smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@H](O)C[N+]1(C)CCC(c2ccccc2)CC1 28239553 OKBFMJPYDMYYTA-CGZBRXJRSA-N 248.390 2.782 5 1 BFBF Cc1cc2[nH]c(CC3CC3)nc2cc1[N+](=O)[O-] 587960768 BLLVDVSSUVBNSN-UHFFFAOYSA-N 231.255 2.732 5 1 BFBF C[Si](C)(c1ccccc1)[C@H]1CC[N@@+](C)([O-])CC1 261527163 HDJXTRKZEHHECC-GASCZTMLSA-N 249.430 2.710 5 1 BFBF in-vivo CCn1c2ccccc2c(=O)c2c(O)cccc21 64549652 GCUXANMXCMQXLH-UHFFFAOYSA-N 239.274 2.880 5 1 BFBF Cn1c2cc(=N)ccc-2cc2ccccc21 377661081 NJLGSVSVNHBQEG-UHFFFAOYSA-N 208.264 2.763 5 1 BFBF CCCCCOC[N+]1(C)CCCCC1 103182500 ZCDNIRRZXNQMEQ-UHFFFAOYSA-N 200.346 2.781 5 1 BFBF O=[N+]([O-])c1ccc2nn(Cc3ccco3)cc2c1 2480295 CYASUOOXPMJURV-UHFFFAOYSA-N 243.222 2.586 5 1 BFBF CC[C@@]1(C)C[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1 586888300 INWUDUMRWMMXEQ-MADCSZMMSA-N 246.270 2.770 5 1 BFBF CC[C@]1(C)C[C@@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1 586888297 INWUDUMRWMMXEQ-JMCQJSRRSA-N 246.270 2.770 5 1 BFBF CCC(C)(C)SC(=O)OCC[N+](C)(C)C 13765289 NWWRUCBZOXVDBP-UHFFFAOYSA-N 234.385 2.751 5 1 BFBF O=c1cc2oc3ccccc3nc-2c2cccnc12 3979097 ZCWXAKLJKGJBRM-UHFFFAOYSA-N 248.241 2.841 5 1 BFBF COc1cccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c1 28770613 QCFZUMHDTALWNP-QWHCGFSZSA-N 233.267 2.774 5 1 BFBF O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1 95571970 MCCJFVMDPHUVBD-RYUDHWBXSA-N 246.266 2.888 5 1 BFBF C[N+]1([O-])CCC([Si](C)(C)c2ccccc2)CC1 169748504 HDJXTRKZEHHECC-UHFFFAOYSA-N 249.430 2.710 5 1 BFBF in-vivo O=c1cc2ccccn2c2cccc(F)c12 28097571 CUQLKVNCVKJICF-UHFFFAOYSA-N 213.211 2.592 5 1 BFBF COc1ccc2c(c1)CC[N@+]1(C)CCC[C@@H]21 1772599808 MCRLBPYGACBHMK-GJZGRUSLSA-N 218.320 2.533 5 1 BFBF O=c1c2cccc(Cl)c2nc2ccc(F)cn12 1857630252 YNZHOANPDIANBQ-UHFFFAOYSA-N 248.644 2.640 5 1 BFBF COc1ccc2c(c1)c[n+](C)c1ccc(F)cc21 169349270 FRRUFDBTHYHRBV-UHFFFAOYSA-N 242.273 2.965 5 1 BFBF Nc1cc2cn[nH]c2c2c1[nH]c1ccccc12 96907499 REIAHGBNCYVNDI-UHFFFAOYSA-N 222.251 2.780 5 1 BFBF CC(C)(C)c1ccc([N+](C)(C)CCCN)cc1 28529855 YVVNAYUSFCYGPS-UHFFFAOYSA-N 235.395 2.900 5 1 BFBF COc1cccc2c1CC[C@H](C[N+](C)(C)C)C2 1772607839 MIHKXJMBTWDFID-LBPRGKRZSA-N 234.363 2.506 5 1 BFBF CC[C@@]1(C)C[C@@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1 586887637 GVFWUQJCMXTRLE-PELKAZGASA-N 246.270 2.770 5 1 BFBF Cc1ccc2c(=O)c3cccc(O)c3oc2c1 1772601407 SOAAKBPNGKNJDA-UHFFFAOYSA-N 226.231 2.960 5 1 BFBF Oc1cc2cccc[n+]2c2c(Cl)cccc12 22105 FLJBLCAZPFDCPE-UHFFFAOYSA-O 230.674 2.938 5 1 BFBF O=c1cc2ccccn2c2cc(F)ccc12 28092905 KDRYHPDPFFZJEB-UHFFFAOYSA-N 213.211 2.592 5 1 BFBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1N=O 587646872 MJMBFAHJZMKINY-UHFFFAOYSA-N 205.173 2.782 5 1 BFBF Oc1ccc2c(c1)ncc1cc3c(cc12)OCO3 14591304 YTVBGVCSVJGIBN-UHFFFAOYSA-N 239.230 2.822 5 1 BFBF biogenic CC[N+]1(CC)CCN(c2ccc(C)cc2)CC1 653797888 QDUCPUJQBQMBBV-UHFFFAOYSA-N 233.379 2.672 5 1 BFBF Cc1cccc(/C=C/c2ncc([N+](=O)[O-])n2C)c1 11183267 PESJFJZVBOBKIR-VOTSOKGWSA-N 243.266 2.807 5 1 BFBF O=[N+]([O-])c1cc(C(F)(F)F)cc2nccnc12 196123178 RQUAJJGQRWOXIF-UHFFFAOYSA-N 243.144 2.557 5 1 BFBF CCC(=O)Oc1cccc([N+](C)(C)C)c1C 13605084 WENIDLPAGFYKJE-UHFFFAOYSA-N 222.308 2.507 5 1 BFBF c1cnc2c(c1)c1nsnc1c1cccnc12 169412080 ZKYLQHPERJLTRL-UHFFFAOYSA-N 238.275 2.788 5 1 BFBF C[n+]1cccc2sc3ccc([N+](=O)[O-])cc3c21 28642276 ZKNGWOJXGBKUDN-UHFFFAOYSA-N 245.283 2.787 5 1 BFBF Oc1c2c3c(ccc[n+]3c3cccc(F)c13)CC2 102126489 IWRSKBFBYHNFLF-UHFFFAOYSA-O 240.257 2.522 5 1 BFBF CC[N+](CC)(CC)C/C=C/CN1CCCCC1 3207429 FHNOOJCTTUBGEG-ZHACJKMWSA-N 239.427 2.905 5 3 BFBF COc1cccc2nnc3cccc(OC)c3c12 87529422 DKHBOZGVMLZLLL-UHFFFAOYSA-N 240.262 2.800 5 1 BFBF in-vitro Cc1ccc(/C=C/c2ncc([N+](=O)[O-])n2C)cc1 14180779 NCZRWIJIOVVGQF-BQYQJAHWSA-N 243.266 2.807 5 1 BFBF CC(C)CCSC(=O)OCC[N+](C)(C)C 13765280 DOROMHNZYQRRMY-UHFFFAOYSA-N 234.385 2.609 5 1 BFBF C[N+](C)(C)/C=C/c1c[nH]c2ccccc12 13406839 MIZSRJMAMPHCDB-CMDGGOBGSA-N 201.293 2.845 5 1 BFBF COc1cccc([C@H]2C[C@H]2C[N+](C)(C)C)c1 1772577836 OZTVQEDFFAXISJ-GXTWGEPZSA-N 220.336 2.505 5 1 BFBF CC[C@]1(C)C[C@@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1 586887638 GVFWUQJCMXTRLE-PRHODGIISA-N 246.270 2.770 5 1 BFBF O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@H]23)cc1 95571971 MCCJFVMDPHUVBD-NWDGAFQWSA-N 246.266 2.888 5 1 BFBF Cn1c2cccc(=N)c-2cc2ccccc21 377641493 UHPOBXVVPHFNOD-UHFFFAOYSA-N 208.264 2.763 5 1 BFBF CC[N+]1(c2ccccc2)CCSCC1 1772572184 QUFZNEBFILVFNP-UHFFFAOYSA-N 208.350 2.761 5 1 BFBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1N=O 587646713 ILVFSAWWXNDUGY-UHFFFAOYSA-N 205.173 2.782 5 1 BFBF O=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1 13776304 ILYOLSHEQDWRAP-UHFFFAOYSA-N 235.268 2.502 5 1 BFBF COc1cc2c(cc1OC)[C@H]1CCC[N@@+]1(C)CC2 1772575722 RZYDUDCBCBASOC-CJNGLKHVSA-N 248.346 2.541 5 1 BFBF O=c1cc2oc3ccccc3nc-2c2ncccc12 27620374 DPIPSLZPKJCKGY-UHFFFAOYSA-N 248.241 2.841 5 1 BFBF CC(C)C[C@H](O)c1nc2cccc([N+](=O)[O-])c2[nH]1 586902081 XFHYCWUNXZDCAT-JTQLQIEISA-N 249.270 2.551 5 1 BFBF Cn1ncc2ccc3[nH]c4ccccc4c(=O)c3c21 6494537 ROKMKLXPLKHWLZ-UHFFFAOYSA-N 249.273 2.568 5 1 BFBF COc1ccc(OC)c2nc3ccccc3nc12 5125116 XSNGJHHLSHMCND-UHFFFAOYSA-N 240.262 2.800 5 1 BFBF Nc1cc2[nH]ncc2c2c1[nH]c1ccccc12 96906970 HESHIWCWDOLNHO-UHFFFAOYSA-N 222.251 2.780 5 1 BFBF COc1ccc2c(c1)CC[N@@+]1(C)CCC[C@H]21 261511890 MCRLBPYGACBHMK-HUUCEWRRSA-N 218.320 2.533 5 1 BFBF Cc1[nH]c(=O)cc2c1ccc1ccccc12 2487700 FEQMWSZJZRRCTN-UHFFFAOYSA-N 209.248 2.990 5 1 BFBF C[N+](C)(C)[C@H]1CCc2ccc3ccoc3c2C1 1772602390 BHMUJUZQLJUJEX-ZDUSSCGKSA-N 230.331 2.996 5 1 BFBF Cc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 72177358 VYPRWINZZQUWKS-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF Cn1c2cn[nH]c(=O)c2c2ccc3ccccc3c21 1662866 UONMHZZBOZMGFW-UHFFFAOYSA-N 249.273 2.568 5 1 BFBF Cc1cc(=O)oc2c1ccc1ncccc12 474610008 ZBOZYJCZYHYHMH-UHFFFAOYSA-N 211.220 2.650 5 1 BFBF Nc1cccc2c1c(N)nc1ccccc12 169350052 JGCCIQFSCGDGFP-UHFFFAOYSA-N 209.252 2.552 5 1 BFBF Cc1cc2cc3ccccc3cc2c(=O)[nH]1 17224323 OUQRGDPKEWFVAN-UHFFFAOYSA-N 209.248 2.990 5 1 BFBF N=C(N)NCc1c2ccccc2cc2ccccc12 28825487 OQUUXGVCWFDURD-UHFFFAOYSA-N 249.317 2.976 5 1 BFBF Cc1ccc2nc3c4ccccc4c(=O)[nH]c3n2c1 45349769 NESVGLWWFBOVIY-UHFFFAOYSA-N 249.273 2.637 5 1 BFBF OCc1cc(O)c2nc3ccccc3cc2c1 220868995 KJKXFKGBQVVKAX-UHFFFAOYSA-N 225.247 2.586 5 1 BFBF CC[N+]1(CC)CCN(c2cccc(C)c2)CC1 653788975 ONYDGTOFJXVYNL-UHFFFAOYSA-N 233.379 2.672 5 1 BFBF COc1ccc(C[C@@H]2C[N+]3(C)CCC2CC3)cc1 473089373 LIYLEAQLABKWBL-ISXOHVOVSA-N 246.374 2.724 5 1 BFBF CC(C)(C)c1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] 5355715 QUOJAXJCOKSDHL-UHFFFAOYSA-N 246.266 2.679 5 1 BFBF O=C(Nc1cccs1)c1ccc([N+](=O)[O-])o1 95593669 KRULKWGBNUBDDB-UHFFFAOYSA-N 238.224 2.502 5 1 BFBF Cc1cccn2c(=O)c3cccc(Cl)c3nc12 1857747670 GUYSOLSJMOHGTH-UHFFFAOYSA-N 244.681 2.810 5 1 BFBF CCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279950 VUFRBRQSFLQTFE-UHFFFAOYSA-N 219.196 2.934 5 1 BFBF Cc1nnc2sc3cc4ccccc4c-3nn12 72116469 LTCLHHNCPRTEGC-UHFFFAOYSA-N 240.291 2.752 5 1 BFBF COc1ccc2c(=O)c3cc(O)ccc3oc2c1 1772632925 SUPZWIYUVNTNPI-UHFFFAOYSA-N 242.230 2.660 5 1 BFBF Cc1[nH]nc2c1c(=O)[nH]c1cc3ccccc3cc12 28956989 URVQYHFWSXVWGH-UHFFFAOYSA-N 249.273 2.866 5 1 BFBF COc1cccc([C@@H]2C[C@H]2C[N+](C)(C)C)c1 1772577838 OZTVQEDFFAXISJ-JSGCOSHPSA-N 220.336 2.505 5 1 BFBF Cc1ccc2nc3ccc([N+](=O)[O-])cn3c2c1 387487 NAEKWEIVYGPBHT-UHFFFAOYSA-N 227.223 2.704 5 3 BFBF O=[N+]([O-])c1ccc(C=CC(F)(F)F)o1 2356818540 WWJFESWUIVUJLV-UHFFFAOYSA-N 207.107 2.763 5 1 BFBF CNc1ccc2cc3ccccc3nc2c1CO 28022960 QZWLEHNWXOHEQM-UHFFFAOYSA-N 238.290 2.922 5 1 BFBF Cc1ccc2oc(=O)c3cc(N)ccc3c2c1 28359050 WZOQJGOOSNLIJE-UHFFFAOYSA-N 225.247 2.837 5 1 BFBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1-n1ccnc1 587647985 XBYLVCDXPHUBBK-UHFFFAOYSA-N 242.238 2.570 5 1 BFBF Cc1nc2cc3ccccc3cc2c(=O)o1 27546738 KHSZXXNXORNERH-UHFFFAOYSA-N 211.220 2.650 5 1 BFBF O=[N+]([O-])c1cnc(-c2nc3ccccc3[nH]2)s1 142528181 XXHAJKCQSCKWNX-UHFFFAOYSA-N 246.251 2.595 5 1 BFBF Oc1cc2cccc[n+]2c2cc(Cl)ccc12 1647618 YDUKTMBOBFQXDO-UHFFFAOYSA-O 230.674 2.938 5 1 BFBF COc1ccc2ncc3cnccc3c2c1 5126953 CGISPYKSPRFTQV-UHFFFAOYSA-N 210.236 2.792 5 1 BFBF CC[N+](CC)(CC)CCCCCCC(=O)O 84403291 SEJSAZCQWCHZBD-UHFFFAOYSA-O 230.372 2.898 5 1 BFBF CC[C@@]1(C)C[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1 586887640 GVFWUQJCMXTRLE-UFBFGSQYSA-N 246.270 2.770 5 1 BFBF COC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)CCC1 28714362 BWUZPMKOTOLHJN-UHFFFAOYSA-N 247.250 2.705 5 1 BFBF O=[N+]([O-])c1ccccc1CN1[CH]C=CC=C1 2356861850 KGTCWTFKLQINQZ-UHFFFAOYSA-N 215.232 2.642 5 1 BFBF CCC(=O)Oc1cc([N+](C)(C)C)ccc1C 13605088 MNIMLCHZPSYBJD-UHFFFAOYSA-N 222.308 2.507 5 1 BFBF Cc1cc2[nH]c(C3=COCC3)nc2cc1[N+](=O)[O-] 586912568 HNGZGFANEYLCQX-UHFFFAOYSA-N 245.238 2.541 5 1 BFBF Cc1c(O)cc(O)c2c(=O)c3ccccc3oc12 28397536 LETPFDPOVPABGM-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF Cc1ccc2cc3ccc(=O)oc3nc2c1 269819 XONIQQGIBUYBMP-UHFFFAOYSA-N 211.220 2.650 5 1 BFBF CCCCCSC(=O)OCC[N+](C)(C)C 13765276 KDJIRJJIEGFPOG-UHFFFAOYSA-N 234.385 2.753 5 1 BFBF Nc1cc2cccc[n+]2c2c(Cl)cccc12 28086937 PNGZNVIVYSKINL-UHFFFAOYSA-O 229.690 2.814 5 1 BFBF CC(C)(CCC[N+](C)(C)C)N(Cl)Cl 71333871 BFRQPMQYGYHCLF-UHFFFAOYSA-N 228.187 2.861 5 1 BFBF O=c1ccc2nccc3c4ccc(F)cc4n1c23 40979207 QHFNPWGDQLOQIW-UHFFFAOYSA-N 238.221 2.578 5 1 BFBF CC[N+](CCCCC(=O)O)(C(C)C)C(C)C 84385805 UJXLKYANCKNHJU-UHFFFAOYSA-O 230.372 2.895 5 1 BFBF O=c1[nH]ncc2[nH]c3c4ccccc4ccc3c12 5974955 BKASLFBPIRFHMC-UHFFFAOYSA-N 235.246 2.558 5 1 BFBF CC(C)(C)c1cc([N+](=O)[O-])c2ccccc2[n+]1[O-] 5355073 DDDUZASKIDGAFG-UHFFFAOYSA-N 246.266 2.679 5 1 BFBF C1=c2c(c3ccccc3c3ccccc23)=CC1 64624588 BZFTXMNGGSHPNU-UHFFFAOYSA-N 216.283 2.958 5 1 BFBF in-vitro COCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279303 FWIATLATWQFDLA-UHFFFAOYSA-N 249.222 2.560 5 1 BFBF Nc1ccc2c3[nH]c4cc(N)ccc4cc-3nc2c1 102890860 DSXFLAAATSEOFE-UHFFFAOYSA-N 248.289 2.985 5 1 BFBF O=C(c1coc2cc([N+](=O)[O-])ccc12)C(F)F 587279806 BFJUGBYTJHXBRD-UHFFFAOYSA-N 241.149 2.789 5 1 BFBF Cc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2 13652069 QNRVIDFEWYNOAM-UHFFFAOYSA-N 236.271 2.507 5 1 BFBF O=[N+]([O-])c1cnccc1Nc1cccc(F)c1 4457432 NTXSPRJKBTTXPB-UHFFFAOYSA-N 233.202 2.873 5 3 BFBF S=c1nc[nH]c2ccc3ncccc3c12 6045377 ORGWIHCHFFXEAJ-UHFFFAOYSA-N 213.265 2.841 5 1 BFBF Nc1nc2ccccc2c2cccc([N+](=O)[O-])c12 169350046 STWAVKJTJJYRDO-UHFFFAOYSA-N 239.234 2.878 5 1 BFBF Oc1ccc2ncc3cc4c(cc3c2c1)OCO4 338704 DRMSETIEULMMIP-UHFFFAOYSA-N 239.230 2.822 5 1 BFBF c1ccc2c(-c3nnn[nH]3)c3ccccc3nc2c1 95250760 KDFZLHFMOPOTCL-UHFFFAOYSA-N 247.261 2.568 5 1 BFBF COc1ccc2c(c1)c[n+](C)c1ccc(O)cc21 95581604 MTVNNCYGHXELTM-UHFFFAOYSA-O 240.282 2.532 5 1 BFBF Nc1ccc2c(ccc3nc4ncccc4n32)c1 72175056 FBROWTGHNAMZOL-UHFFFAOYSA-N 234.262 2.618 5 1 BFBF COc1cc2c(cc1OC)[C@H]1CCC[N@+]1(C)CC2 1772575723 RZYDUDCBCBASOC-CZUORRHYSA-N 248.346 2.541 5 1 BFBF COc1ccc([N+](=O)[O-])c2c(OC)cccc12 238757743 HSLBDAOCKDCTNA-UHFFFAOYSA-N 233.223 2.765 5 1 BFBF Nc1ccc2c(c1)c(N)nc1ccccc12 169350055 JJPSCSCFJPLPSG-UHFFFAOYSA-N 209.252 2.552 5 1 BFBF CC(C)(Cl)c1nc2cccc([N+](=O)[O-])c2[nH]1 587008165 LDUJKZCPFCZXBK-UHFFFAOYSA-N 239.662 2.945 5 1 BFBF CC1(C)CC([N+](C)(C)C)CC(C)(C)N1Cl 71341290 VAAVGSGMQUAIIX-UHFFFAOYSA-N 233.807 2.868 5 1 BFBF Cc1[nH]c2cccc([N+](=O)[O-])c2c1-n1cccn1 587647940 UUJIISJFCTVUOR-UHFFFAOYSA-N 242.238 2.570 5 1 BFBF [O]n1ccc2c3ccccc3n3c(O)ccc1c23 2356839921 VHBAEXMNCVURIH-UHFFFAOYSA-N 237.238 2.946 5 1 BFBF Cc1c2cnccc2nc2[nH]c3ccncc3c12 5930516 GDVZVLLPMMOFLN-UHFFFAOYSA-N 234.262 2.968 5 1 BFBF c1cc2c3c(cc4nccnc4c3c1)OCC2 72106144 INPNKCRIQHJUDY-UHFFFAOYSA-N 222.247 2.718 5 1 BFBF Cc1ccc2c(N)nc3ccccc3c2n1 169350067 ZXHFXJMJCZTEPI-UHFFFAOYSA-N 209.252 2.674 5 1 BFBF COc1ccc2c(c1)CC[N@+]1(C)CCC[C@H]21 261511889 MCRLBPYGACBHMK-CABCVRRESA-N 218.320 2.533 5 1 BFBF COc1ccc2c(c1)CC[N@@+]1(C)CCC[C@@H]21 1772599809 MCRLBPYGACBHMK-LSDHHAIUSA-N 218.320 2.533 5 1 BFBF COc1cccc2c3ccccc3c[n+](C)c12 1772590975 FPUOPHTXHLZJJX-UHFFFAOYSA-N 224.283 2.826 5 1 BFBF Nc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2 13808485 MLEHSJMTNRGDES-UHFFFAOYSA-N 243.266 2.604 5 1 BFBF COc1ccc2oc3ccccc3c(=O)c2c1O 15118968 LSJLHNKFYMDJIV-UHFFFAOYSA-N 242.230 2.660 5 1 BFBF biogenic O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1 95571973 MCCJFVMDPHUVBD-VXGBXAGGSA-N 246.266 2.888 5 1 BFBF CCCc1c[nH]c2c([N+](=O)[O-])cc3cn[nH]c3c12 96258220 BPAKNMGGDYICAU-UHFFFAOYSA-N 244.254 2.905 5 1 BFBF COc1ccc(O)c2oc3ccccc3c(=O)c12 15118972 YJJLBYXCUDACHR-UHFFFAOYSA-N 242.230 2.660 5 1 BFBF biogenic Cc1cccc2c3nn4cnnc4sc-3cc12 72114369 CZPCFGLFIRSRLA-UHFFFAOYSA-N 240.291 2.752 5 1 BFBF COc1ccc2c(c1)c[n+](C)c1ccccc21 169349269 DNMXAXSLUOKKIU-UHFFFAOYSA-N 224.283 2.826 5 1 BFBF CC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279962 WUFDSOWIAPTOST-UHFFFAOYSA-N 205.169 2.544 5 1 BFBF Nc1[nH]nc2nc3c(ccc4ccccc43)cc12 1857637542 KPDJPPWWQTYBRP-UHFFFAOYSA-N 234.262 2.847 5 1 BFBF Oc1c2nccc-2c(S)nc2ccccc12 101378713 DFHANVMLEFQYPM-UHFFFAOYSA-N 228.276 2.729 5 1 BFBF COc1ccc2c(=O)c3cccc(O)c3oc2c1 95485883 IGEOTHJTYYISJW-UHFFFAOYSA-N 242.230 2.660 5 1 BFBF biogenic,in-vitro Cc1ccn2c(c1)nc1c3ccccc3c(=O)[nH]c12 45388992 JEDKTAGQILYLBM-UHFFFAOYSA-N 249.273 2.637 5 1 BFBF CCCCc1ccc2c(c1)c([N+](=O)[O-])cc[n+]2[O-] 5647527 ZXRKSBGQDZHLKU-UHFFFAOYSA-N 246.266 2.724 5 1 BFBF CC(=O)Oc1cccc2nc3ccccc3nc12 14651261 LIKJIVNHGPBLRY-UHFFFAOYSA-N 238.246 2.708 5 1 BFBF biogenic O=c1c2c3c(cccn3c3cccc(F)c13)CC2 28098462 IWRSKBFBYHNFLF-UHFFFAOYSA-N 239.249 2.690 5 1 BFBF CNc1cc(=O)oc2c1ccc1ccccc12 53296426 MSPCVDCUXMJLBG-UHFFFAOYSA-N 225.247 2.988 5 1 BFBF CC(C)(C)[C@H](N)c1nc2cccc([N+](=O)[O-])c2[nH]1 587258444 CLOUZNBWPWTORY-SNVBAGLBSA-N 248.286 2.517 5 1 BFBF Cc1cc2ccc3oc(=O)ccc3c2cc1O 14490623 VERSQPOOHZJNLF-UHFFFAOYSA-N 226.231 2.960 5 1 BFBF biogenic Nc1cc2cccc[n+]2c2cccc(Cl)c12 1647616 PKRJXCMCCFMTLJ-UHFFFAOYSA-O 229.690 2.814 5 1 BFBF CC[N+](CC)(CC)CCCCCC(=O)O 38525715 VSQDQUVUPXIAHJ-UHFFFAOYSA-O 216.345 2.508 5 1 BFBF Oc1cc2cccc[n+]2c2cccc(Cl)c12 17725 RTLDJHACRZJMMP-UHFFFAOYSA-O 230.674 2.938 5 1 BFBF O=c1oc2ccccc2c2nc3c(cc12)CCC3 98085341 PWZUCZLKBNJKBG-UHFFFAOYSA-N 237.258 2.830 5 1 BFBF Cn1c2cccc3nnc4cccc(c4c32)n1C 1629761 UDHRHFSYUHQIHH-UHFFFAOYSA-N 236.278 2.613 5 1 BFBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-n1ccnc1 587647014 CLKCTNYPOUXWQD-UHFFFAOYSA-N 242.238 2.570 5 1 BFBF CC(C)(Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587007938 IXWOMSFNKFRMOX-UHFFFAOYSA-N 239.662 2.945 5 1 BFBF COc1cc2c(cc1OC)[C@@H]1CCC[N@@+]1(C)CC2 1772575721 RZYDUDCBCBASOC-BBRMVZONSA-N 248.346 2.541 5 1 BFBF C[N+](C)(C)CCOC(=O)Sc1ccccc1 13765291 HPWIOASZEYVSEZ-UHFFFAOYSA-N 240.348 2.622 5 1 BFBF Cc1cc2cc(O)c3c(O)cccc3c2oc1=O 14612971 UYYWTMFSNPFAND-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF Oc1cc2cccc[n+]2c2ccc(Cl)cc12 100991363 JRZQERFSQFVPBH-UHFFFAOYSA-O 230.674 2.938 5 1 BFBF O=[N+]([O-])c1cc2c3ccccc3nc-2c[nH]1 100660580 YZBJLGYBBNTKKL-UHFFFAOYSA-N 213.196 2.576 5 1 BFBF in-vivo O=[N+]([O-])c1ccc(COCC2CCC2)cc1 1857611276 GPWNNGUFONRETI-UHFFFAOYSA-N 221.256 2.912 5 1 BFBF O=[N+]([O-])c1ccc(CSCc2c[nH]cn2)cc1 13758813 WJAXPAQDGMLFRV-UHFFFAOYSA-N 249.295 2.751 5 1 BFBF O=[N+]([O-])c1cc2nc(CC3CC3)[nH]c2cc1F 587959385 MQMGERYQOAPNFY-UHFFFAOYSA-N 235.218 2.563 5 1 BFBF COc1ccc2c[n+](C)c3ccc(O)cc3c2c1 95581936 KDNOFKYTJTZHSG-UHFFFAOYSA-O 240.282 2.532 5 1 BFBF O=[N+]([O-])c1ccc2occ3c2c1CCC3 5812997 MNGPOBLFVWFZTC-UHFFFAOYSA-N 203.197 2.830 5 1 BFBF C[n+]1cc2c3c(ccc2c2ccccc21)OCO3 40846057 SIAYNFAHQRNPNJ-UHFFFAOYSA-N 238.266 2.546 5 1 BFBF Cc1cccn2c1nc1c3ccccc3c(=O)[nH]c12 45358807 CRVJPGRMLNHQLC-UHFFFAOYSA-N 249.273 2.637 5 1 BFBF O=Cc1cc(-c2ccsc2)cc([N+](=O)[O-])c1O 169699625 KVEJKXYUHAZWDR-UHFFFAOYSA-N 249.247 2.841 5 1 BFBF O=[N+]([O-])c1cc2nc(C3CCC3)[nH]c2cc1F 586884506 NZQMHFFRWORXAS-UHFFFAOYSA-N 235.218 2.878 5 1 BFBF CCCn1c(C)cc(=O)c2cc([N+](=O)[O-])ccc21 269761 ABOYQZUFKGZJMS-UHFFFAOYSA-N 246.266 2.628 5 1 BFBF C[N+]1([C@H]2CC[C@@H]3CCC[C@H]2[C@@H]3O)CCCCC1 542432 IMXNJBZKYVFTKA-LJISPDSOSA-N 238.395 2.557 5 1 BFBF On1nnc2c3ccccc3c3ccccc3c21 5948918 IHZPELKKLUAFQF-UHFFFAOYSA-N 235.246 2.975 5 3 BFBF CC(=O)n1cc(C[C@H](C)[N+](=O)[O-])c2ccccc21 621431760 GWFFIFPNYUEHMD-VIFPVBQESA-N 246.266 2.509 5 1 BFBF Cc1cc2nc3ccccc3n2c2nc(N)ccc12 31870820 YZMMEEUYSYZYLT-UHFFFAOYSA-N 248.289 2.926 5 1 BFBF CCC(=O)Oc1ccc(C)c([N+](C)(C)C)c1 13605086 CZVATJJPBCSTOP-UHFFFAOYSA-N 222.308 2.507 5 1 BFBF Nc1cc2cccc[n+]2c2cc(Cl)ccc12 1647617 PMELBOKYEHBOID-UHFFFAOYSA-O 229.690 2.814 5 1 BFBF O=[N+]([O-])c1ccc2c(c1)[S@@](=O)c1ccccc1-2 253960875 BBSNLPXHXFJCJE-KRWDZBQOSA-N 245.259 2.742 5 3 BFBF Cc1ccccc1/C=C/c1ncc([N+](=O)[O-])n1C 40974324 HXWXOBFQDBLXKI-BQYQJAHWSA-N 243.266 2.807 5 1 BFBF COc1nc2ccccc2c(Cl)c1[N+](=O)[O-] 95771604 CMPJJJNDSOTWGL-UHFFFAOYSA-N 238.630 2.805 5 1 BFBF CC[C@]1(C)C[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1 586887639 GVFWUQJCMXTRLE-QPUJVOFHSA-N 246.270 2.770 5 1 BFBF c1ccc2c(c1)ccc1cc(-c3nn[nH]n3)cnc12 169332901 XAXDOLKIOFARQJ-UHFFFAOYSA-N 247.261 2.568 5 1 BFBF C[N+](C)(C)CCc1cccc(OC(F)(F)F)c1 1772607277 KDMIFJXKTGBMOM-UHFFFAOYSA-N 248.268 2.834 5 1 BFBF COc1ccc2c(c1)[C@H]1CCC[N@+]1(C)CC2 1772593298 BHFMYXPEESQZKP-HUUCEWRRSA-N 218.320 2.533 5 1 BFBF CC(C)C[C@H](O)c1nc2ccc([N+](=O)[O-])cc2[nH]1 586901639 UUOOTKKBAHNYLU-NSHDSACASA-N 249.270 2.551 5 1 BFBF C[n+]1cc2ccccc2c2cc(F)ccc21 1772626980 WSFHRMJFALWNSK-UHFFFAOYSA-N 212.247 2.957 5 1 BFBF Cc1nc(Cl)c2scc([N+](=O)[O-])c2n1 1857580570 KENDUSFDTMGOSE-UHFFFAOYSA-N 229.648 2.561 5 1 BFBF COc1cc2nc3ccccc3nc2cc1OC 14651244 YQIADNJBCIVZAI-UHFFFAOYSA-N 240.262 2.800 5 1 BFBF biogenic O=c1ccc2c(Cl)c3ccccc3nc2o1 40422510 CXHXKBWHAWPPRT-UHFFFAOYSA-N 231.638 2.995 5 1 BFBF CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1N 587648057 ZMHVTHHFPWSZNO-UHFFFAOYSA-N 233.271 2.956 5 1 BFBF CC(=O)Oc1ccc2nc3ccccc3nc2c1 14651277 LXKUWIMBVBFPSO-UHFFFAOYSA-N 238.246 2.708 5 1 BFBF biogenic O=[N+]([O-])c1ccc(Cc2cc(O)ccc2O)cc1 34582516 ARFBMVHQTQOFJD-UHFFFAOYSA-N 245.234 2.597 5 1 BFBF O=[N+]([O-])c1ccc2c(c1)[S@](=O)c1ccccc1-2 253960881 BBSNLPXHXFJCJE-QGZVFWFLSA-N 245.259 2.742 5 3 BFBF CC[N+]1(CC)CCN(c2ccc(F)cc2)CC1 653787386 HPIOIXSNKIQAPR-UHFFFAOYSA-N 237.342 2.502 5 1 BFBF CC(=O)n1cc(C[C@@H](C)[N+](=O)[O-])c2ccccc21 621431759 GWFFIFPNYUEHMD-SECBINFHSA-N 246.266 2.509 5 1 BFBF CN1C=C[C](Cc2ccc([N+](=O)[O-])cc2)C=C1 2356853243 PAZCDJKSZCVCTB-UHFFFAOYSA-N 229.259 2.685 5 1 BFBF Cc1c(O)cc2oc3ccccc3c(=O)c2c1O 13838748 WKNDFLNQVKOIBK-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF C[N+](C)(C)CCc1ccc2ccoc2c1 1772582656 GYWKQZUBLIAUNR-UHFFFAOYSA-N 204.293 2.682 5 1 BFBF O=[N+]([O-])c1cc2c(cn1)Cc1ccccc1-2 40848146 GWGZUKOUZDIBRS-UHFFFAOYSA-N 212.208 2.561 5 1 BFBF O=[N+]([O-])c1cccc2cc(Cl)c(O)nc12 1857628861 NXUXFRNYQJFNJB-UHFFFAOYSA-N 224.603 2.502 5 1 BFBF Cc1nc2ccc3ccc(F)cc3c2c(=O)[nH]1 13832478 ZFFOSNYXUVPUEA-UHFFFAOYSA-N 228.226 2.524 5 1 BFBF NC(=O)c1c[nH]c2c1ccc1c3ccccc3[nH]c12 45287886 MXZKCOUOYWSEKW-UHFFFAOYSA-N 249.273 2.901 5 1 BFBF CC[N+](C)(CC)CCCCCCC(=O)O 84385982 VRYDNRURJDEXLC-UHFFFAOYSA-O 216.345 2.508 5 1 BFBF OCc1ccc2nc3c(O)cccc3cc2c1 299868323 ZVRXDSUQYITYNZ-UHFFFAOYSA-N 225.247 2.586 5 1 BFBF O=Cc1cc(-c2cccs2)cc([N+](=O)[O-])c1O 169699563 RZMOISAIMNJGKK-UHFFFAOYSA-N 249.247 2.841 5 1 BFBF C/C=C1\C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C 64539384 KTMPJWDEZWKVAB-KTCFKHIFSA-N 247.250 2.775 5 1 BFBF COc1cccc([C@@H]2C[C@@H]2C[N+](C)(C)C)c1 1772577841 OZTVQEDFFAXISJ-OCCSQVGLSA-N 220.336 2.505 5 1 BFBF Cc1nc2ccc3cc(F)ccc3c2c(=O)[nH]1 13832476 MVYYXOJHBSCPBJ-UHFFFAOYSA-N 228.226 2.524 5 1 BFBF O=c1c2ccccc2sc2cc(O)cc(O)c12 34445371 TVQVSLHCXYDJAJ-UHFFFAOYSA-N 244.271 2.826 5 1 BFBF COc1ccc2c(c1)[C@@H]1CCC[N@@+]1(C)CC2 1772593297 BHFMYXPEESQZKP-GJZGRUSLSA-N 218.320 2.533 5 1 BFBF CC[C@@H](C)CSC(=O)OCC[N+](C)(C)C 13765285 LNGSRVIEJNXEND-SNVBAGLBSA-N 234.385 2.609 5 1 BFBF Nc1c2c(nc3ccc([N+](=O)[O-])cc13)CCCC2 13808483 AJQFTXAZPPOZGU-UHFFFAOYSA-N 243.266 2.604 5 1 BFBF COc1cccc2c1C[C@@H](C[N+](C)(C)C)CC2 1772601823 QNBLOLGHUZBWEO-LBPRGKRZSA-N 234.363 2.506 5 1 BFBF O=c1c2ccccc2oc2ccc3c(c12)OCO3 15118966 FFZOJIXJAMHBEG-UHFFFAOYSA-N 240.214 2.675 5 1 BFBF biogenic,in-vitro O=c1cc2ccccn2c2c(F)cccc12 28096933 YQZHUOXQQLLXDX-UHFFFAOYSA-N 213.211 2.592 5 1 BFBF COc1ccc2c(c1)c1ccccc1c[n+]2C 95583070 XTONLSGSIQJBLB-UHFFFAOYSA-N 224.283 2.826 5 1 BFBF CCn1c2cccc(=O)c-2nc2ccccc21 5248024 VEXMPPYJYMDVOH-UHFFFAOYSA-N 224.263 2.521 5 1 BFBF O=C(c1coc2cc([N+](=O)[O-])ccc12)C1CC1 587280245 PKLOEUXJQDMSGE-UHFFFAOYSA-N 231.207 2.934 5 1 BFBF O=c1c2ccc(Cl)cc2nc2ccccn12 33936577 MEGBFUMMENNTJY-UHFFFAOYSA-N 230.654 2.501 5 1 BFBF Cc1cccc2nc3c4ccccc4c(=O)[nH]c3n12 45348102 HTKOKKOVQKATLA-UHFFFAOYSA-N 249.273 2.637 5 1 BFBF CCC(=O)c1ccc(C=C[N+](=O)[O-])cc1 2356833339 PYGHXQGZDZWMNB-UHFFFAOYSA-N 205.213 2.527 5 1 BFBF Cc1cc2c3ccccc3n3c(=O)ccc(n1)c23 35855485 RKIVKCXKGXYVNA-UHFFFAOYSA-N 234.258 2.747 5 1 BFBF Cc1cc(=O)c2nccc3c4ccccc4n1c23 14615074 BIXLYYZXKISBEN-UHFFFAOYSA-N 234.258 2.747 5 1 BFBF biogenic Cc1c(O)ccc2c1oc(=O)c1cc(O)ccc12 28571560 JVSYWKIVBHXUKB-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF in-vivo Cn1c([N+](=O)[O-])cnc1/C=C/c1cccc(F)c1 14180771 IAVBNHUDXMKSHN-AATRIKPKSA-N 247.229 2.638 5 1 BFBF COc1cccc([C@H]2C[C@@H]2C[N+](C)(C)C)c1 1772577842 OZTVQEDFFAXISJ-TZMCWYRMSA-N 220.336 2.505 5 1 BFBF CC[N+]1(CC)CCN(c2ccccc2C)CC1 653802040 MIYBITUSVUHKFO-UHFFFAOYSA-N 233.379 2.672 5 1 BFBF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-n1cccn1 587647006 CCYIGRRTHZICMU-UHFFFAOYSA-N 242.238 2.570 5 1 BFBF Cc1ccc(O)c2c(=O)c3ccccc3[nH]c12 58602904 DSDYTOBICLMNQT-UHFFFAOYSA-N 225.247 2.695 5 1 BFBF Cn1c2ccccc2c(=O)c2ccc(F)cc21 12474208 PEQUCGZUTJUQFW-UHFFFAOYSA-N 227.238 2.831 5 3 BFBF CC1(CCC[N+]23CCC(CC2)CC3)N=N1 84804737 LDFVPBSJIZUVCN-UHFFFAOYSA-N 208.329 2.579 5 1 BFBF CC[C@@]1(C)C[C@@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1 586888299 INWUDUMRWMMXEQ-KRTXAFLBSA-N 246.270 2.770 5 1 BFBF C[N+](C)(C)[C@@H]1CCc2ccc3ccoc3c2C1 1772602389 BHMUJUZQLJUJEX-CYBMUJFWSA-N 230.331 2.996 5 1 BFBF COc1cccc2c(=O)c3c(O)cccc3oc12 15118976 NJTOSCMFMNLPNQ-UHFFFAOYSA-N 242.230 2.660 5 1 BFBF biogenic CC[N+]1(CC)CCN(c2cccc(F)c2)CC1 653787366 GLRFLLPARRXAGW-UHFFFAOYSA-N 237.342 2.502 5 1 BFBF Oc1cnc2c(ccc3cc4c(cc32)OCO4)c1 14489954 NKZCRLAOZWABNB-UHFFFAOYSA-N 239.230 2.822 5 1 BFBF biogenic CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1N 587647015 CNTVLEBXYFSEBJ-UHFFFAOYSA-N 233.271 2.956 5 1 BFBF O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)o1 6578388 PXGDGKMFVWLDMY-UHFFFAOYSA-N 248.263 2.975 5 1 BFBF COc1ccc(C[C@H]2C[N+]3(C)CCC2CC3)cc1 473089372 LIYLEAQLABKWBL-CKDBGZEDSA-N 246.374 2.724 5 1 BFBF O=c1[nH]c2ccccc2n2cc3ccccc3c12 29051920 SCMIDKNBCPXKLK-UHFFFAOYSA-N 234.258 2.934 5 1 BFBF O=c1cc2ccccn2c2ccc(F)cc12 28100063 VWWPQRFTPFCIDS-UHFFFAOYSA-N 213.211 2.592 5 1 BFBF CCCCCn1nc2cccc([N+](=O)[O-])c2n1 1772593998 AFZIJWWSZTXXFF-UHFFFAOYSA-N 234.259 2.530 5 1 BFBF CCCCCn1c(N)nc2c([N+](=O)[O-])cccc21 299831895 OSVBDIJRGAPFJE-UHFFFAOYSA-N 248.286 2.717 5 1 BFBF Cc1ccn2c(=O)c3cccc(Cl)c3nc2c1 1857748770 QVGMFDIDAPGKGJ-UHFFFAOYSA-N 244.681 2.810 5 1 BFBF CC[C@H](C)CSC(=O)OCC[N+](C)(C)C 13765287 LNGSRVIEJNXEND-JTQLQIEISA-N 234.385 2.609 5 1 BFBF O=[N+]([O-])c1[nH]cnc1/C=C/c1cccc(F)c1 1857543736 RWUGDIBBLCDONA-SNAWJCMRSA-N 233.202 2.627 5 1 BFBF O=[N+]([O-])c1ccc(SCCc2c[nH]cn2)cc1 13758811 RWLWVYSDKSPMJP-UHFFFAOYSA-N 249.295 2.653 5 1 BFBF C[N+]12CCC(c3ccccc3)(CC1)CC2 34778370 NLFVIAKWFMGLAU-UHFFFAOYSA-N 202.321 2.569 5 1 BFBF O=C(O)c1oc2ccc([N+](=O)[O-])c3c2c1CCC3 5811596 MYYIPSBHCWZHEN-UHFFFAOYSA-N 247.206 2.528 5 1 BFBF CCCCCCn1nc2cccc([N+](=O)[O-])c2n1 1772584303 FFGDUQXQEIMMEA-UHFFFAOYSA-N 248.286 2.920 5 1 BFBF O=[N+]([O-])c1ccccc1-c1nc2ncccc2[nH]1 28770051 FWPWJMXDSWDKDK-UHFFFAOYSA-N 240.222 2.533 5 1 BFBF C[N+](C)([O-])CCc1c[nH]c2ccc(Cl)cc12 71331760 ITGFEXARMVHCGJ-UHFFFAOYSA-N 238.718 2.938 5 1 BFBF CC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-] 1636818 QCKHFQJCBHDFOJ-UHFFFAOYSA-N 223.296 2.581 5 1 BFBF COc1ccc2c(c1)[C@H]1CCC[N@@+]1(C)CC2 1772593296 BHFMYXPEESQZKP-CABCVRRESA-N 218.320 2.533 5 1 BFBF C[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1 2391789 JIBZSTPMDKSJOX-UHFFFAOYSA-N 232.225 2.628 5 1 BFBF COc1ccc2c(c1)[C@@H]1CCC[N@+]1(C)CC2 1772593299 BHFMYXPEESQZKP-LSDHHAIUSA-N 218.320 2.533 5 1 BFBF CC(=O)Nc1cc2cccnc2c2ncccc12 53683165 AAJXINSCZMZERD-UHFFFAOYSA-N 237.262 2.741 5 1 BFBF in-vivo CC[C@@H](O)C[N+]1(C)CCC(c2ccccc2)CC1 28239547 OKBFMJPYDMYYTA-AQFXKWCLSA-N 248.390 2.782 5 1 BFBF Nc1nc2ccccc2c2cc([N+](=O)[O-])ccc12 169350048 ZJDXJUUJRXOBSZ-UHFFFAOYSA-N 239.234 2.878 5 1 BFBF O=c1c2cccc(Cl)c2nc2ccccn12 1857630735 IMTKKZFGGCXVCS-UHFFFAOYSA-N 230.654 2.501 5 1 BFBF COc1cc2c(cc1OC)[C@@H]1CCC[N@+]1(C)CC2 1772575724 RZYDUDCBCBASOC-XJKSGUPXSA-N 248.346 2.541 5 1 BFBF COc1cccc2c1C[C@H](C[N+](C)(C)C)CC2 1772601822 QNBLOLGHUZBWEO-GFCCVEGCSA-N 234.363 2.506 5 1 BFBF O=c1cc2oc3ccccc3nc-2c2cnccc12 27560419 HJLKHZLXAIVNPC-UHFFFAOYSA-N 248.241 2.841 5 1 BFBF Nc1cc2[nH]ncc2c2c1ncc1ccccc12 299824300 BBQHUYUAUGFKRG-UHFFFAOYSA-N 234.262 2.847 5 1 BFBF Cn1c([N+](=O)[O-])cnc1/C=C/c1cccs1 14180713 XWLIWFBPFIZKCJ-SNAWJCMRSA-N 235.268 2.560 5 1 BFBF O=c1cc2oc3ccccc3nc-2c2ccncc12 27561053 QVNPTBSWFGGDNZ-UHFFFAOYSA-N 248.241 2.841 5 1 BFBF Cc1ccn2c(c1)nc1nc3ccccc3nc12 1629271 OTZHQSYUHGJWSQ-UHFFFAOYSA-N 234.262 2.739 5 1 BFBF CC[C@]1(C)C[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1 586888298 INWUDUMRWMMXEQ-JVXZTZIISA-N 246.270 2.770 5 1 BFBF Cc1cc(O)cc2oc(=O)c3c(O)cccc3c12 13374743 SQMDOLRXKSZMDC-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF biogenic O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1 95571972 MCCJFVMDPHUVBD-NEPJUHHUSA-N 246.266 2.888 5 1 BFBF Cn1c([N+](=O)[O-])cnc1/C=C/c1ccsc1 14180787 PMISHSOTVGJZHL-NSCUHMNNSA-N 235.268 2.560 5 1 BFBF COc1ccc(C)c2[nH]c3ccccc3c(=O)c12 58582848 RJLFAXJBQYHBOF-UHFFFAOYSA-N 239.274 2.998 5 1 BFBF CCCCCCn1nnc2c([N+](=O)[O-])cccc21 1772605551 NMBJNJREMUMNEE-UHFFFAOYSA-N 248.286 2.920 5 1 BFBF Cc1c(O)ccc2c1c(=O)oc1cc(O)ccc12 28571855 UQGMRVBIHYSKJN-UHFFFAOYSA-N 242.230 2.666 5 1 BFBF in-vivo COc1cccc2c1CC[C@@H](C[N+](C)(C)C)C2 1772607838 MIHKXJMBTWDFID-GFCCVEGCSA-N 234.363 2.506 5 1 BFBF O=c1c2ccccc2oc2cc3c(cc12)OCO3 15119040 FOINFNBKTYKBJH-UHFFFAOYSA-N 240.214 2.675 5 1 BFBF biogenic Nc1nc2ccccc2c2ccc([N+](=O)[O-])cc12 169350047 VKIRTDJTCNBLME-UHFFFAOYSA-N 239.234 2.878 5 1 BFBF CSc1c[nH]c2c(ccc3cnccc32)c1=O 63298586 CFBADDSSFSYJPF-UHFFFAOYSA-N 242.303 2.798 5 1 BFBF