smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc2ccc3c(O)ccc4ccc1c2c43 38788726 BVDKRJLKWHAGMW-UHFFFAOYSA-N 248.281 4.298 5 40 BIBB in-man c1ccc2c(c1)oc1c3cccnc3ccc21 4523030 YYLXIKOGXPENGS-UHFFFAOYSA-N 219.243 4.134 5 40 BIBB Nc1cc2ccccc2c2c1[nH]c1ccccc12 225752227 MJWLWNQTAIRBPI-UHFFFAOYSA-N 232.286 4.057 5 40 BIBB COc1ccc2ccc3ccccc3c2c1 2539177 IWFZIMFGSBQXLX-UHFFFAOYSA-N 208.260 4.002 5 40 BIBB Cc1cc(Cl)nc2c1ccc1ccccc12 1701655 VLMGKKNZLLTOGT-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB Cc1ccc2c[n+]3cc4ccccc4cc3cc2c1 1564582 GNFGIRQEIHKRHI-UHFFFAOYSA-N 244.317 4.040 5 40 BIBB CCC[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 2124397 CGYUYEBIDCVBHC-NAVMLSPISA-N 248.434 4.286 5 40 BIBB C[C@@H](CCN)c1ccc2c(ccc3ccccc32)c1 225752630 IFOIIOFQXPIPEH-ZDUSSCGKSA-N 249.357 4.445 5 40 BIBB COCCc1c2ccccc2cc2ccccc12 1720927 WYABBOLKADPFQD-UHFFFAOYSA-N 236.314 4.182 5 40 BIBB O=C(O)/C=C/c1cc2ccccc2c2ccccc12 1577092 GBCYQLRBIJCAHQ-MDZDMXLPSA-N 248.281 4.091 5 40 BIBB CCC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2099728 UVEPGFNBMMUMQG-NAVMLSPISA-N 248.434 4.286 5 40 BIBB Fc1cccc2c1ccc1ccnc(Cl)c12 1857794190 MHTJRRJVDOHFQA-UHFFFAOYSA-N 231.657 4.181 5 40 BIBB COc1ccc2c(ccc3ccccc32)c1 1718036 YADAXXOIUVJLTH-UHFFFAOYSA-N 208.260 4.002 5 40 BIBB CC(C)NCc1c2ccccc2cc2ccccc12 60806110 XEXRSILFHUZWBG-UHFFFAOYSA-N 249.357 4.491 5 40 BIBB Cc1ccc2ccc3c4ccccc4ccc3[n+]2c1 1702787 JGGHZFWNDICVOH-UHFFFAOYSA-N 244.317 4.040 5 40 BIBB Clc1ccc2ccc3ccccc3c2n1 1567223 ZPWUKMUZAAYNRZ-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB Cc1ccc2[nH]c3cc4ccncc4cc3c2c1 1664483 YBIIHKMMSVFMLF-UHFFFAOYSA-N 232.286 4.178 5 40 BIBB CCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 252460176 CGYUYEBIDCVBHC-BMGDILEWSA-N 248.434 4.286 5 40 BIBB biogenic CCCC[C@H](CC)CSC[N+](C)(CC)CC 1568279 MKWDDPLYVLNBIK-AWEZNQCLSA-N 246.484 4.380 5 40 BIBB COc1ccc2cc3cc(OC)ccc3cc2c1 1561819 QCFQYVMTVPXVKG-UHFFFAOYSA-N 238.286 4.010 5 40 BIBB Cc1cc2c(cc1[N+](=O)[O-])C(C)(C)CCC2(C)C 1758678 KUXVNYLIMHYPOE-UHFFFAOYSA-N 247.338 4.252 5 40 BIBB COc1ccc2ccc3ccc(OC)cc3c2c1 32263856 FSOLYWGGLXQAMC-UHFFFAOYSA-N 238.286 4.010 5 40 BIBB O=[N+]([O-])c1cc2c3c(cccc3c1)-c1ccccc1-2 1853875 VBCBFNMZBHKVQN-UHFFFAOYSA-N 247.253 4.395 5 40 BIBB Cc1c2ccncc2cc2c3ccccc3n(C)c12 1727091 ZZAMZQSWMYKBGD-UHFFFAOYSA-N 246.313 4.188 5 40 BIBB CC/C(=C/c1ccc(C(C)(C)C)cc1)[N+](=O)[O-] 5459049 KPHAISJWZZJSQV-RAXLEYEMSA-N 233.311 4.012 5 40 BIBB S=c1[nH]c2ccccc2c2ccccc12 157625 NCIDEKDUBRWLJO-UHFFFAOYSA-N 211.289 4.051 5 40 BIBB Clc1ccnc2c1ccc1ccccc12 2583873 DAUXSUVIIQJLPT-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB Cc1cc(C(C)(C)C)c([N+](=O)[O-])c2c1CC2(C)C 346038 AZEKSMZFMJADLI-UHFFFAOYSA-N 247.338 4.034 5 40 BIBB N#[N+]c1ccc2ccc3ccccc3c2c1 5086069 JWOFCAKYGBOBGE-UHFFFAOYSA-N 205.240 4.478 5 40 BIBB O=C1Cc2cc3cccc4ccc5ccc1c2c5c43 2383333 SWEWVKNBZYILAE-UHFFFAOYSA-N 242.277 4.323 5 40 BIBB O=CNc1ccc2ccc3cccc4ccc1c2c34 5553326 YRRFNWAQLGOASH-UHFFFAOYSA-N 245.281 4.152 5 40 BIBB Clc1ccc2nc3ccccc3cc2c1 5011613 NDAXYJIUSLEMIY-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB Cn1c2cc3ccccc3c-2cc2ccccc21 1688996 VMSTUPSUMJBRGU-UHFFFAOYSA-N 231.298 4.436 5 40 BIBB O=[N+]([O-])c1cccc(Oc2ccc(Cl)cc2)c1 137500004 XXDVWHYRZNCZRR-UHFFFAOYSA-N 249.653 4.041 5 40 BIBB CCCC[n+]1c2ccccc2cc2ccccc21 7159399 BJIPKJPGNKDLJZ-UHFFFAOYSA-N 236.338 4.081 5 40 BIBB C[C@H](N)c1c2ccccc2cc2ccccc12 3705464 RZLKNOOWSHXPRB-NSHDSACASA-N 221.303 4.013 5 40 BIBB O=Cc1ccc2ccc3c(O)ccc4ccc1c2c43 1857793105 KIVLIYSJTXCSOX-UHFFFAOYSA-N 246.265 4.102 5 40 BIBB Cc1cc(Cl)c2c(ccc3ccccc32)n1 482099 IZVQHCCAASQAQE-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB CCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 1280356 UVEPGFNBMMUMQG-ZGRMHCKUSA-N 248.434 4.286 5 40 BIBB O=c1c2ccccc2ccc2sc(Cl)cc12 39245958 SKFVIWRZGYKYEO-UHFFFAOYSA-N 246.718 4.068 5 40 BIBB O=C(O)/C=C\c1c2ccccc2cc2ccccc12 16891793 VQEMICCPCDGMGE-KTKRTIGZSA-N 248.281 4.091 5 40 BIBB CCC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 245232385 UVEPGFNBMMUMQG-JLSDUUJJSA-N 248.434 4.286 5 40 BIBB Cc1nc2c(ccc3ccccc32)c(C)c1C 970366 HFSGFWFRCPJMHY-UHFFFAOYSA-N 221.303 4.313 5 40 BIBB CCCC[C@@H](CC)CSC[N+](C)(CC)CC 6379580 MKWDDPLYVLNBIK-CQSZACIVSA-N 246.484 4.380 5 40 BIBB CCCNCc1c2ccccc2cc2ccccc12 60815316 OMPWTBZAWCPZBW-UHFFFAOYSA-N 249.357 4.493 5 40 BIBB O=[N+]([O-])c1ccccc1-c1cccc2ccccc12 1706124 WWKCGWQJBPFVIG-UHFFFAOYSA-N 249.269 4.415 5 40 BIBB COc1ccc2c(c1)[nH]c1c3ccccc3ccc21 242495975 GWLLPWCTTQVXOV-UHFFFAOYSA-N 247.297 4.483 5 40 BIBB Clc1cccc2ccc3cccnc3c12 13284004 LZXNQQKOJXXPLL-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB O=[N+]([O-])c1ccc2cc(-c3ccccc3)ccc2c1 71256832 QOOAQFXMTSWCME-UHFFFAOYSA-N 249.269 4.415 5 40 BIBB Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1C 482289 OZSVRVYLRLYMIQ-UHFFFAOYSA-N 243.262 4.004 5 40 BIBB Oc1cccc2c1ccc1c3ccccc3[nH]c21 2539134 RTGIEALKCFMLAB-UHFFFAOYSA-N 233.270 4.180 5 40 BIBB O=[N+]([O-])/C=C/c1cc2ccccc2c2ccccc12 17020811 KBPMDLZIYNESQD-MDZDMXLPSA-N 249.269 4.240 5 40 BIBB Cc1cc2cccc3cc(C)c4ccc1n4c23 3847077 LPBWKGSYAICQKO-UHFFFAOYSA-N 219.287 4.300 5 40 BIBB biogenic CC[C@H](N)c1ccc2cc3ccccc3cc2c1 1690152857 SIQWZKPSJZCHNZ-KRWDZBQOSA-N 235.330 4.403 5 40 BIBB CCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4026408 CGYUYEBIDCVBHC-ZGRMHCKUSA-N 248.434 4.286 5 40 BIBB O=C(O)c1cc2ccc3cccc4ccc(c1)c2c34 262160 JOPBIBGSCKPRBR-UHFFFAOYSA-N 246.265 4.282 5 40 BIBB biogenic O=c1c2ccccc2sc2cccc(Cl)c12 4105087 YNSNJGRCQCDRDM-UHFFFAOYSA-N 246.718 4.068 5 40 BIBB Cc1c2ccccc2c([N+](=O)[O-])c2ccccc12 2539126 FMIFGOKEBFQCGG-UHFFFAOYSA-N 237.258 4.210 5 40 BIBB c1ccc2c(c1)ccc1ccc3ocnc3c12 1597192 WQPSOFUZBLSRCC-UHFFFAOYSA-N 219.243 4.134 5 40 BIBB O=[N+]([O-])c1ccc(-c2ccccc2)c2ccccc12 6116708 MVBHZXAIUULKTA-UHFFFAOYSA-N 249.269 4.415 5 40 BIBB Cc1cccc2cc3c(ccc4ccccc43)c[n+]12 1713655 KWKOYIAXJVOVLI-UHFFFAOYSA-N 244.317 4.040 5 40 BIBB O=[N+]([O-])c1ccc(Cl)c2c(Cl)csc12 228936878 XXPNIESDELVERU-UHFFFAOYSA-N 248.090 4.116 5 40 BIBB CCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 4026407 CGYUYEBIDCVBHC-OMOCGIRRSA-N 248.434 4.286 5 40 BIBB CCCC[n+]1cccc2c3ccccc3ccc21 3158372 KTFIUPTVKXOUAH-UHFFFAOYSA-N 236.338 4.081 5 40 BIBB C[N+](C)(Cc1ccccc1)c1ccc(Cl)cc1 1686784 KNYZWDUPDFQGEQ-UHFFFAOYSA-N 246.761 4.107 5 40 BIBB COc1cccc2c(Cl)c3ccccc3nc12 16228300 MMLKZYVOSAHXFR-UHFFFAOYSA-N 243.693 4.050 5 40 BIBB c1ccc2c(c1)c1ccccc1c1ocnc21 3098735 PLISCLCAPDULCQ-UHFFFAOYSA-N 219.243 4.134 5 40 BIBB Cc1ncc(Cl)c2cc3ccccc3cc12 1567224 ZUJPTVPBAPJVLH-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB O=[N+]([O-])/C=C\c1cc2ccccc2c2ccccc12 4994650 KBPMDLZIYNESQD-KTKRTIGZSA-N 249.269 4.240 5 40 BIBB Cc1cc(Cl)c2cc3ccccc3cc2n1 506191 GKASXJNGYJWOFO-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB COc1ccc(OC)c2cc3ccccc3cc12 1697899 YCTBFSAWJWMRGO-UHFFFAOYSA-N 238.286 4.010 5 40 BIBB in-vivo CC(C)C[C@H]1CCC[C@H](CC(C)C)[N+]1(C)C 4195865 VLROLXIBDWOYFH-HUUCEWRRSA-N 226.428 4.076 5 40 BIBB Sc1c2ccccc2cc2ccccc12 1653872 CTUXILQBEJGEAT-UHFFFAOYSA-N 210.301 4.282 5 40 BIBB Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(C)c1 78692041 SDUJYGGYMUUEKN-UHFFFAOYSA-N 243.262 4.004 5 40 BIBB O=c1c2ccccc2oc2c1ccc1ccccc12 25496773 IIEFLOYQNMSGDX-UHFFFAOYSA-N 246.265 4.099 5 40 BIBB COc1cccc2c1ccc1ccccc12 967827 ONMKCYMMGBIVPT-UHFFFAOYSA-N 208.260 4.002 5 40 BIBB biogenic,in-man Nc1cc2ccc(Cl)cc2c2ccccc12 225751044 PGBPIMUTNWSSGQ-UHFFFAOYSA-N 227.694 4.229 5 40 BIBB Nc1cc2ccc3cccc4ccc(c1)c2c34 5162196 MFUFBSLEAGDECJ-UHFFFAOYSA-N 217.271 4.166 5 40 BIBB biogenic c1ccc2c(c1)c1ccccc1c1c[nH]cc21 85221238 SHNNRQRIBNWMNI-UHFFFAOYSA-N 217.271 4.474 5 40 BIBB CCC[C@H]1CC[C@@]2(C)C3=C(CCC3)CC[N+]2(C)C1 2099725 UVEPGFNBMMUMQG-LNJPMGEZSA-N 248.434 4.286 5 40 BIBB c1ccc2c(c1)oc1cc3[nH]ccc3cc12 4023736 CEDQNXDXMSURRT-UHFFFAOYSA-N 207.232 4.067 5 40 BIBB biogenic NCc1c2ccccc2c(Cl)c2ccccc12 44249305 HPBNFNAAAHQGNY-UHFFFAOYSA-N 241.721 4.105 5 40 BIBB Clc1cc2cccnc2c2ccccc12 385612 WQBLWZFTPZJGRR-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB CC(=O)Nc1c(C)ccc2cc3ccccc3cc12 3844877 OTUVZPSCZIFMLT-UHFFFAOYSA-N 249.313 4.260 5 40 BIBB biogenic O=[p+]1oc2ccccc2c2ccccc21 38322227 DWSWCPPGLRSPIT-UHFFFAOYSA-N 215.168 4.328 5 40 BIBB Clc1ccc2nc3cc(Cl)ccc3nc2c1 3843437 NWAQHIWGPITNGK-UHFFFAOYSA-N 249.100 4.090 5 40 BIBB biogenic c1cc2c3c(c1)ccc1cccc(c13)COC2 1600019 PIRVKHNLWWDSNM-UHFFFAOYSA-N 220.271 4.023 5 40 BIBB c1ccc2c(c1)ccn1c3ccccc3cc21 3160457 NHJPXGYCHHDLDD-UHFFFAOYSA-N 217.271 4.246 5 40 BIBB CC(C)(C)[C@@H]1CC=C([N+]2(C)CCCCC2)CC1 1087385 SMBJXTXPFDKFNV-CQSZACIVSA-N 236.423 4.347 5 40 BIBB O=[N+]([O-])c1ccc2c(c1)oc1ccc(Cl)cc12 4705908 NXKWQSCYUQXASN-UHFFFAOYSA-N 247.637 4.148 5 40 BIBB O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34 2031090 MAZCGYFIOOIVHE-UHFFFAOYSA-N 247.253 4.492 5 40 BIBB in-vitro O=C(O)/C=C/c1c2ccccc2cc2ccccc12 1641227 VQEMICCPCDGMGE-MDZDMXLPSA-N 248.281 4.091 5 40 BIBB Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[N+](=O)[O-] 345424 UCVSJXYHULELEZ-UHFFFAOYSA-N 249.354 4.498 5 40 BIBB Cc1c2ccc3ccccc3c2cc2cccc[n+]12 1847340 HLCNFNLWBWLOMI-UHFFFAOYSA-N 244.317 4.040 5 40 BIBB Cc1cc2[nH]c3c4ccccc4ncc3c2cc1C 386960 ZBPLPEDXBIATNN-UHFFFAOYSA-N 246.313 4.486 5 40 BIBB O=C(O)/C=C\c1cc2ccccc2c2ccccc12 16891522 GBCYQLRBIJCAHQ-KTKRTIGZSA-N 248.281 4.091 5 40 BIBB Cc1ccc2nc3ccccc3c(Cl)c2c1 8390513 MAFSCEBEIDYRAH-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB Cc1cc(C)c2c(ccc3ccccc32)n1 13285406 TXCVRHZUZDGWBJ-UHFFFAOYSA-N 207.276 4.005 5 40 BIBB CCC[C@@H]1CC[C@@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 245232384 UVEPGFNBMMUMQG-FHLIZLRMSA-N 248.434 4.286 5 40 BIBB Cc1cc2c3ccccc3c3ccccc3c2nn1 1704512 QRVKVYYUWPILSD-UHFFFAOYSA-N 244.297 4.245 5 40 BIBB O=[N+]([O-])c1c(-c2ccccc2)ccc2ccccc12 1720492 GCKBNOUMDCESHB-UHFFFAOYSA-N 249.269 4.415 5 40 BIBB CC1=C(C)[N+](C)(C)c2ccc3ccccc3c21 95931972 KLZHTUQDYMNXKU-UHFFFAOYSA-N 224.327 4.171 5 40 BIBB C[C@@H](N)c1c2ccccc2cc2ccccc12 3705465 RZLKNOOWSHXPRB-LLVKDONJSA-N 221.303 4.013 5 40 BIBB COc1ccc2c(ccc3c4ccccc4[nH]c23)c1 38880976 YHTWDUXFJSVHGM-UHFFFAOYSA-N 247.297 4.483 5 40 BIBB S=c1c2ccccc2oc2ccccc12 4077508 VKLOKHJKPPJQMM-UHFFFAOYSA-N 212.273 4.315 5 40 BIBB biogenic CC(C)(C)[C@H]1CC=C([N+]2(C)CCCCC2)CC1 1087386 SMBJXTXPFDKFNV-AWEZNQCLSA-N 236.423 4.347 5 40 BIBB Cc1c2ccccc2c(C)c2cnccc12 1761893 TUBXKMHHPIEHMQ-UHFFFAOYSA-N 207.276 4.005 5 40 BIBB O=[N+]([O-])c1cc2ccccc2cc1-c1ccccc1 150050417 QBINDVOBMNKCIL-UHFFFAOYSA-N 249.269 4.415 5 40 BIBB Cc1c2ccccc2nc2c1oc1cc(O)ccc12 7778771 GGUDEBVCPAKUHC-UHFFFAOYSA-N 249.269 4.148 5 40 BIBB C[C@H](CCN)c1ccc2c(ccc3ccccc32)c1 225752656 IFOIIOFQXPIPEH-CYBMUJFWSA-N 249.357 4.445 5 40 BIBB CCC[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 247633363 CGYUYEBIDCVBHC-JLSDUUJJSA-N 248.434 4.286 5 40 BIBB Cc1cccc2cc3cccc(C)c3nc12 4743527 PBHLPNNLGFOKEQ-UHFFFAOYSA-N 207.276 4.005 5 40 BIBB Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 6069236 ZIXGXMMUKPLXBB-UHFFFAOYSA-N 246.313 4.486 5 40 BIBB biogenic,in-vitro c1ccc2c(c1)ccc1c([C@@H]3CO3)cccc12 1702447 GTYGZFVLXMDIGA-INIZCTEOSA-N 220.271 4.064 5 40 BIBB Oc1ccc2c(c1)c1ccccc1c1ncccc21 1577086 VYEUJEAFNLIZNN-UHFFFAOYSA-N 245.281 4.247 5 40 BIBB Clc1c2ccccc2cc2cccnc12 13207968 UQJOOEPGSRMVJJ-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB CCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 247633366 CGYUYEBIDCVBHC-OLMNPRSZSA-N 248.434 4.286 5 40 BIBB biogenic CCC[C@H]1C[C@@]2(C)C3=C(CCCC3)CC[N+]2(C)C1 2124396 CGYUYEBIDCVBHC-LNJPMGEZSA-N 248.434 4.286 5 40 BIBB Cc1ccc[n+]2c1ccc1c3ccccc3ccc12 1702786 GNGXJHRIAQFVFU-UHFFFAOYSA-N 244.317 4.040 5 40 BIBB CCCc1c2ccccc2nc2ccccc12 4661579 ZSGMOQYDNJRFDX-UHFFFAOYSA-N 221.303 4.341 5 40 BIBB O=[N+]([O-])c1cc2cc(Cl)c3ccccc3c2o1 1574603 WVCSZHKCUSISON-UHFFFAOYSA-N 247.637 4.148 5 40 BIBB Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 83198 DLQBSTSAXPLSIP-UHFFFAOYSA-N 245.303 4.054 5 40 BIBB Cc1nc2c(Cl)cccc2c2ccccc12 1581054 OXCIIXLYGHOVCC-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB CSc1nc2ccccc2c2ccccc12 1873167 LPAMJYKDHPCCAI-UHFFFAOYSA-N 225.316 4.110 5 40 BIBB Cc1ccc2c(N)cc3cccc(C)c3c2c1 225751009 XWOQCJGIQUIBLX-UHFFFAOYSA-N 221.303 4.192 5 40 BIBB Cc1c(C[N+](C)(C)C)cc(C(C)C)cc1C(C)C 1664085 CHHOOPARQLUYAE-UHFFFAOYSA-N 248.434 4.448 5 40 BIBB Cc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1 17128821 UBQLCQJBQYBLHV-SREVYHEPSA-N 239.274 4.074 5 40 BIBB Cc1cc2ccc3ccccc3c2cc1CN(C)C 1248494 SHHGHUVUBNVWJE-UHFFFAOYSA-N 249.357 4.363 5 40 BIBB CCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N+]2(C)C1 4023393 UVEPGFNBMMUMQG-OMOCGIRRSA-N 248.434 4.286 5 40 BIBB c1ccc2c(c1)[nH]c1c3ccccc3oc21 2547626 ZYZIFFMSPJVFOX-UHFFFAOYSA-N 207.232 4.067 5 40 BIBB O=[N+]([O-])c1ccc(-c2coc3ccccc23)cc1 35294 GZALFUARUODUPK-UHFFFAOYSA-N 239.230 4.008 5 40 BIBB COc1c2ccccc2cc2ccccc12 1712097 DVRKZTKTNYRYLF-UHFFFAOYSA-N 208.260 4.002 5 40 BIBB Cc1ccc(Oc2ccc(C)cc2[N+](=O)[O-])cc1 1617602 GAELYEOYUVALJL-UHFFFAOYSA-N 243.262 4.004 5 40 BIBB Cc1ccc(C)c2c(=O)c3ccccc3sc12 4143818 LJNGVJDUUJJAOH-UHFFFAOYSA-N 240.327 4.032 5 40 BIBB CC(C)(C)c1cc2ccccc2cc1[N+](=O)[O-] 146596265 AEPMJQXEPRKPLJ-UHFFFAOYSA-N 229.279 4.046 5 40 BIBB Cc1nccc2cc3[nH]c4ccccc4c3cc12 1726591 NAFCMTKQACGNRU-UHFFFAOYSA-N 232.286 4.178 5 40 BIBB CCC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 247633368 CGYUYEBIDCVBHC-ZTFGCOKTSA-N 248.434 4.286 5 40 BIBB biogenic Clc1ccc2cc3ccccc3nc2c1 5162849 CDYHLSZWYIWBBO-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB Oc1c(Cl)c2ccccc2c2ccccc12 1683335 FESDGGYDNJWQPR-UHFFFAOYSA-N 228.678 4.352 5 40 BIBB CC[N+]1(CC)Cc2cc3ccc(C)cc3cc2C1 1251111 LAEFHWJXQCQXIQ-UHFFFAOYSA-N 240.370 4.018 5 40 BIBB C[N+]1(C)Cc2cc3ccc4ccccc4c3cc2C1 2294929 UJZKMAXAXBMHRA-UHFFFAOYSA-N 248.349 4.083 5 40 BIBB CCC[C@@H]1C[C@@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1 247633361 CGYUYEBIDCVBHC-FHLIZLRMSA-N 248.434 4.286 5 40 BIBB Cc1cc2c3ccccc3ccc2[n+]2ccccc12 1702785 SPMOGQXFLYYBLE-UHFFFAOYSA-N 244.317 4.040 5 40 BIBB Cc1cc(Cl)nc2ccc3ccccc3c12 158293 ODLDDNSPXICDEB-UHFFFAOYSA-N 227.694 4.350 5 40 BIBB Clc1cccc2cc3ccccc3nc12 5162866 JJCXZGRKDRKMPT-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB Cc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2)c1 2039389 KEOPWKJOJXPFCA-UHFFFAOYSA-N 243.262 4.004 5 40 BIBB biogenic Cc1c2cnccc2c(C)c2c1[nH]c1ccccc12 1667753 JSYJDIUYIWEOMO-UHFFFAOYSA-N 246.313 4.486 5 40 BIBB O=[N+]([O-])c1ccc(Oc2ccccc2)c(Cl)c1 1664513 ZIDYALDTDUSPFJ-UHFFFAOYSA-N 249.653 4.041 5 40 BIBB Clc1cccc2c1ccc1cccnc12 584640116 AFWMPSBCFMELDX-UHFFFAOYSA-N 213.667 4.041 5 40 BIBB CCC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1 252460177 CGYUYEBIDCVBHC-QGTPRVQTSA-N 248.434 4.286 5 40 BIBB biogenic c1ccc2c(c1)oc1cc3ccncc3cc12 4990433 HWKSPPWEMLSRBD-UHFFFAOYSA-N 219.243 4.134 5 40 BIBB c1ccc2c(c1)ccc1c([C@H]3CO3)cccc12 5179604 GTYGZFVLXMDIGA-MRXNPFEDSA-N 220.271 4.064 5 40 BIBB Nc1ccc2cc(Cl)c3ccccc3c2c1 1676771 RLUNIPLHUTUOKK-UHFFFAOYSA-N 227.694 4.229 5 40 BIBB Cc1c2ccncc2cc2c1[nH]c1ccccc12 13283118 IWBSLSHNIIOYRW-UHFFFAOYSA-N 232.286 4.178 5 40 BIBB