smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1 ZINC000000075835 383823220 /nfs/dbraw/zinc/82/32/20/383823220.db2.gz WRUVTYDQVPMYDZ-UHFFFAOYSA-N 0 0 237.306 3.290 10 5 BGBERN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=O)o1 ZINC000000226480 177877025 /nfs/dbraw/zinc/87/70/25/177877025.db2.gz PQLCYMTYODNMDJ-UHFFFAOYSA-N 0 0 245.234 3.284 10 5 BGBERN NC(=O)c1c2ccccc2cc2ccccc21 ZINC000000409319 181287397 /nfs/dbraw/zinc/28/73/97/181287397.db2.gz QHWJYCGQHFPQCA-UHFFFAOYSA-N 0 0 221.259 3.092 10 5 BGBERN Cc1cc(C)c2c(N)c3cc(F)ccc3nc2n1 ZINC000000411564 383866463 /nfs/dbraw/zinc/86/64/63/383866463.db2.gz IONUJCUELBLOCX-UHFFFAOYSA-N 0 0 241.269 3.121 10 5 BGBERN c1ccc2c(c1)ncc1cc3c(cc12)OCO3 ZINC000000900861 183455740 /nfs/dbraw/zinc/45/57/40/183455740.db2.gz RFILRSDHWIIIMN-UHFFFAOYSA-N 0 0 223.231 3.117 10 5 biogenic,in-vitro BGBERN O=[N+]([O-])c1cccc2nc(-c3ccccc3)[nH]c21 ZINC000001508911 355897307 /nfs/dbraw/zinc/89/73/07/355897307.db2.gz HRAGTSPOYPGEHP-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)cc2c1 ZINC000001518986 368639436 /nfs/dbraw/zinc/63/94/36/368639436.db2.gz YUVFXHZWGFPQTG-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN Cc1nc2cc3ccccc3cc2nc1C ZINC000001592862 180087555 /nfs/dbraw/zinc/08/75/55/180087555.db2.gz GPPVGTZJPHBRAH-UHFFFAOYSA-N 0 0 208.264 3.400 10 5 BGBERN O=c1oc2cc(F)ccc2c2ccccc12 ZINC000001599682 361653362 /nfs/dbraw/zinc/65/33/62/361653362.db2.gz CDCMQVVBRZVPCZ-UHFFFAOYSA-N 0 0 214.195 3.085 10 5 BGBERN Cc1c2cc(Cl)ccc2oc1[N+](=O)[O-] ZINC000001688690 357133981 /nfs/dbraw/zinc/13/39/81/357133981.db2.gz MIOVLWAREAVVGN-UHFFFAOYSA-N 0 0 211.604 3.303 10 5 BGBERN O=[N+]([O-])c1cc2cc(Br)ccc2o1 ZINC000001688691 357134379 /nfs/dbraw/zinc/13/43/79/357134379.db2.gz DGDCGRHRZISVAR-UHFFFAOYSA-N 0 0 242.028 3.104 10 5 BGBERN COc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000001690482 175211737 /nfs/dbraw/zinc/21/17/37/175211737.db2.gz XBTYFXIQZXIKCH-UHFFFAOYSA-N 0 0 241.246 3.175 10 5 BGBERN O=[N+]([O-])c1ccccc1[C@@H]1ON1C1CCCCC1 ZINC000001705851 368685957 /nfs/dbraw/zinc/68/59/57/368685957.db2.gz CUOXBZFFEWUTLQ-LSLKUGRBSA-N 0 0 248.282 3.173 10 5 BGBERN Cc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000001851834 398119161 /nfs/dbraw/zinc/11/91/61/398119161.db2.gz YHVBSCDYFOVQPZ-UHFFFAOYSA-N 0 0 225.247 3.474 10 5 BGBERN O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1O2 ZINC000002007870 182941342 /nfs/dbraw/zinc/94/13/42/182941342.db2.gz PBIXRFKWYPNCAB-UHFFFAOYSA-N 0 0 229.191 3.493 10 5 BGBERN O=c1oc2cc3occc3cc2c2ccncc12 ZINC000002021315 383944022 /nfs/dbraw/zinc/94/40/22/383944022.db2.gz PMLPQOIOSQFFPW-UHFFFAOYSA-N 0 0 237.214 3.087 10 5 in-vitro BGBERN Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1 ZINC000002243483 181758743 /nfs/dbraw/zinc/75/87/43/181758743.db2.gz DODALEWEFUJNPP-UHFFFAOYSA-N 0 0 246.291 3.328 10 5 BGBERN C/C(=C\c1ccc(C(C)C)cc1)[N+](=O)[O-] ZINC000002244059 368137599 /nfs/dbraw/zinc/13/75/99/368137599.db2.gz VLEXQFFBOYDGJH-CSKARUKUSA-N 0 0 205.257 3.448 10 5 BGBERN C/C(=C\c1c(C)cc(C)cc1C)[N+](=O)[O-] ZINC000002244107 187245337 /nfs/dbraw/zinc/24/53/37/187245337.db2.gz CILKZWLODIJOFN-YRNVUSSQSA-N 0 0 205.257 3.249 10 5 BGBERN O=C(Cc1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000002392955 182045433 /nfs/dbraw/zinc/04/54/33/182045433.db2.gz IJNXRSCUFZVFKK-UHFFFAOYSA-N 0 0 241.246 3.020 10 5 BGBERN CCCCCC(=O)Oc1ccccc1[N+](=O)[O-] ZINC000002516158 371566219 /nfs/dbraw/zinc/56/62/19/371566219.db2.gz UUEMXDASIVKXFW-UHFFFAOYSA-N 0 0 237.255 3.081 10 5 BGBERN O=[N+]([O-])CCc1cccc(Oc2ccccc2)c1 ZINC000002519242 371126910 /nfs/dbraw/zinc/12/69/10/371126910.db2.gz WICPADPFTAYYLR-UHFFFAOYSA-N 0 0 243.262 3.298 10 5 BGBERN O=[N+]([O-])CCc1ccc(Oc2ccccc2)cc1 ZINC000002519243 371125727 /nfs/dbraw/zinc/12/57/27/371125727.db2.gz ZAKKRXATXBORAU-UHFFFAOYSA-N 0 0 243.262 3.298 10 5 BGBERN O=[N+]([O-])c1cccc(-c2ccccc2[N+](=O)[O-])c1 ZINC000002556288 371581772 /nfs/dbraw/zinc/58/17/72/371581772.db2.gz FMHCZXFBIPODBJ-UHFFFAOYSA-N 0 0 244.206 3.170 10 5 BGBERN O=[N+]([O-])c1cccnc1Nc1ccccc1Cl ZINC000003921343 372089254 /nfs/dbraw/zinc/08/92/54/372089254.db2.gz VAHCZENGIJEIGA-UHFFFAOYSA-N 0 0 249.657 3.387 10 5 BGBERN CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004183230 343264336 /nfs/dbraw/zinc/26/43/36/343264336.db2.gz CQWOAHWBXWSXHN-UHFFFAOYSA-N 0 0 248.204 3.436 10 5 BGBERN CC(C)(C)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000004293895 166639176 /nfs/dbraw/zinc/63/91/76/166639176.db2.gz ADGFDYKYRZVRQG-UHFFFAOYSA-N 0 0 228.679 3.459 10 5 BGBERN O=[N+]([O-])c1ccccc1[C@H]1ON1C1CCCCC1 ZINC000005004803 368994475 /nfs/dbraw/zinc/99/44/75/368994475.db2.gz CUOXBZFFEWUTLQ-KWCCSABGSA-N 0 0 248.282 3.173 10 5 BGBERN O=[N+]([O-])c1ccc(/C=C/c2cccnc2)cc1 ZINC000005161967 369005440 /nfs/dbraw/zinc/00/54/40/369005440.db2.gz YPRDMJYMSUFTLX-ONEGZZNKSA-N 0 0 226.235 3.160 10 5 BGBERN CC(=O)Nc1ccc2cc3ccccc3nc2c1 ZINC000005313786 384109158 /nfs/dbraw/zinc/10/91/58/384109158.db2.gz AOFMKIDPLZIMSQ-UHFFFAOYSA-N 0 0 236.274 3.346 10 5 BGBERN Cn1nc2c(n1)c1ccccc1c1ccccc21 ZINC000005425361 180808435 /nfs/dbraw/zinc/80/84/35/180808435.db2.gz GDIWYCVBLDFBHY-UHFFFAOYSA-N 0 0 233.274 3.275 10 5 BGBERN Cc1cccc2c1[nH]c1c(C)cccc1c2=O ZINC000005504130 342764784 /nfs/dbraw/zinc/76/47/84/342764784.db2.gz IPMHCQFTSZAVDA-UHFFFAOYSA-N 0 0 223.275 3.298 10 5 BGBERN CCCCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000005645584 168628098 /nfs/dbraw/zinc/62/80/98/168628098.db2.gz ILKFODBLFGFPLG-UHFFFAOYSA-N 0 0 236.271 3.032 10 5 BGBERN O=Cc1ccc(-c2ccc([N+](=O)[O-])s2)s1 ZINC000005770707 182865764 /nfs/dbraw/zinc/86/57/64/182865764.db2.gz AHNXQTIZPFQOKU-UHFFFAOYSA-N 0 0 239.277 3.197 10 5 BGBERN COc1ccc2ccccc2c1/C=C\[N+](=O)[O-] ZINC000006009426 175225985 /nfs/dbraw/zinc/22/59/85/175225985.db2.gz WZPDPCQRXRVFIK-HJWRWDBZSA-N 0 0 229.235 3.096 10 5 BGBERN O[C@@H]1c2cccc3ccc4cccc(c4c32)[C@@H]1O ZINC000006094871 560205225 /nfs/dbraw/zinc/20/52/25/560205225.db2.gz NIUGQCSXPHANNG-IYBDPMFKSA-N 0 0 236.270 3.073 10 5 in-vitro BGBERN O[C@H]1c2cccc3ccc4cccc(c4c32)[C@@H]1O ZINC000006094873 560205253 /nfs/dbraw/zinc/20/52/53/560205253.db2.gz NIUGQCSXPHANNG-HOTGVXAUSA-N 0 0 236.270 3.073 10 5 in-vitro BGBERN O=[N+]([O-])c1ccc(/C=C\c2ccccc2O)cc1 ZINC000006102204 355863999 /nfs/dbraw/zinc/86/39/99/355863999.db2.gz WYCLPRAZRCOITO-YVMONPNESA-N 0 0 241.246 3.471 10 5 BGBERN O=[N+]([O-])c1cccc2c1-c1ccccc1C2 ZINC000006116903 357406604 /nfs/dbraw/zinc/40/66/04/357406604.db2.gz CYYBQMPZHMAEGT-UHFFFAOYSA-N 0 0 211.220 3.166 10 5 BGBERN O=[N+]([O-])c1cccc2c1Cc1ccccc1-2 ZINC000006116914 369030916 /nfs/dbraw/zinc/03/09/16/369030916.db2.gz BEFAQJJPFPNXIG-UHFFFAOYSA-N 0 0 211.220 3.166 10 5 BGBERN O=[N+]([O-])c1cccc2c1Oc1ccccc1O2 ZINC000006117430 369031027 /nfs/dbraw/zinc/03/10/27/369031027.db2.gz VAQRAWXEWFTEQC-UHFFFAOYSA-N 0 0 229.191 3.493 10 5 BGBERN O=[N+]([O-])c1cccc2[nH]c3ccccc3c21 ZINC000006117814 355873888 /nfs/dbraw/zinc/87/38/88/355873888.db2.gz MQVWPHWBMNOCAT-UHFFFAOYSA-N 0 0 212.208 3.229 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCC1 ZINC000006268115 178270613 /nfs/dbraw/zinc/27/06/13/178270613.db2.gz TUVMOJOIMPRQRK-UHFFFAOYSA-N 0 0 248.282 3.032 10 5 BGBERN Cc1ccc(NC(=O)C2CCCC2)c([N+](=O)[O-])c1 ZINC000006272366 178721014 /nfs/dbraw/zinc/72/10/14/178721014.db2.gz JKUXKCAYDASGJZ-UHFFFAOYSA-N 0 0 248.282 3.032 10 5 BGBERN O=c1cc2oc3ccccc3nc-2c2ccccc12 ZINC000006283449 342775827 /nfs/dbraw/zinc/77/58/27/342775827.db2.gz LXARMRGJFVAFPR-UHFFFAOYSA-N 0 0 247.253 3.446 10 5 BGBERN Cc1ccc2c(c1)oc1ccccc1c2=O ZINC000006523013 342778748 /nfs/dbraw/zinc/77/87/48/342778748.db2.gz QTKFCVKEYDZYAC-UHFFFAOYSA-N 0 0 210.232 3.255 10 5 BGBERN O=[N+]([O-])c1c[nH]cc1-c1cccc(Cl)c1 ZINC000006534914 187241538 /nfs/dbraw/zinc/24/15/38/187241538.db2.gz XZJNSAFDXLCUJA-UHFFFAOYSA-N 0 0 222.631 3.243 10 5 BGBERN O=c1c(Cl)c2[nH]ccnc-2c2ccccc12 ZINC000006576222 384157978 /nfs/dbraw/zinc/15/79/78/384157978.db2.gz UZIIBWHVCILJDK-UHFFFAOYSA-N 0 0 230.654 3.142 10 5 BGBERN Cc1ccc(Nc2ncccc2[N+](=O)[O-])c(C)c1 ZINC000007185666 350088720 /nfs/dbraw/zinc/08/87/20/350088720.db2.gz BPLLINLNURNMJJ-UHFFFAOYSA-N 0 0 243.266 3.350 10 5 BGBERN COc1cccc(Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000007276277 175280820 /nfs/dbraw/zinc/28/08/20/175280820.db2.gz AOLOGBAMGFGMHD-UHFFFAOYSA-N 0 0 244.250 3.347 10 5 BGBERN COc1cccc(Oc2ccccc2[N+](=O)[O-])c1 ZINC000008177814 342828457 /nfs/dbraw/zinc/82/84/57/342828457.db2.gz AULPIOKBSAXCAB-UHFFFAOYSA-N 0 0 245.234 3.396 10 5 BGBERN O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)cc1 ZINC000008419013 182938031 /nfs/dbraw/zinc/93/80/31/182938031.db2.gz VFFBUUIATYUJSZ-UHFFFAOYSA-N 0 0 230.223 3.044 10 5 BGBERN Clc1c2ccccc2nc2ncccc12 ZINC000008436571 372715510 /nfs/dbraw/zinc/71/55/10/372715510.db2.gz VCHDNCIBYSGUJC-UHFFFAOYSA-N 0 0 214.655 3.436 10 5 BGBERN Cc1cc(Cl)c2cccc([N+](=O)[O-])c2n1 ZINC000008549020 178062064 /nfs/dbraw/zinc/06/20/64/178062064.db2.gz VJQVEHIJBHZXEV-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN O=[N+]([O-])c1cccc2c1ccc1cccnc12 ZINC000013283784 343075382 /nfs/dbraw/zinc/07/53/82/343075382.db2.gz QWHPTOSGIJAANA-UHFFFAOYSA-N 0 0 224.219 3.296 10 5 BGBERN Cc1nc2ccc3c(Cl)cccc3c2c(=O)[nH]1 ZINC000013832475 180100384 /nfs/dbraw/zinc/10/03/84/180100384.db2.gz AMXPLCJGGVZZLX-UHFFFAOYSA-N 0 0 244.681 3.038 10 5 BGBERN Cc1nc2ccc3ccc(Cl)cc3c2c(=O)[nH]1 ZINC000013832479 180099656 /nfs/dbraw/zinc/09/96/56/180099656.db2.gz AAIOJDBWRIXHON-UHFFFAOYSA-N 0 0 244.681 3.038 10 5 BGBERN O=[N+]([O-])c1cccc(Sc2ccc(O)cc2)c1 ZINC000013839435 188106013 /nfs/dbraw/zinc/10/60/13/188106013.db2.gz SAAWTLWTDLCPEO-UHFFFAOYSA-N 0 0 247.275 3.452 10 5 BGBERN COc1cc(O)c2c(ccc3cc(O)ccc32)c1 ZINC000014651048 560224035 /nfs/dbraw/zinc/22/40/35/560224035.db2.gz SNBOOLAIFKFRFC-UHFFFAOYSA-N 0 0 240.258 3.413 10 5 biogenic,in-vitro BGBERN O=[N+]([O-])c1ccccc1-c1c[nH]cc1Cl ZINC000014684484 182947605 /nfs/dbraw/zinc/94/76/05/182947605.db2.gz LYGHLLPOXFAOOC-UHFFFAOYSA-N 0 0 222.631 3.243 10 5 BGBERN c1ccc2c(c1)[nH]c1c2nnc2ccccc12 ZINC000014970145 384982917 /nfs/dbraw/zinc/98/29/17/384982917.db2.gz INIUTIRISOYVHA-UHFFFAOYSA-N 0 0 219.247 3.264 10 5 BGBERN O=c1[nH]c2nc3ccccc3cc2c2ccccc12 ZINC000016955461 343389892 /nfs/dbraw/zinc/38/98/92/343389892.db2.gz IKBLNVMLGHXGLE-UHFFFAOYSA-N 0 0 246.269 3.230 10 5 BGBERN Cc1cccc(C)c1Oc1ccc([N+](=O)[O-])cn1 ZINC000019651539 179048724 /nfs/dbraw/zinc/04/87/24/179048724.db2.gz MVNSRPAQFQYAIQ-UHFFFAOYSA-N 0 0 244.250 3.399 10 5 BGBERN Nc1cccc(Nc2ccc(F)cc2[N+](=O)[O-])c1 ZINC000019868847 181745835 /nfs/dbraw/zinc/74/58/35/181745835.db2.gz BOIPJIXGBMMGEL-UHFFFAOYSA-N 0 0 247.229 3.060 10 5 BGBERN CCCSc1ccc(C(C)=O)cc1[N+](=O)[O-] ZINC000019871664 169340997 /nfs/dbraw/zinc/34/09/97/169340997.db2.gz BTTQIZZQHWSQHJ-UHFFFAOYSA-N 0 0 239.296 3.300 10 5 BGBERN CC(C)[C@@H](C)Nc1ccc([N+](=O)[O-])cc1F ZINC000020523540 167386422 /nfs/dbraw/zinc/38/64/22/167386422.db2.gz SWCLPWNJVSUCMT-MRVPVSSYSA-N 0 0 226.251 3.190 10 5 BGBERN CC(C)[C@H](C)Nc1ccc([N+](=O)[O-])cc1F ZINC000020523541 383881247 /nfs/dbraw/zinc/88/12/47/383881247.db2.gz SWCLPWNJVSUCMT-QMMMGPOBSA-N 0 0 226.251 3.190 10 5 BGBERN C[C@@H](NCc1ccco1)c1ccccc1[N+](=O)[O-] ZINC000020525876 371288577 /nfs/dbraw/zinc/28/85/77/371288577.db2.gz XUTAEUMDWZHGRP-SNVBAGLBSA-N 0 0 246.266 3.039 10 5 BGBERN C[C@H](NCc1ccco1)c1ccccc1[N+](=O)[O-] ZINC000020525877 388774599 /nfs/dbraw/zinc/77/45/99/388774599.db2.gz XUTAEUMDWZHGRP-JTQLQIEISA-N 0 0 246.266 3.039 10 5 BGBERN Cc1ccc([C@@H](C)Nc2ncccc2[N+](=O)[O-])o1 ZINC000020669763 388779487 /nfs/dbraw/zinc/77/94/87/388779487.db2.gz DPDBKSAVAZMGGB-SECBINFHSA-N 0 0 247.254 3.064 10 5 BGBERN Cc1ccc([C@H](C)Nc2ncccc2[N+](=O)[O-])o1 ZINC000020669764 178901421 /nfs/dbraw/zinc/90/14/21/178901421.db2.gz DPDBKSAVAZMGGB-VIFPVBQESA-N 0 0 247.254 3.064 10 5 BGBERN COc1ccc(NCCC(C)C)c([N+](=O)[O-])c1 ZINC000021020810 175150297 /nfs/dbraw/zinc/15/02/97/175150297.db2.gz IHBHQNUBELRZPQ-UHFFFAOYSA-N 0 0 238.287 3.061 10 5 BGBERN CCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000021062631 169295213 /nfs/dbraw/zinc/29/52/13/169295213.db2.gz RALAMTNETYMHGZ-UHFFFAOYSA-N 0 0 214.652 3.070 10 5 BGBERN CCCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000021813586 169294705 /nfs/dbraw/zinc/29/47/05/169294705.db2.gz IXLFHIBJAPTOBM-UHFFFAOYSA-N 0 0 214.652 3.070 10 5 BGBERN Cc1cc2cccc([N+](=O)[O-])c2cc1C ZINC000021984362 178297800 /nfs/dbraw/zinc/29/78/00/178297800.db2.gz MMSHZTSNVZLZSK-UHFFFAOYSA-N 0 0 201.225 3.365 10 5 BGBERN COc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000021999339 175284642 /nfs/dbraw/zinc/28/46/42/175284642.db2.gz NUMQJEXQGBLYIU-UHFFFAOYSA-N 0 0 245.234 3.396 10 5 BGBERN COc1ccc(-c2ccccc2)c([N+](=O)[O-])c1 ZINC000022003725 175035287 /nfs/dbraw/zinc/03/52/87/175035287.db2.gz NJWRQRNSXPDHMJ-UHFFFAOYSA-N 0 0 229.235 3.270 10 5 BGBERN COC(=O)c1c2ccccc2nc2ccccc21 ZINC000022062497 384725802 /nfs/dbraw/zinc/72/58/02/384725802.db2.gz PGWHWYBRRVQFCI-UHFFFAOYSA-N 0 0 237.258 3.175 10 5 in-vitro BGBERN C[C@@H](Nc1ncccc1[N+](=O)[O-])c1cccs1 ZINC000022500614 175938014 /nfs/dbraw/zinc/93/80/14/175938014.db2.gz JZLYTFTWVVWWHJ-MRVPVSSYSA-N 0 0 249.295 3.224 10 5 BGBERN C[C@@H](Nc1ccc([N+](=O)[O-])cn1)c1cccs1 ZINC000022804488 342809318 /nfs/dbraw/zinc/80/93/18/342809318.db2.gz CXCFRLOCNRSOLK-MRVPVSSYSA-N 0 0 249.295 3.224 10 5 BGBERN C[C@H](Nc1ccc([N+](=O)[O-])cn1)c1cccs1 ZINC000022804494 176934210 /nfs/dbraw/zinc/93/42/10/176934210.db2.gz CXCFRLOCNRSOLK-QMMMGPOBSA-N 0 0 249.295 3.224 10 5 BGBERN C[C@H](Nc1ncccc1[N+](=O)[O-])c1cccs1 ZINC000024153548 176940394 /nfs/dbraw/zinc/94/03/94/176940394.db2.gz JZLYTFTWVVWWHJ-QMMMGPOBSA-N 0 0 249.295 3.224 10 5 BGBERN Cc1cccc2cc3cccc(N)c3nc12 ZINC000027554586 179228005 /nfs/dbraw/zinc/22/80/05/179228005.db2.gz ZFZRVLUIIOMQGO-UHFFFAOYSA-N 0 0 208.264 3.279 10 5 BGBERN O=c1ccc2nc3cc(Cl)ccc3[nH]c-2c1 ZINC000028113943 183286785 /nfs/dbraw/zinc/28/67/85/183286785.db2.gz BYOQRPMUVPEAPF-UHFFFAOYSA-N 0 0 230.654 3.142 10 5 BGBERN Cc1cc(-c2cc([N+](=O)[O-])ccc2F)cc(C)n1 ZINC000028761197 371649479 /nfs/dbraw/zinc/64/94/79/371649479.db2.gz FQVZBJHQWSJCQM-UHFFFAOYSA-N 0 0 246.241 3.413 10 5 BGBERN O=c1[nH]ccc2ccc3ccc(Cl)cc3c21 ZINC000028955758 182976829 /nfs/dbraw/zinc/97/68/29/182976829.db2.gz XSQDWQSZUGGKPF-UHFFFAOYSA-N 0 0 229.666 3.335 10 5 in-vivo BGBERN Cn1cnc2c1ccc1c3ccccc3[nH]c12 ZINC000029472609 180776469 /nfs/dbraw/zinc/77/64/69/180776469.db2.gz IVCANFWWMQEZLF-UHFFFAOYSA-N 0 0 221.263 3.208 10 5 BGBERN COc1ccc2nc3ccccc3cc2c1 ZINC000031623050 345590995 /nfs/dbraw/zinc/59/09/95/345590995.db2.gz NOIQZLIGXCQSEV-UHFFFAOYSA-N 0 0 209.248 3.397 10 5 BGBERN C[C@]12CC3CC([N+](=O)[O-])(C1)C[C@@](C)(C3)C2 ZINC000032202551 176549246 /nfs/dbraw/zinc/54/92/46/176549246.db2.gz FUZZFPVZJGQAKD-WSVSKBAQSA-N 0 0 209.289 3.012 10 5 BGBERN O=Cc1c2ccccc2nc2ccc(F)cc12 ZINC000032254725 345760467 /nfs/dbraw/zinc/76/04/67/345760467.db2.gz JEIFQEMKOXWTLT-UHFFFAOYSA-N 0 0 225.222 3.340 10 5 BGBERN Cn1c(=O)oc2c1c1ccccc1c1ccccc21 ZINC000032265269 345760620 /nfs/dbraw/zinc/76/06/20/345760620.db2.gz GPKCDOMIQCTXED-UHFFFAOYSA-N 0 0 249.269 3.438 10 5 BGBERN CN(C)/C=C\c1ccc2ccccc2c1[N+](=O)[O-] ZINC000033337051 172351914 /nfs/dbraw/zinc/35/19/14/172351914.db2.gz ADLFDROCPXPTRU-KTKRTIGZSA-N 0 0 242.278 3.280 10 5 BGBERN O=Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000033427630 182870626 /nfs/dbraw/zinc/87/06/26/182870626.db2.gz ISCXTQCSUUHIGZ-UHFFFAOYSA-N 0 0 227.219 3.074 10 5 BGBERN CC(C)c1ccc2cccc([N+](=O)[O-])c2n1 ZINC000033488412 345800909 /nfs/dbraw/zinc/80/09/09/345800909.db2.gz DTCQTRSGVRTWRL-UHFFFAOYSA-N 0 0 216.240 3.266 10 5 BGBERN Cc1cc(-c2cccc([N+](=O)[O-])c2)cc(C)n1 ZINC000033506531 343256300 /nfs/dbraw/zinc/25/63/00/343256300.db2.gz FTWIJYIVFAWSLZ-UHFFFAOYSA-N 0 0 228.251 3.274 10 5 BGBERN Cc1nc2ccccc2c2ccc(O)cc12 ZINC000033645710 180101453 /nfs/dbraw/zinc/10/14/53/180101453.db2.gz MDQHWRNXEBNNRC-UHFFFAOYSA-N 0 0 209.248 3.402 10 5 BGBERN Clc1cnc2cc3ccccc3cc2n1 ZINC000034049989 180598263 /nfs/dbraw/zinc/59/82/63/180598263.db2.gz ABFZHHXJGWKYTN-UHFFFAOYSA-N 0 0 214.655 3.436 10 5 BGBERN CC(C)(Cc1ccc2ccccc2c1)[N+](=O)[O-] ZINC000034050149 187257747 /nfs/dbraw/zinc/25/77/47/187257747.db2.gz UOPSIIWJYNGUMB-UHFFFAOYSA-N 0 0 229.279 3.438 10 5 BGBERN O=[N+]([O-])c1cc2cc(Cl)ccc2nc1Cl ZINC000034066889 346187211 /nfs/dbraw/zinc/18/72/11/346187211.db2.gz DNZXTVFJLWQIRG-UHFFFAOYSA-N 0 0 243.049 3.450 10 5 BGBERN O=[N+]([O-])c1oc2ccccc2c1Br ZINC000034077577 182962192 /nfs/dbraw/zinc/96/21/92/182962192.db2.gz QFZFJTOHSKTXGK-UHFFFAOYSA-N 0 0 242.028 3.104 10 5 BGBERN COc1ccc2c(c1)ccc1ccccc1c2=O ZINC000034082116 345816485 /nfs/dbraw/zinc/81/64/85/345816485.db2.gz WGDWRKWHFLZCCL-UHFFFAOYSA-N 0 0 236.270 3.362 10 5 BGBERN COC(=O)c1cc2c3ccccc3c3cccc1n23 ZINC000034085894 346192063 /nfs/dbraw/zinc/19/20/63/346192063.db2.gz YFNUJPQGVQPYAD-UHFFFAOYSA-N 0 0 249.269 3.470 10 5 BGBERN O=c1c2ccccc2sc2c(O)cccc12 ZINC000034101653 345817064 /nfs/dbraw/zinc/81/70/64/345817064.db2.gz MFZQDMVFXIZESQ-UHFFFAOYSA-N 0 0 228.272 3.120 10 5 BGBERN O=[N+]([O-])c1ccc(/C=C/c2ccco2)cc1 ZINC000034116737 350171441 /nfs/dbraw/zinc/17/14/41/350171441.db2.gz OHQPZKWXDAHYRR-VMPITWQZSA-N 0 0 215.208 3.358 10 5 BGBERN Cc1cnc2c(cccc2[N+](=O)[O-])c1Cl ZINC000034146351 350463228 /nfs/dbraw/zinc/46/32/28/350463228.db2.gz YRUFLKLHMSXDSQ-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN O=[N+]([O-])c1cccc(-c2ccc(Cl)nc2)c1 ZINC000034182207 346217000 /nfs/dbraw/zinc/21/70/00/346217000.db2.gz CFJONZPCZDQKCT-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN O=[N+]([O-])c1cc(Cl)ccc1-c1ccccn1 ZINC000034188710 346216964 /nfs/dbraw/zinc/21/69/64/346216964.db2.gz JHOHINXXFPZQLM-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN O=c1[nH]c2ccccc2c2c3ccccc3oc21 ZINC000034310572 345820706 /nfs/dbraw/zinc/82/07/06/345820706.db2.gz AYNSRZJHEZHDQQ-UHFFFAOYSA-N 0 0 235.242 3.428 10 5 BGBERN CC(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000034415307 345828430 /nfs/dbraw/zinc/82/84/30/345828430.db2.gz MLSNTEKQSZOECZ-UHFFFAOYSA-N 0 0 204.229 3.200 10 5 BGBERN O=[N+]([O-])c1cccc(/C=C(\F)Br)c1 ZINC000034429029 538953770 /nfs/dbraw/zinc/95/37/70/538953770.db2.gz USDFQQJBLXMYBZ-YVMONPNESA-N 0 0 246.035 3.258 10 5 BGBERN O=[N+]([O-])c1cc(-c2ccccc2)cnc1Cl ZINC000034432776 188540107 /nfs/dbraw/zinc/54/01/07/188540107.db2.gz RFNQHYDDDGNGSM-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN COc1ccc(-c2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000034435122 345833505 /nfs/dbraw/zinc/83/35/05/345833505.db2.gz MXFZNWJJUITGAC-UHFFFAOYSA-N 0 0 247.225 3.410 10 5 BGBERN CC(C)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000034452529 167145738 /nfs/dbraw/zinc/14/57/38/167145738.db2.gz RWVJQUQJUJYZOK-UHFFFAOYSA-N 0 0 214.652 3.069 10 5 BGBERN CCCNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000034456380 169294623 /nfs/dbraw/zinc/29/46/23/169294623.db2.gz ATSZMTJETDOTTK-UHFFFAOYSA-N 0 0 248.204 3.436 10 5 BGBERN O=[N+]([O-])c1cccc(Oc2cccc(O)c2)c1 ZINC000034475340 345835224 /nfs/dbraw/zinc/83/52/24/345835224.db2.gz JVEOWKOBSCSZOZ-UHFFFAOYSA-N 0 0 231.207 3.093 10 5 BGBERN COc1ccccc1-c1ccc(F)c([N+](=O)[O-])c1 ZINC000034507695 345829987 /nfs/dbraw/zinc/82/99/87/345829987.db2.gz FAPIBOYLMCVQRF-UHFFFAOYSA-N 0 0 247.225 3.410 10 5 BGBERN CC(C)Nc1c(Cl)cccc1[N+](=O)[O-] ZINC000034520830 167141813 /nfs/dbraw/zinc/14/18/13/167141813.db2.gz PKTCQLKXVWUBFH-UHFFFAOYSA-N 0 0 214.652 3.069 10 5 BGBERN O=[N+]([O-])c1ccc(/C=C/C(F)(F)F)cc1 ZINC000034569376 350472100 /nfs/dbraw/zinc/47/21/00/350472100.db2.gz WGVJEEXBVPTTFU-AATRIKPKSA-N 0 0 217.146 3.170 10 5 BGBERN O=c1c2ccccc2nc2c3ccccc3ccn12 ZINC000034578954 345832868 /nfs/dbraw/zinc/83/28/68/345832868.db2.gz SMFBQRUMAKSTSI-UHFFFAOYSA-N 0 0 246.269 3.001 10 5 BGBERN O=[N+]([O-])c1ccc2c(c1)C(C1CCCC1)=NCC2 ZINC000034584294 345834034 /nfs/dbraw/zinc/83/40/34/345834034.db2.gz JIYRSLGVDCNUNC-UHFFFAOYSA-N 0 0 244.294 3.130 10 5 BGBERN COc1ccc2ccc3ccccc3c(=O)c2c1 ZINC000034614562 175225727 /nfs/dbraw/zinc/22/57/27/175225727.db2.gz JHOJBXHWZYUDRK-UHFFFAOYSA-N 0 0 236.270 3.362 10 5 in-vitro BGBERN O=c1c2ccccc2ccc2ccc(F)cc21 ZINC000034614576 345837892 /nfs/dbraw/zinc/83/78/92/345837892.db2.gz UXJFWCMYARQIDK-UHFFFAOYSA-N 0 0 224.234 3.492 10 5 BGBERN O=[N+]([O-])c1ccc(/C=C(\F)Br)cc1 ZINC000034615802 585013982 /nfs/dbraw/zinc/01/39/82/585013982.db2.gz BQQFNKYHEYYMCS-YVMONPNESA-N 0 0 246.035 3.258 10 5 BGBERN O=Cc1cc([N+](=O)[O-])ccc1OC1CCCCC1 ZINC000034957062 182863169 /nfs/dbraw/zinc/86/31/69/182863169.db2.gz JBGJQZVUWNJKLT-UHFFFAOYSA-N 0 0 249.266 3.119 10 5 BGBERN CC(C)[C@@H](C)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000034993698 167386211 /nfs/dbraw/zinc/38/62/11/167386211.db2.gz GZJJTEVSJRPXEN-MRVPVSSYSA-N 0 0 226.251 3.190 10 5 BGBERN CC(C)[C@H](C)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000034993699 187546668 /nfs/dbraw/zinc/54/66/68/187546668.db2.gz GZJJTEVSJRPXEN-QMMMGPOBSA-N 0 0 226.251 3.190 10 5 BGBERN Cc1cc(Nc2cccc(N)c2)ccc1[N+](=O)[O-] ZINC000035056245 178193501 /nfs/dbraw/zinc/19/35/01/178193501.db2.gz XHWKDAZXQWMNHE-UHFFFAOYSA-N 0 0 243.266 3.229 10 5 BGBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccncc1 ZINC000035122267 176933877 /nfs/dbraw/zinc/93/38/77/176933877.db2.gz ZYLHNHZVARGPNS-JTQLQIEISA-N 0 0 243.266 3.163 10 5 BGBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccncc1 ZINC000035122268 355835509 /nfs/dbraw/zinc/83/55/09/355835509.db2.gz ZYLHNHZVARGPNS-SNVBAGLBSA-N 0 0 243.266 3.163 10 5 BGBERN C[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C1CC1 ZINC000035135025 187720284 /nfs/dbraw/zinc/72/02/84/187720284.db2.gz FQNQVADMXLOVQM-ZETCQYMHSA-N 0 0 240.690 3.459 10 5 BGBERN C[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])C1CC1 ZINC000035135026 355842557 /nfs/dbraw/zinc/84/25/57/355842557.db2.gz FQNQVADMXLOVQM-SSDOTTSWSA-N 0 0 240.690 3.459 10 5 BGBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)C1CC1 ZINC000035135049 386424662 /nfs/dbraw/zinc/42/46/62/386424662.db2.gz PFEXRQTXYJEKEN-ZETCQYMHSA-N 0 0 240.690 3.459 10 5 BGBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)C1CC1 ZINC000035135050 262839939 /nfs/dbraw/zinc/83/99/39/262839939.db2.gz PFEXRQTXYJEKEN-SSDOTTSWSA-N 0 0 240.690 3.459 10 5 BGBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000035135111 176934396 /nfs/dbraw/zinc/93/43/96/176934396.db2.gz ICXDQHOBJJSDMI-VIFPVBQESA-N 0 0 232.239 3.361 10 5 BGBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000035135112 175931596 /nfs/dbraw/zinc/93/15/96/175931596.db2.gz ICXDQHOBJJSDMI-SECBINFHSA-N 0 0 232.239 3.361 10 5 BGBERN Cc1nc2cc(NC3CC3)c([N+](=O)[O-])cc2s1 ZINC000035232982 180080804 /nfs/dbraw/zinc/08/08/04/180080804.db2.gz HHDFYGSDUAZAOV-UHFFFAOYSA-N 0 0 249.295 3.087 10 5 BGBERN Cc1cc(N[C@@H](C)C(C)C)ccc1[N+](=O)[O-] ZINC000035277427 356460252 /nfs/dbraw/zinc/46/02/52/356460252.db2.gz XAXNGCORCDLRAE-JTQLQIEISA-N 0 0 222.288 3.360 10 5 BGBERN Cc1cc(N[C@H](C)C(C)C)ccc1[N+](=O)[O-] ZINC000035277429 178184556 /nfs/dbraw/zinc/18/45/56/178184556.db2.gz XAXNGCORCDLRAE-SNVBAGLBSA-N 0 0 222.288 3.360 10 5 BGBERN CCCC(=O)CCc1cc(F)ccc1[N+](=O)[O-] ZINC000035308383 188111364 /nfs/dbraw/zinc/11/13/64/188111364.db2.gz GDEWKCHUSHPFAG-UHFFFAOYSA-N 0 0 239.246 3.036 10 5 BGBERN CCCNc1ccc2scnc2c1[N+](=O)[O-] ZINC000035344505 169295005 /nfs/dbraw/zinc/29/50/05/169295005.db2.gz GXFJNWYQQHTUQB-UHFFFAOYSA-N 0 0 237.284 3.026 10 5 BGBERN CC(C)Nc1ccc2scnc2c1[N+](=O)[O-] ZINC000035344508 167147099 /nfs/dbraw/zinc/14/70/99/167147099.db2.gz OQBMPRORFQQONW-UHFFFAOYSA-N 0 0 237.284 3.025 10 5 BGBERN CC(C)C[C@@H](C)Nc1cccc([N+](=O)[O-])c1 ZINC000035367450 262844039 /nfs/dbraw/zinc/84/40/39/262844039.db2.gz UTAXJTPSEORISH-SNVBAGLBSA-N 0 0 222.288 3.441 10 5 BGBERN CC(C)C[C@H](C)Nc1cccc([N+](=O)[O-])c1 ZINC000035367451 387610257 /nfs/dbraw/zinc/61/02/57/387610257.db2.gz UTAXJTPSEORISH-JTQLQIEISA-N 0 0 222.288 3.441 10 5 BGBERN C[C@H](Nc1ccncc1[N+](=O)[O-])c1cccs1 ZINC000035737158 358948646 /nfs/dbraw/zinc/94/86/46/358948646.db2.gz NUPLWBRUEGXCNQ-QMMMGPOBSA-N 0 0 249.295 3.224 10 5 BGBERN C[C@@H](Nc1ccncc1[N+](=O)[O-])c1cccs1 ZINC000035737159 358948825 /nfs/dbraw/zinc/94/88/25/358948825.db2.gz NUPLWBRUEGXCNQ-MRVPVSSYSA-N 0 0 249.295 3.224 10 5 BGBERN Cc1ccc2c(c1)c1ccccc1oc2=O ZINC000036437391 343000698 /nfs/dbraw/zinc/00/06/98/343000698.db2.gz FIHWQSRHMAINLT-UHFFFAOYSA-N 0 0 210.232 3.255 10 5 BGBERN Nc1nc2cc(F)ccc2c2ccccc12 ZINC000036456473 343005280 /nfs/dbraw/zinc/00/52/80/343005280.db2.gz BMTHWPQBMIMFAI-UHFFFAOYSA-N 0 0 212.227 3.109 10 5 BGBERN CC(C)CCOc1nc(Cl)ccc1[N+](=O)[O-] ZINC000036925805 361579404 /nfs/dbraw/zinc/57/94/04/361579404.db2.gz MQICHDCNJXCIEX-UHFFFAOYSA-N 0 0 244.678 3.068 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1NCCC(C)C ZINC000036950026 178273304 /nfs/dbraw/zinc/27/33/04/178273304.db2.gz BQRMXNDCKAXSLZ-UHFFFAOYSA-N 0 0 222.288 3.361 10 5 BGBERN CC[C@@H](C)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000036970647 361586362 /nfs/dbraw/zinc/58/63/62/361586362.db2.gz LZDMQGCWMRWYMO-SSDOTTSWSA-N 0 0 228.679 3.459 10 5 BGBERN CC[C@H](C)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000036970649 171349467 /nfs/dbraw/zinc/34/94/67/171349467.db2.gz LZDMQGCWMRWYMO-ZETCQYMHSA-N 0 0 228.679 3.459 10 5 BGBERN CCCCNc1cc(Cl)ccc1[N+](=O)[O-] ZINC000036970858 168877454 /nfs/dbraw/zinc/87/74/54/168877454.db2.gz RPEBHZZEPVVIOR-UHFFFAOYSA-N 0 0 228.679 3.460 10 5 BGBERN CCCNc1cc(Cl)ccc1[N+](=O)[O-] ZINC000036970860 169293444 /nfs/dbraw/zinc/29/34/44/169293444.db2.gz VPZYAXMKLUVZJI-UHFFFAOYSA-N 0 0 214.652 3.070 10 5 BGBERN CCC[C@@H](C)CNc1cccc([N+](=O)[O-])c1 ZINC000037058482 169361156 /nfs/dbraw/zinc/36/11/56/169361156.db2.gz FYOUDBHGFTVEIZ-SNVBAGLBSA-N 0 0 222.288 3.443 10 5 BGBERN CCC[C@@H](C)CNc1ccccc1[N+](=O)[O-] ZINC000037058801 169361412 /nfs/dbraw/zinc/36/14/12/169361412.db2.gz NFMSXMWVCIIIEJ-SNVBAGLBSA-N 0 0 222.288 3.443 10 5 BGBERN CCC[C@H](C)CNc1ccccc1[N+](=O)[O-] ZINC000037058802 169484381 /nfs/dbraw/zinc/48/43/81/169484381.db2.gz NFMSXMWVCIIIEJ-JTQLQIEISA-N 0 0 222.288 3.443 10 5 BGBERN Cc1ccc(NCc2ccco2)cc1[N+](=O)[O-] ZINC000037059144 178764730 /nfs/dbraw/zinc/76/47/30/178764730.db2.gz ABWMIMVWWUCTOK-UHFFFAOYSA-N 0 0 232.239 3.108 10 5 BGBERN Cc1ccc(NCCC(C)C)cc1[N+](=O)[O-] ZINC000037059152 188286116 /nfs/dbraw/zinc/28/61/16/188286116.db2.gz WMLYPWPAABCXMH-UHFFFAOYSA-N 0 0 222.288 3.361 10 5 BGBERN CC(C)CNc1cc([N+](=O)[O-])ccc1Cl ZINC000037060007 167017679 /nfs/dbraw/zinc/01/76/79/167017679.db2.gz XCNDOTPSDVQYKH-UHFFFAOYSA-N 0 0 228.679 3.316 10 5 BGBERN CC(C)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000037060180 361602634 /nfs/dbraw/zinc/60/26/34/361602634.db2.gz YRFKQAGZYBCUAX-UHFFFAOYSA-N 0 0 214.652 3.069 10 5 BGBERN CCCNc1cc([N+](=O)[O-])ccc1Cl ZINC000037060205 169294250 /nfs/dbraw/zinc/29/42/50/169294250.db2.gz QUPCPZXSTPETTH-UHFFFAOYSA-N 0 0 214.652 3.070 10 5 BGBERN CCCNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037061117 388095531 /nfs/dbraw/zinc/09/55/31/388095531.db2.gz ROCUBJFBWPPMCW-UHFFFAOYSA-N 0 0 214.652 3.070 10 5 BGBERN CCC[C@@H](C)CNc1ccc([N+](=O)[O-])cc1 ZINC000037061426 169361041 /nfs/dbraw/zinc/36/10/41/169361041.db2.gz XEGJIKJFQGXBFH-SNVBAGLBSA-N 0 0 222.288 3.443 10 5 BGBERN COc1cc([N+](=O)[O-])ccc1NCCC(C)C ZINC000037061953 175017738 /nfs/dbraw/zinc/01/77/38/175017738.db2.gz PPBTXFYFKGDGRD-UHFFFAOYSA-N 0 0 238.287 3.061 10 5 BGBERN Cc1cccc(NCc2ccc([N+](=O)[O-])o2)c1 ZINC000037185316 179150816 /nfs/dbraw/zinc/15/08/16/179150816.db2.gz MODOFLWWYFJDKQ-UHFFFAOYSA-N 0 0 232.239 3.108 10 5 BGBERN CCc1ccc(NCc2ccc([N+](=O)[O-])o2)cc1 ZINC000037212934 171820745 /nfs/dbraw/zinc/82/07/45/171820745.db2.gz LMSWTRQOFWBEOR-UHFFFAOYSA-N 0 0 246.266 3.362 10 5 BGBERN Cc1cccc(NCc2ccc([N+](=O)[O-])o2)c1C ZINC000037215604 179150540 /nfs/dbraw/zinc/15/05/40/179150540.db2.gz ACRCALUNNVCZHL-UHFFFAOYSA-N 0 0 246.266 3.417 10 5 BGBERN Cc1ccccc1NCc1ccc([N+](=O)[O-])o1 ZINC000037216335 179305864 /nfs/dbraw/zinc/30/58/64/179305864.db2.gz LECFMGRDMBYPMO-UHFFFAOYSA-N 0 0 232.239 3.108 10 5 BGBERN CC[C@H](Nc1ccccc1[N+](=O)[O-])C(C)C ZINC000037298482 361879460 /nfs/dbraw/zinc/87/94/60/361879460.db2.gz JUZMYNQOMNRAJZ-JTQLQIEISA-N 0 0 222.288 3.441 10 5 BGBERN CC[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)C ZINC000037298484 388257745 /nfs/dbraw/zinc/25/77/45/388257745.db2.gz JUZMYNQOMNRAJZ-SNVBAGLBSA-N 0 0 222.288 3.441 10 5 BGBERN CC[C@H](Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000037299611 388257658 /nfs/dbraw/zinc/25/76/58/388257658.db2.gz CLULYRCBVPZSLG-LBPRGKRZSA-N 0 0 222.288 3.441 10 5 BGBERN CC[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000037299613 388257959 /nfs/dbraw/zinc/25/79/59/388257959.db2.gz CLULYRCBVPZSLG-GFCCVEGCSA-N 0 0 222.288 3.441 10 5 BGBERN Cc1ccc(N[C@@H](C)C(C)C)c([N+](=O)[O-])c1 ZINC000037401109 178769043 /nfs/dbraw/zinc/76/90/43/178769043.db2.gz RQGYOJBSNDXSTK-JTQLQIEISA-N 0 0 222.288 3.360 10 5 BGBERN Cc1ccc(N[C@H](C)C(C)C)c([N+](=O)[O-])c1 ZINC000037401111 178775438 /nfs/dbraw/zinc/77/54/38/178775438.db2.gz RQGYOJBSNDXSTK-SNVBAGLBSA-N 0 0 222.288 3.360 10 5 BGBERN CC(C)[C@@H](C)Nc1cccc(F)c1[N+](=O)[O-] ZINC000037420820 167388243 /nfs/dbraw/zinc/38/82/43/167388243.db2.gz NNSXSKCXIJNKJV-MRVPVSSYSA-N 0 0 226.251 3.190 10 5 BGBERN CC(C)[C@H](C)Nc1cccc(F)c1[N+](=O)[O-] ZINC000037420822 364021560 /nfs/dbraw/zinc/02/15/60/364021560.db2.gz NNSXSKCXIJNKJV-QMMMGPOBSA-N 0 0 226.251 3.190 10 5 BGBERN Cc1ccc(Oc2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000037674468 343144200 /nfs/dbraw/zinc/14/42/00/343144200.db2.gz UXAAOYYKZJDGAE-UHFFFAOYSA-N 0 0 245.234 3.401 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1Oc1cccc(O)c1 ZINC000037674674 364475634 /nfs/dbraw/zinc/47/56/34/364475634.db2.gz JHAMBGVFLCZQIP-UHFFFAOYSA-N 0 0 245.234 3.401 10 5 BGBERN CC(C)Sc1nc(Cl)ccc1[N+](=O)[O-] ZINC000037685972 364517098 /nfs/dbraw/zinc/51/70/98/364517098.db2.gz LCARJBKTJRIDEG-UHFFFAOYSA-N 0 0 232.692 3.144 10 5 BGBERN Cc1[nH]c2c3ccccc3ccc2c(=O)c1C ZINC000037947569 343144947 /nfs/dbraw/zinc/14/49/47/343144947.db2.gz ADUIKSSLGUGVLS-UHFFFAOYSA-N 0 0 223.275 3.298 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1Oc1cccc(N)c1 ZINC000038056473 178272831 /nfs/dbraw/zinc/27/28/31/178272831.db2.gz QCEVRAFCRCFCRO-UHFFFAOYSA-N 0 0 244.250 3.278 10 5 BGBERN Cc1cc(Oc2cccc(N)c2)ccc1[N+](=O)[O-] ZINC000038056479 178214175 /nfs/dbraw/zinc/21/41/75/178214175.db2.gz GAGGJUHDUDRXRQ-UHFFFAOYSA-N 0 0 244.250 3.278 10 5 BGBERN Cc1ccc(Oc2cccc(N)c2)c([N+](=O)[O-])c1 ZINC000038056521 178820769 /nfs/dbraw/zinc/82/07/69/178820769.db2.gz IKHGCSSGDJDBHX-UHFFFAOYSA-N 0 0 244.250 3.278 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1N ZINC000038056556 178273120 /nfs/dbraw/zinc/27/31/20/178273120.db2.gz ACZYSELYUJEOEI-UHFFFAOYSA-N 0 0 244.250 3.278 10 5 BGBERN Cc1cc(Oc2ccccc2N)ccc1[N+](=O)[O-] ZINC000038056563 178215196 /nfs/dbraw/zinc/21/51/96/178215196.db2.gz JYPIQBMFKFJKNN-UHFFFAOYSA-N 0 0 244.250 3.278 10 5 BGBERN Nc1ccccc1Oc1cc(F)cc([N+](=O)[O-])c1 ZINC000038056616 181757261 /nfs/dbraw/zinc/75/72/61/181757261.db2.gz KKMNOXJYUONFTA-UHFFFAOYSA-N 0 0 248.213 3.108 10 5 BGBERN COc1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1 ZINC000038418257 368326859 /nfs/dbraw/zinc/32/68/59/368326859.db2.gz QBGFOPPJYCVPPT-UHFFFAOYSA-N 0 0 242.234 3.238 10 5 BGBERN COc1ccc2ccccc2c1/C=C(\C)[N+](=O)[O-] ZINC000038436589 358153104 /nfs/dbraw/zinc/15/31/04/358153104.db2.gz QJQITLLGHILJOC-MDZDMXLPSA-N 0 0 243.262 3.486 10 5 BGBERN O=Cc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000038526368 388405238 /nfs/dbraw/zinc/40/52/38/388405238.db2.gz YVSXLBALKFXQRS-UHFFFAOYSA-N 0 0 248.282 3.152 10 5 BGBERN O=[N+]([O-])c1cccc2c1Nc1ccccc1NC2 ZINC000038813677 347167728 /nfs/dbraw/zinc/16/77/28/347167728.db2.gz QMXPGKFDHKQYQK-UHFFFAOYSA-N 0 0 241.250 3.264 10 5 BGBERN O=[N+]([O-])c1ccccc1/C=C(\F)Br ZINC000038856960 538968063 /nfs/dbraw/zinc/96/80/63/538968063.db2.gz AOXLXCVZBKPQGU-YVMONPNESA-N 0 0 246.035 3.258 10 5 BGBERN CCOc1c(Cl)c(Cl)ccc1[N+](=O)[O-] ZINC000038918601 343909050 /nfs/dbraw/zinc/90/90/50/343909050.db2.gz FYHUPUVTCYRMHK-UHFFFAOYSA-N 0 0 236.054 3.300 10 5 BGBERN COc1cccc(-c2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000038954484 347171207 /nfs/dbraw/zinc/17/12/07/347171207.db2.gz UOXZPEGXZWCOPR-UHFFFAOYSA-N 0 0 247.225 3.410 10 5 BGBERN c1cnc2cc3c4c(cccc4c2c1)CC3 ZINC000038996975 368402165 /nfs/dbraw/zinc/40/21/65/368402165.db2.gz LDPAKONMSDTQNL-UHFFFAOYSA-N 0 0 205.260 3.487 10 5 BGBERN Cc1cnc2ccc([N+](=O)[O-])cc2c1Cl ZINC000038997701 343111890 /nfs/dbraw/zinc/11/18/90/343111890.db2.gz XIMRHBIMNYMOBR-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN N#CCCCC1([N+](=O)[O-])C2CC3CC(C2)CC1C3 ZINC000038999131 344195242 /nfs/dbraw/zinc/19/52/42/344195242.db2.gz XBFMHUWNKHRGPJ-UHFFFAOYSA-N 0 0 248.326 3.152 10 5 BGBERN CC(C)Oc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000038999183 347172823 /nfs/dbraw/zinc/17/28/23/347172823.db2.gz FLNGYDAHOSKADV-UHFFFAOYSA-N 0 0 249.188 3.401 10 5 BGBERN CCc1cc(Cl)c([N+](=O)[O-])cc1Cl ZINC000039019301 344279581 /nfs/dbraw/zinc/27/95/81/344279581.db2.gz UKKPUHZRGLNAMS-UHFFFAOYSA-N 0 0 220.055 3.464 10 5 BGBERN CN(c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000039019753 347174934 /nfs/dbraw/zinc/17/49/34/347174934.db2.gz VKEFCFUJDRIEBB-UHFFFAOYSA-N 0 0 228.251 3.363 10 5 BGBERN Cc1c(C(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000039020518 344428207 /nfs/dbraw/zinc/42/82/07/344428207.db2.gz CMGBMDFPBWVRMC-UHFFFAOYSA-N 0 0 241.246 3.134 10 5 BGBERN c1cnc2c(c1)cc1c3c(cccc32)CC1 ZINC000039039600 368402867 /nfs/dbraw/zinc/40/28/67/368402867.db2.gz AQCILIXDWUMGLY-UHFFFAOYSA-N 0 0 205.260 3.487 10 5 BGBERN Oc1ccc2c3ccccc3cc(O)c2c1 ZINC000039097080 183283624 /nfs/dbraw/zinc/28/36/24/183283624.db2.gz GPNDMTKUSUOWJX-UHFFFAOYSA-N 0 0 210.232 3.404 10 5 BGBERN Oc1ccc2c(O)cc3ccccc3c2c1 ZINC000039097081 183277879 /nfs/dbraw/zinc/27/78/79/183277879.db2.gz RLOFICMNIKWOKN-UHFFFAOYSA-N 0 0 210.232 3.404 10 5 BGBERN Cc1c(OC(C)(C)C)cccc1[N+](=O)[O-] ZINC000039105769 372869154 /nfs/dbraw/zinc/86/91/54/372869154.db2.gz UXXPIIRGSFKXHO-UHFFFAOYSA-N 0 0 209.245 3.081 10 5 BGBERN Cc1cccc2c3ccccc3c(=O)n(C)c12 ZINC000039110520 179225264 /nfs/dbraw/zinc/22/52/64/179225264.db2.gz NFXXHYYJHWNHRT-UHFFFAOYSA-N 0 0 223.275 3.000 10 5 BGBERN Cc1cccc2c1c1ccccc1n(C)c2=O ZINC000039110621 179208574 /nfs/dbraw/zinc/20/85/74/179208574.db2.gz UVRFVZIVNJELLL-UHFFFAOYSA-N 0 0 223.275 3.000 10 5 BGBERN Cc1ccc2c(c1)c1ccccc1n(C)c2=O ZINC000039110622 343385347 /nfs/dbraw/zinc/38/53/47/343385347.db2.gz GMXPFYMSXNBODV-UHFFFAOYSA-N 0 0 223.275 3.000 10 5 BGBERN Cc1ccc2c3ccccc3n(C)c(=O)c2c1 ZINC000039110623 343385476 /nfs/dbraw/zinc/38/54/76/343385476.db2.gz ATKJCOXENCJBOG-UHFFFAOYSA-N 0 0 223.275 3.000 10 5 BGBERN Cc1cccc2c3ccccc3n(C)c(=O)c12 ZINC000039110624 179225640 /nfs/dbraw/zinc/22/56/40/179225640.db2.gz DNGBBPXPGBGZDA-UHFFFAOYSA-N 0 0 223.275 3.000 10 5 BGBERN Cc1ccc(/C=C\c2ncc([N+](=O)[O-])o2)cc1 ZINC000039111258 178358398 /nfs/dbraw/zinc/35/83/98/178358398.db2.gz WIIPJUDVLRWEHV-SREVYHEPSA-N 0 0 230.223 3.062 10 5 BGBERN Cc1ccc(/C=C\c2cnc([N+](=O)[O-])o2)cc1 ZINC000039111259 178358038 /nfs/dbraw/zinc/35/80/38/178358038.db2.gz XLPJLSPRSNIGNV-SREVYHEPSA-N 0 0 230.223 3.062 10 5 BGBERN Cc1ncc(/C=C\c2ccc([N+](=O)[O-])cc2)o1 ZINC000039111261 180123345 /nfs/dbraw/zinc/12/33/45/180123345.db2.gz UPUOVTOKXAKZJK-DAXSKMNVSA-N 0 0 230.223 3.062 10 5 BGBERN Nc1ccc2c3c(cc4cccnc42)CCc31 ZINC000039119418 368402855 /nfs/dbraw/zinc/40/28/55/368402855.db2.gz MOSKHLJOVSBDBX-UHFFFAOYSA-N 0 0 220.275 3.069 10 5 BGBERN Cc1cc(C)c(N2CCCC2)c(C)c1[N+](=O)[O-] ZINC000039120932 347179586 /nfs/dbraw/zinc/17/95/86/347179586.db2.gz PKUVMPJWGFMZMU-UHFFFAOYSA-N 0 0 234.299 3.120 10 5 BGBERN c1c2ccccn2c2ccc3nccnc3c12 ZINC000039124201 384106024 /nfs/dbraw/zinc/10/60/24/384106024.db2.gz MUULXRAPGWXZOV-UHFFFAOYSA-N 0 0 219.247 3.036 10 5 BGBERN O=[N+]([O-])c1ccc(-c2ccsc2)cc1 ZINC000039169253 538969145 /nfs/dbraw/zinc/96/91/45/538969145.db2.gz RJJDVDAZSZRRLG-UHFFFAOYSA-N 0 0 205.238 3.323 10 5 BGBERN O=[N+]([O-])c1cccc2nc3ccccc3cc21 ZINC000039203009 343386826 /nfs/dbraw/zinc/38/68/26/343386826.db2.gz DEEULBIVHZVMHX-UHFFFAOYSA-N 0 0 224.219 3.296 10 5 BGBERN CSc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000039207586 346225967 /nfs/dbraw/zinc/22/59/67/346225967.db2.gz BKAXBXQLSZSMLB-UHFFFAOYSA-N 0 0 237.202 3.336 10 5 BGBERN O=c1[nH]c2c(o1)c1ccccc1c1ccccc21 ZINC000039212150 350040761 /nfs/dbraw/zinc/04/07/61/350040761.db2.gz HJBBAAIDOJZGJV-UHFFFAOYSA-N 0 0 235.242 3.428 10 5 BGBERN Cc1ccc(Nc2ccccc2[N+](=O)[O-])cn1 ZINC000039213869 372907025 /nfs/dbraw/zinc/90/70/25/372907025.db2.gz UOGYKJWTTODZMD-UHFFFAOYSA-N 0 0 229.239 3.042 10 5 BGBERN Cc1[nH]c2ccccc2c1CC(C)(C)[N+](=O)[O-] ZINC000039255284 346926725 /nfs/dbraw/zinc/92/67/25/346926725.db2.gz IROYUMAQVBSRTL-UHFFFAOYSA-N 0 0 232.283 3.074 10 5 BGBERN OCc1cccc2cc3ccccc3cc21 ZINC000039269680 372925398 /nfs/dbraw/zinc/92/53/98/372925398.db2.gz XCCCHWWMLSAIOH-UHFFFAOYSA-N 0 0 208.260 3.485 10 5 BGBERN CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])s1 ZINC000039271866 372922573 /nfs/dbraw/zinc/92/25/73/372922573.db2.gz PWIFSCYFQPTAOW-UHFFFAOYSA-N 0 0 244.272 3.003 10 5 BGBERN CC(C)(C)Sc1ccc([N+](=O)[O-])cc1 ZINC000039348927 358222520 /nfs/dbraw/zinc/22/25/20/358222520.db2.gz XDUPGYBBARIWPQ-UHFFFAOYSA-N 0 0 211.286 3.485 10 5 BGBERN COc1ccccc1-c1ccc([N+](=O)[O-])cc1 ZINC000039407148 347190846 /nfs/dbraw/zinc/19/08/46/347190846.db2.gz ABSAJMFYUWSMPL-UHFFFAOYSA-N 0 0 229.235 3.270 10 5 BGBERN Nc1ccc(Sc2ccccc2)cc1[N+](=O)[O-] ZINC000039411593 347190822 /nfs/dbraw/zinc/19/08/22/347190822.db2.gz MAYBTRIRNWLGTE-UHFFFAOYSA-N 0 0 246.291 3.328 10 5 BGBERN Oc1ccc2cc3cc(O)ccc3cc2c1 ZINC000039651475 361080979 /nfs/dbraw/zinc/08/09/79/361080979.db2.gz JBBHFHMVEOHFRE-UHFFFAOYSA-N 0 0 210.232 3.404 10 5 BGBERN CCC(CC)c1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000040169830 397962108 /nfs/dbraw/zinc/96/21/08/397962108.db2.gz GUGJTFMSPDBXHR-UHFFFAOYSA-N 0 0 233.271 3.375 10 5 BGBERN CC(=O)Nc1ccnc2c3ccccc3ccc12 ZINC000040384291 187355169 /nfs/dbraw/zinc/35/51/69/187355169.db2.gz LNDIOPYFDXWMJW-UHFFFAOYSA-N 0 0 236.274 3.346 10 5 BGBERN CC(C)Oc1cccc([N+](=O)[O-])c1Cl ZINC000040435316 167307685 /nfs/dbraw/zinc/30/76/85/167307685.db2.gz XVRNJDAHMXATSJ-UHFFFAOYSA-N 0 0 215.636 3.035 10 5 BGBERN Cc1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000040442466 357059066 /nfs/dbraw/zinc/05/90/66/357059066.db2.gz KQNSTNFHXQINJB-UHFFFAOYSA-N 0 0 206.028 3.210 10 5 BGBERN CC(C)(C)CNc1nc(Cl)ccc1[N+](=O)[O-] ZINC000040495089 358764200 /nfs/dbraw/zinc/76/42/00/358764200.db2.gz UDAQSCNILSVFCX-UHFFFAOYSA-N 0 0 243.694 3.101 10 5 BGBERN c1ccc2c(c1)ncc1c3c(ccc12)OCO3 ZINC000040829151 387499234 /nfs/dbraw/zinc/49/92/34/387499234.db2.gz BDHOVBWCQYUPEN-UHFFFAOYSA-N 0 0 223.231 3.117 10 5 BGBERN Cc1cc2c(ccc3ccccc32)oc1=O ZINC000040833790 178293255 /nfs/dbraw/zinc/29/32/55/178293255.db2.gz QKOZRPGRBXTAJS-UHFFFAOYSA-N 0 0 210.232 3.255 10 5 BGBERN COc1ccc2c3ccccc3ncc2c1OC ZINC000040872415 175222783 /nfs/dbraw/zinc/22/27/83/175222783.db2.gz FDKOFTWFAPBJNI-UHFFFAOYSA-N 0 0 239.274 3.405 10 5 BGBERN CC(C)(C)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000041058406 374103022 /nfs/dbraw/zinc/10/30/22/374103022.db2.gz WAQZRSCDFYZPAT-UHFFFAOYSA-N 0 0 228.679 3.459 10 5 BGBERN COc1ccc(NCCC(C)C)cc1[N+](=O)[O-] ZINC000041571594 175150301 /nfs/dbraw/zinc/15/03/01/175150301.db2.gz IOXYRGWIRMMACD-UHFFFAOYSA-N 0 0 238.287 3.061 10 5 BGBERN CCC1CCC(Nc2ncccc2[N+](=O)[O-])CC1 ZINC000042338491 388087316 /nfs/dbraw/zinc/08/73/16/388087316.db2.gz WBIHCHAQHCGHMX-UHFFFAOYSA-N 0 0 249.314 3.371 10 5 BGBERN CCC1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1 ZINC000042338495 388087731 /nfs/dbraw/zinc/08/77/31/388087731.db2.gz VCDCPEQTDINKQP-UHFFFAOYSA-N 0 0 249.314 3.371 10 5 BGBERN CC[C@@H]1CCCC[C@@H]1Nc1ccncc1[N+](=O)[O-] ZINC000042581092 170968049 /nfs/dbraw/zinc/96/80/49/170968049.db2.gz KXBOYCFJPWMFCU-MNOVXSKESA-N 0 0 249.314 3.371 10 5 BGBERN CC[C@H]1CCCC[C@@H]1Nc1ccncc1[N+](=O)[O-] ZINC000042581095 171610177 /nfs/dbraw/zinc/61/01/77/171610177.db2.gz KXBOYCFJPWMFCU-QWRGUYRKSA-N 0 0 249.314 3.371 10 5 BGBERN CCC1CCC(Nc2ccncc2[N+](=O)[O-])CC1 ZINC000042581140 362010920 /nfs/dbraw/zinc/01/09/20/362010920.db2.gz MTKBGNTYTNSEBL-UHFFFAOYSA-N 0 0 249.314 3.371 10 5 BGBERN C/C(=C\c1ccc(Cl)s1)[N+](=O)[O-] ZINC000042905555 374298424 /nfs/dbraw/zinc/29/84/24/374298424.db2.gz IWALLOBBWFROBJ-SNAWJCMRSA-N 0 0 203.650 3.039 10 5 BGBERN CC/C(=C\c1ccc(C)c(C)c1)[N+](=O)[O-] ZINC000042906289 358362412 /nfs/dbraw/zinc/36/24/12/358362412.db2.gz JORZPTBSTMRTBL-XYOKQWHBSA-N 0 0 205.257 3.331 10 5 BGBERN C[C@@H](Nc1cc([N+](=O)[O-])ccn1)c1ccccc1 ZINC000043567604 175929480 /nfs/dbraw/zinc/92/94/80/175929480.db2.gz CCTMJJDXEMPKGO-SNVBAGLBSA-N 0 0 243.266 3.163 10 5 BGBERN O=[N+]([O-])c1ccnc(NC2CCCCCC2)c1 ZINC000043567710 182954348 /nfs/dbraw/zinc/95/43/48/182954348.db2.gz XQHRBOYXYHPESQ-UHFFFAOYSA-N 0 0 235.287 3.125 10 5 BGBERN CC[C@@H](C)CNc1ccc([N+](=O)[O-])c(C)c1 ZINC000043570057 170709800 /nfs/dbraw/zinc/70/98/00/170709800.db2.gz YPHGMDZDSWRXIU-SECBINFHSA-N 0 0 222.288 3.361 10 5 BGBERN CC[C@H](C)CNc1ccc([N+](=O)[O-])c(C)c1 ZINC000043570058 171288105 /nfs/dbraw/zinc/28/81/05/171288105.db2.gz YPHGMDZDSWRXIU-VIFPVBQESA-N 0 0 222.288 3.361 10 5 BGBERN C[C@@H]1CCC(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000043652033 176061673 /nfs/dbraw/zinc/06/16/73/176061673.db2.gz BZSCCUZBNSGLFC-PWSUYJOCSA-N 0 0 247.294 3.143 10 5 BGBERN C[C@@H]1CCC(=O)[C@@H](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000043652037 176060890 /nfs/dbraw/zinc/06/08/90/176060890.db2.gz BZSCCUZBNSGLFC-ZYHUDNBSSA-N 0 0 247.294 3.143 10 5 BGBERN C[C@H]1CCC(=O)[C@@H](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000043652039 177068746 /nfs/dbraw/zinc/06/87/46/177068746.db2.gz BZSCCUZBNSGLFC-CMPLNLGQSA-N 0 0 247.294 3.143 10 5 BGBERN O=[N+]([O-])c1cccc(C[C@@H]2CCCCC[C@H]2O)c1 ZINC000044469847 182945287 /nfs/dbraw/zinc/94/52/87/182945287.db2.gz IQFJMCSYAWVWTP-GXTWGEPZSA-N 0 0 249.310 3.079 10 5 BGBERN O=[N+]([O-])c1cccc(C[C@H]2CCCCC[C@H]2O)c1 ZINC000044469851 182945462 /nfs/dbraw/zinc/94/54/62/182945462.db2.gz IQFJMCSYAWVWTP-TZMCWYRMSA-N 0 0 249.310 3.079 10 5 BGBERN c1nc2c(cc3[nH]ccc4ccnc2c43)s1 ZINC000045236292 183375881 /nfs/dbraw/zinc/37/58/81/183375881.db2.gz GLVZMNLJINMMRT-UHFFFAOYSA-N 0 0 225.276 3.326 10 5 BGBERN CCCc1nc2cc([N+](=O)[O-])ccc2s1 ZINC000045237826 343527277 /nfs/dbraw/zinc/52/72/77/343527277.db2.gz JWLOACNUTQEZJQ-UHFFFAOYSA-N 0 0 222.269 3.157 10 5 BGBERN O=[N+]([O-])c1ccc(F)cc1-c1ccccc1 ZINC000047207690 342901400 /nfs/dbraw/zinc/90/14/00/342901400.db2.gz XXCHOBGHVYLOIT-UHFFFAOYSA-N 0 0 217.199 3.401 10 5 BGBERN CCC1CCC(Nc2ccc([N+](=O)[O-])nc2)CC1 ZINC000048346356 384676654 /nfs/dbraw/zinc/67/66/54/384676654.db2.gz MZSWYVYSWAWTGC-UHFFFAOYSA-N 0 0 249.314 3.371 10 5 BGBERN O=[N+]([O-])c1ccc(Sc2ccccc2O)cc1 ZINC000050047169 344614512 /nfs/dbraw/zinc/61/45/12/344614512.db2.gz RGWPUCGRFOHECS-UHFFFAOYSA-N 0 0 247.275 3.452 10 5 BGBERN C[C@H](Nc1ccc([N+](=O)[O-])nc1)c1cccs1 ZINC000051449011 176934125 /nfs/dbraw/zinc/93/41/25/176934125.db2.gz XNYQSYBQSINLLL-QMMMGPOBSA-N 0 0 249.295 3.224 10 5 BGBERN C[C@@H](Nc1ccc([N+](=O)[O-])nc1)c1cccs1 ZINC000051449012 175931220 /nfs/dbraw/zinc/93/12/20/175931220.db2.gz XNYQSYBQSINLLL-MRVPVSSYSA-N 0 0 249.295 3.224 10 5 BGBERN CCC(CC)Nc1cc(F)ccc1[N+](=O)[O-] ZINC000052119067 168393820 /nfs/dbraw/zinc/39/38/20/168393820.db2.gz WHWYDSCETJUSKS-UHFFFAOYSA-N 0 0 226.251 3.334 10 5 BGBERN CCC[C@@H](C)Nc1cc(F)ccc1[N+](=O)[O-] ZINC000052119121 169371486 /nfs/dbraw/zinc/37/14/86/169371486.db2.gz BKRRDZGDYNYGTO-MRVPVSSYSA-N 0 0 226.251 3.334 10 5 BGBERN CCC[C@H](C)Nc1cc(F)ccc1[N+](=O)[O-] ZINC000052119123 385697650 /nfs/dbraw/zinc/69/76/50/385697650.db2.gz BKRRDZGDYNYGTO-QMMMGPOBSA-N 0 0 226.251 3.334 10 5 BGBERN CC(C)CCNc1cc(F)ccc1[N+](=O)[O-] ZINC000052119189 385698686 /nfs/dbraw/zinc/69/86/86/385698686.db2.gz NPFPBIVHFJAJDE-UHFFFAOYSA-N 0 0 226.251 3.192 10 5 BGBERN CC(C)[C@@H](C)Nc1cc(F)ccc1[N+](=O)[O-] ZINC000052119398 167386426 /nfs/dbraw/zinc/38/64/26/167386426.db2.gz VYKZNWQXDCEIIZ-MRVPVSSYSA-N 0 0 226.251 3.190 10 5 BGBERN CC(C)[C@H](C)Nc1cc(F)ccc1[N+](=O)[O-] ZINC000052119400 187358366 /nfs/dbraw/zinc/35/83/66/187358366.db2.gz VYKZNWQXDCEIIZ-QMMMGPOBSA-N 0 0 226.251 3.190 10 5 BGBERN O=[N+]([O-])c1ccc(F)cc1NCC1CCCC1 ZINC000052119456 182932288 /nfs/dbraw/zinc/93/22/88/182932288.db2.gz JEHIMGFYFLJTJI-UHFFFAOYSA-N 0 0 238.262 3.336 10 5 BGBERN C[C@@H]1C[C@@H]1Nc1c(Cl)cccc1[N+](=O)[O-] ZINC000052290408 350980698 /nfs/dbraw/zinc/98/06/98/350980698.db2.gz RQCSRGLNNUVQBU-SVRRBLITSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@H]1C[C@@H]1Nc1c(Cl)cccc1[N+](=O)[O-] ZINC000052290411 350980543 /nfs/dbraw/zinc/98/05/43/350980543.db2.gz RQCSRGLNNUVQBU-XPUUQOCRSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@@H]1C[C@H]1Nc1c(Cl)cccc1[N+](=O)[O-] ZINC000052290413 134700168 /nfs/dbraw/zinc/70/01/68/134700168.db2.gz RQCSRGLNNUVQBU-HTRCEHHLSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@H]1C[C@H]1Nc1c(Cl)cccc1[N+](=O)[O-] ZINC000052290414 134700319 /nfs/dbraw/zinc/70/03/19/134700319.db2.gz RQCSRGLNNUVQBU-POYBYMJQSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1Cl ZINC000052290699 385722903 /nfs/dbraw/zinc/72/29/03/385722903.db2.gz KFUNGKOHAKHVDE-LDWIPMOCSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1Cl ZINC000052290703 177350691 /nfs/dbraw/zinc/35/06/91/177350691.db2.gz KFUNGKOHAKHVDE-WKEGUHRASA-N 0 0 226.663 3.069 10 5 BGBERN C[C@H]1C[C@H]1Nc1ccc([N+](=O)[O-])cc1Cl ZINC000052290708 385721290 /nfs/dbraw/zinc/72/12/90/385721290.db2.gz KFUNGKOHAKHVDE-QUBYGPBYSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@@H]1C[C@@H]1Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000052291890 323052905 /nfs/dbraw/zinc/05/29/05/323052905.db2.gz DSMCDSQTCMCCAI-MUWHJKNJSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@H]1C[C@@H]1Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000052291893 177350683 /nfs/dbraw/zinc/35/06/83/177350683.db2.gz DSMCDSQTCMCCAI-RCOVLWMOSA-N 0 0 226.663 3.069 10 5 BGBERN C[C@H]1C[C@H]1Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000052291897 323052986 /nfs/dbraw/zinc/05/29/86/323052986.db2.gz DSMCDSQTCMCCAI-IMTBSYHQSA-N 0 0 226.663 3.069 10 5 BGBERN Cc1cc([N+](=O)[O-])cnc1NC1CCC(C)CC1 ZINC000052812248 178273638 /nfs/dbraw/zinc/27/36/38/178273638.db2.gz RNQRUVSMLMMSMB-UHFFFAOYSA-N 0 0 249.314 3.289 10 5 BGBERN Cc1cc([N+](=O)[O-])cnc1N[C@@H](C)c1ccco1 ZINC000052812338 178275497 /nfs/dbraw/zinc/27/54/97/178275497.db2.gz QWECJYZNAIJNDH-VIFPVBQESA-N 0 0 247.254 3.064 10 5 BGBERN Cc1cc([N+](=O)[O-])cnc1N[C@H](C)c1ccco1 ZINC000052812339 178275313 /nfs/dbraw/zinc/27/53/13/178275313.db2.gz QWECJYZNAIJNDH-SECBINFHSA-N 0 0 247.254 3.064 10 5 BGBERN Cc1cc([N+](=O)[O-])cnc1NC1(C)CCCC1 ZINC000052812588 178274493 /nfs/dbraw/zinc/27/44/93/178274493.db2.gz GHWNJHPGQJLABA-UHFFFAOYSA-N 0 0 235.287 3.043 10 5 BGBERN C[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1N ZINC000052840221 176081250 /nfs/dbraw/zinc/08/12/50/176081250.db2.gz KQKZKQGWHSOKKB-SKDRFNHKSA-N 0 0 249.314 3.168 10 5 BGBERN C[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1N ZINC000052840223 177083623 /nfs/dbraw/zinc/08/36/23/177083623.db2.gz KQKZKQGWHSOKKB-CABZTGNLSA-N 0 0 249.314 3.168 10 5 BGBERN C[C@@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1N ZINC000052840225 176089618 /nfs/dbraw/zinc/08/96/18/176089618.db2.gz KQKZKQGWHSOKKB-BXKDBHETSA-N 0 0 249.314 3.168 10 5 BGBERN C[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1N ZINC000052840227 177089806 /nfs/dbraw/zinc/08/98/06/177089806.db2.gz KQKZKQGWHSOKKB-JOYOIKCWSA-N 0 0 249.314 3.168 10 5 BGBERN CC[C@H](Nc1ccc([N+](=O)[O-])cc1N)C(C)C ZINC000052840926 171550959 /nfs/dbraw/zinc/55/09/59/171550959.db2.gz LUTFWCGMQGLWQG-NSHDSACASA-N 0 0 237.303 3.024 10 5 BGBERN Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1N ZINC000052841635 179313904 /nfs/dbraw/zinc/31/39/04/179313904.db2.gz OHCYNCRZOJPXBL-UHFFFAOYSA-N 0 0 244.250 3.278 10 5 BGBERN Nc1cc([N+](=O)[O-])ccc1Oc1cccc(F)c1 ZINC000052841646 181691253 /nfs/dbraw/zinc/69/12/53/181691253.db2.gz JNZZFJLQDGCTGD-UHFFFAOYSA-N 0 0 248.213 3.108 10 5 BGBERN CC[C@@H](C)Sc1ccc([N+](=O)[O-])cc1N ZINC000052841857 170767957 /nfs/dbraw/zinc/76/79/57/170767957.db2.gz GHEIVXYVDDWCAG-SSDOTTSWSA-N 0 0 226.301 3.068 10 5 BGBERN CC[C@H](C)Sc1ccc([N+](=O)[O-])cc1N ZINC000052841859 171356973 /nfs/dbraw/zinc/35/69/73/171356973.db2.gz GHEIVXYVDDWCAG-ZETCQYMHSA-N 0 0 226.301 3.068 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H](C)O)o1 ZINC000052924867 178271719 /nfs/dbraw/zinc/27/17/19/178271719.db2.gz PCLKJVJFBCVHQP-SECBINFHSA-N 0 0 247.250 3.217 10 5 BGBERN Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H](C)O)o1 ZINC000052924868 178271307 /nfs/dbraw/zinc/27/13/07/178271307.db2.gz PCLKJVJFBCVHQP-VIFPVBQESA-N 0 0 247.250 3.217 10 5 BGBERN CC(C)[C@@H](C)Nc1c(F)c(F)ccc1[N+](=O)[O-] ZINC000053162953 167386188 /nfs/dbraw/zinc/38/61/88/167386188.db2.gz YSUVXAHLVMLPBC-SSDOTTSWSA-N 0 0 244.241 3.329 10 5 BGBERN CC(C)[C@H](C)Nc1c(F)c(F)ccc1[N+](=O)[O-] ZINC000053162956 188300146 /nfs/dbraw/zinc/30/01/46/188300146.db2.gz YSUVXAHLVMLPBC-ZETCQYMHSA-N 0 0 244.241 3.329 10 5 BGBERN CC(C)(C)CNc1c(F)c(F)ccc1[N+](=O)[O-] ZINC000053163804 166592023 /nfs/dbraw/zinc/59/20/23/166592023.db2.gz QSOUYKKLWCFMMH-UHFFFAOYSA-N 0 0 244.241 3.331 10 5 BGBERN Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1N ZINC000053278357 179308619 /nfs/dbraw/zinc/30/86/19/179308619.db2.gz HETHRSPXDMONQZ-UHFFFAOYSA-N 0 0 243.266 3.229 10 5 BGBERN Cc1ccc([C@@H](C)Nc2ccc([N+](=O)[O-])nc2)o1 ZINC000053297478 356218029 /nfs/dbraw/zinc/21/80/29/356218029.db2.gz CAWPCXDLACTPLQ-SECBINFHSA-N 0 0 247.254 3.064 10 5 BGBERN Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])nc2)o1 ZINC000053297482 356218199 /nfs/dbraw/zinc/21/81/99/356218199.db2.gz CAWPCXDLACTPLQ-VIFPVBQESA-N 0 0 247.254 3.064 10 5 BGBERN CCC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000054106856 168254831 /nfs/dbraw/zinc/25/48/31/168254831.db2.gz VSPYQQHSGMPNHD-UHFFFAOYSA-N 0 0 245.234 3.448 10 5 BGBERN CCC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000054106868 168254428 /nfs/dbraw/zinc/25/44/28/168254428.db2.gz YGRVVPKWDGRUSJ-UHFFFAOYSA-N 0 0 245.234 3.448 10 5 BGBERN Cc1ccc(Oc2cccc(F)c2[N+](=O)[O-])cn1 ZINC000054269272 178820971 /nfs/dbraw/zinc/82/09/71/178820971.db2.gz URKSEZBOQMPBKM-UHFFFAOYSA-N 0 0 248.213 3.230 10 5 BGBERN CCC(CC)N(C)c1cccc(F)c1[N+](=O)[O-] ZINC000054269473 168368479 /nfs/dbraw/zinc/36/84/79/168368479.db2.gz WJOISZMSUXLLBL-UHFFFAOYSA-N 0 0 240.278 3.359 10 5 BGBERN CCC(C)(C)C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000054403378 168261066 /nfs/dbraw/zinc/26/10/66/168261066.db2.gz HMVAMCWQNCRQHU-UHFFFAOYSA-N 0 0 235.283 3.143 10 5 BGBERN C[C@@H]1[C@@H](C)CCC[C@@H]1Nc1ccc([N+](=O)[O-])nc1 ZINC000054614544 177137932 /nfs/dbraw/zinc/13/79/32/177137932.db2.gz BVNCAWAYZGZXCR-UMNHJUIQSA-N 0 0 249.314 3.226 10 5 BGBERN C[C@H]1[C@H](Nc2ccc([N+](=O)[O-])nc2)CCC[C@@H]1C ZINC000054614551 188301017 /nfs/dbraw/zinc/30/10/17/188301017.db2.gz BVNCAWAYZGZXCR-HOSYDEDBSA-N 0 0 249.314 3.226 10 5 BGBERN Cc1cc2nc(Cl)ccc2c(C)c1[N+](=O)[O-] ZINC000057348913 525677276 /nfs/dbraw/zinc/67/72/76/525677276.db2.gz SBMQKVPADSLWSL-UHFFFAOYSA-N 0 0 236.658 3.413 10 5 BGBERN CCCNc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000058580891 169296332 /nfs/dbraw/zinc/29/63/32/169296332.db2.gz RWLKLHMVTRYAFE-UHFFFAOYSA-N 0 0 237.284 3.026 10 5 BGBERN O=[N+]([O-])c1ccccc1-c1nc2ccccc2o1 ZINC000059075688 398328274 /nfs/dbraw/zinc/32/82/74/398328274.db2.gz NBPVEFIYQAYAJW-UHFFFAOYSA-N 0 0 240.218 3.403 10 5 BGBERN Clc1ccnc2c1ccc1cccnc12 ZINC000059444042 385048632 /nfs/dbraw/zinc/04/86/32/385048632.db2.gz BAEVILLEIGDCDN-UHFFFAOYSA-N 0 0 214.655 3.436 10 5 BGBERN O=[N+]([O-])c1ccc2ccccc2c1Cl ZINC000059454347 182943107 /nfs/dbraw/zinc/94/31/07/182943107.db2.gz VMADQUDNIAMBCH-UHFFFAOYSA-N 0 0 207.616 3.401 10 5 BGBERN O=[N+]([O-])c1ccc2c(c1)n[nH]c2-c1ccccc1 ZINC000059638295 347229456 /nfs/dbraw/zinc/22/94/56/347229456.db2.gz MXIWPBDHLNPTQI-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN COc1cccc(-c2ccccc2[N+](=O)[O-])c1 ZINC000059671942 368333842 /nfs/dbraw/zinc/33/38/42/368333842.db2.gz FXCKQJIDZUXYTI-UHFFFAOYSA-N 0 0 229.235 3.270 10 5 BGBERN Cc1ncccc1Oc1ccc([N+](=O)[O-])cc1 ZINC000059913426 342875632 /nfs/dbraw/zinc/87/56/32/342875632.db2.gz FIZCWDFHYGZNKP-UHFFFAOYSA-N 0 0 230.223 3.091 10 5 BGBERN O=[N+]([O-])c1ccccc1-c1csc(Cl)n1 ZINC000061714190 345844546 /nfs/dbraw/zinc/84/45/46/345844546.db2.gz DZMLWSFXFORETO-UHFFFAOYSA-N 0 0 240.671 3.372 10 5 BGBERN CCNc1nc(-c2ccccc2[N+](=O)[O-])cs1 ZINC000061714347 170175497 /nfs/dbraw/zinc/17/54/97/170175497.db2.gz DLZNYOZOTPVIKE-UHFFFAOYSA-N 0 0 249.295 3.150 10 5 BGBERN Cc1cc(NCc2ccoc2)c([N+](=O)[O-])cc1C ZINC000063047481 178175639 /nfs/dbraw/zinc/17/56/39/178175639.db2.gz XYQWEHCGKVPERS-UHFFFAOYSA-N 0 0 246.266 3.417 10 5 BGBERN Cc1cc2cc([N+](=O)[O-])ccc2nc1Cl ZINC000063116320 178296366 /nfs/dbraw/zinc/29/63/66/178296366.db2.gz NHIDQEPZBFZZKQ-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN CCc1cc2cc([N+](=O)[O-])ccc2nc1Cl ZINC000063116322 171777107 /nfs/dbraw/zinc/77/71/07/171777107.db2.gz ZMAMZUFPIWZXQR-UHFFFAOYSA-N 0 0 236.658 3.359 10 5 BGBERN CCNc1nc2c(cc1C)cc(F)cc2[N+](=O)[O-] ZINC000063117089 170177386 /nfs/dbraw/zinc/17/73/86/170177386.db2.gz RCULNFPMRSVZKH-UHFFFAOYSA-N 0 0 249.245 3.022 10 5 BGBERN CNc1nc2c(ccc3cnccc32)cc1C ZINC000063117981 173487201 /nfs/dbraw/zinc/48/72/01/173487201.db2.gz ZFFTZNPOOQDCGV-UHFFFAOYSA-N 0 0 223.279 3.133 10 5 BGBERN CCCNc1nc2ccc([N+](=O)[O-])cc2cc1C ZINC000063118451 169296818 /nfs/dbraw/zinc/29/68/18/169296818.db2.gz IBBHQMOEMPJUEQ-UHFFFAOYSA-N 0 0 245.282 3.273 10 5 BGBERN CC1CCC(CNc2cc([N+](=O)[O-])ccn2)CC1 ZINC000063145902 168156478 /nfs/dbraw/zinc/15/64/78/168156478.db2.gz OEIBWVFLMUGNTO-UHFFFAOYSA-N 0 0 249.314 3.228 10 5 BGBERN Cc1c(F)cc2c(Cl)nccc2c1[N+](=O)[O-] ZINC000064033958 177607335 /nfs/dbraw/zinc/60/73/35/177607335.db2.gz NXBKLHYHGJJBRP-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN Cc1cc(-c2cccc([N+](=O)[O-])c2)ccc1O ZINC000065340384 177685414 /nfs/dbraw/zinc/68/54/14/177685414.db2.gz GRPIPCWPLVIXFN-UHFFFAOYSA-N 0 0 229.235 3.276 10 5 BGBERN Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1O ZINC000065340385 178326666 /nfs/dbraw/zinc/32/66/66/178326666.db2.gz QSMJBEUHHZMCMW-UHFFFAOYSA-N 0 0 229.235 3.276 10 5 BGBERN Cc1cc(O)cc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000065340386 188304290 /nfs/dbraw/zinc/30/42/90/188304290.db2.gz GZASDENAZDEXEL-UHFFFAOYSA-N 0 0 229.235 3.276 10 5 BGBERN O=[N+]([O-])c1cccc(-c2cc(O)cc(F)c2)c1 ZINC000065340887 182942663 /nfs/dbraw/zinc/94/26/63/182942663.db2.gz FQRMZCQSBWBKDB-UHFFFAOYSA-N 0 0 233.198 3.107 10 5 BGBERN O=c1c2ccccc2ccc2ccc(O)cc21 ZINC000065742874 488013915 /nfs/dbraw/zinc/01/39/15/488013915.db2.gz DZKWIQHKTSOUFU-UHFFFAOYSA-N 0 0 222.243 3.059 10 5 in-vitro BGBERN CC(C)(C)Nc1ccc([N+](=O)[O-])c2cnccc12 ZINC000067949509 368708299 /nfs/dbraw/zinc/70/82/99/368708299.db2.gz WOHQJHKCJUXTRM-UHFFFAOYSA-N 0 0 245.282 3.353 10 5 BGBERN CC(C)[C@@H](C)Nc1ccc([N+](=O)[O-])s1 ZINC000068622666 370823314 /nfs/dbraw/zinc/82/33/14/370823314.db2.gz AFFXWXHQFWOGCZ-SSDOTTSWSA-N 0 0 214.290 3.113 10 5 BGBERN CC(C)[C@H](C)Nc1ccc([N+](=O)[O-])s1 ZINC000068622670 370822943 /nfs/dbraw/zinc/82/29/43/370822943.db2.gz AFFXWXHQFWOGCZ-ZETCQYMHSA-N 0 0 214.290 3.113 10 5 BGBERN Cc1cc(N[C@@H]2C[C@H]3CC=C[C@@H]32)ccc1[N+](=O)[O-] ZINC000070141736 178183941 /nfs/dbraw/zinc/18/39/41/178183941.db2.gz WAJPGRGJNJRLFT-KGYLQXTDSA-N 0 0 244.294 3.280 10 5 BGBERN Cc1cc(N[C@@H]2C[C@@H]3CC=C[C@H]23)ccc1[N+](=O)[O-] ZINC000070141738 178184305 /nfs/dbraw/zinc/18/43/05/178184305.db2.gz WAJPGRGJNJRLFT-WCFLWFBJSA-N 0 0 244.294 3.280 10 5 BGBERN Cc1ccnc(NC2CCC(C)CC2)c1[N+](=O)[O-] ZINC000070495829 384567159 /nfs/dbraw/zinc/56/71/59/384567159.db2.gz ZHZCVWMIHRZFJV-UHFFFAOYSA-N 0 0 249.314 3.289 10 5 BGBERN Cc1ccnc(N[C@@H](C)c2ccco2)c1[N+](=O)[O-] ZINC000070495888 388729436 /nfs/dbraw/zinc/72/94/36/388729436.db2.gz XGCRUDHZSNLJFG-VIFPVBQESA-N 0 0 247.254 3.064 10 5 BGBERN Cc1ccnc(N[C@H](C)c2ccco2)c1[N+](=O)[O-] ZINC000070495889 179459906 /nfs/dbraw/zinc/45/99/06/179459906.db2.gz XGCRUDHZSNLJFG-SECBINFHSA-N 0 0 247.254 3.064 10 5 BGBERN Cn1c2ccc([N+](=O)[O-])cc2cc1C(C)(C)C ZINC000071625035 384225387 /nfs/dbraw/zinc/22/53/87/384225387.db2.gz VRGAZLNXPPQBNH-UHFFFAOYSA-N 0 0 232.283 3.384 10 5 BGBERN COc1ccc([N+](=O)[O-])c2ccn(C(C)C)c21 ZINC000071625151 175200856 /nfs/dbraw/zinc/20/08/56/175200856.db2.gz AMUOZMGQRZSDPM-UHFFFAOYSA-N 0 0 234.255 3.139 10 5 BGBERN Cc1cc2nc3ccccc3nc2cc1C ZINC000072107633 178303040 /nfs/dbraw/zinc/30/30/40/178303040.db2.gz AXTJIDAKPWEJCR-UHFFFAOYSA-N 0 0 208.264 3.400 10 5 BGBERN O=[N+]([O-])c1ccc2c3c(cccc31)-c1nccnc1-2 ZINC000072236475 182943111 /nfs/dbraw/zinc/94/31/11/182943111.db2.gz PJSAAQAFPMWMRZ-UHFFFAOYSA-N 0 0 249.229 3.185 10 5 BGBERN CC[C@H](Nc1cc(C)c([N+](=O)[O-])cn1)C(C)C ZINC000073000340 350564323 /nfs/dbraw/zinc/56/43/23/350564323.db2.gz VOOZOPHYJAYDJW-JTQLQIEISA-N 0 0 237.303 3.145 10 5 BGBERN CC[C@@H](Nc1cc(C)c([N+](=O)[O-])cn1)C(C)C ZINC000073000341 535809577 /nfs/dbraw/zinc/80/95/77/535809577.db2.gz VOOZOPHYJAYDJW-SNVBAGLBSA-N 0 0 237.303 3.145 10 5 BGBERN CCCNc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000075824436 169295195 /nfs/dbraw/zinc/29/51/95/169295195.db2.gz QWMVCGZOUCFNHX-UHFFFAOYSA-N 0 0 214.652 3.070 10 5 BGBERN CCCCNc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000075824440 168879620 /nfs/dbraw/zinc/87/96/20/168879620.db2.gz KJLNWVGZNVBHHP-UHFFFAOYSA-N 0 0 228.679 3.460 10 5 BGBERN CC(C)Nc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000075824459 167147319 /nfs/dbraw/zinc/14/73/19/167147319.db2.gz XONVFQQWWAEOJG-UHFFFAOYSA-N 0 0 214.652 3.069 10 5 BGBERN CC(C)CNc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000075824464 167017156 /nfs/dbraw/zinc/01/71/56/167017156.db2.gz ZHLYHIHGZBUGBP-UHFFFAOYSA-N 0 0 228.679 3.316 10 5 BGBERN Cc1sc(-c2ccc([N+](=O)[O-])cc2)cc1N ZINC000077095437 388673472 /nfs/dbraw/zinc/67/34/72/388673472.db2.gz RXMPUVRMRNAYAY-UHFFFAOYSA-N 0 0 234.280 3.214 10 5 BGBERN CCc1sc(-c2ccc([N+](=O)[O-])cc2)cc1N ZINC000077097697 172128794 /nfs/dbraw/zinc/12/87/94/172128794.db2.gz BRIWPULDOJDDBY-UHFFFAOYSA-N 0 0 248.307 3.468 10 5 BGBERN Cc1nc([N+](=O)[O-])c(C)c2[nH]c3ccccc3c21 ZINC000077311696 388674987 /nfs/dbraw/zinc/67/49/87/388674987.db2.gz XZMBOBNKABMBTG-UHFFFAOYSA-N 0 0 241.250 3.241 10 5 in-vitro BGBERN CC[C@@H](c1cccc(O)c1)[C@@H](C)C[N+](C)(C)[O-] ZINC000077313261 353349854 /nfs/dbraw/zinc/34/98/54/353349854.db2.gz QJMYEQICSAOVMO-SMDDNHRTSA-N 0 0 237.343 3.096 10 5 in-vitro BGBERN O=[N+]([O-])c1cc(F)ccc1-c1ccsc1 ZINC000079064579 384482304 /nfs/dbraw/zinc/48/23/04/384482304.db2.gz XVSFXGJLKBIYQI-UHFFFAOYSA-N 0 0 223.228 3.462 10 5 BGBERN O=[N+]([O-])c1cccc(-c2cc(F)ccc2O)c1 ZINC000079455288 350940157 /nfs/dbraw/zinc/94/01/57/350940157.db2.gz JFTCEWMTIIYGLJ-UHFFFAOYSA-N 0 0 233.198 3.107 10 5 BGBERN O=[N+]([O-])c1ccc(N2CC[C@H]3CCCC[C@@H]32)cc1 ZINC000080972896 345456987 /nfs/dbraw/zinc/45/69/87/345456987.db2.gz GGTCOJWIQMYEMF-RISCZKNCSA-N 0 0 246.310 3.364 10 5 BGBERN Cc1ccc(-c2ccc([N+](=O)[O-])c(C=O)c2)cc1 ZINC000081162853 370855887 /nfs/dbraw/zinc/85/58/87/370855887.db2.gz KUKJVWPDNAPPOH-UHFFFAOYSA-N 0 0 241.246 3.383 10 5 BGBERN O=[N+]([O-])c1cnccc1-c1cccc(Cl)c1 ZINC000081972703 537846048 /nfs/dbraw/zinc/84/60/48/537846048.db2.gz QUPYIVPKJHPIGU-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN COc1cc(C)c([N+](=O)[O-])cc1C(C)(C)C ZINC000082599936 518131296 /nfs/dbraw/zinc/13/12/96/518131296.db2.gz XZZSGPYXQXQYNL-UHFFFAOYSA-N 0 0 223.272 3.209 10 5 BGBERN O=C(Cc1ccccc1)c1ccc([N+](=O)[O-])s1 ZINC000083184911 182044881 /nfs/dbraw/zinc/04/48/81/182044881.db2.gz YFMQZJKTBNLMNF-UHFFFAOYSA-N 0 0 247.275 3.082 10 5 BGBERN O=CC(=O)c1c2ccccc2cc2ccccc21 ZINC000083230194 182849599 /nfs/dbraw/zinc/84/95/99/182849599.db2.gz RIGHAVNUYYPUSR-UHFFFAOYSA-N 0 0 234.254 3.375 10 5 BGBERN O=[N+]([O-])c1ccc(Cl)nc1-c1ccccc1 ZINC000083255493 384367252 /nfs/dbraw/zinc/36/72/52/384367252.db2.gz IGMJZXTVWRCLKZ-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN Cc1cccc([N+](=O)[O-])c1NCCC(C)C ZINC000083351911 179206159 /nfs/dbraw/zinc/20/61/59/179206159.db2.gz NPOWTVHGOSGTBN-UHFFFAOYSA-N 0 0 222.288 3.361 10 5 BGBERN O=[N+]([O-])c1ccc2sc(C(F)(F)F)nc2c1 ZINC000085554766 384390451 /nfs/dbraw/zinc/39/04/51/384390451.db2.gz ZEANDFSDYVQOBT-UHFFFAOYSA-N 0 0 248.185 3.223 10 5 BGBERN Cc1ccc([N+](=O)[O-])c(N[C@@H](C)C(C)C)c1 ZINC000087150687 135107880 /nfs/dbraw/zinc/10/78/80/135107880.db2.gz NCYLHZMYQPOAKA-JTQLQIEISA-N 0 0 222.288 3.360 10 5 BGBERN Cc1ccc([N+](=O)[O-])c(N[C@H](C)C(C)C)c1 ZINC000087150689 135107914 /nfs/dbraw/zinc/10/79/14/135107914.db2.gz NCYLHZMYQPOAKA-SNVBAGLBSA-N 0 0 222.288 3.360 10 5 BGBERN CC(C)c1cc2c(cccc2[N+](=O)[O-])[nH]1 ZINC000088242466 368337530 /nfs/dbraw/zinc/33/75/30/368337530.db2.gz ZBYMCADIOHXOLC-UHFFFAOYSA-N 0 0 204.229 3.200 10 5 BGBERN CC(C)(C)c1cc2ccc([N+](=O)[O-])cc2[nH]1 ZINC000088259888 386967006 /nfs/dbraw/zinc/96/70/06/386967006.db2.gz COQNCAZGNLRPHM-UHFFFAOYSA-N 0 0 218.256 3.374 10 5 BGBERN O=[N+]([O-])c1ccc(F)cc1N[C@H]1CC=CCC1 ZINC000088748984 135526226 /nfs/dbraw/zinc/52/62/26/135526226.db2.gz GYNBJFIQVZUVFO-JTQLQIEISA-N 0 0 236.246 3.255 10 5 BGBERN O=[N+]([O-])c1ccc(F)cc1N[C@@H]1CC=CCC1 ZINC000088748985 356805944 /nfs/dbraw/zinc/80/59/44/356805944.db2.gz GYNBJFIQVZUVFO-SNVBAGLBSA-N 0 0 236.246 3.255 10 5 BGBERN CC1(C)CC(C)(C)c2cc([N+](=O)[O-])ccc2O1 ZINC000090367506 167886244 /nfs/dbraw/zinc/88/62/44/167886244.db2.gz FZVSBBGNAOZOFO-UHFFFAOYSA-N 0 0 235.283 3.434 10 5 BGBERN CC1=N[C@@H]1c1ccc([N+](=O)[O-])c2ccccc21 ZINC000090375264 168137319 /nfs/dbraw/zinc/13/73/19/168137319.db2.gz UDDIDODFTPQOPR-ZDUSSCGKSA-N 0 0 226.235 3.264 10 5 BGBERN CC1=N[C@H]1c1ccc([N+](=O)[O-])c2ccccc21 ZINC000090375265 168138142 /nfs/dbraw/zinc/13/81/42/168138142.db2.gz UDDIDODFTPQOPR-CYBMUJFWSA-N 0 0 226.235 3.264 10 5 BGBERN Cc1cc2c(ccc(Cl)c2[N+](=O)[O-])cn1 ZINC000090411381 178282529 /nfs/dbraw/zinc/28/25/29/178282529.db2.gz LZWGQSIDFIXERP-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN CC1(C)CC(C)(C)c2cccc([N+](=O)[O-])c2O1 ZINC000090469342 388503786 /nfs/dbraw/zinc/50/37/86/388503786.db2.gz IQEFTMXRZAVAQO-UHFFFAOYSA-N 0 0 235.283 3.434 10 5 BGBERN O=c1cc2ccccn2c2c(Cl)cccc12 ZINC000090650860 346970660 /nfs/dbraw/zinc/97/06/60/346970660.db2.gz FLJBLCAZPFDCPE-UHFFFAOYSA-N 0 0 229.666 3.106 10 5 BGBERN O=Cc1cc(Oc2ccccc2)ccc1[N+](=O)[O-] ZINC000090668856 363547291 /nfs/dbraw/zinc/54/72/91/363547291.db2.gz QWFFVZTVVZXQEL-UHFFFAOYSA-N 0 0 243.218 3.200 10 5 BGBERN Cc1cnc(NC2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000090691983 388471384 /nfs/dbraw/zinc/47/13/84/388471384.db2.gz IGQLCBANMPCAKN-UHFFFAOYSA-N 0 0 249.314 3.289 10 5 BGBERN CC[C@H](Nc1ncc(C)cc1[N+](=O)[O-])C(C)C ZINC000090692155 363561753 /nfs/dbraw/zinc/56/17/53/363561753.db2.gz DELNBBSRUCJRID-JTQLQIEISA-N 0 0 237.303 3.145 10 5 BGBERN CC[C@@H](Nc1ncc(C)cc1[N+](=O)[O-])C(C)C ZINC000090692156 363562449 /nfs/dbraw/zinc/56/24/49/363562449.db2.gz DELNBBSRUCJRID-SNVBAGLBSA-N 0 0 237.303 3.145 10 5 BGBERN Cc1cnc(N[C@@H](C)C2CCCC2)c([N+](=O)[O-])c1 ZINC000090692392 363560587 /nfs/dbraw/zinc/56/05/87/363560587.db2.gz STJXBOPRKOTDEP-JTQLQIEISA-N 0 0 249.314 3.289 10 5 BGBERN Cc1cnc(N[C@H](C)C2CCCC2)c([N+](=O)[O-])c1 ZINC000090692393 135552127 /nfs/dbraw/zinc/55/21/27/135552127.db2.gz STJXBOPRKOTDEP-SNVBAGLBSA-N 0 0 249.314 3.289 10 5 BGBERN CCC(=O)c1ccc2ccc3cccnc3c2n1 ZINC000091690610 168257490 /nfs/dbraw/zinc/25/74/90/168257490.db2.gz WRUYVIQMLRTNJB-UHFFFAOYSA-N 0 0 236.274 3.376 10 5 BGBERN Cc1cc2c([N+](=O)[O-])ccc(C)c2nc1Cl ZINC000091692753 178282623 /nfs/dbraw/zinc/28/26/23/178282623.db2.gz AUDQMRJVTNZBCT-UHFFFAOYSA-N 0 0 236.658 3.413 10 5 BGBERN Cc1cc(N[C@@H](C)c2ccco2)ncc1[N+](=O)[O-] ZINC000092026773 178180487 /nfs/dbraw/zinc/18/04/87/178180487.db2.gz SPHPOFZVHNRQEK-VIFPVBQESA-N 0 0 247.254 3.064 10 5 BGBERN Cc1cc(N[C@H](C)c2ccco2)ncc1[N+](=O)[O-] ZINC000092026774 178187139 /nfs/dbraw/zinc/18/71/39/178187139.db2.gz SPHPOFZVHNRQEK-SECBINFHSA-N 0 0 247.254 3.064 10 5 BGBERN CCOc1cc(NC(C)(C)C)ccc1[N+](=O)[O-] ZINC000092581582 345639844 /nfs/dbraw/zinc/63/98/44/345639844.db2.gz MORRRNWQXNLBND-UHFFFAOYSA-N 0 0 238.287 3.204 10 5 BGBERN O=[N+]([O-])c1cccc(N(C2CC2)C(F)(F)F)c1 ZINC000095079184 388758084 /nfs/dbraw/zinc/75/80/84/388758084.db2.gz JOLDTJVDILFJJL-UHFFFAOYSA-N 0 0 246.188 3.083 10 5 BGBERN O=[N+]([O-])c1ccc(N(C2CC2)C(F)(F)F)cc1 ZINC000095079639 384355963 /nfs/dbraw/zinc/35/59/63/384355963.db2.gz UPOGXDGPVJBHAV-UHFFFAOYSA-N 0 0 246.188 3.083 10 5 BGBERN O=[N+]([O-])c1ccccc1N(C1CC1)C(F)(F)F ZINC000095079876 388757894 /nfs/dbraw/zinc/75/78/94/388757894.db2.gz QLWWWIKIHUKLGZ-UHFFFAOYSA-N 0 0 246.188 3.083 10 5 BGBERN CC(C)N(c1ccccc1[N+](=O)[O-])C(F)(F)F ZINC000095088041 188319292 /nfs/dbraw/zinc/31/92/92/188319292.db2.gz JGZSGVXMOIHZFU-UHFFFAOYSA-N 0 0 248.204 3.329 10 5 BGBERN CC(C)N(c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000095088047 188318747 /nfs/dbraw/zinc/31/87/47/188318747.db2.gz JNLXSRPPCHVQMF-UHFFFAOYSA-N 0 0 248.204 3.329 10 5 BGBERN CC(C)N(c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000095088056 188319138 /nfs/dbraw/zinc/31/91/38/188319138.db2.gz WJYADJUIWSSCFQ-UHFFFAOYSA-N 0 0 248.204 3.329 10 5 BGBERN CCc1cc(Cl)c2cc([N+](=O)[O-])ccc2n1 ZINC000095218332 385682767 /nfs/dbraw/zinc/68/27/67/385682767.db2.gz DVALUKKAYGDHNG-UHFFFAOYSA-N 0 0 236.658 3.359 10 5 BGBERN CC(C)c1cccc(OC2CC2)c1[N+](=O)[O-] ZINC000095721110 167635428 /nfs/dbraw/zinc/63/54/28/167635428.db2.gz JOMAIORUIIQVAR-UHFFFAOYSA-N 0 0 221.256 3.259 10 5 BGBERN CC(C)c1ccc(OC2CC2)cc1[N+](=O)[O-] ZINC000095723238 167609409 /nfs/dbraw/zinc/60/94/09/167609409.db2.gz HNFAZKWCRKBLAU-UHFFFAOYSA-N 0 0 221.256 3.259 10 5 BGBERN CC(C)c1cc(OC2CC2)ccc1[N+](=O)[O-] ZINC000095727178 167576610 /nfs/dbraw/zinc/57/66/10/167576610.db2.gz ZPXBIQWKJILKPZ-UHFFFAOYSA-N 0 0 221.256 3.259 10 5 BGBERN O=[N+]([O-])c1ccc2cc(Cl)nc(Cl)c2c1 ZINC000095775346 182942160 /nfs/dbraw/zinc/94/21/60/182942160.db2.gz LSGCGIWPWBKFKR-UHFFFAOYSA-N 0 0 243.049 3.450 10 5 BGBERN Cc1c(O)ccc([N+](=O)[O-])c1-c1ccccc1 ZINC000095924633 388789726 /nfs/dbraw/zinc/78/97/26/388789726.db2.gz MUGBWHCKSWFXDP-UHFFFAOYSA-N 0 0 229.235 3.276 10 5 BGBERN Cc1c(C(F)F)[nH]c2cccc([N+](=O)[O-])c12 ZINC000095930913 177574521 /nfs/dbraw/zinc/57/45/21/177574521.db2.gz AUXAJVNFFFUJNX-UHFFFAOYSA-N 0 0 226.182 3.322 10 5 BGBERN CCCc1cc2c(cccc2[N+](=O)[O-])[nH]1 ZINC000095930915 169567811 /nfs/dbraw/zinc/56/78/11/169567811.db2.gz CYTMBRXTAYNLIS-UHFFFAOYSA-N 0 0 204.229 3.029 10 5 BGBERN CCCc1[nH]c2cccc([N+](=O)[O-])c2c1C ZINC000095930924 187455651 /nfs/dbraw/zinc/45/56/51/187455651.db2.gz GEDPZNIKBNILHJ-UHFFFAOYSA-N 0 0 218.256 3.337 10 5 BGBERN CCC(CC)Oc1ccc([N+](=O)[O-])cc1F ZINC000095931390 168395626 /nfs/dbraw/zinc/39/56/26/168395626.db2.gz TXUCWHVRWZPTDL-UHFFFAOYSA-N 0 0 227.235 3.301 10 5 BGBERN OC(=S)c1ccc2nc3ccccc3nc2c1 ZINC000095931799 187288795 /nfs/dbraw/zinc/28/87/95/187288795.db2.gz XEVNYYZSJQHQNR-UHFFFAOYSA-N 0 0 240.287 3.017 10 5 BGBERN O=[N+]([O-])CCc1ccc2[nH]c3ccccc3c2c1 ZINC000095932481 388792168 /nfs/dbraw/zinc/79/21/68/388792168.db2.gz LJPQZVCMRYUOBC-UHFFFAOYSA-N 0 0 240.262 3.140 10 5 BGBERN O=[N+]([O-])c1cc(C(F)F)ccc1Cl ZINC000095935166 398056093 /nfs/dbraw/zinc/05/60/93/398056093.db2.gz XMWDAPPKYATHDH-UHFFFAOYSA-N 0 0 207.563 3.186 10 5 BGBERN Cc1ccc(OC(C)(C)C)c([N+](=O)[O-])c1 ZINC000096347804 178808362 /nfs/dbraw/zinc/80/83/62/178808362.db2.gz YFDINFAXPXAYFW-UHFFFAOYSA-N 0 0 209.245 3.081 10 5 BGBERN CC(C)CCCCNc1ncccc1[N+](=O)[O-] ZINC000096867152 166801343 /nfs/dbraw/zinc/80/13/43/166801343.db2.gz PALUCCJDJXVJCG-UHFFFAOYSA-N 0 0 237.303 3.228 10 5 BGBERN CC(C)CCCCNc1ccc([N+](=O)[O-])cn1 ZINC000096867185 166800949 /nfs/dbraw/zinc/80/09/49/166800949.db2.gz IIUKLTPGTYKSFW-UHFFFAOYSA-N 0 0 237.303 3.228 10 5 BGBERN CCc1cc(OC(F)(F)F)ccc1[N+](=O)[O-] ZINC000098044427 344137306 /nfs/dbraw/zinc/13/73/06/344137306.db2.gz LNBLRMOUJLVDQM-UHFFFAOYSA-N 0 0 235.161 3.056 10 5 BGBERN COc1cc(Nc2ccccc2)ccc1[N+](=O)[O-] ZINC000098090632 384041593 /nfs/dbraw/zinc/04/15/93/384041593.db2.gz HPORJFLJVQDEAV-UHFFFAOYSA-N 0 0 244.250 3.347 10 5 BGBERN O=[N+]([O-])c1cccc([C@H]2C[C@H]2C(F)(F)F)c1 ZINC000098091176 182948218 /nfs/dbraw/zinc/94/82/18/182948218.db2.gz DHBWUJBSDNVHTQ-RKDXNWHRSA-N 0 0 231.173 3.261 10 5 BGBERN COc1cccc(Nc2ccccc2)c1[N+](=O)[O-] ZINC000098178582 175281072 /nfs/dbraw/zinc/28/10/72/175281072.db2.gz BBAWDRWLGRAVAF-UHFFFAOYSA-N 0 0 244.250 3.347 10 5 BGBERN C=Cc1ccc(-c2ccc([N+](=O)[O-])cn2)cc1 ZINC000098179700 191061915 /nfs/dbraw/zinc/06/19/15/191061915.db2.gz JOLURQVLPWJMBA-UHFFFAOYSA-N 0 0 226.235 3.300 10 5 BGBERN CCC(=O)[C@@H](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000104162757 168251620 /nfs/dbraw/zinc/25/16/20/168251620.db2.gz IFRHFWQHJDMFLD-JTQLQIEISA-N 0 0 235.283 3.143 10 5 BGBERN CCC(=O)[C@H](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000104162759 168252676 /nfs/dbraw/zinc/25/26/76/168252676.db2.gz IFRHFWQHJDMFLD-SNVBAGLBSA-N 0 0 235.283 3.143 10 5 BGBERN CCC(=O)[C@@H](C)CCc1ccccc1[N+](=O)[O-] ZINC000104164155 168251707 /nfs/dbraw/zinc/25/17/07/168251707.db2.gz ZHAGZWLNYWHWKY-JTQLQIEISA-N 0 0 235.283 3.143 10 5 BGBERN CCC(=O)[C@H](C)CCc1ccccc1[N+](=O)[O-] ZINC000104164158 168252293 /nfs/dbraw/zinc/25/22/93/168252293.db2.gz ZHAGZWLNYWHWKY-SNVBAGLBSA-N 0 0 235.283 3.143 10 5 BGBERN CCCNc1ccc([N+](=O)[O-])c(OCCC)c1 ZINC000104252144 169294874 /nfs/dbraw/zinc/29/48/74/169294874.db2.gz IAFDFZUZMPTKHP-UHFFFAOYSA-N 0 0 238.287 3.206 10 5 BGBERN CCC(CC)[C@@H](C)Nc1ncccc1[N+](=O)[O-] ZINC000104438506 168399024 /nfs/dbraw/zinc/39/90/24/168399024.db2.gz KXPIZJDWBJRLKG-SECBINFHSA-N 0 0 237.303 3.226 10 5 BGBERN CCC(CC)[C@@H](C)Nc1ccc([N+](=O)[O-])cn1 ZINC000104438511 168399557 /nfs/dbraw/zinc/39/95/57/168399557.db2.gz PTZMGKOJYXRYLG-SECBINFHSA-N 0 0 237.303 3.226 10 5 BGBERN COc1cc(N[C@H](C)C(C)C)ccc1[N+](=O)[O-] ZINC000111046106 175004252 /nfs/dbraw/zinc/00/42/52/175004252.db2.gz OMCUBUCCDQLJLP-SECBINFHSA-N 0 0 238.287 3.060 10 5 BGBERN COc1cc(N[C@@H](C)C(C)C)ccc1[N+](=O)[O-] ZINC000111046108 175003531 /nfs/dbraw/zinc/00/35/31/175003531.db2.gz OMCUBUCCDQLJLP-VIFPVBQESA-N 0 0 238.287 3.060 10 5 BGBERN C[C@@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1C(F)F ZINC000111290898 634529674 /nfs/dbraw/zinc/52/96/74/634529674.db2.gz PQXZADDVUUDPPT-LDWIPMOCSA-N 0 0 242.225 3.353 10 5 BGBERN Oc1cccc2cc3cccc(O)c3cc12 ZINC000113818080 183298630 /nfs/dbraw/zinc/29/86/30/183298630.db2.gz WUDFEXSJURUGSD-UHFFFAOYSA-N 0 0 210.232 3.404 10 5 BGBERN CC(C)(C)c1ccc([N+](=O)[O-])cc1/C=C/CCO ZINC000113849250 345755293 /nfs/dbraw/zinc/75/52/93/345755293.db2.gz BERFICNYQBLRDG-GQCTYLIASA-N 0 0 249.310 3.288 10 5 BGBERN O=[N+]([O-])CCc1ccc(Nc2ccccc2)cc1 ZINC000113990947 345755250 /nfs/dbraw/zinc/75/52/50/345755250.db2.gz UVPJEUOCTBVBTO-UHFFFAOYSA-N 0 0 242.278 3.249 10 5 BGBERN O=[N+]([O-])CCc1ccc(OC2CCCCC2)cc1 ZINC000113991591 345755708 /nfs/dbraw/zinc/75/57/08/345755708.db2.gz RMPPKACRHRBJHK-UHFFFAOYSA-N 0 0 249.310 3.217 10 5 BGBERN O=[N+]([O-])CCc1cccc(-c2ccccc2)c1 ZINC000113992952 345755612 /nfs/dbraw/zinc/75/56/12/345755612.db2.gz LVXUGOSAFIYYJI-UHFFFAOYSA-N 0 0 227.263 3.173 10 5 BGBERN CC(C)n1ccc2ccc([N+](=O)[O-])cc21 ZINC000114184048 344684357 /nfs/dbraw/zinc/68/43/57/344684357.db2.gz QQMTUIVXEAHQHJ-UHFFFAOYSA-N 0 0 204.229 3.130 10 5 BGBERN O=[N+]([O-])/C=C/c1cc2ccccc2s1 ZINC000114603285 348951218 /nfs/dbraw/zinc/95/12/18/348951218.db2.gz NPUPTMQXBWIESM-AATRIKPKSA-N 0 0 205.238 3.149 10 5 BGBERN Cc1ccc2nc(N)c3ccccc3c2c1 ZINC000114724949 388589766 /nfs/dbraw/zinc/58/97/66/388589766.db2.gz KBKBKJBOCWLQSJ-UHFFFAOYSA-N 0 0 208.264 3.279 10 5 BGBERN CCCc1ccc2c(c1)nc(N)c1ncccc21 ZINC000115014532 368967275 /nfs/dbraw/zinc/96/72/75/368967275.db2.gz WXXUZPBABZSGFQ-UHFFFAOYSA-N 0 0 237.306 3.318 10 5 BGBERN C=Cc1ccc2c(c1)nc(N)c1ncccc21 ZINC000115016999 368967401 /nfs/dbraw/zinc/96/74/01/368967401.db2.gz AFZKXBYDHLHPKL-UHFFFAOYSA-N 0 0 221.263 3.008 10 5 BGBERN C=Cc1cnc2c(N)nc3ccccc3c2c1 ZINC000115018006 346184220 /nfs/dbraw/zinc/18/42/20/346184220.db2.gz NSKSUQLAYMJROG-UHFFFAOYSA-N 0 0 221.263 3.008 10 5 BGBERN CCCc1cnc2c(N)nc3ccccc3c2c1 ZINC000115018287 346185781 /nfs/dbraw/zinc/18/57/81/346185781.db2.gz IRJPGYSQAHGNJL-UHFFFAOYSA-N 0 0 237.306 3.318 10 5 BGBERN CC(C)c1ccc2c(c1)nc(N)c1ncccc21 ZINC000115019003 368967390 /nfs/dbraw/zinc/96/73/90/368967390.db2.gz LRWZEQJVOABXMP-UHFFFAOYSA-N 0 0 237.306 3.489 10 5 BGBERN C=Cc1cnc2c(N)nc3cc(C)ccc3c2c1 ZINC000115020278 346186696 /nfs/dbraw/zinc/18/66/96/346186696.db2.gz OIKVLMNKDNDGDD-UHFFFAOYSA-N 0 0 235.290 3.317 10 5 BGBERN CCc1cnc2c(N)nc3cc(C)ccc3c2c1 ZINC000115023732 368968795 /nfs/dbraw/zinc/96/87/95/368968795.db2.gz QDJIBFBHJADUMX-UHFFFAOYSA-N 0 0 237.306 3.236 10 5 BGBERN CC(C)c1cnc2c(N)nc3ccccc3c2c1 ZINC000115024508 368968613 /nfs/dbraw/zinc/96/86/13/368968613.db2.gz OHUCKJDIHMKDCP-UHFFFAOYSA-N 0 0 237.306 3.489 10 5 BGBERN C=Cc1ccc2c3ccccc3nc(N)c2n1 ZINC000115145254 368976186 /nfs/dbraw/zinc/97/61/86/368976186.db2.gz MHUQKONNHUBOAF-UHFFFAOYSA-N 0 0 221.263 3.008 10 5 BGBERN O=[N+]([O-])c1cc2c[nH]nc2c(-c2ccccc2)c1 ZINC000116227586 342922703 /nfs/dbraw/zinc/92/27/03/342922703.db2.gz UJSQZDUNXBHZGL-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN Cc1cc([N+](=O)[O-])cc(-c2ccccc2)c1N ZINC000116227701 342922505 /nfs/dbraw/zinc/92/25/05/342922505.db2.gz GZHHVOJODYKEQX-UHFFFAOYSA-N 0 0 228.251 3.152 10 5 BGBERN CC(C)(C)c1c[nH]c2ccc([N+](=O)[O-])cc21 ZINC000116248275 370747672 /nfs/dbraw/zinc/74/76/72/370747672.db2.gz PDTVHDXZDIUULT-UHFFFAOYSA-N 0 0 218.256 3.374 10 5 BGBERN CC1(c2cc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000116250770 347095239 /nfs/dbraw/zinc/09/52/39/347095239.db2.gz DOXSXFHSMYPMEE-UHFFFAOYSA-N 0 0 216.240 3.128 10 5 BGBERN Cc1c([N+](=O)[O-])ccc(C(C)(C)C)c1[N+](=O)[O-] ZINC000116251214 370748067 /nfs/dbraw/zinc/74/80/67/370748067.db2.gz FKGAMHZFRUTLGE-UHFFFAOYSA-N 0 0 238.243 3.109 10 5 BGBERN CC(C)(C)n1ccc2cc([N+](=O)[O-])ccc21 ZINC000116251355 409665364 /nfs/dbraw/zinc/66/53/64/409665364.db2.gz BBQUWLCGRDNGKD-UHFFFAOYSA-N 0 0 218.256 3.305 10 5 BGBERN O=[N+]([O-])c1cccc2cc(-c3ccccn3)[nH]c21 ZINC000116775859 344735680 /nfs/dbraw/zinc/73/56/80/344735680.db2.gz JNRPMXXGOPFGTE-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1F ZINC000117055937 589072147 /nfs/dbraw/zinc/07/21/47/589072147.db2.gz IGABOSIUTLTMLJ-UHFFFAOYSA-N 0 0 243.543 3.406 10 5 BGBERN O=[N+]([O-])c1cnc2[nH]c(-c3ccccc3)cc2c1 ZINC000117064921 342943446 /nfs/dbraw/zinc/94/34/46/342943446.db2.gz AFQJPDPILPEKME-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN O=CC(=O)c1cc2ccccc2c2ccccc12 ZINC000117151908 342945529 /nfs/dbraw/zinc/94/55/29/342945529.db2.gz ARXFUZJEMOAOBQ-UHFFFAOYSA-N 0 0 234.254 3.375 10 5 BGBERN COc1ccc([N+](=O)[O-])c(Oc2ccccc2)c1 ZINC000117652366 343011232 /nfs/dbraw/zinc/01/12/32/343011232.db2.gz RQATWTDENKCFKO-UHFFFAOYSA-N 0 0 245.234 3.396 10 5 BGBERN Cc1ccc([N+](=O)[O-])cc1Oc1cccnc1 ZINC000117821896 343018050 /nfs/dbraw/zinc/01/80/50/343018050.db2.gz OARIZQFUPOGMCR-UHFFFAOYSA-N 0 0 230.223 3.091 10 5 BGBERN O=[N+]([O-])c1cccc2c1Nc1ccccc1O2 ZINC000117867256 384686411 /nfs/dbraw/zinc/68/64/11/384686411.db2.gz GCNGLZIYAVZWBJ-UHFFFAOYSA-N 0 0 228.207 3.444 10 5 BGBERN C=Cc1ccc([N+](=O)[O-])cc1OC(C)C ZINC000118115720 343039918 /nfs/dbraw/zinc/03/99/18/343039918.db2.gz NEGIRWXKQSHFDC-UHFFFAOYSA-N 0 0 207.229 3.025 10 5 BGBERN Cc1nc(Cl)cc2c1cccc2[N+](=O)[O-] ZINC000118262771 388728724 /nfs/dbraw/zinc/72/87/24/388728724.db2.gz BTTXOHDMMANKDJ-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN CC(C)c1ccc(Br)cc1[N+](=O)[O-] ZINC000118629239 187981456 /nfs/dbraw/zinc/98/14/56/187981456.db2.gz WVCPCMHIQBPUHQ-UHFFFAOYSA-N 0 0 244.088 3.481 10 5 BGBERN Cc1c(C2CC2)cc([N+](=O)[O-])c(N)c1C1CC1 ZINC000118635295 343051905 /nfs/dbraw/zinc/05/19/05/343051905.db2.gz WQBVYHKBJHEELQ-UHFFFAOYSA-N 0 0 232.283 3.240 10 5 BGBERN C/C=C/CCNc1cc(C)ccc1[N+](=O)[O-] ZINC000122887052 188577241 /nfs/dbraw/zinc/57/72/41/188577241.db2.gz CXEJPODQSGYLOL-ONEGZZNKSA-N 0 0 220.272 3.281 10 5 BGBERN C/C=C/CCNc1ccc([N+](=O)[O-])cc1F ZINC000123773109 188046450 /nfs/dbraw/zinc/04/64/50/188046450.db2.gz OUYPQNPCWXUHRP-NSCUHMNNSA-N 0 0 224.235 3.112 10 5 BGBERN C/C=C/CCNc1cccc(F)c1[N+](=O)[O-] ZINC000123775985 187355999 /nfs/dbraw/zinc/35/59/99/187355999.db2.gz XSIVFBJEIBNVJY-NSCUHMNNSA-N 0 0 224.235 3.112 10 5 BGBERN C/C=C/CCNc1ccc(F)cc1[N+](=O)[O-] ZINC000123783600 188046286 /nfs/dbraw/zinc/04/62/86/188046286.db2.gz PFYFVYWSLWOZDW-NSCUHMNNSA-N 0 0 224.235 3.112 10 5 BGBERN C/C=C/CCNc1ccc([N+](=O)[O-])c(C)c1 ZINC000123785718 187356929 /nfs/dbraw/zinc/35/69/29/187356929.db2.gz PFHCPTCLXMKOAQ-ONEGZZNKSA-N 0 0 220.272 3.281 10 5 BGBERN Cc1nc(N[C@@H](C)C(C)(C)C)ccc1[N+](=O)[O-] ZINC000125369540 180023044 /nfs/dbraw/zinc/02/30/44/180023044.db2.gz KUVVKUQTRXPWPI-VIFPVBQESA-N 0 0 237.303 3.145 10 5 BGBERN O=[N+]([O-])c1ccc2c(ccn2CC(F)(F)F)c1 ZINC000128530972 349335283 /nfs/dbraw/zinc/33/52/83/349335283.db2.gz IXILJHMQMDYXPL-UHFFFAOYSA-N 0 0 244.172 3.112 10 5 BGBERN C/C=C/CCNc1ccc(C)cc1[N+](=O)[O-] ZINC000128893116 187707847 /nfs/dbraw/zinc/70/78/47/187707847.db2.gz KFNRQUULWWCNDZ-ONEGZZNKSA-N 0 0 220.272 3.281 10 5 BGBERN C/C=C/CCNc1ccc([N+](=O)[O-])cc1C ZINC000128893353 188221157 /nfs/dbraw/zinc/22/11/57/188221157.db2.gz VLTFLLCOJPNILS-ONEGZZNKSA-N 0 0 220.272 3.281 10 5 BGBERN C[C@H](Nc1ccccc1[N+](=O)[O-])C(C)(C)C ZINC000129967321 387316595 /nfs/dbraw/zinc/31/65/95/387316595.db2.gz QDRIDHPDUYXAMF-VIFPVBQESA-N 0 0 222.288 3.441 10 5 BGBERN C[C@@H](Nc1ccccc1[N+](=O)[O-])C(C)(C)C ZINC000129967547 387317475 /nfs/dbraw/zinc/31/74/75/387317475.db2.gz QDRIDHPDUYXAMF-SECBINFHSA-N 0 0 222.288 3.441 10 5 BGBERN C[C@H](Nc1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000133881455 487820872 /nfs/dbraw/zinc/82/08/72/487820872.db2.gz IAJZFPIZUBAWHA-VIFPVBQESA-N 0 0 222.288 3.441 10 5 BGBERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000133881663 487821019 /nfs/dbraw/zinc/82/10/19/487821019.db2.gz IAJZFPIZUBAWHA-SECBINFHSA-N 0 0 222.288 3.441 10 5 BGBERN C[C@H](NCc1ccoc1)c1ccccc1[N+](=O)[O-] ZINC000135458176 592013455 /nfs/dbraw/zinc/01/34/55/592013455.db2.gz AGLAPICEMHRQNE-JTQLQIEISA-N 0 0 246.266 3.039 10 5 BGBERN C[C@@H](NCc1ccoc1)c1ccccc1[N+](=O)[O-] ZINC000135458198 582753903 /nfs/dbraw/zinc/75/39/03/582753903.db2.gz AGLAPICEMHRQNE-SNVBAGLBSA-N 0 0 246.266 3.039 10 5 BGBERN O=[N+]([O-])c1cccc(Cl)c1C(F)(F)F ZINC000135750185 182944982 /nfs/dbraw/zinc/94/49/82/182944982.db2.gz IWCFMULLAZZURY-UHFFFAOYSA-N 0 0 225.553 3.267 10 5 BGBERN CCc1cc(C)nc2c1cc(OC)cc2[N+](=O)[O-] ZINC000136115363 345806202 /nfs/dbraw/zinc/80/62/02/345806202.db2.gz GAEZKUBXYLZDNO-UHFFFAOYSA-N 0 0 246.266 3.022 10 5 BGBERN C[C@H](Nc1cc(F)ccc1[N+](=O)[O-])C1CCC1 ZINC000137875599 387376870 /nfs/dbraw/zinc/37/68/70/387376870.db2.gz POZOYNCCVOHDEP-QMMMGPOBSA-N 0 0 238.262 3.334 10 5 BGBERN C[C@@H](Nc1cc(F)ccc1[N+](=O)[O-])C1CCC1 ZINC000137875697 387376706 /nfs/dbraw/zinc/37/67/06/387376706.db2.gz POZOYNCCVOHDEP-MRVPVSSYSA-N 0 0 238.262 3.334 10 5 BGBERN O=Cc1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000138128081 342782554 /nfs/dbraw/zinc/78/25/54/342782554.db2.gz LVFRQBMDXZSXOK-UHFFFAOYSA-N 0 0 227.219 3.074 10 5 BGBERN CC(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000138706399 361124588 /nfs/dbraw/zinc/12/45/88/361124588.db2.gz OMEKMKKSSHGMLT-UHFFFAOYSA-N 0 0 234.038 3.104 10 5 BGBERN Cc1ccc2nc3ccc(C)cc3nc2c1 ZINC000138743392 345785082 /nfs/dbraw/zinc/78/50/82/345785082.db2.gz LUZGKTMKMNBPMQ-UHFFFAOYSA-N 0 0 208.264 3.400 10 5 BGBERN O=[N+]([O-])c1cccc2ncc3ccccc3c21 ZINC000139303330 345794817 /nfs/dbraw/zinc/79/48/17/345794817.db2.gz TXCMEWPMQNRCBI-UHFFFAOYSA-N 0 0 224.219 3.296 10 5 BGBERN CCCCCCCCC[C@H](O)[C@@H](C)[N+](=O)[O-] ZINC000139688979 364520321 /nfs/dbraw/zinc/52/03/21/364520321.db2.gz JMWUXGYZNJBRMA-NEPJUHHUSA-N 0 0 231.336 3.153 10 5 BGBERN CCCCCCCCC[C@@H](O)[C@@H](C)[N+](=O)[O-] ZINC000139689094 364519861 /nfs/dbraw/zinc/51/98/61/364519861.db2.gz JMWUXGYZNJBRMA-VXGBXAGGSA-N 0 0 231.336 3.153 10 5 BGBERN CCCCCCCCC[C@H](O)[C@H](C)[N+](=O)[O-] ZINC000139689221 364520241 /nfs/dbraw/zinc/52/02/41/364520241.db2.gz JMWUXGYZNJBRMA-RYUDHWBXSA-N 0 0 231.336 3.153 10 5 BGBERN CCCCCCCCC[C@@H](O)[C@H](C)[N+](=O)[O-] ZINC000139689328 364519932 /nfs/dbraw/zinc/51/99/32/364519932.db2.gz JMWUXGYZNJBRMA-NWDGAFQWSA-N 0 0 231.336 3.153 10 5 BGBERN O=[N+]([O-])c1cc(Cl)cc(F)c1Cl ZINC000139896521 357923393 /nfs/dbraw/zinc/92/33/93/357923393.db2.gz SWOGYALENIHQMC-UHFFFAOYSA-N 0 0 209.991 3.041 10 5 BGBERN Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1C ZINC000140010155 372354232 /nfs/dbraw/zinc/35/42/32/372354232.db2.gz FWXJJVXSEGBFDW-UHFFFAOYSA-N 0 0 219.162 3.230 10 5 BGBERN O=[N+]([O-])c1cccc(COC2CCCCC2)c1 ZINC000140346913 345854224 /nfs/dbraw/zinc/85/42/24/345854224.db2.gz KUROEHUCFNGFSH-UHFFFAOYSA-N 0 0 235.283 3.444 10 5 BGBERN c1nc2nccc3c2-c1c[nH]c1ccccc13 ZINC000141007716 345828694 /nfs/dbraw/zinc/82/86/94/345828694.db2.gz ISDNBKAMHFRYTM-UHFFFAOYSA-N 0 0 219.247 3.264 10 5 BGBERN C=CCC[C@H](C[N+](=O)[O-])c1cccc(F)c1F ZINC000142706733 360630069 /nfs/dbraw/zinc/63/00/69/360630069.db2.gz KUEACAOPCSXZFU-SECBINFHSA-N 0 0 241.237 3.291 10 5 BGBERN O=c1c2ccccc2oc2c(F)cccc12 ZINC000142844831 343114371 /nfs/dbraw/zinc/11/43/71/343114371.db2.gz FHRQQLKYVZCNBV-UHFFFAOYSA-N 0 0 214.195 3.085 10 5 BGBERN C1=Nc2cccc3c2c1cc1ncccc13 ZINC000143286371 345865551 /nfs/dbraw/zinc/86/55/51/345865551.db2.gz HGMWPPASVUGSAC-UHFFFAOYSA-N 0 0 204.232 3.452 10 5 BGBERN O=[N+]([O-])c1cccc(OC2CCCCC2)c1 ZINC000143619158 343125795 /nfs/dbraw/zinc/12/57/95/343125795.db2.gz NBFJPOYDFWQECI-UHFFFAOYSA-N 0 0 221.256 3.306 10 5 BGBERN CC(=O)Nc1ccc(C2CCCC2)cc1[N+](=O)[O-] ZINC000143625542 345866455 /nfs/dbraw/zinc/86/64/55/345866455.db2.gz DOJOJJHSABTUTM-UHFFFAOYSA-N 0 0 248.282 3.211 10 5 BGBERN O=[N+]([O-])c1ccc(Cl)c(C(F)F)c1 ZINC000143665656 374238911 /nfs/dbraw/zinc/23/89/11/374238911.db2.gz AZXIMSLYUJZLJH-UHFFFAOYSA-N 0 0 207.563 3.186 10 5 BGBERN Cc1ccccc1-c1ccc([N+](=O)[O-])cc1N ZINC000144539296 343135710 /nfs/dbraw/zinc/13/57/10/343135710.db2.gz XIYCGRCQQLBKJH-UHFFFAOYSA-N 0 0 228.251 3.152 10 5 BGBERN CCN1CCC(C)(C)c2ccc([N+](=O)[O-])cc21 ZINC000145049632 343146257 /nfs/dbraw/zinc/14/62/57/343146257.db2.gz GHDAUIQEECAFID-UHFFFAOYSA-N 0 0 234.299 3.102 10 5 BGBERN O=[N+]([O-])c1cnccc1-c1ccc(Cl)cc1 ZINC000146305194 537915674 /nfs/dbraw/zinc/91/56/74/537915674.db2.gz PFHJQUNPYGQGMC-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN C=C[C@H](c1ccccc1)[C@@H](CC)[N+](=O)[O-] ZINC000146318608 342767829 /nfs/dbraw/zinc/76/78/29/342767829.db2.gz YQKDTZFFCLGNSQ-VXGBXAGGSA-N 0 0 205.257 3.012 10 5 BGBERN O=[N+]([O-])c1ccccc1CC1=CCCC1 ZINC000146339432 343292922 /nfs/dbraw/zinc/29/29/22/343292922.db2.gz ZHVGPXVBEIIOAA-UHFFFAOYSA-N 0 0 203.241 3.248 10 5 BGBERN CN(C)c1ccc([N+](=O)[O-])cc1-c1ccccc1 ZINC000146368769 342768914 /nfs/dbraw/zinc/76/89/14/342768914.db2.gz YQNUXMCUBCQQAK-UHFFFAOYSA-N 0 0 242.278 3.328 10 5 BGBERN Cc1c(N)csc1-c1cccc([N+](=O)[O-])c1 ZINC000146512754 487843679 /nfs/dbraw/zinc/84/36/79/487843679.db2.gz LTDKRWRPHKOQIP-UHFFFAOYSA-N 0 0 234.280 3.214 10 5 BGBERN COc1cc(-c2ccccc2)cc([N+](=O)[O-])c1 ZINC000147794920 342780883 /nfs/dbraw/zinc/78/08/83/342780883.db2.gz QOFYREIEHQEHOE-UHFFFAOYSA-N 0 0 229.235 3.270 10 5 BGBERN O=c1[nH]c2ccccc2c2ccc(F)cc12 ZINC000148089985 342787613 /nfs/dbraw/zinc/78/76/13/342787613.db2.gz PDAGRSGAEGPCGD-UHFFFAOYSA-N 0 0 213.211 3.233 10 5 BGBERN C[C@@H]1CC[C@H](Nc2cc(F)ccc2[N+](=O)[O-])C1 ZINC000148976595 176235171 /nfs/dbraw/zinc/23/51/71/176235171.db2.gz MBKFPAXHQNWAHK-SCZZXKLOSA-N 0 0 238.262 3.334 10 5 BGBERN C[C@H]1CC[C@H](Nc2cc(F)ccc2[N+](=O)[O-])C1 ZINC000148976803 177205643 /nfs/dbraw/zinc/20/56/43/177205643.db2.gz MBKFPAXHQNWAHK-WPRPVWTQSA-N 0 0 238.262 3.334 10 5 BGBERN C[C@@H]1CC[C@@H](Nc2cc(F)ccc2[N+](=O)[O-])C1 ZINC000148976981 176214466 /nfs/dbraw/zinc/21/44/66/176214466.db2.gz MBKFPAXHQNWAHK-PSASIEDQSA-N 0 0 238.262 3.334 10 5 BGBERN C[C@H]1CC[C@@H](Nc2cc(F)ccc2[N+](=O)[O-])C1 ZINC000148977196 177193884 /nfs/dbraw/zinc/19/38/84/177193884.db2.gz MBKFPAXHQNWAHK-WCBMZHEXSA-N 0 0 238.262 3.334 10 5 BGBERN Cc1cc(Oc2ccccn2)ccc1[N+](=O)[O-] ZINC000149372117 342793435 /nfs/dbraw/zinc/79/34/35/342793435.db2.gz PCVGGZZUXOGRMU-UHFFFAOYSA-N 0 0 230.223 3.091 10 5 BGBERN O=[N+]([O-])c1cc(C(F)(F)F)cc2cccnc21 ZINC000149423428 347043739 /nfs/dbraw/zinc/04/37/39/347043739.db2.gz HKDSUCURUCNLOW-UHFFFAOYSA-N 0 0 242.156 3.162 10 5 BGBERN O=[N+]([O-])c1cccc(OCc2ccccc2)c1F ZINC000150273072 343481487 /nfs/dbraw/zinc/48/14/87/343481487.db2.gz PGUGKPZUAPCUOM-UHFFFAOYSA-N 0 0 247.225 3.313 10 5 BGBERN C/C=C/CCNc1ncc(Cl)cc1[N+](=O)[O-] ZINC000153779528 134650744 /nfs/dbraw/zinc/65/07/44/134650744.db2.gz GQIDGTKMKJRLCQ-NSCUHMNNSA-N 0 0 241.678 3.021 10 5 BGBERN C[C@H](Nc1cccnc1[N+](=O)[O-])c1cccs1 ZINC000159288432 349950052 /nfs/dbraw/zinc/95/00/52/349950052.db2.gz ODGKYMOEUQHMSE-QMMMGPOBSA-N 0 0 249.295 3.224 10 5 BGBERN CCC1CCC(Nc2cccnc2[N+](=O)[O-])CC1 ZINC000159343459 350042459 /nfs/dbraw/zinc/04/24/59/350042459.db2.gz GNGQGEILUNVJFD-UHFFFAOYSA-N 0 0 249.314 3.371 10 5 BGBERN Clc1ncnc2c3ccccc3ccc12 ZINC000160100709 353135601 /nfs/dbraw/zinc/13/56/01/353135601.db2.gz GOPUDVUYTKXDOR-UHFFFAOYSA-N 0 0 214.655 3.436 10 5 BGBERN Cc1nc(NC2CCC(C)CC2)ccc1[N+](=O)[O-] ZINC000161499930 180016391 /nfs/dbraw/zinc/01/63/91/180016391.db2.gz SUCUEHVRBCRGHG-UHFFFAOYSA-N 0 0 249.314 3.289 10 5 BGBERN Cc1nc(N[C@@H](C)c2ccco2)ccc1[N+](=O)[O-] ZINC000161509534 180023026 /nfs/dbraw/zinc/02/30/26/180023026.db2.gz PAYFPGNITLIYQY-VIFPVBQESA-N 0 0 247.254 3.064 10 5 BGBERN Cc1nc(N[C@H](C)c2ccco2)ccc1[N+](=O)[O-] ZINC000161509658 180023894 /nfs/dbraw/zinc/02/38/94/180023894.db2.gz PAYFPGNITLIYQY-SECBINFHSA-N 0 0 247.254 3.064 10 5 BGBERN CC[C@H](Nc1ccc([N+](=O)[O-])c(C)n1)C(C)C ZINC000161535166 134837495 /nfs/dbraw/zinc/83/74/95/134837495.db2.gz DCQMEUWKBWXVRX-JTQLQIEISA-N 0 0 237.303 3.145 10 5 BGBERN CC[C@@H](Nc1ccc([N+](=O)[O-])c(C)n1)C(C)C ZINC000161535295 370120787 /nfs/dbraw/zinc/12/07/87/370120787.db2.gz DCQMEUWKBWXVRX-SNVBAGLBSA-N 0 0 237.303 3.145 10 5 BGBERN C=Cn1c(/C=C/c2ccccc2)ncc1[N+](=O)[O-] ZINC000164606889 345785751 /nfs/dbraw/zinc/78/57/51/345785751.db2.gz LTZDJIFKBOWWET-CMDGGOBGSA-N 0 0 241.250 3.062 10 5 BGBERN O=[N+]([O-])c1cccnc1-c1cc2ccccc2[nH]1 ZINC000165515090 343557061 /nfs/dbraw/zinc/55/70/61/343557061.db2.gz MDOIJNKEPVOOOC-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN O=[N+]([O-])c1cnc(Cl)cc1Nc1ccccc1 ZINC000165541931 384944169 /nfs/dbraw/zinc/94/41/69/384944169.db2.gz MSWVLESVYHAVPL-UHFFFAOYSA-N 0 0 249.657 3.387 10 5 BGBERN O=[N+]([O-])c1cnc2cc(F)cc(F)c2c1Cl ZINC000165858561 343076045 /nfs/dbraw/zinc/07/60/45/343076045.db2.gz GVNWMEAUZBTPLC-UHFFFAOYSA-N 0 0 244.584 3.075 10 5 BGBERN Cc1ccc(F)c2ncc([N+](=O)[O-])c(Cl)c12 ZINC000165862817 343076068 /nfs/dbraw/zinc/07/60/68/343076068.db2.gz AELCNXFHEDIHCS-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN Cc1cc(F)cc2c(Cl)c([N+](=O)[O-])cnc12 ZINC000165864127 343076229 /nfs/dbraw/zinc/07/62/29/343076229.db2.gz YDGVMGPRLIAYLH-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN O=[N+]([O-])c1cnc2c(F)cc(F)cc2c1Cl ZINC000165868700 343076204 /nfs/dbraw/zinc/07/62/04/343076204.db2.gz CMOZEWQLALOAMP-UHFFFAOYSA-N 0 0 244.584 3.075 10 5 BGBERN O=[N+]([O-])c1cnc2c(F)ccc(F)c2c1Cl ZINC000165869218 343076159 /nfs/dbraw/zinc/07/61/59/343076159.db2.gz DYCJUBICPJGQNT-UHFFFAOYSA-N 0 0 244.584 3.075 10 5 BGBERN Cc1cc(C)c2c(Cl)c([N+](=O)[O-])cnc2c1 ZINC000165871311 343076132 /nfs/dbraw/zinc/07/61/32/343076132.db2.gz WSKJPCUQROTRHN-UHFFFAOYSA-N 0 0 236.658 3.413 10 5 BGBERN Cc1ccc(F)c2c(Cl)c([N+](=O)[O-])cnc12 ZINC000165871967 343075958 /nfs/dbraw/zinc/07/59/58/343075958.db2.gz OPDWYAMOTZVTHD-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN Cc1cc(F)c2ncc([N+](=O)[O-])c(Cl)c2c1 ZINC000165872614 343076192 /nfs/dbraw/zinc/07/61/92/343076192.db2.gz WHTZHXTVYWVPRM-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN Cc1ccc(C)c2c(Cl)c([N+](=O)[O-])cnc12 ZINC000165872997 343076225 /nfs/dbraw/zinc/07/62/25/343076225.db2.gz AQLDVRIYGOXHRU-UHFFFAOYSA-N 0 0 236.658 3.413 10 5 BGBERN O=[N+]([O-])c1cnc2c(F)c(F)ccc2c1Cl ZINC000165875983 527412916 /nfs/dbraw/zinc/41/29/16/527412916.db2.gz LWUVOMCDWHBQDV-UHFFFAOYSA-N 0 0 244.584 3.075 10 5 BGBERN Cc1c(F)ccc2c(Cl)c([N+](=O)[O-])cnc12 ZINC000165878341 343075871 /nfs/dbraw/zinc/07/58/71/343075871.db2.gz KPLNMZJQONFZCU-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN Nc1cc(Cl)c(Cl)c(Cl)c1[N+](=O)[O-] ZINC000165887713 344185616 /nfs/dbraw/zinc/18/56/16/344185616.db2.gz MQRJAAACBHJUNE-UHFFFAOYSA-N 0 0 241.461 3.137 10 5 BGBERN Cc1cc2c(Cl)c([N+](=O)[O-])cnc2cc1F ZINC000165888955 343076135 /nfs/dbraw/zinc/07/61/35/343076135.db2.gz BUZAATXCLXHKKW-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN Cc1cc(F)c([N+](=O)[O-])cc1C(F)(F)F ZINC000168100670 351293302 /nfs/dbraw/zinc/29/33/02/351293302.db2.gz GZLTZZCOEACYIA-UHFFFAOYSA-N 0 0 223.125 3.061 10 5 BGBERN CC(C)Oc1cc(F)c([N+](=O)[O-])cc1Cl ZINC000168928372 167286287 /nfs/dbraw/zinc/28/62/87/167286287.db2.gz GJRMDQLTFNUGIW-UHFFFAOYSA-N 0 0 233.626 3.175 10 5 BGBERN O=[N+]([O-])c1ccc2c(c1)Nc1ccccc1CC2 ZINC000169330438 387227618 /nfs/dbraw/zinc/22/76/18/387227618.db2.gz MYVVQQSEAQRXHN-UHFFFAOYSA-N 0 0 240.262 3.437 10 5 BGBERN Cc1cc([N+](=O)[O-])cc(Cl)c1OC(F)F ZINC000169725045 360984155 /nfs/dbraw/zinc/98/41/55/360984155.db2.gz VJHVZDCKWGBXAE-UHFFFAOYSA-N 0 0 237.589 3.158 10 5 BGBERN O=[N+]([O-])c1ccc2ncc3ccccc3c2c1 ZINC000196054634 397948453 /nfs/dbraw/zinc/94/84/53/397948453.db2.gz VNGBWZWREQUEMN-UHFFFAOYSA-N 0 0 224.219 3.296 10 5 BGBERN O=[N+]([O-])CC(=C(Cl)Cl)c1ccccc1 ZINC000196119164 347802209 /nfs/dbraw/zinc/80/22/09/347802209.db2.gz ZOTQDIIKAMUIFA-UHFFFAOYSA-N 0 0 232.066 3.110 10 5 BGBERN Cc1cccc(C)c1Nc1ncccc1[N+](=O)[O-] ZINC000196392957 347875379 /nfs/dbraw/zinc/87/53/79/347875379.db2.gz XUVPZMNJNBIMQT-UHFFFAOYSA-N 0 0 243.266 3.350 10 5 BGBERN O=[N+]([O-])c1cccc2ccc3cccnc3c21 ZINC000196446626 347883207 /nfs/dbraw/zinc/88/32/07/347883207.db2.gz WALTVLVVKXAXGZ-UHFFFAOYSA-N 0 0 224.219 3.296 10 5 BGBERN O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c31)C=C2 ZINC000196537573 343632584 /nfs/dbraw/zinc/63/25/84/343632584.db2.gz GPZPBLFWWZRCCL-UHFFFAOYSA-N 0 0 242.190 3.140 10 5 BGBERN O=[N+]([O-])c1ccc(-c2cccs2)s1 ZINC000196562695 347936935 /nfs/dbraw/zinc/93/69/35/347936935.db2.gz WGSCFRDYMPBHBJ-UHFFFAOYSA-N 0 0 211.267 3.385 10 5 BGBERN COc1ccccc1Cc1ccc([N+](=O)[O-])cc1 ZINC000196768728 348020418 /nfs/dbraw/zinc/02/04/18/348020418.db2.gz VKWZXIVFELYRTB-UHFFFAOYSA-N 0 0 243.262 3.194 10 5 BGBERN CCCc1c[nH]c2c1cccc2[N+](=O)[O-] ZINC000196909046 323945054 /nfs/dbraw/zinc/94/50/54/323945054.db2.gz SZGHEGNNOISZCO-UHFFFAOYSA-N 0 0 204.229 3.029 10 5 BGBERN COc1cccc2c(=O)c3cccc(C)c3oc12 ZINC000196910933 348053670 /nfs/dbraw/zinc/05/36/70/348053670.db2.gz GFABXXDIAXKYEV-UHFFFAOYSA-N 0 0 240.258 3.263 10 5 BGBERN COc1ccc2c(c1)oc1c(C)cccc1c2=O ZINC000196911019 348053466 /nfs/dbraw/zinc/05/34/66/348053466.db2.gz XDNGJBFCWRYXLJ-UHFFFAOYSA-N 0 0 240.258 3.263 10 5 BGBERN COc1ccc2oc3c(C)cccc3c(=O)c2c1 ZINC000196911029 348053720 /nfs/dbraw/zinc/05/37/20/348053720.db2.gz KSOOHTTZHYMBML-UHFFFAOYSA-N 0 0 240.258 3.263 10 5 BGBERN COc1cccc2c(=O)c3c(F)cccc3oc12 ZINC000197052967 385610691 /nfs/dbraw/zinc/61/06/91/385610691.db2.gz BDTIUYIBBJUUHE-UHFFFAOYSA-N 0 0 244.221 3.094 10 5 BGBERN COc1cccc2c(=O)c3c(C)cccc3oc12 ZINC000197052986 385611486 /nfs/dbraw/zinc/61/14/86/385611486.db2.gz NHGBLOOUGQKVOO-UHFFFAOYSA-N 0 0 240.258 3.263 10 5 BGBERN Cc1c[nH]c(=O)c2c1[nH]c1ccc3ccccc3c12 ZINC000197171192 348116285 /nfs/dbraw/zinc/11/62/85/348116285.db2.gz RNGPSODUEBWZRO-UHFFFAOYSA-N 0 0 248.285 3.471 10 5 BGBERN O=[N+]([O-])c1ccc2c(cnc3ccccc32)c1 ZINC000197267536 348172064 /nfs/dbraw/zinc/17/20/64/348172064.db2.gz OSSZTCXUXKBADO-UHFFFAOYSA-N 0 0 224.219 3.296 10 5 BGBERN O=Cc1csc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000197928313 584889264 /nfs/dbraw/zinc/88/92/64/584889264.db2.gz FHGGXICZODGOJP-UHFFFAOYSA-N 0 0 233.248 3.136 10 5 BGBERN c1ccc2c(c1)ccc1nc3ncccc3nc12 ZINC000198943706 347680296 /nfs/dbraw/zinc/68/02/96/347680296.db2.gz SHBHYFGPTZBDFL-UHFFFAOYSA-N 0 0 231.258 3.331 10 5 BGBERN CC(C)(C)[C@@H](C[N+](=O)[O-])c1ccccc1 ZINC000199449841 349217982 /nfs/dbraw/zinc/21/79/82/349217982.db2.gz BKWLDMPRHHGBSX-NSHDSACASA-N 0 0 207.273 3.093 10 5 BGBERN COc1cc(Oc2ccccc2)ccc1[N+](=O)[O-] ZINC000200817542 343311727 /nfs/dbraw/zinc/31/17/27/343311727.db2.gz BVCVWMHVZADVBT-UHFFFAOYSA-N 0 0 245.234 3.396 10 5 BGBERN Cc1cccc2c(N)nc3ccccc3c12 ZINC000201867394 343391670 /nfs/dbraw/zinc/39/16/70/343391670.db2.gz FKIXNFRNUBGNOJ-UHFFFAOYSA-N 0 0 208.264 3.279 10 5 BGBERN C[C@@H]1C[C@H](C)CN(c2cccc([N+](=O)[O-])c2)C1 ZINC000202367609 343423700 /nfs/dbraw/zinc/42/37/00/343423700.db2.gz YTOZVPZTDJWFAL-PHIMTYICSA-N 0 0 234.299 3.077 10 5 BGBERN C[C@H]1C[C@H](C)CN(c2cccc([N+](=O)[O-])c2)C1 ZINC000202367628 343424044 /nfs/dbraw/zinc/42/40/44/343424044.db2.gz YTOZVPZTDJWFAL-QWRGUYRKSA-N 0 0 234.299 3.077 10 5 BGBERN C[C@@H]1C[C@@H](C)CN(c2cccc([N+](=O)[O-])c2)C1 ZINC000202367654 343424119 /nfs/dbraw/zinc/42/41/19/343424119.db2.gz YTOZVPZTDJWFAL-GHMZBOCLSA-N 0 0 234.299 3.077 10 5 BGBERN C=Cn1cc(-c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000203681331 343542964 /nfs/dbraw/zinc/54/29/64/343542964.db2.gz USYHVABJPRBNTE-UHFFFAOYSA-N 0 0 232.214 3.303 10 5 BGBERN CCc1cc(C)nc2ccc([N+](=O)[O-])cc12 ZINC000204361680 538953800 /nfs/dbraw/zinc/95/38/00/538953800.db2.gz JKNBXZCVRUBORP-UHFFFAOYSA-N 0 0 216.240 3.014 10 5 BGBERN CCN(c1ccc([N+](=O)[O-])cc1)C(C)(C)C ZINC000204464079 343568089 /nfs/dbraw/zinc/56/80/89/343568089.db2.gz BSJROTKHUIHRJW-UHFFFAOYSA-N 0 0 222.288 3.220 10 5 BGBERN Cc1cccc2ncc([N+](=O)[O-])c(Cl)c12 ZINC000204570545 364543304 /nfs/dbraw/zinc/54/33/04/364543304.db2.gz IPOCZZPOHHJVFM-UHFFFAOYSA-N 0 0 222.631 3.105 10 5 BGBERN O=[N+]([O-])c1c[nH]c2ncc(-c3ccccc3)cc12 ZINC000204869435 369667895 /nfs/dbraw/zinc/66/78/95/369667895.db2.gz COBTZNKFUOCFCN-UHFFFAOYSA-N 0 0 239.234 3.138 10 5 BGBERN C[N+](C)([O-])c1ccccc1-c1ccccc1 ZINC000205114561 717159364 /nfs/dbraw/zinc/15/93/64/717159364.db2.gz CPHNGRHYUZODSO-UHFFFAOYSA-N 0 0 213.280 3.418 10 5 BGBERN O=[N+]([O-])/C(Br)=C/C1CCCCC1 ZINC000205558151 348548837 /nfs/dbraw/zinc/54/88/37/348548837.db2.gz VJLGZPWSXUNSPY-SOFGYWHQSA-N 0 0 234.093 3.080 10 5 BGBERN O=c1oc2ccccc2c2ccc(F)cc12 ZINC000205565023 348550807 /nfs/dbraw/zinc/55/08/07/348550807.db2.gz DYQXKBLJNSESMY-UHFFFAOYSA-N 0 0 214.195 3.085 10 5 BGBERN O=[N+]([O-])c1c2ccccc2[nH]c1-c1cscn1 ZINC000206038179 350079455 /nfs/dbraw/zinc/07/94/55/350079455.db2.gz SQCWMMATJBZIBN-UHFFFAOYSA-N 0 0 245.263 3.200 10 5 BGBERN O=[N+]([O-])/C=C(\c1cccc(F)c1)C(F)(F)F ZINC000206041711 345757243 /nfs/dbraw/zinc/75/72/43/345757243.db2.gz JLODESCDLLXDOV-VMPITWQZSA-N 0 0 235.136 3.006 10 5 BGBERN C/C(=C\[N+](=O)[O-])c1cc2ccccc2o1 ZINC000206203693 345757997 /nfs/dbraw/zinc/75/79/97/345757997.db2.gz REDWKRFGNOSNRH-BQYQJAHWSA-N 0 0 203.197 3.070 10 5 BGBERN O=[N+]([O-])c1ccc2[nH]nc(-c3ccsc3)c2c1 ZINC000211570517 182941364 /nfs/dbraw/zinc/94/13/64/182941364.db2.gz MLFVEAIISVHVBH-UHFFFAOYSA-N 0 0 245.263 3.200 10 5 BGBERN O=[N+]([O-])c1cc(Cl)ccc1-c1cccnc1 ZINC000211807711 386933081 /nfs/dbraw/zinc/93/30/81/386933081.db2.gz JPMRMCQRIKUNHJ-UHFFFAOYSA-N 0 0 234.642 3.310 10 5 BGBERN O=[N+]([O-])c1ccc(O/C(Cl)=C/Cl)cc1 ZINC000212196509 344726640 /nfs/dbraw/zinc/72/66/40/344726640.db2.gz DAGMKSMISPTPEE-VMPITWQZSA-N 0 0 234.038 3.250 10 5 BGBERN CCCC/C(=C\c1ccccc1)[N+](=O)[O-] ZINC000216726839 350012390 /nfs/dbraw/zinc/01/23/90/350012390.db2.gz VGBKCSXYZDEPHT-ZRDIBKRKSA-N 0 0 205.257 3.494 10 5 BGBERN CC[C@@H](C)Nc1cccc(C)c1[N+](=O)[O-] ZINC000218821134 134265006 /nfs/dbraw/zinc/26/50/06/134265006.db2.gz WHRXRESJGPTRKD-SECBINFHSA-N 0 0 208.261 3.114 10 5 BGBERN CC[C@H](C)Nc1cccc(C)c1[N+](=O)[O-] ZINC000218821217 134265310 /nfs/dbraw/zinc/26/53/10/134265310.db2.gz WHRXRESJGPTRKD-VIFPVBQESA-N 0 0 208.261 3.114 10 5 BGBERN Cc1cccc(N[C@@H](C)C(C)C)c1[N+](=O)[O-] ZINC000218826579 134265100 /nfs/dbraw/zinc/26/51/00/134265100.db2.gz CMROWDVMHGIUBV-JTQLQIEISA-N 0 0 222.288 3.360 10 5 BGBERN Cc1cccc(N[C@H](C)C(C)C)c1[N+](=O)[O-] ZINC000218826661 134265192 /nfs/dbraw/zinc/26/51/92/134265192.db2.gz CMROWDVMHGIUBV-SNVBAGLBSA-N 0 0 222.288 3.360 10 5 BGBERN Cc1cccc(N[C@@H](C)C2CC2)c1[N+](=O)[O-] ZINC000218832622 134265421 /nfs/dbraw/zinc/26/54/21/134265421.db2.gz QXNPGERHDBVTPU-VIFPVBQESA-N 0 0 220.272 3.114 10 5 BGBERN Cc1cccc(N[C@H](C)C2CC2)c1[N+](=O)[O-] ZINC000218832720 134265161 /nfs/dbraw/zinc/26/51/61/134265161.db2.gz QXNPGERHDBVTPU-SECBINFHSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@@H]1C[C@@H]1Nc1cccc(C)c1[N+](=O)[O-] ZINC000218855148 134265342 /nfs/dbraw/zinc/26/53/42/134265342.db2.gz KICHHFXIOOAGOR-KOLCDFICSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@H]1C[C@@H]1Nc1cccc(C)c1[N+](=O)[O-] ZINC000218855210 536172111 /nfs/dbraw/zinc/17/21/11/536172111.db2.gz KICHHFXIOOAGOR-ONGXEEELSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@@H]1C[C@H]1Nc1cccc(C)c1[N+](=O)[O-] ZINC000218855276 535923146 /nfs/dbraw/zinc/92/31/46/535923146.db2.gz KICHHFXIOOAGOR-MWLCHTKSSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@H]1C[C@H]1Nc1cccc(C)c1[N+](=O)[O-] ZINC000218855351 134265165 /nfs/dbraw/zinc/26/51/65/134265165.db2.gz KICHHFXIOOAGOR-GXSJLCMTSA-N 0 0 220.272 3.114 10 5 BGBERN CSC[C@@H](C)Nc1cccc(C)c1[N+](=O)[O-] ZINC000218856477 134265406 /nfs/dbraw/zinc/26/54/06/134265406.db2.gz KWKAMZFMRQUZJL-SECBINFHSA-N 0 0 240.328 3.067 10 5 BGBERN CSC[C@H](C)Nc1cccc(C)c1[N+](=O)[O-] ZINC000218856555 134265114 /nfs/dbraw/zinc/26/51/14/134265114.db2.gz KWKAMZFMRQUZJL-VIFPVBQESA-N 0 0 240.328 3.067 10 5 BGBERN O=[N+]([O-])c1cc(F)cc(CSC2CC2)c1 ZINC000219012858 345855917 /nfs/dbraw/zinc/85/59/17/345855917.db2.gz SMJWVZFBJAFZQK-UHFFFAOYSA-N 0 0 227.260 3.130 10 5 BGBERN CCC[C@@H]1C[C@@H]1[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000219253539 384326317 /nfs/dbraw/zinc/32/63/17/384326317.db2.gz KOZUSCXHPMDJQW-SUHUHFCYSA-N 0 0 248.326 3.434 10 5 BGBERN CCC[C@@H]1C[C@H]1[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000219253656 384325146 /nfs/dbraw/zinc/32/51/46/384325146.db2.gz KOZUSCXHPMDJQW-ZKYQVNSYSA-N 0 0 248.326 3.434 10 5 BGBERN CC(C)(C)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000220508874 344541972 /nfs/dbraw/zinc/54/19/72/344541972.db2.gz NHBBQFJVOXIXMQ-UHFFFAOYSA-N 0 0 218.256 3.374 10 5 BGBERN Cc1cc(/C=C/N2CCCC2)c([N+](=O)[O-])cc1C ZINC000220546479 350176569 /nfs/dbraw/zinc/17/65/69/350176569.db2.gz OONPOLOSTNVSHU-VMPITWQZSA-N 0 0 246.310 3.278 10 5 BGBERN O=[N+]([O-])c1c(Cl)cc(F)cc1Cl ZINC000220842262 344604121 /nfs/dbraw/zinc/60/41/21/344604121.db2.gz JWOMHBXKHCIYHQ-UHFFFAOYSA-N 0 0 209.991 3.041 10 5 BGBERN O=Cc1cc2c(cc1[N+](=O)[O-])oc1ccccc12 ZINC000221767417 358125763 /nfs/dbraw/zinc/12/57/63/358125763.db2.gz AVRYWPDDFWGHHQ-UHFFFAOYSA-N 0 0 241.202 3.307 10 5 BGBERN CC[C@@H]1C[C@@H]1Nc1ccc(C)cc1[N+](=O)[O-] ZINC000223246077 171125147 /nfs/dbraw/zinc/12/51/47/171125147.db2.gz RFXYGEFHXPSJKJ-KOLCDFICSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@H]1C[C@@H]1Nc1ccc(C)cc1[N+](=O)[O-] ZINC000223246134 386276144 /nfs/dbraw/zinc/27/61/44/386276144.db2.gz RFXYGEFHXPSJKJ-ONGXEEELSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@H]1C[C@H]1Nc1ccc(C)cc1[N+](=O)[O-] ZINC000223246240 386276218 /nfs/dbraw/zinc/27/62/18/386276218.db2.gz RFXYGEFHXPSJKJ-GXSJLCMTSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1C ZINC000223246324 171124037 /nfs/dbraw/zinc/12/40/37/171124037.db2.gz LDGGQMUXKBXSQW-SKDRFNHKSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])cc1C ZINC000223246388 386276160 /nfs/dbraw/zinc/27/61/60/386276160.db2.gz LDGGQMUXKBXSQW-CABZTGNLSA-N 0 0 220.272 3.114 10 5 BGBERN CC[C@@H]1C[C@H]1Nc1ccc([N+](=O)[O-])cc1C ZINC000223246439 171142393 /nfs/dbraw/zinc/14/23/93/171142393.db2.gz LDGGQMUXKBXSQW-BXKDBHETSA-N 0 0 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10 5 BGBERN Cc1cc(Cl)c(C(F)F)cc1[N+](=O)[O-] ZINC000306947099 351372954 /nfs/dbraw/zinc/37/29/54/351372954.db2.gz OKCFIHCNBDMYJH-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN Cc1cc([N+](=O)[O-])cc(C(F)F)c1Cl ZINC000306968237 385728537 /nfs/dbraw/zinc/72/85/37/385728537.db2.gz HLDNCBTXKWCPRL-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN Cc1ccc([N+](=O)[O-])c(C(F)F)c1Cl ZINC000306976251 351396358 /nfs/dbraw/zinc/39/63/58/351396358.db2.gz AFBFQYUNYQWXQX-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN Cc1ccc(C(F)F)c([N+](=O)[O-])c1Cl ZINC000306981432 351401053 /nfs/dbraw/zinc/40/10/53/351401053.db2.gz QIDVCFUMQBEJHK-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN Cc1cc(Cl)c([N+](=O)[O-])cc1C(F)F ZINC000306988324 351405567 /nfs/dbraw/zinc/40/55/67/351405567.db2.gz AVGUZCUPOQHWKD-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1c(C)ccc(Cl)c1[N+](=O)[O-] ZINC000307019818 351424204 /nfs/dbraw/zinc/42/42/04/351424204.db2.gz YQUNMCAUMJVVQV-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CSc1cc([N+](=O)[O-])c(C)cc1Cl ZINC000307020355 351424523 /nfs/dbraw/zinc/42/45/23/351424523.db2.gz ZFXBCFXJMRNYPH-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CCOc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000307029073 351430790 /nfs/dbraw/zinc/43/07/90/351430790.db2.gz NQNZAISTKQQOKQ-UHFFFAOYSA-N 0 0 236.054 3.300 10 5 BGBERN CSc1c(Cl)cc(C)cc1[N+](=O)[O-] ZINC000307030451 351431679 /nfs/dbraw/zinc/43/16/79/351431679.db2.gz PLLBTPVILNPDPV-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CCc1c(F)cc([N+](=O)[O-])cc1Br ZINC000307038864 351437362 /nfs/dbraw/zinc/43/73/62/351437362.db2.gz ILPAYOQNTPLWMZ-UHFFFAOYSA-N 0 0 248.051 3.059 10 5 BGBERN CCc1c(F)ccc(Br)c1[N+](=O)[O-] ZINC000307040420 351438383 /nfs/dbraw/zinc/43/83/83/351438383.db2.gz MIRRDJVLEOMUMA-UHFFFAOYSA-N 0 0 248.051 3.059 10 5 BGBERN Cc1ccc([N+](=O)[O-])c(Cl)c1C(F)F ZINC000307041338 351444154 /nfs/dbraw/zinc/44/41/54/351444154.db2.gz ODEPGXFCKSTZJC-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CCc1ccc([N+](=O)[O-])c(Cl)c1Cl ZINC000307055585 351455169 /nfs/dbraw/zinc/45/51/69/351455169.db2.gz UHFGXXBMHKNROB-UHFFFAOYSA-N 0 0 220.055 3.464 10 5 BGBERN Cc1c(Cl)ccc([N+](=O)[O-])c1C(F)F ZINC000307075335 351464542 /nfs/dbraw/zinc/46/45/42/351464542.db2.gz KKUVZRZXCHIWHR-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN Cc1ccc(C(F)F)c([N+](=O)[O-])c1C ZINC000307087726 397978589 /nfs/dbraw/zinc/97/85/89/397978589.db2.gz RZVFWKLWPMZXLR-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN Cc1cc(C)c([N+](=O)[O-])c(C(F)F)c1 ZINC000307088994 351472512 /nfs/dbraw/zinc/47/25/12/351472512.db2.gz NRVNXXMSXMMQIR-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN CSc1cc(Cl)c(C)c([N+](=O)[O-])c1 ZINC000307091965 351473380 /nfs/dbraw/zinc/47/33/80/351473380.db2.gz YMXLIRAABLZGJZ-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CCOc1cc(Cl)c([N+](=O)[O-])c(Cl)c1 ZINC000307094814 385904392 /nfs/dbraw/zinc/90/43/92/385904392.db2.gz CARQGUDNTIDYTB-UHFFFAOYSA-N 0 0 236.054 3.300 10 5 BGBERN O=[N+]([O-])c1c(Cl)ccc(F)c1Cl ZINC000307108554 351485048 /nfs/dbraw/zinc/48/50/48/351485048.db2.gz MECAFJADXWKGPP-UHFFFAOYSA-N 0 0 209.991 3.041 10 5 BGBERN Cc1ccc(Cl)c(C(F)F)c1[N+](=O)[O-] ZINC000307114939 351486548 /nfs/dbraw/zinc/48/65/48/351486548.db2.gz SYFQRPFYJLIXPA-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1c(C)cc([N+](=O)[O-])cc1Cl ZINC000307123904 351490691 /nfs/dbraw/zinc/49/06/91/351490691.db2.gz XVMJLDHTFCRLGP-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CSc1c(C)cc(Cl)cc1[N+](=O)[O-] ZINC000307144706 351501872 /nfs/dbraw/zinc/50/18/72/351501872.db2.gz GAXZEMQWTKYCLU-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CCc1cc(F)c([N+](=O)[O-])cc1Br ZINC000307150721 351504460 /nfs/dbraw/zinc/50/44/60/351504460.db2.gz ARMUJPPSUPPQMZ-UHFFFAOYSA-N 0 0 248.051 3.059 10 5 BGBERN Cc1cc(C(F)F)cc([N+](=O)[O-])c1Cl ZINC000307162099 351527499 /nfs/dbraw/zinc/52/74/99/351527499.db2.gz LBLREWYFOKZVBQ-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1c(Cl)ccc(C)c1[N+](=O)[O-] ZINC000307164963 351528406 /nfs/dbraw/zinc/52/84/06/351528406.db2.gz MPYSDKLDRZTAQP-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CSc1cc(C)cc([N+](=O)[O-])c1Cl ZINC000307166099 351534096 /nfs/dbraw/zinc/53/40/96/351534096.db2.gz NYRMJLFUAHMOPT-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1cc(Cl)c(C(F)F)c([N+](=O)[O-])c1 ZINC000307166366 351535087 /nfs/dbraw/zinc/53/50/87/351535087.db2.gz OWMYISXTXFJFMI-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1c(C)ccc([N+](=O)[O-])c1Cl ZINC000307168022 351538184 /nfs/dbraw/zinc/53/81/84/351538184.db2.gz TYKCQWHBIBAWIN-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CSc1ccc(C)c(Cl)c1[N+](=O)[O-] ZINC000307169400 351544431 /nfs/dbraw/zinc/54/44/31/351544431.db2.gz YBQPXKFHIXQZGG-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1c(Cl)cc([N+](=O)[O-])cc1C(F)F ZINC000307169838 351545493 /nfs/dbraw/zinc/54/54/93/351545493.db2.gz ZDJBOPBHCHSGML-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1ccc(C)c([N+](=O)[O-])c1Cl ZINC000307173846 398004081 /nfs/dbraw/zinc/00/40/81/398004081.db2.gz SBJQGTWVZVQIRC-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CSc1c(C)c([N+](=O)[O-])ccc1Cl ZINC000307175347 398004913 /nfs/dbraw/zinc/00/49/13/398004913.db2.gz VWQLRLOGENNHBO-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CCc1c(Br)cc(F)cc1[N+](=O)[O-] ZINC000307178086 386084853 /nfs/dbraw/zinc/08/48/53/386084853.db2.gz JLYSUYGKJGDKTO-UHFFFAOYSA-N 0 0 248.051 3.059 10 5 BGBERN CSc1cc([N+](=O)[O-])c(Cl)cc1C ZINC000307180020 351567024 /nfs/dbraw/zinc/56/70/24/351567024.db2.gz MZBCZSYQGDMBFN-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1cc(C(F)F)c(Cl)c([N+](=O)[O-])c1 ZINC000307180689 398009894 /nfs/dbraw/zinc/00/98/94/398009894.db2.gz OWJNIUPECTUWCM-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CCOc1c(Cl)ccc(Cl)c1[N+](=O)[O-] ZINC000307181796 372094706 /nfs/dbraw/zinc/09/47/06/372094706.db2.gz SGEDUTSCQHQIEF-UHFFFAOYSA-N 0 0 236.054 3.300 10 5 BGBERN CSc1cc(C)c(Cl)c([N+](=O)[O-])c1 ZINC000307186836 351587119 /nfs/dbraw/zinc/58/71/19/351587119.db2.gz NJEIDHKPHMHHQG-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CSc1cc(Cl)c(C)cc1[N+](=O)[O-] ZINC000307191602 386180372 /nfs/dbraw/zinc/18/03/72/386180372.db2.gz ZVERRKIZZPNCKQ-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN CC1(Nc2ccsc2[N+](=O)[O-])CCC1 ZINC000307249533 351755458 /nfs/dbraw/zinc/75/54/58/351755458.db2.gz ONQKTDOKTZCSML-UHFFFAOYSA-N 0 0 212.274 3.011 10 5 BGBERN Cc1c(Cl)c(C(F)F)ccc1[N+](=O)[O-] ZINC000307270884 372105539 /nfs/dbraw/zinc/10/55/39/372105539.db2.gz QJRWIFOWZLHAHJ-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN Cc1ccc(C)c([N+](=O)[O-])c1C(F)F ZINC000307270920 372106182 /nfs/dbraw/zinc/10/61/82/372106182.db2.gz QPISDMXEQUDNEM-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN CCc1c(Br)c(F)ccc1[N+](=O)[O-] ZINC000307273773 351828202 /nfs/dbraw/zinc/82/82/02/351828202.db2.gz KQGRRTXXQHTCHC-UHFFFAOYSA-N 0 0 248.051 3.059 10 5 BGBERN CSc1cc(C)c(Cl)cc1[N+](=O)[O-] ZINC000307275092 351829171 /nfs/dbraw/zinc/82/91/71/351829171.db2.gz QBWSSGVTBUEOKY-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1cc(C(F)F)cc(C)c1[N+](=O)[O-] ZINC000307276189 372105865 /nfs/dbraw/zinc/10/58/65/372105865.db2.gz UWWZATKFVNSIQM-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN Cc1cc([N+](=O)[O-])c(C)cc1C(F)F ZINC000307293356 351902395 /nfs/dbraw/zinc/90/23/95/351902395.db2.gz FDNFRQOTKSQWLM-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN CCc1c(Cl)ccc(Cl)c1[N+](=O)[O-] ZINC000307299034 351912436 /nfs/dbraw/zinc/91/24/36/351912436.db2.gz XWMOLJFMBHTPJE-UHFFFAOYSA-N 0 0 220.055 3.464 10 5 BGBERN CCOc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000307305624 351932904 /nfs/dbraw/zinc/93/29/04/351932904.db2.gz RQPBKYUXJNJXRT-UHFFFAOYSA-N 0 0 236.054 3.300 10 5 BGBERN CSc1cc([N+](=O)[O-])cc(C)c1Cl ZINC000307370848 386235741 /nfs/dbraw/zinc/23/57/41/386235741.db2.gz PSQVXJHNWZIWQF-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1cc([N+](=O)[O-])cc(Cl)c1C(F)F ZINC000307392554 352569243 /nfs/dbraw/zinc/56/92/43/352569243.db2.gz YXJSLKUAYSVXBR-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1cc(Cl)c([N+](=O)[O-])cc1C ZINC000307397495 352574007 /nfs/dbraw/zinc/57/40/07/352574007.db2.gz VWGFBJBGOBATSN-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1ccc(C(F)F)c(Cl)c1[N+](=O)[O-] ZINC000307399661 352572172 /nfs/dbraw/zinc/57/21/72/352572172.db2.gz ACEUFXNYNSYNSH-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CCc1c(Br)ccc(F)c1[N+](=O)[O-] ZINC000307419821 352590747 /nfs/dbraw/zinc/59/07/47/352590747.db2.gz IFWYZENCVUUYBV-UHFFFAOYSA-N 0 0 248.051 3.059 10 5 BGBERN CCOc1c(Cl)ccc([N+](=O)[O-])c1Cl ZINC000307423874 386651242 /nfs/dbraw/zinc/65/12/42/386651242.db2.gz OGFKTCMMJDIQJC-UHFFFAOYSA-N 0 0 236.054 3.300 10 5 BGBERN CCc1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000307427171 352593349 /nfs/dbraw/zinc/59/33/49/352593349.db2.gz QXZWAGRXJCGKEK-UHFFFAOYSA-N 0 0 220.055 3.464 10 5 BGBERN Cc1cc([N+](=O)[O-])cc(C)c1C(F)F ZINC000307432352 352594867 /nfs/dbraw/zinc/59/48/67/352594867.db2.gz YHNJVCGXZIYLFC-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN Cc1ccc(C(F)F)c(C)c1[N+](=O)[O-] ZINC000307432543 352594883 /nfs/dbraw/zinc/59/48/83/352594883.db2.gz MWTRMBDKXLKIEP-UHFFFAOYSA-N 0 0 201.172 3.149 10 5 BGBERN CCc1cc(Cl)cc([N+](=O)[O-])c1Cl ZINC000307435747 352596080 /nfs/dbraw/zinc/59/60/80/352596080.db2.gz QJZQVATZXSXNRH-UHFFFAOYSA-N 0 0 220.055 3.464 10 5 BGBERN Cc1c(Cl)cc(C(F)F)cc1[N+](=O)[O-] ZINC000307439328 398167142 /nfs/dbraw/zinc/16/71/42/398167142.db2.gz VFZZBHGCODGYKW-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl ZINC000307448640 352603122 /nfs/dbraw/zinc/60/31/22/352603122.db2.gz LGUDDCJWYWKXMY-UHFFFAOYSA-N 0 0 234.038 3.104 10 5 BGBERN CSc1cc(C)c([N+](=O)[O-])c(Cl)c1 ZINC000307489024 386684041 /nfs/dbraw/zinc/68/40/41/386684041.db2.gz FXIUURGDTWYDBV-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1c(Cl)c([N+](=O)[O-])ccc1C(F)F ZINC000307507827 352631663 /nfs/dbraw/zinc/63/16/63/352631663.db2.gz NEKWQZMYSVNHML-UHFFFAOYSA-N 0 0 221.590 3.494 10 5 BGBERN CSc1ccc(Cl)c(C)c1[N+](=O)[O-] ZINC000307510415 352628621 /nfs/dbraw/zinc/62/86/21/352628621.db2.gz OMIQXJPIHBQWHO-UHFFFAOYSA-N 0 0 217.677 3.279 10 5 BGBERN Cc1cc(C(F)F)c([N+](=O)[O-])cc1C ZINC000307515967 352632733 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/nfs/dbraw/zinc/24/90/68/358249068.db2.gz MEYHLDXKJOTLOL-UHFFFAOYSA-N 0 0 241.246 3.175 10 5 BGBERN COc1ccc2c(=O)c3ccccc3oc2c1C ZINC000584590595 358248895 /nfs/dbraw/zinc/24/88/95/358248895.db2.gz JTEKCQCOYXSNRB-UHFFFAOYSA-N 0 0 240.258 3.263 10 5 BGBERN Cc1cccc2c(=O)c3cccc(F)c3oc12 ZINC000584590670 358249094 /nfs/dbraw/zinc/24/90/94/358249094.db2.gz RDEXRHNBDIVFGL-UHFFFAOYSA-N 0 0 228.222 3.394 10 5 BGBERN COc1cc2oc3ccccc3c(=O)c2cc1C ZINC000584590696 358248998 /nfs/dbraw/zinc/24/89/98/358248998.db2.gz YIEGFGHHUDPIJW-UHFFFAOYSA-N 0 0 240.258 3.263 10 5 BGBERN Nc1c(C=O)c2ccccc2c2ccccc12 ZINC000584590738 358249170 /nfs/dbraw/zinc/24/91/70/358249170.db2.gz QDXIODDWZKTZII-UHFFFAOYSA-N 0 0 221.259 3.388 10 5 BGBERN Cc1c(C2CC2)cc(C2CC2)c(N)c1[N+](=O)[O-] ZINC000584593378 358251376 /nfs/dbraw/zinc/25/13/76/358251376.db2.gz SEEJVRNDYAEFAI-UHFFFAOYSA-N 0 0 232.283 3.240 10 5 BGBERN Cc1[nH]c2ccc3ccccc3c2c(=O)c1C ZINC000584596614 358254115 /nfs/dbraw/zinc/25/41/15/358254115.db2.gz GMYWGGMFETYZEM-UHFFFAOYSA-N 0 0 223.275 3.298 10 5 BGBERN Cc1ccc2c(nc3[nH]cccc-3c2=O)c1C ZINC000584596806 358254686 /nfs/dbraw/zinc/25/46/86/358254686.db2.gz HQKUBCIVASZTOF-UHFFFAOYSA-N 0 0 224.263 3.105 10 5 BGBERN COc1ccc2nc3c(Cl)ccnc3cc2c1 ZINC000584596812 358254646 /nfs/dbraw/zinc/25/46/46/358254646.db2.gz IQUXDZVWXFCYCS-UHFFFAOYSA-N 0 0 244.681 3.445 10 5 BGBERN Cc1cc2nc3ccccc3c(=O)c-2c(Cl)[nH]1 ZINC000584596950 358254578 /nfs/dbraw/zinc/25/45/78/358254578.db2.gz RIINLYFTKIBNQG-UHFFFAOYSA-N 0 0 244.681 3.038 10 5 BGBERN Cc1cc2nc3ccccc3c(Cl)c2c(=O)[nH]1 ZINC000584597065 358111608 /nfs/dbraw/zinc/11/16/08/358111608.db2.gz YUGRDCVDLIMMAC-UHFFFAOYSA-N 0 0 244.681 3.450 10 5 BGBERN CC(C)(C)C[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000584607435 358268052 /nfs/dbraw/zinc/26/80/52/358268052.db2.gz IBEYWTTXICKOCE-LLVKDONJSA-N 0 0 223.272 3.064 10 5 BGBERN CC(C)(C)C[C@H](O)c1ccccc1[N+](=O)[O-] ZINC000584607436 358268057 /nfs/dbraw/zinc/26/80/57/358268057.db2.gz IBEYWTTXICKOCE-NSHDSACASA-N 0 0 223.272 3.064 10 5 BGBERN Cc1ccc([N+](=O)[O-])c([C@H](O)c2ccsc2)c1 ZINC000584609328 358270633 /nfs/dbraw/zinc/27/06/33/358270633.db2.gz BEROYALZWYCTRJ-GFCCVEGCSA-N 0 0 249.291 3.046 10 5 BGBERN Cc1ccc([N+](=O)[O-])c([C@@H](O)c2ccsc2)c1 ZINC000584609338 358270655 /nfs/dbraw/zinc/27/06/55/358270655.db2.gz BEROYALZWYCTRJ-LBPRGKRZSA-N 0 0 249.291 3.046 10 5 BGBERN Cc1ccc([N+](=O)[O-])c([C@@H](O)c2cccs2)c1 ZINC000584609342 358270398 /nfs/dbraw/zinc/27/03/98/358270398.db2.gz CBNYIXVUEICPHA-GFCCVEGCSA-N 0 0 249.291 3.046 10 5 BGBERN Cc1ccc([N+](=O)[O-])c([C@H](O)c2cccs2)c1 ZINC000584609343 358270452 /nfs/dbraw/zinc/27/04/52/358270452.db2.gz CBNYIXVUEICPHA-LBPRGKRZSA-N 0 0 249.291 3.046 10 5 BGBERN O=[N+]([O-])c1ccccc1/C=C/C(F)(F)F ZINC000584609696 358271052 /nfs/dbraw/zinc/27/10/52/358271052.db2.gz WPXGJRXYFMGUPG-AATRIKPKSA-N 0 0 217.146 3.170 10 5 BGBERN Cc1ccccc1-c1cc([N+](=O)[O-])ccc1N ZINC000584611660 358275543 /nfs/dbraw/zinc/27/55/43/358275543.db2.gz NUMGJJTWGJFCPT-UHFFFAOYSA-N 0 0 228.251 3.152 10 5 BGBERN Cc1cccc(-c2cc([N+](=O)[O-])ccc2N)c1C ZINC000584611951 358275740 /nfs/dbraw/zinc/27/57/40/358275740.db2.gz ZNDHQULZYPVTRA-UHFFFAOYSA-N 0 0 242.278 3.461 10 5 BGBERN C[C@H](C[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000584612949 358276691 /nfs/dbraw/zinc/27/66/91/358276691.db2.gz YDEKQZMNOLOBOC-SSDOTTSWSA-N 0 0 233.189 3.086 10 5 BGBERN C[C@@H](C[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000584612953 358276911 /nfs/dbraw/zinc/27/69/11/358276911.db2.gz YDEKQZMNOLOBOC-ZETCQYMHSA-N 0 0 233.189 3.086 10 5 BGBERN CCCCc1ccc(C(C)=O)cc1[N+](=O)[O-] ZINC000584613288 358276697 /nfs/dbraw/zinc/27/66/97/358276697.db2.gz BAGYNRJQMIPZCM-UHFFFAOYSA-N 0 0 221.256 3.140 10 5 BGBERN CCCC[C@@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000584613658 358277910 /nfs/dbraw/zinc/27/79/10/358277910.db2.gz CASRZEIUSNGYIR-LURJTMIESA-N 0 0 248.537 3.440 10 5 BGBERN CCCC[C@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000584613664 358277969 /nfs/dbraw/zinc/27/79/69/358277969.db2.gz CASRZEIUSNGYIR-ZCFIWIBFSA-N 0 0 248.537 3.440 10 5 BGBERN O=c1[nH]c2ccccc2c2c(F)cccc12 ZINC000584615748 358280263 /nfs/dbraw/zinc/28/02/63/358280263.db2.gz QBOMHVMBSGMZQJ-UHFFFAOYSA-N 0 0 213.211 3.233 10 5 BGBERN COc1ccc2cc([N+](=O)[O-])ccc2c1Cl ZINC000584616395 385631259 /nfs/dbraw/zinc/63/12/59/385631259.db2.gz IYPXDSDLYHJSIH-UHFFFAOYSA-N 0 0 237.642 3.410 10 5 BGBERN Cc1nc([N+](=O)[O-])c(C=Cc2ccc(C)cc2)[nH]1 ZINC000584616858 358281482 /nfs/dbraw/zinc/28/14/82/358281482.db2.gz ADMDYFYODSFMBY-BQYQJAHWSA-N 0 0 243.266 3.105 10 5 BGBERN O=[N+]([O-])[C@@H](F)c1ccc2ccccc2c1 ZINC000584622278 358290117 /nfs/dbraw/zinc/29/01/17/358290117.db2.gz CXVJIYSWNJQGBT-LLVKDONJSA-N 0 0 205.188 3.085 10 5 BGBERN O=[N+]([O-])[C@H](F)c1ccc2ccccc2c1 ZINC000584622279 358290176 /nfs/dbraw/zinc/29/01/76/358290176.db2.gz CXVJIYSWNJQGBT-NSHDSACASA-N 0 0 205.188 3.085 10 5 BGBERN Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)n1 ZINC000584623529 385642870 /nfs/dbraw/zinc/64/28/70/385642870.db2.gz ZVTAIWLYCXKQQR-UHFFFAOYSA-N 0 0 230.223 3.091 10 5 BGBERN O=CC(=O)c1ccc2cc3ccccc3cc2c1 ZINC000584624936 358293925 /nfs/dbraw/zinc/29/39/25/358293925.db2.gz OUIPROXRDPEROU-UHFFFAOYSA-N 0 0 234.254 3.375 10 5 BGBERN O=[N+]([O-])c1cc2ccccc2nc1C1CC1 ZINC000584625209 358293472 /nfs/dbraw/zinc/29/34/72/358293472.db2.gz IRXIYSHCDWTTSX-UHFFFAOYSA-N 0 0 214.224 3.020 10 5 BGBERN O=Cc1ccc2ncc3ccccc3c2c1 ZINC000584627077 358296659 /nfs/dbraw/zinc/29/66/59/358296659.db2.gz JZXPGAZFLDQLJD-UHFFFAOYSA-N 0 0 207.232 3.201 10 5 BGBERN O=CC(=O)c1ccc2c(ccc3ccccc32)c1 ZINC000584627344 398080247 /nfs/dbraw/zinc/08/02/47/398080247.db2.gz UJVUFYFLSVRFGO-UHFFFAOYSA-N 0 0 234.254 3.375 10 5 BGBERN FC(F)(F)c1cnc2nc3ccccc3nc2c1 ZINC000584630860 358301585 /nfs/dbraw/zinc/30/15/85/358301585.db2.gz WXAQZNJRWMKEJL-UHFFFAOYSA-N 0 0 249.195 3.197 10 5 BGBERN O=CC(=O)c1ccc2ccc3ccccc3c2c1 ZINC000584631663 358314156 /nfs/dbraw/zinc/31/41/56/358314156.db2.gz ISGYKRFAEWFSJW-UHFFFAOYSA-N 0 0 234.254 3.375 10 5 BGBERN Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C ZINC000584634611 358318967 /nfs/dbraw/zinc/31/89/67/358318967.db2.gz OMTSWLHLIMAWQS-UHFFFAOYSA-N 0 0 234.280 3.335 10 5 BGBERN COc1cc(N)c2nc3ccccc3c(C)c2c1 ZINC000584635675 358320039 /nfs/dbraw/zinc/32/00/39/358320039.db2.gz UECFLAIUJFFLHE-UHFFFAOYSA-N 0 0 238.290 3.287 10 5 BGBERN CC(C)=CCc1cc(F)ccc1[N+](=O)[O-] ZINC000584635962 358320494 /nfs/dbraw/zinc/32/04/94/358320494.db2.gz ZSZFNWLNFDGTFL-UHFFFAOYSA-N 0 0 209.220 3.243 10 5 BGBERN Cc1ncsc1-c1ccc([N+](=O)[O-])cc1 ZINC000584636167 358320694 /nfs/dbraw/zinc/32/06/94/358320694.db2.gz KELBFGRGEWQERG-UHFFFAOYSA-N 0 0 220.253 3.027 10 5 BGBERN CC(C)(C)c1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1 ZINC000584637504 358322726 /nfs/dbraw/zinc/32/27/26/358322726.db2.gz UMBNKYZGKRSIOP-UHFFFAOYSA-N 0 0 246.266 3.146 10 5 BGBERN O=[N+]([O-])CCC1=Cc2ccc(Cl)cc2CC1 ZINC000584640118 358326538 /nfs/dbraw/zinc/32/65/38/358326538.db2.gz ANBBJMCHOPZNLE-UHFFFAOYSA-N 0 0 237.686 3.336 10 5 BGBERN O=C1CCc2c1c1ccc(F)cc1cc2[N+](=O)[O-] ZINC000584640171 358326430 /nfs/dbraw/zinc/32/64/30/358326430.db2.gz DVJDLBHYVDYMLQ-UHFFFAOYSA-N 0 0 245.209 3.016 10 5 BGBERN Cc1nc2c(s1)c(Cl)ccc2[N+](=O)[O-] ZINC000584640216 358326153 /nfs/dbraw/zinc/32/61/53/358326153.db2.gz RKMYXDWXZGCZFL-UHFFFAOYSA-N 0 0 228.660 3.166 10 5 BGBERN O=c1ccc([N+](=O)[O-])c2ccc3ccc[nH]c3c12 ZINC000584640368 358326422 /nfs/dbraw/zinc/32/64/22/358326422.db2.gz UNGIAJJDPINPSB-UHFFFAOYSA-N 0 0 240.218 3.002 10 5 BGBERN O=c1oc2ccccc2c2cccc(F)c12 ZINC000584640384 358326051 /nfs/dbraw/zinc/32/60/51/358326051.db2.gz XZGGXCQTFMFCIN-UHFFFAOYSA-N 0 0 214.195 3.085 10 5 BGBERN O=[N+]([O-])c1ccc2c(c1)oc1cc(O)ccc12 ZINC000584640537 358326691 /nfs/dbraw/zinc/32/66/91/358326691.db2.gz XKDMMZGFHWYNNG-UHFFFAOYSA-N 0 0 229.191 3.200 10 5 BGBERN O=c1oc2ccc(O)cc2c2cc(Cl)ccc12 ZINC000584640582 358326840 /nfs/dbraw/zinc/32/68/40/358326840.db2.gz AHHJNFGGVOYMMI-UHFFFAOYSA-N 0 0 246.649 3.305 10 5 BGBERN CNc1ccc2c(c1)[nH]c1c(C)cccc1c2=O ZINC000584640667 358326810 /nfs/dbraw/zinc/32/68/10/358326810.db2.gz MMFORUVRLPIAII-UHFFFAOYSA-N 0 0 238.290 3.031 10 5 BGBERN CSc1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000584640774 411172873 /nfs/dbraw/zinc/17/28/73/411172873.db2.gz VRCRZTZWDZJHGI-UHFFFAOYSA-N 0 0 241.315 3.403 10 5 BGBERN O=c1oc2ccccc2c2cc(F)ccc12 ZINC000584640830 387507148 /nfs/dbraw/zinc/50/71/48/387507148.db2.gz XZHHYOTWGKRKDL-UHFFFAOYSA-N 0 0 214.195 3.085 10 5 BGBERN O=C1CCc2c1c1cc(F)ccc1cc2[N+](=O)[O-] ZINC000584640865 385701239 /nfs/dbraw/zinc/70/12/39/385701239.db2.gz DONBDYFHZKURGF-UHFFFAOYSA-N 0 0 245.209 3.016 10 5 BGBERN Cc1ncccc1-c1cc(F)cc([N+](=O)[O-])c1 ZINC000584649021 358304020 /nfs/dbraw/zinc/30/40/20/358304020.db2.gz WBPBWQPHNBSMTK-UHFFFAOYSA-N 0 0 232.214 3.104 10 5 BGBERN O=[N+]([O-])c1cnccc1/C=C/c1ccccc1F ZINC000584650605 358305033 /nfs/dbraw/zinc/30/50/33/358305033.db2.gz YLIUZERXYFTXTK-AATRIKPKSA-N 0 0 244.225 3.299 10 5 BGBERN C/C=C\c1ccnc2c1cc(OC)cc2[N+](=O)[O-] ZINC000584650972 358305863 /nfs/dbraw/zinc/30/58/63/358305863.db2.gz MOVSGYXLXTWSRS-ARJAWSKDSA-N 0 0 244.250 3.185 10 5 BGBERN C/C=C/c1ccnc2c1cc(OC)cc2[N+](=O)[O-] ZINC000584650973 358305790 /nfs/dbraw/zinc/30/57/90/358305790.db2.gz MOVSGYXLXTWSRS-ONEGZZNKSA-N 0 0 244.250 3.185 10 5 BGBERN C=Cc1cc(C)c2cc(OC)cc([N+](=O)[O-])c2n1 ZINC000584651177 358306277 /nfs/dbraw/zinc/30/62/77/358306277.db2.gz ONAHFCFHQHQVGO-UHFFFAOYSA-N 0 0 244.250 3.103 10 5 BGBERN CCCCCCOc1cc([N+](=O)[O-])ccc1O ZINC000584657099 358308946 /nfs/dbraw/zinc/30/89/46/358308946.db2.gz IBADTHAIJBTBDF-UHFFFAOYSA-N 0 0 239.271 3.260 10 5 BGBERN Cc1ccc(-c2ccc([N+](=O)[O-])nc2)cc1F ZINC000584880547 343081268 /nfs/dbraw/zinc/08/12/68/343081268.db2.gz DRCQSNPTSXPLQV-UHFFFAOYSA-N 0 0 232.214 3.104 10 5 BGBERN Cc1cc(-c2ccc([N+](=O)[O-])nc2)cs1 ZINC000584880602 343081234 /nfs/dbraw/zinc/08/12/34/343081234.db2.gz IYCWQOATYZHSJQ-UHFFFAOYSA-N 0 0 220.253 3.027 10 5 BGBERN Cc1ncc(-c2cc([N+](=O)[O-])ccc2F)s1 ZINC000584880699 343081102 /nfs/dbraw/zinc/08/11/02/343081102.db2.gz AYROGUUBAGDHCP-UHFFFAOYSA-N 0 0 238.243 3.166 10 5 BGBERN Cc1ncc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000584880811 343081657 /nfs/dbraw/zinc/08/16/57/343081657.db2.gz GVFYWNGWZKHMKK-UHFFFAOYSA-N 0 0 220.253 3.027 10 5 BGBERN Cc1sccc1-c1ccc([N+](=O)[O-])nc1 ZINC000584880998 343081970 /nfs/dbraw/zinc/08/19/70/343081970.db2.gz UPLNMBTVWOIADP-UHFFFAOYSA-N 0 0 220.253 3.027 10 5 BGBERN O=[N+]([O-])c1ccc(C2CCCCC2)cn1 ZINC000584881240 368858535 /nfs/dbraw/zinc/85/85/35/368858535.db2.gz ZXZDXZRGVRVHOZ-UHFFFAOYSA-N 0 0 206.245 3.038 10 5 BGBERN Cc1ncc(-c2ccc([N+](=O)[O-])c(F)c2)s1 ZINC000584881376 343082400 /nfs/dbraw/zinc/08/24/00/343082400.db2.gz RABLPQSEPUIVBY-UHFFFAOYSA-N 0 0 238.243 3.166 10 5 BGBERN Cc1ccc2ncc([N+](=O)[O-])c(Cl)c2c1F ZINC000584882223 343084405 /nfs/dbraw/zinc/08/44/05/343084405.db2.gz VEQVXPHQAJIKNO-UHFFFAOYSA-N 0 0 240.621 3.244 10 5 BGBERN O=[N+]([O-])c1cc(Cl)c2cccnc2c1Cl ZINC000584906739 344150175 /nfs/dbraw/zinc/15/01/75/344150175.db2.gz GSQCTTWABNRYKJ-UHFFFAOYSA-N 0 0 243.049 3.450 10 5 BGBERN O=[N+]([O-])c1c2cccnc2ccc1C(F)F ZINC000606302630 372091921 /nfs/dbraw/zinc/09/19/21/372091921.db2.gz GYZBZNDJEYIDLY-UHFFFAOYSA-N 0 0 224.166 3.081 10 5 BGBERN O=[N+]([O-])c1c2ccncc2ccc1C(F)F ZINC000606302948 372091839 /nfs/dbraw/zinc/09/18/39/372091839.db2.gz BJPCDSYLODPTHI-UHFFFAOYSA-N 0 0 224.166 3.081 10 5 BGBERN O=[N+]([O-])c1cccc2ccc(C(F)F)nc21 ZINC000606302955 372091919 /nfs/dbraw/zinc/09/19/19/372091919.db2.gz LRPXGGNKUHPHAY-UHFFFAOYSA-N 0 0 224.166 3.081 10 5 BGBERN O=[N+]([O-])c1ccc(F)c2nc(C(F)F)ccc12 ZINC000606303050 351558586 /nfs/dbraw/zinc/55/85/86/351558586.db2.gz CIVQTEPABYAASJ-UHFFFAOYSA-N 0 0 242.156 3.220 10 5 BGBERN Cc1ccc2ccc(C(F)F)nc2c1[N+](=O)[O-] ZINC000606303732 351561527 /nfs/dbraw/zinc/56/15/27/351561527.db2.gz GPYCDGBJQXSEHL-UHFFFAOYSA-N 0 0 238.193 3.389 10 5 BGBERN O=[N+]([O-])c1ccc2nc(C(F)F)ccc2c1 ZINC000606303743 351561179 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