smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@@H](C)c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587955118 GHUWYLQHGRQWEL-SSDOTTSWSA-N 233.271 3.293 5 1 BGBF CC1=CC=C[CH]N1Cc1ccccc1[N+](=O)[O-] 2356827567 GGTGEENCWLMPNG-UHFFFAOYSA-N 229.259 3.032 5 1 BGBF Cn1c2ccccc2c(=O)c2[nH]c3ccccc3c21 15045089 RSDQEJTWGFZASQ-UHFFFAOYSA-N 248.285 3.173 5 1 BGBF biogenic C/C=C/c1ccc2cccc([N+](=O)[O-])c2n1 84708574 JABVQIYQFYIPJM-DUXPYHPUSA-N 214.224 3.176 5 1 BGBF C[C]1C=C(C)C=CN1Cc1ccccc1[N+](=O)[O-] 2356834439 WKIIUFYZGHZKTP-UHFFFAOYSA-N 243.286 3.422 5 1 BGBF O=[N+]([O-])c1cccc2nc(C=C3CCC3)[nH]c12 587964553 CGICVQMIFQMDJE-UHFFFAOYSA-N 229.239 3.038 5 1 BGBF Cn1c2ccccc2c2c1cc1ccccc1[n+]2C 40949812 WERLHXRWIFTGTD-UHFFFAOYSA-N 247.321 3.309 5 1 BGBF O=[N+]([O-])C=C1c2ccccc2-c2ccccc21 1620134 SXLZNMGEYGLGRR-UHFFFAOYSA-N 223.231 3.333 5 1 BGBF O=[N+]([O-])c1ccc(COC2CCCC2)cc1 1222790963 GKMZGSVALAXHBD-UHFFFAOYSA-N 221.256 3.054 5 1 BGBF O=c1cc2ccccn2c2cc(Cl)ccc12 377820818 YDUKTMBOBFQXDO-UHFFFAOYSA-N 229.666 3.106 5 1 BGBF c1ccc2c(c1)c1nonc1c1ccoc21 1772654859 BAIGABDDSRUFOX-UHFFFAOYSA-N 210.192 3.122 5 1 BGBF CC1C[C@@H]2CCCC3CCC[C@@H](C1)[N+]32[O-] 3649976 NJQZDKSCLZDPMI-SCUKAZRWSA-N 209.333 3.205 5 1 BGBF biogenic CC[C@]1(C)C[C@@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1 586890398 OUCWRJBNWCAPSW-AMIZOPFISA-N 245.282 3.375 5 1 BGBF O=c1cc2ccccn2c2ccc(Cl)cc12 28018271 JRZQERFSQFVPBH-UHFFFAOYSA-N 229.666 3.106 5 1 BGBF C[C]1C=CN(Cc2ccccc2[N+](=O)[O-])C=C1 2356834461 ZBOPOSHYFMJJDB-UHFFFAOYSA-N 229.259 3.032 5 1 BGBF COc1ccc2c(cnc3ccccc32)c1OC 40872415 FDKOFTWFAPBJNI-UHFFFAOYSA-N 239.274 3.405 5 1 BGBF c1ccc2c(c1)nnc1c3ccccc3[nH]c21 14970145 INIUTIRISOYVHA-UHFFFAOYSA-N 219.247 3.264 5 1 BGBF N#Cc1cc2cnccc2c2[nH]c3ncccc3c12 217063178 UFGCTWUIESUHQP-UHFFFAOYSA-N 244.257 3.136 5 1 BGBF C[N+]12CCC(CC1)[C@@H](c1cc3ccccc3o1)C2 13740333 PLVZRMUCFCYUKW-TVIZTDCDSA-N 242.342 3.387 5 1 BGBF CCCCNc1ccnc2cccc([N+](=O)[O-])c12 28771438 SWYQAJPGNREQST-UHFFFAOYSA-N 245.282 3.355 5 1 BGBF O=c1cc2ccccn2c2cccc(Cl)c12 377810369 RTLDJHACRZJMMP-UHFFFAOYSA-N 229.666 3.106 5 1 BGBF O=Nc1c2ccccc2n2nnc3ccccc3c12 26574246 QIRRYGQTPQBVIV-UHFFFAOYSA-N 248.245 3.434 5 1 BGBF CC(C)Cc1ccc([C@H](C)[N+](=O)[O-])cc1 1772621456 WWCBOEXOIHFLHA-JTQLQIEISA-N 207.273 3.223 5 1 BGBF [O-][N+]12CCCC[C@H]1c1[nH]c3ccccc3c1CC2 14616454 UMVGRFOTOHQYTQ-MBIQTGHCSA-N 242.322 3.264 5 1 BGBF CCC[N+](CCC)(CCC)CCCCC(=O)O 84385801 KXISQJZBHWAEGI-UHFFFAOYSA-O 244.399 3.288 5 1 BGBF O=C(CC1CC1)c1coc2cc([N+](=O)[O-])ccc12 587280033 YUABTHNQTWQHFH-UHFFFAOYSA-N 245.234 3.324 5 1 BGBF Cn1c2ccccc2c2c(=O)oc3ccccc3c21 39201511 NPHMABSNHRNCIE-UHFFFAOYSA-N 249.269 3.438 5 3 BGBF N=c1[nH]c2ccccc2n2cc3ccccc3c12 299844661 OUEOVZAHSWPBSV-UHFFFAOYSA-N 233.274 3.053 5 1 BGBF COc1cc2cc(C)ccc2c2oc(=O)ccc12 299857072 CJBHIYZSORBQMG-UHFFFAOYSA-N 240.258 3.263 5 1 BGBF C[C@@H]1C[C@@H]1C(=O)c1coc2cc([N+](=O)[O-])ccc12 587280093 IUPCDWUJYCTDDY-XCBNKYQSSA-N 245.234 3.180 5 1 BGBF Cc1c(=O)c2cccc(Cl)c2n2ccccc12 28012948 LQWAGESBFXLXPK-UHFFFAOYSA-N 243.693 3.415 5 1 BGBF Cc1cc2[nH]c(C=C3CCC3)nc2cc1[N+](=O)[O-] 587965841 YUDNZEIFONRWPV-UHFFFAOYSA-N 243.266 3.347 5 1 BGBF Cc1ccc2[nH]c3nc4c(C)noc4cc3c2c1 95576113 VNEFPILLEDFALC-UHFFFAOYSA-N 237.262 3.474 5 1 BGBF CC(C)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279683 OCIREUDSGNJDCV-UHFFFAOYSA-N 233.223 3.180 5 1 BGBF C[C@H]1C[C@@H]1C(=O)c1coc2cc([N+](=O)[O-])ccc12 587280094 IUPCDWUJYCTDDY-XVKPBYJWSA-N 245.234 3.180 5 1 BGBF C[n+]1cc2[nH]c3ccccc3c2c2ccccc21 38219234 ZJDRBPKLWHQXNL-UHFFFAOYSA-O 233.294 3.299 5 1 BGBF CCCC/C=C/c1nc2cncc([N+](=O)[O-])c2[nH]1 587966557 WFRVYBZHAKCOAJ-AATRIKPKSA-N 246.270 3.070 5 1 BGBF Cc1c(O)ccc2c1oc(=O)c1cccc(C)c12 3987044 PSZUCXJKMVSZSN-UHFFFAOYSA-N 240.258 3.269 5 1 BGBF in-vivo c1ccc2c([C@@H]3CO3)c3ccccc3nc2c1 25976202 BAKIHHZBTIRQHB-AWEZNQCLSA-N 221.259 3.459 5 1 BGBF C[N+](C)(C)CC/C=C/c1ccc2ncccc2c1 28711901 BNLSFONARHBTIL-QPJJXVBHSA-N 241.358 3.344 5 1 BGBF c1ccc2c(c1)ncc1c3c(ccc12)OCO3 40829151 BDHOVBWCQYUPEN-UHFFFAOYSA-N 223.231 3.117 5 1 BGBF O=[N+]([O-])c1cc(Cl)cc2c3cc[nH]cc-3nc12 100832714 AHKKJXWHKFUDGB-UHFFFAOYSA-N 247.641 3.229 5 1 BGBF C[C]1C=CC(C)=CN1Cc1ccccc1[N+](=O)[O-] 2356870906 NLOSYPBCHAMVHY-UHFFFAOYSA-N 243.286 3.422 5 1 BGBF Cc1cccc2c1[nH]c(=O)c1c3ccccc3cn21 29051924 SYDOFTITSJEAJU-UHFFFAOYSA-N 248.285 3.242 5 1 BGBF Cc1cccc2c1[nH]c(=N)c1c3ccccc3cn21 299844767 ZBZHJBJEMBTRJZ-UHFFFAOYSA-N 247.301 3.362 5 1 BGBF O=C(O)c1cnc2c(ccc3ccccc32)c1 169332873 YQGQCAQIHOZUCZ-UHFFFAOYSA-N 223.231 3.086 5 1 BGBF Cc1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587645458 VXLULOFGVOTLKU-UHFFFAOYSA-N 244.172 3.403 5 1 BGBF CC1=C[C@@H]2CCC[C@@H]3CCC[C@@H](C1)[N+]23[O-] 238752290 LJUPKMWFUIBDDA-PYXFJAETSA-N 207.317 3.125 5 1 BGBF CCc1cn2c3ccccc3c3ccnc(c1=O)c32 14824476 RPLNWIBHZXYCQN-UHFFFAOYSA-N 248.285 3.001 5 1 BGBF biogenic CC1=C[C@H]2CCC[C@@H]3CCC[C@@H](C1)[N+]32[O-] 14439577 LJUPKMWFUIBDDA-HABKJSAYSA-N 207.317 3.125 5 1 BGBF Nc1ccc(/C=C/c2cccc([N+](=O)[O-])c2)cc1 53313920 GMVKLQIWNPTTRW-SNAWJCMRSA-N 240.262 3.347 5 1 BGBF Cc1cc(C)c2c(c1)c(=O)oc1cc(O)ccc12 28571410 LTZNXKCOWADUFT-UHFFFAOYSA-N 240.258 3.269 5 1 BGBF in-vivo c1ccc2c(c1)cnc1ccc3[nH]ncc3c12 299833317 RODIZIAGKGVKKT-UHFFFAOYSA-N 219.247 3.264 5 1 BGBF O=[N+]([O-])c1cc(Cl)cc2c1[nH]c1cnccc12 13535859 OIVJKYMIBKPOHU-UHFFFAOYSA-N 247.641 3.278 5 1 BGBF O=[N+]([O-])c1ccc(Oc2ccccc2)c(O)c1 39319643 DYXKUCHKZUSDEJ-UHFFFAOYSA-N 231.207 3.093 5 1 BGBF O=[N+]([O-])c1ccc(-c2ccco2)c2ncccc12 1857757992 DKSXDNZAHDYBJN-UHFFFAOYSA-N 240.218 3.403 5 1 BGBF O=c1c2cc(Cl)ccc2oc2c(O)cccc12 1772631733 FVEJOBBJTBOLJN-UHFFFAOYSA-N 246.649 3.305 5 1 BGBF Cc1noc2cc3c(nc12)[nH]c1ccc(F)cc13 95580151 OVFKKHQJOHEFJS-UHFFFAOYSA-N 241.225 3.305 5 1 BGBF O=[N+]([O-])c1ccc(F)cc1-c1ccsc1 103207125 HORUFUMIERTEAF-UHFFFAOYSA-N 223.228 3.462 5 1 BGBF CC[N+]1(CC)C[C@H]2CC[C@@](C)(C1)C2(C)C 3644940 AJYXEKAMHHRQSR-OCCSQVGLSA-N 210.385 3.299 5 3 BGBF CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC[N+](C)(C)C 13138951 XLHNIVJJGBTURC-ZNMIVQPWSA-N 242.427 3.170 5 1 BGBF CSc1cc2nc3ccccc3oc-2cc1=O 14593682 XSOVEYYOJRSJQH-UHFFFAOYSA-N 243.287 3.015 5 1 BGBF endogenous,in-man Cc1[nH]c2cccc([N+](=O)[O-])c2c1C(F)(F)F 587645334 QMYNTKCOPFZNLE-UHFFFAOYSA-N 244.172 3.403 5 1 BGBF CCCC/C=C\c1nc2cncc([N+](=O)[O-])c2[nH]1 587966558 WFRVYBZHAKCOAJ-WAYWQWQTSA-N 246.270 3.070 5 1 BGBF CC[C@@]1(C)C[C@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1 586890407 OUCWRJBNWCAPSW-SDBXPKJASA-N 245.282 3.375 5 1 BGBF O=[N+]([O-])c1cccc([C@@H]2O[N@@]2C2CCCCC2)c1 1857623945 IOXPEEMDMAXKEF-KBPBESRZSA-N 248.282 3.173 5 1 BGBF Cn1cc(-c2ccc(Cl)cc2)c([N+](=O)[O-])c1 6523750 IXHZMVKWNYSMCL-UHFFFAOYSA-N 236.658 3.254 5 1 BGBF CC[C@]1(C)C[C@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1 586888455 JKOWSBWPGPIVJW-TVQRCGJNSA-N 245.282 3.375 5 1 BGBF Cc1cc(C)c2c(c1)c1ccccc1c[n+]2C 1772587837 AQBJJVKONZCSCY-UHFFFAOYSA-N 222.311 3.434 5 1 BGBF Cc1ccc(C)c2sc3cc(=O)ccc-3nc12 5809363 BXKDVWREKPIWIK-UHFFFAOYSA-N 241.315 3.378 5 1 BGBF Cc1cc(=O)cc2sc3c(C)cccc3nc1-2 5809358 LWCNALZIZXCTFM-UHFFFAOYSA-N 241.315 3.378 5 1 BGBF COc1cccc([N+](C)(C)Cc2ccccc2)c1 13586879 FSXWRQHOTDJPJE-UHFFFAOYSA-N 242.342 3.462 5 1 BGBF Cc1cc(C)c2c(=O)c3ccccc3[nH]c2c1 103275045 NRODHQKBDDFDLE-UHFFFAOYSA-N 223.275 3.298 5 1 BGBF Cc1cc(C)c2[nH]c3ccccc3c(=O)c2c1 1772579360 OEIQEJTVRHPXPM-UHFFFAOYSA-N 223.275 3.298 5 1 BGBF O=c1[nH]c2ccccc2c2oc3ccccc3c12 17222232 WFRXPWMZAMUTCE-UHFFFAOYSA-N 235.242 3.428 5 1 BGBF c1ccc2c(c1)ccc1nc3ncccc3n12 35962708 LLOJNCVQURLMDL-UHFFFAOYSA-N 219.247 3.036 5 1 BGBF CCCCCCSC(=O)OCC[N+](C)(C)C 13765278 MYPUMOKORCCVMS-UHFFFAOYSA-N 248.412 3.143 5 1 BGBF CCN(CC)c1c(C)[nH]c2cc([N+](=O)[O-])ccc12 587646504 DCUUOBHTGHYMFF-UHFFFAOYSA-N 247.298 3.231 5 1 BGBF Cc1cccc2c3ccccc3c[n+](C)c12 1772614470 BETNYKXMHDCEFF-UHFFFAOYSA-N 208.284 3.126 5 1 BGBF O=[N+]([O-])c1c(-c2cscn2)[nH]c2ccccc12 206038179 SQCWMMATJBZIBN-UHFFFAOYSA-N 245.263 3.200 5 3 BGBF C[N+](C)(C)C/C=C\Cc1ccc(Cl)cc1 29206373 KEMHEEPKYTTYDW-PLNGDYQASA-N 224.755 3.145 5 1 BGBF CC(=O)c1nccc2c1c(C)nc1ccccc12 1661976 CCVWLYHHYMPQPG-UHFFFAOYSA-N 236.274 3.294 5 1 BGBF CCC1=CN(Cc2ccccc2[N+](=O)[O-])[CH]C=C1 2356868002 HHKHQJNNQWENCE-UHFFFAOYSA-N 243.286 3.422 5 1 BGBF C[n+]1cccc2c3c(ccc21)[nH]c1ccccc13 28762726 IBDJETVRQVSRDW-UHFFFAOYSA-O 233.294 3.299 5 1 BGBF O=[N+]([O-])c1cccc(-c2noc3ccccc23)c1 206035285 VSKLFYOKYHRVHD-UHFFFAOYSA-N 240.218 3.403 5 3 BGBF O=Cc1cc2ccc3ccccc3c2nc1S 40404665 RDIXQIHIBGIKGU-UHFFFAOYSA-N 239.299 3.489 5 1 BGBF [O-][n+]1c2ccccc2cc2[nH]c3ccccc3c21 14517282 RVPSJGSPDVLHNT-UHFFFAOYSA-N 234.258 3.108 5 1 BGBF CCNc1ccc2[nH]c(=O)c3ccccc3c2c1 28645738 FKWUFWGODJQYSU-UHFFFAOYSA-N 238.290 3.113 5 1 BGBF [O-][n+]1ccc2c(ccc3[nH]c4ccccc4c32)c1 14945701 DVVHUVMPDDHBDZ-UHFFFAOYSA-N 234.258 3.108 5 1 BGBF O=c1c2ccccc2[nH]c2c(Cl)ccc(O)c12 58608780 JQSILTIVPFEGLU-UHFFFAOYSA-N 245.665 3.040 5 1 BGBF O=[N+]([O-])c1ccc2nc(C=C3CCC3)[nH]c2c1 587964535 BNEPUMGLODWQMF-UHFFFAOYSA-N 229.239 3.038 5 1 BGBF CCN(CC)C/C=C\Cc1ccc([N+](=O)[O-])cc1 29208921 NBWMRXOCFYOIEX-WAYWQWQTSA-N 248.326 3.035 5 1 BGBF CC1=CC(C)=CN(Cc2ccccc2[N+](=O)[O-])[CH]1 2356858127 RVERAXOFNSKEPV-UHFFFAOYSA-N 243.286 3.422 5 1 BGBF Cc1c(O)ccc2c1oc(=O)c1c(C)cccc12 28570986 BSCZPVUHFUQDQP-UHFFFAOYSA-N 240.258 3.269 5 1 BGBF in-vivo COc1cc2c(ccc3cc(O)ccc32)cc1O 14650995 WMBSSNXHFWLISO-UHFFFAOYSA-N 240.258 3.413 5 1 BGBF biogenic O=[N+]([O-])c1cccc([C@H]2O[N@@]2C2CCCCC2)c1 1857623946 IOXPEEMDMAXKEF-KGLIPLIRSA-N 248.282 3.173 5 1 BGBF [O-][n+]1ccc2ccc3[nH]c4ccccc4c3c2c1 14945700 SYFXDHJFHAXVQA-UHFFFAOYSA-N 234.258 3.108 5 1 BGBF CC(C)(C[N+]1(C)CCCCC1)N(Cl)Cl 42920337 ULHFSHDAGQXGSH-UHFFFAOYSA-N 240.198 3.005 5 1 BGBF O=c1oc2ccccc2c2c1cnc1ccccc12 61704728 WVDIIQANZQIMSI-UHFFFAOYSA-N 247.253 3.494 5 3 BGBF O=[N+]([O-])c1ccc(-c2ccccc2O)s1 1772632488 KAYNEGJVZBADGG-UHFFFAOYSA-N 221.237 3.029 5 1 BGBF Cc1cc2c3c(cc[n+]2nc1C)[nH]c1ccccc13 29232756 VZSHLWISAPAYPE-UHFFFAOYSA-O 248.309 3.072 5 1 BGBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C(F)(F)F 587645332 QJOFLVKZZZQXGT-UHFFFAOYSA-N 244.172 3.403 5 1 BGBF Cc1cc2c(ccc3ccccc32)oc1=O 40833790 QKOZRPGRBXTAJS-UHFFFAOYSA-N 210.232 3.255 5 1 BGBF Cn1cnc2c3[nH]c4ccccc4c3ccc21 29472609 IVCANFWWMQEZLF-UHFFFAOYSA-N 221.263 3.208 5 1 BGBF O=[N+]([O-])c1ccc2c(c1)CCc1ccccc1N2 169330443 XWCBDPKGLMGJME-UHFFFAOYSA-N 240.262 3.437 5 1 BGBF O=c1[nH]c2cccc3ccc4cccc1c4c32 32252983 DZFROCAXLIJHAR-UHFFFAOYSA-N 219.243 3.272 5 1 BGBF C[n+]1ccc2ccc3[nH]c4ccc(O)cc4c3c2c1 28761947 CTMNEIGUDKOHMP-UHFFFAOYSA-O 249.293 3.004 5 1 BGBF Cc1cc(-c2cc([N+](=O)[O-])ccc2F)cc(C)n1 28761197 FQVZBJHQWSJCQM-UHFFFAOYSA-N 246.241 3.413 5 1 BGBF CC[C@H](C)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587956669 UHWRCWPICXZKHR-LURJTMIESA-N 237.234 3.124 5 1 BGBF O=[N+]([O-])c1cc2nc(C=C3CCC3)[nH]c2cc1F 587964917 JMQWFOUXQOGTCY-UHFFFAOYSA-N 247.229 3.178 5 1 BGBF Cc1cc2[nH]c(C3=CCCC3)nc2cc1[N+](=O)[O-] 586883339 IUSDISBLCJETEK-UHFFFAOYSA-N 243.266 3.347 5 1 BGBF O=C(c1coc2cc([N+](=O)[O-])ccc12)C1CCC1 587280072 IGOSHBLIWXUOEX-UHFFFAOYSA-N 245.234 3.324 5 1 BGBF Cc1nc2ccc3c(Cl)cccc3c2c(=O)[nH]1 13832475 AMXPLCJGGVZZLX-UHFFFAOYSA-N 244.681 3.038 5 1 BGBF CN(C)c1cc(N)c2ccc3ccccc3c2n1 42920478 BHZMTYBQGBYIKQ-UHFFFAOYSA-N 237.306 3.036 5 1 BGBF O=[N+]([O-])c1ccc2nc(C3=CCCC3)[nH]c2c1 586883801 LPZQNZMFUIZMSF-UHFFFAOYSA-N 229.239 3.038 5 1 BGBF Cc1ccnc2sc3ccccc3c(=O)c12 1651638 GXJACKJMPVJWHZ-UHFFFAOYSA-N 227.288 3.118 5 1 BGBF Cn1cc(-c2ccccc2Cl)c([N+](=O)[O-])c1 6523753 AZYBEECVEDNCQT-UHFFFAOYSA-N 236.658 3.254 5 1 BGBF Cc1cccc2c(=O)[nH]c3cc(F)ccc3c12 29406492 WEHLYQNQYDVLRY-UHFFFAOYSA-N 227.238 3.129 5 1 BGBF CCC[n+]1cccc2ccc3cccnc3c21 307870 ZWWPGCVBBFZJCL-UHFFFAOYSA-N 223.299 3.086 5 1 BGBF CCN(CC)c1c(C)[nH]c2cccc([N+](=O)[O-])c12 587646517 DPYPNUCANMURGQ-UHFFFAOYSA-N 247.298 3.231 5 1 BGBF CC[C@]1(C)C[C@@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1 586888453 JKOWSBWPGPIVJW-NOZJJQNGSA-N 245.282 3.375 5 1 BGBF CCCC[N+](CCO)(CCCC)CCCC 27417695 UCVGPWMKVFBRMN-UHFFFAOYSA-N 230.416 3.196 5 1 BGBF CN(C)c1cc2c(cc1[N+](=O)[O-])C(C)(C)CCC2 34147489 XRUJWFLUNVYGCD-UHFFFAOYSA-N 248.326 3.275 5 1 BGBF O=c1oc2ccccc2c2c1[nH]c1ccccc12 73199118 VZKJSWBBUBMZKX-UHFFFAOYSA-N 235.242 3.428 5 1 BGBF O=[N+]([O-])c1cccc([C@H]2O[N@]2C2CCCCC2)c1 1857623948 IOXPEEMDMAXKEF-ZIAGYGMSSA-N 248.282 3.173 5 1 BGBF CCCCn1cncc1-c1ccccc1[N+](=O)[O-] 1911583642 ZCMUZEZSQLAAFL-UHFFFAOYSA-N 245.282 3.258 5 1 BGBF Cc1noc2cc3c(nc12)[nH]c1ccccc13 95573186 WYNSLLDOLRIVOR-UHFFFAOYSA-N 223.235 3.166 5 1 BGBF Oc1c(Cl)c2nccnc2c2ccccc12 6576222 UZIIBWHVCILJDK-UHFFFAOYSA-N 230.654 3.142 5 1 BGBF CCN1C=C[C](Cc2ccc([N+](=O)[O-])cc2)C=C1 2356814423 MWKHTZWSAKEFSN-UHFFFAOYSA-N 243.286 3.075 5 1 BGBF CC[N+]1(CC)C[C@@H]2CC[C@](C)(C1)C2(C)C 3644942 AJYXEKAMHHRQSR-GXTWGEPZSA-N 210.385 3.299 5 1 BGBF C[n+]1ccc2c(ccc3[nH]c4ccc(O)cc4c32)c1 28761945 IIQNPVDPUDRRPA-UHFFFAOYSA-O 249.293 3.004 5 1 BGBF Oc1cc(O)c2c(ccc3cccc(O)c32)c1 14651011 FTTDKLMEWYEQRQ-UHFFFAOYSA-N 226.231 3.110 5 1 BGBF biogenic OCc1cc2cc3ccccc3cc2cc1O 1857634209 MUFYPQPOCANAFY-UHFFFAOYSA-N 224.259 3.191 5 1 BGBF O=[N+]([O-])c1cccc2nc(C3=CCCC3)[nH]c12 586885779 WMMXJBSLTGHIQI-UHFFFAOYSA-N 229.239 3.038 5 1 BGBF C[N+](C)(Cc1ccccc1)c1ccc(O)cc1 13586877 UFNPZGQWCLOCGU-UHFFFAOYSA-O 228.315 3.159 5 1 BGBF c1ccc2[nH]c3c4ccccc4nc-3nc2c1 102461865 ZXHAKCHVRRSWCZ-UHFFFAOYSA-N 219.247 3.216 5 1 BGBF O=c1oc2cccn2c2cc3ccccc3cc12 1772597343 FLDPLSVHCIAKHV-UHFFFAOYSA-N 235.242 3.199 5 1 BGBF Cc1ccc2c(N)nc3ccccc3c2c1 169350045 FSIHWJXOKGBMBZ-UHFFFAOYSA-N 208.264 3.279 5 1 BGBF Cc1c(O)c2cccc(Cl)c2[n+]2ccccc12 100988862 LQWAGESBFXLXPK-UHFFFAOYSA-O 244.701 3.246 5 1 BGBF COc1ccc2cnc3ccc(O)cc3c2c1 95582561 LNXZOIZCCROTGY-UHFFFAOYSA-N 225.247 3.102 5 1 BGBF CC[C@]1(C)C[C@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1 586890400 OUCWRJBNWCAPSW-ISVAXAHUSA-N 245.282 3.375 5 1 BGBF Cc1ccc2sc3cc(=O)cc(C)c-3nc2c1 5809361 HTRMLOVFQZZCHG-UHFFFAOYSA-N 241.315 3.378 5 1 BGBF COc1ccccc1[N+](C)(C)Cc1ccccc1 13586878 LYWUANBXPUDPDN-UHFFFAOYSA-N 242.342 3.462 5 1 BGBF c1ccc2nc3c4c(ccc3cc2c1)NCOC4 40764116 ITPGTZCJANLRHB-UHFFFAOYSA-N 236.274 3.288 5 1 BGBF CCc1cc(=O)c2nccc3c4ccccc4n1c23 14615075 GKHRGYAYJPXOJU-UHFFFAOYSA-N 248.285 3.001 5 1 BGBF biogenic C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1 36079898 GOWMMUUYVIENAX-OAHLLOKOSA-N 227.331 3.146 5 1 BGBF CCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587278952 BXFAHESEYGPCLS-UHFFFAOYSA-N 233.223 3.324 5 1 BGBF O=c1c2ccc(O)cc2oc2ccc(Cl)cc12 1772623498 CHPBWMASIQIDGT-UHFFFAOYSA-N 246.649 3.305 5 1 BGBF Cc1ccc2nc3cc(C)c(=O)cc-3sc2c1 5809362 TVVHYPAXJOOOSG-UHFFFAOYSA-N 241.315 3.378 5 1 BGBF O=[N+]([O-])c1ccc2c(c1)Oc1cccnc1S2 26998099 ULBXBQPHSUATMM-UHFFFAOYSA-N 246.247 3.247 5 1 BGBF CC[C@H](C)c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587955125 GHUWYLQHGRQWEL-ZETCQYMHSA-N 233.271 3.293 5 1 BGBF CCCCn1cncc1-c1ccc([N+](=O)[O-])cc1 1911579908 KAQFCMCKKDGULY-UHFFFAOYSA-N 245.282 3.258 5 1 BGBF O=c1c2cc(Cl)ccc2oc2cccc(O)c12 136918926 RRLXMWSMRMNKQH-UHFFFAOYSA-N 246.649 3.305 5 1 BGBF CC1=CN(Cc2ccccc2[N+](=O)[O-])[CH]C=C1 2356851532 WYNFCYVHYYUKCB-UHFFFAOYSA-N 229.259 3.032 5 1 BGBF C[n+]1cccc2c3[nH]c4ccccc4c3ccc21 29414224 VIUDYUQWBMJPGO-UHFFFAOYSA-O 233.294 3.299 5 1 BGBF CCCC[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 5784606 ZNTMTVVDNBCKBS-LBPRGKRZSA-N 248.282 3.278 5 1 BGBF Cc1oc(-c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] 587268497 AQIHUGBZLBXMSL-UHFFFAOYSA-N 243.222 3.040 5 1 BGBF O=c1c2ccccc2oc2c1ccc1ncccc12 5594085 MDEPZIXJRCRRHW-UHFFFAOYSA-N 247.253 3.494 5 1 BGBF O=[N+]([O-])c1ccc(-c2cc(C3CC3)no2)cc1 1857638161 XLQDKTWMYYKFNS-UHFFFAOYSA-N 230.223 3.127 5 1 BGBF C[N+](C)(C)CCCc1ccc2ccoc2c1 1772573714 HGBBCFWNNDJNFT-UHFFFAOYSA-N 218.320 3.072 5 1 BGBF C[C@@H]1C[C@H]1C(=O)c1coc2cc([N+](=O)[O-])ccc12 587280091 IUPCDWUJYCTDDY-GMSGAONNSA-N 245.234 3.180 5 1 BGBF CC[C@@H](C)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587956673 UHWRCWPICXZKHR-ZCFIWIBFSA-N 237.234 3.124 5 1 BGBF COc1cc(O)cc2ccc3cc(O)ccc3c12 14651052 CJYQJCATAOEZRC-UHFFFAOYSA-N 240.258 3.413 5 1 BGBF biogenic,in-vitro Cc1ccc2c(c1)c1ccccc1c[n+]2C 1772607279 MAIFFRMSEXDOQC-UHFFFAOYSA-N 208.284 3.126 5 1 BGBF O=[N+]([O-])c1ccc(COCC2CCCC2)cc1 1857538879 MUCHALDEMDULJQ-UHFFFAOYSA-N 235.283 3.302 5 1 BGBF Cn1c2ccccc2c2cc3ccccc3c[n+]21 6766 IVVMEQZJXLAUEH-UHFFFAOYSA-N 233.294 3.070 5 1 BGBF O=[N+]([O-])c1ccccc1SNc1ccccn1 349305 XKWXOKRHPNAZFU-UHFFFAOYSA-N 247.279 3.109 5 3 BGBF Cc1ccc2nc3c(C)cc(=O)cc-3sc2c1 5809359 LZXKNTFKEPYPDR-UHFFFAOYSA-N 241.315 3.378 5 1 BGBF c1ccc(C[N+]2(Cc3ccccc3)CC2)cc1 115042435 TYCJDNJDUCYCCH-UHFFFAOYSA-N 224.327 3.217 5 1 BGBF O=[N+]([O-])c1cc2nc(C3=CCCC3)[nH]c2cc1F 586882791 CBRCTGYHMBTYCD-UHFFFAOYSA-N 247.229 3.178 5 1 BGBF CCCC[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 5784379 ZNTMTVVDNBCKBS-GFCCVEGCSA-N 248.282 3.278 5 1 BGBF S=c1[nH]ncn2c1cc1oc3ccccc3c12 13554651 RNPKETKCTOFXJM-UHFFFAOYSA-N 241.275 3.291 5 3 BGBF CC1C[C@H]2CCCC3CCC[C@H](C1)[N+]32[O-] 15146116 NJQZDKSCLZDPMI-AJJGBRRESA-N 209.333 3.205 5 1 BGBF biogenic CC[C@@]1(C)C[C@@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1 586888454 JKOWSBWPGPIVJW-RNCFNFMXSA-N 245.282 3.375 5 1 BGBF C[C@@H]1C[C@@H]2CCC[C@H]3CCC[C@H](C1)[N+]32[O-] 238749848 NJQZDKSCLZDPMI-PLADLKKGSA-N 209.333 3.205 5 1 BGBF Fc1ccc2nc3[nH]c4ccccc4c3nc2c1 6492967 XSBHLWCNFQDDTO-UHFFFAOYSA-N 237.237 3.403 5 3 BGBF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCC[N+](C)(C)C 13138948 XLHNIVJJGBTURC-KKUMJFAQSA-N 242.427 3.170 5 1 BGBF O=[N+]([O-])c1cccc(-c2n[nH]c3ccccc23)c1 1772597851 CRVLYIIAMMNHRI-UHFFFAOYSA-N 239.234 3.138 5 1 BGBF COc1ccc2c(cnc3ccc(OC)cc32)c1 95580917 AHYAAWPGDWLSTK-UHFFFAOYSA-N 239.274 3.405 5 1 BGBF O=c1ccc2cccc3c4ccccc4n1c23 196717880 MMTLRLZQNLQLBS-UHFFFAOYSA-N 219.243 3.044 5 1 BGBF COc1cn2c3ccccc3c3cccc(c1=O)c32 1772634682 QTSYSIOYXUOXPL-UHFFFAOYSA-N 249.269 3.052 5 1 BGBF COc1c(O)c2ccccc2c2cc(O)ccc12 1633838 LKIWGFRRTSOWGE-UHFFFAOYSA-N 240.258 3.413 5 1 BGBF COc1ccc2c(cnc3ccc(O)cc32)c1 95583219 BNUNXAFDDHNERT-UHFFFAOYSA-N 225.247 3.102 5 1 BGBF CC[N+]1(CC)C[C@H]2CC[C@](C)(C1)C2(C)C 100566232 AJYXEKAMHHRQSR-TZMCWYRMSA-N 210.385 3.299 5 1 BGBF C[N+](C)(Cc1ccccc1)c1ccccc1O 3197928 NRULYYRPFLUETO-UHFFFAOYSA-O 228.315 3.159 5 1 BGBF CC[N+]1(CC)CCC(Nc2ccccc2)CC1 653787488 WQATWIADKOXWAB-UHFFFAOYSA-N 233.379 3.118 5 1 BGBF Nc1nc2ccccc2c2ccc(F)cc12 169350044 YVWJBOWPKHDXLI-UHFFFAOYSA-N 212.227 3.109 5 1 BGBF COc1ccc2cnc3ccc(OC)cc3c2c1 95584887 PYONHXPTIKWFIO-UHFFFAOYSA-N 239.274 3.405 5 1 BGBF c1ccc2c([C@H]3CO3)c3ccccc3nc2c1 25976211 BAKIHHZBTIRQHB-CQSZACIVSA-N 221.259 3.459 5 1 BGBF Cc1ncccc1Oc1ccccc1[N+](=O)[O-] 27094613 VYUQUTCARVJMII-UHFFFAOYSA-N 230.223 3.091 5 1 BGBF Cc1noc2cc3c(nc12)[nH]c1c(C)cccc13 95571961 GWQAYHMFTHSHSF-UHFFFAOYSA-N 237.262 3.474 5 1 BGBF Cc1cc2ccc3c(=O)c(C)c(C)oc3c2cn1 13373566 UCURHOJUSAYQKR-UHFFFAOYSA-N 239.274 3.266 5 1 BGBF biogenic C[C@H]1C[C@H]1C(=O)c1coc2cc([N+](=O)[O-])ccc12 587280092 IUPCDWUJYCTDDY-OIBJUYFYSA-N 245.234 3.180 5 1 BGBF O=[N+]([O-])c1ccc(-c2ccc[nH]2)c2ncccc12 1857642518 XODLLMJCYVJHES-UHFFFAOYSA-N 239.234 3.138 5 1 BGBF C[N+](C)(Cc1ccccc1)Cc1cccc(O)c1 13586886 MEQUBYPDGUNQLC-UHFFFAOYSA-O 242.342 3.169 5 1 BGBF c1ccc2c(C3=NCCN3)c3ccccc3cc2c1 13806099 BTWNHFWZJKHDPQ-UHFFFAOYSA-N 246.313 3.343 5 1 BGBF CC(C)Cc1ccc([C@@H](C)[N+](=O)[O-])cc1 1772621457 WWCBOEXOIHFLHA-SNVBAGLBSA-N 207.273 3.223 5 1 BGBF COc1c(O)ccc2c1ccc1cc(O)ccc12 238739618 BBVKCFFVNHBVNK-UHFFFAOYSA-N 240.258 3.413 5 1 BGBF O=c1cc2ccccn2c2c(Cl)cccc12 90650860 FLJBLCAZPFDCPE-UHFFFAOYSA-N 229.666 3.106 5 1 BGBF O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1O2 2007870 PBIXRFKWYPNCAB-UHFFFAOYSA-N 229.191 3.493 5 1 BGBF CCOc1ccnc2ccc3ncccc3c12 28713566 KNRFOXHWJKQZTG-UHFFFAOYSA-N 224.263 3.182 5 1 BGBF CCCC/C=C\c1nc2cc([N+](=O)[O-])cnc2[nH]1 587966158 SHHHOMGTXLRUDT-WAYWQWQTSA-N 246.270 3.070 5 1 BGBF COc1cc(O)c2c(ccc3cc(O)ccc32)c1 14651048 SNBOOLAIFKFRFC-UHFFFAOYSA-N 240.258 3.413 5 1 BGBF biogenic,in-vitro CC[C@@]1(C)C[C@@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1 586890405 OUCWRJBNWCAPSW-OQPBUACISA-N 245.282 3.375 5 1 BGBF CC[C]1C=CN(Cc2ccccc2[N+](=O)[O-])C=C1 2356849045 AXPVRCDZHAJMNQ-UHFFFAOYSA-N 243.286 3.422 5 1 BGBF O=c1c2ccccc2[nH]c2oc3ccccc3c12 26731865 KXNIJTYERWKHFH-UHFFFAOYSA-N 235.242 3.428 5 1 BGBF CC[C@@]1(C)C[C@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1 586888456 JKOWSBWPGPIVJW-ZANVPECISA-N 245.282 3.375 5 1 BGBF Cc1cc2[nH]c(C3CCC3)nc2cc1[N+](=O)[O-] 586885311 ZUTQTEVQGVSRDF-UHFFFAOYSA-N 231.255 3.047 5 1 BGBF C[n+]1cc2ccccc2c2cc(Cl)ccc21 1772605223 OEPZVRSIEXOFOO-UHFFFAOYSA-N 228.702 3.471 5 1 BGBF O=c1[nH]ccc2ccc3ccc(Cl)cc3c12 28955758 XSQDWQSZUGGKPF-UHFFFAOYSA-N 229.666 3.335 5 1 BGBF in-vivo C[N+]12CCC(CC1)[C@H](c1cc3ccccc3o1)C2 13740334 PLVZRMUCFCYUKW-KDJCLPLCSA-N 242.342 3.387 5 1 BGBF C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1 36079899 GOWMMUUYVIENAX-HNNXBMFYSA-N 227.331 3.146 5 1 BGBF O=[N+]([O-])c1cc2c(ccc3cc(O)ccc32)o1 2021267 ILEWGACZMVZKTJ-UHFFFAOYSA-N 229.191 3.200 5 1 BGBF OCc1cc2ccncc2c2c1[nH]c1ccccc12 12941962 HOUVAUDXFZGBEW-UHFFFAOYSA-N 248.285 3.362 5 1 BGBF O=[N+]([O-])[C@H]1[C@H](c2ccccc2Cl)[C@H]2C=C[C@H]1C2 103130873 GNXJLTPKYBBZTK-WTTBSCSTSA-N 249.697 3.275 5 1 BGBF Cc1c2nc3ccccc3sc-2cc(=O)c1C 5809356 HUPHNKJOBUKSOA-UHFFFAOYSA-N 241.315 3.378 5 1 BGBF OCc1c[nH]c2c1ccc1c3ccccc3[nH]c12 45315678 VOSIZKZMNWMHTH-UHFFFAOYSA-N 236.274 3.295 5 1 BGBF CC1(C)CCCc2cc(F)c([N+](=O)[O-])cc21 103192611 VIXJOMZLGHWFSZ-UHFFFAOYSA-N 223.247 3.348 5 1 BGBF CCCC/C=C/c1nc2cc([N+](=O)[O-])cnc2[nH]1 587966150 SHHHOMGTXLRUDT-AATRIKPKSA-N 246.270 3.070 5 1 BGBF Nc1ccc2[nH]c3c4ccccc4ncc3c2c1 35940351 ULVCBKQVYVXBHC-UHFFFAOYSA-N 233.274 3.452 5 1 BGBF O=[N+]([O-])c1ccc(-c2ccoc2)c2ncccc12 1857756364 IZNLNTLJNNNGSW-UHFFFAOYSA-N 240.218 3.403 5 1 BGBF Cc1ccc2c(=O)c3cc(C)ccc3[nH]c2c1 45191942 ADTGKZOPHRJIPH-UHFFFAOYSA-N 223.275 3.298 5 1 BGBF O=[N+]([O-])c1c[nH]cc1-c1ccc(Cl)cc1 6536299 XBTKRZHYEMVQOD-UHFFFAOYSA-N 222.631 3.243 5 1 BGBF C[N+]12CCN(c3ccccc31)c1ccccc12 1639079 NVDZRMUGYMZZLR-UHFFFAOYSA-N 223.299 3.421 5 1 BGBF C[C]1C=CN(Cc2ccccc2[N+](=O)[O-])C=C1C 2356876693 ZQVXCFVEMHFJNR-UHFFFAOYSA-N 243.286 3.422 5 1 BGBF C[n+]1cccc2c3[nH]c4ccc(O)cc4c3ccc21 29415169 DLDFENSUQYNGIC-UHFFFAOYSA-O 249.293 3.004 5 1 BGBF c1ccc2c(c1)cc(C1=NCCN1)c1ccccc12 13806026 KSHHDMBEBWKJAO-UHFFFAOYSA-N 246.313 3.343 5 1 BGBF Cn1c2ccccc2c2c[n+](C)c3ccccc3c21 35859101 QGRRQACFEBFKRS-UHFFFAOYSA-N 247.321 3.309 5 1 BGBF O=[N+]([O-])c1ccc2nc3ccscc-3c2c1 1754863 XQKRTZMIIZVRBC-UHFFFAOYSA-N 230.248 3.309 5 1 BGBF Cn1c2ccccc2c(=O)c2c3ccccc3oc21 238780334 SUNXSUVIYFWRHI-UHFFFAOYSA-N 249.269 3.438 5 1 BGBF O=[N+]([O-])c1cccc([C@@H]2O[N@]2C2CCCCC2)c1 1857623947 IOXPEEMDMAXKEF-UONOGXRCSA-N 248.282 3.173 5 1 BGBF Nc1nnc2oc3ccc4ccccc4c3cc1-2 1656392 VDICSHGEICAPMX-UHFFFAOYSA-N 235.246 3.063 5 1 BGBF O=[N+]([O-])c1cccc2nc3c(cc12)CCCC3 238743493 FMDZKLHTKMRHNW-UHFFFAOYSA-N 228.251 3.022 5 1 BGBF OCc1c2ccccc2nc2c1[nH]c1ccccc12 34484120 RWJZVUQGEMKOJB-UHFFFAOYSA-N 248.285 3.362 5 1 BGBF COc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 1690482 XBTYFXIQZXIKCH-UHFFFAOYSA-N 241.246 3.175 5 1 BGBF Cc1ccnc2c1ccc1nc3ccccc3n12 13216672 ANBUTTKVVAWVHL-UHFFFAOYSA-N 233.274 3.344 5 1 BGBF COc1ccc2c(c1)c[n+](C)c1ccc(C)cc21 169349274 CGAKKRYASFDINP-UHFFFAOYSA-N 238.310 3.135 5 1 BGBF O=[N+]([O-])c1ccc(-c2cccc(O)c2)s1 1772576329 KPNLORYOYVXSHO-UHFFFAOYSA-N 221.237 3.029 5 1 BGBF O=[N+]([O-])c1ccc(N[C@H]2C[C@@H]2c2ccccc2)o1 1857770164 VXHBFKRVNMJZPH-MNOVXSKESA-N 244.250 3.156 5 1 BGBF C[n+]1ccc2c(ccc3c4ccccc4[nH]c23)c1 29414227 DIXWXVHGOCOJNX-UHFFFAOYSA-O 233.294 3.299 5 1 BGBF Cc1cc(C)c2[nH]c(=O)c3ccccc3c2c1 28645713 CYJBFJDGIFYSFP-UHFFFAOYSA-N 223.275 3.298 5 1 BGBF Cc1nc2ccc3ccc(Cl)cc3c2c(=O)[nH]1 13832479 AAIOJDBWRIXHON-UHFFFAOYSA-N 244.681 3.038 5 1 BGBF CC[N+]([O-])(CC)CCc1c[nH]c2ccccc12 71335430 UBHPJXQEVBZQLF-UHFFFAOYSA-N 232.327 3.065 5 1 BGBF O=c1c2ccccc2[nH]c2[nH]c3ccccc3c12 13480257 SPUSFWLZFOYKLC-UHFFFAOYSA-N 234.258 3.163 5 1 BGBF biogenic CC[N+](CC)(CC)Cc1ccc(Cl)nc1 13798261 FZELKGJTPOLOTL-UHFFFAOYSA-N 227.759 3.112 5 1 BGBF CC[N+]1(CC)C[C@@H]2CC[C@@](C)(C1)C2(C)C 100566231 AJYXEKAMHHRQSR-JSGCOSHPSA-N 210.385 3.299 5 1 BGBF O=c1ccc2c(ccc3c4ccccc4[nH]c23)o1 96910327 HXUPQUYVWXTAFE-UHFFFAOYSA-N 235.242 3.428 5 1 BGBF