smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(C=C2CNC2)cc1 675056788 538449065 /nfs/dbraw/zinc/44/90/65/538449065.db2.gz WXTWIFJUPXEUTL-UHFFFAOYSA-N 0 3 190.202 1.581 10 5 ADBEHN O=[N+]([O-])c1ccccc1C=C1CNC1 675056756 538449273 /nfs/dbraw/zinc/44/92/73/538449273.db2.gz WQEOMIDTAXGLNY-UHFFFAOYSA-N 0 3 190.202 1.581 10 5 ADBEHN Cc1cccc([C@@H](O)C(C)[N+](=O)[O-])n1 687757229 571953894 /nfs/dbraw/zinc/95/38/94/571953894.db2.gz ZGFNEBQLIRDDHU-APPZFPTMSA-N 0 3 196.206 1.089 10 5 ADBEHN Cc1cccc([C@@H](O)C(C)[N+](=O)[O-])n1 687757230 571953937 /nfs/dbraw/zinc/95/39/37/571953937.db2.gz ZGFNEBQLIRDDHU-CBAPKCEASA-N 0 3 196.206 1.089 10 5 ADBEHN CC1=C(C)C[C@@H](CO)C([N+](=O)[O-])C1 687763043 571970843 /nfs/dbraw/zinc/97/08/43/571970843.db2.gz PWJWVGLQIOIBJM-IUCAKERBSA-N 0 3 185.223 1.370 10 5 ADBEHN CC1=C(C)C[C@H](CO)C([N+](=O)[O-])C1 687763044 571971614 /nfs/dbraw/zinc/97/16/14/571971614.db2.gz PWJWVGLQIOIBJM-RKDXNWHRSA-N 0 3 185.223 1.370 10 5 ADBEHN CC1=C(C)C[C@@H](CO)C([N+](=O)[O-])C1 687763042 571971633 /nfs/dbraw/zinc/97/16/33/571971633.db2.gz PWJWVGLQIOIBJM-DTWKUNHWSA-N 0 3 185.223 1.370 10 5 ADBEHN CCCCC[C@@H](O)CC(C)[N+](=O)[O-] 82075246 572166265 /nfs/dbraw/zinc/16/62/65/572166265.db2.gz GGPXKBNOXMPVPI-RKDXNWHRSA-N 0 3 189.255 1.983 10 5 ADBEHN CN[C@@H](C)c1cc(C)c([N+](=O)[O-])cn1 238323674 573234524 /nfs/dbraw/zinc/23/45/24/573234524.db2.gz YUTMGOJATJCVBT-ZETCQYMHSA-N 0 3 195.222 1.579 10 5 ADBEHN CC[C@H](N)c1cccnc1[N+](=O)[O-] 211616173 573246750 /nfs/dbraw/zinc/24/67/50/573246750.db2.gz CMESNAZPEUJTLD-ZETCQYMHSA-N 0 3 181.195 1.400 10 5 ADBEHN CC[C@H](N)c1ccc(N)cc1[N+](=O)[O-] 238316662 573249577 /nfs/dbraw/zinc/24/95/77/573249577.db2.gz LCTTWMXFAKDIJW-QMMMGPOBSA-N 0 3 195.222 1.587 10 5 ADBEHN CC[C@H](N)c1cnc(C)c([N+](=O)[O-])c1 238319449 573258054 /nfs/dbraw/zinc/25/80/54/573258054.db2.gz OSMUDIQTUVOTEJ-QMMMGPOBSA-N 0 3 195.222 1.708 10 5 ADBEHN CN[C@@H](C)c1ccc([N+](=O)[O-])cc1N 238330819 573275494 /nfs/dbraw/zinc/27/54/94/573275494.db2.gz QJADLCBVAQKYLS-LURJTMIESA-N 0 3 195.222 1.457 10 5 ADBEHN CN[C@H](C)c1cc(N)cc([N+](=O)[O-])c1 238332469 573281315 /nfs/dbraw/zinc/28/13/15/573281315.db2.gz XHVASVOEBAGEOM-ZCFIWIBFSA-N 0 3 195.222 1.457 10 5 ADBEHN O=[N+]([O-])c1cccnc1[C@H]1CCN1 211634706 573290697 /nfs/dbraw/zinc/29/06/97/573290697.db2.gz IZNKPHWNBBCBNO-ZCFIWIBFSA-N 0 3 179.179 1.024 10 5 ADBEHN CC(C[C@H]1CCCO1)[N+](=O)[O-] 258646957 573404978 /nfs/dbraw/zinc/40/49/78/573404978.db2.gz ZGTRXOKRRVQZDU-NKWVEPMBSA-N 0 3 159.185 1.221 10 5 ADBEHN CCc1ccc([C@H](N)C[N+](=O)[O-])cc1 687728501 571910317 /nfs/dbraw/zinc/91/03/17/571910317.db2.gz QIAQEJFJKISGTQ-SNVBAGLBSA-N 0 3 194.234 1.526 10 5 ADBEHN CN(C)CCc1ccncc1[N+](=O)[O-] 113563630 572041431 /nfs/dbraw/zinc/04/14/31/572041431.db2.gz YNIRIVWDUNBEBR-UHFFFAOYSA-N 0 3 195.222 1.094 10 5 ADBEHN C[C@H](N)c1ccc([N+](=O)[O-])cc1F 83592028 572396153 /nfs/dbraw/zinc/39/61/53/572396153.db2.gz VKAYVJQAVUVAAU-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@H](N)c1cccc([N+](=O)[O-])c1F 238431333 573536251 /nfs/dbraw/zinc/53/62/51/573536251.db2.gz QLEJIFUMSMNSAE-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@H]1NCCc2cc([N+](=O)[O-])ccc21 115031649 573150966 /nfs/dbraw/zinc/15/09/66/573150966.db2.gz MGPSOBBPJVRASS-SSDOTTSWSA-N 0 3 192.218 1.802 10 5 ADBEHN CC[C@H](N)c1cc(N)ccc1[N+](=O)[O-] 238313574 573211679 /nfs/dbraw/zinc/21/16/79/573211679.db2.gz UHQGQUCIUYONKD-QMMMGPOBSA-N 0 3 195.222 1.587 10 5 ADBEHN CN[C@H](C)c1ccc([N+](=O)[O-])nc1 238334550 573290108 /nfs/dbraw/zinc/29/01/08/573290108.db2.gz LMVFYOBIKANMIF-ZCFIWIBFSA-N 0 3 181.195 1.270 10 5 ADBEHN CN[C@H](C)c1ccc([N+](=O)[O-])cc1N 238334506 573290136 /nfs/dbraw/zinc/29/01/36/573290136.db2.gz QJADLCBVAQKYLS-ZCFIWIBFSA-N 0 3 195.222 1.457 10 5 ADBEHN O=[N+]([O-])C1CCCC[C@H]1F 39088302 573368427 /nfs/dbraw/zinc/36/84/27/573368427.db2.gz UTHRTOMJXHRMMT-RITPCOANSA-N 0 3 147.149 1.544 10 5 ADBEHN CC(C[C@@H]1CCCO1)[N+](=O)[O-] 258646964 573410278 /nfs/dbraw/zinc/41/02/78/573410278.db2.gz ZGTRXOKRRVQZDU-RQJHMYQMSA-N 0 3 159.185 1.221 10 5 ADBEHN C[C@H](N)c1cc([N+](=O)[O-])ccn1 238422257 573514303 /nfs/dbraw/zinc/51/43/03/573514303.db2.gz OVBPOCVIJJQKKS-YFKPBYRVSA-N 0 3 167.168 1.010 10 5 ADBEHN C[C@H](N)c1ccc(CO)cc1[N+](=O)[O-] 238425829 573523693 /nfs/dbraw/zinc/52/36/93/573523693.db2.gz MZVJLMXHWHVISS-LURJTMIESA-N 0 3 196.206 1.107 10 5 ADBEHN C[C@H]1Cc2c(cccc2[N+](=O)[O-])CN1 238458610 573655132 /nfs/dbraw/zinc/65/51/32/573655132.db2.gz OOXGOXNTZXFWQQ-ZETCQYMHSA-N 0 3 192.218 1.629 10 5 ADBEHN C[C@H]1NCc2cc([N+](=O)[O-])ccc21 238479698 573691881 /nfs/dbraw/zinc/69/18/81/573691881.db2.gz ZAFDWXBWXZUYQH-ZCFIWIBFSA-N 0 3 178.191 1.759 10 5 ADBEHN Cc1cc2c(cc1[N+](=O)[O-])OC[C@H]2N 238489769 573735627 /nfs/dbraw/zinc/73/56/27/573735627.db2.gz NDCWCESHIOOKFQ-SSDOTTSWSA-N 0 3 194.190 1.295 10 5 ADBEHN CC(C)(N)c1cc([N+](=O)[O-])ccc1F 75934472 573736674 /nfs/dbraw/zinc/73/66/74/573736674.db2.gz LIOFOFBUSISZHE-UHFFFAOYSA-N 0 3 198.197 1.928 10 5 ADBEHN Cc1ccc([N+](=O)[O-])cc1C1(N)CC1 238506089 573760406 /nfs/dbraw/zinc/76/04/06/573760406.db2.gz YKPQHVXQGSUCAR-UHFFFAOYSA-N 0 3 192.218 1.851 10 5 ADBEHN Cc1c([N+](=O)[O-])ccc2c1[C@H](N)CO2 238510731 573773066 /nfs/dbraw/zinc/77/30/66/573773066.db2.gz DKPGAGJZEZZZLI-ZCFIWIBFSA-N 0 3 194.190 1.295 10 5 ADBEHN Cc1c([N+](=O)[O-])ccc2c1[C@@H](N)CO2 238510749 573773078 /nfs/dbraw/zinc/77/30/78/573773078.db2.gz DKPGAGJZEZZZLI-LURJTMIESA-N 0 3 194.190 1.295 10 5 ADBEHN Cc1c([N+](=O)[O-])ccc2c1OC[C@@H]2N 238510802 573774571 /nfs/dbraw/zinc/77/45/71/573774571.db2.gz NTQKQBAZEUFIND-ZETCQYMHSA-N 0 3 194.190 1.295 10 5 ADBEHN Cc1c([N+](=O)[O-])cccc1C1(N)CC1 238511144 573774793 /nfs/dbraw/zinc/77/47/93/573774793.db2.gz DJIBYPICGCIPPO-UHFFFAOYSA-N 0 3 192.218 1.851 10 5 ADBEHN Cc1c([N+](=O)[O-])ccc2c1OC[C@H]2N 238510835 573774891 /nfs/dbraw/zinc/77/48/91/573774891.db2.gz NTQKQBAZEUFIND-SSDOTTSWSA-N 0 3 194.190 1.295 10 5 ADBEHN CC(C)(N)c1cccc([N+](=O)[O-])c1N 238155345 573835094 /nfs/dbraw/zinc/83/50/94/573835094.db2.gz SYWSLRVYYSKWEV-UHFFFAOYSA-N 0 3 195.222 1.371 10 5 ADBEHN Cc1cc([N+](=O)[O-])c(C)nc1CN 238551716 573875119 /nfs/dbraw/zinc/87/51/19/573875119.db2.gz FPNQBMCEXHLBAG-UHFFFAOYSA-N 0 3 181.195 1.065 10 5 ADBEHN CC(C)[C@@H](O)CC(C)[N+](=O)[O-] 80353145 573895319 /nfs/dbraw/zinc/89/53/19/573895319.db2.gz KLUZTSLTWFJPRL-BQBZGAKWSA-N 0 3 161.201 1.059 10 5 ADBEHN C[C@@H]([C@H](N)c1ccccc1)[N+](=O)[O-] 247962392 573967988 /nfs/dbraw/zinc/96/79/88/573967988.db2.gz FVYYMDJGAAHLPZ-CBAPKCEASA-N 0 3 180.207 1.352 10 5 ADBEHN Cc1nc([C@@H]2CCN2)ccc1[N+](=O)[O-] 104454005 573983704 /nfs/dbraw/zinc/98/37/04/573983704.db2.gz YYJYXPUFEXPUBZ-ZETCQYMHSA-N 0 3 193.206 1.333 10 5 ADBEHN CCN(CC[N+](=O)[O-])CC(C)(C)C 930532806 674053333 /nfs/dbraw/zinc/05/33/33/674053333.db2.gz BTXFMAONQGBQGB-UHFFFAOYSA-N 0 3 188.271 1.631 10 5 ADBEHN O=[N+]([O-])CCN1CCC(C2CC2)CC1 930544099 674053398 /nfs/dbraw/zinc/05/33/98/674053398.db2.gz BZIWMKDQAXTAHC-UHFFFAOYSA-N 0 3 198.266 1.385 10 5 ADBEHN CCCN/C=C/C=C\[N+](=O)[O-] 213881424 571680246 /nfs/dbraw/zinc/68/02/46/571680246.db2.gz DSZWQSKYSYJSNY-JOVCIAKGSA-N 0 3 156.185 1.290 10 5 ADBEHN Cc1cc([O-])cc([N+](C)(C)C)c1 1844047 571787719 /nfs/dbraw/zinc/78/77/19/571787719.db2.gz SKAJYBWQOLBZCJ-UHFFFAOYSA-O 0 3 166.244 1.897 10 5 ADBEHN COc1cc2c(cc1[N+](=O)[O-])CNC2 140274141 571790287 /nfs/dbraw/zinc/79/02/87/571790287.db2.gz VWMFFLFDDVUFIN-UHFFFAOYSA-N 0 3 194.190 1.207 10 5 ADBEHN CC(C[C@H](O)c1ccccc1)[N+](=O)[O-] 687806153 571862581 /nfs/dbraw/zinc/86/25/81/571862581.db2.gz QYMIZCXDYRHVPC-WPRPVWTQSA-N 0 3 195.218 1.775 10 5 ADBEHN CC(C[C@@H](O)c1ccccc1)[N+](=O)[O-] 687806152 571863053 /nfs/dbraw/zinc/86/30/53/571863053.db2.gz QYMIZCXDYRHVPC-WCBMZHEXSA-N 0 3 195.218 1.775 10 5 ADBEHN CC(C[C@@H](O)c1ccccc1)[N+](=O)[O-] 687806150 571863147 /nfs/dbraw/zinc/86/31/47/571863147.db2.gz QYMIZCXDYRHVPC-PSASIEDQSA-N 0 3 195.218 1.775 10 5 ADBEHN CC(C[C@H](O)c1ccccc1)[N+](=O)[O-] 687806151 571863729 /nfs/dbraw/zinc/86/37/29/571863729.db2.gz QYMIZCXDYRHVPC-SCZZXKLOSA-N 0 3 195.218 1.775 10 5 ADBEHN CNC(=N)c1cccc(C)c1[N+](=O)[O-] 687727482 571895731 /nfs/dbraw/zinc/89/57/31/571895731.db2.gz UXJSCWSDAALJKM-UHFFFAOYSA-N 0 3 193.206 1.448 10 5 ADBEHN CCc1cccc([N+](=O)[O-])c1CN 687727973 571899078 /nfs/dbraw/zinc/89/90/78/571899078.db2.gz LEQSSLFHWJOJRT-UHFFFAOYSA-N 0 3 180.207 1.616 10 5 ADBEHN O=[N+]([O-])c1cnc2c(c1)CNCCC2 687728246 571900880 /nfs/dbraw/zinc/90/08/80/571900880.db2.gz XJROIMMKEZPWSR-UHFFFAOYSA-N 0 3 193.206 1.026 10 5 ADBEHN CNc1cc(CN)cc([N+](=O)[O-])c1 687728774 571903659 /nfs/dbraw/zinc/90/36/59/571903659.db2.gz QGFQYCCGQIJPAF-UHFFFAOYSA-N 0 3 181.195 1.095 10 5 ADBEHN Cc1ccc([C@H](N)C[N+](=O)[O-])c(C)c1 687728485 571905230 /nfs/dbraw/zinc/90/52/30/571905230.db2.gz GVRQFUPQQFFLJP-SNVBAGLBSA-N 0 3 194.234 1.580 10 5 ADBEHN Cc1ccccc1[C@H](N)C[N+](=O)[O-] 687728433 571905144 /nfs/dbraw/zinc/90/51/44/571905144.db2.gz BYMNFFRYRHUEDK-SECBINFHSA-N 0 3 180.207 1.272 10 5 ADBEHN Cc1ccccc1[C@@H](N)C[N+](=O)[O-] 687728434 571905871 /nfs/dbraw/zinc/90/58/71/571905871.db2.gz BYMNFFRYRHUEDK-VIFPVBQESA-N 0 3 180.207 1.272 10 5 ADBEHN Cc1ccc([C@@H](N)C[N+](=O)[O-])c(C)c1 687728484 571906322 /nfs/dbraw/zinc/90/63/22/571906322.db2.gz GVRQFUPQQFFLJP-JTQLQIEISA-N 0 3 194.234 1.580 10 5 ADBEHN CCc1ccc([C@@H](N)C[N+](=O)[O-])cc1 687728500 571909482 /nfs/dbraw/zinc/90/94/82/571909482.db2.gz QIAQEJFJKISGTQ-JTQLQIEISA-N 0 3 194.234 1.526 10 5 ADBEHN Cc1cccc(NC(=N)N)c1[N+](=O)[O-] 687808532 571929516 /nfs/dbraw/zinc/92/95/16/571929516.db2.gz UTMVYAYHPPMRKU-UHFFFAOYSA-N 0 3 194.194 1.209 10 5 ADBEHN C[C@H](N)c1ccc([N+](=O)[O-])s1 83160285 571951834 /nfs/dbraw/zinc/95/18/34/571951834.db2.gz XOSMIGFJAYIXQK-BYPYZUCNSA-N 0 3 172.209 1.676 10 5 ADBEHN Cc1cccc([C@H](O)C(C)[N+](=O)[O-])n1 687757232 571953438 /nfs/dbraw/zinc/95/34/38/571953438.db2.gz ZGFNEBQLIRDDHU-VXNVDRBHSA-N 0 3 196.206 1.089 10 5 ADBEHN CC(C1=CCCC[C@@H]1O)[N+](=O)[O-] 687757779 571953813 /nfs/dbraw/zinc/95/38/13/571953813.db2.gz GDRFGJDSZHCDGE-XPUUQOCRSA-N 0 3 171.196 1.123 10 5 ADBEHN CC1=C(C)C[C@H](CO)C([N+](=O)[O-])C1 687757668 571953776 /nfs/dbraw/zinc/95/37/76/571953776.db2.gz PWJWVGLQIOIBJM-BDAKNGLRSA-N 0 3 185.223 1.370 10 5 ADBEHN CC(C1=CCCC[C@@H]1O)[N+](=O)[O-] 687757778 571954062 /nfs/dbraw/zinc/95/40/62/571954062.db2.gz GDRFGJDSZHCDGE-SVRRBLITSA-N 0 3 171.196 1.123 10 5 ADBEHN CC(C1=CCCC[C@H]1O)[N+](=O)[O-] 687757777 571954444 /nfs/dbraw/zinc/95/44/44/571954444.db2.gz GDRFGJDSZHCDGE-POYBYMJQSA-N 0 3 171.196 1.123 10 5 ADBEHN Cc1cccc([C@H](O)C(C)[N+](=O)[O-])n1 687757231 571954769 /nfs/dbraw/zinc/95/47/69/571954769.db2.gz ZGFNEBQLIRDDHU-IONNQARKSA-N 0 3 196.206 1.089 10 5 ADBEHN CC(C1=CCCC[C@H]1O)[N+](=O)[O-] 687757776 571955229 /nfs/dbraw/zinc/95/52/29/571955229.db2.gz GDRFGJDSZHCDGE-HTRCEHHLSA-N 0 3 171.196 1.123 10 5 ADBEHN C[C@@H]1NCCc2cccc([N+](=O)[O-])c21 59896006 571996428 /nfs/dbraw/zinc/99/64/28/571996428.db2.gz PNTNJYJHAZKNBL-ZETCQYMHSA-N 0 3 192.218 1.802 10 5 ADBEHN C[C@H]1NCCc2cccc([N+](=O)[O-])c21 59896005 571996947 /nfs/dbraw/zinc/99/69/47/571996947.db2.gz PNTNJYJHAZKNBL-SSDOTTSWSA-N 0 3 192.218 1.802 10 5 ADBEHN CC(Cc1ccco1)[N+](=O)[O-] 14608631 572010829 /nfs/dbraw/zinc/01/08/29/572010829.db2.gz LWDRHEZLLXUWNE-ZCFIWIBFSA-N 0 3 155.153 1.487 10 5 ADBEHN O=[N+]([O-])c1ccc(CNC2CC2)s1 134776717 572015702 /nfs/dbraw/zinc/01/57/02/572015702.db2.gz QCPQPSYWWBOCJK-UHFFFAOYSA-N 0 3 198.247 1.908 10 5 ADBEHN CCOc1ccc([N+](=O)[O-])cc1CN 35414516 572025570 /nfs/dbraw/zinc/02/55/70/572025570.db2.gz MQYIIDMBKQZVEL-UHFFFAOYSA-N 0 3 196.206 1.452 10 5 ADBEHN O=[N+]([O-])c1ccc(CNCC2CC2)o1 37187277 572106303 /nfs/dbraw/zinc/10/63/03/572106303.db2.gz VUUABBFHCHJCLE-UHFFFAOYSA-N 0 3 196.206 1.687 10 5 ADBEHN CC(C)[C@@H](O)CC(C)[N+](=O)[O-] 80353140 572108900 /nfs/dbraw/zinc/10/89/00/572108900.db2.gz KLUZTSLTWFJPRL-RQJHMYQMSA-N 0 3 161.201 1.059 10 5 ADBEHN CCCCC[C@H](O)CC(C)[N+](=O)[O-] 81144454 572130340 /nfs/dbraw/zinc/13/03/40/572130340.db2.gz GGPXKBNOXMPVPI-BDAKNGLRSA-N 0 3 189.255 1.983 10 5 ADBEHN C[C@H](N)c1ccc(F)cc1[N+](=O)[O-] 83591713 572394863 /nfs/dbraw/zinc/39/48/63/572394863.db2.gz BAGOOCKJXFEZRA-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN Cc1ccc([N+](=O)[O-])c([C@H](C)N)c1 83591261 572394928 /nfs/dbraw/zinc/39/49/28/572394928.db2.gz YGIDXOBZVCTSHF-ZETCQYMHSA-N 0 3 180.207 1.923 10 5 ADBEHN C[C@@H](N)c1c(F)cccc1[N+](=O)[O-] 83592102 572394967 /nfs/dbraw/zinc/39/49/67/572394967.db2.gz PPXQYJKAYKRWHJ-RXMQYKEDSA-N 0 3 184.170 1.754 10 5 ADBEHN Cc1ccc([N+](=O)[O-])c([C@@H](C)N)c1 83591260 572396052 /nfs/dbraw/zinc/39/60/52/572396052.db2.gz YGIDXOBZVCTSHF-SSDOTTSWSA-N 0 3 180.207 1.923 10 5 ADBEHN Cc1cccc([C@H](C)N)c1[N+](=O)[O-] 83591257 572396289 /nfs/dbraw/zinc/39/62/89/572396289.db2.gz NZAMPOWYHNXGOD-ZETCQYMHSA-N 0 3 180.207 1.923 10 5 ADBEHN C[C@@H](N)c1ccc(F)cc1[N+](=O)[O-] 83591716 572396830 /nfs/dbraw/zinc/39/68/30/572396830.db2.gz BAGOOCKJXFEZRA-RXMQYKEDSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@H](N)c1ccc([N+](=O)[O-])cn1 83591505 572397144 /nfs/dbraw/zinc/39/71/44/572397144.db2.gz NOZCGCIJCPPPMK-YFKPBYRVSA-N 0 3 167.168 1.010 10 5 ADBEHN C[C@H](N)c1c(F)cccc1[N+](=O)[O-] 83592100 572397476 /nfs/dbraw/zinc/39/74/76/572397476.db2.gz PPXQYJKAYKRWHJ-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@@H](N)c1ccc([N+](=O)[O-])cn1 83591507 572397745 /nfs/dbraw/zinc/39/77/45/572397745.db2.gz NOZCGCIJCPPPMK-RXMQYKEDSA-N 0 3 167.168 1.010 10 5 ADBEHN C[C@H](N)c1cc([N+](=O)[O-])ccc1F 83592921 572397984 /nfs/dbraw/zinc/39/79/84/572397984.db2.gz FJBXCHOQOVGGFP-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@H](N)c1cc(F)cc([N+](=O)[O-])c1 83593078 572401261 /nfs/dbraw/zinc/40/12/61/572401261.db2.gz NHAFUFZLISNQJI-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN CCOc1c(CN)cccc1[N+](=O)[O-] 238255761 572462524 /nfs/dbraw/zinc/46/25/24/572462524.db2.gz HKNDZLPSZUCOJO-UHFFFAOYSA-N 0 3 196.206 1.452 10 5 ADBEHN CCOc1cc(CN)cc([N+](=O)[O-])c1 238264890 572487991 /nfs/dbraw/zinc/48/79/91/572487991.db2.gz PKBYQXXKGMAUDW-UHFFFAOYSA-N 0 3 196.206 1.452 10 5 ADBEHN Cc1cccc(CN)c1[N+](=O)[O-] 83339818 572669105 /nfs/dbraw/zinc/66/91/05/572669105.db2.gz YGCAMKBRKQURNO-UHFFFAOYSA-N 0 3 166.180 1.362 10 5 ADBEHN N=C(CN)Cc1ccc([N+](=O)[O-])cc1 238600675 572861765 /nfs/dbraw/zinc/86/17/65/572861765.db2.gz VALAZGNGZAECEZ-UHFFFAOYSA-N 0 3 193.206 1.116 10 5 ADBEHN C[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1 13687080 572951894 /nfs/dbraw/zinc/95/18/94/572951894.db2.gz OTVSEAHLIUCIKT-SSDOTTSWSA-N 0 3 192.218 1.629 10 5 in-vivo ADBEHN C[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1 13687084 572952732 /nfs/dbraw/zinc/95/27/32/572952732.db2.gz OTVSEAHLIUCIKT-ZETCQYMHSA-N 0 3 192.218 1.629 10 5 in-vivo ADBEHN C[C@@H](N)c1cc([N+](=O)[O-])ccc1N 104576349 573026630 /nfs/dbraw/zinc/02/66/30/573026630.db2.gz QVGKAOYBVIOCLU-RXMQYKEDSA-N 0 3 181.195 1.197 10 5 ADBEHN CC(C[C@@H]1CCCCO1)[N+](=O)[O-] 257939665 573066205 /nfs/dbraw/zinc/06/62/05/573066205.db2.gz UURUIFNXXKZWFS-SFYZADRCSA-N 0 3 173.212 1.611 10 5 ADBEHN CC(C[C@H]1CCCCO1)[N+](=O)[O-] 257939663 573066964 /nfs/dbraw/zinc/06/69/64/573066964.db2.gz UURUIFNXXKZWFS-JGVFFNPUSA-N 0 3 173.212 1.611 10 5 ADBEHN CC(C[C@H]1CCCCO1)[N+](=O)[O-] 257939662 573067980 /nfs/dbraw/zinc/06/79/80/573067980.db2.gz UURUIFNXXKZWFS-HTQZYQBOSA-N 0 3 173.212 1.611 10 5 ADBEHN CC(C[C@@H]1CCCCO1)[N+](=O)[O-] 257939667 573068814 /nfs/dbraw/zinc/06/88/14/573068814.db2.gz UURUIFNXXKZWFS-YUMQZZPRSA-N 0 3 173.212 1.611 10 5 ADBEHN CC[C@@H](N)c1cc([N+](=O)[O-])ccn1 238275109 573093211 /nfs/dbraw/zinc/09/32/11/573093211.db2.gz YATJKKXRGMYHRF-SSDOTTSWSA-N 0 3 181.195 1.400 10 5 ADBEHN CCCNCc1ccncc1[N+](=O)[O-] 308501582 573097024 /nfs/dbraw/zinc/09/70/24/573097024.db2.gz GVXJHJQUGNQNST-UHFFFAOYSA-N 0 3 195.222 1.489 10 5 ADBEHN CC[C@@H](N)c1ccc(N)cc1[N+](=O)[O-] 238280346 573107154 /nfs/dbraw/zinc/10/71/54/573107154.db2.gz LCTTWMXFAKDIJW-MRVPVSSYSA-N 0 3 195.222 1.587 10 5 ADBEHN CC[C@@H](N)c1cnc(C)c([N+](=O)[O-])c1 238285204 573112002 /nfs/dbraw/zinc/11/20/02/573112002.db2.gz OSMUDIQTUVOTEJ-MRVPVSSYSA-N 0 3 195.222 1.708 10 5 ADBEHN CC[C@@H](N)c1cc([N+](=O)[O-])c[nH]1 104659558 573136050 /nfs/dbraw/zinc/13/60/50/573136050.db2.gz QWHCONAMUJMAKE-ZCFIWIBFSA-N 0 3 169.184 1.333 10 5 ADBEHN CC(C)NCc1ccncc1[N+](=O)[O-] 308505558 573153104 /nfs/dbraw/zinc/15/31/04/573153104.db2.gz INTPUNJWRNNVFN-UHFFFAOYSA-N 0 3 195.222 1.488 10 5 ADBEHN CCOc1cc(CN)ccc1[N+](=O)[O-] 50516052 573163250 /nfs/dbraw/zinc/16/32/50/573163250.db2.gz KJCFSDQSIMQRTI-UHFFFAOYSA-N 0 3 196.206 1.452 10 5 ADBEHN CNCc1ccc([N+](=O)[O-])c(OC)c1 50516847 573163467 /nfs/dbraw/zinc/16/34/67/573163467.db2.gz RSKJAAWNULRSLF-UHFFFAOYSA-N 0 3 196.206 1.323 10 5 ADBEHN C/C=C(/C)C(=O)OCC(C)[N+](=O)[O-] 308291971 573170994 /nfs/dbraw/zinc/17/09/94/573170994.db2.gz HPWYHDXBNVFGLJ-NGAMADIESA-N 0 3 187.195 1.161 10 5 ADBEHN C/C=C(\C)C(=O)OCC(C)[N+](=O)[O-] 308291970 573171329 /nfs/dbraw/zinc/17/13/29/573171329.db2.gz HPWYHDXBNVFGLJ-KNIZRNDPSA-N 0 3 187.195 1.161 10 5 ADBEHN C/C=C(\C)C(=O)OCC(C)[N+](=O)[O-] 308291972 573172182 /nfs/dbraw/zinc/17/21/82/573172182.db2.gz HPWYHDXBNVFGLJ-PTYLAXBQSA-N 0 3 187.195 1.161 10 5 ADBEHN CC([C@H]1CCCOC1)[N+](=O)[O-] 258584107 573202037 /nfs/dbraw/zinc/20/20/37/573202037.db2.gz SQUDWDTYCIFWNL-RQJHMYQMSA-N 0 3 159.185 1.078 10 5 ADBEHN CC([C@@H]1CCCOC1)[N+](=O)[O-] 258584063 573206989 /nfs/dbraw/zinc/20/69/89/573206989.db2.gz SQUDWDTYCIFWNL-NKWVEPMBSA-N 0 3 159.185 1.078 10 5 ADBEHN CC[C@H](N)c1cc([N+](=O)[O-])cnc1C 238313285 573209929 /nfs/dbraw/zinc/20/99/29/573209929.db2.gz BNYGLOSJMBUJNP-VIFPVBQESA-N 0 3 195.222 1.708 10 5 ADBEHN CN[C@@H](C)c1cc(N)cc([N+](=O)[O-])c1 238327766 573266177 /nfs/dbraw/zinc/26/61/77/573266177.db2.gz XHVASVOEBAGEOM-LURJTMIESA-N 0 3 195.222 1.457 10 5 ADBEHN CN[C@@H](C)c1cc([N+](=O)[O-])ccn1 238327587 573266330 /nfs/dbraw/zinc/26/63/30/573266330.db2.gz PAAKNHIKYFWYTA-LURJTMIESA-N 0 3 181.195 1.270 10 5 ADBEHN CN[C@H](C)c1cc([N+](=O)[O-])ccn1 238332381 573282348 /nfs/dbraw/zinc/28/23/48/573282348.db2.gz PAAKNHIKYFWYTA-ZCFIWIBFSA-N 0 3 181.195 1.270 10 5 ADBEHN CN[C@H](C)c1cc([N+](=O)[O-])cnc1C 238332388 573282372 /nfs/dbraw/zinc/28/23/72/573282372.db2.gz IPFTYZQCRKBAJD-ZCFIWIBFSA-N 0 3 195.222 1.579 10 5 ADBEHN CN[C@H](C)c1ccc([N+](=O)[O-])cn1 238334541 573286028 /nfs/dbraw/zinc/28/60/28/573286028.db2.gz KMOXABMXEBJUKC-ZCFIWIBFSA-N 0 3 181.195 1.270 10 5 ADBEHN CN[C@H](C)c1cccc([N+](=O)[O-])c1N 238336546 573300791 /nfs/dbraw/zinc/30/07/91/573300791.db2.gz MDPCVFKTALDDSJ-ZCFIWIBFSA-N 0 3 195.222 1.457 10 5 ADBEHN COc1cccc([N+](=O)[O-])c1[C@H](C)N 238377409 573387828 /nfs/dbraw/zinc/38/78/28/573387828.db2.gz MAMHNAWSIMVDKW-LURJTMIESA-N 0 3 196.206 1.623 10 5 ADBEHN CC(C[C@H]1CCCO1)[N+](=O)[O-] 258646960 573408644 /nfs/dbraw/zinc/40/86/44/573408644.db2.gz ZGTRXOKRRVQZDU-RNFRBKRXSA-N 0 3 159.185 1.221 10 5 ADBEHN C[C@@H]1NCc2ccc([N+](=O)[O-])cc21 238396236 573437610 /nfs/dbraw/zinc/43/76/10/573437610.db2.gz WNNTVVVWZCZTBO-LURJTMIESA-N 0 3 178.191 1.759 10 5 ADBEHN C[C@@H]1NCc2cc([N+](=O)[O-])ccc21 238396039 573438691 /nfs/dbraw/zinc/43/86/91/573438691.db2.gz ZAFDWXBWXZUYQH-LURJTMIESA-N 0 3 178.191 1.759 10 5 ADBEHN CC(C)[C@@H]1OCCCC1[N+](=O)[O-] 39104635 573477170 /nfs/dbraw/zinc/47/71/70/573477170.db2.gz FELOWKSOCBFVBF-YUMQZZPRSA-N 0 3 173.212 1.467 10 5 ADBEHN C[C@H](N)c1cc(N)ccc1[N+](=O)[O-] 238422695 573511672 /nfs/dbraw/zinc/51/16/72/573511672.db2.gz RWFJRDVVGNRNIH-YFKPBYRVSA-N 0 3 181.195 1.197 10 5 ADBEHN Cc1ncc([N+](=O)[O-])cc1[C@H](C)N 238422285 573513164 /nfs/dbraw/zinc/51/31/64/573513164.db2.gz RLNKLNLDCZKPFN-YFKPBYRVSA-N 0 3 181.195 1.318 10 5 ADBEHN Cc1ncc([N+](=O)[O-])cc1[C@@H](C)N 238424406 573517259 /nfs/dbraw/zinc/51/72/59/573517259.db2.gz RLNKLNLDCZKPFN-RXMQYKEDSA-N 0 3 181.195 1.318 10 5 ADBEHN COc1c([C@H](C)N)cccc1[N+](=O)[O-] 224252856 573539177 /nfs/dbraw/zinc/53/91/77/573539177.db2.gz PWTRKMKDIUTARF-LURJTMIESA-N 0 3 196.206 1.623 10 5 ADBEHN Cc1ncc([C@H](C)N)cc1[N+](=O)[O-] 238434942 573543094 /nfs/dbraw/zinc/54/30/94/573543094.db2.gz ONQLHYZORFMLLI-YFKPBYRVSA-N 0 3 181.195 1.318 10 5 ADBEHN C[C@@H]([NH3+])Cc1ccc([O-])cc1[N+](=O)[O-] 238433554 573569199 /nfs/dbraw/zinc/56/91/99/573569199.db2.gz GIKIHEFFUISHFL-ZCFIWIBFSA-N 0 3 196.206 1.190 10 5 ADBEHN C[C@@H]1Cc2c(cccc2[N+](=O)[O-])CN1 238468648 573675008 /nfs/dbraw/zinc/67/50/08/573675008.db2.gz OOXGOXNTZXFWQQ-SSDOTTSWSA-N 0 3 192.218 1.629 10 5 ADBEHN C[C@H]1Cc2cccc([N+](=O)[O-])c2CN1 238484126 573704704 /nfs/dbraw/zinc/70/47/04/573704704.db2.gz SNGKIKDSGAHNEY-ZETCQYMHSA-N 0 3 192.218 1.629 10 5 ADBEHN Cc1ccc2c(c1[N+](=O)[O-])[C@@H](N)CC2 238493415 573715650 /nfs/dbraw/zinc/71/56/50/573715650.db2.gz XTFYBDVQFRNKRW-QMMMGPOBSA-N 0 3 192.218 1.849 10 5 ADBEHN Cc1cc2c(cc1[N+](=O)[O-])OC[C@@H]2N 238488625 573730125 /nfs/dbraw/zinc/73/01/25/573730125.db2.gz NDCWCESHIOOKFQ-ZETCQYMHSA-N 0 3 194.190 1.295 10 5 ADBEHN Cc1cccc([C@@H]2CCN2)c1[N+](=O)[O-] 238508211 573764653 /nfs/dbraw/zinc/76/46/53/573764653.db2.gz VXJXKSXCUDVSHU-VIFPVBQESA-N 0 3 192.218 1.938 10 5 ADBEHN Cc1cccc([C@H]2CCN2)c1[N+](=O)[O-] 238517192 573788354 /nfs/dbraw/zinc/78/83/54/573788354.db2.gz VXJXKSXCUDVSHU-SECBINFHSA-N 0 3 192.218 1.938 10 5 ADBEHN Cc1ncc([C@@H]2CCN2)cc1[N+](=O)[O-] 238517440 573791010 /nfs/dbraw/zinc/79/10/10/573791010.db2.gz NETLXXAMHHNXRO-QMMMGPOBSA-N 0 3 193.206 1.333 10 5 ADBEHN N[C@@H]1CC(=O)c2cccc([N+](=O)[O-])c21 238563042 573894667 /nfs/dbraw/zinc/89/46/67/573894667.db2.gz XAGZKKCSVAPMBB-ZCFIWIBFSA-N 0 3 192.174 1.181 10 5 ADBEHN C[C@H]([C@H](N)c1ccccc1)[N+](=O)[O-] 247962390 573964853 /nfs/dbraw/zinc/96/48/53/573964853.db2.gz FVYYMDJGAAHLPZ-APPZFPTMSA-N 0 3 180.207 1.352 10 5 ADBEHN C[C@H]([C@@H](N)c1ccccc1)[N+](=O)[O-] 247962395 573966614 /nfs/dbraw/zinc/96/66/14/573966614.db2.gz FVYYMDJGAAHLPZ-VXNVDRBHSA-N 0 3 180.207 1.352 10 5 ADBEHN C[C@@H]([C@@H](N)c1ccccc1)[N+](=O)[O-] 247962394 573966922 /nfs/dbraw/zinc/96/69/22/573966922.db2.gz FVYYMDJGAAHLPZ-IONNQARKSA-N 0 3 180.207 1.352 10 5 ADBEHN CNC1(c2ccc([N+](=O)[O-])cc2)CC1 104453261 573982007 /nfs/dbraw/zinc/98/20/07/573982007.db2.gz IAULAUHGVNAGMB-UHFFFAOYSA-N 0 3 192.218 1.803 10 5 ADBEHN O=[N+]([O-])c1ncccc1[C@@H]1CCN1 104450649 573982604 /nfs/dbraw/zinc/98/26/04/573982604.db2.gz MFLLZVSRMBBQCQ-ZETCQYMHSA-N 0 3 179.179 1.024 10 5 ADBEHN CC[C@H](N)c1ncc(C)cc1[N+](=O)[O-] 104482348 573999950 /nfs/dbraw/zinc/99/99/50/573999950.db2.gz NKFXQTDBKYOVJF-ZETCQYMHSA-N 0 3 195.222 1.708 10 5 ADBEHN CC[C@H](N)c1cc(C)c([N+](=O)[O-])cn1 104482355 574001693 /nfs/dbraw/zinc/00/16/93/574001693.db2.gz GGHSTEINYVRIGO-ZETCQYMHSA-N 0 3 195.222 1.708 10 5 ADBEHN CC[C@@H](C)CCNCC[N+](=O)[O-] 899890751 582564282 /nfs/dbraw/zinc/56/42/82/582564282.db2.gz HYUXTOGHJUUHQH-MRVPVSSYSA-N 0 3 174.244 1.289 10 5 ADBEHN CC(C)(C)CCNCC[N+](=O)[O-] 899869171 582564642 /nfs/dbraw/zinc/56/46/42/582564642.db2.gz BLBRIHBDBOITEE-UHFFFAOYSA-N 0 3 174.244 1.289 10 5 ADBEHN CC[C@H](C)CCNCC[N+](=O)[O-] 899890752 582564931 /nfs/dbraw/zinc/56/49/31/582564931.db2.gz HYUXTOGHJUUHQH-QMMMGPOBSA-N 0 3 174.244 1.289 10 5 ADBEHN CC1(CCNCC[N+](=O)[O-])CC1 905241332 582645906 /nfs/dbraw/zinc/64/59/06/582645906.db2.gz DFHQYZHSSAOSGS-UHFFFAOYSA-N 0 3 172.228 1.043 10 5 ADBEHN CC(COC(=O)C1CC=CC1)[N+](=O)[O-] 813110947 582972288 /nfs/dbraw/zinc/97/22/88/582972288.db2.gz MRTRWLKPKLNKJF-ZETCQYMHSA-N 0 3 199.206 1.161 10 5 ADBEHN CC(COC(=O)C=C1CCC1)[N+](=O)[O-] 813108158 582972234 /nfs/dbraw/zinc/97/22/34/582972234.db2.gz BLBQKGABLHEOAW-ZETCQYMHSA-N 0 3 199.206 1.305 10 5 ADBEHN CC(COC(=O)/C=C\C1CC1)[N+](=O)[O-] 813113148 582972294 /nfs/dbraw/zinc/97/22/94/582972294.db2.gz NZNXDAGWMJSIGL-IQXGSHKSSA-N 0 3 199.206 1.161 10 5 ADBEHN CC(COC(=O)c1ccco1)[N+](=O)[O-] 813112125 582972360 /nfs/dbraw/zinc/97/23/60/582972360.db2.gz BVLYHLZJPMJIDC-LURJTMIESA-N 0 3 199.162 1.102 10 5 ADBEHN CC(COC(=O)C1=CCCC1)[N+](=O)[O-] 813105048 582972441 /nfs/dbraw/zinc/97/24/41/582972441.db2.gz UOHRXWJFWUKCRZ-SSDOTTSWSA-N 0 3 199.206 1.305 10 5 ADBEHN CC(COC(=O)C1=CCCC1)[N+](=O)[O-] 813105050 582972589 /nfs/dbraw/zinc/97/25/89/582972589.db2.gz UOHRXWJFWUKCRZ-ZETCQYMHSA-N 0 3 199.206 1.305 10 5 ADBEHN CC(COC(=O)c1ccoc1)[N+](=O)[O-] 813105219 582972598 /nfs/dbraw/zinc/97/25/98/582972598.db2.gz WWBQNVKEXGDDES-ZCFIWIBFSA-N 0 3 199.162 1.102 10 5 ADBEHN CC(COC(=O)/C=C/C1CC1)[N+](=O)[O-] 813113155 582972705 /nfs/dbraw/zinc/97/27/05/582972705.db2.gz NZNXDAGWMJSIGL-SMMXGFFBSA-N 0 3 199.206 1.161 10 5 ADBEHN CC(COC(=O)C1CC=CC1)[N+](=O)[O-] 813110946 582972760 /nfs/dbraw/zinc/97/27/60/582972760.db2.gz MRTRWLKPKLNKJF-SSDOTTSWSA-N 0 3 199.206 1.161 10 5 ADBEHN CC(COC(=O)c1ccco1)[N+](=O)[O-] 813112126 582972803 /nfs/dbraw/zinc/97/28/03/582972803.db2.gz BVLYHLZJPMJIDC-ZCFIWIBFSA-N 0 3 199.162 1.102 10 5 ADBEHN CC(COC(=O)/C=C\C1CC1)[N+](=O)[O-] 813113152 582972872 /nfs/dbraw/zinc/97/28/72/582972872.db2.gz NZNXDAGWMJSIGL-MJSGSUOKSA-N 0 3 199.206 1.161 10 5 ADBEHN CC(COC(=O)c1ccoc1)[N+](=O)[O-] 813105209 582972861 /nfs/dbraw/zinc/97/28/61/582972861.db2.gz WWBQNVKEXGDDES-LURJTMIESA-N 0 3 199.162 1.102 10 5 ADBEHN CC(COC(=O)C=C1CCC1)[N+](=O)[O-] 813108157 582972884 /nfs/dbraw/zinc/97/28/84/582972884.db2.gz BLBQKGABLHEOAW-SSDOTTSWSA-N 0 3 199.206 1.305 10 5 ADBEHN CC(COC(=O)/C=C/C1CC1)[N+](=O)[O-] 813113150 582972894 /nfs/dbraw/zinc/97/28/94/582972894.db2.gz NZNXDAGWMJSIGL-KPJROHGDSA-N 0 3 199.206 1.161 10 5 ADBEHN O=[N+]([O-])CCN1C2CCCC1CCC2 929717443 698180343 /nfs/dbraw/zinc/18/03/43/698180343.db2.gz GSDNHGKUGRLQSL-UHFFFAOYSA-N 0 3 198.266 1.670 10 5 ADBEHN CC(C)(CN1CCCCC1)[N+](=O)[O-] 3631595 166396444 /nfs/dbraw/zinc/39/64/44/166396444.db2.gz KWULWMUTIBFSHV-UHFFFAOYSA-N 0 3 186.255 1.528 10 5 ADBEHN CC(C)[C@@H]1OCCCC1[N+](=O)[O-] 39104633 166591973 /nfs/dbraw/zinc/59/19/73/166591973.db2.gz FELOWKSOCBFVBF-SFYZADRCSA-N 0 3 173.212 1.467 10 5 ADBEHN CCNCc1ccc([N+](=O)[O-])s1 83228563 167273878 /nfs/dbraw/zinc/27/38/78/167273878.db2.gz WRLIIZCJOATPMU-UHFFFAOYSA-N 0 3 186.236 1.766 10 5 ADBEHN CCNCc1cc(F)ccc1[N+](=O)[O-] 35307925 167275213 /nfs/dbraw/zinc/27/52/13/167275213.db2.gz NCSRWEOEZLYJON-UHFFFAOYSA-N 0 3 198.197 1.843 10 5 ADBEHN CCNCc1ccc([N+](=O)[O-])o1 37184573 167275758 /nfs/dbraw/zinc/27/57/58/167275758.db2.gz JECXXUHORNJBFI-UHFFFAOYSA-N 0 3 170.168 1.297 10 5 ADBEHN CCNCc1csc([N+](=O)[O-])c1 37472302 167279051 /nfs/dbraw/zinc/27/90/51/167279051.db2.gz FOPKSTNUMJRNFU-UHFFFAOYSA-N 0 3 186.236 1.766 10 5 ADBEHN CNCc1cc([N+](=O)[O-])ccc1C 83340470 168015238 /nfs/dbraw/zinc/01/52/38/168015238.db2.gz FREQONAFCYATQR-UHFFFAOYSA-N 0 3 180.207 1.623 10 5 ADBEHN CNCc1cc([N+](=O)[O-])ccc1F 83340882 168015343 /nfs/dbraw/zinc/01/53/43/168015343.db2.gz ZOGRZPOYWXATAS-UHFFFAOYSA-N 0 3 184.170 1.453 10 5 ADBEHN CNCc1cc(F)ccc1[N+](=O)[O-] 35307920 168015484 /nfs/dbraw/zinc/01/54/84/168015484.db2.gz HDPUZXUQRCTHCN-UHFFFAOYSA-N 0 3 184.170 1.453 10 5 ADBEHN CNCc1cc([N+](=O)[O-])ccc1OC 34936534 168016993 /nfs/dbraw/zinc/01/69/93/168016993.db2.gz VAJJOOCTYZKXHF-UHFFFAOYSA-N 0 3 196.206 1.323 10 5 ADBEHN CNCc1ccc(F)cc1[N+](=O)[O-] 83340884 168017966 /nfs/dbraw/zinc/01/79/66/168017966.db2.gz AKWNKBSIGUZNMU-UHFFFAOYSA-N 0 3 184.170 1.453 10 5 ADBEHN CNCc1ccc(F)c([N+](=O)[O-])c1 83340883 168019076 /nfs/dbraw/zinc/01/90/76/168019076.db2.gz CLVJIECLTRQRNS-UHFFFAOYSA-N 0 3 184.170 1.453 10 5 ADBEHN CNCc1cccc([N+](=O)[O-])c1C 35648572 168020153 /nfs/dbraw/zinc/02/01/53/168020153.db2.gz OSLWUZVHZRNDCQ-UHFFFAOYSA-N 0 3 180.207 1.623 10 5 ADBEHN CNCc1csc([N+](=O)[O-])c1 37472297 168022598 /nfs/dbraw/zinc/02/25/98/168022598.db2.gz QTHSLNRXXDEFGB-UHFFFAOYSA-N 0 3 172.209 1.376 10 5 ADBEHN CN[C@@H](C)c1ccc([N+](=O)[O-])cc1 37176694 168034263 /nfs/dbraw/zinc/03/42/63/168034263.db2.gz BYDOKFIMMMYWJA-ZETCQYMHSA-N 0 3 180.207 1.875 10 5 ADBEHN CN[C@@H](C)c1ccccc1[N+](=O)[O-] 20525874 168035624 /nfs/dbraw/zinc/03/56/24/168035624.db2.gz HWHZKZFKKUSEQJ-ZETCQYMHSA-N 0 3 180.207 1.875 10 5 ADBEHN CN[C@H](C)c1ccccc1[N+](=O)[O-] 20525875 168051465 /nfs/dbraw/zinc/05/14/65/168051465.db2.gz HWHZKZFKKUSEQJ-SSDOTTSWSA-N 0 3 180.207 1.875 10 5 ADBEHN CN[C@H](C)c1ccc([N+](=O)[O-])cc1 37176696 168051543 /nfs/dbraw/zinc/05/15/43/168051543.db2.gz BYDOKFIMMMYWJA-SSDOTTSWSA-N 0 3 180.207 1.875 10 5 ADBEHN COc1cc([N+](=O)[O-])ccc1[C@@H](C)N 83159684 168241562 /nfs/dbraw/zinc/24/15/62/168241562.db2.gz SEBUOEGYAHOLOM-ZCFIWIBFSA-N 0 3 196.206 1.623 10 5 ADBEHN COc1ccc([N+](=O)[O-])c([C@H](C)N)c1 83591956 168260530 /nfs/dbraw/zinc/26/05/30/168260530.db2.gz AIPCYHZMTVMQQW-LURJTMIESA-N 0 3 196.206 1.623 10 5 ADBEHN COc1ccc([N+](=O)[O-])c(CN)c1 83340666 168260778 /nfs/dbraw/zinc/26/07/78/168260778.db2.gz DZJKVKCPWQBJSU-UHFFFAOYSA-N 0 3 182.179 1.062 10 5 ADBEHN COc1ccc([N+](=O)[O-])c([C@@H](C)N)c1 83591957 168260858 /nfs/dbraw/zinc/26/08/58/168260858.db2.gz AIPCYHZMTVMQQW-ZCFIWIBFSA-N 0 3 196.206 1.623 10 5 ADBEHN CC(Cc1ccco1)[N+](=O)[O-] 14608630 168354771 /nfs/dbraw/zinc/35/47/71/168354771.db2.gz LWDRHEZLLXUWNE-LURJTMIESA-N 0 3 155.153 1.487 10 5 ADBEHN C[C@@H](N)c1cc([N+](=O)[O-])ccc1F 83592924 168369360 /nfs/dbraw/zinc/36/93/60/168369360.db2.gz FJBXCHOQOVGGFP-RXMQYKEDSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@@H](N)c1ccc([N+](=O)[O-])s1 83160286 168369512 /nfs/dbraw/zinc/36/95/12/168369512.db2.gz XOSMIGFJAYIXQK-SCSAIBSYSA-N 0 3 172.209 1.676 10 5 ADBEHN C[C@@H](N)c1cc(F)cc([N+](=O)[O-])c1 83593080 168369529 /nfs/dbraw/zinc/36/95/29/168369529.db2.gz NHAFUFZLISNQJI-RXMQYKEDSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@@H](N)c1ccc([N+](=O)[O-])cc1F 83592031 168370264 /nfs/dbraw/zinc/37/02/64/168370264.db2.gz VKAYVJQAVUVAAU-RXMQYKEDSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@@H](N)c1cc(F)ccc1[N+](=O)[O-] 83592919 168370999 /nfs/dbraw/zinc/37/09/99/168370999.db2.gz WVIAECLQLAKVIL-RXMQYKEDSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@@H](N)c1ccncc1[N+](=O)[O-] 299890296 168372631 /nfs/dbraw/zinc/37/26/31/168372631.db2.gz XIWJOYFSQPVCHT-RXMQYKEDSA-N 0 3 167.168 1.010 10 5 ADBEHN Cc1cccc([C@@H](C)N)c1[N+](=O)[O-] 83591255 168873534 /nfs/dbraw/zinc/87/35/34/168873534.db2.gz NZAMPOWYHNXGOD-SSDOTTSWSA-N 0 3 180.207 1.923 10 5 ADBEHN NCc1c(F)cc([N+](=O)[O-])cc1F 216072787 169218445 /nfs/dbraw/zinc/21/84/45/169218445.db2.gz DRIUWHDHODBOJZ-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN NCc1c(F)ccc([N+](=O)[O-])c1F 44236524 169218670 /nfs/dbraw/zinc/21/86/70/169218670.db2.gz VLEUEFCTNFGIGG-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN NCc1cc(F)c([N+](=O)[O-])cc1F 83341335 169220047 /nfs/dbraw/zinc/22/00/47/169220047.db2.gz SZRKZQDHAHHVKD-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN NCc1cc(Cl)cc([N+](=O)[O-])n1 95766747 169220386 /nfs/dbraw/zinc/22/03/86/169220386.db2.gz SEIZQOAZGGEXHJ-UHFFFAOYSA-N 0 3 187.586 1.102 10 5 ADBEHN NCc1cc(Cl)cc([N+](=O)[O-])c1 82635953 169220411 /nfs/dbraw/zinc/22/04/11/169220411.db2.gz IEGKBYAFMYXIQZ-UHFFFAOYSA-N 0 3 186.598 1.707 10 5 ADBEHN NCc1cc(F)cc([N+](=O)[O-])c1 82633485 169220525 /nfs/dbraw/zinc/22/05/25/169220525.db2.gz ZHKBWORXSLHAJJ-UHFFFAOYSA-N 0 3 170.143 1.193 10 5 ADBEHN NCc1cc(Cl)nc([N+](=O)[O-])c1 95766903 169220998 /nfs/dbraw/zinc/22/09/98/169220998.db2.gz ZUEIUQMPQXFTCV-UHFFFAOYSA-N 0 3 187.586 1.102 10 5 ADBEHN NCc1cccc(Cl)c1[N+](=O)[O-] 83341238 169224566 /nfs/dbraw/zinc/22/45/66/169224566.db2.gz IQPCFFSRDQPOIU-UHFFFAOYSA-N 0 3 186.598 1.707 10 5 ADBEHN NCc1cccc([N+](=O)[O-])c1Cl 83341239 169224604 /nfs/dbraw/zinc/22/46/04/169224604.db2.gz FEQILELFQOASSW-UHFFFAOYSA-N 0 3 186.598 1.707 10 5 ADBEHN NCc1csc([N+](=O)[O-])c1 37403987 169228359 /nfs/dbraw/zinc/22/83/59/169228359.db2.gz USVXNAIIFNGSGF-UHFFFAOYSA-N 0 3 158.182 1.115 10 5 ADBEHN N[C@@H]1CCOc2c1cccc2[N+](=O)[O-] 16082975 169254564 /nfs/dbraw/zinc/25/45/64/169254564.db2.gz BKDAWEVAXYDQDO-SSDOTTSWSA-N 0 3 194.190 1.377 10 5 ADBEHN N[C@H]1CCOc2c1cccc2[N+](=O)[O-] 16082976 169275999 /nfs/dbraw/zinc/27/59/99/169275999.db2.gz BKDAWEVAXYDQDO-ZETCQYMHSA-N 0 3 194.190 1.377 10 5 ADBEHN O=[N+]([O-])c1cc([C@H]2CCN2)cs1 44257454 171089956 /nfs/dbraw/zinc/08/99/56/171089956.db2.gz GZPFKHKZOOGVOW-ZCFIWIBFSA-N 0 3 184.220 1.691 10 5 ADBEHN O=[N+]([O-])c1cc([C@@H]2CCN2)cs1 44257450 171090046 /nfs/dbraw/zinc/09/00/46/171090046.db2.gz GZPFKHKZOOGVOW-LURJTMIESA-N 0 3 184.220 1.691 10 5 ADBEHN NC1(c2cc([N+](=O)[O-])ccc2F)CC1 75934172 171116474 /nfs/dbraw/zinc/11/64/74/171116474.db2.gz JHQFUKVTHJQEPX-UHFFFAOYSA-N 0 3 196.181 1.682 10 5 ADBEHN NC1(c2ccc([N+](=O)[O-])cc2F)CC1 75934166 171116607 /nfs/dbraw/zinc/11/66/07/171116607.db2.gz IXYDKMHTUXOVMB-UHFFFAOYSA-N 0 3 196.181 1.682 10 5 ADBEHN CNc1ccc(CN)cc1[N+](=O)[O-] 82529666 171171966 /nfs/dbraw/zinc/17/19/66/171171966.db2.gz NUHCEWGHVMQYFH-UHFFFAOYSA-N 0 3 181.195 1.095 10 5 ADBEHN CCNc1ccc(CN)cc1[N+](=O)[O-] 82530896 171172810 /nfs/dbraw/zinc/17/28/10/171172810.db2.gz HHXSNEGPJGSUDX-UHFFFAOYSA-N 0 3 195.222 1.485 10 5 ADBEHN COc1cccc([N+](=O)[O-])c1CN 238377227 344803896 /nfs/dbraw/zinc/80/38/96/344803896.db2.gz BXJIUHXXYSRNLU-UHFFFAOYSA-N 0 3 182.179 1.062 10 5 ADBEHN Cc1cccc(C2(N)CC2)c1[N+](=O)[O-] 238546835 344812148 /nfs/dbraw/zinc/81/21/48/344812148.db2.gz ZQSPSVXVMLVMTF-UHFFFAOYSA-N 0 3 192.218 1.851 10 5 ADBEHN Cc1ccc(F)c([N+](=O)[O-])c1CN 306913741 345695918 /nfs/dbraw/zinc/69/59/18/345695918.db2.gz PWFCVZKAXJXGSA-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)c(C)c([N+](=O)[O-])c1 306977112 345730071 /nfs/dbraw/zinc/73/00/71/345730071.db2.gz GFBKPLZGKSXXQC-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN Cc1cc([N+](=O)[O-])c(F)cc1CN 307034664 345768493 /nfs/dbraw/zinc/76/84/93/345768493.db2.gz VURHXPNICSJTSM-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN NC1(c2ccc([N+](=O)[O-])cn2)CCC1 307186605 345874509 /nfs/dbraw/zinc/87/45/09/345874509.db2.gz MPAUPJRZXZNKOZ-UHFFFAOYSA-N 0 3 193.206 1.328 10 5 ADBEHN C=C(C)C(=O)OCC(CC)[N+](=O)[O-] 5651145 343005787 /nfs/dbraw/zinc/00/57/87/343005787.db2.gz DOEOZIKIOFMZJE-ZETCQYMHSA-N 0 3 187.195 1.161 10 5 ADBEHN C=C(C)C(=O)OCC(CC)[N+](=O)[O-] 5651472 343005857 /nfs/dbraw/zinc/00/58/57/343005857.db2.gz DOEOZIKIOFMZJE-SSDOTTSWSA-N 0 3 187.195 1.161 10 5 ADBEHN O=[N+]([O-])C1C[C@H]1c1ccccc1 39245692 343207948 /nfs/dbraw/zinc/20/79/48/343207948.db2.gz XRNLPUUQLOMTGY-IUCAKERBSA-N 0 3 163.176 1.819 10 5 ADBEHN Cc1cccc([N+](=O)[O-])c1CN 44236420 343262688 /nfs/dbraw/zinc/26/26/88/343262688.db2.gz BZMAOPCPKFKZNH-UHFFFAOYSA-N 0 3 166.180 1.362 10 5 ADBEHN CNC(=N)c1ccccc1[N+](=O)[O-] 62994532 343395322 /nfs/dbraw/zinc/39/53/22/343395322.db2.gz XMQZDADGKAXGAY-UHFFFAOYSA-N 0 3 179.179 1.140 10 5 ADBEHN CCNC(=N)c1ccccc1[N+](=O)[O-] 62994607 343395331 /nfs/dbraw/zinc/39/53/31/343395331.db2.gz TXAQZJTWDCMSTI-UHFFFAOYSA-N 0 3 193.206 1.530 10 5 ADBEHN Cc1cc(CN(C)C)ccc1[N+](=O)[O-] 71257114 343551861 /nfs/dbraw/zinc/55/18/61/343551861.db2.gz PLFZZZHFLFMZOZ-UHFFFAOYSA-N 0 3 194.234 1.965 10 5 ADBEHN Cc1cc(CN(C)C)cc([N+](=O)[O-])c1 118225038 343774979 /nfs/dbraw/zinc/77/49/79/343774979.db2.gz GUZYWPICAOTKIH-UHFFFAOYSA-N 0 3 194.234 1.965 10 5 ADBEHN CNCc1cc(F)cc([N+](=O)[O-])c1 159848196 344153023 /nfs/dbraw/zinc/15/30/23/344153023.db2.gz YEDMWYHBLFYBGU-UHFFFAOYSA-N 0 3 184.170 1.453 10 5 ADBEHN CNCc1ccc(NC)c([N+](=O)[O-])c1 163865710 344231672 /nfs/dbraw/zinc/23/16/72/344231672.db2.gz SNSPCOZOEAQBBQ-UHFFFAOYSA-N 0 3 195.222 1.356 10 5 ADBEHN NCc1ccc([N+](=O)[O-])c(F)c1F 218155188 344410269 /nfs/dbraw/zinc/41/02/69/344410269.db2.gz NAZVHVOKFPLCTP-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN Cc1cnc(CN)c(C)c1[N+](=O)[O-] 232240865 344673376 /nfs/dbraw/zinc/67/33/76/344673376.db2.gz IVJHRJBYQKSBDY-UHFFFAOYSA-N 0 3 181.195 1.065 10 5 ADBEHN CC(C)(N)c1cc(F)ccc1[N+](=O)[O-] 238150438 344794011 /nfs/dbraw/zinc/79/40/11/344794011.db2.gz PCODCDDERZJNPC-UHFFFAOYSA-N 0 3 198.197 1.928 10 5 ADBEHN CC(C)(N)c1ccc(F)cc1[N+](=O)[O-] 238153202 344794049 /nfs/dbraw/zinc/79/40/49/344794049.db2.gz UUTAFQCSWQXBOG-UHFFFAOYSA-N 0 3 198.197 1.928 10 5 ADBEHN COc1c(CN)cccc1[N+](=O)[O-] 238382688 344804290 /nfs/dbraw/zinc/80/42/90/344804290.db2.gz NMRHHIRYVNKGOF-UHFFFAOYSA-N 0 3 182.179 1.062 10 5 ADBEHN Cc1ccc(C2(N)CC2)c([N+](=O)[O-])c1 238474976 344808409 /nfs/dbraw/zinc/80/84/09/344808409.db2.gz IHJOTYIZGOVPNT-UHFFFAOYSA-N 0 3 192.218 1.851 10 5 ADBEHN Cc1ccc([N+](=O)[O-])c(C)c1CN 238504748 344809782 /nfs/dbraw/zinc/80/97/82/344809782.db2.gz DLZDZTKJSKEZFV-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN NC1(c2cc(F)ccc2[N+](=O)[O-])CC1 238562285 344812790 /nfs/dbraw/zinc/81/27/90/344812790.db2.gz KIHSHBLOKPLORJ-UHFFFAOYSA-N 0 3 196.181 1.682 10 5 ADBEHN NC1(c2ccc(F)cc2[N+](=O)[O-])CC1 238566034 344813279 /nfs/dbraw/zinc/81/32/79/344813279.db2.gz NNUMINZNKYRSCN-UHFFFAOYSA-N 0 3 196.181 1.682 10 5 ADBEHN C[C@@H]1CCCN([C@H](C)C[N+](=O)[O-])C1 306147934 345035982 /nfs/dbraw/zinc/03/59/82/345035982.db2.gz AIJPKPZCTCZFKC-RKDXNWHRSA-N 0 3 186.255 1.384 10 5 ADBEHN C[C@H]1CCCN([C@@H](C)C[N+](=O)[O-])C1 306147932 345035990 /nfs/dbraw/zinc/03/59/90/345035990.db2.gz AIJPKPZCTCZFKC-IUCAKERBSA-N 0 3 186.255 1.384 10 5 ADBEHN C[C@H]1CCCN([C@H](C)C[N+](=O)[O-])C1 306147931 345036000 /nfs/dbraw/zinc/03/60/00/345036000.db2.gz AIJPKPZCTCZFKC-DTWKUNHWSA-N 0 3 186.255 1.384 10 5 ADBEHN C[C@@H](C[N+](=O)[O-])N1CCC[C@@H](C)C1 306147929 345036418 /nfs/dbraw/zinc/03/64/18/345036418.db2.gz AIJPKPZCTCZFKC-BDAKNGLRSA-N 0 3 186.255 1.384 10 5 ADBEHN NC1(c2c(F)cccc2[N+](=O)[O-])CC1 306159835 345050121 /nfs/dbraw/zinc/05/01/21/345050121.db2.gz FESOWOVOAWSRBO-UHFFFAOYSA-N 0 3 196.181 1.682 10 5 ADBEHN CC(C)(N)c1ccncc1[N+](=O)[O-] 306160467 345051028 /nfs/dbraw/zinc/05/10/28/345051028.db2.gz MLANAQVRYZXLMY-UHFFFAOYSA-N 0 3 181.195 1.184 10 5 ADBEHN Cc1cnc(C(C)(C)N)cc1[N+](=O)[O-] 306205779 345094947 /nfs/dbraw/zinc/09/49/47/345094947.db2.gz OXUMVIUSLKGXGP-UHFFFAOYSA-N 0 3 195.222 1.492 10 5 ADBEHN Cc1cc([N+](=O)[O-])cnc1C(C)(C)N 306220592 345113655 /nfs/dbraw/zinc/11/36/55/345113655.db2.gz HYCDMKARWNAZGB-UHFFFAOYSA-N 0 3 195.222 1.492 10 5 ADBEHN Cc1cc(C(C)(C)N)ncc1[N+](=O)[O-] 306232839 345126562 /nfs/dbraw/zinc/12/65/62/345126562.db2.gz CQZKCGILBVKXAS-UHFFFAOYSA-N 0 3 195.222 1.492 10 5 ADBEHN NC1(c2ncccc2[N+](=O)[O-])CCC1 306238893 345131581 /nfs/dbraw/zinc/13/15/81/345131581.db2.gz PTUPHNDTGYETFY-UHFFFAOYSA-N 0 3 193.206 1.328 10 5 ADBEHN CC[C@@](C)(N)c1cc([N+](=O)[O-])ccn1 306249843 345141335 /nfs/dbraw/zinc/14/13/35/345141335.db2.gz RGRBFSHUOPBVJJ-SECBINFHSA-N 0 3 195.222 1.574 10 5 ADBEHN CC[C@](C)(N)c1cc([N+](=O)[O-])ccn1 306249844 345141563 /nfs/dbraw/zinc/14/15/63/345141563.db2.gz RGRBFSHUOPBVJJ-VIFPVBQESA-N 0 3 195.222 1.574 10 5 ADBEHN NC1(c2ccncc2[N+](=O)[O-])CCC1 306257053 345148111 /nfs/dbraw/zinc/14/81/11/345148111.db2.gz YNXIYTNQUKGTQQ-UHFFFAOYSA-N 0 3 193.206 1.328 10 5 ADBEHN Cc1ccc([N+](=O)[O-])c(C2(N)CC2)c1 306311711 345190870 /nfs/dbraw/zinc/19/08/70/345190870.db2.gz JZAAZROACFOZPW-UHFFFAOYSA-N 0 3 192.218 1.851 10 5 ADBEHN NCc1c(F)ccc(F)c1[N+](=O)[O-] 306515625 345386426 /nfs/dbraw/zinc/38/64/26/345386426.db2.gz DVRURQPNXHFCOP-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN NCc1ccc(F)c([N+](=O)[O-])c1F 306523840 345395996 /nfs/dbraw/zinc/39/59/96/345395996.db2.gz VKOGYPWTRZKNRN-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN Cc1cc([N+](=O)[O-])c(CN)cc1F 306561256 345437225 /nfs/dbraw/zinc/43/72/25/345437225.db2.gz SNMRLYVPLUPUKC-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)c([N+](=O)[O-])cc1C 306613978 345487564 /nfs/dbraw/zinc/48/75/64/345487564.db2.gz ABHKLUKBFDAFDB-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN Cc1cc(F)cc([N+](=O)[O-])c1CN 306637671 345506128 /nfs/dbraw/zinc/50/61/28/345506128.db2.gz FTZCDQBBTAPNMJ-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(C)c(CN)c([N+](=O)[O-])c1 306717357 345569522 /nfs/dbraw/zinc/56/95/22/345569522.db2.gz HOGXSLWOYNJGEZ-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN Cc1cc(C)c([N+](=O)[O-])c(CN)c1 306785749 345613335 /nfs/dbraw/zinc/61/33/35/345613335.db2.gz OJRGZOKSAMCPRH-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN Cc1ccc(CN)c([N+](=O)[O-])c1C 306788934 345615527 /nfs/dbraw/zinc/61/55/27/345615527.db2.gz SHHSZRUQHILWTA-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN Cc1ccc(CN)c(F)c1[N+](=O)[O-] 306878450 345674926 /nfs/dbraw/zinc/67/49/26/345674926.db2.gz FJZZGGAENRQQJC-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN NCc1ccc(F)c(F)c1[N+](=O)[O-] 306901279 345691570 /nfs/dbraw/zinc/69/15/70/345691570.db2.gz NOWVFCJFYNCZCB-UHFFFAOYSA-N 0 3 188.133 1.332 10 5 ADBEHN Cc1ccc([N+](=O)[O-])c(F)c1CN 306906501 345694369 /nfs/dbraw/zinc/69/43/69/345694369.db2.gz ZLVRHWCACYYAPS-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1c(CN)ccc([N+](=O)[O-])c1F 306916241 345696936 /nfs/dbraw/zinc/69/69/36/345696936.db2.gz WWNSKFXRKVXZLD-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN NC1(c2ccsc2[N+](=O)[O-])CC1 306995896 345741168 /nfs/dbraw/zinc/74/11/68/345741168.db2.gz RHKLAUVTLHKNHQ-UHFFFAOYSA-N 0 3 184.220 1.604 10 5 ADBEHN Cc1ccc(F)c(CN)c1[N+](=O)[O-] 307029704 345765565 /nfs/dbraw/zinc/76/55/65/345765565.db2.gz OPPNYEHJTROXNG-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc([N+](=O)[O-])cc(F)c1CN 307035391 345768729 /nfs/dbraw/zinc/76/87/29/345768729.db2.gz WWQAZQTZANONMY-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)c([N+](=O)[O-])cc1F 307062288 345787193 /nfs/dbraw/zinc/78/71/93/345787193.db2.gz NKUVRJVDIUYYGS-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1c(CN)ccc(F)c1[N+](=O)[O-] 307062833 345787624 /nfs/dbraw/zinc/78/76/24/345787624.db2.gz ORHPAQDDPUDZEF-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN NC1(c2ccsc2[N+](=O)[O-])CCC1 307082594 345800227 /nfs/dbraw/zinc/80/02/27/345800227.db2.gz URVNZZCEEBXYQX-UHFFFAOYSA-N 0 3 198.247 1.994 10 5 ADBEHN CC(C)(N)c1ccc([N+](=O)[O-])cn1 307089103 345803683 /nfs/dbraw/zinc/80/36/83/345803683.db2.gz NZLGBVOYNHSJMO-UHFFFAOYSA-N 0 3 181.195 1.184 10 5 ADBEHN Cc1cccc([N+](=O)[O-])c1C1(N)CC1 307110457 345815831 /nfs/dbraw/zinc/81/58/31/345815831.db2.gz NQBUXHSHRPHOIR-UHFFFAOYSA-N 0 3 192.218 1.851 10 5 ADBEHN Cc1c([N+](=O)[O-])ccc(F)c1CN 307112098 345816122 /nfs/dbraw/zinc/81/61/22/345816122.db2.gz PHENXPFGYGUECD-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)cc([N+](=O)[O-])c1F 307112508 345817072 /nfs/dbraw/zinc/81/70/72/345817072.db2.gz QCBHJFTWSMNIFH-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN CC(C)(N)c1cc([N+](=O)[O-])ccn1 307120561 345820704 /nfs/dbraw/zinc/82/07/04/345820704.db2.gz HWJLLTFCAHVQOZ-UHFFFAOYSA-N 0 3 181.195 1.184 10 5 ADBEHN Cc1cc(F)c(CN)cc1[N+](=O)[O-] 307120638 345820928 /nfs/dbraw/zinc/82/09/28/345820928.db2.gz JAAZMSFYMOSFHC-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1ccc(C)c([N+](=O)[O-])c1CN 307128909 345826668 /nfs/dbraw/zinc/82/66/68/345826668.db2.gz POCWUTVLTLDCGL-UHFFFAOYSA-N 0 3 180.207 1.670 10 5 ADBEHN Cc1c([N+](=O)[O-])ccc(CN)c1F 307184227 345873052 /nfs/dbraw/zinc/87/30/52/345873052.db2.gz DYGWFMMLCAOQLY-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)cc(F)c1[N+](=O)[O-] 307189075 345876238 /nfs/dbraw/zinc/87/62/38/345876238.db2.gz SSRGCQPGQGIPFN-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(F)c(CN)c([N+](=O)[O-])c1 307191269 345877232 /nfs/dbraw/zinc/87/72/32/345877232.db2.gz ZGAZJQBLHXOUAV-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)c(F)c([N+](=O)[O-])c1 307303555 345957354 /nfs/dbraw/zinc/95/73/54/345957354.db2.gz PMSWMTIDKOWYGR-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(F)c([N+](=O)[O-])c(CN)c1 307307885 345960426 /nfs/dbraw/zinc/96/04/26/345960426.db2.gz WBHORNKGQRJMRA-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1c(F)cc([N+](=O)[O-])cc1CN 307307841 345960466 /nfs/dbraw/zinc/96/04/66/345960466.db2.gz NJPXZALGVUXVHC-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(CN)c(F)cc1[N+](=O)[O-] 307315028 345965527 /nfs/dbraw/zinc/96/55/27/345965527.db2.gz WQBAGKQCXQBSAW-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc([N+](=O)[O-])cc(CN)c1F 307348885 345986265 /nfs/dbraw/zinc/98/62/65/345986265.db2.gz DSDJQIYYQVMAOT-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1ccc(CN)c([N+](=O)[O-])c1F 307434769 346038714 /nfs/dbraw/zinc/03/87/14/346038714.db2.gz PFEIDUVEMDKYGQ-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(C2(N)CC2)ncc1[N+](=O)[O-] 307546533 346104378 /nfs/dbraw/zinc/10/43/78/346104378.db2.gz ZRWHPZNANOGTSR-UHFFFAOYSA-N 0 3 193.206 1.246 10 5 ADBEHN CC(C)(N)c1ccsc1[N+](=O)[O-] 307605436 346142328 /nfs/dbraw/zinc/14/23/28/346142328.db2.gz YMSKFHGYVBFWCB-UHFFFAOYSA-N 0 3 186.236 1.850 10 5 ADBEHN Cc1c(F)ccc(CN)c1[N+](=O)[O-] 307642858 346164302 /nfs/dbraw/zinc/16/43/02/346164302.db2.gz NHXYYNHJLPALGU-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1c(F)ccc([N+](=O)[O-])c1CN 307665743 346172175 /nfs/dbraw/zinc/17/21/75/346172175.db2.gz BSXQNPGNDIQAGA-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN Cc1cc(F)cc(CN)c1[N+](=O)[O-] 307671864 346175572 /nfs/dbraw/zinc/17/55/72/346175572.db2.gz VFJMHGLBLGENCH-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN O=[N+]([O-])c1sccc1NC1CNC1 307723237 346203671 /nfs/dbraw/zinc/20/36/71/346203671.db2.gz UNPRCJRUYILMPM-UHFFFAOYSA-N 0 3 199.235 1.040 10 5 ADBEHN Cc1cc(F)c([N+](=O)[O-])cc1CN 307753408 346222354 /nfs/dbraw/zinc/22/23/54/346222354.db2.gz VQYCXDQGRPVKKN-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN O=[N+]([O-])c1ccccc1[C@H]1CCN1 44257423 351537647 /nfs/dbraw/zinc/53/76/47/351537647.db2.gz SXDHZDWQVSISGO-MRVPVSSYSA-N 0 3 178.191 1.629 10 5 ADBEHN O=[N+]([O-])c1ccccc1[C@@H]1CCN1 44257419 351537835 /nfs/dbraw/zinc/53/78/35/351537835.db2.gz SXDHZDWQVSISGO-QMMMGPOBSA-N 0 3 178.191 1.629 10 5 ADBEHN CC(C)(N)c1ncccc1[N+](=O)[O-] 259989275 351882537 /nfs/dbraw/zinc/88/25/37/351882537.db2.gz JFJBGKHITXENDW-UHFFFAOYSA-N 0 3 181.195 1.184 10 5 ADBEHN C[C@H](N)c1ccncc1[N+](=O)[O-] 299890297 351893360 /nfs/dbraw/zinc/89/33/60/351893360.db2.gz XIWJOYFSQPVCHT-YFKPBYRVSA-N 0 3 167.168 1.010 10 5 ADBEHN Cc1ccc([N+](=O)[O-])c(CN)c1F 307649758 352029513 /nfs/dbraw/zinc/02/95/13/352029513.db2.gz ITMWPGOJXWZCCP-UHFFFAOYSA-N 0 3 184.170 1.501 10 5 ADBEHN N[C@H](CCF)c1ccccc1[N+](=O)[O-] 575439195 352204143 /nfs/dbraw/zinc/20/41/43/352204143.db2.gz XTFLFAJRKKMLFZ-MRVPVSSYSA-N 0 3 198.197 1.954 10 5 ADBEHN N[C@@H](CCF)c1ccccc1[N+](=O)[O-] 575439897 352204154 /nfs/dbraw/zinc/20/41/54/352204154.db2.gz XTFLFAJRKKMLFZ-QMMMGPOBSA-N 0 3 198.197 1.954 10 5 ADBEHN CCc1cc(C)c(CN)cc1[N+](=O)[O-] 575725943 352903494 /nfs/dbraw/zinc/90/34/94/352903494.db2.gz JCFPHPSZONDEQT-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(C)c(CN)c([N+](=O)[O-])c1 575725129 352903559 /nfs/dbraw/zinc/90/35/59/352903559.db2.gz AMAXABFRNCUIEQ-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(CN)c([N+](=O)[O-])cc1C 575725473 352903660 /nfs/dbraw/zinc/90/36/60/352903660.db2.gz GAMKRHUXFJDXBJ-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(C)c([N+](=O)[O-])cc1CN 575725347 352903748 /nfs/dbraw/zinc/90/37/48/352903748.db2.gz CSWXCZXGEUWIMS-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc([N+](=O)[O-])c(CN)cc1C 575725809 352903769 /nfs/dbraw/zinc/90/37/69/352903769.db2.gz HDRFFLQFIXVTAI-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1c(C)cc([N+](=O)[O-])cc1CN 575726311 352904438 /nfs/dbraw/zinc/90/44/38/352904438.db2.gz OMTPUTBVILZNHE-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc([N+](=O)[O-])cc(CN)c1C 575726409 352904360 /nfs/dbraw/zinc/90/43/60/352904360.db2.gz PQLQPSGMCZLPTG-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(C)c([N+](=O)[O-])c(CN)c1 575726257 352904376 /nfs/dbraw/zinc/90/43/76/352904376.db2.gz OBGWIVHRGABTBJ-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1c(CN)cc(C)cc1[N+](=O)[O-] 575726405 352904390 /nfs/dbraw/zinc/90/43/90/352904390.db2.gz PPYHDXUTPYPXFH-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1c([N+](=O)[O-])ccc(C)c1CN 575726695 352904398 /nfs/dbraw/zinc/90/43/98/352904398.db2.gz RXOWUGKLXRHXTI-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(C)cc(CN)c1[N+](=O)[O-] 575726347 352904422 /nfs/dbraw/zinc/90/44/22/352904422.db2.gz OXDHASPWKBDVIC-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(CN)c(C)c([N+](=O)[O-])c1 575726987 352904441 /nfs/dbraw/zinc/90/44/41/352904441.db2.gz VSORYTWBZKEBIQ-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCc1cc(C)cc([N+](=O)[O-])c1CN 575726832 352904590 /nfs/dbraw/zinc/90/45/90/352904590.db2.gz UGKFHKFSMQZYJD-UHFFFAOYSA-N 0 3 194.234 1.924 10 5 ADBEHN CCOc1cc([N+](=O)[O-])ccc1CN 104462252 409453678 /nfs/dbraw/zinc/45/36/78/409453678.db2.gz WQXQPRQTPKIAKZ-UHFFFAOYSA-N 0 3 196.206 1.452 10 5 ADBEHN CC([C@@H]1CCCOC1)[N+](=O)[O-] 258584084 573200044 /nfs/dbraw/zinc/20/00/44/573200044.db2.gz SQUDWDTYCIFWNL-RNFRBKRXSA-N 0 3 159.185 1.078 10 5 ADBEHN CN[C@H](C)c1cc(C)c([N+](=O)[O-])cn1 238329940 573273727 /nfs/dbraw/zinc/27/37/27/573273727.db2.gz YUTMGOJATJCVBT-SSDOTTSWSA-N 0 3 195.222 1.579 10 5 ADBEHN CN[C@@H](C)c1ncc([N+](=O)[O-])cc1C 238336645 573295935 /nfs/dbraw/zinc/29/59/35/573295935.db2.gz FXVRHXSAGPUSCU-ZETCQYMHSA-N 0 3 195.222 1.579 10 5 ADBEHN C[C@]1(F)CCCC1[N+](=O)[O-] 39088308 573370410 /nfs/dbraw/zinc/37/04/10/573370410.db2.gz YVYHUIUPIMFZEH-RITPCOANSA-N 0 3 147.149 1.544 10 5 ADBEHN O=[N+]([O-])C1CCCC[C@H]1F 39088301 573370519 /nfs/dbraw/zinc/37/05/19/573370519.db2.gz UTHRTOMJXHRMMT-PHDIDXHHSA-N 0 3 147.149 1.544 10 5 ADBEHN CC(C[C@@H]1CCCO1)[N+](=O)[O-] 258646952 573406408 /nfs/dbraw/zinc/40/64/08/573406408.db2.gz ZGTRXOKRRVQZDU-BQBZGAKWSA-N 0 3 159.185 1.221 10 5 ADBEHN CC(C)[C@H]1OCCCC1[N+](=O)[O-] 39104634 573475574 /nfs/dbraw/zinc/47/55/74/573475574.db2.gz FELOWKSOCBFVBF-JGVFFNPUSA-N 0 3 173.212 1.467 10 5 ADBEHN C[C@H](N)c1cccc(F)c1[N+](=O)[O-] 238431171 573536990 /nfs/dbraw/zinc/53/69/90/573536990.db2.gz ATMOHGQXVZCAGR-YFKPBYRVSA-N 0 3 184.170 1.754 10 5 ADBEHN C[C@H]1NCCc2ccc([N+](=O)[O-])cc21 75823676 573697799 /nfs/dbraw/zinc/69/77/99/573697799.db2.gz OVLATSRXFDXXCU-SSDOTTSWSA-N 0 3 192.218 1.802 10 5 ADBEHN C[C@@H]1NCCc2ccc([N+](=O)[O-])cc21 75823677 573698787 /nfs/dbraw/zinc/69/87/87/573698787.db2.gz OVLATSRXFDXXCU-ZETCQYMHSA-N 0 3 192.218 1.802 10 5 ADBEHN Cc1ccc2c(c1[N+](=O)[O-])[C@H](N)CC2 238492883 573711892 /nfs/dbraw/zinc/71/18/92/573711892.db2.gz XTFYBDVQFRNKRW-MRVPVSSYSA-N 0 3 192.218 1.849 10 5 ADBEHN N[C@@H]1CC(=O)c2c1cccc2[N+](=O)[O-] 238562149 573890356 /nfs/dbraw/zinc/89/03/56/573890356.db2.gz YIHJIXDAZJHLRS-ZCFIWIBFSA-N 0 3 192.174 1.181 10 5 ADBEHN CC[C@@H](N)c1cccc([N+](=O)[O-])c1N 104480199 574001133 /nfs/dbraw/zinc/00/11/33/574001133.db2.gz IEEYADUSQCMHOJ-SSDOTTSWSA-N 0 3 195.222 1.587 10 5 ADBEHN CC[C@H](N)c1ccc([N+](=O)[O-])c(C)n1 104482971 574001604 /nfs/dbraw/zinc/00/16/04/574001604.db2.gz KMKCMPYIMTVZNQ-ZETCQYMHSA-N 0 3 195.222 1.708 10 5 ADBEHN C[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]1N 757175722 629722313 /nfs/dbraw/zinc/72/23/13/629722313.db2.gz IXUJRGYBGJSNFC-CDUCUWFYSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@@H]1Oc2c(cccc2[N+](=O)[O-])[C@H]1N 757175728 629722331 /nfs/dbraw/zinc/72/23/31/629722331.db2.gz JKTUVEIAPYXKDD-XNCJUZBTSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]1N 757175721 629723383 /nfs/dbraw/zinc/72/33/83/629723383.db2.gz IXUJRGYBGJSNFC-ANLVUFKYSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@@H]1Oc2c(cccc2[N+](=O)[O-])[C@@H]1N 757175730 629724200 /nfs/dbraw/zinc/72/42/00/629724200.db2.gz JKTUVEIAPYXKDD-YLWLKBPMSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@H]1Oc2c(cccc2[N+](=O)[O-])[C@H]1N 757175729 629724552 /nfs/dbraw/zinc/72/45/52/629724552.db2.gz JKTUVEIAPYXKDD-XRGYYRRGSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]1N 757175723 629724609 /nfs/dbraw/zinc/72/46/09/629724609.db2.gz IXUJRGYBGJSNFC-MLUIRONXSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]1N 757175724 629724878 /nfs/dbraw/zinc/72/48/78/629724878.db2.gz IXUJRGYBGJSNFC-SSDLBLMSSA-N 0 3 194.190 1.376 10 5 ADBEHN C[C@H]1Oc2c(cccc2[N+](=O)[O-])[C@@H]1N 757175727 629725693 /nfs/dbraw/zinc/72/56/93/629725693.db2.gz JKTUVEIAPYXKDD-SVGQVSJJSA-N 0 3 194.190 1.376 10 5 ADBEHN C/C=C(/C)C(=O)OCC(C)[N+](=O)[O-] 308291969 629855654 /nfs/dbraw/zinc/85/56/54/629855654.db2.gz HPWYHDXBNVFGLJ-FXXDRWHHSA-N 0 3 187.195 1.161 10 5 ADBEHN CC(C)CCN(C)CC[N+](=O)[O-] 929292665 631088730 /nfs/dbraw/zinc/08/87/30/631088730.db2.gz GTSQTOSWFIYJQH-UHFFFAOYSA-N 0 3 174.244 1.241 10 5 ADBEHN CCC[C@@H](C)N(C)CC[N+](=O)[O-] 929251957 631088048 /nfs/dbraw/zinc/08/80/48/631088048.db2.gz HXPDWBIFBGTZSZ-MRVPVSSYSA-N 0 3 174.244 1.384 10 5 ADBEHN CCC1CCN(CC[N+](=O)[O-])CC1 929296926 631089132 /nfs/dbraw/zinc/08/91/32/631089132.db2.gz FVNUNCDULXGNDY-UHFFFAOYSA-N 0 3 186.255 1.385 10 5 ADBEHN CCC[C@H](C)N(C)CC[N+](=O)[O-] 929251958 631090139 /nfs/dbraw/zinc/09/01/39/631090139.db2.gz HXPDWBIFBGTZSZ-QMMMGPOBSA-N 0 3 174.244 1.384 10 5 ADBEHN O=[N+]([O-])CCN1CCC2(CCCC2)C1 929747610 631099665 /nfs/dbraw/zinc/09/96/65/631099665.db2.gz FDCDNUXBZPONAC-UHFFFAOYSA-N 0 3 198.266 1.529 10 5 ADBEHN CC[C@@]1(C)CCN(CC[N+](=O)[O-])C1 929827213 631103307 /nfs/dbraw/zinc/10/33/07/631103307.db2.gz AEYFNRBIXAFQKI-VIFPVBQESA-N 0 3 186.255 1.385 10 5 ADBEHN CC[C@]1(C)CCN(CC[N+](=O)[O-])C1 929827212 631103840 /nfs/dbraw/zinc/10/38/40/631103840.db2.gz AEYFNRBIXAFQKI-SECBINFHSA-N 0 3 186.255 1.385 10 5 ADBEHN O=[N+]([O-])CCN1CCC12CCCC2 930846018 631116433 /nfs/dbraw/zinc/11/64/33/631116433.db2.gz SJYFBHQBLJPUIB-UHFFFAOYSA-N 0 3 184.239 1.282 10 5 ADBEHN C[C@]12CCCC[C@H]1CN2CC[N+](=O)[O-] 931332863 631122514 /nfs/dbraw/zinc/12/25/14/631122514.db2.gz SODILERQBYPQTR-UWVGGRQHSA-N 0 3 198.266 1.528 10 5 ADBEHN