smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)[C@@]1(/N=N/c2ccc(C)cc2)N=C1C 103186876 LWJFCVJYPMTLGJ-XROPSADXSA-N 215.256 2.839 10 1 BFCF O=C1c2ccsc2C(=O)c2c(F)cccc21 653693455 SMWZXOCDHZCBQW-UHFFFAOYSA-N 232.235 2.663 10 1 BFCF [N-]=[N+]=NCc1cc(=O)n(-c2ccccc2)s1 40423453 QTEUWDORXPSOTI-UHFFFAOYSA-N 232.268 2.709 10 1 BFCF Oc1cccc(C/N=N/c2nc(O)cs2)c1 169723084 AIJDVZNBHNJGLD-ACCUITESSA-N 235.268 2.838 10 1 BFCF Cc1cc2sc(-c3cn[nH]c3N)nc2cc1F 114399492 ZNQDQBQRNRBYST-UHFFFAOYSA-N 248.286 2.716 10 1 BFCF C[C@@H]1N(C)[C@H]2CCC[C@@]1(c1ccc(O)c(O)c1)C2 100053078 ZTFQJPZZCAZWFC-ITDIGPHOSA-N 247.338 2.612 10 1 BFCF Oc1cc2ccc3cc(O)c(O)cc3c2cc1O 14650941 CGLAXEZXIRQOBS-UHFFFAOYSA-N 242.230 2.815 10 1 BFCF biogenic CC(C)=C(C)OC(=O)/C=C/c1ccc(O)c(O)c1 26266772 HGBFCTNOLUGVEH-FNORWQNLSA-N 248.278 2.968 10 1 BFCF CC(C)=CCOC(=O)C=Cc1ccc(O)c(O)c1 2356599973 TTYOHMFLCXENHR-UHFFFAOYSA-N 248.278 2.620 10 1 BFCF CCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@H]21 113367873 QNTHISXMXJPIAS-DGCLKSJQSA-N 247.338 2.612 10 1 BFCF CCCCCCOC(=O)c1ccc(O)c(O)c1 27317801 ATZUNQLLBJVVAJ-UHFFFAOYSA-N 238.283 2.835 10 1 BFCF C[C@H]1N(C)[C@H]2CCC[C@@]1(c1ccc(O)c(O)c1)C2 100053081 ZTFQJPZZCAZWFC-IFUGULHKSA-N 247.338 2.612 10 1 BFCF Oc1ccc2oc(-c3cccc(O)c3O)nc2c1 13583636 XVMUZRUUMXAORF-UHFFFAOYSA-N 243.218 2.612 10 1 BFCF in-vivo COc1cccc(/N=N/[C@@]2(C(C)=O)N=C2C)c1 103186865 WCLXWRCYLYNUOH-TZFAWSOVSA-N 231.255 2.539 10 1 BFCF Oc1cc(O)cc(/N=N/c2ccc(O)cc2O)c1 95557945 CHDLCWUOLDGEGL-BUHFOSPRSA-N 246.222 2.924 10 1 BFCF CC(=O)[C@@]1(/N=N/c2ccccc2C)N=C1C 103186868 WRGRXFXVRZNJQO-XROPSADXSA-N 215.256 2.839 10 1 BFCF CCN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21 113369748 QNTHISXMXJPIAS-YPMHNXCESA-N 247.338 2.612 10 1 BFCF CN1Cc2c(O)cccc2[C@@H](c2ccccc2)C1 95563112 AUOGWJKRNSZLMZ-CQSZACIVSA-N 239.318 2.970 10 1 BFCF C/C=C(\C)COC(=O)/C=C/c1ccc(O)c(O)c1 140728100 JQOPZEVLBYDIEB-JJUFPRCNSA-N 248.278 2.620 10 1 BFCF Oc1ccc2nc(-c3cccc(O)c3O)oc2c1 13583600 MRXLNZKXLFWEGB-UHFFFAOYSA-N 243.218 2.612 10 1 BFCF in-vivo CC(=O)[C@]1(/N=N/c2ccccc2C)N=C1C 103186867 WRGRXFXVRZNJQO-TZFAWSOVSA-N 215.256 2.839 10 1 BFCF CCc1coc2c1C(=O)C(=O)c1ccccc1-2 1772646084 KPTPKSVVJTUKFM-UHFFFAOYSA-N 226.231 2.888 10 1 BFCF COc1cccc2c1C(=[N+]=[N-])c1ccccc1-2 34406530 SICLYKQNZBCAJS-UHFFFAOYSA-N 222.247 2.743 10 1 BFCF CC(C)=CCc1c(C)cc(O)c(O)c1O 1911581738 YZLBZAROGZWTOS-UHFFFAOYSA-N 208.257 2.621 10 1 BFCF CCCCSC(=S)NCc1ccncc1 169327307 QUQMPSAEDDZGAR-UHFFFAOYSA-N 240.397 2.989 10 1 BFCF CC(C)=CCc1cc(/C=C/C(=O)O)cc(O)c1O 15114981 JVQIELYQOZIVPK-GQCTYLIASA-N 248.278 2.704 10 1 BFCF in-vitro OCc1ccc(/C=C\c2ccc(O)c(O)c2)cc1 28823005 MOPNRRIRKWSIQS-RJRFIUFISA-N 242.274 2.761 10 1 BFCF [N-]=[N+]=NCc1csn(-c2ccccc2)c1=O 40421327 PCXKEQLWIKTHCG-UHFFFAOYSA-N 232.268 2.709 10 1 BFCF CCCCN(CC)CCc1ccc(O)c(O)c1 169323500 BDSRFJQFTGSSKT-UHFFFAOYSA-N 237.343 2.762 10 1 BFCF CC(=O)[C@]1(/N=N/c2ccc(C)cc2)N=C1C 103186874 LWJFCVJYPMTLGJ-TZFAWSOVSA-N 215.256 2.839 10 1 BFCF Oc1ccc(C/N=N\c2ccccn2)cc1O 169721399 PGZXOCBYQGPIAK-PFONDFGASA-N 229.239 2.777 10 1 BFCF CCCN(CCC)C1Cc2cc(O)c(O)cc2C1 29227050 DMICYLPRQALHCV-UHFFFAOYSA-N 249.354 2.687 10 1 BFCF Cc1cc(C)c2c(c1)N[C@@H](C(=O)O)[C@@H]1CC=C[C@@H]21 104244496 OGVRZBLIJMLYFQ-JTNHKYCSSA-N 243.306 2.842 10 1 BFCF CC1(C)OC(=O)C(/N=N\c2ccccc2)=C(O)O1 102376077 FQWITVPLFMXCSI-YPKPFQOOSA-N 248.238 2.807 10 1 BFCF CN(C)/N=N/c1cccc2c(O)nccc12 1772622737 ULZQAIIQCLOAJW-BUHFOSPRSA-N 216.244 2.501 10 1 BFCF CCN1CCC[C@@H]2c3cc(O)c(O)cc3CC[C@H]21 27554305 HZAAJDDBQZSSNJ-DGCLKSJQSA-N 247.338 2.612 10 1 BFCF C[C@H]1O[C@@H]2c3ccccc3C(=O)C(=O)[C@@H]2C1(C)C 238747543 VICDYVFJMQPAHD-FDLBOYPASA-N 244.290 2.554 10 1 BFCF Nc1ccc(/N=N\c2ccccc2O)c(N)c1 102724248 BMTKGYFAPSWLDE-NXVVXOECSA-N 228.255 2.972 10 1 BFCF COc1ccc2c(c1)C(=O)c1c(C)ccnc1-2 143764895 MUQJPWNUSOKDRO-UHFFFAOYSA-N 225.247 2.610 10 1 BFCF Cc1coc2c1C(=O)C(=O)c1ccccc1-2 1613930 DUCWGVDQQLUJTG-UHFFFAOYSA-N 212.204 2.634 10 1 BFCF O=C1c2ccccc2-c2nnc3c(c21)CCCC3 13743551 MNNBYUNXKZDPLL-UHFFFAOYSA-N 236.274 2.567 10 1 BFCF Oc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1 13583603 QSWPVNMCVFYCHT-UHFFFAOYSA-N 243.218 2.612 10 1 BFCF in-vivo Oc1ccc(C/N=N/c2nc(O)cs2)cc1 169723078 WFWCAYYKRGASDR-ACCUITESSA-N 235.268 2.838 10 1 BFCF CCN1CCC[C@H]2c3cc(O)c(O)cc3CC[C@H]21 253687112 HZAAJDDBQZSSNJ-WCQYABFASA-N 247.338 2.612 10 1 BFCF O=c1[nH][nH]cc1/N=N/c1ccccc1Cl 169723205 FQUGFWPFTMCUQS-OUKQBFOZSA-N 222.635 2.772 10 1 BFCF CCCCCN(C)/N=N/c1ccc(C(N)=O)cc1 27995435 ZIRHOHGXPVKDPK-FOCLMDBBSA-N 248.330 2.906 10 1 BFCF CN(C)[C@@H]1CCc2ccc3c(ccn3C)c2C1 27723498 NAXFIQAYQGLLAZ-GFCCVEGCSA-N 228.339 2.597 10 1 BFCF CN(C)C(=S)/N=N/c1[nH]c2ccccc2c1O 101858835 OWBQGZHQCUBQSR-BUHFOSPRSA-N 248.311 2.804 10 1 BFCF Oc1cc(O)cc(C=Cc2cccc(O)c2O)c1 2356406742 FYGGMKPYZVKINC-UHFFFAOYSA-N 244.246 2.679 10 1 BFCF Oc1cc(CCc2ccccc2)cc(O)c1O 14652549 IXCDMVAMUUBIMY-UHFFFAOYSA-N 230.263 2.589 10 1 BFCF Oc1cc2c(c(-c3ccccc3)c1O)COCC2 95617918 VRLJYLQPMSKUMO-UHFFFAOYSA-N 242.274 2.838 10 1 BFCF endogenous,in-man CC(=O)[C@@]1(/N=N/c2cccc(C)c2)N=C1C 103186872 VFJYRGCTVNEZIZ-XROPSADXSA-N 215.256 2.839 10 1 BFCF Oc1cccc(C=Cc2ccc(O)c(O)c2)c1 2356393712 QNVSXXGDAPORNA-UHFFFAOYSA-N 228.247 2.974 10 1 BFCF CC(=O)[C@]1(/N=N/c2cccc(C)c2)N=C1C 103186870 VFJYRGCTVNEZIZ-TZFAWSOVSA-N 215.256 2.839 10 1 BFCF COc1cccc(/N=N/[C@]2(C(C)=O)N=C2C)c1 103186863 WCLXWRCYLYNUOH-XROPSADXSA-N 231.255 2.539 10 1 BFCF CC(=O)[C@]1(/N=N/c2ccccc2)N=C1C 103186842 XCJYCDKBILIEAX-JKJHPVACSA-N 201.229 2.530 10 1 BFCF CC(C)(C)c1cc(=O)c2cc(O)c(O)cc2o1 28875430 ZQWUTROGYWCKJU-UHFFFAOYSA-N 234.251 2.502 10 1 BFCF Oc1cc(C=Cc2ccccc2)cc(O)c1O 2356540738 IYWFOPPYQUEKHN-UHFFFAOYSA-N 228.247 2.974 10 1 BFCF Cc1cc(C)c2c(c1)N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 104244492 OGVRZBLIJMLYFQ-UHIISALHSA-N 243.306 2.842 10 1 BFCF COc1ccc(/N=N/c2c(C)n[nH]c2O)cc1 101490380 OGYRNVQTRPIILW-BUHFOSPRSA-N 232.243 2.848 10 1 BFCF Cc1n[nH]c(O)c1/N=N/c1ccc(F)cc1 101844473 MQZIHSLPSGLZPI-BUHFOSPRSA-N 220.207 2.978 10 1 BFCF CN(C)C(=S)/N=N\c1[nH]c2ccccc2c1O 13121662 OWBQGZHQCUBQSR-YPKPFQOOSA-N 248.311 2.804 10 1 BFCF COC(=O)/C(=C/c1ccc(OC)cc1)CN=[N+]=[N-] 95564313 LWBTZNATOCAQHB-JXMROGBWSA-N 247.254 2.562 10 1 BFCF Cc1ccc2[nH]c(O)c(N=NC(N)=S)c2c1 261160402 QSUCWNNIVUZPCI-UHFFFAOYSA-N 234.284 2.509 10 1 BFCF Oc1cccc(/C=C\c2cccc(O)c2O)c1O 209748596 MEDJQKYZJJLLGE-FPLPWBNLSA-N 244.246 2.679 10 1 BFCF Cc1ccc2c(c1)C(=O)C(=O)c1c(C)coc1-2 136899360 KZAISZDOZCGISJ-UHFFFAOYSA-N 226.231 2.942 10 1 BFCF CN(C)/N=N/c1ccc(C(N)=O)cc1C(C)(C)C 169315448 YJPVXBLTCSOPHY-FOCLMDBBSA-N 248.330 2.643 10 1 BFCF COc1cccc2c1C(=O)c1sccc1C2=O 26168378 GPXMMGSLTKJRPG-UHFFFAOYSA-N 244.271 2.532 10 1 BFCF Oc1cccc(CCc2ccc(O)c(O)c2)c1 14987 MQQDBIDWEUBGQA-UHFFFAOYSA-N 230.263 2.589 10 1 BFCF biogenic CC(C)N(C)C[C@@H]1CCCc2cc(O)c(O)cc21 27870495 TYCIMICTULFILN-LBPRGKRZSA-N 249.354 2.858 10 1 BFCF C[C@@H]1O[C@H]2c3ccccc3C(=O)C(=O)[C@@H]2C1(C)C 2356691725 VICDYVFJMQPAHD-PSEJXSGSSA-N 244.290 2.554 10 1 BFCF COc1cccc2c1C(=O)c1c(C)ccnc1-2 6523332 XJYCZKIEBZXJSK-UHFFFAOYSA-N 225.247 2.610 10 1 BFCF biogenic CCCCCCC(=O)c1cc(O)c(O)c(O)c1 33878415 LJPMCPHSTVMALD-UHFFFAOYSA-N 238.283 2.957 10 1 BFCF COc1cccc(CCc2ccc(O)c(O)c2)c1 13340854 YUVBDEAQIYNGSK-UHFFFAOYSA-N 244.290 2.892 10 1 BFCF biogenic Cc1c(/[N+]([O-])=N/C#N)c(-c2cccs2)nn1C 71341321 QNUGLQZUHIQRNJ-QINSGFPZSA-N 247.283 2.532 10 1 BFCF Oc1c(CN2CCCC2)ccc2cccnc12 1653587 XEUNNZKWRRZAIL-UHFFFAOYSA-N 228.295 2.536 10 1 BFCF CCc1ccc(CN2CCCCC2)c(O)c1 473090775 AGQBZCDWZWOZGS-UHFFFAOYSA-N 219.328 2.941 10 1 BFCF Oc1cccc(/C=C/c2ccc(O)c(O)c2)c1 12153825 QNVSXXGDAPORNA-SNAWJCMRSA-N 228.247 2.974 10 1 BFCF CCCCC1C(=O)c2ccccc2C1=O 100793209 FXRJEONGOSCQDS-UHFFFAOYSA-N 202.253 2.872 10 1 BFCF Oc1cc2cc(-c3cccnc3)cnc2cc1O 13737716 QQQXEUOUDIWAIJ-UHFFFAOYSA-N 238.246 2.708 10 1 BFCF in-vivo Oc1ccc(-c2nc3ccccc3o2)cc1O 28964680 QLQHGVABFSONLC-UHFFFAOYSA-N 227.219 2.906 10 1 BFCF CCOC(=O)c1ccc(/N=N/N(C)CC)cc1 169323190 GEXCTBYRRNCRBR-BUHFOSPRSA-N 235.287 2.814 10 1 BFCF CS/C(=C\c1cccc[n+]1C)N1CCCCC1 27715598 QDQCXIHDMNAIDC-UHFFFAOYSA-N 249.403 2.658 10 1 BFCF O=C1C(=O)[C@@H](c2ccccc2)Nc2ccccc21 957719113 XKGAXAMGJTZUHC-CYBMUJFWSA-N 237.258 2.605 10 1 BFCF O=C1c2ccccc2C2=NCCc3cccc1c32 32296486 SWXXZNFUWOJCOC-UHFFFAOYSA-N 233.270 2.625 10 1 BFCF COc1ccc2c(c1)-c1nccc(C)c1C2=O 6523331 FXQOMUALCSLULJ-UHFFFAOYSA-N 225.247 2.610 10 1 BFCF biogenic CC(C)NC[C@@H]1CCCc2c1ccc(O)c2O 29208271 TYFSFKDRNAFNQF-JTQLQIEISA-N 235.327 2.516 10 1 BFCF [N-]=[N+]=NCCCCCCc1nc2cnncc2[nH]1 587260055 MYEHGYMNOJUIKP-UHFFFAOYSA-N 245.290 2.766 10 1 BFCF Cc1ccc2c(c1)-c1occ(C)c1C(=O)C2=O 136899294 ZCLRRSIMQWVFJC-UHFFFAOYSA-N 226.231 2.942 10 1 BFCF COC(=O)c1ccc(/N=N\N2CCCCC2)cc1 101464555 OIPWDACWYKEMBI-PFONDFGASA-N 247.298 2.958 10 1 BFCF Cc1cccnc1NCc1ccc(F)cc1O 621430387 SZTSXDLBJSKRST-UHFFFAOYSA-N 232.258 2.847 10 1 BFCF COc1ccccc1/N=N/[C@]1(C(C)=O)N=C1C 103186858 ZGTCEOHETOQIMH-XROPSADXSA-N 231.255 2.539 10 1 BFCF Oc1cccc(/C=C/c2cccc(O)c2O)c1O 13377866 MEDJQKYZJJLLGE-BQYQJAHWSA-N 244.246 2.679 10 1 BFCF CCN(CC)/N=N\c1n[nH]c2nc(C)cc(C)c12 101124763 ZEEOXIOHEVEEGV-MSUUIHNZSA-N 246.318 2.915 10 1 BFCF CN(C)[C@H]1CCc2ccc3c(ccn3C)c2C1 27723504 NAXFIQAYQGLLAZ-LBPRGKRZSA-N 228.339 2.597 10 1 BFCF Cc1ccc2c(c1O)C(=O)c1sccc1C2=O 299831778 FKKIZWNQXVGRGX-UHFFFAOYSA-N 244.271 2.538 10 1 BFCF C[C@@H]1O[C@@H]2c3ccccc3C(=O)C(=O)[C@H]2C1(C)C 2356691724 VICDYVFJMQPAHD-OLXJLDBKSA-N 244.290 2.554 10 1 BFCF COc1cccc2c1C(=O)c1ccsc1C2=O 26163423 YWVIGKCIUIXJNY-UHFFFAOYSA-N 244.271 2.532 10 1 BFCF Nc1[nH]nc(O)c1/N=N\c1cccc(Cl)c1 13123084 AJECZIHJOITQNZ-SEYXRHQNSA-N 237.650 2.766 10 1 BFCF CC(=O)C[C@@H](O)c1ccc(CN=[N+]=[N-])cc1 2178317144 KRCQAEWNEMMZDJ-LLVKDONJSA-N 219.244 2.509 10 1 BFCF CC=C(C)COC(=O)C=Cc1ccc(O)c(O)c1 2356384497 JQOPZEVLBYDIEB-UHFFFAOYSA-N 248.278 2.620 10 1 BFCF O=C(O)c1ccc(/N=N\N2CCCCC2)cc1 101466083 CFUGLPMQZIPTCI-YPKPFQOOSA-N 233.271 2.869 10 1 BFCF CCN(CC)C[C@@H]1CCCc2c1ccc(O)c2O 29203121 OWFYHUNHZKANBP-NSHDSACASA-N 249.354 2.860 10 1 BFCF [N-]=[N+]=NCCCCCCc1nc2cncnc2[nH]1 587259950 KCHGFXMKRMPSFY-UHFFFAOYSA-N 245.290 2.766 10 1 BFCF Oc1ccc2c(O)c3c(O)c(O)ccc3cc2c1 238759094 FHFMOTUPKSRGLE-UHFFFAOYSA-N 242.230 2.815 10 1 BFCF CCN(CC)c1ccc(/C=C(\C)C(=O)O)c(O)c1 31417519 JAEWDFYDSACHDN-CSKARUKUSA-N 249.310 2.726 10 1 BFCF in-vivo CN(C)C(=S)N=Nc1[nH]c2ccccc2c1O 299813238 OWBQGZHQCUBQSR-UHFFFAOYSA-N 248.311 2.804 10 1 BFCF Cc1cc(/C=C/c2ccc(O)c(O)c2)on1 299866648 PHHHVINZTNUDHG-DUXPYHPUSA-N 217.224 2.565 10 1 BFCF CC(C)N(C)C[C@H]1CCCc2cc(O)c(O)cc21 27870501 TYCIMICTULFILN-GFCCVEGCSA-N 249.354 2.858 10 1 BFCF CC(C)NC[C@H]1CCCc2c1ccc(O)c2O 29208274 TYFSFKDRNAFNQF-SNVBAGLBSA-N 235.327 2.516 10 1 BFCF COc1ccc(-c2cc(O)c(O)c(OC)c2)cc1 6018468 BCYQEHKFVLNFOS-UHFFFAOYSA-N 246.262 2.782 10 1 BFCF biogenic Cc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 13116821 QYUJXIHOGIEIGB-KWBADKCTSA-N 229.279 2.533 10 1 BFCF Cc1ccc2c(c1C)N[C@@H](C(=O)O)[C@@H]1CC=C[C@@H]21 103967232 UORZCPZFZNBVDZ-JTNHKYCSSA-N 243.306 2.842 10 1 BFCF Oc1ccc(-c2cnc3ccccc3n2)cc1O 5127393 OSQWIPUUIRXSRB-UHFFFAOYSA-N 238.246 2.708 10 1 BFCF Oc1ccc(CCc2ccc(O)c(O)c2)cc1 13340862 HPRNXGQVPZPZNM-UHFFFAOYSA-N 230.263 2.589 10 1 BFCF biogenic Oc1ccc(CCc2ccc(F)cc2)c(O)c1O 64447227 VBGJSVZUKFPNNE-UHFFFAOYSA-N 248.253 2.728 10 1 BFCF O=C1CC(c2cccc3ccccc23)CC1=O 1857757474 IZDULGAQVPUUJM-UHFFFAOYSA-N 224.259 2.855 10 1 BFCF Oc1cc2cc(-c3ccncc3)cnc2cc1O 12352637 PWPSIWFFYVGDHO-UHFFFAOYSA-N 238.246 2.708 10 1 BFCF in-vivo O=C1c2ccccc2C(=O)C1(F)c1ccccc1 28759014 WODHYLKBRMKQDN-UHFFFAOYSA-N 240.233 2.931 10 1 BFCF O=c1[nH]ncc(/N=N/Cc2ccccc2)c1Cl 169694006 BYLHDQCUECQQDQ-FYWRMAATSA-N 248.673 2.707 10 1 BFCF COc1ccc(/N=N\c2c(O)n[nH]c2C)cc1 13523587 OGYRNVQTRPIILW-YPKPFQOOSA-N 232.243 2.848 10 1 BFCF CCOC(=O)/N=N/C(=O)Nc1ccc(F)cc1 28948510 IHXQCHUZCQBQNH-BUHFOSPRSA-N 239.206 2.966 10 1 BFCF Oc1ccc(/N=N/c2ccc(O)cc2O)c(O)c1 169310749 VGAKRTYIMTWFLK-BUHFOSPRSA-N 246.222 2.924 10 1 BFCF Cc1cc(C)c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 13632933 AUAYMJLUZNBPQT-MJVIPROJSA-N 243.306 2.842 10 1 BFCF CCN1CCC[C@@H]2c3cc(O)c(O)cc3CC[C@@H]21 27554454 HZAAJDDBQZSSNJ-YPMHNXCESA-N 247.338 2.612 10 1 BFCF CN(C)c1ccc(-c2cc3nccnc3[nH]2)cc1 13492959 MCWHFEZTUZXKFF-UHFFFAOYSA-N 238.294 2.691 10 1 BFCF Cc1ccc(/N=N/c2cc(=O)[nH]c(O)n2)cc1C 18191748 IUARPJOOFZMFQC-FOCLMDBBSA-N 244.254 2.508 10 1 BFCF CCCCCN(C)CCc1ccc(O)c(O)c1 169318207 TVSYDSAFFVIUGM-UHFFFAOYSA-N 237.343 2.762 10 1 BFCF Oc1ccc(CCc2ccccc2)cc1O 14651804 FWNKAFFEXJNPFM-UHFFFAOYSA-N 214.264 2.883 10 1 BFCF biogenic CC(=O)c1cc2c(o1)-c1ccccc1C(=O)C2=O 1857629976 JIZAAICVOLXFOE-UHFFFAOYSA-N 240.214 2.528 10 1 BFCF Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1C 13435945 HCOAEOICJKIPGI-UHFFFAOYSA-N 246.262 2.874 10 1 BFCF CC[C@@]1(N=[N+]=[N-])C(=O)Nc2cc(C)ccc2C1=O 73370950 GPVUBNJBWIMRFQ-LBPRGKRZSA-N 244.254 2.589 10 1 BFCF Cc1cccc2c1C(=O)c1occ(C)c1C2=O 216895693 KDZGUTPFGZCSAJ-UHFFFAOYSA-N 226.231 2.672 10 1 BFCF O=[N+]([O-])c1ccc(/N=N\c2ncc[nH]2)cc1 102673175 HSQDXMYVPAIJNW-SEYXRHQNSA-N 217.188 2.733 10 1 BFCF Nc1cccc(/N=[N+](/[O-])c2cccc(N)c2)c1 100456379 DJGYNCWNFYWANE-FOCLMDBBSA-N 228.255 2.777 10 1 BFCF Cc1nn(C)c(-c2cccs2)c1/[N+]([O-])=N/C#N 71333890 FSDFEIYUTNUOFD-QINSGFPZSA-N 247.283 2.532 10 1 BFCF Oc1ccc(C/N=N\c2ccccn2)c(O)c1 169721386 JDLFPGFHVKJCJI-PFONDFGASA-N 229.239 2.777 10 1 BFCF Cc1ccc2c(C(=O)O)c(O)c(O)c(C)c2c1 13435942 FHHJESSFWGDUOG-UHFFFAOYSA-N 232.235 2.566 10 1 BFCF Cc1[nH]nc(O)c1/N=N\c1ccc(F)cc1 18188425 MQZIHSLPSGLZPI-YPKPFQOOSA-N 220.207 2.978 10 1 BFCF CCCNC[C@@H]1CCCc2cc(O)c(O)cc21 27893972 IRJVZEQFDLBQSJ-NSHDSACASA-N 235.327 2.517 10 1 BFCF CCN(CC)C[C@H]1CCCc2c1ccc(O)c2O 29203126 OWFYHUNHZKANBP-LLVKDONJSA-N 249.354 2.860 10 1 BFCF CC1(C)OC(=O)C(/N=N/c2ccccc2)=C(O)O1 101645013 FQWITVPLFMXCSI-BUHFOSPRSA-N 248.238 2.807 10 1 BFCF Oc1ccc(CCc2cccc(O)c2O)cc1 13340828 QHHYUBDPORTKFI-UHFFFAOYSA-N 230.263 2.589 10 1 BFCF biogenic Cc1cc(C)c2[nH]c(O)c(N=NC(N)=S)c2c1 261108274 HTDJZMISNHTPTM-UHFFFAOYSA-N 248.311 2.818 10 1 BFCF COc1cc(O)cc(-c2cc(O)c(O)cc2C)c1 206404357 NCTRHBFZGHYHRN-UHFFFAOYSA-N 246.262 2.787 10 1 BFCF Oc1cccc(Nc2ccccc2)c1O 73241394 ZNKLACXCGOFVBZ-UHFFFAOYSA-N 201.225 2.841 10 1 BFCF CCCCN1CCC[C@H]1Cc1ccc(O)c(O)c1 26468945 KPEGJUMHLTXVJK-ZDUSSCGKSA-N 249.354 2.905 10 1 BFCF O=C(O)C(=S)Cc1ccc(Cl)c(Cl)c1 238745860 BABPZAXOCZIOFR-UHFFFAOYSA-N 249.118 2.990 10 1 BFCF O=C1NC(=S)/C(=C/c2cccc(F)c2)S1 43021369 LNOBHIPFNCYSMR-YVMONPNESA-N 239.296 2.950 10 1 BFCF CC1(C)CC[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 33832918 QVKVZFPTZFLMOU-FZMZJTMJSA-N 244.290 2.639 10 1 BFCF biogenic,in-vitro [N-]=[N+]=NCCCCCCc1nc2ncc[nH]c-2n1 587260257 OQWNEUIPQDHPMA-UHFFFAOYSA-N 245.290 2.718 10 1 BFCF OCc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 28823000 MOPNRRIRKWSIQS-DAFODLJHSA-N 242.274 2.761 10 1 BFCF CCCSC(=S)NCc1ccncc1 169327306 INVFZKKBDGREGW-UHFFFAOYSA-N 226.370 2.599 10 1 BFCF Oc1cc(O)cc(/C=C/c2cccc(O)c2O)c1 13340250 FYGGMKPYZVKINC-SNAWJCMRSA-N 244.246 2.679 10 1 BFCF CN(C)c1ccc(C=Cc2cnccn2)cc1 1857622449 XSDKZBVEJBPEMZ-UHFFFAOYSA-N 225.295 2.713 10 1 BFCF COc1ccccc1/N=N\c1c(C)n[nH]c1O 102754721 NRCCLBAIQUIZDX-YPKPFQOOSA-N 232.243 2.848 10 1 BFCF CC[C@@H](O)C/N=N/C1=C(O)C(C)(C)OC1(C)C 27550829 BOHGRLNUBGGVJZ-RFHJULCJSA-N 242.319 2.567 10 1 BFCF CC[C@H](O)C/N=N/C1=C(O)C(C)(C)OC1(C)C 27550832 BOHGRLNUBGGVJZ-XTOMJFGFSA-N 242.319 2.567 10 1 BFCF CCN(CC)C[C@@H]1CCCc2cc(O)c(O)cc21 27901131 IYILPDWAILDBBO-LBPRGKRZSA-N 249.354 2.860 10 1 BFCF C/C=C(\C)COC(=O)/C=C\c1ccc(O)c(O)c1 140727743 JQOPZEVLBYDIEB-RUFITYTOSA-N 248.278 2.620 10 1 BFCF CC(=O)[C@@]1(/N=N/c2ccccc2)N=C1C 103186841 XCJYCDKBILIEAX-CLMBFONXSA-N 201.229 2.530 10 1 BFCF Nc1n[nH]c(N)c1/N=N\c1ccc(Cl)cc1 102730318 AFJGGVKGGIUNFB-YPKPFQOOSA-N 236.666 2.643 10 1 BFCF CCCCN1CCC[C@@H]1Cc1ccc(O)c(O)c1 26468938 KPEGJUMHLTXVJK-CYBMUJFWSA-N 249.354 2.905 10 1 BFCF O=C1C(=O)[C@H](c2ccccc2)Nc2ccccc21 957719119 XKGAXAMGJTZUHC-ZDUSSCGKSA-N 237.258 2.605 10 1 BFCF S=C1C(c2ccccc2)=S=C2C=CC=CN12 377806009 PTCAKNKMCDJJRL-UHFFFAOYSA-N 243.356 2.797 10 1 BFCF C[C@@H]1O[C@@H]2c3ccccc3C(=O)C(=O)[C@@H]2C1(C)C 2356691726 VICDYVFJMQPAHD-YLGCSUCGSA-N 244.290 2.554 10 1 BFCF O=C1c2ccccc2C(=O)c2c1[nH]c1ccccc21 28458761 MUFKSKNPYXEXIH-UHFFFAOYSA-N 247.253 2.943 10 1 BFCF Oc1ccc2c(c1O)OC[C@@H](c1ccccc1)C2 64560171 LJTHUYWKJJAQOG-LBPRGKRZSA-N 242.274 2.817 10 1 BFCF Cc1cc(C)c2c(c1)C(=O)c1cccnc1-2 267063 RKGZOPXOERVIQC-UHFFFAOYSA-N 209.248 2.910 10 1 BFCF COc1c(O)c(O)c(C)c(CC=C(C)C)c1O 223076751 YUHVBUHZHDGFRE-UHFFFAOYSA-N 238.283 2.629 10 1 BFCF in-vitro CC(=C1SC(=S)NC1=O)c1ccccc1 1857623288 NGQUBXTVJKYYRQ-UHFFFAOYSA-N 235.333 2.566 10 1 BFCF Oc1ccc(O)c(/C=C/c2ccc(O)c(O)c2)c1 72116450 COQQOQJEIYYLCB-HNQUOIGGSA-N 244.246 2.679 10 1 BFCF CCc1cc2c(o1)-c1cccc(O)c1C(=O)C2=O 39077230 ZMGOMOMOKAHRPD-UHFFFAOYSA-N 242.230 2.594 10 1 BFCF O=C1c2ccccc2-c2nnc3ccccc3c21 27299991 MNWYNMNNUMFSGM-UHFFFAOYSA-N 232.242 2.841 10 1 BFCF Oc1cc2ncc(-c3ccccc3)nc2cc1O 26271128 DZMKFBCCDVVFPB-UHFFFAOYSA-N 238.246 2.708 10 1 BFCF [N-]=[N+]=C1c2ccccc2-c2c1cccc2[N+](=O)[O-] 40575471 GCIQBDVMOJRMMR-UHFFFAOYSA-N 237.218 2.642 10 1 BFCF C(=C/N1CCOCC1)\N=N\c1ccccc1 40828571 ZZJZGISTFKBICI-ZGDGPSKSSA-N 217.272 2.574 10 1 BFCF Cc1cc2c(s1)C(=O)c1sccc1C2=O 1635066 IAAALXHIXSGPCF-UHFFFAOYSA-N 234.301 2.893 10 1 BFCF CCc1nc2cc(/N=N/N(C)C)ccc2[nH]1 13215790 ALDYMOVIRQWCSN-CCEZHUSRSA-N 217.276 2.686 10 1 BFCF Oc1ccc2c(c1O)OC[C@H](c1ccccc1)C2 64560165 LJTHUYWKJJAQOG-GFCCVEGCSA-N 242.274 2.817 10 1 BFCF C/C=C(/C)COC(=O)/C=C/c1ccc(O)c(O)c1 140728270 JQOPZEVLBYDIEB-XXYKGLOBSA-N 248.278 2.620 10 1 BFCF Cc1nc(Nc2ccc(N)cc2)c2cc[nH]c2n1 27987987 DAZMXLHRIKIHFT-UHFFFAOYSA-N 239.282 2.592 10 1 BFCF CC1(C)OC(=O)C(N=Nc2ccccc2)=C(O)O1 253915615 FQWITVPLFMXCSI-UHFFFAOYSA-N 248.238 2.807 10 1 BFCF CCCNC[C@H]1CCCc2cc(O)c(O)cc21 27893977 IRJVZEQFDLBQSJ-LLVKDONJSA-N 235.327 2.517 10 1 BFCF c1csc(C/N=N/c2ncnc3nc[nH]c23)c1 169690692 DFIMKKRYZIDQKQ-FOCLMDBBSA-N 244.283 2.698 10 1 BFCF COc1ccc(N(Cc2c[nH]cn2)C(C)C)cc1 95561872 WVVVJKFSBIWQSW-UHFFFAOYSA-N 245.326 2.833 10 1 BFCF C[C@@H]1O[C@H]2c3ccccc3C(=O)C(=O)[C@H]2C1(C)C 238743527 VICDYVFJMQPAHD-UPLXVJCVSA-N 244.290 2.554 10 1 BFCF CCOc1ccc(/N=N\c2c(O)n[nH]c2N)cc1 13120277 HDAXRXYMBWSCML-YPKPFQOOSA-N 247.258 2.512 10 1 BFCF CCCN(CCC)[C@@H]1Cc2ccc(O)c(O)c2C1 29225528 DWGALIIZDRLNSM-GFCCVEGCSA-N 249.354 2.687 10 1 BFCF Oc1cc(O)c2c(ccc3ccc(O)c(O)c32)c1 14650950 JSLUYTKYLIDAEB-UHFFFAOYSA-N 242.230 2.815 10 1 BFCF endogenous,in-man CCN(CC)/N=N\c1cccc(NC(C)=O)c1 101408160 VIYMKBVVZGUMIN-PFONDFGASA-N 234.303 2.986 10 1 BFCF C/C=C(/C)COC(=O)/C=C\c1ccc(O)c(O)c1 140727928 JQOPZEVLBYDIEB-GLSILBSWSA-N 248.278 2.620 10 1 BFCF CCN(CC)C[C@H]1CCCc2cc(O)c(O)cc21 27901135 IYILPDWAILDBBO-GFCCVEGCSA-N 249.354 2.860 10 1 BFCF Nc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 87722555 MFJIRNZGGBKEAK-OWOJBTEDSA-N 227.263 2.850 10 1 BFCF COc1ccc(N=Nc2ccc(N)nc2N)cc1 253995378 ZYFQLPWMMMZNRY-UHFFFAOYSA-N 243.270 2.670 10 3 BFCF CC(C)NC[C@@H]1CCCc2cc(O)c(O)cc21 27883055 OCFBOKLDUXHEDQ-NSHDSACASA-N 235.327 2.516 10 1 BFCF Oc1cc2c(cc1CNc1ccccc1)OCC2 28003329 DVYBZEHSOZPYPQ-UHFFFAOYSA-N 241.290 2.939 10 1 BFCF Oc1ccc(/C=C/c2cc(O)cc(O)c2O)cc1 14505399 WREAQMXXCUARJD-DAFODLJHSA-N 244.246 2.679 10 1 BFCF N=C1N=NC(N)=C1/N=N/c1ccc(Cl)cc1 14965691 WQWSVZVVMUMWLT-CNLUSAEGSA-N 234.650 2.995 10 1 BFCF Cc1cc2c(cc1C)-c1occc1C(=O)C2=O 1772607718 FLETXTFDOXWLOT-UHFFFAOYSA-N 226.231 2.942 10 1 BFCF CCCC(=O)c1cnn(-c2ccc(N)cc2)c1C 224858855 QBVOWOWPEZBYFM-UHFFFAOYSA-N 243.310 2.746 10 1 BFCF O=C1c2ccccc2C(=O)C12CCc1ccccc12 1617079 SVURPRPILSVOQG-UHFFFAOYSA-N 248.281 2.950 10 1 BFCF Cc1n[nH]c(O)c1N=Nc1ccc(F)cc1 253986562 MQZIHSLPSGLZPI-UHFFFAOYSA-N 220.207 2.978 10 1 BFCF COc1ccc(N=Nc2c(C)n[nH]c2O)cc1 253951885 OGYRNVQTRPIILW-UHFFFAOYSA-N 232.243 2.848 10 1 BFCF CCOC(=O)c1ccc(C)c(/N=N/N(C)C)c1 18169139 KBMHHFCMMQOGQK-BUHFOSPRSA-N 235.287 2.732 10 1 BFCF CC(C)=CC[C@@H]1C(=O)C(=O)c2ccccc2C1=O 100379965 KBTHDLHMTHCIHG-LBPRGKRZSA-N 242.274 2.607 10 1 BFCF [N-]=[N+]=c1c2ccccc2oc2ccccc12 26247014 BUGHGJJFTXGSSC-UHFFFAOYSA-N 208.220 2.717 10 1 BFCF [N-]=[N+]=C1c2ccccc2-c2cccc([N+](=O)[O-])c21 40568551 AYZOVBBYOVINNS-UHFFFAOYSA-N 237.218 2.642 10 1 BFCF CC1(C)CC[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 111960417 QVKVZFPTZFLMOU-BXUZGUMPSA-N 244.290 2.639 10 1 BFCF CCN1CCC[C@H]2c3cc(O)c(O)cc3CC[C@@H]21 27554452 HZAAJDDBQZSSNJ-AAEUAGOBSA-N 247.338 2.612 10 1 BFCF COc1ccccc1/N=N/[C@@]1(C(C)=O)N=C1C 103186860 ZGTCEOHETOQIMH-TZFAWSOVSA-N 231.255 2.539 10 1 BFCF Cc1cc(C)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 2380406 AUAYMJLUZNBPQT-WDMOLILDSA-N 243.306 2.842 10 1 BFCF Cc1ccc(C(=O)NC(C)C)cc1/N=N/N(C)C 18169334 KLHKPFZJDCFZMF-FOCLMDBBSA-N 248.330 2.694 10 1 BFCF Cc1cc2c(s1)C(=O)c1ccccc1C2=O 1857628521 HHZDJICRUIMBDF-UHFFFAOYSA-N 228.272 2.832 10 1 BFCF Oc1cc(O)c(O)c(/C=C/c2ccccc2)c1O 169685524 WMLDJTWXYSRCJT-VOTSOKGWSA-N 244.246 2.679 10 1 BFCF Oc1cccc(C=Cc2cccc(O)c2O)c1O 2356407828 MEDJQKYZJJLLGE-UHFFFAOYSA-N 244.246 2.679 10 1 BFCF CCCN(CCC)[C@H]1Cc2ccc(O)c(O)c2C1 29225534 DWGALIIZDRLNSM-LBPRGKRZSA-N 249.354 2.687 10 1 BFCF Clc1ccc(/N=N\N2CCOCC2)cc1 102653929 RHFHRWXJGBDBAA-SEYXRHQNSA-N 225.679 2.671 10 1 BFCF CC(C)NC[C@H]1CCCc2cc(O)c(O)cc21 27883060 OCFBOKLDUXHEDQ-LLVKDONJSA-N 235.327 2.516 10 1 BFCF COc1ccc2c(c1)C(=O)c1ccsc1C2=O 26166647 FZFWZRWCZLOXBT-UHFFFAOYSA-N 244.271 2.532 10 1 BFCF CN1Cc2c(O)cccc2[C@H](c2ccccc2)C1 95563111 AUOGWJKRNSZLMZ-AWEZNQCLSA-N 239.318 2.970 10 1 BFCF Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 14989 RZPNUGYTWCJSIR-OWOJBTEDSA-N 228.247 2.974 10 1 BFCF CC(C)=CC[C@H]1C(=O)C(=O)c2ccccc2C1=O 100379960 KBTHDLHMTHCIHG-GFCCVEGCSA-N 242.274 2.607 10 1 BFCF O=C1c2ccccc2-c2nnc(-c3ccco3)cc21 13743550 UGGFLMWYLHAWIG-UHFFFAOYSA-N 248.241 2.948 10 1 BFCF CC[C@]1(N=[N+]=[N-])C(=O)Nc2cc(C)ccc2C1=O 73370952 GPVUBNJBWIMRFQ-GFCCVEGCSA-N 244.254 2.589 10 1 BFCF CN1C(=O)/C(=C/Cc2ccccc2)SC1=S 40863237 RYLXJQYKRDDIIO-NTMALXAHSA-N 249.360 2.603 10 1 BFCF COc1cccc2c1-c1ccccc1C2=[N+]=[N-] 40568103 YSYIHVPDKPLKOD-UHFFFAOYSA-N 222.247 2.743 10 1 BFCF CC(C)=CCc1cc(C=CC(=O)O)cc(O)c1O 2356622609 JVQIELYQOZIVPK-UHFFFAOYSA-N 248.278 2.704 10 1 BFCF