs/dbraw/zinc/34/40/67/170344067.db2.gz KKHQNMJEDHUHCX-UKTHLTGXSA-N 0 0 288.303 3.129 40 5 CGBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)OC1CCCC1 ZINC000020478487 171221270 /nfs/dbraw/zinc/22/12/70/171221270.db2.gz JSRJGLHGGXQRRD-UHFFFAOYSA-N 0 0 250.254 3.086 40 5 CGBBRN Cc1ccc(-c2ccc(C(=S)N(C)C)o2)c([N+](=O)[O-])c1 ZINC000040542514 174323190 /nfs/dbraw/zinc/32/31/90/174323190.db2.gz HPGLNERPZCNZJT-UHFFFAOYSA-N 0 0 290.344 3.400 40 5 CGBBRN CCc1[nH]c2cccc([N+](=O)[O-])c2c(=O)c1C(C)C ZINC000685938200 544110232 /nfs/dbraw/zinc/11/02/32/544110232.db2.gz LQCKVJNOXJOQKO-UHFFFAOYSA-N 0 0 260.293 3.122 40 5 CGBBRN COC(=O)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 ZINC000073642042 277425724 /nfs/dbraw/zinc/42/57/24/277425724.db2.gz CBDYKBADOJAFPN-UHFFFAOYSA-N 0 0 298.254 3.190 40 5 CGBBRN Nc1cc2c(cc1Br)[nH]c(=O)c1ccccc21 ZINC000017021221 279696986 /nfs/dbraw/zinc/69/69/86/279696986.db2.gz JUWATXLBBNLMDU-UHFFFAOYSA-N 0 0 289.132 3.026 40 5 CGBBRN O=c1oc2ccccc2c2oc3ccccc3c(=O)c12 ZINC000000897930 280396984 /nfs/dbraw/zinc/39/69/84/280396984.db2.gz RFWULRHBGYKEEZ-UHFFFAOYSA-N 0 0 264.236 3.053 40 5 biogenic,in-vitro CGBBRN Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2)n1 ZINC000034462967 344939891 /nfs/dbraw/zinc/93/98/91/344939891.db2.gz YBCOFTDMYHILAC-UHFFFAOYSA-N 0 0 261.306 3.153 40 5 CGBBRN COc1ccc(C(=O)c2ccc(C)c(C)c2)cc1[N+](=O)[O-] ZINC000226292224 376350200 /nfs/dbraw/zinc/35/02/00/376350200.db2.gz YFUKQRKXOXFEOO-UHFFFAOYSA-N 0 0 285.299 3.451 40 5 CGBBRN CCc1cc([N+](=O)[O-])cc(CC)c1Br ZINC000238332004 376770886 /nfs/dbraw/zinc/77/08/86/376770886.db2.gz CCTUNNGDUSBZKS-UHFFFAOYSA-N 0 0 258.115 3.482 40 5 CGBBRN O=[N+]([O-])c1ccc2ccc(I)cc2c1 ZINC000071256700 285147320 /nfs/dbraw/zinc/14/73/20/285147320.db2.gz VMUNEKSHQMHGHI-UHFFFAOYSA-N 0 0 299.067 3.353 40 5 CGBBRN Cc1cc(NS(C)(=O)=O)c2ccc3ccccc3c2n1 ZINC000040384515 291966685 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ZINC000008168216 170322513 /nfs/dbraw/zinc/32/25/13/170322513.db2.gz GHDHBDATSMEEHG-LBPRGKRZSA-N 0 0 284.315 3.128 40 5 CGBBRN CC(C)c1noc(-c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000022120212 171353511 /nfs/dbraw/zinc/35/35/11/171353511.db2.gz ZWKXTUYZNJIATR-UHFFFAOYSA-N 0 0 267.672 3.422 40 5 CGBBRN CCCN(CCC)C(=O)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000071624593 176235540 /nfs/dbraw/zinc/23/55/40/176235540.db2.gz WDAJSILZCVZHRZ-LBPRGKRZSA-N 0 0 278.352 3.347 40 5 CGBBRN CC(C)c1c(=O)c2ccc([N+](=O)[O-])cc2[nH]c1C1CC1 ZINC000685938655 544110118 /nfs/dbraw/zinc/11/01/18/544110118.db2.gz YKHCCDIITBNEFP-UHFFFAOYSA-N 0 0 272.304 3.437 40 5 CGBBRN O=C1O[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21 ZINC000003847766 275027321 /nfs/dbraw/zinc/02/73/21/275027321.db2.gz TVJIWJQSYXWXMR-JOZWUWCOSA-N 0 0 295.294 3.390 40 5 CGBBRN CN(C)C(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000020160225 282014848 /nfs/dbraw/zinc/01/48/48/282014848.db2.gz SMHLNISXPUOAQI-UHFFFAOYSA-N 0 0 284.724 3.165 40 5 CGBBRN O=C(C1=NNC[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100478009 534746593 /nfs/dbraw/zinc/74/65/93/534746593.db2.gz UZLZXBNRZHPDMM-CABCVRRESA-N 0 0 295.298 3.396 40 5 CGBBRN O=[N+]([O-])c1cccc(Br)c1OCC(F)F ZINC000125881780 187203408 /nfs/dbraw/zinc/20/34/08/187203408.db2.gz LEMYPBDRWIGCGI-UHFFFAOYSA-N 0 0 282.040 3.001 40 5 CGBBRN O=[N+]([O-])c1c[nH]nc1-c1ccc(Cl)c(Cl)c1 ZINC000042415195 344983582 /nfs/dbraw/zinc/98/35/82/344983582.db2.gz LBAPHSYGFCVLLQ-UHFFFAOYSA-N 0 0 258.064 3.292 40 5 CGBBRN O=[N+]([O-])c1c(Cl)nc(-c2ccccc2)nc1Cl ZINC000001577985 368420357 /nfs/dbraw/zinc/42/03/57/368420357.db2.gz SDWYUIVXOJWKKA-UHFFFAOYSA-N 0 0 270.075 3.359 40 5 CGBBRN CCc1ccc([N+](=O)[O-])c2cccc(C(=O)OC)c12 ZINC000005553388 368563504 /nfs/dbraw/zinc/56/35/04/368563504.db2.gz PJSPVJYEGDGERP-UHFFFAOYSA-N 0 0 259.261 3.097 40 5 CGBBRN Nc1ccc2c(c1)[nH]c(=O)c1ccc(Br)cc21 ZINC000008628921 368573358 /nfs/dbraw/zinc/57/33/58/368573358.db2.gz IITBRATYKPEHGT-UHFFFAOYSA-N 0 0 289.132 3.026 40 5 CGBBRN Cc1ccc2c([N+](=O)[O-])ccc(Br)c2n1 ZINC000026441179 368860001 /nfs/dbraw/zinc/86/00/01/368860001.db2.gz RFTVAXCFWFXWOB-UHFFFAOYSA-N 0 0 267.082 3.214 40 5 CGBBRN OCCNc1nc2ccc(Cl)cc2c2ccccc21 ZINC000031716644 368917142 /nfs/dbraw/zinc/91/71/42/368917142.db2.gz PGQDRTVUXRLIPZ-UHFFFAOYSA-N 0 0 272.735 3.446 40 5 CGBBRN CCCC[C@@H](CC)CNC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000057025778 369530079 /nfs/dbraw/zinc/53/00/79/369530079.db2.gz BUDRLEIIQXOEGF-CYBMUJFWSA-N 0 0 292.379 3.470 40 5 CGBBRN Cc1cn(-c2ccccc2[N+](=O)[O-])nc1C(F)F ZINC000575441649 377912881 /nfs/dbraw/zinc/91/28/81/377912881.db2.gz TXVHRRUSXZGFJS-UHFFFAOYSA-N 0 0 253.208 3.027 40 5 CGBBRN O=c1[nH]c2ccc([N+](=O)[O-])c(Cl)c2c2ccccc12 ZINC000008627963 285199593 /nfs/dbraw/zinc/19/95/93/285199593.db2.gz CDVPJXNXZHJRIO-UHFFFAOYSA-N 0 0 274.663 3.243 40 5 CGBBRN Cc1cc([N+](=O)[O-])c(N2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000045886734 291991589 /nfs/dbraw/zinc/99/15/89/291991589.db2.gz XYWZUXQXLUANBJ-SNVBAGLBSA-N 0 0 279.296 3.190 40 5 CGBBRN O=[N+]([O-])c1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2 ZINC000095890222 392244012 /nfs/dbraw/zinc/24/40/12/392244012.db2.gz KLDBRLFSXANELD-UHFFFAOYSA-N 0 0 287.552 3.205 40 5 CGBBRN Cc1cc(Cl)c(I)c([N+](=O)[O-])c1 ZINC000199738317 392979496 /nfs/dbraw/zinc/97/94/96/392979496.db2.gz NBUQAZOZZHQVDZ-UHFFFAOYSA-N 0 0 297.479 3.161 40 5 CGBBRN CC(C)(CO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)[N+](=O)[O-] ZINC000001576858 397602690 /nfs/dbraw/zinc/60/26/90/397602690.db2.gz BJPQXEZVCKJQEG-MISXGVKJSA-N 0 0 255.358 3.273 40 5 in-vitro CGBBRN CCOc1nc2ccccc2c2ccccc2c1=O ZINC000001723096 169750620 /nfs/dbraw/zinc/75/06/20/169750620.db2.gz WWJARZFAVYEIRI-UHFFFAOYSA-N 0 0 251.285 3.147 40 5 CGBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1[C@@H]2CCCCCC[C@H]21 ZINC000001726362 169751357 /nfs/dbraw/zinc/75/13/57/169751357.db2.gz NYBPXSUFUTXYAA-ZIAGYGMSSA-N 0 0 274.320 3.142 40 5 CGBBRN Cc1ccc(NC(=O)c2c(F)cccc2F)cc1[N+](=O)[O-] ZINC000006503933 170207847 /nfs/dbraw/zinc/20/78/47/170207847.db2.gz FJHPEGZWUCTCHX-UHFFFAOYSA-N 0 0 292.241 3.434 40 5 CGBBRN Cc1ccc(NC(=O)NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000006922618 170255490 /nfs/dbraw/zinc/25/54/90/170255490.db2.gz ORWWBKYHZBMPMM-UHFFFAOYSA-N 0 0 277.324 3.357 40 5 CGBBRN CC(C)[C@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000020298523 171138254 /nfs/dbraw/zinc/13/82/54/171138254.db2.gz SWBPZUGVLXPNAL-QMMMGPOBSA-N 0 0 270.716 3.023 40 5 CGBBRN Cc1cc([N+](=O)[O-])nn1Cc1cccc(Cl)c1Cl ZINC000020353727 171157019 /nfs/dbraw/zinc/15/70/19/171157019.db2.gz ULNZVCHUTCYEEM-UHFFFAOYSA-N 0 0 286.118 3.455 40 5 CGBBRN O=[N+]([O-])c1cn(Cc2ccccc2Cl)c(Cl)n1 ZINC000020495193 171226561 /nfs/dbraw/zinc/22/65/61/171226561.db2.gz PIIDBFIXQSPQEH-UHFFFAOYSA-N 0 0 272.091 3.146 40 5 CGBBRN O=[N+]([O-])c1cc([C@H]2CO2)ccc1OCc1ccccc1 ZINC000021992554 171346563 /nfs/dbraw/zinc/34/65/63/171346563.db2.gz MOGUBMMGIJLRHQ-OAHLLOKOSA-N 0 0 271.272 3.245 40 5 in-vitro CGBBRN Cc1c(NC(=O)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-] ZINC000022596819 171393651 /nfs/dbraw/zinc/39/36/51/171393651.db2.gz 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274.663 3.243 40 5 CGBBRN O=c1c2ccccc2sc2nc3ccccc3n21 ZINC000032265657 285213901 /nfs/dbraw/zinc/21/39/01/285213901.db2.gz CJFMYUVMGSFVNS-UHFFFAOYSA-N 0 0 252.298 3.062 40 5 CGBBRN CCc1ccc([C@H](O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000226292375 256785231 /nfs/dbraw/zinc/78/52/31/256785231.db2.gz AQPUMNRROBRTLZ-INIZCTEOSA-N 0 0 287.315 3.248 40 5 CGBBRN O=[N+]([O-])c1ccc(Cl)c(/C=C\c2ccncn2)c1 ZINC000005119138 170067784 /nfs/dbraw/zinc/06/77/84/170067784.db2.gz SYRWVMXADLIYPA-UPHRSURJSA-N 0 0 261.668 3.209 40 5 CGBBRN CCCCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005645585 170123638 /nfs/dbraw/zinc/12/36/38/170123638.db2.gz JVMHLHRJCMFMGD-UHFFFAOYSA-N 0 0 256.689 3.377 40 5 CGBBRN N=S(c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000005812103 170142515 /nfs/dbraw/zinc/14/25/15/170142515.db2.gz TZLICMVQPAOMDK-UHFFFAOYSA-N 0 0 291.288 3.302 40 5 CGBBRN COC(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1 ZINC000408722727 260029214 /nfs/dbraw/zinc/02/92/14/260029214.db2.gz WOCPFJWYZOAQQX-UHFFFAOYSA-N 0 0 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270035197 /nfs/dbraw/zinc/03/51/97/270035197.db2.gz HLDOMEPZTSDJPX-UHFFFAOYSA-N 0 0 259.261 3.182 40 5 CGBBRN CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OC(=O)C2(C)C ZINC000091301855 277265813 /nfs/dbraw/zinc/26/58/13/277265813.db2.gz PAPCLUJQMFCTDR-UHFFFAOYSA-N 0 0 263.293 3.089 40 5 CGBBRN COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000000574854 277867931 /nfs/dbraw/zinc/86/79/31/277867931.db2.gz QBYHTXLVEVYGDE-XYOKQWHBSA-N 0 0 296.282 3.096 40 5 CGBBRN COc1ccccc1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000004974766 278045612 /nfs/dbraw/zinc/04/56/12/278045612.db2.gz LYOFGDFZPCZEQI-JYRVWZFOSA-N 0 0 296.282 3.096 40 5 CGBBRN Cc1cc([N+](=O)[O-])c(Br)cc1Cl ZINC000047818700 278743959 /nfs/dbraw/zinc/74/39/59/278743959.db2.gz VPNLTRMMZMKDIL-UHFFFAOYSA-N 0 0 250.479 3.319 40 5 CGBBRN O=c1c2ccccc2oc2nc3cc(Cl)ccc3n21 ZINC000013212079 280392401 /nfs/dbraw/zinc/39/24/01/280392401.db2.gz RRFDPCGXWYWKHE-UHFFFAOYSA-N 0 0 270.675 3.247 40 5 CGBBRN Cc1cn(-c2ccc([N+](=O)[O-])cc2F)nc1C(F)(F)F 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257.289 3.293 40 5 CGBBRN COc1c(Cl)cc(Br)cc1[N+](=O)[O-] ZINC000575677708 377952541 /nfs/dbraw/zinc/95/25/41/377952541.db2.gz NESQKIOPMZAINF-UHFFFAOYSA-N 0 0 266.478 3.019 40 5 CGBBRN Cc1cccc(CNC(=S)c2cccc([N+](=O)[O-])c2)c1 ZINC000408571387 380018093 /nfs/dbraw/zinc/01/80/93/380018093.db2.gz ANCTWNPWWNBVNG-UHFFFAOYSA-N 0 0 286.356 3.369 40 5 CGBBRN O=C1c2ccccc2CC[C@@]12O[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000001744916 285024101 /nfs/dbraw/zinc/02/41/01/285024101.db2.gz JJXUABQDTODGDH-IAGOWNOFSA-N 0 0 295.294 3.234 40 5 CGBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000000559843 169668377 /nfs/dbraw/zinc/66/83/77/169668377.db2.gz DSVZLKKBTKFMBC-UHFFFAOYSA-N 0 0 286.287 3.164 40 5 CGBBRN Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)c1ccccc1 ZINC000004991410 391923501 /nfs/dbraw/zinc/92/35/01/391923501.db2.gz FZYVEHHHXPNLNK-UHFFFAOYSA-N 0 0 270.288 3.464 40 5 CGBBRN COc1cc([N+](=O)[O-])ccc1N(C)C1CCCCC1 ZINC000216772358 392992521 /nfs/dbraw/zinc/99/25/21/392992521.db2.gz SEDREETYSFWJBN-UHFFFAOYSA-N 0 0 264.325 3.372 40 5 CGBBRN Cc1c(C)c(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000003077768 169853680 /nfs/dbraw/zinc/85/36/80/169853680.db2.gz GDMLJUWOBLFWDR-UHFFFAOYSA-N 0 0 286.287 3.170 40 5 CGBBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(C(C)=O)o1 ZINC000004299138 169955210 /nfs/dbraw/zinc/95/52/10/169955210.db2.gz REAIQYXRHXFAII-UHFFFAOYSA-N 0 0 261.233 3.066 40 5 CGBBRN CCCc1noc(-c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000022120204 171353516 /nfs/dbraw/zinc/35/35/16/171353516.db2.gz PVTQNYMSKSVWES-UHFFFAOYSA-N 0 0 267.672 3.251 40 5 CGBBRN Cc1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)ccc1N ZINC000216925498 280288290 /nfs/dbraw/zinc/28/82/90/280288290.db2.gz LWYOVVBBHRKYEG-UHFFFAOYSA-N 0 0 269.260 3.294 40 5 CGBBRN Cc1nn(-c2ccc(C)cc2C)c(C)c1/C=C/[N+](=O)[O-] ZINC000033859588 344936602 /nfs/dbraw/zinc/93/66/02/344936602.db2.gz PMBSXNAWMYKHEF-BQYQJAHWSA-N 0 0 271.320 3.353 40 5 CGBBRN Cc1cc(C)n2nc3c4ccsc4ncc3c2n1 ZINC000001578466 368420337 /nfs/dbraw/zinc/42/03/37/368420337.db2.gz MZBFZKWSQBGAHQ-UHFFFAOYSA-N 0 0 254.318 3.109 40 5 CGBBRN Cc1cc(NCCO)nc2c1ccc1ccccc12 ZINC000002024610 368444838 /nfs/dbraw/zinc/44/48/38/368444838.db2.gz MXDWELIQLLOVGM-UHFFFAOYSA-N 0 0 252.317 3.101 40 5 CGBBRN Cc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1C ZINC000016506079 368713355 /nfs/dbraw/zinc/71/33/55/368713355.db2.gz DYRMNESWIUJGDU-UHFFFAOYSA-N 0 0 284.315 3.393 40 5 CGBBRN O=C(Nc1ccccc1)n1ncc2cc([N+](=O)[O-])ccc21 ZINC000016489745 368713570 /nfs/dbraw/zinc/71/35/70/368713570.db2.gz UFTILBYQKIPRNE-UHFFFAOYSA-N 0 0 282.259 3.025 40 5 CGBBRN O=[N+]([O-])c1ccc(Cl)c(/C=C/c2ncccn2)c1 ZINC000016931272 368722815 /nfs/dbraw/zinc/72/28/15/368722815.db2.gz VTQOZIYFJSBGCE-GORDUTHDSA-N 0 0 261.668 3.209 40 5 CGBBRN O=[N+]([O-])c1c[nH]nc1-c1ccc(Cl)cc1Cl ZINC000034440675 368973578 /nfs/dbraw/zinc/97/35/78/368973578.db2.gz ZTBKRERULYZGHA-UHFFFAOYSA-N 0 0 258.064 3.292 40 5 CGBBRN CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 ZINC000073640165 369863166 /nfs/dbraw/zinc/86/31/66/369863166.db2.gz LYWSDBKMANZIJX-UHFFFAOYSA-N 0 0 275.260 3.340 40 5 CGBBRN O=[N+]([O-])c1ccc(-n2ccc(-c3ccccc3)n2)cc1 ZINC000039348865 541867313 /nfs/dbraw/zinc/86/73/13/541867313.db2.gz GNJJUNIPGWBDIN-UHFFFAOYSA-N 0 0 265.272 3.448 40 5 CGBBRN Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F ZINC000575441659 377912771 /nfs/dbraw/zinc/91/27/71/377912771.db2.gz ZPCQGYNUDPAVTI-UHFFFAOYSA-N 0 0 271.198 3.108 40 5 CGBBRN O=c1c2ccccc2c2nccc3c4cc(O)ccc4n1c32 ZINC000006624596 285210346 /nfs/dbraw/zinc/21/03/46/285210346.db2.gz ULANNPMYNRXRCC-UHFFFAOYSA-N 0 0 286.290 3.298 40 5 biogenic CGBBRN O=C(Nc1ccc(F)c([N+](=O)[O-])c1)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000000168802 391907350 /nfs/dbraw/zinc/90/73/50/391907350.db2.gz JGBBQPNRTHIWRY-IQJOONFLSA-N 0 0 278.283 3.109 40 5 CGBBRN O=[N+]([O-])c1ccccc1-c1nc(-c2cccs2)n[nH]1 ZINC000064874539 392144036 /nfs/dbraw/zinc/14/40/36/392144036.db2.gz MFFVVGXIHGIVEV-UHFFFAOYSA-N 0 0 272.289 3.108 40 5 CGBBRN COC(=O)c1ccccc1-c1ccccc1[N+](=O)[O-] ZINC000001724165 169750918 /nfs/dbraw/zinc/75/09/18/169750918.db2.gz WXDGYVUEKOPCSW-UHFFFAOYSA-N 0 0 257.245 3.048 40 5 CGBBRN Cc1cc(C)cc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000005679566 170127465 /nfs/dbraw/zinc/12/74/65/170127465.db2.gz AEAMSQHGLXAGFN-UHFFFAOYSA-N 0 0 284.315 3.393 40 5 CGBBRN O=[N+]([O-])c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 ZINC000008141543 170320967 /nfs/dbraw/zinc/32/09/67/170320967.db2.gz YWUGCEXQDMDSAH-UHFFFAOYSA-N 0 0 273.248 3.115 40 5 CGBBRN CCCc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)no1 ZINC000008729175 170350195 /nfs/dbraw/zinc/35/01/95/170350195.db2.gz RLFKHMINXNKUPM-UHFFFAOYSA-N 0 0 267.672 3.251 40 5 CGBBRN O=[N+]([O-])c1cccc(-c2ccnn2-c2ccccc2)c1 ZINC000020635947 171268546 /nfs/dbraw/zinc/26/85/46/171268546.db2.gz VYUXJOKDYGEOBD-UHFFFAOYSA-N 0 0 265.272 3.448 40 5 CGBBRN Cc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000039209476 174165633 /nfs/dbraw/zinc/16/56/33/174165633.db2.gz ICTPDKGRILSAJE-UHFFFAOYSA-N 0 0 255.273 3.443 40 5 CGBBRN Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000012398522 280436577 /nfs/dbraw/zinc/43/65/77/280436577.db2.gz HUGYPEPVOJNCFQ-UHFFFAOYSA-N 0 0 251.673 3.051 40 5 CGBBRN Cc1ccn2c(C=O)c(-c3ccc(C)c([N+](=O)[O-])c3)nc2c1 ZINC000036138722 281430069 /nfs/dbraw/zinc/43/00/69/281430069.db2.gz CFRSKULTRCJIEY-UHFFFAOYSA-N 0 0 295.298 3.339 40 5 CGBBRN O=C(Oc1ccccc1/C=C/[N+](=O)[O-])c1ccccc1 ZINC000033666509 344936670 /nfs/dbraw/zinc/93/66/70/344936670.db2.gz MMLRRDQESZXBAQ-ZHACJKMWSA-N 0 0 269.256 3.153 40 5 CGBBRN CCOc1ccc2ncc([N+](=O)[O-])c(Cl)c2c1 ZINC000098061852 345910364 /nfs/dbraw/zinc/91/03/64/345910364.db2.gz LXTAGTFVCSNWFI-UHFFFAOYSA-N 0 0 252.657 3.195 40 5 CGBBRN O=[N+]([O-])c1cn(Cc2c(Cl)cccc2Cl)cn1 ZINC000000037050 368274790 /nfs/dbraw/zinc/27/47/90/368274790.db2.gz HDLZZOPBUWSSJE-UHFFFAOYSA-N 0 0 272.091 3.146 40 5 CGBBRN CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1 ZINC000001657241 368427392 /nfs/dbraw/zinc/42/73/92/368427392.db2.gz XJHLYJDEPGQGSO-UHFFFAOYSA-N 0 0 286.287 3.132 40 5 CGBBRN O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1Cl ZINC000004514634 368548704 /nfs/dbraw/zinc/54/87/04/368548704.db2.gz KXDOSJYWKWOEIS-RWEMILLDSA-N 0 0 294.738 3.167 40 5 CGBBRN CC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1 ZINC000060645092 369590570 /nfs/dbraw/zinc/59/05/70/369590570.db2.gz RJZNJYJTUZYTNN-UHFFFAOYSA-N 0 0 262.309 3.034 40 5 CGBBRN Cc1nc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2o1 ZINC000347990225 378746313 /nfs/dbraw/zinc/74/63/13/378746313.db2.gz BPYWTLYVSVIKDT-UHFFFAOYSA-N 0 0 297.270 3.297 40 5 CGBBRN CCN(CC)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000000292368 169599104 /nfs/dbraw/zinc/59/91/04/169599104.db2.gz YCXCYHOPLQQGAJ-UHFFFAOYSA-N 0 0 288.303 3.337 40 5 CGBBRN O=c1c2sccc2sc2ccc([N+](=O)[O-])cc12 ZINC000001701381 285216219 /nfs/dbraw/zinc/21/62/19/285216219.db2.gz GOIKLKDFDSEHJA-UHFFFAOYSA-N 0 0 263.299 3.384 40 5 CGBBRN O=C1c2ccccc2C[N+]1([O-])c1ccc(Cl)cc1 ZINC000000396961 296440468 /nfs/dbraw/zinc/44/04/68/296440468.db2.gz MOVYGUKRSLLDKU-UHFFFAOYSA-N 0 0 259.692 3.499 40 5 CGBBRN CCCNc1ccc(Br)cc1[N+](=O)[O-] ZINC000020016590 391936939 /nfs/dbraw/zinc/93/69/39/391936939.db2.gz ZLMXCLDWDNMABR-UHFFFAOYSA-N 0 0 259.103 3.179 40 5 CGBBRN O=C(C1=NNC[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004726267 170006662 /nfs/dbraw/zinc/00/66/62/170006662.db2.gz UZLZXBNRZHPDMM-LSDHHAIUSA-N 0 0 295.298 3.396 40 5 CGBBRN COc1ccc(C)cc1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000005793454 170140771 /nfs/dbraw/zinc/14/07/71/170140771.db2.gz ZKDXHSMTAWVMQS-UHFFFAOYSA-N 0 0 271.272 3.143 40 5 CGBBRN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCC1 ZINC000006330215 170192124 /nfs/dbraw/zinc/19/21/24/170192124.db2.gz IQNRGVGGDIXUJP-UHFFFAOYSA-N 0 0 268.700 3.377 40 5 CGBBRN CN(C)C(=S)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000040542505 174323297 /nfs/dbraw/zinc/32/32/97/174323297.db2.gz PXUAWPKMAYHRDU-UHFFFAOYSA-N 0 0 276.317 3.092 40 5 CGBBRN CC(C)C(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1Cl ZINC000072228984 176343649 /nfs/dbraw/zinc/34/36/49/176343649.db2.gz SSGVIOISYBWCGW-UHFFFAOYSA-N 0 0 277.107 3.496 40 5 CGBBRN Cc1ccc2c(ccc(Br)c2[N+](=O)[O-])n1 ZINC000072207233 281136407 /nfs/dbraw/zinc/13/64/07/281136407.db2.gz MLAYXTOLDSSLFW-UHFFFAOYSA-N 0 0 267.082 3.214 40 5 CGBBRN C[C@H]1CCCCN1c1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000073635674 290396555 /nfs/dbraw/zinc/39/65/55/290396555.db2.gz XZTQMWYHZAIPHH-JTQLQIEISA-N 0 0 288.303 3.080 40 5 CGBBRN Cc1cc(=O)cc(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000255190245 301066470 /nfs/dbraw/zinc/06/64/70/301066470.db2.gz VVMIXCJNOPYZOU-UHFFFAOYSA-N 0 0 278.695 3.016 40 5 CGBBRN O=C(Nc1cc(Cl)ccn1)c1ccc(F)c([N+](=O)[O-])c1 ZINC000098175318 185697244 /nfs/dbraw/zinc/69/72/44/185697244.db2.gz CBYLJYQUHWLAER-UHFFFAOYSA-N 0 0 295.657 3.035 40 5 CGBBRN O=[N+]([O-])c1ccc(N2N=N[C@H]3[C@@H]4C[C@@H]([C@H]5CC=C[C@H]45)[C@@H]32)cc1 ZINC000003901029 368523504 /nfs/dbraw/zinc/52/35/04/368523504.db2.gz MZGICHGTRFQXQA-IATJYDTKSA-N 0 0 296.330 3.361 40 5 CGBBRN COc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1 ZINC000016215583 368709814 /nfs/dbraw/zinc/70/98/14/368709814.db2.gz ZVDKLOLBBLQPLV-UHFFFAOYSA-N 0 0 259.261 3.182 40 5 CGBBRN CCCC[C@H](CC)CNC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000057025779 369529848 /nfs/dbraw/zinc/52/98/48/369529848.db2.gz BUDRLEIIQXOEGF-ZDUSSCGKSA-N 0 0 292.379 3.470 40 5 CGBBRN O=C(N[C@H]1CCCc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000005442859 284187121 /nfs/dbraw/zinc/18/71/21/284187121.db2.gz IJXDFNFVODOLNJ-INIZCTEOSA-N 0 0 296.326 3.402 40 5 CGBBRN CC(=O)Oc1ccc2nc3[nH]c4ccccc4c3nc2c1 ZINC000408976578 380024957 /nfs/dbraw/zinc/02/49/57/380024957.db2.gz RPEQHUXHOJOJMT-UHFFFAOYSA-N 0 0 277.283 3.190 40 5 CGBBRN O=C1c2ccccc2-c2cc([N+](=O)[O-])c(Cl)cc21 ZINC000001569609 285018770 /nfs/dbraw/zinc/01/87/70/285018770.db2.gz RIRJJCJZFSFOHX-UHFFFAOYSA-N 0 0 259.648 3.460 40 5 CGBBRN O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO ZINC000001589243 285191111 /nfs/dbraw/zinc/19/11/11/285191111.db2.gz DMTZMRKTFPMXSU-UHFFFAOYSA-N 0 0 257.245 3.029 40 5 CGBBRN O=C1O[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2ccccc21 ZINC000003847751 391918764 /nfs/dbraw/zinc/91/87/64/391918764.db2.gz YCLXZVZSDGHTLG-CQSZACIVSA-N 0 0 269.256 3.049 40 5 CGBBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1F ZINC000005578111 391923444 /nfs/dbraw/zinc/92/34/44/391923444.db2.gz PIVPSDRRRPHHGT-CMDGGOBGSA-N 0 0 286.262 3.386 40 5 CGBBRN Cc1ccccc1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000005089859 170065507 /nfs/dbraw/zinc/06/55/07/170065507.db2.gz PFSMVNVURBFPAC-MDZDMXLPSA-N 0 0 296.326 3.233 40 5 CGBBRN Cc1ccc(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000005268102 170081402 /nfs/dbraw/zinc/08/14/02/170081402.db2.gz KQKMWUHSXSOZBN-UHFFFAOYSA-N 0 0 284.315 3.393 40 5 CGBBRN O=C(Cn1ccc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000006757518 170241338 /nfs/dbraw/zinc/24/13/38/170241338.db2.gz LXSULGUENPVFPP-UHFFFAOYSA-N 0 0 295.298 3.188 40 5 CGBBRN O=C(Cn1ccc2ccccc21)Nc1cccc([N+](=O)[O-])c1 ZINC000006757516 170241378 /nfs/dbraw/zinc/24/13/78/170241378.db2.gz WYKWOPAWFBYEQN-UHFFFAOYSA-N 0 0 295.298 3.188 40 5 CGBBRN O=[N+]([O-])c1cc(Sc2ccccn2)cc([N+](=O)[O-])c1 ZINC000013208281 170539563 /nfs/dbraw/zinc/53/95/63/170539563.db2.gz PMOWPCHLERCDJI-UHFFFAOYSA-N 0 0 277.261 3.049 40 5 CGBBRN CCOC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000039241391 174166925 /nfs/dbraw/zinc/16/69/25/174166925.db2.gz KIBKCNUEUZOFGL-UHFFFAOYSA-N 0 0 261.233 3.032 40 5 CGBBRN Cc1ccc(CNc2ncc(C)cc2[N+](=O)[O-])cc1 ZINC000039956703 174179115 /nfs/dbraw/zinc/17/91/15/174179115.db2.gz ITJGSRUPNUNHFX-UHFFFAOYSA-N 0 0 257.293 3.219 40 5 CGBBRN CCc1c(=O)c2cccc([N+](=O)[O-])c2[nH]c1C(C)C ZINC000685937927 544109874 /nfs/dbraw/zinc/10/98/74/544109874.db2.gz BFPLPUHPKJUZTO-UHFFFAOYSA-N 0 0 260.293 3.122 40 5 CGBBRN CC(C)c1c(=O)c2c(cccc2[N+](=O)[O-])[nH]c1C1CC1 ZINC000685937993 544110180 /nfs/dbraw/zinc/11/01/80/544110180.db2.gz GCGDCGLIHMXUCN-UHFFFAOYSA-N 0 0 272.304 3.437 40 5 CGBBRN CC[C@@H](C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O ZINC000408803463 280111577 /nfs/dbraw/zinc/11/15/77/280111577.db2.gz PERKNAPCBZENDD-LLVKDONJSA-N 0 0 295.338 3.475 40 5 CGBBRN O=C(O[C@H]1Cc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000095611369 185016269 /nfs/dbraw/zinc/01/62/69/185016269.db2.gz MHCARQORFIQGRY-AWEZNQCLSA-N 0 0 269.256 3.049 40 5 CGBBRN CCCCOc1c(C(=O)OC)cc(Cl)cc1[N+](=O)[O-] ZINC000001669860 368429381 /nfs/dbraw/zinc/42/93/81/368429381.db2.gz WJECXPZQHNABIS-UHFFFAOYSA-N 0 0 287.699 3.214 40 5 CGBBRN O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004310056 368542240 /nfs/dbraw/zinc/54/22/40/368542240.db2.gz DKYTXMDJYMJAGI-SBMIAAHKSA-N 0 0 294.738 3.167 40 5 CGBBRN O=C(Nc1cc([N+](=O)[O-])ccc1F)NC1CCCCC1 ZINC000012403337 368611440 /nfs/dbraw/zinc/61/14/40/368611440.db2.gz YOWPHRNWQQITRR-UHFFFAOYSA-N 0 0 281.287 3.188 40 5 CGBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C ZINC000014292017 368680729 /nfs/dbraw/zinc/68/07/29/368680729.db2.gz NTAGUTLZQASFKK-UHFFFAOYSA-N 0 0 286.287 3.164 40 5 CGBBRN O=C(OCc1cccc(F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000072645068 369833575 /nfs/dbraw/zinc/83/35/75/369833575.db2.gz 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CCC1([N+](=O)[O-])COC(c2ccc(C(C)C)cc2)OC1 ZINC000001602775 368423473 /nfs/dbraw/zinc/42/34/73/368423473.db2.gz APGKOHKGOWZYBP-UHFFFAOYSA-N 0 0 279.336 3.281 40 5 CGBBRN CCc1c([N+](=O)[O-])cc(C(C)(C)C)c(OC)c1[N+](=O)[O-] ZINC000001656033 368427841 /nfs/dbraw/zinc/42/78/41/368427841.db2.gz JSHKCXRYLBZBBY-UHFFFAOYSA-N 0 0 282.296 3.372 40 5 CGBBRN Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000003065210 368489414 /nfs/dbraw/zinc/48/94/14/368489414.db2.gz XIWFIFVPJVADRY-UHFFFAOYSA-N 0 0 286.243 3.042 40 5 CGBBRN O=[N+]([O-])c1ccc(-c2csc(Nc3ccccn3)n2)o1 ZINC000013212963 368648248 /nfs/dbraw/zinc/64/82/48/368648248.db2.gz SPGVIIBDOMJNRJ-UHFFFAOYSA-N 0 0 288.288 3.450 40 5 CGBBRN CCc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000226291418 189771338 /nfs/dbraw/zinc/77/13/38/189771338.db2.gz VZJWACYUNUVFFL-UHFFFAOYSA-N 0 0 255.273 3.388 40 5 CGBBRN COC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000057351234 369534756 /nfs/dbraw/zinc/53/47/56/369534756.db2.gz 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ZINC000001712054 368434809 /nfs/dbraw/zinc/43/48/09/368434809.db2.gz QXCMIJOWNYUJSB-IBGZPJMESA-N 0 0 275.329 3.044 40 5 in-vitro CGBBRN Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(C)c1O ZINC000003120937 368492768 /nfs/dbraw/zinc/49/27/68/368492768.db2.gz ITOKMJYGXQAYQE-UHFFFAOYSA-N 0 0 286.287 3.170 40 5 CGBBRN Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000003548046 368513435 /nfs/dbraw/zinc/51/34/35/368513435.db2.gz WISNDHSOVUJUHG-UHFFFAOYSA-N 0 0 270.288 3.464 40 5 CGBBRN COc1ccc2c(c1)C[C@H](c1ccc([N+](=O)[O-])cc1)OC2=O ZINC000003847768 368521106 /nfs/dbraw/zinc/52/11/06/368521106.db2.gz XZZBLLNQLNVZEE-OAHLLOKOSA-N 0 0 299.282 3.058 40 5 CGBBRN O=[N+]([O-])c1ccc(SCc2ccccc2F)nc1 ZINC000159727802 372174013 /nfs/dbraw/zinc/17/40/13/372174013.db2.gz SDXMBCAUJCCKRV-UHFFFAOYSA-N 0 0 264.281 3.421 40 5 CGBBRN Cc1ccc(C(=O)NCC2=CCCCC2)cc1[N+](=O)[O-] ZINC000223381693 376253399 /nfs/dbraw/zinc/25/33/99/376253399.db2.gz QNUMZQBAAXVEPO-UHFFFAOYSA-N 0 0 274.320 3.133 40 5 CGBBRN O=c1oc2c(s1)c1sc(=O)oc1c1ccccc21 ZINC000000134305 285228519 /nfs/dbraw/zinc/22/85/19/285228519.db2.gz IXOOSUMFTRFGHL-UHFFFAOYSA-N 0 0 276.294 3.176 40 5 CGBBRN [O-][n+]1ccn(O)c1-c1c2ccccc2cc2ccccc21 ZINC000006345224 391926185 /nfs/dbraw/zinc/92/61/85/391926185.db2.gz NTHPDXAUHZBPCH-UHFFFAOYSA-N 0 0 276.295 3.332 40 5 CGBBRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004680565 169998169 /nfs/dbraw/zinc/99/81/69/169998169.db2.gz VFAVJEWMCUMXJP-WDMOLILDSA-N 0 0 276.336 3.149 40 5 CGBBRN O=[N+]([O-])c1cccc(CNc2cccc([N+](=O)[O-])c2)c1 ZINC000004905043 170039148 /nfs/dbraw/zinc/03/91/48/170039148.db2.gz HPZWCINBEYAGKS-UHFFFAOYSA-N 0 0 273.248 3.115 40 5 CGBBRN Cc1c(NC(=O)c2cc(F)cc(F)c2)cccc1[N+](=O)[O-] ZINC000008266264 170327315 /nfs/dbraw/zinc/32/73/15/170327315.db2.gz GMHAYLOVIVPKGU-UHFFFAOYSA-N 0 0 292.241 3.434 40 5 CGBBRN COC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000022798953 171399340 /nfs/dbraw/zinc/39/93/40/171399340.db2.gz LHGJLOXCJSZTPI-CMPLNLGQSA-N 0 0 292.335 3.372 40 5 CGBBRN Nc1nc(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000071977531 176307338 /nfs/dbraw/zinc/30/73/38/176307338.db2.gz ZDNJBHHNWRYSJE-UHFFFAOYSA-N 0 0 292.298 3.301 40 5 CGBBRN COc1c([N+](=O)[O-])cc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000001724780 277792226 /nfs/dbraw/zinc/79/22/26/277792226.db2.gz HEBDJHROQOSHDF-UHFFFAOYSA-N 0 0 274.232 3.179 40 5 CGBBRN C[Si](C)(C)CCOCn1ncc2ccc([N+](=O)[O-])cc21 ZINC000199564892 570378041 /nfs/dbraw/zinc/37/80/41/570378041.db2.gz RJTKHXQFZMJTEF-UHFFFAOYSA-N 0 0 293.399 3.257 40 5 CGBBRN CC(C)(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096761843 185111829 /nfs/dbraw/zinc/11/18/29/185111829.db2.gz GISPMEDQPHKJCQ-UHFFFAOYSA-N 0 0 298.342 3.346 40 5 CGBBRN O=C(c1c[nH]c2ccc(F)cc12)c1cccc([N+](=O)[O-])c1 ZINC000199720832 189683341 /nfs/dbraw/zinc/68/33/41/189683341.db2.gz YIBFJGMHBOOWHL-UHFFFAOYSA-N 0 0 284.246 3.446 40 5 CGBBRN COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 ZINC000001562070 368417847 /nfs/dbraw/zinc/41/78/47/368417847.db2.gz MXOKGWUJNGEKBH-UHFFFAOYSA-N 0 0 293.278 3.296 40 5 biogenic,in-vitro CGBBRN OCC(CO)C1c2cccc3ccc4cccc1c4c23 ZINC000001618239 368423751 /nfs/dbraw/zinc/42/37/51/368423751.db2.gz LOJTUXVIMRBCTL-UHFFFAOYSA-N 0 0 264.324 3.039 40 5 CGBBRN O=[N+]([O-])c1cccc(OCCCOc2ccccc2)c1 ZINC000001619313 368424037 /nfs/dbraw/zinc/42/40/37/368424037.db2.gz JCXYOTRMYJMLSI-UHFFFAOYSA-N 0 0 273.288 3.443 40 5 CGBBRN O=[N+]([O-])c1c[nH]c2ncnc(SCc3ccccc3)c12 ZINC000001699647 368432996 /nfs/dbraw/zinc/43/29/96/368432996.db2.gz PFOHLQJEGHIEGY-UHFFFAOYSA-N 0 0 286.316 3.158 40 5 CGBBRN CC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 ZINC000001699672 368433171 /nfs/dbraw/zinc/43/31/71/368433171.db2.gz PZSPJGFZVWSMNC-UHFFFAOYSA-N 0 0 286.287 3.132 40 5 CGBBRN O=[N+]([O-])c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1 ZINC000001738554 368436790 /nfs/dbraw/zinc/43/67/90/368436790.db2.gz ISIFPROLMLZVQO-UHFFFAOYSA-N 0 0 277.283 3.487 40 5 CGBBRN Cc1ccn2c(C=O)c(-c3cccc([N+](=O)[O-])c3)nc2c1 ZINC000004243363 368538526 /nfs/dbraw/zinc/53/85/26/368538526.db2.gz NWMFZNRHKBSATI-UHFFFAOYSA-N 0 0 281.271 3.030 40 5 CGBBRN Cc1cc(C(=O)NC[C@@H](C)c2ccccc2)ccc1[N+](=O)[O-] ZINC000015744947 368700802 /nfs/dbraw/zinc/70/08/02/368700802.db2.gz PSHVGLBTJYOQKC-CYBMUJFWSA-N 0 0 298.342 3.437 40 5 CGBBRN O=[N+]([O-])c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035018426 368991124 /nfs/dbraw/zinc/99/11/24/368991124.db2.gz ANCXYUTYAMHILA-UHFFFAOYSA-N 0 0 273.248 3.115 40 5 CGBBRN O=[N+]([O-])c1ccccc1NCc1ccc(F)c(F)c1 ZINC000037058883 369056309 /nfs/dbraw/zinc/05/63/09/369056309.db2.gz NNMUKOHPCDWHNZ-UHFFFAOYSA-N 0 0 264.231 3.485 40 5 CGBBRN CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000073640188 369863206 /nfs/dbraw/zinc/86/32/06/369863206.db2.gz FTHVWGAQOPYDMM-UHFFFAOYSA-N 0 0 291.259 3.040 40 5 CGBBRN Cc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(C(F)F)n1 ZINC000216903405 376168649 /nfs/dbraw/zinc/16/86/49/376168649.db2.gz WGIQKJOMKUJHPY-UHFFFAOYSA-N 0 0 286.263 3.110 40 5 CGBBRN Cc1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1N ZINC000216925629 376170148 /nfs/dbraw/zinc/17/01/48/376170148.db2.gz ALGVEAKGIXKVHD-UHFFFAOYSA-N 0 0 268.276 3.029 40 5 CGBBRN CCOc1ccc([C@@H](O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000226291527 376350283 /nfs/dbraw/zinc/35/02/83/376350283.db2.gz CCLOHXBDBIOFFO-OAHLLOKOSA-N 0 0 273.288 3.075 40 5 CGBBRN Cc1cn(-c2ccc(F)cc2[N+](=O)[O-])nc1C(F)(F)F ZINC000575441590 377912691 /nfs/dbraw/zinc/91/26/91/377912691.db2.gz FVALYZACMBFTFT-UHFFFAOYSA-N 0 0 289.188 3.247 40 5 CGBBRN CC[C@H](C)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O ZINC000409017043 380025995 /nfs/dbraw/zinc/02/59/95/380025995.db2.gz UYRDVZBTCWARAV-QCCBYXMRSA-N 0 0 296.304 3.023 40 5 CGBBRN O=C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 ZINC000409391635 380029791 /nfs/dbraw/zinc/02/97/91/380029791.db2.gz KITBTXHOSRTWRD-UHFFFAOYSA-N 0 0 299.311 3.404 40 5 CGBBRN O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1Cl ZINC000032152005 285097314 /nfs/dbraw/zinc/09/73/14/285097314.db2.gz RUZCDLMYLTUSGB-UHFFFAOYSA-N 0 0 297.719 3.081 40 5 CGBBRN O=[N+]([O-])c1cccc([N+](=O)[O-])c1NCc1ccccc1 ZINC000004601220 285157065 /nfs/dbraw/zinc/15/70/65/285157065.db2.gz FHRKBOQWIBJPTE-UHFFFAOYSA-N 0 0 273.248 3.115 40 5 CGBBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2c2cc(Cl)ccc12 ZINC000008627895 285199108 /nfs/dbraw/zinc/19/91/08/285199108.db2.gz BBDRLPPQTGPZOL-UHFFFAOYSA-N 0 0 274.663 3.243 40 5 CGBBRN COc1ccc2[nH]cc(C(=O)c3ccccc3[N+](=O)[O-])c2c1 ZINC000199721073 397664685 /nfs/dbraw/zinc/66/46/85/397664685.db2.gz REQMSVXUFPBYNI-UHFFFAOYSA-N 0 0 296.282 3.316 40 5 CGBBRN O=[N+]([O-])c1ccc2[nH]c(Cc3ccccc3)nc2c1 ZINC000005425467 170098014 /nfs/dbraw/zinc/09/80/14/170098014.db2.gz UMWIVOZCYNITGG-UHFFFAOYSA-N 0 0 253.261 3.062 40 5 CGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)NC1CCCCC1 ZINC000006278538 170188043 /nfs/dbraw/zinc/18/80/43/170188043.db2.gz CMRFYXAOINBDBS-UHFFFAOYSA-N 0 0 277.324 3.357 40 5 CGBBRN O=[N+]([O-])c1ccc(CSc2ccc([N+](=O)[O-])cc2)o1 ZINC000006528044 170210693 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279.246 3.189 40 5 CGBBRN O=[N+]([O-])c1ccc2c(c1)-c1cccc([N+](=O)[O-])c1C2 ZINC000003848695 275037729 /nfs/dbraw/zinc/03/77/29/275037729.db2.gz IXWMOXPRNJWKEE-UHFFFAOYSA-N 0 0 256.217 3.074 40 5 CGBBRN C[C@@H]1OC(c2c(Cl)cccc2[N+](=O)[O-])O[C@H]1C ZINC000001591135 278051335 /nfs/dbraw/zinc/05/13/35/278051335.db2.gz KQYZVALQCRXSTA-BQBZGAKWSA-N 0 0 257.673 3.071 40 5 CGBBRN Nc1ccc2cc(Br)ccc2c1[N+](=O)[O-] ZINC000139739247 279702565 /nfs/dbraw/zinc/70/25/65/279702565.db2.gz MQNYSLDYJQCSDS-UHFFFAOYSA-N 0 0 267.082 3.093 40 5 CGBBRN Cc1ccc(-c2nc3ccccn3c2C=O)cc1[N+](=O)[O-] ZINC000036138717 280729275 /nfs/dbraw/zinc/72/92/75/280729275.db2.gz RALORJMXRVETPR-UHFFFAOYSA-N 0 0 281.271 3.030 40 5 CGBBRN Cc1ccc2[nH]c(=O)c3ccccc3c(=O)c2c1Cl ZINC000012462660 281023332 /nfs/dbraw/zinc/02/33/32/281023332.db2.gz OSQCJUCCQDZEPB-UHFFFAOYSA-N 0 0 271.703 3.003 40 5 CGBBRN Cc1cccc(CCCNC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000010110604 344875599 /nfs/dbraw/zinc/87/55/99/344875599.db2.gz 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257.289 3.293 40 5 CGBBRN O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc(F)cc2F ZINC000001602361 285015300 /nfs/dbraw/zinc/01/53/00/285015300.db2.gz RJOVHGLQVOGJJR-UHFFFAOYSA-N 0 0 261.183 3.084 40 5 CGBBRN O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1 ZINC000095832004 285097473 /nfs/dbraw/zinc/09/74/73/285097473.db2.gz KXXIUGHYTQVIRG-UHFFFAOYSA-N 0 0 289.203 3.078 40 5 CGBBRN CCCOc1cc(Cl)c(C(=O)OCC)cc1[N+](=O)[O-] ZINC000225726381 256700233 /nfs/dbraw/zinc/70/02/33/256700233.db2.gz ISTJURLCBZQQJJ-UHFFFAOYSA-N 0 0 287.699 3.214 40 5 CGBBRN Nc1c(Cl)cc([N+](=O)[O-])c(Cl)c1Br ZINC000045891415 391989320 /nfs/dbraw/zinc/98/93/20/391989320.db2.gz MVNFLMCBNVDZNS-UHFFFAOYSA-N 0 0 285.912 3.246 40 5 CGBBRN O=[N+]([O-])c1ccc(Cl)c(/C=C\c2cnccn2)c1 ZINC000005119136 170067548 /nfs/dbraw/zinc/06/75/48/170067548.db2.gz PCBRISZSUULSAM-UPHRSURJSA-N 0 0 261.668 3.209 40 5 CGBBRN Cc1cccc(NC(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000005710969 170131815 /nfs/dbraw/zinc/13/18/15/170131815.db2.gz 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