smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(Br)CC1CCCCC1 66362099 TYIANRSGVBXVAS-UHFFFAOYSA-N 203.123 3.865 30 30 BHEC CSc1ccc(C#Cc2ncccc2C)cc1 238790652 WKJZTGWBOAFLRH-UHFFFAOYSA-N 239.343 3.512 30 30 BHEC C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC(C)=CC[C@H]2C1 38171572 PUKGQEFEWDTAKS-ZQDZILKHSA-N 220.356 3.696 30 30 BHEC C=C(C)C1=CC(=O)C2=C(C(=C)O1)[C@@H](C)CCC2 14558565 YGEQHWHNGOJSGT-JTQLQIEISA-N 230.307 3.676 30 30 BHEC biogenic N#Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1 143315524 JYVKKFYETXXKAH-UHFFFAOYSA-N 236.196 3.572 30 30 BHEC CC[C@H]1CS/C(=N\c2c(C)cc(C)cc2C)N1 13467647 SOVRSTPUQDXNIB-LBPRGKRZSA-N 248.395 3.714 30 30 BHEC CC[C@H](C)/C(F)=C(\F)C(=O)c1ccco1 100081556 AARACQVYEANZAI-YLZOWGOUSA-N 214.211 3.659 30 30 BHEC CC1=CC[C@H]([C@@H](C)/C=C/CCC=O)CC1 38644859 MAFITFSDTGHHDL-HHAVJRIZSA-N 206.329 3.904 30 30 BHEC CC(C)(C)OC(=O)N=Cc1ccc(Cl)cc1 257352884 NZWWXKWBUQUIIT-UHFFFAOYSA-N 239.702 3.694 30 30 BHEC [N-]=[N+]=Nc1ccc(-c2ccc(C(=O)O)o2)cc1 536953691 IMLGZXCLTVSMNZ-UHFFFAOYSA-N 229.195 3.587 30 30 BHEC C=C(C)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C[C@H]2C 6030645 FGCUSSRGQNHZRW-NFAWXSAZSA-N 218.340 3.904 30 30 BHEC endogenous,in-man Cc1ccc(N=Cc2cccs2)cc1C#N 254440848 LTJRFGOPDBBDRC-UHFFFAOYSA-N 226.304 3.679 30 30 BHEC C#Cc1ccc2c(c1)c1ccccc1n2CC 106489422 GSABLKFBUDPGEP-UHFFFAOYSA-N 219.287 3.796 30 30 BHEC C=C(CC)CCCC(C)(C)OC(=O)CC 38657102 TYPHWLKITZTPGB-UHFFFAOYSA-N 212.333 3.855 30 30 BHEC Cc1cc(Br)ccc1N=[N+]=[N-] 88125674 UVSZVKGRZLEDLZ-UHFFFAOYSA-N 212.050 3.699 30 30 BHEC C=C[C@@H](CSCC)O[C@H](C=C)CSCC 96334529 LJGQQCJYCNRUJP-TXEJJXNPSA-N 246.441 3.618 30 30 BHEC C=C(CC)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C 256083215 JOORVZPXBJMPEI-FPMFFAJLSA-N 238.371 3.957 30 30 BHEC CC[C@H](CCCC=O)c1ccc(C)cc1 33637363 ZLJBIAXKACXRHZ-CYBMUJFWSA-N 204.313 3.858 30 30 BHEC C=CCSC(=S)SCCCC 34303653 KVVIMNRQROUFAP-UHFFFAOYSA-N 206.401 3.724 30 30 BHEC CCCCCCCCCCCCNC[C@@H](C)O 110163430 QZOMSYGNYBDMCH-OAHLLOKOSA-N 243.435 3.878 30 30 BHEC C=C[C@](C)(O)CCC[C@](C)(O)CCC=C(C)C 15212975 WNMPAKAQHSXIKK-LSDHHAIUSA-N 240.387 3.591 30 30 BHEC biogenic CC(=O)/C(C)=C/[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 256081470 PBKBMLILZYXPBO-ZZMUIRLSSA-N 206.329 3.760 30 30 BHEC Oc1ccc(Cl)cc1/C=N/Cc1ccccc1 145518 HFGUYEVGJIJJLH-MHWRWJLKSA-N 245.709 3.665 30 30 BHEC C[C@@H](C#N)Cc1ccc(C(C)(C)C)cc1 33611356 IJCFINYXARJUNJ-LLVKDONJSA-N 201.313 3.686 30 30 BHEC Cc1cc(C)cc(Oc2ccccc2C=NO)c1 254487924 DQFGOUPURYYCII-UHFFFAOYSA-N 241.290 3.904 30 30 BHEC CC1=C2CC[C@H](C)C[C@@H]2[C@H](C(C)C)CC1=O 255963874 BAXDUIVVBWNUFA-BPNCWPANSA-N 220.356 3.984 30 30 BHEC N#Cc1cccc(-c2cc(Cl)ccc2O)c1 78847456 PTRVFLAVMPOVGF-UHFFFAOYSA-N 229.666 3.584 30 30 BHEC Cc1ccccc1Nc1ccccc1C#N 20077298 MJSNLJRXHPIPLL-UHFFFAOYSA-N 208.264 3.610 30 30 BHEC in-vitro C=C(C)[C@@H]1CC(=O)[C@]2(C)CC(C)=CC[C@@H]2C1 5457549 VGHRNFJTQACVIZ-GZBFAFLISA-N 218.340 3.904 30 30 BHEC C/C(=C1\N=NC(C)(C)[C@H]1C#N)c1ccccc1 39110776 ATXWDVVAQNUVGL-CVCOIXHCSA-N 225.295 3.802 30 30 BHEC CC1=CC(=O)[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C 6031028 BGDCOEHXBFJKSF-OXJKWZBOSA-N 218.340 3.594 30 30 BHEC CC[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 199592057 WHMUSDTWJRKCSL-LARJDALCSA-N 236.164 3.515 30 30 BHEC C#Cc1cc(Cl)cc(Cl)c1Cl 95629850 KDFZHNVKJLMQTJ-UHFFFAOYSA-N 205.471 3.628 30 30 BHEC COc1ccc(N=C(Cl)C(F)(F)F)cc1 256082857 CIRVADWNFWYATJ-UHFFFAOYSA-N 237.608 3.526 30 30 BHEC C(CCCCC[C@@H]1CO1)CCCC[C@@H]1CO1 34065046 GMOUFZQRQCICEI-ZIAGYGMSSA-N 226.360 3.685 30 30 BHEC C=C[C@H](O)[C@@H]1[C@@H](C)[C@H]2C[C@H](C(C)C)[C@H]1C=C2C 256874146 LEPGSXUGAUWCHA-XBORSJSESA-N 234.383 3.654 30 30 BHEC O=CCCCc1ccc(-c2ccccc2)cc1 2525143 LWDLIPCWARWGPH-UHFFFAOYSA-N 224.303 3.875 30 30 BHEC C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@]31CO1 117585046 JOFOGAWAGWXVMG-RKEKIRQTSA-N 220.356 3.628 30 30 BHEC CC(C)c1ccc(/N=C2/NC(C)(C)CS2)cc1 13467685 HMKGORSMXKBIFW-UHFFFAOYSA-N 248.395 3.913 30 30 BHEC C=C[C@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C 22002483 DLEFXRUYVNNBFL-FDMDGMSGSA-N 246.350 3.571 30 30 BHEC C=C(C[C@H](C)CO)[C@H]1CC=C(C)C1(C)C 34965012 DGHXZJZALPECTJ-GXFFZTMASA-N 208.345 3.554 30 30 BHEC CN(C)C=Nc1ccccc1-c1ccccc1 256442451 ZFRWTBFPXRDOBL-UHFFFAOYSA-N 224.307 3.575 30 30 BHEC CCC/C=C/C=N/c1ccccc1C(=O)OC 100407829 IGAVEPCBGZDTJY-DVVLCRQDSA-N 231.295 3.532 30 30 BHEC [N-]=[N+]=Nc1cccc(OC(F)(F)F)c1 238536345 HPIFSALGGJYMEN-UHFFFAOYSA-N 203.123 3.527 30 30 BHEC C=CC[C@H](Cc1csc2ccccc12)C(=O)O 38613274 VUUQWXGBGKFKDF-SNVBAGLBSA-N 246.331 3.721 30 30 BHEC CCC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@@H]1C 238790154 FDKVIOKCJHJJNX-MEERCUOESA-N 206.329 3.760 30 30 BHEC N#Cc1cccc(SC2CCCC2)c1 177109962 FADMBURPTBJGIK-UHFFFAOYSA-N 203.310 3.593 30 30 BHEC Cc1ccc(F)cc1N[C@H](C#N)c1ccccc1 102603 RNKFKGNFEBSFJO-OAHLLOKOSA-N 240.281 3.811 30 30 BHEC CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C 104962138 BGDCOEHXBFJKSF-MCYUEQNJSA-N 218.340 3.594 30 30 BHEC C[C@@H]1CC(=O)C=C2CC[C@H](C(C)(C)C)C[C@H]21 256090318 NPEWVIACCSYRRQ-OSMZGAPFSA-N 220.356 3.984 30 30 BHEC CCC(=O)/C=C/CCCc1ccccc1 33842811 ITJSCYNPAGKTFX-XYOKQWHBSA-N 202.297 3.545 30 30 BHEC Clc1ccccc1N=C1SCCS1 74132 GTYUFSTVRXHBOH-UHFFFAOYSA-N 229.757 3.808 30 30 BHEC CCc1ccc([C@H]2CC(=O)C(=C(C)C)O2)cc1 39102935 UNMKOAUFFNRTCQ-CQSZACIVSA-N 230.307 3.573 30 30 BHEC CC1=C[C@@H]2C(=C(C)C(=O)C[C@H]2C(C)C)CC1 13381143 VFACPFXGWGDKEY-UONOGXRCSA-N 218.340 3.904 30 30 BHEC biogenic Cc1cc(Br)cc(N=[N+]=[N-])c1 232047352 VAOZUBNPEWVUIK-UHFFFAOYSA-N 212.050 3.699 30 30 BHEC C=C(C)C(=O)OC/C=C(\C)CCC=C(C)C 38646916 DWJIEXRXQKFNAB-UKTHLTGXSA-N 222.328 3.798 30 30 BHEC Cc1c(Br)cccc1N=[N+]=[N-] 232215709 KKQIAPTUXHFHDD-UHFFFAOYSA-N 212.050 3.699 30 30 BHEC Cc1c(C(=O)CC#N)sc2ccc(Cl)cc12 1040581 GKBSBDOPRUFLHK-UHFFFAOYSA-N 249.722 3.960 30 30 BHEC CC(C)CCCCCCCOCCC#N 5758276 XDCQMQXLBGPTHH-UHFFFAOYSA-N 211.349 3.913 30 30 BHEC CC(=O)/C=C/C=C/C=C/C=C/c1ccc(O)cc1 30731676 ONNZAZQZGRSKKD-VTXBTNDESA-N 240.302 3.663 30 30 BHEC in-vitro Cc1cccc(N=[N+]=[N-])c1Br 132016154 NRTKZPMTQAGQCJ-UHFFFAOYSA-N 212.050 3.699 30 30 BHEC CCCCCCCC[C@@H](C(C)=O)C(=O)OCC 100297999 APTZVOCKCUIHMY-ZDUSSCGKSA-N 242.359 3.505 30 30 BHEC C#C/C(=C/[C@@H]1O[C@@]1(C)CCC)c1ccccc1 214207957 AVQXNZUOJCBYIZ-WOWTTXDGSA-N 226.319 3.661 30 30 BHEC C=C(C)[C@@H]1C[C@H](CCOC(=O)CC)C1(C)C 39110688 ATQUOQHQKZTLTI-RYUDHWBXSA-N 224.344 3.568 30 30 BHEC C=C[C@]1(OC(C)=O)CCC[C@H]1CC=C(C)C 5158853 URFMDPOQTRBASQ-KBPBESRZSA-N 222.328 3.631 30 30 BHEC C=C1CCCc2ccc(Br)cc21 203359060 IQYKXBSFMXMAOH-UHFFFAOYSA-N 223.113 3.799 30 30 BHEC C=CC(=O)O[C@H](C)CCCCCCCC 1850424 GUOJYIXWHMJFDM-GFCCVEGCSA-N 212.333 3.855 30 30 BHEC CC/C=C/C#CCCCCCCCCO 5761818 UVAMCLKTVDSLIH-ONEGZZNKSA-N 208.345 3.679 30 30 BHEC C=C(CC)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 5767952 JOORVZPXBJMPEI-IACUBPJLSA-N 238.371 3.957 30 30 BHEC C[C@@H]1CC(=O)C=C2CC[C@@H](C(C)(C)C)C[C@H]21 38171696 NPEWVIACCSYRRQ-QKCSRTOESA-N 220.356 3.984 30 30 BHEC C=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CC(C)C)C1 3604053 GGESQBHSIRCDBW-KGLIPLIRSA-N 236.355 3.877 30 30 BHEC O=C(C=C(O)c1cccs1)c1cccs1 2265360026 LSZVMHRIKBGPFO-UHFFFAOYSA-N 236.317 3.591 30 30 BHEC CC(=NO)[C@H]1C[C@H]1c1ccc(C(C)C)cc1 309148775 DIRRYKFZMWOFDR-KGLIPLIRSA-N 217.312 3.764 30 30 BHEC CCc1cccc(/N=C/c2ccc(C)o2)c1 197900934 OBNHKHGLGKWYOE-XNTDXEJSSA-N 213.280 3.901 30 30 BHEC C=C(C)c1cc2c(ccc3ccc(=O)oc32)o1 1995170 FQCPXIJRWHRHIP-UHFFFAOYSA-N 226.231 3.572 30 30 BHEC endogenous,in-man [N-]=[N+]=Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-] 15767227 MPPXUTPYGXQIIC-UHFFFAOYSA-N 233.014 3.843 30 30 BHEC CCCCC#Cc1nc2ccccc2s1 45236149 QMDHTEJOAXWJTG-UHFFFAOYSA-N 215.321 3.838 30 30 BHEC C#C[C@@](C)(CCC=C(C)C)O[C@H](C)OCC 5860773 CGENMIVCMHPWGS-KGLIPLIRSA-N 224.344 3.524 30 30 BHEC CCCCCCCCCCC1OCCO1 1595728 RPCJRSNYOKTFOZ-UHFFFAOYSA-N 214.349 3.890 30 30 BHEC C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O 14920717 CIIYOYPOMGIECX-MCIONIFRSA-N 220.356 3.696 30 30 BHEC biogenic FC(F)=C(F)OC(F)(F)OC(F)=C(F)F 100424188 GLHFHOMOSBNTAR-UHFFFAOYSA-N 244.037 3.640 30 30 BHEC CC(C)(C=NO)Sc1ccc(Cl)cc1 254622979 OBKJMXXKBVEBMU-UHFFFAOYSA-N 229.732 3.671 30 30 BHEC C#Cc1ccc2c(c1)C(C)(C)c1ccccc1-2 200570188 ZEAOECILXZWDIQ-UHFFFAOYSA-N 218.299 3.974 30 30 BHEC C=CC[C@H](OC(C)=O)c1ccc(Cl)cc1 21990246 RHRDKMQPMDEFEE-LBPRGKRZSA-N 224.687 3.520 30 30 BHEC C[C@H](S)c1ccc(Cl)c(Cl)c1 20476616 QXOPDGSKMHFKIL-YFKPBYRVSA-N 207.125 3.984 30 30 BHEC in-vitro Cc1ccc(C(F)(F)F)cc1N=[N+]=[N-] 85709184 BOAQLYCVRZYCPS-UHFFFAOYSA-N 201.151 3.956 30 30 BHEC ON=Cc1ccccc1Oc1ccc(F)c(F)c1 254292825 JGLVDIVHVFZUDA-UHFFFAOYSA-N 249.216 3.565 30 30 BHEC C=C[C@](C)(O)CCC[C@@](C)(O)CCC=C(C)C 15212979 WNMPAKAQHSXIKK-GJZGRUSLSA-N 240.387 3.591 30 30 BHEC biogenic C=C(C)[C@@H]1CCC(C)=C1C[C@@H](C)COC(C)=O 5766494 RCULSNWXGDTJBO-RISCZKNCSA-N 236.355 3.878 30 30 BHEC [N-]=[N+]=Nc1ccc(C(F)(F)F)c(F)c1 231447584 NMGHTNXFAJEAMK-UHFFFAOYSA-N 205.114 3.786 30 30 BHEC C=C(C[C@@H](C)CO)[C@@H]1CC=C(C)C1(C)C 34965011 DGHXZJZALPECTJ-MFKMUULPSA-N 208.345 3.554 30 30 BHEC N#Cc1ccc(CCCc2ccc(C#N)cc2)cc1 38652717 WHOHOGUGUORXFY-UHFFFAOYSA-N 246.313 3.605 30 30 BHEC N#C[C@@H](CC(=O)c1cccs1)c1ccccc1 129207 UZMGEGQXOOTBPS-GFCCVEGCSA-N 241.315 3.628 30 30 BHEC O/N=C(\c1ccccc1)[C@H]1CC2CCC1CC2 4474351 SJRJHXJXHYQAPT-VNSWKGLFSA-N 229.323 3.691 30 30 BHEC C=CCSc1nnc(C=Cc2ccccc2)o1 2265278955 KNCUAPLKRWYIMR-UHFFFAOYSA-N 244.319 3.518 30 30 BHEC C=C(C)[C@H]1C[C@@H]2[C@H](CO)CCC[C@@H](C)[C@H]2C1 256082960 FESUBAPWUIYMFG-XLWJZTARSA-N 222.372 3.633 30 30 BHEC C#CCCO[C@H]1CCC[C@](C)(C(C)C)C1 96341633 OFDQQGDDVGCRSI-KBPBESRZSA-N 208.345 3.631 30 30 BHEC C=CCC1(CC=C)OC1(CC=C)CC=C 5157624 DPRYWFZTIZNBKU-UHFFFAOYSA-N 204.313 3.799 30 30 BHEC C=C1S/C(=N\c2ccc(C)cc2C)NC1(C)C 13464827 FUPVMEGZBSFKBR-UHFFFAOYSA-N 246.379 3.920 30 30 BHEC CON=CC(C)(C)Sc1ccc(Cl)cc1 382387929 NIIZMDFZKNSBQU-UHFFFAOYSA-N 243.759 3.843 30 30 BHEC C/C=C/C(=O)C1=C(C)CC[C@@H](C(C)C)C1 111901910 PIRRESNWUUEAOS-BTDICHCPSA-N 206.329 3.904 30 30 BHEC Cc1ccc(F)cc1N[C@@H](C#N)c1ccccc1 102602 RNKFKGNFEBSFJO-HNNXBMFYSA-N 240.281 3.811 30 30 BHEC O=C(C=CC=Cc1ccco1)c1ccccc1 2265271964 QQNBODTUWUYURK-UHFFFAOYSA-N 224.259 3.732 30 30 BHEC C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)=CC[C@@H]2C1 256090695 PUKGQEFEWDTAKS-XGUBFFRZSA-N 220.356 3.696 30 30 BHEC CCCCB1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1 256421995 IMUJPBOUZJFWJB-OWTLIXCDSA-N 236.164 3.515 30 30 BHEC CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C 238790698 UBAUJRANUAYEKE-MIPNTENASA-N 206.329 3.760 30 30 BHEC N#CC(C1CC1)(C1CC1)C(C#N)(C1CC1)C1CC1 5133471 YJJFFDGLUZTUKN-UHFFFAOYSA-N 240.350 3.646 30 30 BHEC C[C@@H]1CC(=O)C=C2C[C@@H]3[C@@H](C[C@]21C)C3(C)C 100115548 LVQVBJGXSHXFKV-OBEQPXDXSA-N 218.340 3.594 30 30 BHEC Cc1cc(SCC#N)c(C)cc1Cl 4300374 CWEQKQHGDNNYJU-UHFFFAOYSA-N 211.717 3.573 30 30 BHEC C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)CC(C)C)C1 38645114 HCPAIAFKHZTLIH-IHRRRGAJSA-N 238.371 3.957 30 30 BHEC Fc1ccc(/N=C(\Cl)C(F)(F)F)cc1 100681225 RQMRLWLPPFJICW-AUWJEWJLSA-N 225.572 3.657 30 30 BHEC CCCCCCCCSc1nnc(N)s1 2154677 FKFQTBYFZVXOLC-UHFFFAOYSA-N 245.417 3.573 30 30 BHEC C=C[C@]1(OC(C)=O)CCCC[C@@H]1[C@H](C)CC 2545277 KOSQMCNVEGXSCQ-BNOWGMLFSA-N 224.344 3.711 30 30 BHEC CC1=CCCC(C)(C)[C@@H]1CC[C@@H](C)C=O 5766955 VDBFZEMBBKEKPI-DGCLKSJQSA-N 208.345 3.984 30 30 BHEC CC(=NO)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1 309148776 DIRRYKFZMWOFDR-UONOGXRCSA-N 217.312 3.764 30 30 BHEC CCCCCCCc1ccc(C(=O)OC)cc1 100297162 VSXNZWYZIJDUSW-UHFFFAOYSA-N 234.339 3.986 30 30 BHEC CCC(=O)/C=C/[C@@H]1CC(C)=C[C@@H](C)[C@H]1C 256081166 BDPMZGRDZVBAGE-IHHDLFDOSA-N 206.329 3.760 30 30 BHEC C=C(CC)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 5767950 JOORVZPXBJMPEI-MRVWCRGKSA-N 238.371 3.957 30 30 BHEC C=C1S/C(=N\c2c(C)cccc2C)NC1(C)C 5687821 JKBHXHHXISQQSK-UHFFFAOYSA-N 246.379 3.920 30 30 BHEC CCCCCCCC[C@H](C(C)=O)C(=O)OCC 100298004 APTZVOCKCUIHMY-CYBMUJFWSA-N 242.359 3.505 30 30 BHEC CCCCOB(CCC)OCCCC 223425385 CSKGJYNAATXNAY-UHFFFAOYSA-N 200.131 3.518 30 30 BHEC CC/C=C/[C@@](C=O)(CC)Cc1ccccc1 44709770 XSPPJSHOBSWMEE-RILDOFPPSA-N 216.324 3.791 30 30 BHEC C[C@@H](S)c1ccc(Cl)c(Cl)c1 20476615 QXOPDGSKMHFKIL-RXMQYKEDSA-N 207.125 3.984 30 30 BHEC in-vitro O=CCCc1cccc(Oc2ccccc2)c1 95938104 IAFFBDLQWKQKPU-UHFFFAOYSA-N 226.275 3.610 30 30 BHEC C=C(C)[C@@H]1CC=C2CC[C@H](O)[C@@H](C)[C@@]2(C)C1 38302281 TWGYXCCDWSORFO-RJZRQDKASA-N 220.356 3.696 30 30 BHEC N#Cc1c(Cl)cccc1NCc1cccs1 139297 SVNRPYWIGCPHQP-UHFFFAOYSA-N 248.738 3.885 30 30 BHEC CCCCCCCOC(=O)[C@@H](C)CC 111875867 CSFWIAGTSVOEOD-NSHDSACASA-N 200.322 3.546 30 30 BHEC CCCCCCCC[n+]1ccc(C)cc1 116369572 OSCFFOTZWZZXPR-UHFFFAOYSA-N 206.353 3.643 30 30 BHEC C=CCCCCCCC[C@H](C)SC(=N)N 96328136 FIPLDDZQAPNJDK-NSHDSACASA-N 228.405 3.918 30 30 BHEC CCCCB1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1 196585576 IMUJPBOUZJFWJB-CZXHOFHRSA-N 236.164 3.515 30 30 BHEC CCC(C)(C)/N=N/C1(C#N)CCCCC1 5818848 UXKQGJYFPNFUJY-CCEZHUSRSA-N 207.321 3.854 30 30 BHEC C=C(C)[C@H]1CC=C(COC(=O)CC(C)C)CC1 3604059 YOKIAMRQWJSVRG-AWEZNQCLSA-N 236.355 3.878 30 30 BHEC CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@@H](C)[C@H]1C 136981452 UBAUJRANUAYEKE-MYDQQXDJSA-N 206.329 3.760 30 30 BHEC C=CC(=O)O[C@@H](C)CCCCCCCC 1850425 GUOJYIXWHMJFDM-LBPRGKRZSA-N 212.333 3.855 30 30 BHEC C=C(Br)C[C@H](C#N)c1ccccc1 15042735 PCUOXYSNHJPTSS-LLVKDONJSA-N 236.112 3.592 30 30 BHEC CCCCCCCCCC1(C)OCCO1 111873373 VMEIDKJDTJZURE-UHFFFAOYSA-N 214.349 3.890 30 30 BHEC C=C(C)C(=O)OCC[C@H](C)CC(C)(C)C 6020627 BBPSWYWJFWHIHC-NSHDSACASA-N 212.333 3.568 30 30 BHEC CC(=O)/C(C)=C/[C@@H]1CC(C)=C[C@H](C)[C@@H]1C 238790700 UBAUJRANUAYEKE-IPLYMAKWSA-N 206.329 3.760 30 30 BHEC CC1=C[C@@H]2[C@H](C(C)C)CC[C@H](C)[C@@H]2CC1=O 256091181 UYEHLXVLWLCOHY-DOERSZECSA-N 220.356 3.840 30 30 BHEC C#CCCO[C@H]1CCC[C@@](C)(C(C)C)C1 96341632 OFDQQGDDVGCRSI-UONOGXRCSA-N 208.345 3.631 30 30 BHEC CCCCCCCCO[C@@H](C)OCC 140911330 NQUWVHRLYOEDBH-LBPRGKRZSA-N 202.338 3.746 30 30 BHEC O=C(C=Cc1ccco1)c1ccccc1Cl 2265228135 CJFXYIJZMOEFAS-UHFFFAOYSA-N 232.666 3.829 30 30 BHEC CC1=CCCC(C)(C)[C@H]1/C=C/[C@H](C)C=O 2384637 AISADLWIINCFJS-DDOQPMFUSA-N 206.329 3.760 30 30 BHEC CC#Cc1cccc2cccc(C#CC)c12 96328216 GJRLHJRIHBWMNG-UHFFFAOYSA-N 204.272 3.583 30 30 BHEC C[C@@H](Oc1ccccc1C#N)c1ccccc1 20077428 SFKUHQBTHQVXIV-GFCCVEGCSA-N 223.275 3.698 30 30 BHEC CSC(=CC(=O)c1cccc(C)c1)SC 34727226 XQBYFCNURYSNJE-UHFFFAOYSA-N 238.377 3.745 30 30 BHEC C=C[C@@](C)(O)CCC[C@](C)(O)CCC=C(C)C 15212983 WNMPAKAQHSXIKK-HUUCEWRRSA-N 240.387 3.591 30 30 BHEC biogenic C=C(C[C@@H](C)CO)[C@H]1CC=C(C)C1(C)C 34965010 DGHXZJZALPECTJ-ZWNOBZJWSA-N 208.345 3.554 30 30 BHEC N=Nc1ccc(N=C2C=CC(=N)C=C2)cc1 409419469 HFYMHHGFNXKMRG-UHFFFAOYSA-N 210.240 3.567 30 30 BHEC CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@@H]2CC1=O 256091183 UYEHLXVLWLCOHY-VZZFWQQMSA-N 220.356 3.840 30 30 BHEC O=C1C(c2ccccc2)=C(Cl)c2ccccc21 68501 MJOKLXYUGRIARA-UHFFFAOYSA-N 240.689 3.990 30 30 BHEC C#CCCCCc1cccc(Br)c1 1536043365 LQCOZASAAFVBEO-UHFFFAOYSA-N 237.140 3.795 30 30 BHEC O=C1/C(=C\[C@H]2CC=CCC2)Cc2ccccc21 1041968 GNSRLPKYMBQBLK-GVIGZQTCSA-N 224.303 3.708 30 30 BHEC COc1ccc(N=[N+]=[N-])cc1C(F)(F)F 585142705 DKNGSFRBKUARRD-UHFFFAOYSA-N 217.150 3.656 30 30 BHEC CC1(C)[C@@H]2C[C@@H]1C/C(=C/c1ccccc1)C2=O 100220213 NKWTXASMNZHMLU-MIWOTCCTSA-N 226.319 3.705 30 30 BHEC CCCCCCC#Cc1ccccc1C=O 100034635 NLLBZRLVLJWMBG-UHFFFAOYSA-N 214.308 3.821 30 30 BHEC CC(C)=C1C/C=C(\C)CC[C@@H]2O[C@]2(C)CC1=O 205006006 BRHJBHVGLHMQCU-JGQXMYMFSA-N 234.339 3.570 30 30 BHEC C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)CCC)C1 38645513 NFYWZJFDZXGDJZ-QWHCGFSZSA-N 222.328 3.631 30 30 BHEC C=C(C)C(=O)OCC[C@H](C)CCC=C(C)C 38613582 ODMBLKQTVUQJFT-CYBMUJFWSA-N 224.344 3.878 30 30 BHEC CCCCCCCCCC[C@@H](O)CS 100301878 GGMUJCCSBRQVTP-GFCCVEGCSA-N 218.406 3.808 30 30 BHEC C=CCP(=O)(OCCCC)OCCCC 2560594 KDBATBQFNNDWCG-UHFFFAOYSA-N 234.276 3.999 30 30 BHEC C[C@H](C#N)c1ccc(C(=O)c2cccs2)cc1 6032426 OFGUULGKDTVNML-SNVBAGLBSA-N 241.315 3.606 30 30 BHEC C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)CC(C)C)C1 3604055 GGESQBHSIRCDBW-UONOGXRCSA-N 236.355 3.877 30 30 BHEC C#C/C(=C/[C@@H]1O[C@]1(C)CCC)c1ccccc1 214207897 AVQXNZUOJCBYIZ-UPJGQAATSA-N 226.319 3.661 30 30 BHEC CC1=C2CC[C@H](C)C[C@H]2[C@H](C(C)C)CC1=O 6037449 BAXDUIVVBWNUFA-LEWSCRJBSA-N 220.356 3.984 30 30 BHEC C=C(CC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 256083216 JOORVZPXBJMPEI-KWCYVHTRSA-N 238.371 3.957 30 30 BHEC Fc1ccc([C@@H](S)c2ccccc2)cc1 20476496 QQQXNBWQBFRLIU-ZDUSSCGKSA-N 218.296 3.845 30 30 BHEC in-vitro N#Cc1ccc(OCc2ccccc2)cc1Cl 61851305 WGVIAAFDMODQDP-UHFFFAOYSA-N 243.693 3.791 30 30 BHEC Cc1ccc(C(=NO)c2ccccc2)cc1C 254756830 JBFRSULLPBRHSX-UHFFFAOYSA-N 225.291 3.530 30 30 BHEC C=CC[C@@H](/C=C/CCCCC)OC(C)=O 5820040 ZONKUAQAAHCPFG-STRFDMGBSA-N 210.317 3.631 30 30 BHEC C=C(C)[C@H]1C[C@@H]2[C@@H](CO)CCC[C@@H](C)[C@H]2C1 256082958 FESUBAPWUIYMFG-KJWHEZOQSA-N 222.372 3.633 30 30 BHEC C=C[C@H](O)[C@H]1[C@@H]2C=C(C)[C@H](C[C@H]2C(C)C)[C@@H]1C 256874143 LEPGSXUGAUWCHA-WGGGBPLMSA-N 234.383 3.654 30 30 BHEC C=C(OCCCC)C1=CC(=O)CC(C)(C)C1 26896807 CNXDJUTVDJLOAP-UHFFFAOYSA-N 222.328 3.632 30 30 BHEC N#Cc1cc2ccc([N+](=O)[O-])cc2c2ccccc12 173354 DIDXRDMKHGDXSK-UHFFFAOYSA-N 248.241 3.773 30 30 BHEC CSc1sc(C(=O)CC#N)c2c1C=CCC2 4351268 GWMWRYJYVUGNOG-UHFFFAOYSA-N 249.360 3.526 30 30 BHEC C=C(C)C(=O)OCCc1cccc2ccccc12 2379155 ZOGKWQDNFUFFKI-UHFFFAOYSA-N 240.302 3.502 30 30 BHEC in-vitro N#Cc1ccc(Sc2ccccc2)cc1 5874237 BPUORBVHZGHTPR-UHFFFAOYSA-N 211.289 3.709 30 30 BHEC CC(=O)/C(C)=C/[C@H]1[C@@H](C)CC(C)=C[C@@H]1C 238790696 PBKBMLILZYXPBO-PBPLVEGFSA-N 206.329 3.760 30 30 BHEC CC[C@@H](C)/C(F)=C(\F)C(=O)c1ccco1 39055643 AARACQVYEANZAI-KOUNZKNHSA-N 214.211 3.659 30 30 BHEC Cc1cccc(Nc2ccccc2C#N)c1C 21807104 KCFZJHITSZFNLY-UHFFFAOYSA-N 222.291 3.919 30 30 BHEC CCCCCCCOc1cccc(O)c1 106468776 DFJJLWDIFZUIOB-UHFFFAOYSA-N 208.301 3.741 30 30 BHEC CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C 104962146 BGDCOEHXBFJKSF-RTWAVKEYSA-N 218.340 3.594 30 30 BHEC O=C(/C=C/C1=CCCC=C1)C1=CCCCC1 71404695 HXDNPMOYMRPDMH-VAWYXSNFSA-N 214.308 3.889 30 30 BHEC CCCCCCCC(=O)OC[C@@H](C)CC 96015154 XZLBJDGPIWDVIJ-LBPRGKRZSA-N 214.349 3.936 30 30 BHEC in-vitro,metabolite C=C[C@]1(OC(C)=O)CCCC[C@H]1[C@@H](C)CC 31475209 KOSQMCNVEGXSCQ-UBHSHLNASA-N 224.344 3.711 30 30 BHEC CC/C=C/[C@](C=O)(CC)Cc1ccccc1 44709772 XSPPJSHOBSWMEE-IWOOQVRJSA-N 216.324 3.791 30 30 BHEC N#Cc1ccc(N=[N+]=[N-])cc1C(F)(F)F 87667321 FFKHCSMGRPZPMD-UHFFFAOYSA-N 212.134 3.519 30 30 BHEC N#C[C@H](CC(=O)c1cccs1)c1ccccc1 129204 UZMGEGQXOOTBPS-LBPRGKRZSA-N 241.315 3.628 30 30 BHEC CC(C)(C=O)CC1=C[C@@H]2C[C@H](C1)C2(C)C 223464446 QNTDQTJRSJQIGL-NEPJUHHUSA-N 206.329 3.594 30 30 BHEC CC1(C)Cc2nc(Cl)c(C#N)cc2C(C)(C)C1 125023376 BERKXUUUDBSPFZ-UHFFFAOYSA-N 248.757 3.857 30 30 BHEC C[C@]1(c2ccccc2)O[C@H]1c1ccccc1 21988461 SDLOAJBYHVVDQI-LSDHHAIUSA-N 210.276 3.673 30 30 BHEC CC(C)=CCC[C@H](C)CCOCCC#N 6020498 BHWFTJVWLOVCFK-ZDUSSCGKSA-N 209.333 3.689 30 30 BHEC C=C(C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 2001123 UGENKVXIJXZOLF-UHFFFAOYSA-N 249.313 3.772 30 30 BHEC CC#CSc1ccc(Br)cc1 39390132 UQXIEXDJQFVQKZ-UHFFFAOYSA-N 227.126 3.522 30 30 BHEC in-vitro N#C[C@H](c1ccsc1)C1CCCCC1 33986628 LGYQFTRQQFYQBS-LBPRGKRZSA-N 205.326 3.936 30 30 BHEC CCCCCCCOC(=O)[C@H](C)CC 111875870 CSFWIAGTSVOEOD-LLVKDONJSA-N 200.322 3.546 30 30 BHEC C=C[C@@]1(OC(C)=O)CCC[C@H]1CC=C(C)C 5158850 URFMDPOQTRBASQ-UONOGXRCSA-N 222.328 3.631 30 30 BHEC C=C[C@H](CSCC)O[C@H](C=C)CSCC 96334527 LJGQQCJYCNRUJP-VXGBXAGGSA-N 246.441 3.618 30 30 BHEC C=CC[C@@H](OC(C)=O)c1ccc(Cl)cc1 21990249 RHRDKMQPMDEFEE-GFCCVEGCSA-N 224.687 3.520 30 30 BHEC CCCCCCCCCC[C@@H](O)CC#N 100301706 BMSKXVOVAICYGJ-CYBMUJFWSA-N 211.349 3.792 30 30 BHEC COc1cccc(/C=N/c2ccc(F)cc2)c1 524319 LTYSYYBPLPAZGI-MHWRWJLKSA-N 229.254 3.585 30 30 BHEC CC(C)=CCC[C@@H](C)CCOCCC#N 6036268 BHWFTJVWLOVCFK-CYBMUJFWSA-N 209.333 3.689 30 30 BHEC C#C[C@@](C)(CCC=C(C)C)O[C@@H](C)OCC 5861273 CGENMIVCMHPWGS-KBPBESRZSA-N 224.344 3.524 30 30 BHEC C=C(C)CCCC(=C)CCOC(=O)CC 14592340 KRONWWNTASLWRC-UHFFFAOYSA-N 210.317 3.632 30 30 BHEC Cc1ccc(Br)c(N=[N+]=[N-])c1 134869657 LHCWWKMQFLOTNT-UHFFFAOYSA-N 212.050 3.699 30 30 BHEC CCCCCCCCC(=O)CCCC(=O)OC 144024178 PHDIUDLOLRVDEH-UHFFFAOYSA-N 242.359 3.649 30 30 BHEC CCCCCCCCC/C=C/C(=O)OC 70455489 YWSDDOFJTUOVMX-VAWYXSNFSA-N 212.333 3.856 30 30 BHEC endogenous,in-man CCCCCCCCCCOCC[C@@H](C)O 1997331 UCMHUESBHQTSMQ-CQSZACIVSA-N 230.392 3.915 30 30 BHEC CC(=O)/C(C)=C/[C@@H]1[C@H](C)C=C(C)C[C@@H]1C 238790697 PBKBMLILZYXPBO-YARAZESWSA-N 206.329 3.760 30 30 BHEC C=C(C)C(=O)OCC[C@@H](C)CCC=C(C)C 38613579 ODMBLKQTVUQJFT-ZDUSSCGKSA-N 224.344 3.878 30 30 BHEC C=C(C)C(=O)OC[C@@H](C)CCCCCC 5820526 MBKJMZOZZHUVLO-LBPRGKRZSA-N 212.333 3.712 30 30 BHEC C[C@H](C#N)Cc1ccc(C(C)(C)C)cc1 33611355 IJCFINYXARJUNJ-NSHDSACASA-N 201.313 3.686 30 30 BHEC C#C[C@@](C)(O)CC/C=C(\C)CCC=C(C)C 5158571 ZNVPGYAGXVEAFP-ATGUSINASA-N 220.356 3.844 30 30 BHEC FC(F)=C(F)OC(F)(F)C(F)(F)C(F)F 111895190 ZCOLNYMULWIGPK-UHFFFAOYSA-N 248.044 3.531 30 30 BHEC C=C[C@@H](C)CC(=O)C1=CCCC(C)(C)C1 6020358 UUQUGOSCTSPPIO-LLVKDONJSA-N 206.329 3.904 30 30 BHEC CCCCCCCCOc1ncccc1C#N 102023555 YWFXEPRENSIDLA-UHFFFAOYSA-N 232.327 3.693 30 30 BHEC C#Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 39366226 CLAMSHVRPLFYIM-UHFFFAOYSA-N 230.351 3.969 30 30 BHEC CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O 1713194 ABSPRNADVQNDOU-UHFFFAOYSA-N 240.302 3.738 30 30 BHEC biogenic,in-vitro CC(C)=C1C/C=C(\C)CC[C@H]2O[C@]2(C)CC1=O 2265381386 BRHJBHVGLHMQCU-FBSZCEHHSA-N 234.339 3.570 30 30 BHEC C=CCC(=C)COc1ccccc1CC=C 223491719 INHQILZBDUUQLE-UHFFFAOYSA-N 214.308 3.926 30 30 BHEC C=C[C@H](O)[C@H]1[C@@H]2C=C(C)[C@H](C[C@@H]2C(C)C)[C@H]1C 256874141 LEPGSXUGAUWCHA-VJQRDGCPSA-N 234.383 3.654 30 30 BHEC ClC(Cl)=Nc1ccc(Cl)cc1 1841029 ZPOLQMXMBYFIFW-UHFFFAOYSA-N 208.475 3.805 30 30 BHEC CCCCCCCCCC[C@H](O)CC#N 100301705 BMSKXVOVAICYGJ-ZDUSSCGKSA-N 211.349 3.792 30 30 BHEC C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)CC(C)C)C1 3604051 GGESQBHSIRCDBW-ZIAGYGMSSA-N 236.355 3.877 30 30 BHEC CCCCCCCCCCCC[C@@H](N)CN 59260575 BFULMBAYDYVSRO-CQSZACIVSA-N 228.424 3.583 30 30 BHEC CC1(C)CC(=O)C=C(c2ccc(F)cc2)C1 5762091 FTHQUDLJYHQIKT-UHFFFAOYSA-N 218.271 3.598 30 30 BHEC CC(C)[C@H]1CC[C@H](C)C2=C1C[C@@H](C)C2=O 111905738 LLSSPTISLIDNTK-HBNTYKKESA-N 206.329 3.594 30 30 BHEC [N-]=[N+]=Nc1ccc(Br)cc1F 36666735 CSLYPZKUXSQVSF-UHFFFAOYSA-N 216.013 3.530 30 30 BHEC in-vitro C=C(C)[C@@H]1CC=C2C(=O)CC[C@@H](C)[C@@]2(C)C1 38339430 OENVGKJYRNBPPD-LALPHHSUSA-N 218.340 3.904 30 30 BHEC CC1=CC[C@@H]([C@@H](C)/C=C/CCC=O)CC1 38644864 MAFITFSDTGHHDL-CNPQOGTOSA-N 206.329 3.904 30 30 BHEC C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C)CC[C@@H]12 252467390 HRYLQFBHBWLLLL-RFXWPVDASA-N 232.323 3.551 30 30 BHEC N#Cc1c[nH]cc1-c1ccc(Cl)cc1Cl 59495834 LQQWFTUQARACNM-UHFFFAOYSA-N 237.089 3.860 30 30 BHEC C=C[C@@](C)(O)CCC[C@@](C)(O)CCC=C(C)C 15212988 WNMPAKAQHSXIKK-CABCVRRESA-N 240.387 3.591 30 30 BHEC biogenic C#C/C(=C/[C@H]1O[C@@]1(C)CCC)c1ccccc1 223690006 AVQXNZUOJCBYIZ-AXUOUDRWSA-N 226.319 3.661 30 30 BHEC Cc1cccc(-c2cc(C#N)ccc2F)c1 49814942 WKEDHVSEACQOPY-UHFFFAOYSA-N 211.239 3.673 30 30 BHEC C=C(CC)c1ccc(Br)cc1 82163990 RGATWDYVVSRVCF-UHFFFAOYSA-N 211.102 3.872 30 30 BHEC in-vitro N#CCCCc1cccc(C(F)(F)F)c1 95883321 MJLKOKAURMZPFG-UHFFFAOYSA-N 213.202 3.552 30 30 BHEC in-vitro CCCCCCCOC1=C(C)CCC1=O 111904873 DTNSBJIEHMLBJE-UHFFFAOYSA-N 210.317 3.610 30 30 BHEC CCCCCCCC[C@@H](C)C(=O)OC 85605545 ZWSMRUGTQTWTII-LLVKDONJSA-N 200.322 3.546 30 30 BHEC C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)CCC)C1 38645507 NFYWZJFDZXGDJZ-CHWSQXEVSA-N 222.328 3.631 30 30 BHEC CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C 104962143 BGDCOEHXBFJKSF-OZTPJHRESA-N 218.340 3.594 30 30 BHEC N#C[C@@H](c1ccsc1)C1CCCCC1 33986629 LGYQFTRQQFYQBS-GFCCVEGCSA-N 205.326 3.936 30 30 BHEC CC1=CCCC(C)(C)[C@H]1CC[C@H](C)C=O 5767007 VDBFZEMBBKEKPI-AAEUAGOBSA-N 208.345 3.984 30 30 BHEC C=CCOC(=O)CCCCCCCCC 2564131 DQVOTEHORLHPRW-UHFFFAOYSA-N 212.333 3.856 30 30 BHEC FC(F)=C(F)OC(F)(F)C(F)=C(F)F 111882676 NKCGXGYJCHOICG-UHFFFAOYSA-N 228.038 3.709 30 30 BHEC CCCCCCCCCCSCCN 95810413 OIWXLVBZDMAARO-UHFFFAOYSA-N 217.422 3.819 30 30 BHEC Cc1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1 130828 JUZXKHLKEKEWPH-MDWZMJQESA-N 246.291 3.715 30 30 BHEC C=C(C)[C@H]1CCC(C)=C1C[C@@H](C)COC(C)=O 5766529 RCULSNWXGDTJBO-BXUZGUMPSA-N 236.355 3.878 30 30 BHEC CCCCCCCCCCCC(=O)N1CC1 2006012 XLOMPIAMFZQSFP-UHFFFAOYSA-N 225.376 3.750 30 30 BHEC C=C(C[C@H](C)CO)[C@@H]1CC=C(C)C1(C)C 34965013 DGHXZJZALPECTJ-GWCFXTLKSA-N 208.345 3.554 30 30 BHEC C=C(C)[C@H]1CCC(C)=C1C[C@H](C)COC(C)=O 5766532 RCULSNWXGDTJBO-SMDDNHRTSA-N 236.355 3.878 30 30 BHEC CCCCC#CCCCCCCOC(C)=O 5510163 MOQHPDPEMFZABV-UHFFFAOYSA-N 224.344 3.694 30 30 BHEC N#Cc1sc2ccccc2c1Br 259887518 WAIYAUSEFDBRMT-UHFFFAOYSA-N 238.109 3.535 30 30 BHEC CC(C)=Nc1c(Cl)ccc(O)c1Cl 33606956 JJMJCJRISFLLDK-UHFFFAOYSA-N 218.083 3.811 30 30 BHEC N#Cc1c(Cl)nc2c(F)cccc2c1Cl 694971646 JMYZUAVWYUXBGH-UHFFFAOYSA-N 241.052 3.552 30 30 BHEC O=C(C(F)=C1CCCC1)c1ccccc1 39055347 JNABDNAFYAYAGX-UHFFFAOYSA-N 204.244 3.667 30 30 BHEC CCC(/C=C/B1OC(C)(C)C(C)(C)O1)CC 307160180 DFGRRPBVSHPHHC-MDZDMXLPSA-N 224.153 3.610 30 30 BHEC CCB(CC)OC(C)(C)C#C[Si](C)(C)C 195761311 HYZTUKWXSRSYQC-UHFFFAOYSA-N 224.229 3.694 30 30 BHEC C/C(=N\O)c1sc2scc(C)c2c1C 126023 VNRNZOKQGWBYHV-YRNVUSSQSA-N 225.338 3.778 30 30 BHEC C=C[C@H](C)CC(=O)C1=CCCC(C)(C)C1 6036087 UUQUGOSCTSPPIO-NSHDSACASA-N 206.329 3.904 30 30 BHEC SCc1ccc(Oc2ccccc2)cc1 77308478 RRKYCOIMYWGAMS-UHFFFAOYSA-N 216.305 3.909 30 30 BHEC CC(C)=C1C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC1=O 205006030 BRHJBHVGLHMQCU-UVUVOCPQSA-N 234.339 3.570 30 30 BHEC C=C1CC[C@H](C)C(C)(C)[C@H]1/C=C/C(C)=O 100154733 MVPDTCQYNRKWJA-SXDPYWSBSA-N 206.329 3.760 30 30 BHEC N#CC1(c2ccc(F)cc2F)CCCCC1 83882285 GJCMAAIIVRTVJX-UHFFFAOYSA-N 221.250 3.690 30 30 BHEC in-vitro C=CC(=O)OC[C@@H](C)CCCCCCC 111900151 DYJRZZRIXYRTMH-LBPRGKRZSA-N 212.333 3.712 30 30 BHEC CCCCCCCCCCC/C(N)=N\O 95810840 KVACUYQANHDHQF-UHFFFAOYSA-N 214.353 3.654 30 30 BHEC N#Cc1ccc(/C=N/c2ccc(Cl)cc2)cc1 143277 VATCYDHOZGUYKB-LICLKQGHSA-N 240.693 3.962 30 30 BHEC [N-]=[N+]=Nc1ccc(Br)c(F)c1 83826772 ITQFFTWQOVFGPB-UHFFFAOYSA-N 216.013 3.530 30 30 BHEC CCCCCCCCO[C@H](C)OCC 140911510 NQUWVHRLYOEDBH-GFCCVEGCSA-N 202.338 3.746 30 30 BHEC C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)CC(C)=CC[C@H]2C1 256090693 PUKGQEFEWDTAKS-AJNGGQMLSA-N 220.356 3.696 30 30 BHEC CCCCCCCC[P@@](=O)(O)OCC 100313900 IMCARZNNWXRLAN-UHFFFAOYSA-N 222.265 3.569 30 30 BHEC C(CCCCC[C@@H]1CO1)CCCC[C@H]1CO1 34065045 GMOUFZQRQCICEI-OKILXGFUSA-N 226.360 3.685 30 30 BHEC C=C[C@]1(OC(C)=O)CCCC[C@H]1[C@H](C)CC 31475204 KOSQMCNVEGXSCQ-XBFCOCLRSA-N 224.344 3.711 30 30 BHEC C=CCc1c(Cl)cccc1Br 306469411 URFZYHHNTPWMDR-UHFFFAOYSA-N 231.520 3.831 30 30 BHEC C=C(C)[C@@H]1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1 15201148 NMALGKNZYKRHCE-CXTNEJHOSA-N 220.356 3.984 30 30 BHEC CC(=NO)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1 309148773 DIRRYKFZMWOFDR-KBPBESRZSA-N 217.312 3.764 30 30 BHEC C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C 4098308 FGCUSSRGQNHZRW-UMVBOHGHSA-N 218.340 3.904 30 30 BHEC endogenous,in-man C=CCSc1ccccc1Br 96979070 DSCVOFVZYMPYPA-UHFFFAOYSA-N 229.142 3.727 30 30 BHEC C=C1S/C(=N/c2cccc(C)c2)NC1(C)C 167433 BJPODPFNQSXTOS-UHFFFAOYSA-N 232.352 3.611 30 30 BHEC N#CCCN(Cc1ccccc1)c1ccccc1 19804343 ZTTPWPKJVSSSMW-UHFFFAOYSA-N 236.318 3.607 30 30 BHEC C=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=CC[C@H]2C1 256091200 VGHRNFJTQACVIZ-YDHLFZDLSA-N 218.340 3.904 30 30 BHEC CS/C(=N/C#N)Sc1ccccc1Cl 4290414 DRHCVTARQLZMQG-XFXZXTDPSA-N 242.756 3.632 30 30 BHEC C=C(C)[C@H]1C[C@H]2[C@@H](CO)CCC[C@@H](C)[C@H]2C1 256082959 FESUBAPWUIYMFG-RYPNDVFKSA-N 222.372 3.633 30 30 BHEC C=C(C)C(=O)OCC[C@@H](C)CC(C)(C)C 2572027 BBPSWYWJFWHIHC-LLVKDONJSA-N 212.333 3.568 30 30 BHEC C/C(=C1\N=NC(C)(C)[C@@H]1C#N)c1ccccc1 39110778 ATXWDVVAQNUVGL-GMCKNXKJSA-N 225.295 3.802 30 30 BHEC CC1=CCCC(C)(C)[C@@H]1CC[C@H](C)C=O 5766959 VDBFZEMBBKEKPI-WCQYABFASA-N 208.345 3.984 30 30 BHEC CC1(C)CC[C@H]2O[C@]23C(C)(C)[C@@H]2CC[C@]13C2 2567594 VQHLGZRKOZIABH-FIXIBIHLSA-N 220.356 3.770 30 30 BHEC CCCCCCCCCCCOC[C@@H]1CO1 2570020 HNJSJLKMMRCGKX-CQSZACIVSA-N 228.376 3.933 30 30 BHEC CCCCCCCC(=O)NC1CCCCC1 3160623 RHOCTPBIKTXDST-UHFFFAOYSA-N 225.376 3.796 30 30 BHEC N#Cc1cccc(/C=C/c2ccccc2)c1 33847006 CWLWKFGHSCEUQB-MDZDMXLPSA-N 205.260 3.729 30 30 BHEC CCCCCCCCC(C(C)=O)C(C)=O 100058028 KOMWCCYRQJBJDF-UHFFFAOYSA-N 212.333 3.531 30 30 BHEC C[C@@H]1CC(=O)C=C2C[C@@H]3[C@H](C[C@@]21C)C3(C)C 256442356 LVQVBJGXSHXFKV-BXKLLYQPSA-N 218.340 3.594 30 30 BHEC O=C1/C(=C\[C@@H]2CC=CCC2)Cc2ccccc21 1041966 GNSRLPKYMBQBLK-XTCQQWIJSA-N 224.303 3.708 30 30 BHEC C(CCCCC[C@H]1CO1)CCCC[C@H]1CO1 34065047 GMOUFZQRQCICEI-KBPBESRZSA-N 226.360 3.685 30 30 BHEC CCCCCCCC[C@H](C)C(=O)OC 2578923 ZWSMRUGTQTWTII-NSHDSACASA-N 200.322 3.546 30 30 BHEC biogenic C=C(C)[C@@H]1C[C@@H]2[C@H](C)CCC[C@@H](CO)[C@@H]2C1 256082957 FESUBAPWUIYMFG-KHMAMNHCSA-N 222.372 3.633 30 30 BHEC CC[C@]1(c2cccc(OC)c2)CCCC/C1=N\O 4698683 DXQBIKXUBNQJPG-DPEHCCBOSA-N 247.338 3.747 30 30 BHEC CC1=CCCC(C)(C)[C@H]1CC[C@@H](C)C=O 5767002 VDBFZEMBBKEKPI-YPMHNXCESA-N 208.345 3.984 30 30 BHEC CC1=CC[C@@H]([C@H](C)/C=C/CCC=O)CC1 135979919 MAFITFSDTGHHDL-IOKDEZFASA-N 206.329 3.904 30 30 BHEC Cc1ccc(C=CC(=O)c2ccc(F)cc2)o1 2265272084 WCFPLTFZUCXEDH-UHFFFAOYSA-N 230.238 3.623 30 30 BHEC C=C1SC(Nc2ccccc2OC)=NC1(C)C 4693101 DQLHUQCYCSOLCZ-UHFFFAOYSA-N 248.351 3.502 30 30 BHEC CC1=C2CC[C@H](C)C[C@@H]2[C@@H](C(C)C)CC1=O 238790952 BAXDUIVVBWNUFA-GDLCADMTSA-N 220.356 3.984 30 30 BHEC N#CCCCCc1nc2ccccc2s1 45237943 NIXVOTCDTSMFIF-UHFFFAOYSA-N 216.309 3.533 30 30 BHEC CC1=CC(=O)[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C 104962151 BGDCOEHXBFJKSF-FUTJPDQTSA-N 218.340 3.594 30 30 BHEC C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CCC)C1 38645515 NFYWZJFDZXGDJZ-STQMWFEESA-N 222.328 3.631 30 30 BHEC CCCCCCCCCCOCC[C@H](C)O 1997332 UCMHUESBHQTSMQ-AWEZNQCLSA-N 230.392 3.915 30 30 BHEC C#Cc1cc(Cl)c(Cl)c(Cl)c1 404236525 AXMIZQCXBMWSRI-UHFFFAOYSA-N 205.471 3.628 30 30 BHEC C(=NNc1cccc2cccnc12)c1ccccc1 252617531 KVBAKISPEJCLJV-UHFFFAOYSA-N 247.301 3.681 30 30 BHEC C(=N/C1CC1)\c1ccc(-c2ccccc2)cc1 1025351 SMDQGQUZFQVVHK-SFQUDFHCSA-N 221.303 3.935 30 30 BHEC [N-]=[N+]=Nc1ccc(C(F)(F)F)cc1F 229214138 MWEAGOMWMNQMLV-UHFFFAOYSA-N 205.114 3.786 30 30 BHEC N#Cc1cc(Cl)cc(C(F)(F)F)c1Cl 575695875 ZFAOXVJQIVVIEQ-UHFFFAOYSA-N 240.011 3.884 30 30 BHEC C=CC[C@H](/C=C/CCCCC)OC(C)=O 5820039 ZONKUAQAAHCPFG-YGNAEDSMSA-N 210.317 3.631 30 30 BHEC CCCCCCCCCC/C=C/S(=O)(=O)O 111486101 INEXVHNZGZMSSV-VAWYXSNFSA-N 248.388 3.919 30 30 BHEC CC(C)(C)C/C=C/B1OC(C)(C)C(C)(C)O1 2265384960 LEEWEPVDGUQULP-CSKARUKUSA-N 224.153 3.610 30 30 BHEC CCCC[C@H](CNCCS)C1CCCC1 96328025 TWDNKWRABOLRMV-CYBMUJFWSA-N 229.433 3.502 30 30 BHEC F/C=C1\C[C@@]2(F)C=C[C@@]1(F)C(F)(F)C2(F)F 137820026 JCDPRAPWEUDPKW-UGLWGPHMSA-N 246.125 3.501 30 30 BHEC CC(C)=C1C/C=C(\C)CC[C@H]2O[C@@]2(C)CC1=O 219126762 BRHJBHVGLHMQCU-BKTZVYDRSA-N 234.339 3.570 30 30 BHEC O=C1C=C(c2cccc(C(F)(F)F)c2)CCC1 75864778 BYNXYUPDFQYUAY-UHFFFAOYSA-N 240.224 3.842 30 30 BHEC C#C[C@@H](c1ccccc1)c1ccc(CC)o1 39101451 YXGDMQLMFOBXDG-AWEZNQCLSA-N 210.276 3.607 30 30 BHEC Cc1cc(C#N)c2c(c1)-c1ccccc1CC2 1038977 UAEHPWMNGHXJFD-UHFFFAOYSA-N 219.287 3.632 30 30 BHEC C[C@@H]1CC(=O)C=C2C[C@@H]3[C@H](C[C@]21C)C3(C)C 256442360 LVQVBJGXSHXFKV-JWFUOXDNSA-N 218.340 3.594 30 30 BHEC CC(=NO)c1ccc(-c2ccc(F)cc2)s1 308864884 OOKUFFFZIMRMGB-UHFFFAOYSA-N 235.283 3.752 30 30 BHEC CC(C)[C@@H]1C=CC2=CC(=O)C[C@@H](C)[C@]2(C)C1 38171744 JTDZJRBVWBCEDX-JMSVASOKSA-N 218.340 3.760 30 30 BHEC N#Cc1ccc2[nH]c(Cc3ccccc3)cc2c1 66347705 VKYBDBGOLWABIR-UHFFFAOYSA-N 232.286 3.630 30 30 BHEC CCCCCCCC(=O)c1ccc(CCO)cc1 138868512 SMEKUNROPXNPGN-UHFFFAOYSA-N 248.366 3.765 30 30 BHEC C=CCC1(O)C(C)(C)CCCCC1(C)C 5762244 FFYUAKBJWFOMLK-UHFFFAOYSA-N 210.361 3.920 30 30 BHEC CCCCCCCCCC[n+]1ccn(C)c1C 79594270 KRUCABBEJFQKBD-UHFFFAOYSA-N 237.411 3.762 30 30 BHEC Fc1ccc([C@H](S)c2ccccc2)cc1 20476497 QQQXNBWQBFRLIU-CYBMUJFWSA-N 218.296 3.845 30 30 BHEC in-vitro C=C1S/C(=N\c2cc(C)cc(C)c2)NC1(C)C 13463919 MXDHEAGZVKHLNN-UHFFFAOYSA-N 246.379 3.920 30 30 BHEC C#C/C(=C/[C@H]1O[C@]1(C)CCC)c1ccccc1 223689943 AVQXNZUOJCBYIZ-RBXSHCMTSA-N 226.319 3.661 30 30 BHEC CC(C)=CC(=O)C1=C(c2ccoc2)CC[C@@H]1C 2007582 UFRHZDWJDMQBIC-NSHDSACASA-N 230.307 3.998 30 30 BHEC biogenic,in-vitro C=CC[C@@H](Cc1csc2ccccc12)C(=O)O 38613273 VUUQWXGBGKFKDF-JTQLQIEISA-N 246.331 3.721 30 30 BHEC C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO 2507983 OJYKYCDSGQGTRJ-GQYWAMEOSA-N 220.356 3.698 30 30 BHEC endogenous,in-man C=C[C@@H](CSCC)O[C@@H](C=C)CSCC 96334532 LJGQQCJYCNRUJP-RYUDHWBXSA-N 246.441 3.618 30 30 BHEC C=C1CC[C@@H](O)C(=C)CC[C@@H]2[C@@H]1CC2(C)C 13383856 CIIYOYPOMGIECX-MGPQQGTHSA-N 220.356 3.696 30 30 BHEC biogenic C#C[C@](C)(CCC=C(C)C)O[C@@H](C)OCC 5861257 CGENMIVCMHPWGS-UONOGXRCSA-N 224.344 3.524 30 30 BHEC C/C1=C/C(=O)c2c(C)coc2C/C(C)=C\CC1 33955350 XVOHELPNOXGRBQ-LXQMTTSMSA-N 230.307 4.000 30 30 BHEC CSC1=CC(=O)/C(=C\c2ccccc2)S1 15444008 DHFAGGXMBJSCHU-YRNVUSSQSA-N 234.345 3.548 30 30 BHEC CC[C@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 199592050 WHMUSDTWJRKCSL-GCQYFTOKSA-N 236.164 3.515 30 30 BHEC Cc1cc(SCC#N)c(Cl)cc1Cl 4300372 TWEPKKMTDAQVEG-UHFFFAOYSA-N 232.135 3.918 30 30 BHEC C=C(C)c1cc2cc(C(C)=O)ccc2o1 897756 DMYZBECNVZSNRN-UHFFFAOYSA-N 200.237 3.669 30 30 BHEC biogenic,in-vitro C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC(C)=CC[C@@H]2C1 38171571 PUKGQEFEWDTAKS-LJISPDSOSA-N 220.356 3.696 30 30 BHEC C[C@@H]1CC(=O)C=C2CC[C@H](C(C)(C)C)C[C@@H]21 256090319 NPEWVIACCSYRRQ-SCDSUCTJSA-N 220.356 3.984 30 30 BHEC N#Cc1ccc(-c2ccc3[nH]ccc3c2)cc1 6863176 POHRJJCEWJUVEY-UHFFFAOYSA-N 218.259 3.707 30 30 BHEC CCCCB1O[C@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1 196585589 IMUJPBOUZJFWJB-UHXUPSOCSA-N 236.164 3.515 30 30 BHEC CCCCCCCCCSCC(=O)O 79559085 QEQRXSPASCWCFT-UHFFFAOYSA-N 218.362 3.555 30 30 BHEC C#C[C@](C)(CCC=C(C)C)O[C@H](C)OCC 5860760 CGENMIVCMHPWGS-ZIAGYGMSSA-N 224.344 3.524 30 30 BHEC CC1=C2CC[C@H](C)C[C@H]2[C@@H](C(C)C)CC1=O 6037448 BAXDUIVVBWNUFA-ZLKJLUDKSA-N 220.356 3.984 30 30 BHEC N#CCC(=O)c1ccc(Cl)c2ccccc12 38284350 UZJZOCCJBUJHPF-UHFFFAOYSA-N 229.666 3.590 30 30 BHEC c1cc(C2CCCCC2)ccc1OC[C@H]1CO1 38171454 PWOUMDUXOSIEIV-HNNXBMFYSA-N 232.323 3.512 30 30 BHEC C=C(C)C(=O)OC[C@H](C)CCCCCC 5820408 MBKJMZOZZHUVLO-GFCCVEGCSA-N 212.333 3.712 30 30 BHEC CCCC[C@@H](CNCCS)C1CCCC1 96328024 TWDNKWRABOLRMV-ZDUSSCGKSA-N 229.433 3.502 30 30 BHEC C/C=C/C(=O)C1=C(C)CC[C@H](C(C)C)C1 111901907 PIRRESNWUUEAOS-FYJFLYSWSA-N 206.329 3.904 30 30 BHEC C=C(Br)C[C@@H](C#N)c1ccccc1 15042732 PCUOXYSNHJPTSS-NSHDSACASA-N 236.112 3.592 30 30 BHEC N#Cc1c(Cl)cccc1OCc1ccccc1 85645 CEFUICQUABSEPM-UHFFFAOYSA-N 243.693 3.791 30 30 BHEC C=C(C)[C@@H]1CC(=O)[C@]2(C)CC(C)=CC[C@H]2C1 5457640 VGHRNFJTQACVIZ-KCQAQPDRSA-N 218.340 3.904 30 30 BHEC CCC#CCCCCCCCCCCO 5767911 ZAQQXTXRYPDIEV-UHFFFAOYSA-N 210.361 3.903 30 30 BHEC C=C1S/C(=N\c2ccc(C)cc2)NC1(C)C 13463932 PAODIWRCHOVMPS-UHFFFAOYSA-N 232.352 3.611 30 30 BHEC C=CCCCCCCC[C@@H](C)SC(=N)N 96328137 FIPLDDZQAPNJDK-LLVKDONJSA-N 228.405 3.918 30 30 BHEC C=C(C)[C@@H]1CC(=O)[C@@]2(C)CC(C)=CC[C@@H]2C1 256091198 VGHRNFJTQACVIZ-GUTXKFCHSA-N 218.340 3.904 30 30 BHEC C/C(=N/Nc1ccccc1)c1ccccc1 13304788 CPSCIFXVLXCFIQ-QINSGFPZSA-N 210.280 3.523 30 30 BHEC O/N=C(\c1ccccc1)c1ccc(Cl)cc1 4693328 NIMKUYDSEKAHMG-FYWRMAATSA-N 231.682 3.567 30 30 BHEC Cc1ccc(C=Nc2sccc2C#N)cc1 254294069 PLMNWSRRLPBNNI-UHFFFAOYSA-N 226.304 3.679 30 30 BHEC CC1=CCCC(C)(C)[C@H]1/C=C/[C@@H](C)C=O 5766977 AISADLWIINCFJS-HOVLTTNMSA-N 206.329 3.760 30 30 BHEC C#CC(C)(C)NCc1c(C)c(C)c(C)c(C)c1C 63591315 UPILMCXNNDRKCM-UHFFFAOYSA-N 243.394 3.730 30 30 BHEC CCCCCCCCC(=O)OCCC 2515964 HCMSDHYNNJTLRW-UHFFFAOYSA-N 200.322 3.690 30 30 BHEC O/N=C(\c1ccccc1)[C@@H]1CC2CCC1CC2 4321917 SJRJHXJXHYQAPT-CQFXSTRISA-N 229.323 3.691 30 30 BHEC C=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CCC)C1 38645510 NFYWZJFDZXGDJZ-OLZOCXBDSA-N 222.328 3.631 30 30 BHEC CC(=NO)c1ccc(-c2ccccc2)s1 379574369 HVGHVIACTNKFLO-UHFFFAOYSA-N 217.293 3.613 30 30 BHEC C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CC(C)C)C1 3604056 GGESQBHSIRCDBW-KBPBESRZSA-N 236.355 3.877 30 30 BHEC C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)CCC)C1 38645108 AQCLKGPUNWCCQN-AVGNSLFASA-N 224.344 3.711 30 30 BHEC C=C[C@]1(OC(C)=O)CCCC[C@@H]1[C@@H](C)CC 31475215 KOSQMCNVEGXSCQ-YUTCNCBUSA-N 224.344 3.711 30 30 BHEC C[C@@H](C#N)c1ccc(C(=O)c2cccs2)cc1 6020008 OFGUULGKDTVNML-JTQLQIEISA-N 241.315 3.606 30 30 BHEC Cc1cccc(C)c1N=C1SCCS1 74099 YBUQRQJGQNXKEO-UHFFFAOYSA-N 223.366 3.771 30 30 BHEC C=C(C)C(=O)OCCCCCCC(C)C 137578291 XFZOHDFQOOTHRH-UHFFFAOYSA-N 212.333 3.712 30 30 BHEC CCCCCCCC(=O)Oc1ccc(O)cc1 100295216 LFSWQJOBXQBXAT-UHFFFAOYSA-N 236.311 3.658 30 30 BHEC CSC(=CC(=O)c1cccc(F)c1)SC 34317766 CGGPQWFRUOOXFA-UHFFFAOYSA-N 242.340 3.576 30 30 BHEC C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@]31CO1 117585049 JOFOGAWAGWXVMG-MUGBGTHKSA-N 220.356 3.628 30 30 BHEC C#CCCO[C@@H]1CCC[C@@](C)(C(C)C)C1 96341634 OFDQQGDDVGCRSI-ZIAGYGMSSA-N 208.345 3.631 30 30 BHEC CC(=NO)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1 309148777 DIRRYKFZMWOFDR-ZIAGYGMSSA-N 217.312 3.764 30 30 BHEC CC1(C)CC(=O)C(Sc2ccccc2)=C(O)C1 87690 JPJUFVNCHVWWSO-UHFFFAOYSA-N 248.347 3.937 30 30 BHEC CCCC[C@]1(CCC=O)C[C@H]2CC[C@H]1C2 267330441 XFSYDOVQWOWCKZ-IHRRRGAJSA-N 208.345 3.962 30 30 BHEC Oc1ccc(C=Nc2ccc(Cl)cc2)cc1 254501317 QNBYXBOWHMRRAX-UHFFFAOYSA-N 231.682 3.796 30 30 BHEC N#Cc1cn(-c2ccccc2)c2ccccc12 143103487 NZSBDBGFKUZJMZ-UHFFFAOYSA-N 218.259 3.502 30 30 BHEC CCc1cc(Br)c(Cl)c(C#N)c1 263620154 APMOOHFEKKEXHV-UHFFFAOYSA-N 244.519 3.537 30 30 BHEC COc1cc(C#N)c2ccc3ccccc3c2c1 133650 LUFDEFZTDTXFCP-UHFFFAOYSA-N 233.270 3.873 30 30 BHEC Clc1ccc(N=C2SCCS2)cc1 74134 ZFOLZESUWMIGLA-UHFFFAOYSA-N 229.757 3.808 30 30 BHEC CCCCCCCCCCCCNC[C@H](C)O 110163433 QZOMSYGNYBDMCH-HNNXBMFYSA-N 243.435 3.878 30 30 BHEC CCCCCCCCCOC(=O)CC 100312683 MPSVBCFDONBQFM-UHFFFAOYSA-N 200.322 3.690 30 30 BHEC CCCCCCCCCC(=O)OCCS 100300463 ZXNNPJMEFLZCMP-UHFFFAOYSA-N 232.389 3.600 30 30 BHEC CCCCCCCCn1scc(Cl)c1=O 111420860 PHXZQPLQBTYCFV-UHFFFAOYSA-N 247.791 3.924 30 30 BHEC CC(=O)/C(C)=C/[C@@H]1[C@H](C)C=C(C)C[C@H]1C 256081469 PBKBMLILZYXPBO-XMZVZTNKSA-N 206.329 3.760 30 30 BHEC SCc1cccc(Oc2ccccc2)c1 34277505 BBYMAHJPOVVDMU-UHFFFAOYSA-N 216.305 3.909 30 30 BHEC N#CCCCc1ccc(Cl)c(Cl)c1 95829622 YZGXEAKPVOFBSJ-UHFFFAOYSA-N 214.095 3.840 30 30 BHEC in-vitro C#CCCO[C@@H]1CCC[C@](C)(C(C)C)C1 96341635 OFDQQGDDVGCRSI-KGLIPLIRSA-N 208.345 3.631 30 30 BHEC CCCCB1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@@]2(C)O1 256421986 IMUJPBOUZJFWJB-GFQSEFKGSA-N 236.164 3.515 30 30 BHEC C=C[C@@]1(OC(C)=O)CCC[C@@H]1CC=C(C)C 5158888 URFMDPOQTRBASQ-ZIAGYGMSSA-N 222.328 3.631 30 30 BHEC CCCCCCCCCCOC(=O)CCS 111875265 XIZMMPKZMJWKFV-UHFFFAOYSA-N 246.416 3.990 30 30 BHEC C(#Cc1ccccc1)/C=C/C#Cc1ccccc1 96328834 ZZOLVPYFGLQRQS-OWOJBTEDSA-N 228.294 3.646 30 30 BHEC c1cc(C2CCCCC2)ccc1OC[C@@H]1CO1 38171453 PWOUMDUXOSIEIV-OAHLLOKOSA-N 232.323 3.512 30 30 BHEC CCCCCCCCCC[C@H](O)CS 100301877 GGMUJCCSBRQVTP-LBPRGKRZSA-N 218.406 3.808 30 30 BHEC CC1=CC[C@H]([C@H](C)/C=C/CCC=O)CC1 135979907 MAFITFSDTGHHDL-HXINVUTJSA-N 206.329 3.904 30 30 BHEC C=CC(=O)c1ccccc1OCc1ccccc1 309946427 DJMFJYDVQQPGQS-UHFFFAOYSA-N 238.286 3.634 30 30 BHEC [N-]=[N+]=Nc1ccc(F)c(C(F)(F)F)c1 40713109 REDVERRORBBBBM-UHFFFAOYSA-N 205.114 3.786 30 30 BHEC in-vitro C=C1CC[C@@H]2[C@@H](CC2(C)C)C(=C)CC[C@@H]1O 14920714 CIIYOYPOMGIECX-MJBXVCDLSA-N 220.356 3.696 30 30 BHEC biogenic C=C[C@]1(C)Cc2occ(C)c2C(=O)[C@@H]1C(=C)C 100824325 ZVMJXSJCBLRAPD-DZGCQCFKSA-N 230.307 3.711 30 30 BHEC endogenous,in-man C=C[C@@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C 22002487 DLEFXRUYVNNBFL-ROJDOSBLSA-N 246.350 3.571 30 30 BHEC C[C@H](Oc1ccccc1C#N)c1ccccc1 20077430 SFKUHQBTHQVXIV-LBPRGKRZSA-N 223.275 3.698 30 30 BHEC CCCCCCCCC(=O)OC(C)C 2564119 DVFZGWDMFKTMFQ-UHFFFAOYSA-N 200.322 3.689 30 30 BHEC endogenous,in-man C#C[C@H](c1ccccc1)c1ccc(CC)o1 39101452 YXGDMQLMFOBXDG-CQSZACIVSA-N 210.276 3.607 30 30 BHEC Cc1ccc(Oc2ccccc2C=NO)cc1 254387078 NSDKIRMVHAJUHF-UHFFFAOYSA-N 227.263 3.595 30 30 BHEC N#Cc1sccc1COc1ccc(Cl)cc1 107580 UQBOSONJNNQPOM-UHFFFAOYSA-N 249.722 3.852 30 30 BHEC CCC(=O)/C=C/[C@@H]1CC(C)=C[C@H](C)[C@@H]1C 111408928 BDPMZGRDZVBAGE-PDSHNHIRSA-N 206.329 3.760 30 30 BHEC CC[C@@H](CCCC=O)c1ccc(C)cc1 33637361 ZLJBIAXKACXRHZ-ZDUSSCGKSA-N 204.313 3.858 30 30 BHEC C=C(C)[C@@H]1CCC(C)=C1C[C@H](C)COC(C)=O 5766495 RCULSNWXGDTJBO-FZMZJTMJSA-N 236.355 3.878 30 30 BHEC C=C[C@]1(OC(C)=O)CCC[C@@H]1CC=C(C)C 5158891 URFMDPOQTRBASQ-KGLIPLIRSA-N 222.328 3.631 30 30 BHEC CCC(=O)/C=C/[C@@H]1CC(C)=C[C@H](C)[C@H]1C 256081167 BDPMZGRDZVBAGE-UDCITMJMSA-N 206.329 3.760 30 30 BHEC CC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1 100380510 XGQWIZYOHSRQEN-LZYBPNLTSA-N 243.228 3.777 30 30 BHEC CCCCCCCCCCCC[C@H](N)CN 59260572 BFULMBAYDYVSRO-AWEZNQCLSA-N 228.424 3.583 30 30 BHEC C[C@@H]1CC(=O)C=C2CC[C@@H](C(C)(C)C)C[C@@H]21 38171694 NPEWVIACCSYRRQ-MPKXVKKWSA-N 220.356 3.984 30 30 BHEC C=C[C@H](O)[C@H]1[C@@H]2C=C(C)[C@H](C[C@H]2C(C)C)[C@H]1C 256874137 LEPGSXUGAUWCHA-HLZFJGBKSA-N 234.383 3.654 30 30 BHEC CCCC[C@@]1(CCC=O)C[C@H]2CC[C@H]1C2 267330442 XFSYDOVQWOWCKZ-MELADBBJSA-N 208.345 3.962 30 30 BHEC C=C(C)c1cc2cc3ccc(=O)oc3cc2o1 13372799 ILVSRSSJBQSUJM-UHFFFAOYSA-N 226.231 3.572 30 30 BHEC biogenic CC[C@@]1(c2cccc(OC)c2)CCCC/C1=N\O 18068969 DXQBIKXUBNQJPG-IDTYTIONSA-N 247.338 3.747 30 30 BHEC C=C1CC[C@@H]2[C@@H](CC2(C)C)C(=C)CC[C@H]1O 13383855 CIIYOYPOMGIECX-BFHYXJOUSA-N 220.356 3.696 30 30 BHEC biogenic C=C(C)[C@@H]1CC=C(COC(=O)CC(C)C)CC1 3604058 YOKIAMRQWJSVRG-CQSZACIVSA-N 236.355 3.878 30 30 BHEC C=CCc1ccc(OCCCC)c(OC)c1 33607537 UHKLUPWESCIICB-UHFFFAOYSA-N 220.312 3.603 30 30 BHEC CC[C@@H]1CS/C(=N\c2c(C)cc(C)cc2C)N1 13467645 SOVRSTPUQDXNIB-GFCCVEGCSA-N 248.395 3.714 30 30 BHEC C[C@@H]1CC(=O)C=C2C[C@@H]3[C@@H](C[C@@]21C)C3(C)C 100115540 LVQVBJGXSHXFKV-QGMIFYJMSA-N 218.340 3.594 30 30 BHEC CCC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@H]1C 256081219 FDKVIOKCJHJJNX-MBWJUEOUSA-N 206.329 3.760 30 30 BHEC CC(C)(C)c1ccc(C(C)(C)C#N)cc1 34119815 XYGURMFNVKMOLN-UHFFFAOYSA-N 201.313 3.785 30 30 BHEC C#C[C@](C)(O)CC/C=C(\C)CCC=C(C)C 5158576 ZNVPGYAGXVEAFP-GOFCXVBSSA-N 220.356 3.844 30 30 BHEC C=CC(=O)OC[C@H](C)CCCCCCC 111900149 DYJRZZRIXYRTMH-GFCCVEGCSA-N 212.333 3.712 30 30 BHEC