smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-] 19319345 582703317 /nfs/dbraw/zinc/70/33/17/582703317.db2.gz VNEVTBQGNLOSNA-UHFFFAOYSA-N 0 0 192.127 -0.181 50 5 ABBARN COc1n[n+]([O-])c(C)cc1[N+](=O)[O-] 1692105 583470225 /nfs/dbraw/zinc/47/02/25/583470225.db2.gz QSZDOGLESFAOQS-UHFFFAOYSA-N 0 0 185.139 -0.060 50 5 ABBARN O=[N+]([O-])c1n[nH]c(N2CCOCC2)n1 536953854 325669722 /nfs/dbraw/zinc/66/97/22/325669722.db2.gz QTBQKIONJHPQOG-UHFFFAOYSA-N 0 0 199.170 -0.451 50 5 ABBARN C[N+](C)(C)NCCC(=O)[O-] 3864 342923579 /nfs/dbraw/zinc/92/35/79/342923579.db2.gz PVBQYTCFVWZSJK-UHFFFAOYSA-O 0 0 147.198 -0.328 50 5 in-man ABBARN C[N+](C)(C)C[C@@H](O)CC(=O)[O-] 154729 342928927 /nfs/dbraw/zinc/92/89/27/342928927.db2.gz PHIQHXFUZVPYII-LURJTMIESA-O 0 0 162.209 -0.472 50 5 endogenous,world ABBARN Cc1c([N+](=O)[O-])no[n+]1[O-] 3894821 342986109 /nfs/dbraw/zinc/98/61/09/342986109.db2.gz RGZZPXRWOUTAPT-UHFFFAOYSA-N 0 0 145.074 -0.475 50 5 ABBARN Cc1n[nH]c(C(N)=O)c1[N+](=O)[O-] 4353303 342991014 /nfs/dbraw/zinc/99/10/14/342991014.db2.gz MWTOSFMGNUDEHY-UHFFFAOYSA-N 0 0 170.128 -0.275 50 5 in-vitro ABBARN O=[N+]([O-])C(CO)(CO)C(F)(F)F 34222562 343113566 /nfs/dbraw/zinc/11/35/66/343113566.db2.gz RJUTXXKCEAXDDF-UHFFFAOYSA-N 0 0 189.089 -0.451 50 5 ABBARN CCn1ncc([N+](=O)[O-])c1C(N)=O 85432370 343644177 /nfs/dbraw/zinc/64/41/77/343644177.db2.gz STXYOZCYYJSELT-UHFFFAOYSA-N 0 0 184.155 -0.090 50 5 ABBARN CC(=O)Cn1cc([N+](=O)[O-])nn1 1228554 166249129 /nfs/dbraw/zinc/24/91/29/166249129.db2.gz ALOPAILOUCVCQT-UHFFFAOYSA-N 0 0 170.128 -0.225 50 5 ABBARN CC(=O)Cn1cnc([N+](=O)[O-])n1 1235128 166249867 /nfs/dbraw/zinc/24/98/67/166249867.db2.gz LSBLHAUYFVFQSJ-UHFFFAOYSA-N 0 0 170.128 -0.225 50 5 in-vitro ABBARN CC(=O)Cn1nnc([N+](=O)[O-])n1 1084291 166251357 /nfs/dbraw/zinc/25/13/57/166251357.db2.gz RNOFFEQSFLGZHK-UHFFFAOYSA-N 0 0 171.116 -0.830 50 5 investigational ABBARN CC(=O)Cn1nc([N+](=O)[O-])nc1N 4689179 166252388 /nfs/dbraw/zinc/25/23/88/166252388.db2.gz MJOGRARFWPPJND-UHFFFAOYSA-N 0 0 185.143 -0.643 50 5 ABBARN CC(=O)n1nc(N)c([N+](=O)[O-])c1N 4170698 166337685 /nfs/dbraw/zinc/33/76/85/166337685.db2.gz DKXWQNGGAKKGTF-UHFFFAOYSA-N 0 0 185.143 -0.384 50 5 ABBARN CC(C)C(CO)(CO)[N+](=O)[O-] 2173693 166428783 /nfs/dbraw/zinc/42/87/83/166428783.db2.gz UREFUUVULNQGAM-UHFFFAOYSA-N 0 0 163.173 -0.358 50 5 ABBARN CCC(CO)(CO)[N+](=O)[O-] 1577130 166800003 /nfs/dbraw/zinc/80/00/03/166800003.db2.gz YADISKICBOYXFS-UHFFFAOYSA-N 0 0 149.146 -0.604 50 5 ABBARN CCCC(CO)(CO)[N+](=O)[O-] 2173692 166837740 /nfs/dbraw/zinc/83/77/40/166837740.db2.gz OMILNLGCVJMNIV-UHFFFAOYSA-N 0 0 163.173 -0.213 50 5 ABBARN CCn1cc([N+](=O)[O-])c(C(N)=O)n1 38538257 167802247 /nfs/dbraw/zinc/80/22/47/167802247.db2.gz RIWSEYIPUTZQBS-UHFFFAOYSA-N 0 0 184.155 -0.090 50 5 in-vitro ABBARN CN(C)C(=O)Cn1cc([N+](=O)[O-])cn1 70225663 167825057 /nfs/dbraw/zinc/82/50/57/167825057.db2.gz HWXGENPDNUUZHF-UHFFFAOYSA-N 0 0 198.182 -0.121 50 5 ABBARN CN1CN(C)CC(C)([N+](=O)[O-])C1 19327458 167938043 /nfs/dbraw/zinc/93/80/43/167938043.db2.gz SRYYFZFLKSVXBT-UHFFFAOYSA-N 0 0 173.216 -0.144 50 5 ABBARN CNC(=O)c1nn(C)cc1[N+](=O)[O-] 1067655 167977323 /nfs/dbraw/zinc/97/73/23/167977323.db2.gz WNOFEMVQVBZAOZ-UHFFFAOYSA-N 0 0 184.155 -0.312 50 5 ABBARN COC(=O)Cn1cnc([N+](=O)[O-])c1 15950457 168098258 /nfs/dbraw/zinc/09/82/58/168098258.db2.gz LCKCAKPRNOIOBA-UHFFFAOYSA-N 0 0 185.139 -0.036 50 5 ABBARN COC(=O)Cn1cnc([N+](=O)[O-])n1 1085585 168098779 /nfs/dbraw/zinc/09/87/79/168098779.db2.gz XBISXCYXLGZZFH-UHFFFAOYSA-N 0 0 186.127 -0.641 50 5 in-vitro ABBARN COC(=O)Cn1ccc([N+](=O)[O-])n1 12395849 168099060 /nfs/dbraw/zinc/09/90/60/168099060.db2.gz LASFSLMTFIFXAE-UHFFFAOYSA-N 0 0 185.139 -0.036 50 5 ABBARN COC(=O)Cn1ccnc1[N+](=O)[O-] 1081191 168099209 /nfs/dbraw/zinc/09/92/09/168099209.db2.gz KXEHVMQCOHOQHB-UHFFFAOYSA-N 0 0 185.139 -0.036 50 5 ABBARN COC(=O)Cn1cc([N+](=O)[O-])cn1 2565199 168099463 /nfs/dbraw/zinc/09/94/63/168099463.db2.gz GEADOFDFVOSIOA-UHFFFAOYSA-N 0 0 185.139 -0.036 50 5 in-vitro ABBARN COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 32627893 168112148 /nfs/dbraw/zinc/11/21/48/168112148.db2.gz IUWIUHGJPLTNRP-QWWZWVQMSA-N 0 0 145.114 -0.175 50 5 ABBARN COC(=O)c1n[nH]nc1[N+](=O)[O-] 1075965 168138188 /nfs/dbraw/zinc/13/81/88/168138188.db2.gz VZOGVAWHFFOYNM-UHFFFAOYSA-N 0 0 172.100 -0.501 50 5 ABBARN COc1ncc([N+](=O)[O-])c(N)n1 5174369 168285706 /nfs/dbraw/zinc/28/57/06/168285706.db2.gz NTYPCKIDOSPATQ-UHFFFAOYSA-N 0 0 170.128 -0.024 50 5 ABBARN COc1nc[nH]c(=O)c1[N+](=O)[O-] 25492779 168286702 /nfs/dbraw/zinc/28/67/02/168286702.db2.gz QETRKUULLHQXBK-UHFFFAOYSA-N 0 0 171.112 -0.313 50 5 ABBARN COc1ncnc(N)c1[N+](=O)[O-] 4032006 168287555 /nfs/dbraw/zinc/28/75/55/168287555.db2.gz WOWLLOQOVOHVSH-UHFFFAOYSA-N 0 0 170.128 -0.024 50 5 ABBARN COc1nn(CCO)cc1[N+](=O)[O-] 12357745 168290639 /nfs/dbraw/zinc/29/06/39/168290639.db2.gz GUZXGCLQOGQIPB-UHFFFAOYSA-N 0 0 187.155 -0.208 50 5 ABBARN CS(=O)(=O)n1cc([N+](=O)[O-])cn1 2537668 168295434 /nfs/dbraw/zinc/29/54/34/168295434.db2.gz BNDSRYNOSNWHTH-UHFFFAOYSA-N 0 0 191.168 -0.401 50 5 in-vitro ABBARN C[C@@H](CO)[N+](=O)[O-] 1733873 168353385 /nfs/dbraw/zinc/35/33/85/168353385.db2.gz PCNWBUOSTLGPMI-VKHMYHEASA-N 0 0 105.093 -0.356 50 5 in-vitro ABBARN C[C@@H](O)Cn1cnc([N+](=O)[O-])n1 4727762 168396887 /nfs/dbraw/zinc/39/68/87/168396887.db2.gz XODOKJWNDVFKPH-SCSAIBSYSA-N 0 0 172.144 -0.433 50 5 ABBARN C[C@@H](O)C[N+](=O)[O-] 1758995 168397809 /nfs/dbraw/zinc/39/78/09/168397809.db2.gz PFNCKQIYLAVYJF-GSVOUGTGSA-N 0 0 105.093 -0.356 50 5 in-vitro ABBARN C[C@@H](O)Cn1nc([N+](=O)[O-])nc1N 4623492 168398029 /nfs/dbraw/zinc/39/80/29/168398029.db2.gz VFDFGKWTXPZWKM-GSVOUGTGSA-N 0 0 187.159 -0.851 50 5 ABBARN C[C@H](CO)[N+](=O)[O-] 2042259 168536508 /nfs/dbraw/zinc/53/65/08/168536508.db2.gz PCNWBUOSTLGPMI-GSVOUGTGSA-N 0 0 105.093 -0.356 50 5 in-vitro ABBARN C[N+](C)(C)C[C@H](O)CC(=O)[O-] 3079340 168692476 /nfs/dbraw/zinc/69/24/76/168692476.db2.gz PHIQHXFUZVPYII-ZCFIWIBFSA-O 0 0 162.209 -0.472 50 5 endogenous,fda ABBARN Cc1nc([N+](=O)[O-])cn1CC(N)=O 1065520 168953804 /nfs/dbraw/zinc/95/38/04/168953804.db2.gz QVGYPSRFTKMRDD-UHFFFAOYSA-N 0 0 184.155 -0.415 50 5 ABBARN Cc1nn(C)c(NN)c1[N+](=O)[O-] 34633359 168984450 /nfs/dbraw/zinc/98/44/50/168984450.db2.gz CAORIXXJMUEMIO-UHFFFAOYSA-N 0 0 171.160 -0.078 50 5 ABBARN Cc1nn(CC(N)=O)cc1[N+](=O)[O-] 34925248 168985484 /nfs/dbraw/zinc/98/54/84/168985484.db2.gz DSWGEJRUFDSNCT-UHFFFAOYSA-N 0 0 184.155 -0.415 50 5 ABBARN Cn1c(CO)cnc1[N+](=O)[O-] 13207527 169032892 /nfs/dbraw/zinc/03/28/92/169032892.db2.gz WXSSUDRHAJTESR-UHFFFAOYSA-N 0 0 157.129 -0.179 50 5 in-vitro ABBARN Cn1c([N+](=O)[O-])cnc1CO 1082266 169034951 /nfs/dbraw/zinc/03/49/51/169034951.db2.gz JSAQDPJIVQMBAY-UHFFFAOYSA-N 0 0 157.129 -0.179 50 5 in-vitro ABBARN Cn1cc(C(N)=O)c([N+](=O)[O-])n1 146618663 169037211 /nfs/dbraw/zinc/03/72/11/169037211.db2.gz ZIDNELAAGGUUFP-UHFFFAOYSA-N 0 0 170.128 -0.573 50 5 ABBARN Cn1cc(CO)c([N+](=O)[O-])n1 39063145 169039757 /nfs/dbraw/zinc/03/97/57/169039757.db2.gz NHCXNPSBOVMFKR-UHFFFAOYSA-N 0 0 157.129 -0.179 50 5 in-vitro ABBARN Cn1cc(N)c([N+](=O)[O-])n1 4014784 169039840 /nfs/dbraw/zinc/03/98/40/169039840.db2.gz WSPATACRXQZVGG-UHFFFAOYSA-N 0 0 142.118 -0.090 50 5 ABBARN Cn1cc([N+](=O)[O-])c(N)n1 32187841 169043079 /nfs/dbraw/zinc/04/30/79/169043079.db2.gz ATPXGQVBSCIPET-UHFFFAOYSA-N 0 0 142.118 -0.090 50 5 ABBARN Cn1cc([N+](=O)[O-])c(C(N)=O)n1 1066527 169043638 /nfs/dbraw/zinc/04/36/38/169043638.db2.gz YVMXSLMGSDQURV-UHFFFAOYSA-N 0 0 170.128 -0.573 50 5 in-vitro ABBARN Cn1cnc(NCCO)c1[N+](=O)[O-] 5322943 169055184 /nfs/dbraw/zinc/05/51/84/169055184.db2.gz VQCIKXUUUJFSOB-UHFFFAOYSA-N 0 0 186.171 -0.268 50 5 ABBARN Cn1cnc([N+](=O)[O-])c1N 4587441 169055595 /nfs/dbraw/zinc/05/55/95/169055595.db2.gz GJVMTMXQJDQJSS-UHFFFAOYSA-N 0 0 142.118 -0.090 50 5 ABBARN Cn1cnc([N+](=O)[O-])n1 2755199 169056090 /nfs/dbraw/zinc/05/60/90/169056090.db2.gz DOEWLMFVRWMCGM-UHFFFAOYSA-N 0 0 128.091 -0.277 50 5 in-vitro ABBARN Cn1cnc([N+](=O)[O-])c1NCCO 4322632 169056758 /nfs/dbraw/zinc/05/67/58/169056758.db2.gz FUGSQQDWPLRWSQ-UHFFFAOYSA-N 0 0 186.171 -0.268 50 5 ABBARN Cn1nc(C(N)=O)cc1[N+](=O)[O-] 72209479 169062133 /nfs/dbraw/zinc/06/21/33/169062133.db2.gz HKNPTXQHZRXDAD-UHFFFAOYSA-N 0 0 170.128 -0.573 50 5 ABBARN Cn1nc([N+](=O)[O-])cc1CO 72209474 169063210 /nfs/dbraw/zinc/06/32/10/169063210.db2.gz OZBKYTILKPDFDU-UHFFFAOYSA-N 0 0 157.129 -0.179 50 5 ABBARN Cn1nc([N+](=O)[O-])nc1-n1ccnc1 1080157 169063335 /nfs/dbraw/zinc/06/33/35/169063335.db2.gz GETKJCVWQCHBRL-UHFFFAOYSA-N 0 0 194.154 -0.091 50 5 ABBARN Cn1nc([N+](=O)[O-])cc1C(N)=O 72209475 169063339 /nfs/dbraw/zinc/06/33/39/169063339.db2.gz KAXXUUUYVUKDKF-UHFFFAOYSA-N 0 0 170.128 -0.573 50 5 ABBARN Cn1nc([N+](=O)[O-])cc1N 104649413 169063912 /nfs/dbraw/zinc/06/39/12/169063912.db2.gz LUEQETBVSBNKFY-UHFFFAOYSA-N 0 0 142.118 -0.090 50 5 in-vitro ABBARN Cn1ncc([N+](=O)[O-])c1N 4728771 169065722 /nfs/dbraw/zinc/06/57/22/169065722.db2.gz YKUPMZUMSWRWPM-UHFFFAOYSA-N 0 0 142.118 -0.090 50 5 in-vitro ABBARN Cn1ncc([N+](=O)[O-])c1C(N)=O 2250380 169066290 /nfs/dbraw/zinc/06/62/90/169066290.db2.gz OZIJRCYSJKCNNZ-UHFFFAOYSA-N 0 0 170.128 -0.573 50 5 ABBARN Cn1ncnc1[N+](=O)[O-] 2760423 169068486 /nfs/dbraw/zinc/06/84/86/169068486.db2.gz CISUDTSLOVHDEZ-UHFFFAOYSA-N 0 0 128.091 -0.277 50 5 ABBARN Cn1nncc1[N+](=O)[O-] 95828758 169069504 /nfs/dbraw/zinc/06/95/04/169069504.db2.gz BWGRZGKYADPMCI-UHFFFAOYSA-N 0 0 128.091 -0.277 50 5 ABBARN NC(=O)CCn1ccc([N+](=O)[O-])n1 2732129 169149609 /nfs/dbraw/zinc/14/96/09/169149609.db2.gz SUGUWURFMIYVKJ-UHFFFAOYSA-N 0 0 184.155 -0.333 50 5 ABBARN NC(=O)CCC[N+](=O)[O-] 2018760 169150124 /nfs/dbraw/zinc/15/01/24/169150124.db2.gz CUSYXOQIPLRISK-UHFFFAOYSA-N 0 0 132.119 -0.471 50 5 ABBARN NC(=O)Cn1cnc([N+](=O)[O-])c1 1094007 169155179 /nfs/dbraw/zinc/15/51/79/169155179.db2.gz WGAIQWLGIACFPR-UHFFFAOYSA-N 0 0 170.128 -0.723 50 5 ABBARN NC(=O)Cn1cc([N+](=O)[O-])cn1 1103310 169155348 /nfs/dbraw/zinc/15/53/48/169155348.db2.gz MVTANXJTPWHBTC-UHFFFAOYSA-N 0 0 170.128 -0.723 50 5 ABBARN NC(=O)Cn1ccc([N+](=O)[O-])n1 32937838 169155452 /nfs/dbraw/zinc/15/54/52/169155452.db2.gz KXXJNFRHZOLKOE-UHFFFAOYSA-N 0 0 170.128 -0.723 50 5 in-vitro ABBARN NC(=O)Cn1cc([N+](=O)[O-])ccc1=O 12759549 169155546 /nfs/dbraw/zinc/15/55/46/169155546.db2.gz LMTQBEKCIGHCCD-UHFFFAOYSA-N 0 0 197.150 -0.758 50 5 ABBARN NC(=O)c1[nH][nH]c2c([N+](=O)[O-])nnc1-2 71928150 169163676 /nfs/dbraw/zinc/16/36/76/169163676.db2.gz YXZYICXETWOIKF-UHFFFAOYSA-N 0 0 196.126 -0.707 50 5 ABBARN NC(=O)c1c[nH]nc1[N+](=O)[O-] 34616957 169164381 /nfs/dbraw/zinc/16/43/81/169164381.db2.gz MCOJDENHMYYSQV-UHFFFAOYSA-N 0 0 156.101 -0.583 50 5 ABBARN NN=c1nc[nH]c(N)c1[N+](=O)[O-] 5674134 169239650 /nfs/dbraw/zinc/23/96/50/169239650.db2.gz YAFVTQSCWYHZFK-UHFFFAOYSA-N 0 0 170.132 -0.747 50 5 ABBARN Nc1c([N+](=O)[O-])ncn1CCO 4125317 169282346 /nfs/dbraw/zinc/28/23/46/169282346.db2.gz GNYVILNGCXVJGC-UHFFFAOYSA-N 0 0 172.144 -0.634 50 5 ABBARN Nc1c([N+](=O)[O-])cn[nH]c1=O 26506582 169282735 /nfs/dbraw/zinc/28/27/35/169282735.db2.gz ZLLZXWINJFUJIP-UHFFFAOYSA-N 0 0 156.101 -0.327 50 5 ABBARN Nc1c([N+](=O)[O-])nnc2ncnn12 4860291 169283197 /nfs/dbraw/zinc/28/31/97/169283197.db2.gz WGXPJGBTFVCERK-UHFFFAOYSA-N 0 0 181.115 -0.990 50 5 ABBARN Nc1cc(=O)[nH]cc1[N+](=O)[O-] 34079257 169283535 /nfs/dbraw/zinc/28/35/35/169283535.db2.gz ZPJIDQYWANWLCL-UHFFFAOYSA-N 0 0 155.113 -0.135 50 5 in-vitro ABBARN Nc1cc([N+](=O)[O-])n[nH]1 104597543 169287348 /nfs/dbraw/zinc/28/73/48/169287348.db2.gz MGIIQXTUOQUWTE-UHFFFAOYSA-N 0 0 128.091 -0.100 50 5 ABBARN Nc1cc[nH]c(=O)c1[N+](=O)[O-] 15021887 169290276 /nfs/dbraw/zinc/29/02/76/169290276.db2.gz RGLDNSAKBSIEHN-UHFFFAOYSA-N 0 0 155.113 -0.135 50 5 in-vitro ABBARN Nc1n[nH]c(N)c1[N+](=O)[O-] 4624940 169304022 /nfs/dbraw/zinc/30/40/22/169304022.db2.gz WOVRMGLBHQMAFH-UHFFFAOYSA-N 0 0 143.106 -0.518 50 5 ABBARN Nc1nc(N)c([N+](=O)[O-])c(N)n1 4852051 169305491 /nfs/dbraw/zinc/30/54/91/169305491.db2.gz IFMCROIMZMUGRF-UHFFFAOYSA-N 0 0 170.132 -0.869 50 5 ABBARN Nc1nc(NCCO)ncc1[N+](=O)[O-] 56908470 169305762 /nfs/dbraw/zinc/30/57/62/169305762.db2.gz GKQGPBRFBHTRGD-UHFFFAOYSA-N 0 0 199.170 -0.629 50 5 ABBARN Nc1nc(N)n2ncnc2c1[N+](=O)[O-] 4475776 169305816 /nfs/dbraw/zinc/30/58/16/169305816.db2.gz LQULWANMBVPWKR-UHFFFAOYSA-N 0 0 195.142 -0.803 50 5 ABBARN Nc1nc[nH]c(=O)c1[N+](=O)[O-] 8764094 169307767 /nfs/dbraw/zinc/30/77/67/169307767.db2.gz IQOLJQIRPDJLKC-UHFFFAOYSA-N 0 0 156.101 -0.740 50 5 in-vitro ABBARN Nc1nc2ncc([N+](=O)[O-])cn2n1 3894684 169307934 /nfs/dbraw/zinc/30/79/34/169307934.db2.gz OEPACHSODSKQIM-UHFFFAOYSA-N 0 0 180.127 -0.385 50 5 ABBARN Nc1ncc([N+](=O)[O-])c(N)n1 4531688 169308649 /nfs/dbraw/zinc/30/86/49/169308649.db2.gz UUWYIIVPLIJDMQ-UHFFFAOYSA-N 0 0 155.117 -0.451 50 5 in-vitro 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O=[N+]([O-])c1cn2c(n1)OC[C@@H](O)C2 12647622 169414850 /nfs/dbraw/zinc/41/48/50/169414850.db2.gz HMFPMGBWSFUHEN-BYPYZUCNSA-N 0 0 185.139 -0.455 50 5 ABBARN O=[N+]([O-])c1c[nH]nc1CO 26254176 169414977 /nfs/dbraw/zinc/41/49/77/169414977.db2.gz VIOZIAVBQKXPSE-UHFFFAOYSA-N 0 0 143.102 -0.190 50 5 ABBARN O=[N+]([O-])c1cn[nH]n1 3852475 169415113 /nfs/dbraw/zinc/41/51/13/169415113.db2.gz YXFWFUSVDJIVIV-UHFFFAOYSA-N 0 0 114.064 -0.287 50 5 ABBARN NC(=O)c1cc([N+](=O)[O-])n[nH]1 1083683 170997179 /nfs/dbraw/zinc/99/71/79/170997179.db2.gz ZYIOOQWZZPEWHL-UHFFFAOYSA-N 0 0 156.101 -0.583 50 5 ABBARN CC1(C)OCC(CO)([N+](=O)[O-])CO1 1720649 171002433 /nfs/dbraw/zinc/00/24/33/171002433.db2.gz QELOUXQKMTYFPK-UHFFFAOYSA-N 0 0 191.183 -0.223 50 5 ABBARN O=[N+]([O-])CCCO 2014241 171003678 /nfs/dbraw/zinc/00/36/78/171003678.db2.gz YISPKQZWSIMXMX-UHFFFAOYSA-N 0 0 105.093 -0.355 50 5 in-vitro ABBARN CC(=O)Nc1[nH]nc(N)c1[N+](=O)[O-] 4127543 171011418 /nfs/dbraw/zinc/01/14/18/171011418.db2.gz 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-0.111 50 5 in-vitro ABBARN O=[N+]([O-])C[C@H](O)C(F)F 34075453 171052377 /nfs/dbraw/zinc/05/23/77/171052377.db2.gz JQGMXHIVZNVQQF-REOHCLBHSA-N 0 0 141.073 -0.111 50 5 in-vitro ABBARN O=[N+]([O-])c1ncn(CCO)n1 37730043 171065870 /nfs/dbraw/zinc/06/58/70/171065870.db2.gz ZRPSEMIBVBQGIF-UHFFFAOYSA-N 0 0 158.117 -0.821 50 5 in-vitro ABBARN O=[N+]([O-])C1(F)COC1 39268372 171078134 /nfs/dbraw/zinc/07/81/34/171078134.db2.gz KCZHGYABOZIKBY-UHFFFAOYSA-N 0 0 121.067 -0.041 50 5 ABBARN O=[N+]([O-])C1COC1 39409616 171078995 /nfs/dbraw/zinc/07/89/95/171078995.db2.gz VLRGTMVEHGHHHW-UHFFFAOYSA-N 0 0 103.077 -0.338 50 5 in-vitro ABBARN O=[N+]([O-])CC1COC1 72194366 171109066 /nfs/dbraw/zinc/10/90/66/171109066.db2.gz NVBQHEINHFBKLF-UHFFFAOYSA-N 0 0 117.104 -0.091 50 5 in-vitro ABBARN O=[N+]([O-])CC1(O)CSC1 95627030 171136522 /nfs/dbraw/zinc/13/65/22/171136522.db2.gz JMDCVSJNCMJHJN-UHFFFAOYSA-N 0 0 149.171 -0.259 50 5 ABBARN C[N+]1([O-])CCOCC1 157080 171214912 /nfs/dbraw/zinc/21/49/12/171214912.db2.gz 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CNC(=O)c1[nH]ncc1[N+](=O)[O-] 1066788 342943319 /nfs/dbraw/zinc/94/33/19/342943319.db2.gz ISNHIOFCZRFQMK-UHFFFAOYSA-N 0 0 170.128 -0.323 50 5 ABBARN O=c1c([N+](=O)[O-])cnc2[n-]cnn12 1295901 342944113 /nfs/dbraw/zinc/94/41/13/342944113.db2.gz YJNXLKSCDFHLLQ-UHFFFAOYSA-N 0 0 181.111 -0.674 50 5 ABBARN O=[N+]([O-])C=C1NCCN1 1384687 342944535 /nfs/dbraw/zinc/94/45/35/342944535.db2.gz XDDKIEABPTZZTO-UHFFFAOYSA-N 0 0 129.119 -0.735 50 5 ABBARN O=[N+]([O-])c1nccn1C[C@H](O)CO 1481773 342945785 /nfs/dbraw/zinc/94/57/85/342945785.db2.gz NUGLIYXAARVRPQ-YFKPBYRVSA-N 0 0 187.155 -0.856 50 5 ABBARN Cc1cc([N+](=O)[O-])nn1CC(N)=O 1506570 342946124 /nfs/dbraw/zinc/94/61/24/342946124.db2.gz BGJMJQLOQOFXSP-UHFFFAOYSA-N 0 0 184.155 -0.415 50 5 ABBARN C[N+](C)(C)CCCS(=O)(=O)[O-] 1674777 342956755 /nfs/dbraw/zinc/95/67/55/342956755.db2.gz WFJHXXPYPMNRPK-UHFFFAOYSA-O 0 0 182.265 -0.030 50 5 in-vitro ABBARN CC(CO)(CO)[N+](=O)[O-] 1680877 342957613 /nfs/dbraw/zinc/95/76/13/342957613.db2.gz 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342997942 /nfs/dbraw/zinc/99/79/42/342997942.db2.gz FOQGRNCMLMGLFF-UHFFFAOYSA-N 0 0 142.118 -0.186 50 5 ABBARN CN/C(=C\[N+](=O)[O-])OC 5018864 342998419 /nfs/dbraw/zinc/99/84/19/342998419.db2.gz ISROKTUWQRVBQO-ONEGZZNKSA-N 0 0 132.119 -0.072 50 5 ABBARN C[N+](=O)[O-] 8830544 343021155 /nfs/dbraw/zinc/02/11/55/343021155.db2.gz LYGJENNIWJXYER-UHFFFAOYSA-N 0 0 61.040 -0.107 50 5 in-vitro ABBARN O=[N+]([O-])c1ccnn1CCO 38665378 343190046 /nfs/dbraw/zinc/19/00/46/343190046.db2.gz JWALXPWEBZKBBE-UHFFFAOYSA-N 0 0 157.129 -0.216 50 5 ABBARN Cc1nn(CCO)c(N)c1[N+](=O)[O-] 43671068 343258747 /nfs/dbraw/zinc/25/87/47/343258747.db2.gz RQIFZNGCMZASEJ-UHFFFAOYSA-N 0 0 186.171 -0.326 50 5 in-vitro ABBARN CNC(=O)Cn1cc([N+](=O)[O-])cn1 70187234 343478295 /nfs/dbraw/zinc/47/82/95/343478295.db2.gz WMLQHWGCESQYGM-UHFFFAOYSA-N 0 0 184.155 -0.463 50 5 in-vitro ABBARN Cc1c([N+](=O)[O-])cnn1CC(N)=O 72209477 343562837 /nfs/dbraw/zinc/56/28/37/343562837.db2.gz NSMRNXKCSHRBSA-UHFFFAOYSA-N 0 0 184.155 -0.415 50 5 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12647625 351366088 /nfs/dbraw/zinc/36/60/88/351366088.db2.gz HMFPMGBWSFUHEN-SCSAIBSYSA-N 0 0 185.139 -0.455 50 5 in-vitro ABBARN O=c1ccc([N+](=O)[O-])cn1CCO 32788857 351429109 /nfs/dbraw/zinc/42/91/09/351429109.db2.gz GPJOPFUPJAWPCQ-UHFFFAOYSA-N 0 0 184.151 -0.251 50 5 ABBARN CC(C)([C@H]([NH3+])C(=O)[O-])[N+](=O)[O-] 39058285 351487037 /nfs/dbraw/zinc/48/70/37/351487037.db2.gz SVQLBNMIYIBLOU-GSVOUGTGSA-N 0 0 162.145 -0.546 50 5 in-vitro ABBARN O=[N+]([O-])c1ccn([N+](=O)[O-])n1 95883336 351674758 /nfs/dbraw/zinc/67/47/58/351674758.db2.gz WDETXHQYBSBUJC-UHFFFAOYSA-N 0 0 158.073 -0.169 50 5 in-vitro ABBARN CC(C)([C@@H]([NH3+])C(=O)[O-])[N+](=O)[O-] 141249449 351745171 /nfs/dbraw/zinc/74/51/71/351745171.db2.gz SVQLBNMIYIBLOU-VKHMYHEASA-N 0 0 162.145 -0.546 50 5 in-vitro ABBARN COC(=O)n1cnc([N+](=O)[O-])c1N 4475967 522451775 /nfs/dbraw/zinc/45/17/75/522451775.db2.gz HAZDOGMJUSIYGR-UHFFFAOYSA-N 0 0 186.127 -0.012 50 5 ABBARN CN1CCn2nc([N+](=O)[O-])cc2C1=O 91692438 486911821 /nfs/dbraw/zinc/91/18/21/486911821.db2.gz UCMRDSZKWYVAJE-UHFFFAOYSA-N 0 0 196.166 -0.123 50 5 ABBARN