smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\CC=C(C)C)COC(=O)[C@@H]12 38882551 XAYKOAOCYIJVBD-FQLGSSKISA-N 316.441 4.346 30 1 DIEF CCCCCCCCC/C=C1\CC[C@H](CN2CCOCC2)C1=O 73278707 DJBFJQYPTAWVDL-SZVPOVDMSA-N 321.505 4.365 30 1 DIEF Cc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(C)c1Cl 96924167 FPUWYZNOWMNSNO-VOTSOKGWSA-N 302.757 4.264 30 1 DIEF CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C#N 101115153 FOYPNVLAYSNOIF-CZIWCDLHSA-N 322.408 4.057 30 1 DIEF CC(C)=CC(=O)CC(C)=CC[C@@H]1O[C@]1(C)C=CCC(C)=CCO 2356422938 YWIMDMMGJHSTKV-VQTJNVASSA-N 318.457 4.291 30 1 DIEF CC1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccccc3)c2O1 198315205 SQDZRLDQWVTYLW-CSKARUKUSA-N 306.361 4.473 30 3 DIEF C=C(C)[C@@H]1CC[C@@]23C=C(CO)[C@@H](CC2)C[C@@H]3[C@@]1(C)CCC(=O)O 14508501 NCWHRVFLXKWJCW-LFWUDYNKSA-N 318.457 4.179 30 1 DIEF biogenic C=C1C[C@]23C(=O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@@H]3O 28972598 FKUNRSJLNKRKMY-QAINLGQKSA-N 302.458 4.125 30 1 DIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccc2F)n1 29125350 DORVVOYVWWWLAW-UHFFFAOYSA-N 318.273 4.200 30 1 DIEF O=C(O)CCCC#C/C=C/CCCCC#C/C=C/Br 34165736 SZAPXCHRVBBPHP-GRRSNZMVSA-N 323.230 4.273 30 1 DIEF CCCCCCC[C@@]1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O 73242860 DAEWNOXENTWUSZ-QGZVFWFLSA-N 314.389 4.255 30 1 DIEF Cc1nc(C#Cc2ccc(-c3cc(F)ccc3C)nc2)cs1 115643543 UMBKRWKMSIZIAA-UHFFFAOYSA-N 308.381 4.361 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C(O)=C(/CO)CCO 195018863 OBPMEEJWVNFCTQ-ULSACLSOSA-N 322.489 4.362 30 1 DIEF CSc1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587190603 MCXWGRHKKHZQEP-LLVKDONJSA-N 309.394 4.296 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(F)ccc2c1 587917659 NQKQXRLNAIZDIW-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NO)CC[C@@H]12 2356389486 WNJVMVZIGIACNN-JLZSVDHQSA-N 303.446 4.140 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 2356488077 YMYLSONMRJEVBJ-PPLKHSGQSA-N 318.457 4.321 30 1 DIEF C=C1CC[C@@]2(O)[C@@H]1C=C(C(C)C)CCC1=CCC[C@@]2(C)OC1=O 2356597949 ZTUIIYMJYWAVHP-MISYRCLQSA-N 316.441 4.082 30 1 DIEF CC1=C[C@@H]2OCC(CO)=C2CC[C@]2(C)O[C@@H]2CCC(C)=CCC1 2356790826 GAXABMNBAMHBPC-ZCNNSNEGSA-N 318.457 4.078 30 1 DIEF CCC1=C(C)C(=O)[C@@]2(CCC=C(C)[C@@H]2CC=C(C)C)C(=O)O1 14616193 ZAPRMARLSZLHMW-KXBFYZLASA-N 302.414 4.495 30 1 DIEF biogenic CCCCCCC[C@]1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O 73242859 DAEWNOXENTWUSZ-KRWDZBQOSA-N 314.389 4.255 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncnc1CCC(C)C 587903369 PRQBHOFKVVZDJL-UHFFFAOYSA-N 314.816 4.127 30 1 DIEF C[C@@]1(c2ccc(C#N)s2)c2c(F)cccc2C[C@@H]2CCCN21 963088281 DIKHTASQUCOJGH-SCLBCKFNSA-N 312.413 4.043 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=C[C@H](O)OC1=O 2356517634 PMONONMIPQPEHV-WOCWXWTJSA-N 316.441 4.143 30 1 DIEF CC1=C2c3ccc(O)cc3C[C@]2(Cc2ccccc2)CCC1=O 12353799 ADTLCXAJDYLQPZ-OAQYLSRUSA-N 304.389 4.314 30 1 DIEF C=C(C)CN(CC)c1cc(Oc2cccc(Cl)c2)ncn1 82067771 QQZQBSQCKACWQR-UHFFFAOYSA-N 303.793 4.325 30 1 DIEF Cc1ncc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)s1 95601531 LIDRYPOUXPJLGX-UHFFFAOYSA-N 308.410 4.359 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H](CC[C@]3(C)O)[C@@H]12 299810276 PTQMMNYJKCSPET-OCKKNLLRSA-N 302.458 4.125 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2cc(OC(F)(F)F)ccc2[nH]1 587158281 VVQGKSPROYSHJD-UHFFFAOYSA-N 321.233 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cn2ccnc12 587912495 QCPOKYDOCYDECL-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF CC=CC=CC=CC=CC(=O)CC=C1CC=C(OC)[C@@H](OC)C1 2356332751 IMBBXWKDVFCXBF-FQEVSTJZSA-N 314.425 4.456 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)CCCC(CO)=CC[C@@H]12 2356616213 SXRMBYZSTKWCAI-RBUKOAKNSA-N 316.441 4.250 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(CO)(CO)CCC[C@@]21C 2356660079 DIJDCROCSCAQAD-CEXWTWQISA-N 304.474 4.252 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H](O)[C@@H](C(C)(C)O)CC1 2356795374 LXQCWNJHELXWBL-GNBUJSLZSA-N 322.489 4.139 30 1 DIEF CC#Cc1cc2c(cc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c1cccc(-c2csc(N/N=C(\C)c3ccco3)n2)c1 58568633 VLJFMSZFLPEYCT-WOJGMQOQSA-N 313.382 4.248 30 1 DIEF CCCCCCCC(=O)OCC[C@@H]1CC(CC)(CC)C(=O)O1 103288054 SCGIUXIWMFXILQ-OAHLLOKOSA-N 312.450 4.402 30 1 DIEF CCOP(=O)(C#Cc1cccc(C(F)(F)F)c1)OCC 222438576 MSJRXGFWRWIMQU-UHFFFAOYSA-N 306.220 4.281 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@]2(C)C[C@H]1O 2356307449 XOQRLJYANAGGQG-LCWAXJCOSA-N 318.457 4.075 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]2CC1 2356562487 YTULBIIRXFWHFX-XNFNUYLZSA-N 302.458 4.293 30 1 DIEF CC1=CCCC(CO)=CC=C(C(C)(C)O)CC[C@]2(C)O[C@@H]2CC1 2356793643 KRBNSPIKWSSQKL-QUCCMNQESA-N 320.473 4.060 30 1 DIEF CC1=C2C[C@H]3C[C@H](CO)[C@@H](C4CCCC4)[C@]2(CC1=O)C3(C)C 85549689 FEGGHORGSXOFME-YZDADXEPSA-N 302.458 4.127 30 1 DIEF biogenic,in-vitro C#Cc1c(-c2cccc(Cl)c2)oc2cc(O)c(C(=O)O)cc12 96272281 CFVFSIMHAATJSB-UHFFFAOYSA-N 312.708 4.138 30 1 DIEF CCC(=O)/C=C\C=C\C=C\C(=O)CCCCCCCC(=O)O 221479657 PQPRTPXWQQQKJC-MZENEDPOSA-N 306.402 4.019 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CO)C[C@@H](O)C[C@@]3(C)[C@@H]2CC1 238761134 YDCSRZAYXXMRIQ-PJBUMPDVSA-N 304.474 4.085 30 1 DIEF CN(C(=N)Nc1cccc2ccccc12)c1ccc(F)c(C#N)c1 299825095 WDTSPLMUJPFHRM-UHFFFAOYSA-N 318.355 4.334 30 1 DIEF C[C@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587188443 RCEMMXBHTHWBLN-GFCCVEGCSA-N 319.364 4.018 30 1 DIEF N#CC[C@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587509253 YXPIFQGPFFSHQR-HXUWFJFHSA-N 309.409 4.373 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@](C)(O)CCC=C(C)CCC=C(C)CC[C@H]12 2356626982 RGQJGXXQDMYQRO-QWFCFKBJSA-N 318.457 4.472 30 1 DIEF C=CCCCCCCC[C@H](O)[C@H]1C[C@H](O)[C@@H](CCCCC)O1 14723895 ZPHRIOPZYRKRRG-INDMIFKZSA-N 312.494 4.363 30 1 DIEF COc1ccc2c(N/N=C/c3cccc(Cl)c3)ccnc2c1 45231298 TXYNOZAKGCMYCR-RGVLZGJSSA-N 311.772 4.343 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@]1(O)C3 100780516 QFVOYBUQQBFCRH-INMFKVEZSA-N 318.457 4.155 30 1 DIEF endogenous,in-man N#Cc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901569 NJNKDAZWQMEBKS-UHFFFAOYSA-N 309.328 4.094 30 1 DIEF N#Cc1cc(F)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505636 PNSUKHIJEAKCDV-LJQANCHMSA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2ccc(C=O)nc12 587911913 XIIWCRGGLFKNJP-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF CC(C)=CCOc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1 2356521964 SFXYAAFUXNWNQF-UHFFFAOYSA-N 324.376 4.339 30 1 DIEF CC[C@@H](C)CCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356567152 JKGBFPRGTCIICN-HUUCEWRRSA-N 323.477 4.395 30 1 DIEF C=C[C@]1(C)CC[C@]2(CO)C3=CC[C@H](O)C(C)(C)[C@H]3CC[C@H]2C1 2356567521 XHDDXJBGGUJQQL-OUEOUJKYSA-N 304.474 4.085 30 1 DIEF CC(C)(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 7559 QMRSXGBMPVBVAO-PXNMLYILSA-N 310.349 4.012 30 1 DIEF CC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)s3)cc21 13488866 XSBJYXLVQYKJTL-UHFFFAOYSA-N 300.408 4.249 30 1 DIEF CCCc1cc(-c2ccc(C)c(C(F)(F)F)c2)nc(C#N)n1 58602678 VVTIXYQVNYENBM-UHFFFAOYSA-N 305.303 4.295 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3CC[C@@]2(O)C1 58603086 PJBQQIKTIGUTST-FMPVVUMJSA-N 320.473 4.401 30 1 DIEF COc1ccc2c(N/N=C\C=C\c3ccccc3)ccnc2c1 64573965 IBINAAGFTOSQHQ-ZKHIPCNCSA-N 303.365 4.355 30 1 DIEF CC1=C(O)[C@](C)(Cc2cccc(C(F)(F)F)c2)SC1=O 101074570 CGBJAVSHCRNUBS-ZDUSSCGKSA-N 302.317 4.112 30 1 DIEF C=C1CC/C=C(\C)C[C@@H]2O[C@@]23[C@H](C(C)C)C(=O)C[C@@]3(C)CC1=O 238747738 GBQBSZHGWQDJFQ-SJKRNHSQSA-N 316.441 4.021 30 1 DIEF CC[C@H]1OCCC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586914541 WHWRPSFQBGDAPH-QMTHXVAHSA-N 323.318 4.126 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2)cc1 587908050 SQNUPRCJLCDRAU-UHFFFAOYSA-N 311.812 4.349 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnccc1-c1cccnc1 587909898 BZAZKZHOHOYGAI-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1 27091140 ONABDOMWRCXLPX-KRWDZBQOSA-N 317.429 4.026 30 1 DIEF in-vivo N#Cc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1 95578900 IPYLXIRSDAUFJF-UHFFFAOYSA-N 310.360 4.351 30 1 DIEF CCCCCCCCN1CCN2CCc3ccc(F)cc3[C@H]2C1 299811206 PAJOAANINQQILW-HXUWFJFHSA-N 318.480 4.401 30 1 DIEF C=C[C@]1(c2ccccc2)c2cc(OC)ccc2CCN1C(C)C 962048134 WRPPPQCSSKVSNL-NRFANRHFSA-N 307.437 4.391 30 1 DIEF CCC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772601776 XMCRTBJHEMSGSR-NQDXEQBQSA-N 321.424 4.491 30 1 DIEF C=C(C)CC(=O)C=C(C)CCOc1ccc2ccc(=O)oc2c1 2356579980 MHBHKIGMBRHPJH-UHFFFAOYSA-N 312.365 4.044 30 1 DIEF C=CCc1cc(OCCCC)ccc1OCCCNC(C)C 13743795 BLGFFZRIKMFSOM-UHFFFAOYSA-N 305.462 4.361 30 1 DIEF in-vitro CC#CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 29246599 QRJHCXJOYLGXCC-UHFFFAOYSA-N 324.767 4.418 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)C1 40414372 IRGVGKNVASOSJW-FCECOGMUSA-N 320.473 4.347 30 1 DIEF F[C@H]([C@@H](F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 44430316 CFFHSACFFDWUFU-JCYAYHJZSA-N 302.058 4.058 30 1 DIEF C=CCc1cc2c(cc1O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 45299099 ZEACHMAUZGHOTQ-WLRWDXFRSA-N 310.349 4.087 30 1 DIEF COc1ccc(N(C)c2nc(N=[N+]=[N-])nc3ccccc23)cc1 90366901 KZLTYCZTNLDDTE-UHFFFAOYSA-N 306.329 4.348 30 1 DIEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 105388354 NSEYFSBDXKNLSC-CLKWJJAWSA-N 316.397 4.387 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCC2=O 587908283 XSMOIGBPSWJYOQ-UHFFFAOYSA-N 310.780 4.267 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncc(OC)c2ccccc12 587913183 JLGOCPXIEBLIMP-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF Cc1ccc2occ(/C=N/c3ccc(Cl)cc3O)c(=O)c2c1 1772572367 WXWJNDIAGGUZPP-UFWORHAWSA-N 313.740 4.211 30 1 DIEF O=C1/C(=C/c2ccccc2OC(F)(F)F)Cc2ccc(O)cc21 1772656542 HSDVFHDRAMMPGW-XYOKQWHBSA-N 320.266 4.113 30 1 DIEF O/N=C(\Cc1ccccc1)c1cc(-c2ccc(O)cc2)ccc1O 1857765923 IKJGXOWMKKGLHD-XUTLUUPISA-N 319.360 4.186 30 1 DIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CCO 2356572005 MPRQZSZQZSSFCW-AXDKOMKPSA-N 306.490 4.475 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(CO)C[C@@H](O)C[C@]3(C)[C@H]2CC1 85774034 YDCSRZAYXXMRIQ-UPQMVPBKSA-N 304.474 4.085 30 1 DIEF biogenic,in-vitro C=C1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2C[C@@H]1CC3=O 101079013 CLDFJAHUCRFIDS-QXUJUKQOSA-N 300.442 4.333 30 1 DIEF N#Cc1cc(F)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505631 PNSUKHIJEAKCDV-IBGZPJMESA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(O)c(F)c(Cl)c1 587915352 LQMDBLLVVVOJQE-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF CN(C/C=C/c1ccc(C#N)cc1)Cc1coc2ccccc12 1772646158 PCSHRMWGNBWPDC-SNAWJCMRSA-N 302.377 4.450 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]21C 2356798712 SUGHBXLTPIMPNS-UIXUWTQFSA-N 302.458 4.291 30 1 DIEF O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2ccc(O)cc21 28475010 VLWGJOKKTBWWGO-UHFFFAOYSA-N 314.340 4.253 30 1 DIEF COc1ccc(/C(O)=C/C=N/c2ccccc2F)cc1OC 104700566 XZSFBLLERNFLBL-SUQUQSPJSA-N 301.317 4.144 30 1 DIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(O)=C(/CO)CCO 169309034 OBPMEEJWVNFCTQ-FFEWPRFISA-N 322.489 4.362 30 1 DIEF COc1cccc(C2(c3nc4ccc(C#N)cc4[nH]3)CCCC2)c1 587933098 JWTCTKIKJGWFBX-UHFFFAOYSA-N 317.392 4.303 30 1 DIEF C=CCOC(=O)CCC(=O)c1cc(C(C)C)c(OCC)cc1C 1857565670 LJJOVMUVIXWESA-UHFFFAOYSA-N 318.413 4.209 30 1 DIEF CC1=CC[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC[C@@]2(C)O[C@H]2CC1 2356464219 BENAJMGICVAPFH-IVDHNXQLSA-N 322.489 4.379 30 1 DIEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CCO)CC[C@H]12 2356634400 GTFBHNPCFFFQRW-FXCJMKEASA-N 314.469 4.293 30 1 DIEF CC1(C)CCC[C@]2(C)[C@H](C=Cc3ccoc3)C(CO)=CC(=O)[C@H]12 2356780455 WXFNTSIVLQOLIB-YVWKXTFCSA-N 314.425 4.243 30 1 DIEF C=C(C)C1=CC=C(C)CCC(=O)[C@H](C)CC[C@H](O)[C@](C)(O)CC1 2356782693 KBGILZAVPNGPNK-LSTHTHJFSA-N 320.473 4.107 30 1 DIEF C=C1CCC=C(C)C[C@@H]2[C@H](CC=C(C)[C@@H](O)C[C@H]1O)C2(C)C 2356805129 ZPVVECCNMLRGIO-MANSERQUSA-N 304.474 4.393 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cc1OC 587915689 SQSDJHVVIXQNSO-UHFFFAOYSA-N 304.748 4.205 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(SCC#N)c1 587919573 QKXVEHIPNSABAY-UHFFFAOYSA-N 313.809 4.364 30 1 DIEF C=CCc1cccc2nc([C@H](C)[C@H](O)c3ccc(OC)cc3)[nH]c12 587936970 NGXHBRLAJWGHLN-YJYMSZOUSA-N 322.408 4.137 30 1 DIEF CC1=CCC[C@](C)(O)[C@@H]2C=C(C(C)C)[C@@H](C[C@]3(C)O[C@H]3CC1)O2 1857616907 JGZXPWGYSZPDEM-DEPCRRQNSA-N 320.473 4.155 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@@]21C 2356472329 SWIIQEZMLWUBRB-LTFPLMDUSA-N 304.474 4.251 30 1 DIEF C=C1CCC=C(C)CC[C@H](O)[C@@]2(C)CCC(=C[C@H]1O)C(C)(C)O2 2356785325 ABENTLPUKBXAOM-WSTZPKSXSA-N 320.473 4.059 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@H]2[C@H]1CC[C@H]1C(C)(C)C(=O)CC[C@]21C 5742282 VINLDSTZNWURGA-ZPFYTHJMSA-N 302.458 4.149 30 1 DIEF N#Cc1ccc2[nH]cc(C3=CC[C@H](N4CCCCC4)CC3)c2c1 29549861 YHEDKBGNEHMPML-KRWDZBQOSA-N 305.425 4.461 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3 105397259 GVGJRXSJJHLPGZ-KHUABEEFSA-N 318.457 4.011 30 1 DIEF C=C[C@H]1CN(C(C)=O)CC[C@H]1CCCc1ccnc2ccccc12 136291358 WCADABAIXGAAAG-ZWKOTPCHSA-N 322.452 4.228 30 1 DIEF CN1Cc2cc(C#N)ccc2[C@H](c2ccc3sccc3c2)C1 164720338 VBHKUWHGDVHSSQ-SFHVURJKSA-N 304.418 4.350 30 1 DIEF C=C1C(=O)[C@@]23C[C@H](O)[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238769401 QNWYJYRNHBMZCC-YSBNHYEQSA-N 302.458 4.125 30 1 DIEF Cc1cc(=NN=Cc2ccccc2Cl)c2cc(F)ccc2[nH]1 253683286 MKHBWDWHTQBZAT-UHFFFAOYSA-N 313.763 4.204 30 1 DIEF C#Cc1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522478 HXHVNLXPINJZJX-JOCHJYFZSA-N 316.400 4.427 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)cccc1C(C)=O 587914829 DLDDSCLTLJNCAL-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF C=C[C@](C)(O)CCC=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O 2356484358 RCJNRKCNSIKNEE-PXNSSMCTSA-N 322.489 4.353 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@@H]1O[C@H]13 2356537605 YRQOXRMIOKJPRU-GCVOUQLGSA-N 302.458 4.366 30 1 DIEF CC1(C)CCC[C@]2(C)[C@@H](C=Cc3ccoc3)C(CO)=CC(=O)[C@H]12 2356780452 WXFNTSIVLQOLIB-ILZDJORESA-N 314.425 4.243 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(O)C1 28968265 UIVFXGICZLHPQO-CJEFFJQMSA-N 306.490 4.307 30 1 DIEF biogenic,in-vitro CCCCc1nc(Cl)c(/C=C/C(=O)c2ccccc2)n1C 72111455 FWFVSHNEDYHCJD-VAWYXSNFSA-N 302.805 4.312 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@@H]3CCCC(C)(C)[C@@]3(O)CC[C@@H]2C1 95910692 DAYCQDHOOFRPCS-ZHAUUAPESA-N 306.490 4.307 30 1 DIEF biogenic,in-vitro Cc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Br 587953628 NXKLMTPUQPEFLB-UHFFFAOYSA-N 311.182 4.034 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O 2356401754 NSNMHKUUPKEUIZ-VPWXQRGCSA-N 316.441 4.228 30 1 DIEF CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356640972 XAVBAMQBZQMIJG-RXBWTVHKSA-N 316.441 4.082 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(COCC(C)C)CCC=C(C)CC[C@H]12 2356766022 FEGNYEBPPADXDB-QZTJIDSGSA-N 304.430 4.204 30 1 DIEF Cc1coc2c1[C@H](C(=O)C(C)C)[C@@]1(C)C(=CCC[C@H]1C)C2=O 2356780237 PYPZEDQQBAVKFJ-KPAZRMRSSA-N 300.398 4.456 30 1 DIEF CC=CC1=C(O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@]32C)C1=O 2356848993 PKJLKIUDWLIKGU-HXUWFJFHSA-N 308.377 4.066 30 1 DIEF Fc1cc(F)cc(/C=N/Oc2ccccc2C(F)(F)F)c1 13611045 HANSNSDMBUDIBU-DNTJNYDQSA-N 301.214 4.397 30 1 DIEF C=C1C(=O)c2ccc(OC)cc2O[C@H]1c1ccc(Cl)cc1 26015640 DHHGOQARSLWWER-QGZVFWFLSA-N 300.741 4.221 30 1 DIEF COc1cccc(-c2csc(N/N=C(\C)c3cccnc3)n2)c1 58548455 JMGATCXNTDSLKX-UDWIEESQSA-N 324.409 4.050 30 1 DIEF C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)CC(=O)C[C@@]2(C)CC[C@H]1O2 165841886 AWEQBHZSWLHAGK-MBJQOWPYSA-N 320.473 4.203 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@H]1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 238743697 GGPQVYIBFAAXCB-ONCXSQPRSA-N 302.458 4.435 30 1 DIEF biogenic,in-vitro O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1-c1cccnc1 27307612 JAKAHTATZJQAHM-VQHVLOKHSA-N 317.344 4.056 30 1 DIEF N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1 45498220 LQQPWBQKAOPXPO-UHFFFAOYSA-N 314.323 4.074 30 1 DIEF FC(F)(F)c1ccc2[nH]cc/c(=N/N=C\c3ccccc3)c2c1 64622116 VNZHZWYIOCTZHM-JJFYIABZSA-N 315.298 4.122 30 1 DIEF CC(/C=C/C(=O)NO)=C\[C@H](C)Oc1cccc(-c2ccccc2)c1 66104638 BDBQTCFLZWCDDN-NSXHCLEGSA-N 323.392 4.129 30 1 DIEF C=C(C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C(=C)C)C[C@]2(C)[C@H]1C 238733245 XGVFHLNMMMTRIB-GCVCFTOTSA-N 302.414 4.002 30 1 DIEF Cc1ccc(-c2nc(-c3nc4ccc(C#N)cc4[nH]3)cs2)o1 587016373 KUDQDZVMTIPQBI-UHFFFAOYSA-N 306.350 4.127 30 1 DIEF N#Cc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1 587081065 QTAZJDPDOGUGNE-UHFFFAOYSA-N 306.756 4.091 30 1 DIEF C#C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587524482 NNVTZDOOWKKPGA-OAQYLSRUSA-N 302.373 4.059 30 1 DIEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccccc2)c1 1857597916 SUVUEHKSVZOZQO-UHFFFAOYSA-N 322.360 4.013 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCC[C@]1(C)O[C@H]1CC[C@@]2(C)O 2356601388 UORKGCGVAYLWPF-KYRVCDIISA-N 320.473 4.155 30 1 DIEF C/C(CO)=C1\CC/C(C)=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@@H]1O 3926300 OCOAWCHMDBWDLR-RICYMHJGSA-N 320.473 4.060 30 1 DIEF COc1cc2c3c(ccc(-c4ccccc4)c3c1O)C(=O)C(O)=C2 15266301 DCZSXXOUFZGESF-UHFFFAOYSA-N 318.328 4.316 30 1 DIEF biogenic CC(C)(C)/N=C(\S)C1=C(O)C(C)(C)Oc2ccc(C#N)cc21 100838206 OQQGWHOKCWDYPI-UHFFFAOYSA-N 316.426 4.125 30 1 DIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C#N)cc1)CC2=O 587470634 VFBLWHKVECVPEH-FQEVSTJZSA-N 321.376 4.097 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@@H]2CC1 2356496700 YDVNGHMXZNRYKV-FGSPNWDHSA-N 302.458 4.291 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)C[C@H](O)C[C@@]21C 2356524190 USNLWGSHMJHWQY-HPUSYDDDSA-N 318.457 4.343 30 1 DIEF CCCCCCCC(C)=CC(=O)C=C1NC(=O)[C@@H](CCCC)O1 2356659416 BQYVBCJENILKAK-QGZVFWFLSA-N 321.461 4.409 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@H]2CC[C@@H](C)[C@@](C)(CC1)[C@H]2C=O 2356678151 VEIJXOFPJWWIIJ-PCMNTEJDSA-N 318.457 4.101 30 1 DIEF CCCCCCCCCCCC[S@@](=O)CC[S@](=O)CC 71296068 YKASBPGSOXRIOV-PMACEKPBSA-N 322.580 4.425 30 1 DIEF C#CCc1c(Cl)cc(N/C=N/OC/C=C\Cl)cc1Cl 103181724 CMXPMLIGUFKQOV-HYXAFXHYSA-N 317.603 4.293 30 1 DIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 103520538 RBYQOCSLRPUILT-DOMQTXCISA-N 311.381 4.058 30 1 DIEF CCCCCCCCCCN1CCC[C@@H](C(=O)N(C)CC)C1 169345690 YXLLRNGIFYOCKA-GOSISDBHSA-N 310.526 4.317 30 1 DIEF COc1cc(CCC(=O)/C=C(O)\C=C\c2ccccc2)ccc1O 238764599 VDJKFYMBUNXNKW-GKOPTJFUSA-N 324.376 4.058 30 1 DIEF c1ccc2c(c1)N=C(c1c[nH]c3ccccc13)/C2=N/OCC1CC1 299857268 FCQAJZRIIWDYAS-BSYVCWPDSA-N 315.376 4.433 30 1 DIEF C=CCc1cccc2nc([C@@H](O)[C@@H](C)c3ccc(C)cc3)[nH]c12 586885587 COAMSEPMJMFEQF-LIRRHRJNSA-N 306.409 4.437 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1C=O 587899504 BNMAGBOVAQYMNX-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(C)=O 587917008 WTKUBLBDVPEHHT-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@]2(C)C[C@@H]1O 2356307450 XOQRLJYANAGGQG-WKWVNEEDSA-N 318.457 4.075 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CCCC(C)=CC[C@H]12 2356587811 YOAADYNXXZGBQN-MLYOOKFZSA-N 316.441 4.489 30 1 DIEF C=C1CCC[C@H](C)CC=C2C(=C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2O 2356766370 AXCMGKNYSHCRNG-HYOCNQDTSA-N 302.458 4.003 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 14486169 WQBNGXOJBVBQKP-XYYNDNLRSA-N 316.441 4.219 30 1 DIEF endogenous,in-man C=CCCCCOc1ncc(-c2cc(F)c(F)cc2OC)n1C 103244473 VVEQYBXCZNMQNX-UHFFFAOYSA-N 322.355 4.109 30 1 DIEF C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1nccs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c1cc(O)c([C@]2(C)CC[C@@]3(C)O[C@@]23C)cc1Br 2356800664 QFRQSPJJVSZAOL-ZNMIVQPWSA-N 311.219 4.062 30 1 DIEF C#Cc1c(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)n(C)c1C 3810244 MHDOKRPIVXSMRQ-GDKHOTECSA-N 323.436 4.258 30 1 DIEF COc1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)cc1 5930659 KGKXFARQOQGWSG-UDWIEESQSA-N 321.380 4.006 30 1 DIEF C=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CCC[C@@]34C)C[C@H]1[C@@H]2O 38355382 FQDAEGYLRVQRKN-KZWXMACTSA-N 300.442 4.045 30 1 DIEF CC1=C2CC/C(C)=C/C[C@H](O)[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1 102220595 YCFWYGHHOGCWPB-LQROGWRGSA-N 318.457 4.077 30 1 DIEF Cc1c(/C=C/C(=O)c2coc3ccc(Cl)cc23)cnn1C 587276172 MCMUOZOUNFKDGA-HWKANZROSA-N 300.745 4.024 30 1 DIEF Cc1ccc(C(=O)/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587965716 CYGLOQAQUAUYKM-VOTSOKGWSA-N 321.767 4.293 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2C[C@H](O)[C@H]1C3 2356874659 YXSCVYKEFLSQJU-MRGDDNICSA-N 302.458 4.125 30 1 DIEF CCCCCCCC[C@H]1CC[C@@H](O)c2[nH]c(C)c(OC)c(=O)c21 85733038 CWYBYEMWRGFCLL-LSDHHAIUSA-N 321.461 4.353 30 1 DIEF CC1(C)O[C@](c2ccccc2)(c2ccc(Cl)cc2)[C@@H]2O[C@@H]21 169344300 OSFIUWUJOSHOGR-LZLYRXPVSA-N 300.785 4.160 30 1 DIEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 253633835 NXGWVXNWOIYZLE-QHOCJJNXSA-N 314.469 4.435 30 1 DIEF C=CCC[C@]1(C2CC2)CC(=O)c2ccc(O)c(CCC)c2O1 587489495 OVHAATZAXLBKDT-LJQANCHMSA-N 300.398 4.425 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C/C(C)=O)c1 587904569 QGRWSGDQGWNOSM-VOTSOKGWSA-N 310.780 4.351 30 1 DIEF C=C1CC[C@H](C(C)C)C=C[C@@](C)(O)CC(=O)C[C@@]2(C)CC[C@H]1O2 2356527468 AWEQBHZSWLHAGK-MTFMMBMASA-N 320.473 4.203 30 1 DIEF C=C1[C@H]2CC(=O)C(=CC)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)C 2356609785 MZPCWAQWDXGSCO-CIWUYKSXSA-N 316.441 4.248 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2CC1 2356802988 WPRIFZUNNHYSIH-MDMHHNQBSA-N 318.457 4.317 30 1 DIEF C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 5850811 DEOWNWVIOCEVCD-FIKHBIQSSA-N 309.369 4.322 30 1 DIEF Cc1c/c(=N/N=C/c2cccc(Cl)c2)c2cc(F)ccc2[nH]1 45230657 YITJFYQOUYEQNP-KEBDBYFISA-N 313.763 4.204 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@@H](C1)C(=O)C=C1[C@H]2CCCC1(C)C 95912190 FOBNKQDUTZTNEF-FAIMWSGPSA-N 302.458 4.291 30 1 DIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1C=O 587915129 KVFZFQJBSOECQH-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF C=CC(C)(C)c1nc2cc(Br)c(F)c(F)c2[nH]1 587954176 HBMMCKRMWFIJFD-UHFFFAOYSA-N 301.134 4.067 30 1 DIEF C#Cc1cccc(N=c2[nH]c(-c3ccccc3)nc3ccccc23)c1 1857555465 FLGLOQCIUMFVPN-UHFFFAOYSA-N 321.383 4.444 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@H]12 2356640875 UAHPLSNQJJUUKS-FTEYMNFISA-N 316.441 4.489 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@H]3C(=O)C=CC(=C)[C@@]3(C)CC[C@@H]2C1 2356738622 PCYIYFKJVBYGAH-HRKNKHRHSA-N 300.442 4.067 30 1 DIEF Cc1ccccc1/C(S)=N/C[C@@]1(C)C[C@H](O)CC(C)(C)C1 26992819 SFYGXVFIWZJQCK-KDOFPFPSSA-N 305.487 4.249 30 1 DIEF COc1ccccc1/C(C)=N/Nc1nc2c(C)cccc2s1 103271777 UZHJYSOPDZKFIJ-XDHOZWIPSA-N 311.410 4.449 30 1 DIEF C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@@H]12 238785506 QXGXQFHTSZQPIJ-DZXGNUPDSA-N 302.458 4.291 30 1 DIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]12C 253638207 NVUUMOOKVFONOM-BZIXAJQCSA-N 300.442 4.333 30 1 DIEF COCOc1ccc(C)cc1C#Cc1cc(Cl)ccc1OC 587900032 JDZUXIANLVNSBB-UHFFFAOYSA-N 316.784 4.040 30 1 DIEF CC[C@@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc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c2ccc(O)c(O)c2)CC1 14588991 SSVXLIRLGPMWSL-UXBLZVDNSA-N 316.397 4.037 30 1 DIEF endogenous,in-man CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@@H](CN(C)C)C2=O)cc1 17198762 BCFSUZHWHWZODF-RPWSEZKESA-N 313.485 4.456 30 1 DIEF COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1 28952905 DIVLZGMOXGKIOU-QFBILLFUSA-N 315.376 4.083 30 1 DIEF C=C[C@@]1(C)CCC2=C(C1)[C@@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 85946507 XOJLEWQUNFKLRD-VYJAJWGXSA-N 304.474 4.229 30 1 DIEF S=C(N/N=C/C=C/C=C/c1cccs1)Nc1ccccc1 169338272 POHWOFSNXFHXQJ-XCKSINOYSA-N 313.451 4.290 30 1 DIEF COc1ccccc1/C=C/C(=O)c1c(O)cc2occc2c1OC 169354110 GADCYFCQKORMDY-BQYQJAHWSA-N 324.332 4.052 30 1 DIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(/CO)CCO 169358831 NBPWWJMJHHMTHU-SRBBZLBRSA-N 306.490 4.476 30 1 DIEF Cc1c(F)ccc2c1[C@](c1ccc(C#N)cc1)(C1CCC1)NCC2 962144633 LNRSLCFWOAZFKD-OAQYLSRUSA-N 320.411 4.195 30 1 DIEF CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@]3(C)C[C@H]12 2356664382 SEVCXVHBUBTDHK-FWUZGWGZSA-N 302.458 4.435 30 1 DIEF COC(=O)c1c(C)cccc1/C=C1\Cc2ccc(C)c(C)c2C1=O 1647226 YGIUSPVUBJXTBV-LICLKQGHSA-N 320.388 4.221 30 1 DIEF Cc1cc2c(C#Cc3ccc(C(F)(F)F)cc3)nc(C)cn2c1 29125665 FIBDJATYDSGBNS-UHFFFAOYSA-N 314.310 4.370 30 1 DIEF COc1ccc(-c2csc(N/N=C3/CCC[C@@H]3C)n2)cc1 137503516 UDOXABRTBCCPHL-WMEZLHQCSA-N 301.415 4.407 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 299812654 KIUNBUZCKHWNHF-ORERKPRQSA-N 318.482 4.345 30 1 DIEF C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]3(C)O)[C@@H]21 2356315913 XPQMZKUPBXMJTQ-GRFFVWOGSA-N 314.469 4.291 30 1 DIEF CC(C)C1=CC(=O)[C@]2(C)CC[C@H](C)[C@]3(C=C[C@@](C)(O)CC3)[C@@H]12 2356483928 DHFSZFPDRAAZAV-LXPIXPORSA-N 302.458 4.291 30 1 DIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3=O 2356640445 BTMOBYPZHUSPDS-SQOWSMRPSA-N 316.441 4.385 30 1 DIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@H]3CC[C@@]12C 2356796478 NGSFZYRBMZMBTR-DGGDGUMWSA-N 312.453 4.500 30 1 DIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@@H]3CC[C@]12C 2356796479 NGSFZYRBMZMBTR-NJCPFYPZSA-N 312.453 4.500 30 1 DIEF C=C1C[C@H](C)[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 40655646 QEAZMBWBBDVWSW-NRVXSKMLSA-N 323.480 4.273 30 1 DIEF C#Cc1cccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 586880240 MIHKLJKEZJJTPU-UHFFFAOYSA-N 304.246 4.369 30 1 DIEF C=CCc1cccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12 587044428 WJEMHMQNHVCHKM-UHFFFAOYSA-N 321.405 4.003 30 1 DIEF CC[C@H](C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587622339 LAWAXWOKNXBUFU-ZETCQYMHSA-N 317.190 4.192 30 1 DIEF C=CCn1c(C)cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c1C 587647746 OBFOARQLUCEPPJ-UHFFFAOYSA-N 320.352 4.219 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)(C)C)nc1 587908162 MUXXBBOLASMXGG-UHFFFAOYSA-N 315.800 4.321 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C)=C/CO 1857610129 ZTIHTXHZJDUOIZ-BVTYEUJZSA-N 306.490 4.475 30 1 DIEF O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCC3)n2)c1 1857636467 LZROHNHBBXYUOH-UHFFFAOYSA-N 316.386 4.450 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]32CO)C1 2356580417 UZUWDMZUVSNZIJ-ZJXIFLPPSA-N 318.457 4.179 30 1 DIEF C=C1CC[C@@H]2[C@H](C=C(C)[C@@H](O)CC=C(C)CC[C@H]1O)C2(C)C 2356791931 JDRQABPTFQOGAP-HCXYKTFWSA-N 304.474 4.393 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O 95910640 KGHNKVOPWMYQAL-MPYNIRPISA-N 306.490 4.163 30 1 DIEF biogenic,in-vitro CCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O 299862927 OBFXVBBOMIJYPF-UHFFFAOYSA-N 322.445 4.490 30 1 DIEF N#C[C@H](c1cccs1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533553 WYFLEOQUGDLCET-RDJZCZTQSA-N 323.417 4.268 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@@H](C)CC2=O 587910995 DFDVZVUERDNUEO-LBPRGKRZSA-N 310.780 4.438 30 1 DIEF CC1(C)C=Cc2cc(C(=O)C=Cc3ccc(O)cc3O)ccc2O1 2356744106 CKEDEFCTCYZPGM-UHFFFAOYSA-N 322.360 4.178 30 1 DIEF CCOc1ccc(Nc2nc3cc(OC)ccc3cc2C#N)cc1 269864 FUENHPYLUAMKHX-UHFFFAOYSA-N 319.364 4.257 30 1 DIEF CC1(C)O/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)O1 5812817 QGRDVHZIDHEPCR-JTFWXBGUSA-N 306.361 4.421 30 1 DIEF C/C1=C/C=C(/C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](C)CCC1 169293075 OOFMLGJXGLLNQD-AABOXMHDSA-N 320.473 4.251 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCCC2=O 169369737 DVVYOMPMEOUSAP-NTLNUMAZSA-N 316.441 4.363 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2occ(O)c2c1 587917441 JCSNPOBKRXZARP-UHFFFAOYSA-N 316.715 4.339 30 1 DIEF C=C1C(=O)[C@H]2CC[C@@H]3[C@@]1(CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]13C)C2 2356527707 HNZQIMRKAQKJCD-HFVRTJDZSA-N 316.441 4.219 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]21C 2356551381 CYVDNLSWCPUNBX-HGJKNBTDSA-N 304.474 4.249 30 1 DIEF CC(C)=CC(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@H](C)[C@]23C=CC(=O)[C@]13C 14708872 QKUTXWFVXMWLEG-MHFWZCSHSA-N 316.441 4.082 30 1 DIEF biogenic CN(C)CCCN=C1c2ccccc2[C@H]2C[C@@H]2c2ccccc21 27077756 RHLQBNMICUWUDP-WOJBJXKFSA-N 304.437 4.060 30 1 DIEF CCCCCCCCCCCCCCCCNS(N)(=O)=O 43543918 ANHFOIVEIHQMPJ-UHFFFAOYSA-N 320.543 4.261 30 1 DIEF C=C1CC[C@@]2(O)[C@H]1/C=C(/C(C)C)CCC1=CCC[C@@]2(C)OC1=O 140531924 ZTUIIYMJYWAVHP-JZAFYPLZSA-N 316.441 4.082 30 1 DIEF C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CC/C(C)=C/CC/C(C)=C\C[C@H]12 169369981 YOAADYNXXZGBQN-RSBYJUIJSA-N 316.441 4.489 30 1 DIEF N#Cc1ccc(-c2csc(/N=N/Cc3ccncc3)n2)cc1 169728138 CVSCNJQBYTXCAE-XUTLUUPISA-N 305.366 4.361 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCC1=CCOC1=O 238772216 IDUKSFOSBITINP-HLIPFELVSA-N 316.441 4.228 30 1 DIEF C[C@H](O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 255260427 QBIVDQKILZWHIL-YVELSALRSA-N 314.469 4.291 30 1 DIEF C=C(C)[C@@H]1C[C@@H](N2CCCCC2)C(C)=CCCC2=C[C@@H]1OC2=O 1857545957 POBXERKDUQLXFJ-OTWHNJEPSA-N 315.457 4.015 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@@H](O)C1 2356635813 LFBCLTCCUVDZGC-XTMWUNHTSA-N 304.474 4.083 30 1 DIEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@]2(C)[C@H]1OC(=O)C(C)=CC 2356660826 NTYMIMLHNRSWPJ-OFVDUGFESA-N 316.441 4.392 30 1 DIEF COc1cc(Sc2cccc(N)c2C#N)cc(C(F)(F)F)c1 5853301 UEQHPFQYOWLASA-UHFFFAOYSA-N 324.327 4.319 30 1 DIEF C=CCc1c(O)ccc2c1O[C@H](c1ccc(Cl)cc1)CC2=O 40977292 WJDGXZMFRQUZLL-KRWDZBQOSA-N 314.768 4.481 30 1 DIEF C=C[C@H](OC(=O)OCCC)c1ccc(OC(=O)OCCC)cc1 49073053 YXAZQDQRWKOKRM-HNNXBMFYSA-N 322.357 4.402 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C#N)cc2c1 587907510 ONDILURLZLWBQS-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@H]3CC(=O)[C@H](O)C(C)(C)[C@@H]3CC[C@@H]2C1 2356707885 AITVVDKMCRXNJO-QAINLGQKSA-N 304.474 4.371 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 85874101 XMIVPSDPPJDOHP-ONSCTEFMSA-N 302.458 4.293 30 1 DIEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C\C(=O)C1)OC3=O)C2(C)C 169292657 YKYLWLYNDKXVIF-URPBKQNGSA-N 314.425 4.290 30 1 DIEF CC(C)Sc1sc(C(=O)O)c(-c2cccc(O)c2)c1C#N 169329706 BZWZHYAJARAXLG-UHFFFAOYSA-N 319.407 4.191 30 1 DIEF CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)(C=O)[C@@H]1C[C@H]2O 238744964 DCIMKDWNNQKBSB-IYWMVGAKSA-N 302.458 4.435 30 1 DIEF C=CCc1cccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c12 586881549 XILHWKRXLHHBQP-QXMHVHEDSA-N 304.349 4.056 30 1 DIEF Cc1ccc2c(c1C)C(=O)/C(=C/c1cccc(C)c1C(=O)O)C2 1647224 CVYNJUFTRDMEIT-CXUHLZMHSA-N 306.361 4.132 30 1 DIEF C[C@H](CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NO 13474417 VSEXDTYSTAQUCL-CQSZACIVSA-N 313.397 4.115 30 1 DIEF CCCCCC[C@@H](O)/C=C/C=C/C(=O)CCCCCC(=O)O 14500195 UXYFUYRKYUHZOH-BRKJJSFFSA-N 310.434 4.034 30 1 DIEF CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3)cc(O)c2O1 15216631 HZEJNIAQUFJSBF-CMDGGOBGSA-N 322.360 4.178 30 1 DIEF C[C@@H]1N=CN(Nc2cccc(Cl)c2)[C@H]1c1cccc(C#N)c1 29328883 YATJJFUFKKILHN-YVEFUNNKSA-N 310.788 4.012 30 1 DIEF C[C@H]1[C@H]2CC3=C(CC(=O)C=C3)[C@]1(C)CCN2Cc1ccccc1 36126859 KQCFXKSRTUOXPG-IWMITWMQSA-N 307.437 4.133 30 1 DIEF CCCCCCCCCCOC(=O)c1cc(O)cc(O)c1O 43366173 MIPQGCKBDRERTI-UHFFFAOYSA-N 310.390 4.101 30 1 DIEF C=C1CCC[C@@H]2[C@@](C)(C/C(O)=C(/CO)CCO)[C@@H](C)CC[C@@]12C 100797220 OBPMEEJWVNFCTQ-OMCVHOPOSA-N 322.489 4.362 30 1 DIEF COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2[C@H](C)C#N)cc1 587646804 KLBLUXILHRNDSY-LLVKDONJSA-N 321.336 4.379 30 1 DIEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1CCC#N 587859771 IFMDWNHQCGDMLE-UHFFFAOYSA-N 310.184 4.169 30 1 DIEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 1857654754 BKYFVIFIWVRNPB-LFYBBSHMSA-N 311.768 4.361 30 1 DIEF C=C(C)C(=O)O[C@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 2356539719 XZTRMDZIAICQAJ-GFCCVEGCSA-N 302.370 4.060 30 1 DIEF Cc1c/c(=N/N=C\c2ccccc2Cl)c2cc(F)ccc2[nH]1 64245764 MKHBWDWHTQBZAT-JMIUGGIZSA-N 313.763 4.204 30 1 DIEF CCNc1nc(C)c(C(=O)/C=C/c2cccc(Cl)c2)s1 73198227 VRDDPRJKZLLSPR-BQYQJAHWSA-N 306.818 4.433 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]2CC[C@]1(O)C3 95912628 DMNRMQZQSQMOKH-FFDFYAMSSA-N 304.474 4.063 30 1 DIEF biogenic,in-vitro C=C(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@]3(C)CCC=C(CC[C@@H]12)C(=O)O3 139019648 SUTUDCPEQWVNQA-HDHSKVTNSA-N 318.457 4.162 30 1 DIEF C=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 169364821 XEZKLCMKMVVJHI-BVSLBCMMSA-N 323.480 4.417 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C=O)c1F 587915453 OPRAFXPYRCNYSU-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF CC1=CC(=O)C[C@](C)(O)C=C[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1 2356388033 OHQNWKGVTLXYOM-FFGOWVMKSA-N 320.473 4.203 30 1 DIEF C=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1OC(=O)C(C)=CC 2356434972 LHZDXRMTFYWFRM-ADLFWFRXSA-N 314.425 4.312 30 1 DIEF CCCCCCCCCCCCCC=CC(=O)NCC(=O)O 2356870293 XPLOWAHHERZGRC-UHFFFAOYSA-N 311.466 4.445 30 1 DIEF CCCSc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32 71295618 ZNDXKXHCKZXYJU-UHFFFAOYSA-N 304.374 4.102 30 1 DIEF CC[C@]12C=CC3=C4CCC(=O)C=C4C[C@@H](C)[C@@H]3[C@H]1CC[C@]2(C)O 253648972 YSLBKLPPCJJNEK-VKFALMIPSA-N 312.453 4.356 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 299813696 OORPPPLXNWRSOK-QUCCMNQESA-N 316.441 4.392 30 1 DIEF C=CCc1cccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c12 587089210 ZXLBHPWZOUEJTE-LBPRGKRZSA-N 303.356 4.041 30 1 DIEF N#Cc1c(-c2cncc(Br)c2)[nH]c2cc(F)ccc12 587632330 JMOPKZBOBJFMSM-UHFFFAOYSA-N 316.133 4.003 30 1 DIEF O=C(/C=C\N(O)Cc1ccc(Oc2ccccc2)cc1)C1CC1 36241747 JJDHFSZUCARGLE-SEYXRHQNSA-N 309.365 4.163 30 1 DIEF CC1(C)CCC[C@]2(C)[C@@H](/C=C/c3ccoc3)C(CO)=CC(=O)[C@H]12 85694254 WXFNTSIVLQOLIB-OJGPLJRQSA-N 314.425 4.243 30 1 DIEF biogenic,in-vitro C[C@@]1(C(=O)O)CC[C@@]2(C)[C@@H]3CCC(=O)/C(=C\O)[C@]3(C)CC[C@@H]2C1 238755717 AJXRWZCVCLQXAV-JRFDUFMNSA-N 320.429 4.105 30 1 DIEF N#CCC[C@H]1[C@@H](C#N)[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 263604262 OLOUVKVPMPHARG-SSDHTEECSA-N 310.011 4.108 30 1 DIEF CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 2356845056 OAYVNTJIQBDDEZ-TWTNYRSZSA-N 314.469 4.435 30 1 DIEF C=C(C)CCC[C@H]1C(=O)CC[C@H]2C[C@@](C)(C(=O)CO)CC[C@@]21C 14821111 SKUJBWORJQITFK-FVCZOJIISA-N 320.473 4.086 30 1 DIEF CC(C)(C)C(=O)O[C@@]12/C(=N/O)CCCCC[C@H]1c1ccccc12 17220272 FFIHQHHTIKBKEV-KVCINJKWSA-N 315.413 4.363 30 1 DIEF CC(=O)C1=C(O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]2C1 49771989 QDADTZANDCLOCA-DUPRYPCISA-N 312.409 4.259 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@H]1O[C@H]13 238782502 YRQOXRMIOKJPRU-SSADKFRXSA-N 302.458 4.366 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12 299806999 PGYRSUFCGXKLPM-BEFHMYFMSA-N 316.441 4.106 30 1 DIEF COc1ccc2ccc(C#Cc3cc(Cl)ccc3OC)cc2n1 587906986 BJNYMMOUFHMJKH-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CCCCCC[C@@H]1O[C@H]1C=C[C@H](O)C=CCCCCCC(=O)O 2356328650 DGMXRTMOXTYKIJ-SQNIBIBYSA-N 324.461 4.233 30 1 DIEF CC(=O)/C(=N/c1cccc(Cl)c1)NNc1ccccc1Cl 13473560 UPDIANIMXSDAJB-UHFFFAOYSA-N 322.195 4.229 30 1 DIEF CCCCCCCCCNCc1cc(OC)c(O)c(OC)c1 42965146 LXBSJJODPYWLTF-UHFFFAOYSA-N 309.450 4.250 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 136623362 BPVLHHCARIEPNP-VBYALHQYSA-N 306.490 4.473 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H](C)CCC)CC2=O 587468075 HJSHWBCLSFAMDI-DJJJIMSYSA-N 315.413 4.399 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1CC(C)(C)O 587901654 MBFIWCRLVVTAMD-UHFFFAOYSA-N 314.812 4.062 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CNC2(C)C 587907472 MMEYIFMZPUCMMF-UHFFFAOYSA-N 311.812 4.087 30 1 DIEF CC1=CC(=O)[C@H]([C@@]2(C)NCCc3ccc(F)c(C)c32)C(C)(C)C1 962086739 AGTZKODAEPSZEP-ICSRJNTNSA-N 315.432 4.057 30 1 DIEF N#CN/C(=N/CCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1 1772655167 KJZDTDFSPDFXON-UHFFFAOYSA-N 322.456 4.132 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NO)CC[C@@]43C)[C@@H]1CC[C@@H]2O 2356306455 CCDNGLFWWXCDAW-DYKIIFRCSA-N 303.446 4.140 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/CO)CCO 34203425 DDVAZDCKVCUKBI-OQONWLFBSA-N 306.490 4.476 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C[C@@H]3OC3(C)C)COC(=O)[C@@H]12 40401308 SLBDTTJOIFSXFG-YLHXBLCSSA-N 316.441 4.346 30 1 DIEF CC#CCCCCCCCc1nc2cc3nc(O)[nH]c3cc2[nH]1 587957122 QBSZXDCPXAQISY-UHFFFAOYSA-N 310.401 4.051 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCO 2356380784 QSQOTWULYOYGRR-GNBUJSLZSA-N 306.490 4.475 30 1 DIEF CC=C(C)C(=O)O[C@@H]1[C@@H]2C[C@@]2(C)[C@@H]2CC(=O)C(C)=C2CC1(C)C 2356469345 JOAKFDAYXRESNE-MJEZEWASSA-N 316.441 4.226 30 1 DIEF N#Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1 84924999 JPMNZOBGSDWRPO-UHFFFAOYSA-N 323.359 4.307 30 1 DIEF Cc1cc(=NN=Cc2cccc(Cl)c2)c2ccc(F)cc2[nH]1 299812904 LREYZOYQKGTTBV-UHFFFAOYSA-N 313.763 4.204 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c2ncccc12 587911213 NUXVHOHQIISTJO-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF Cc1cc(NCc2cc3cc(Cl)ccc3nc2O)ccc1C#N 1857594572 PEMDUUPRWVAMBW-UHFFFAOYSA-N 323.783 4.386 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@@]2(C)C[C@@H]1O 2356307448 XOQRLJYANAGGQG-FSGKZVOOSA-N 318.457 4.075 30 1 DIEF CN(C)CCCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 27077762 RHLQBNMICUWUDP-PMACEKPBSA-N 304.437 4.060 30 1 DIEF C=C1CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 101469032 XEZKLCMKMVVJHI-KSEOMHKRSA-N 323.480 4.417 30 1 DIEF CCCCCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O 169332044 LHTFDJUSHWHGTR-YJBOKZPZSA-N 313.482 4.364 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1NCCS2 587921275 UTQWQCMAYDNZBF-UHFFFAOYSA-N 315.825 4.266 30 1 DIEF COc1ccc2c(c1)C/C(=C/c1ccc(N3CCCC3)cc1)C2=O 1772622928 DOVMGMUPSFKPGF-ATVHPVEESA-N 319.404 4.118 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@H]3[C@@]4(C)CO[C@H](C[C@@]23C)[C@@H]4O)C1 2356647140 CFFYNPNYBAFIRT-BOQPXBONSA-N 302.458 4.245 30 1 DIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C1CCOC1=O 2356717298 NTDYMFJJFRUEDG-XLSPSMHOSA-N 318.457 4.019 30 1 DIEF COc1ccc(Cl)cc1NC(=O)O/N=C(\Cl)C(C)C 73404468 SAERCGDIGOQNCX-WJDWOHSUSA-N 305.161 4.105 30 1 DIEF COc1ccc(/N=C/C=C(\O)c2ccc(F)cc2)c([N+](=O)[O-])c1 103941254 VGCPSYFWFMNXDB-UBSSTWLLSA-N 316.288 4.044 30 1 DIEF N#CCc1cc(Cl)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 143457478 ZOTUYFQJTPOCHQ-OAHLLOKOSA-N 323.701 4.185 30 1 DIEF O=c1c(/C=N/c2cc3ccccc3cc2O)coc2ccccc12 1772588038 MERKDDOGDVRZSV-SRZZPIQSSA-N 315.328 4.402 30 1 DIEF CCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O 1857768436 IMPSDJMLWXYOSM-XDJHFCHBSA-N 303.333 4.272 30 1 DIEF CCCCCC[C@@H]1O[C@@H]1C=C[C@@H](O)C=CCCCCCC(=O)O 2356328648 DGMXRTMOXTYKIJ-OKZBNKHCSA-N 324.461 4.233 30 1 DIEF CC(C)=CC(=O)C[C@@H](C)CCOc1ccc2ccc(=O)oc2c1 13374343 KPNKXSJZQMNIFW-AWEZNQCLSA-N 314.381 4.123 30 1 DIEF biogenic CCCCCCCCCC(=O)CC(=O)Nc1ccccc1O 43523542 MLSOUCUEWLWBOZ-UHFFFAOYSA-N 305.418 4.431 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C2CC2)c1 587904768 WOWVCUOOVWCIHC-UHFFFAOYSA-N 310.780 4.341 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(N2CCCC2)c1 587904914 DCGDVBQTLNOKJP-UHFFFAOYSA-N 311.812 4.349 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nccc2C)c1 587905044 JBVMDEVAOFQKLP-UHFFFAOYSA-N 322.795 4.243 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@H]2CCCC3(C)C)C1=O 2356756156 ZNDSHGZCMLRDEX-AAEUAGOBSA-N 302.414 4.139 30 1 DIEF CCCCCC(=O)C=C[C@H]1O[C@H]1CCCCCCCC(=O)O 2356812396 BJIKXWWZEPAKQC-DLBZAZTESA-N 310.434 4.275 30 1 DIEF C=CCc1cc(OC)c(OC(=O)/C=C/c2ccccc2)c(OC)c1 14680151 UHRREUFGFZFYBI-VAWYXSNFSA-N 324.376 4.051 30 1 DIEF biogenic,in-vitro Brc1cccc2nc(C#Cc3ccccc3)ccc12 95587003 NRMXQAJOPDWQDD-UHFFFAOYSA-N 308.178 4.397 30 1 DIEF N#Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cccc(F)c12 587634441 ZAMBQIWEHBCBRU-UHFFFAOYSA-N 302.255 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)nc(Cl)c1 587905558 ZLACFYVAJVDCNY-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ccnc(Cl)c12 587911026 FGKMTJYHZSNGHG-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CC1(C)CCc2cc(C=CC(=O)c3ccc(O)cc3O)ccc2O1 2356709354 ZQMZJSPYEFUKSJ-UHFFFAOYSA-N 324.376 4.098 30 1 DIEF Cc1ccc2c3c(ccc2c1)OC(=O)C[C@H]3c1cccc(C#N)c1 29151430 BKNXFYKRNIJWPK-SFHVURJKSA-N 313.356 4.461 30 1 DIEF Cc1cc(C)cc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c1 73138167 NOBSLXKSKAWNTA-UHFFFAOYSA-N 312.752 4.212 30 1 DIEF CCCc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)cc1 169706135 NNBBIOQRZBXJOV-MRXNPFEDSA-N 305.421 4.236 30 1 DIEF Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1C#N 587188674 SVPUZUAADRZJAW-UHFFFAOYSA-N 301.271 4.429 30 1 DIEF C=CCn1c(C)cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1C 587637319 BBHSXGNGNQEXRP-UHFFFAOYSA-N 319.364 4.009 30 1 DIEF C=CCC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587954190 HMRCTGRATDPMJG-UHFFFAOYSA-N 319.277 4.466 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)C2=CC[C@@]1(O)C3 2356335706 DGKNOMBMBJXZGO-NDSDBLNTSA-N 300.442 4.189 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@@H](O)C1)OC3=O)C2(C)C 2356605178 WAXTXFVEXSJBJW-YQQAZPJKSA-N 316.441 4.082 30 1 DIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C 2356729770 IHXWVVUXBITQBH-QVHQYWGISA-N 318.457 4.343 30 1 DIEF N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 13532316 SRPOCVPRBWPZFP-KSEOMHKRSA-N 320.480 4.417 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 14486098 GVGJRXSJJHLPGZ-BONJLBFOSA-N 318.457 4.011 30 1 DIEF endogenous,in-man C=C1CC[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1 29327587 VVCJPKYUROBSPS-HLAWJBBLSA-N 309.453 4.027 30 1 DIEF CCC[C@@]1(O)C[C@@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 103232174 JIUSIBKOPCNAIN-LFUKPOHLSA-N 320.436 4.374 30 1 DIEF C=C1CC[C@@H](O)C(=C)CC[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 197880379 BQMIRYIEZBTKMJ-OMQSBVIBSA-N 304.474 4.393 30 1 DIEF Nc1ccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1 299825194 DECQFHZEBDZFLO-ZDUSSCGKSA-N 311.406 4.277 30 1 DIEF N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2cccc(F)c12 587633408 AYTSEDHMOVWHTI-UHFFFAOYSA-N 302.255 4.447 30 1 DIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C[C@H](C)C#N 587866142 VGYREPNJUFBXEN-LLVKDONJSA-N 323.318 4.127 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C)COC2)cc1 587905798 IHXFHNMDONOOQT-UHFFFAOYSA-N 312.796 4.036 30 1 DIEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(CO)CC[C@@]21C 2356787849 BRTDAEHTFOZGBC-UGNAIYESSA-N 306.446 4.013 30 1 DIEF Fc1cc(F)cc(O/N=C/c2ccc(C(F)(F)F)cc2)c1 13611136 SRXOVAANOCUZKI-DNTJNYDQSA-N 301.214 4.397 30 1 DIEF C=C1C[C@@H](O)[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 66100950 BKGLGOGPWGBWFY-AJTFGXLRSA-N 304.474 4.249 30 1 DIEF CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2 136931624 DLSQHYBGHVPMAE-RBZFPXEDSA-N 314.425 4.305 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 140284080 UAHPLSNQJJUUKS-CKNPIIBDSA-N 316.441 4.489 30 1 DIEF CC1=C2CC[C@@H](C)CC/C=C(/C)[C@@H]3CC[C@](C)([C@H](O)C2=O)[C@H]13 238761032 KTBLWUQBIXVFDQ-PRKYCTQKSA-N 302.458 4.435 30 1 DIEF CCCCCCCC(=O)NCCCc1nc2cccc(F)c2[nH]1 587227862 BAHOJNZCDFDIQW-UHFFFAOYSA-N 319.424 4.111 30 1 DIEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 1772592476 STXLSGNLDHLYOU-GKQHTMLXSA-N 315.501 4.482 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@H]2CCC(C)=C[C@@H]2OCC(C)=C2CC1 2356329806 LZVSZONHJCIUBX-LEAZDLGRSA-N 318.457 4.077 30 1 DIEF C=C1CCC=C(C)C[C@H](O)C(C(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)O 2356562630 YMOPJGVZPYEQEV-RSPOEFSDSA-N 304.474 4.393 30 1 DIEF CC1=C(O)[C@](C)(Cc2ccc(Cl)c(Cl)c2)SC1=O 13678508 FZRALGZMFGCHFE-ZDUSSCGKSA-N 303.210 4.400 30 1 DIEF O=C(C=Cc1csc(-c2ccccc2)n1)c1ccccc1O 2356655924 BGSGPOAZTRCHRM-UHFFFAOYSA-N 307.374 4.412 30 1 DIEF C=C[C@]1(C)C=C2C(=O)c3c(NC=O)cccc3C(C)(C)[C@H]2CC1 15217367 XZRPXEKKESPHHS-XOBRGWDASA-N 309.409 4.258 30 1 DIEF biogenic O=C(O)CCCC#CC#C/C=C/CCCC/C=C/Br 140524106 ZHZOVOMNPOFNCD-DFGZKLADSA-N 323.230 4.273 30 1 DIEF CCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O 261186728 XRCQPZPUSGANKA-UHFFFAOYSA-N 314.449 4.039 30 1 DIEF C#CCC1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCCCC1 586877659 JMPUCIPWQYRFRA-UHFFFAOYSA-N 317.776 4.350 30 1 DIEF C=C(C)COc1ccccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587399942 KYHDLAFRYNEJKH-IBGZPJMESA-N 323.392 4.239 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1ccc(C)cc1 587903911 UZINFJFXMLGVGT-UHFFFAOYSA-N 322.795 4.447 30 1 DIEF CC(=Nc1cc(Cl)ccc1O)c1cc2ccccc2oc1=O 1081818923 PCIHWUJWPYVHCV-UHFFFAOYSA-N 313.740 4.293 30 1 DIEF biogenic CCCCCCCC[C@@H](C)CCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356638829 SGLNBHHBSFRGQX-CABCVRRESA-N 323.477 4.395 30 1 DIEF CC(C)=C1C(=O)C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 2356668703 YUVBUOIJKQKXOJ-PQUCLNDZSA-N 318.457 4.197 30 1 DIEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C 34151257 CYVDNLSWCPUNBX-OMTYTQKESA-N 304.474 4.249 30 1 DIEF biogenic,in-vitro CCCCCCCCCCCCC[C@@H](O)C[C@@H](O)[C@H](C)N 73258626 CILLLUONWCSDCK-RCCFBDPRSA-N 301.515 4.147 30 1 DIEF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N 100871282 FWTRUJOYDODEHD-YSGRDPCXSA-N 312.457 4.000 30 1 DIEF O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cccc(Cl)c1 101412684 KCLKBEHIPYSRFL-DHZHZOJOSA-N 318.159 4.212 30 1 DIEF Cc1cc(C#N)cc(-c2ccc(C#Cc3csc(C)n3)cn2)c1 137297954 LLBFXUXEMOGOLY-UHFFFAOYSA-N 315.401 4.093 30 1 DIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1[C@H]3C=O 257755109 ZCTUNYRXJKLWPY-QPQQWRKNSA-N 316.441 4.075 30 1 DIEF endogenous,in-man CCCCCCC[C@H](C)CCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356529486 IIUKADSRGRMDQJ-GJZGRUSLSA-N 323.477 4.395 30 1 DIEF N#C[C@@H](c1cccc(Cl)n1)c1ccccc1OC(F)(F)F 95873017 NGSCDHFZOLWJNA-SNVBAGLBSA-N 312.678 4.289 30 1 DIEF C=C(C)[C@H]1C[C@@]2(C)C(=CCC[C@@H]2C)C(=O)[C@@H]1OC(=O)/C(C)=C\C 238756037 URHAAYWLHUIMAD-VZFJYUAASA-N 316.441 4.392 30 1 DIEF COc1cc2c3c(c1)O[C@@](C)(c1ccccc1N=[N+]=[N-])[C@@H](C2)C3=O 587434650 XUOBTSZFXMUGQH-UGSOOPFHSA-N 321.336 4.300 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1OC 587899840 GAFWPBGPUAWPRZ-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF CC[C@@H](N)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916146 CZPUTIKZVUDJLE-QGZVFWFLSA-N 317.791 4.297 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@H]2C1 2356396335 IKYRTDCRZLGSRA-QRNRZKQXSA-N 304.474 4.083 30 1 DIEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc3c2C(=O)C(O)=CC3=O)O1 14721632 LCORMMZDCPNNTG-FQEVSTJZSA-N 324.376 4.418 30 1 DIEF biogenic N#Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 473114676 OQRJGAASRJXDOW-UHFFFAOYSA-N 318.376 4.197 30 1 DIEF COc1ccc(/C=C\C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1 587279575 LXVHZQGOKURPEO-WTKPLQERSA-N 323.304 4.246 30 1 DIEF N#Cc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cc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c1ccccc1Cc1ccccc1 72101081 SFPMHBGIZMRBBV-UHFFFAOYSA-N 308.425 4.336 30 1 DIEF N#C[C@@H]1C(=N)SC(=N)[C@@H](C#N)C1c1c(Cl)cccc1Cl 169689412 BIEQKVIRXKKNSV-CKZABAASSA-N 323.208 4.058 30 1 DIEF CCCCCCC[C@H](C)OC(=O)/C=C\c1ccc(O)c(O)c1 208921471 DEXGFPWDAXJBTA-HCYCVZQXSA-N 306.402 4.403 30 1 DIEF CC[C@H]1CC/C=C/C/C=C/CC#CCCc2cc(=O)cc(o2)O1 238779291 ZFUKGIFETRKVKN-XEJOPLHMSA-N 312.409 4.420 30 1 DIEF N#Cc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1 299865473 TYMOGYMPNZWWKQ-UHFFFAOYSA-N 300.361 4.242 30 1 DIEF C#CCOc1ccc(-c2nc3c(F)cc(Cl)cc3[nH]2)cc1 587564140 OZUABCASWAJPPL-UHFFFAOYSA-N 300.720 4.034 30 1 DIEF C=CC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600306 ANARYDANRRFNGR-FXAWDEMLSA-N 322.360 4.079 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cccc(OC)c1F 587916902 XWQHZRCOBJODIB-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCCN2)s1 587920969 QVUJQJFRCRFXOB-OAHLLOKOSA-N 317.841 4.234 30 1 DIEF C=C1C2=CC[C@H](C)CCCC(C)=C3CC[C@](C)([C@@H]13)[C@H](O)[C@H]2O 2356597773 ULVWQZZGISYHTA-OHNCIUIWSA-N 302.458 4.147 30 1 DIEF O=C1C=C(c2ccc3c(c2)OCCO3)C[C@@H](c2ccc(F)cc2)C1 36389318 KCPMUJPZYHFWBV-OAHLLOKOSA-N 324.351 4.127 30 3 DIEF C[C@H](N/C(=N\C#N)Nc1cccc2ccccc12)c1ccccc1 169304792 YMEXDSVGHUELRM-HNNXBMFYSA-N 314.392 4.440 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O 255204632 CWINRPKWTQFSKW-ACSIAVRHSA-N 305.462 4.220 30 1 DIEF CCSc1ncccc1C(=O)c1coc2cc(C#N)ccc12 587279511 JVQPYFUQMHDACI-UHFFFAOYSA-N 308.362 4.042 30 1 DIEF N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533931 ZIQUUWCORMYFEL-MRXNPFEDSA-N 309.390 4.205 30 1 DIEF N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2c(C(=O)O)cccc12 587637674 NEAGPGMTFBCMLZ-UHFFFAOYSA-N 314.703 4.197 30 1 DIEF CC=C(C)C(=O)C[C@H]1[C@]2(C)CCCC(C)(C)[C@]2(O)CC[C@@]1(C)O 2356374777 GCFLWOHNWFXNSV-IJXRJRJASA-N 322.489 4.020 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=C[C@@H](O)CC(C)=CCCC(C)=CC[C@@H]12 2356523692 BIDNFRVXQJTBCI-GBESFXJTSA-N 316.441 4.248 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C3=CC=CC(C)(C)O[C@@H]3O[C@@H](O)[C@H]12 2356754404 AZNWMLNRLJCFPZ-OWYHZJEWSA-N 316.441 4.261 30 1 DIEF C=C(C)[C@@H]1CC[C@H](C)[C@H](O)CC[C@H](C)CC(=O)C[C@H](C)[C@H](O)C1 15049308 DDBLDAGSFDWDCS-FKAIMOKRSA-N 324.505 4.122 30 1 DIEF biogenic C[C@]1(C=O)CCC[C@@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@H](CO)C3 72320055 ACXLVKYMISNUFD-SLLBGGHUSA-N 304.474 4.207 30 1 DIEF in-man CCn1c2ccccc2c2cc(NC=C(C(C)=O)C(C)=O)ccc21 1772642694 HPRJRAUDZVGDNL-UHFFFAOYSA-N 320.392 4.288 30 1 DIEF CCCCCCCCC=C[C@H](O)CC[C@@H](O)CCCC(=O)O 2356738133 ZAMBNEWCIHMTNZ-IRXDYDNUSA-N 314.466 4.050 30 1 DIEF CC(=O)c1cccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)c1 4168345 OWANUSVFZHZSEM-RGVLZGJSSA-N 305.333 4.147 30 1 DIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12 13401152 DAIYBBXKWRKCCZ-NADOGSGZSA-N 306.490 4.473 30 1 DIEF CSc1ccc(C(=O)/C(=C\N(C)O)c2ccc(F)cc2)cc1 27326514 AYPVJHFCKLMPPI-WJDWOHSUSA-N 317.385 4.092 30 1 DIEF Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1 40395470 KYTHDBXSBSSRTI-UHFFFAOYSA-N 313.360 4.181 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCC[C@]1(C)O[C@H]1CC[C@]2(C)O 2356601389 UORKGCGVAYLWPF-OROIIQQLSA-N 320.473 4.155 30 1 DIEF CCC=CCCC(=O)C=C[C@@H](O)CCCCCCCC(=O)O 2356804046 AAJBIBPYWAVKOQ-KRWDZBQOSA-N 310.434 4.034 30 1 DIEF C=C1CCC[C@]2(CO)CCC3=C(C(C)C)CC[C@]3(C)C[C@@]12O 15147117 DHEZTMUSONWKMZ-VAMGGRTRSA-N 304.474 4.373 30 1 DIEF biogenic COc1c(C)c(C)c2c(c1C)CC[C@@](C)(/C=[N+](\[O-])C(C)(C)C)O2 28470263 NFCTVEDMKFWSFF-WKRCLWGVSA-N 319.445 4.084 30 1 DIEF CCCOc1ccc(O)c(C(=O)/C=C/c2ccc(C)s2)c1 40917792 NSOLDZXNJWTCNF-VQHVLOKHSA-N 302.395 4.447 30 1 DIEF CCCCCCCCCCc1cccc(N2CCNCC2)n1 43504088 ZUPMHMVJWNMZTP-UHFFFAOYSA-N 303.494 4.174 30 1 DIEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O 169674167 IFUJUCUWCLVMER-LWFIEOFISA-N 302.458 4.125 30 1 DIEF CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)C)[C@@H]2C 238771096 VZOXRQGMYHJLGM-BOFPYLFWSA-N 304.430 4.226 30 1 DIEF CC[C@H](C1=C(O)O[C@@H]2CCCCC[C@H]2C1=O)c1ccccc1 299809988 BLNBXVRUTLEPNM-ARFHVFGLSA-N 300.398 4.498 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](O)C1 14485443 YYAGGFDBVXIXOR-GNVJSZRZSA-N 302.458 4.291 30 1 DIEF biogenic Cc1[nH]c2ccccc2c1SCC/N=C1\CCCCN1C 26468769 NMZCTTJOTOJYIM-FBMGVBCBSA-N 301.459 4.083 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@H](CO)[C@H](CC[C@H]12)C3 31793927 ACXLVKYMISNUFD-DUBPVYKHSA-N 304.474 4.207 30 1 DIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 101720005 NUQDWBRZFDOPJT-WECAROLCSA-N 317.410 4.119 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@](C)(CO)CCC[C@]12C 105447034 IERFAZQCIAZODG-LJDSDSDDSA-N 306.490 4.475 30 1 DIEF CCCCCCCCC[C@H](O)C#CC#C[C@@H](O)CCCCC 473130329 KNHYNYZDPIGDIH-PMACEKPBSA-N 306.490 4.436 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ncco2)cc1 587906882 XPVUFEJIRSTRNC-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF CC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1 1772627802 KRAQQWHARAYJGE-DMWWHUCHSA-N 307.397 4.101 30 1 DIEF Cc1c(/N=C/c2ccc(C(F)(F)F)cc2)cccc1C(=O)O 1857756928 KGGNGQDSYPEPOI-AWQFTUOYSA-N 307.271 4.463 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CCC=C(C)CC[C@H]12 2356647938 ZTULQXRZMLCWON-QWFCFKBJSA-N 316.441 4.248 30 1 DIEF CC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 118921661 XCVPQQKZRNPVKM-NRPQEYHISA-N 312.453 4.500 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc3ncccc3c2[nH]1 587191381 OHKYCLBACDCDQW-LBPRGKRZSA-N 314.348 4.123 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2O[C@]2(C)CCC(C(C)(C)O)=C[C@@H]1O 2356795849 MNUCLDDNEXMPHQ-CMKODMSKSA-N 320.473 4.059 30 1 DIEF CC[C@@H]1C[C@@H]1[C@H]1OC(=O)CCC/C=C\C/C=C\[C@@H]2[C@H]3O[C@H]3C[C@H]21 238752032 YJRNYEWLGNTSHT-WWISQLNVSA-N 316.441 4.034 30 1 DIEF CC1(C)[C@H](C#N)[C@H]1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587502883 FXQFZNUVFHHJEA-XFQXTVEOSA-N 309.409 4.085 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2cc(O)ncc12 587911340 PUIZBRWVZMNAKG-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc(F)cc2)C1 61948850 LUGQIPZNQMDOIK-MRXNPFEDSA-N 310.324 4.054 30 3 DIEF CCCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33855444 KKFLICRKUISAJV-UHFFFAOYSA-N 317.559 4.096 30 1 DIEF C=C[C@]1(C)CC[C@H]2[C@@H](CC[C@@H]3[C@](C)(CO)CC(=O)C[C@]23C)C1 95486094 LETFYNLWBOBTCD-KUIMHTBBSA-N 304.474 4.373 30 1 DIEF biogenic,in-vitro N#Cc1cc(Cl)c2[nH]c(CSc3ccccc3C#N)nc2c1 586964579 HLRDCEPCQOKBJM-UHFFFAOYSA-N 324.796 4.252 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)(CC(C)C)CC2=O 587469996 ROYZSNQXYYYIRY-GOSISDBHSA-N 301.386 4.008 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1Cl 587899925 KHHGHWXQNJOWHB-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2[nH]ccc2cc1OC 587907479 NTQSMIRUUMEIHN-UHFFFAOYSA-N 311.768 4.238 30 1 DIEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1 587966527 VPUFFDWISNHXMX-ZRDIBKRKSA-N 319.408 4.460 30 1 DIEF O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1cccc(O)c1 1772650301 YAWSIWJSRFWQBD-RMKNXTFCSA-N 308.255 4.187 30 1 DIEF C=C1[C@H](O)CC[C@]2(C)CCC3=C(C)[C@H](O)C[C@@H](C[C@@H]12)C3(C)C 2356422752 VTDWDDILICLAEK-SNOHLBKASA-N 304.474 4.227 30 1 DIEF C=C[C@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@@](C)(CO)CC=C[C@]21C 2356480514 GSIFPNBGQDHODX-VAMGGRTRSA-N 314.425 4.019 30 1 DIEF C=C1CCC=C(C)C[C@@H]2[C@H](CC=C(C)[C@H](O)C[C@@H]1O)C2(C)C 2356805132 ZPVVECCNMLRGIO-ZSYWTGECSA-N 304.474 4.393 30 1 DIEF COc1cc(/C=[N+](/[O-])C(C)(C)C)ccc1OCc1ccccc1 102161239 XXPBRYXWOHKPJN-DEDYPNTBSA-N 313.397 4.002 30 1 DIEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(C(F)(F)F)cc1 103180887 VTBWAKNQUFGUGZ-MFKMUULPSA-N 312.335 4.068 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@H]2O 238764957 KKUYFJMPBSOTQV-LAIITAAHSA-N 304.474 4.227 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(C1)[C@H](O)C[C@@H]1C(C)(C)CCC[C@]21C 2356704077 GYBICMQBRGXSFO-NLCWTHGUSA-N 302.458 4.435 30 1 DIEF C=CCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21 18087093 VAHRTNOMSLIFQG-XSFVSMFZSA-N 304.397 4.039 30 3 DIEF CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C/C(=O)OC 213873799 DCHODBHTJLPAJL-UVOXYYIESA-N 320.429 4.120 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N\O 255204634 CWINRPKWTQFSKW-PDHHBJDOSA-N 305.462 4.220 30 1 DIEF CCc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1CC 586879869 SXDVLKGKMWLLPZ-UHFFFAOYSA-N 300.365 4.098 30 1 DIEF N#Cc1ccc2c(C(=O)c3ccc(Cl)nc3Cl)coc2c1 587277844 FZBDKZIVKLZFCS-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF C=C(C)CO[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587520936 CMRJTIGMABBRHK-ICSRJNTNSA-N 312.409 4.025 30 1 DIEF COc1ccc(Cl)cc1C#Cc1oc2cccc(F)c2c1O 587918056 ZOTPLHCKBQEJGI-UHFFFAOYSA-N 316.715 4.339 30 1 DIEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)CC(C)C)[C@@H]2C 1857760894 RXCRHCUCZAMQES-LBLLVPRASA-N 318.457 4.472 30 1 DIEF CC=C(C)C(=O)C[C@@H]1[C@](C)(O)CC[C@@]2(O)C(C)(C)CCC[C@]12C 2356374778 GCFLWOHNWFXNSV-MTFMMBMASA-N 322.489 4.020 30 1 DIEF CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cc1 13739714 UXPUEXMOMFRVBV-UHFFFAOYSA-N 323.417 4.056 30 1 DIEF O=C(O)CCCC#C/C=C/CC/C=C/C#C/C=C/Br 34165732 ZCXZAAWYVFPLMM-GAQMPSIGSA-N 321.214 4.049 30 1 DIEF C=C[C@H](c1ccccc1)[C@H]1C(=O)CC2(CCCCCC2)OC1=O 169714997 XLWZRXCOFKLDGN-AEFFLSMTSA-N 312.409 4.181 30 1 DIEF N#Cc1ccc([C@](O)(C2CC2)C(F)(F)F)c(Cl)c1Cl 653914369 KDDDXOAYMREKOB-LLVKDONJSA-N 310.102 4.025 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@H]1COC(=O)[C@@H]2CCC=C(C)CO 2356453779 LNLQRIXGNMRQCA-OTWHNJEPSA-N 318.457 4.187 30 1 DIEF Cc1cc(O)c([C@]2(C)CC[C@]3(C)O[C@]32C)cc1Br 2356800662 QFRQSPJJVSZAOL-KKUMJFAQSA-N 311.219 4.062 30 1 DIEF COc1cccc(C#CC2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1 61921130 JEBOATSDFHPFQE-GOSISDBHSA-N 320.363 4.259 30 3 DIEF N#Cc1c(N/C=C/C(=O)c2ccccc2)sc2c1CCCC2 4167399 CTSHCOPXMIVHSC-ZHACJKMWSA-N 308.406 4.307 30 1 DIEF CC(C)c1cc2c(N/N=C\c3cccs3)ncnc2s1 40900258 AXXYHFLHGRQIPS-IDUWFGFVSA-N 302.428 4.322 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnn(C)c1-c1ccccc1 587902644 JUOOCXDHVLXMNK-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587952344 PCEXQKWINJHWHY-QITLCBANSA-N 322.412 4.353 30 1 DIEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1 2356316696 IGZOWMGSMRLDLH-GBESFXJTSA-N 316.489 4.403 30 1 DIEF C[C@@H]1[C@H]2CC=C3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CN1C 2356441686 BAJWHHVEJZLQNO-BGJLUCPFSA-N 323.480 4.145 30 1 DIEF CC(C)[C@@H]1C=C[C@](C)(O)CC[C@H]2O[C@@]2(C)Cc2cc(co2)CC1 2356542861 GKAUJXZIANLKNC-RNQOJCNYSA-N 318.457 4.285 30 1 DIEF Cc1ncn(Nc2cccc(Cl)c2)c1-c1cccc(C#N)c1 3641437 FJXGCMSOGVGAMN-UHFFFAOYSA-N 308.772 4.259 30 1 DIEF C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@]1(O)C3 5339518 QFVOYBUQQBFCRH-OGHZSVQESA-N 318.457 4.155 30 1 DIEF in-man C=CCc1ccccc1C[C@@]1(OCC)OC(=O)c2ccccc21 5836872 PHYYDUBHPOXQAC-HXUWFJFHSA-N 308.377 4.018 30 1 DIEF N#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1 13589386 LVZJESUDRWGMGZ-UHFFFAOYSA-N 313.360 4.411 30 1 DIEF CC[C@H]1C[C@H]1[C@@H]1OC(=O)CCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@@H]12 140463341 YJRNYEWLGNTSHT-SRHJZBNWSA-N 316.441 4.034 30 1 DIEF O=C(CCCc1ccc(CCCCc2ccccc2)cc1)NO 148538771 FPHFSSOTOCNYGI-UHFFFAOYSA-N 311.425 4.080 30 1 DIEF CCOc1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916256 FZFDTMIHXUCNJE-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF COc1cccc(-c2c(C#N)c(O)nc3c2C[C@H]2C[C@@H]3C2(C)C)c1 653721780 WZOXISLVYRWFOM-LRDDRELGSA-N 320.392 4.020 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CCO)CO 2356505986 WJPNUXZXCGQJQX-NLWGTHIKSA-N 306.490 4.476 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O 40719803 WNJVMVZIGIACNN-QVTKNBIOSA-N 303.446 4.140 30 1 DIEF COc1cccc(-c2csc(N/N=C3\CC[C@H](C)C3)n2)c1 58568656 FSEKITVXKFNDJP-RGJLELDCSA-N 301.415 4.407 30 1 DIEF Cc1cc([C@H](O)c2ccc(Cl)cc2)cc(C)c1/N=C/N(C)C 100800564 JDPAJRYDJKNDLP-JLWFYQMASA-N 316.832 4.260 30 1 DIEF CC1=CC[C@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@@]3(C)CC1=CC(=O)C=C[C@@]12O 103242537 SCXBKWDEFBCMSD-QUMDQDFZSA-N 312.453 4.211 30 1 DIEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C[C@H]1OC(=O)C=C1C 238770842 KYUNUNFBPZMSAD-YPLULLRNSA-N 318.457 4.018 30 1 DIEF C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 255200788 BQUZWOTWZGCUID-MLDLKLRFSA-N 313.485 4.258 30 1 DIEF C=C[C@@]1(C(C)(C)C)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962563227 FLPIWSSYIMOAGA-YJYMSZOUSA-N 303.446 4.008 30 1 DIEF CC(C)(C#N)[C@@H]1CCC[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963115856 WBNPPZIWGASFQJ-SYNHAJSKSA-N 312.432 4.391 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(C)O[C@@H]3C[C@H]12 2356524421 DFVBARBOGQRBPH-MLYOOKFZSA-N 316.441 4.489 30 1 DIEF C=C(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)C(C)=CC 2356686984 ZKFDRXXLYBOAKO-HWLIBYHHSA-N 316.441 4.392 30 1 DIEF CCC=CC[C@H]1O[C@@H]1C=CC(=O)CCCCCCCC(=O)O 2356781958 CDAFZIZCSMXWHY-IAGOWNOFSA-N 308.418 4.051 30 1 DIEF C[C@@H]1[C@H]2CC3=C(CC(=O)C=C3)[C@]1(C)CCN2Cc1ccccc1 36126858 KQCFXKSRTUOXPG-IPHXSNPTSA-N 307.437 4.133 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](O)C/C(C)=C/CC/C(C)=C\C[C@H]12 169303575 BIDNFRVXQJTBCI-IYMHCMAISA-N 316.441 4.248 30 1 DIEF COc1ccc(/N=C(\c2ccccc2)c2ccc(O)cc2O)cc1 169310730 WNXYZFXUDHGBLJ-QZQOTICOSA-N 319.360 4.276 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 587189422 BXFYQXXSTVTGBG-ZDUSSCGKSA-N 317.392 4.453 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC(F)(F)O2 587914918 IWZGZUZMMWYNHY-UHFFFAOYSA-N 322.694 4.070 30 1 DIEF C#CC=CCCCCCCC#CC#CCCCC=CC#CCO 2356637390 QZOMSTWCVSLZGH-UHFFFAOYSA-N 306.449 4.245 30 1 DIEF COc1ccc(/N=C2\S[C@H](C)CN2Cc2ccccc2)cc1 103947796 BSZUZGUYIKNSSY-ORIGZDJFSA-N 312.438 4.320 30 1 DIEF C[C@@H]1CC[C@@]23OCC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1 238777751 UGNFHYJLMKPGRE-PPRPKMEESA-N 314.425 4.323 30 1 DIEF C=CCc1cccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587059112 NJESAMCKFUUSDH-HNNXBMFYSA-N 311.816 4.187 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)c([N+](=O)[O-])c1 587915060 INXPMQYREKMGAV-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF C=C1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)[C@H]1CC[C@@H](C)CC(=O)O 2356437065 FRFQYWPTZOHVOQ-LBWNCTQTSA-N 308.462 4.257 30 1 DIEF C=C1CC[C@@H](C(C)C)C=C[C@@](C)(O)CC(=O)C[C@@]2(C)CC[C@H]1O2 2356527471 AWEQBHZSWLHAGK-VBSBHUPXSA-N 320.473 4.203 30 1 DIEF CC(C)=CC(=O)CC(C)=CCCC(=CCCC(C)=CCO)CO 2356567494 WLFSWVRRRLUZSL-UHFFFAOYSA-N 320.473 4.276 30 1 DIEF CC1=C2CC[C@@]3(C)O[C@@H]3CC[C@@](C)(O)/C=C/C/C(C)=C/[C@@H]2OC1 14968552 ABXZFOZVZWDICN-GYGNNEENSA-N 318.457 4.077 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@H]2C1 169308059 IKYRTDCRZLGSRA-JRNUACSKSA-N 304.474 4.083 30 1 DIEF CCC(=O)/C=C\C=C\C=C/C(=O)CCCCCCCC(=O)O 169521729 PQPRTPXWQQQKJC-SPMCTWRJSA-N 306.402 4.019 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C)cc1[N+](=O)[O-] 587915144 JKVDIPYQXNSVLE-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2cccnc2cc1F 587917341 GQXKSGVXPJGORU-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF O/N=C(/C[C@H]1c2ccccc2-c2cncn21)c1ccc(Cl)cc1 1857762940 SSKXLTSERWKLHI-TYYMKKSVSA-N 323.783 4.375 30 1 DIEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1 20620989 STMZKJBVYUUDPD-FPYGCLRLSA-N 310.303 4.047 30 1 DIEF CCCCCCC#CCOCc1ccc(CCC(=O)O)cc1 36350361 VOKXMCGODZOKPU-UHFFFAOYSA-N 302.414 4.194 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(F)c(F)cc2[nH]1 587066512 CYZBMQHHGBDMOF-UHFFFAOYSA-N 302.711 4.203 30 1 DIEF CC1=CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@]3(C)CC1=CC(=O)C=C[C@]12O 2356521957 SCXBKWDEFBCMSD-FVPQRIFUSA-N 312.453 4.211 30 1 DIEF C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]3(C)C/C=C/C(C)(C)O)[C@]21C 207227867 FCNMAGRNOFIIQV-BJKQUWPVSA-N 302.458 4.291 30 3 DIEF N#Cc1c(-c2cccc(Cl)c2)cc(-c2ccccc2)[nH]c1=O 13920091 NLKCYWUBGLXXLT-UHFFFAOYSA-N 306.752 4.234 30 1 DIEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(C(F)(F)F)cc1 103180880 VTBWAKNQUFGUGZ-ZWNOBZJWSA-N 312.335 4.068 30 1 DIEF C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)CC/C=C(/C)CO 238756402 SCWVTPAEQRFEIF-SXZZUWDPSA-N 304.474 4.085 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21CCC 299809332 PNQURNGYGBFVPX-LRSLUSHPSA-N 324.464 4.337 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1C(=O)O 587899288 AMAWVYHEAPRZEG-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(Cl)cn12 587912219 IQKGODWGEUWRDK-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF Cc1cc(=NN=CC=Cc2ccccc2)c2ccc(F)cc2[nH]1 1857591407 HAAUTLHLTHBEAI-UHFFFAOYSA-N 305.356 4.215 30 1 DIEF O=C1Nc2ccccc2/C1=C\C(=O)c1cc(Cl)ccc1Cl 1857764989 LVLDTJDVQMZKBQ-DHZHZOJOSA-N 318.159 4.212 30 1 DIEF CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)[C@]2(CO)CCc1ccoc1 2356431482 RURWNOWXRXYPFA-YGWPLHOASA-N 316.441 4.162 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CC[C@@H](O)[C@]23C)C1 2356479039 AWROTXOXYCTXGN-ZZLHTRIOSA-N 306.490 4.307 30 1 DIEF C=C(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@H]1OC(=O)C(C)=CC 2356686985 ZKFDRXXLYBOAKO-PSFFPDNBSA-N 316.441 4.392 30 1 DIEF COC(=O)c1sc2ccccc2c1C#Cc1ccc(F)cc1 43070542 OMEZZKNOWSQMFV-UHFFFAOYSA-N 310.349 4.227 30 1 DIEF N#Cc1cc2ccc(Br)cc2n2c1nc1ccccc12 49808196 BYZAKMUDVLXLIK-UHFFFAOYSA-N 322.165 4.275 30 1 DIEF C#CC[N+](C)(C)CCCN1c2ccccc2Sc2ccccc21 84672323 HLYUPGWVBGLOOD-UHFFFAOYSA-N 323.485 4.389 30 1 DIEF CCCCCCCCCNC(=O)[C@@H](C)c1ccc(O)c(OC)c1 84672459 IJNAZFGZTNRXLO-HNNXBMFYSA-N 321.461 4.371 30 1 DIEF CCCc1c(O)ccc2c1O[C@](C)(C#Cc1ccccc1)CC2=O 587488193 IFTIPVKDVJTGEN-OAQYLSRUSA-N 320.388 4.120 30 1 DIEF CCNc1cccc(C#Cc2cc(Cl)ccc2OC)c1C#N 587899293 APASWSDBGSFEOM-UHFFFAOYSA-N 310.784 4.052 30 1 DIEF CC(C)(C#N)[C@@H]1CCC[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963115815 WBNPPZIWGASFQJ-KNBMTAEXSA-N 312.432 4.391 30 1 DIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@H]2C(C)=O 2356700586 ULKUFLHRMKTVMM-HVMFNXBNSA-N 318.457 4.328 30 1 DIEF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2=O 13302267 WWTJTTLCNJCBCJ-UFYCRDLUSA-N 314.425 4.365 30 1 DIEF endogenous,in-man C=C(CC/C=C(\C)[C@H](O)CC=C(C)C)[C@H](O)CC/C(C)=C/CO 14654974 OWUDIDPKJUCMTM-BDQSDNCWSA-N 322.489 4.066 30 1 DIEF C=C[C@]1(C)C=C2C[C@H](O)[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 238755774 GIOMTRWNZBANJP-ZHAUUAPESA-N 318.457 4.177 30 1 DIEF CC1(C)CC2=C3C=C[C@]4(C)[C@@H](CC[C@]4(C)O)[C@H]3CCC2=CC1=O 253639247 VFKZTCQVCJGPGF-WLKXKRCBSA-N 312.453 4.356 30 1 DIEF CC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1C(C)C 653792862 FYJHYUDWVLFSIR-BISOHRNISA-N 324.428 4.093 30 1 DIEF CCCCCCCCCCNc1nccc(NCCN(C)C)n1 1772611610 JKNXSDJRQIKWRY-UHFFFAOYSA-N 321.513 4.003 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C=CC1=CCOC1=O 2356530270 KTDQCVXTCDFYFT-RZQQEMMASA-N 314.425 4.004 30 1 DIEF CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 3985582 JWRMZXFZQZVKSD-UHFFFAOYSA-N 312.369 4.326 30 1 DIEF CCCCCCCC/N=C(/S)Nc1ccc(O)c(OC)c1 38157244 FPGZSHSCJXWLPJ-UHFFFAOYSA-N 310.463 4.459 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H]2C[C@H]1O 85774039 BXDBZZUQTQKCEI-YDWUEFBCSA-N 304.474 4.083 30 1 DIEF in-man Fc1cc2[nH]c(C(F)(F)C(F)F)nc2cc1C(F)(F)F 587089811 YQCDFYJDNFLSEP-UHFFFAOYSA-N 304.140 4.078 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncnc(C)c2c1 587908785 JCKMKSQLWCWPOB-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF CC(C)Nc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 1772609831 MZBHMLIXLGEDAO-UHFFFAOYSA-N 300.365 4.333 30 1 DIEF CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)C)[C@H]2C 2356398110 VZOXRQGMYHJLGM-XVSDVWIESA-N 304.430 4.226 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C[C@@H]([C@@]3(C)CO3)[C@@H](CC(C)=CCC1)O2 2356680313 CUMXILZMQFRPNI-LTFPLMDUSA-N 320.473 4.157 30 1 DIEF C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1SC/C=C/C 6004091 ZOQADOSAXINVCP-MRYLJDLVSA-N 312.438 4.029 30 1 DIEF CC(C)Sc1sc(C(=O)O)c(Cc2ccccc2)c1C#N 169329782 FUGJPOMGWOUGAA-UHFFFAOYSA-N 317.435 4.409 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)C/C=C/[C@@](C)(O)CC/C=C(/C)CC[C@@H]12 195211139 ZTULQXRZMLCWON-LFODPQLNSA-N 316.441 4.248 30 1 DIEF C=CCCO[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587525943 UFTDVUDZIJPDQM-ICSRJNTNSA-N 312.409 4.025 30 1 DIEF CC(C)=CCC[C@H](C)[C@H]1[C@@H]2C(=O)O[C@@H]1CC(C)=CCC[C@H]2C=O 2356494527 GRLNWAMTNFMKLI-NTZUZEMLSA-N 318.457 4.472 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]2(F)CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 29051700 KJRMIEHLYHYEEN-AMFWULORSA-N 320.448 4.217 30 1 DIEF Cc1ccc(Cc2nc3ccc(C#N)cc3[nH]2)cc1C(F)(F)F 587095810 WGDIPKLAGPAYPG-UHFFFAOYSA-N 315.298 4.353 30 1 DIEF N#Cc1nc(Cl)cc2nc(-c3cccc(C(F)(F)F)c3)[nH]c12 587112457 KBHZZDIIMWQPJK-UHFFFAOYSA-N 322.677 4.169 30 1 DIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(F)cc2[nH]1 587192384 ZZWDPRRNFOCFSQ-SECBINFHSA-N 315.735 4.367 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)(C(C)(C)C)CC2=O 587467665 GBRSWUWXFPRGMS-SFHVURJKSA-N 301.386 4.008 30 1 DIEF N#Cc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587506010 NIKFVTJDRRLLCN-LJQANCHMSA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cnc(Cl)cc12 587911088 HPFBAHIXPDMIGF-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C=C(C=CC=C(C)C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@H]12 2356549074 QEQBWVGEGRAMEW-JBKQDOAHSA-N 302.458 4.410 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3[C@@](C)(CO)CC(=O)C[C@@]32C)C1 2356657565 LETFYNLWBOBTCD-CKOOPXGMSA-N 304.474 4.373 30 1 DIEF CC(=O)[C@H]1CC[C@H]2C[C@@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@H]43)C[C@@]21C 169338162 JYBPNTYOXNSMLC-SBPXRTMWSA-N 300.442 4.189 30 1 DIEF C[C@]1(C=O)CCC[C@@]2(C)[C@H]1CC[C@@]13C=C(CO)[C@@H](CC[C@@H]12)C3 238783957 JHDXFOYSDHJKKR-KUIMHTBBSA-N 302.458 4.127 30 1 DIEF C#Cc1ccccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587482478 ODOBLMCVXJAOKC-IBGZPJMESA-N 306.361 4.033 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1OC 587900058 LFHNBMOFYGGXNH-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF CCCCCCCCC=C[C@H](O)[C@@H](O)CCCCCC(=O)O 2356314576 WBZXABQRBWTVNN-IRXDYDNUSA-N 314.466 4.050 30 1 DIEF CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@@H]1CCC(=CCO)CO 2356476889 LFYMJFPNNFFEMZ-WOJBJXKFSA-N 322.489 4.308 30 1 DIEF C=C1[C@H]2[C@@H](O)[C@@H]3CCC(C)=C(CC[C@@]2(C)CC[C@H]1O)C3(C)C 2356761992 QDSRNVITOJPOJZ-STEXWYFWSA-N 304.474 4.227 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2CC1 2356802987 WPRIFZUNNHYSIH-KNJMJIDISA-N 318.457 4.317 30 1 DIEF O=C(O)c1cc(N/N=C\C=C\c2ccccc2)ccc1Cl 12727470 IIYBXMWVSGZMSX-QLLFMCFOSA-N 300.745 4.149 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O 14656460 BXDBZZUQTQKCEI-SCNSOLTMSA-N 304.474 4.083 30 1 DIEF endogenous,in-man N#Cc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCCC2)n1 95585792 CTDWJXYSSXQNSO-UHFFFAOYSA-N 317.396 4.241 30 1 DIEF CCCCCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O 95592781 QFXOYTKALBARND-QFIPXVFZSA-N 318.438 4.059 30 1 DIEF CC(C)(C)Oc1cc(-c2nc3cccc(C#N)c3[nH]2)c(N)cc1F 587135839 GEDOGESUPYYVHS-UHFFFAOYSA-N 324.359 4.000 30 1 DIEF N#Cc1ccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1F 587143679 DKSCQFDLZMHUAU-UHFFFAOYSA-N 321.233 4.139 30 1 DIEF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(C#N)c1)CC2=O 587467052 BXENDVYVRIFQMF-FQEVSTJZSA-N 321.376 4.097 30 1 DIEF CC1=CCC[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1 1857627407 ARTVDMKLQDTMGX-WAPOTWQKSA-N 322.489 4.379 30 1 DIEF CCCCC[C@H](O)C=CC(=O)CCCCCCCCC(=O)O 2356415968 CZGIUGHMJZYXNX-INIZCTEOSA-N 312.450 4.258 30 1 DIEF C[C@@H]1CC[C@]23OCC(=O)C2=CCC[C@H]3[C@]1(C)CCc1ccoc1 2356438825 UGNFHYJLMKPGRE-YGBSJELFSA-N 314.425 4.323 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1[C@H]3O 2356656471 WAEGYYNVNMJKJG-YAGVAZRSSA-N 318.457 4.011 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C[C@H]([C@@]3(C)CO3)[C@@H](CC(C)=CCC1)O2 2356680315 CUMXILZMQFRPNI-MFKWGIFDSA-N 320.473 4.157 30 1 DIEF C=CCOc1nc2ccccc2c2c1-c1ccc(OC)cc1C2=O 71332535 ICQOUIVGASFHOE-UHFFFAOYSA-N 317.344 4.020 30 1 DIEF CCCCCCCSCc1cc(C(=O)OC)c(N)s1 210675362 FNRWEBLWJPWPQG-UHFFFAOYSA-N 301.477 4.321 30 1 DIEF C=NC(=C\c1ccc(OC)cc1)/C(=C\c1ccc(OC)cc1)N=C 238736396 DSUFFPKJNFNJNM-LRVMPXQBSA-N 320.392 4.487 30 1 DIEF C=C1CC[C@@H]2[C@@H]1C[C@@]1(C)CC[C@@H](C(C)(C)O)[C@@H]1CC[C@]2(C)O 238743593 RGMFEDAXMLUXFF-OXAWTZHMSA-N 306.490 4.307 30 1 DIEF C=C(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC(=O)C(C)=CC(=O)[C@@]3(C)CC[C@H]12 238774657 SBODROVMJJKITK-VQJXYJGWSA-N 300.442 4.500 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1C#N 587900173 MZOPMIGFVBVELX-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF CC1=C[C@@H]2OC[C@]3(C)O[C@]23CCC(C)=CCC[C@]2(C)O[C@@H]2CC1 2356330517 SINIBGHULULTLM-JAZQRGJZSA-N 318.457 4.317 30 1 DIEF C[C@@H]1C(=O)C=C2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCc1ccoc1 2356436424 LNSHYHLTQFBCDL-JSNMRZPZSA-N 316.441 4.305 30 1 DIEF CCCCCCC[C@@]1(N=[N+]=[N-])C(=O)Nc2ccccc2C1=O 73293345 YQZHNRZCEVUYJZ-INIZCTEOSA-N 300.362 4.231 30 1 DIEF CCCOc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cc1 113411817 CCCBSSAYSCQKLM-INIZCTEOSA-N 321.420 4.072 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H]3C(=C)C[C@@H](O)[C@H](O)[C@@]3(C)CC[C@@H]12 138291180 IJZRUMMSQROUQW-IHSTXPOGSA-N 304.474 4.083 30 1 DIEF C=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@]2(C)O 238747116 UORKGCGVAYLWPF-OWPNWBAQSA-N 320.473 4.155 30 1 DIEF CC1=C[C@@H]2OC[C@]3(C)O[C@]23CCC(C)=CCC[C@]2(C)O[C@H]2CC1 2356330522 SINIBGHULULTLM-VYJAJWGXSA-N 318.457 4.317 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)OC1 2356607176 CDNSKXXBCOMGFS-NLKHACGTSA-N 316.441 4.228 30 1 DIEF CC(Nc1ccc2c(C)cc(=O)oc2c1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356737504 YASKTEISDAHBCW-LIRRHRJNSA-N 323.392 4.032 30 1 DIEF CC(C)C1=C[C@@H]2O[C@]2(C)CCC=C(CO)CC[C@H]2O[C@]2(C)CC1 2356790336 FLOUJRCKFNTLIF-IYWMVGAKSA-N 320.473 4.157 30 1 DIEF CC(C)(C)C1CSC(c2ccc(C#CCO)cc2)SC1 26579953 YBRXFNLNMSTVNQ-UHFFFAOYSA-N 306.496 4.171 30 1 DIEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 28477412 MZLFPNNHNAOIRS-UHFFFAOYSA-N 322.360 4.335 30 1 DIEF C=C(CCCC)C(=O)c1ccc(O[C@H](C)C(=O)O)c(C)c1C 28713766 WXDNGBVQZSMKFX-CQSZACIVSA-N 304.386 4.084 30 1 DIEF COc1ccc(F)cc1-c1ccc(C#Cc2csc(C)n2)cn1 115641837 FHOVFKHGZUVLKC-UHFFFAOYSA-N 324.380 4.061 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](O)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 257554690 UKWPNRLRLOQPFN-NQOFJFAASA-N 318.457 4.011 30 1 DIEF N#Cc1cc(F)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505570 PJULKQMVNUCSIA-IBGZPJMESA-N 321.351 4.283 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@H](O)C[C@@]2(C)C(=O)O 2356524192 USNLWGSHMJHWQY-SQIBXOBRSA-N 318.457 4.343 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C2)[C@H]1O 2356562240 QPSIIKWZPZNTQE-RXKWDXKTSA-N 302.458 4.125 30 1 DIEF Cc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1 95592182 JWNWDHMBKHVTGL-UHFFFAOYSA-N 312.376 4.055 30 1 DIEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(C)cc1 101660555 ZBWKTLQFGDOOQU-DEDYPNTBSA-N 321.380 4.036 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 139884928 RXEQRZFQTQKNLN-FRYIKTPZSA-N 302.458 4.435 30 1 DIEF C=C1C(=O)[C@H]2C[C@@H]1CC1=C2[C@]2(C)CCCC(C)(C)[C@H]2[C@@H](O)C1 238761799 QHOWQXWLNCVFJX-CCFAYGBDSA-N 300.442 4.045 30 1 DIEF N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587501449 BPLOWYMBEMTEJP-LJQANCHMSA-N 321.351 4.283 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(COC/C=C/c3ccccc3)nc2c1 587780824 JITODQQENKZLPZ-QPJJXVBHSA-N 323.783 4.318 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(OC(C)C)c1 587904795 XNRDXIRDRMDEQV-UHFFFAOYSA-N 316.784 4.241 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2cc(O)[nH]c2c1 587917846 SSQUUCGXYBJHED-UHFFFAOYSA-N 315.731 4.074 30 1 DIEF O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Cc2ccc(O)cc21 1772617459 VYIQOJMTBQFDQI-KPKJPENVSA-N 304.267 4.233 30 1 DIEF CCCCCCCCC(=O)CC(=O)Nc1cccc(OC)c1 1857543230 KXIROHPDEOKJIQ-UHFFFAOYSA-N 305.418 4.344 30 1 DIEF CC1(C)OC(=S)Nc2ccc(-c3csc(C#N)c3)cc21 8881 UCEMKOZZXFXATD-UHFFFAOYSA-N 300.408 4.249 30 1 DIEF CC(=O)C1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]2C1 13385472 MRQFLDWSKAQYHQ-YLJYHZDGSA-N 316.441 4.372 30 1 DIEF biogenic C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2 26396801 OXHIQOFZFIQRIE-ABTZUKOPSA-N 303.446 4.140 30 1 DIEF CN1CCC/C1=N\CCSc1c[nH]c2ccc(Cl)cc12 26400965 RRWMBIGPQXYGDE-BMRADRMJSA-N 307.850 4.038 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/CO 238763508 WXDDNICHNBAQJL-WGLFOEORSA-N 306.490 4.475 30 1 DIEF C=CCc1cccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c12 587115236 KANZEJWCPVNBDO-UHFFFAOYSA-N 305.303 4.316 30 1 DIEF C=CC[C@H](C)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601214 RMMWXJADXQGNAT-WSXQUGQNSA-N 324.376 4.325 30 1 DIEF COc1ccc(Cl)cc1C#Cc1sc(C(C)=O)cc1C 587918553 AKCHHTHSOWRAGN-UHFFFAOYSA-N 304.798 4.321 30 1 DIEF CCCC/C=C\c1nc2cc(C#N)cc(Br)c2[nH]1 587964787 CHYYJFLOXSRUJJ-WAYWQWQTSA-N 304.191 4.400 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C=O)[C@H]4CC[C@@]3(C2)[C@H]1O 2356617199 UGPWQPGNYXBMQZ-QDWVOHSCSA-N 302.458 4.125 30 1 DIEF C=C[C@](C)(O)CC[C@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 14927904 VAQFTHFEFSWPGQ-HTDHLNIYSA-N 306.490 4.475 30 1 DIEF endogenous,in-man O=C1C=C(C(=O)c2cccc3ccccc23)C(=O)c2ccccc21 95589808 NIVXNUJXQIHHSF-UHFFFAOYSA-N 312.324 4.028 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cccc([N+](=O)[O-])c1C 587898520 MFEQIFGYGQKHDT-UHFFFAOYSA-N 315.756 4.159 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ncc[nH]2)cc1 587906885 XWRGVCXJWLDSTG-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cccc(Cl)n12 587912200 IFQLKBBNKXTUPL-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CC#N)c1F 587916830 WEYYRKJZPHMNFT-UHFFFAOYSA-N 317.722 4.093 30 1 DIEF CCCN1[C@@H](Cc2ccc(CC=O)cc2)c2ccccc2C[C@H]1C 963257094 GZQNIRNJNUXAAJ-VGSWGCGISA-N 321.464 4.368 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1=O 2356383505 OSJWMAZWNQTCBI-SWBPCFCJSA-N 320.473 4.037 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@H]([C@H]5CO[C@@](O)(C5)C4(C)C)[C@@H]2CC[C@H]1C3 2356409309 FNNFFTBCXUXNMO-CKSMNCTJSA-N 302.458 4.140 30 1 DIEF COc1ccc2c(N/N=C\c3cccc(Cl)c3)ccnc2c1 64608376 TXYNOZAKGCMYCR-JAIQZWGSSA-N 311.772 4.343 30 1 DIEF CC(C)c1cc2c(cc1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2=O 66112755 NFRKTUHCQSVVEY-ICSRJNTNSA-N 314.425 4.365 30 1 DIEF C=C1[C@@H](OC(=O)/C(C)=C\C)C[C@@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 85887372 PGPPNCWYWQGYAU-YKILRDNOSA-N 316.441 4.248 30 1 DIEF in-man C=C(C)[C@@H]1CC[C@H](C)[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446217 AWVVXKNADVJKOY-UHLLFVAZSA-N 312.409 4.194 30 1 DIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916903 XWWWGFJKAUGJTN-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF CCCN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(C#N)c(F)c1 963236882 GRCYKBKLIJGWBH-JLTOFOAXSA-N 308.400 4.443 30 1 DIEF CCN(CC)c1ccc(/C=C2\Oc3ccc(OC)cc3C2=O)cc1 66252625 JUCZMYJYEGMPQR-UNOMPAQXSA-N 323.392 4.158 30 1 DIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587189801 FLIGNGWYMUIGEA-SNVBAGLBSA-N 322.755 4.100 30 1 DIEF CCCCCCCCCCOc1cc(C(=O)NO)ccc1OC 1857747526 QKPYTKNEFFAFOV-UHFFFAOYSA-N 323.433 4.334 30 1 DIEF CC(C)=CCCC(C)=CCC[C@H](C=O)[C@@H]1CC[C@@H](C=O)[C@@H]1C=O 2356467228 HSCUXCZWEKXESM-FYQPLNBISA-N 318.457 4.315 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CCOC1=O 2356584191 WFORKFWUKJWGDY-XAUMDUMWSA-N 314.425 4.004 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@H]1CCC2=O 2356730470 JLTXGDODGVGDDX-AEVHBADWSA-N 313.441 4.061 30 1 DIEF C#CC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 27623208 DROSUKHUMWESGP-PTGBLXJZSA-N 316.448 4.192 30 1 DIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(Cl)cc1)N2 28888950 VRXOCLYPEGUADO-AUWJEWJLSA-N 315.756 4.007 30 1 DIEF CCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@H](O)c1ccccc1 198939982 ILLFBEFIXYCRIV-MDJJKAFGSA-N 302.223 4.078 30 1 DIEF C=C(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 207320842 AXKQOCLPWRXCRI-LFGUQSLTSA-N 314.425 4.306 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(Cl)ccn12 587912006 BRNNIOLPVPNHCF-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF Cc1[nH]nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)c12 1772585698 LLHOBBAOOLYNKS-UHFFFAOYSA-N 310.360 4.472 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@]2(C=O)CCc1ccoc1 2356782738 KEDXVKFUBLMMFP-LFAQGZIKSA-N 316.441 4.161 30 1 DIEF CC(C)(C)C(=O)O[C@@]12/C(=N/O)CCCCC[C@@H]1c1ccccc12 5847395 FFIHQHHTIKBKEV-DNNUPEJWSA-N 315.413 4.363 30 1 DIEF CCCC[C@H](/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 17044986 ATEGLDRDSKUAII-HGLKBHAMSA-N 308.338 4.117 30 1 DIEF C=C[C@H](c1ccccc1OC)c1cc(OC)c(OC)cc1OC 85995894 URKKNZURNAPUAP-CYBMUJFWSA-N 314.381 4.039 30 1 DIEF CC(C)Oc1cccc(/C(CSc2ccccc2)=N/O)c1 95578230 SGDHTADTNFNBBA-ISLYRVAYSA-N 301.411 4.444 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C(=O)C1 238730655 TVYGAJGRAAEXLR-BWPNAZKDSA-N 300.442 4.500 30 1 DIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586879699 HOWMWALABDHOQS-UHFFFAOYSA-N 308.772 4.417 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@]2(O)CC1 2356402833 RXEQRZFQTQKNLN-GTAWCEEGSA-N 302.458 4.435 30 1 DIEF Cc1ccc2c(c1)NC(=CC(=O)C(C)C)C(=CC(=O)C(C)C)N2 2356844420 NUUKULWYWJAUAQ-UHFFFAOYSA-N 312.413 4.050 30 1 DIEF CC(C)(C)C(=O)O[C@]12/C(=N/O)CCCCC[C@H]1c1ccccc12 17220269 FFIHQHHTIKBKEV-JFPVPXGCSA-N 315.413 4.363 30 1 DIEF N#C[C@H]1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1 28004408 HCSWEPFJCGGKMW-MRVPVSSYSA-N 324.188 4.113 30 1 DIEF CCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O 44430506 SHUNHCUPXPOLCW-GDBMZVCRSA-N 310.434 4.480 30 1 DIEF C#CC1(NCc2coc(-c3ccccc3Cl)n2)CCCCC1 72180185 AMENEPFXVNLVBL-UHFFFAOYSA-N 314.816 4.421 30 1 DIEF Cc1ccc2[nH]c(C)cc(=NN=Cc3cccc(Cl)c3)c2c1 253679235 SFENWPWSNUVHRV-UHFFFAOYSA-N 309.800 4.373 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(N)c1Cl 587915113 KMWMHMWJJNDFNF-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF CC1CCC2(CC1)S/C(=N/Cc1ccccc1O)NC2(C)C 1772605934 AOVQQLRRSKMBSM-UHFFFAOYSA-N 318.486 4.312 30 1 DIEF N#Cc1ccc(-c2cnc3cnc(/C=C/c4ccccc4)cn23)cc1 1857587090 OHWOCPWGBKUPGE-DHZHZOJOSA-N 322.371 4.438 30 1 DIEF CCCCCCCCCNc1ccc(F)c(C(=N)NO)c1F 1857592973 UTKAPPLLIZPMRP-UHFFFAOYSA-N 313.392 4.431 30 1 DIEF CC(=CCC(C)(C)C=O)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@H]3[C@H]21 2356412403 PBZIZIQHMLASIE-CWLKWCNXSA-N 316.441 4.084 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)[C@@H](O)CC[C@@]3(C)CO)C1 2356584133 UHNMVCWNKMIXPZ-NADOGSGZSA-N 304.474 4.085 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CCC1=CC(=O)OC1 13329808 UKJXUENLROYSIQ-SQGPQFPESA-N 316.441 4.228 30 1 DIEF biogenic CCCCCCCCc1cc(OC)c(C[C@H](C)N)cc1OC 36238003 YJEXIKLCPDHVQC-HNNXBMFYSA-N 307.478 4.497 30 1 DIEF CCCCCCCCCc1ccc(C(=O)CC(=O)C(=O)O)cc1 43664115 XFCPGEGWLPABEQ-UHFFFAOYSA-N 318.413 4.206 30 1 DIEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1cccc(F)c1F 45260648 GQRYZJJWMUNUDC-RMKNXTFCSA-N 310.303 4.047 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@@H]3[C@@H]2CCCC3(C)C)C1=O 238785869 ZNDSHGZCMLRDEX-WCQYABFASA-N 302.414 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(C)ncnc12 587911775 QTRSWMPCSRYFBB-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF CC#CCCCCCCCc1nc2cc(OC)c(OC)cc2[nH]1 587956617 HDECWYMJQMBMNH-UHFFFAOYSA-N 314.429 4.487 30 1 DIEF C=C[C@]1(C)CC[C@]2(CO)C3=CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H]2C1 2356567522 XHDDXJBGGUJQQL-OZRBRLMWSA-N 304.474 4.085 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)c3c(NC=O)cccc3C(C)(C)[C@@H]2CC1 15217364 XZRPXEKKESPHHS-JLTOFOAXSA-N 309.409 4.258 30 1 DIEF biogenic C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(OC(=O)C(C)=C[C@H]12)[C@@H](C)CC3=O 2356401033 RHLWSBBVSCLFDY-FAYQHZLMSA-N 312.409 4.127 30 1 DIEF C=C(CCC=C(C)CC(=O)C=C(C)C)[C@@H](O)CCC(C)=CCO 2356597759 UAAZTLQDFUORHE-FQEVSTJZSA-N 320.473 4.274 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@@](C)(CC1)[C@H]2C=O 2356703718 QQJPKWMYESOJFA-OKKMPTANSA-N 316.441 4.021 30 1 DIEF CC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@H]31 2356813866 BVGXLBCWHVMVEU-DTTPVHMVSA-N 316.441 4.027 30 1 DIEF C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1 29326824 QEAZMBWBBDVWSW-RWXMBLCBSA-N 323.480 4.273 30 1 DIEF O=C1CCCC(=O)C1=CC=C(c1ccccc1)c1ccccc1 169323962 BBOJIVBVQWMTMZ-UHFFFAOYSA-N 302.373 4.367 30 1 DIEF C[C@]12CC=C3[C@@H](CCC4=C(S)C(=O)CC[C@]34C)[C@H]1CCC2=O 253634441 NRLOVPYZRGODHH-FUIXPZOKSA-N 316.466 4.265 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2C[C@H]1O 257391421 BXDBZZUQTQKCEI-CETRPMQOSA-N 304.474 4.083 30 1 DIEF endogenous,in-man C=C1[C@@H]2CC[C@]3(O)[C@@](CC[C@@H]4C(C)(C)CCC[C@]43C)(C2)[C@@H]1O 299850594 BWKQBZGRQFHANB-HKIKYGAMSA-N 304.474 4.061 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2c(O)cccc12 587911407 RUZUXQMHLKAFJK-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF CC1CCC2(CC1)S/C(=N/CCc1ccncc1)NC2(C)C 1772631112 CVVDFLROIDTNJU-UHFFFAOYSA-N 317.502 4.044 30 1 DIEF CCCCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@H](C)O1 1857633976 ZGNIXHQDTHZTEH-AAEUAGOBSA-N 322.401 4.159 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)C2=CC[C@H]1C3 2356336536 OPSDBQPQYGWZJL-OBNKQFAMSA-N 300.442 4.047 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(C1CCCCC1)[C@@H](N)C=O 2356730554 QHKFXHYRWRVXOB-QAMPPLLHSA-N 315.501 4.338 30 1 DIEF COc1ccc(-c2ccccc2C2=CC(=O)CC(C)(C)C2=O)cc1 61921062 MATUPONUVUEABU-UHFFFAOYSA-N 320.388 4.314 30 3 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=C[C@@H](O)OC1=O 14486487 RNPDONJEBKWTIQ-OGNFBWPZSA-N 318.457 4.367 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1/C=C/C1=CCOC1=O 14619745 WFORKFWUKJWGDY-MKSVJHDLSA-N 314.425 4.004 30 1 DIEF C=C1[C@@H](OC(=O)C=C(C)C)C[C@@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 85887385 MZPCWAQWDXGSCO-WNGRQZGNSA-N 316.441 4.248 30 1 DIEF in-man CCCCCCCCCCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 101678156 CELZEZYUAVUZRU-PQDJCJPTSA-N 309.450 4.149 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC=C(CO)CCO 2356379271 NBPWWJMJHHMTHU-AFYVEPGGSA-N 306.490 4.476 30 1 DIEF C=C[C@@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356401418 DIMSWOPRTHXGHB-IDLKRIRRSA-N 312.453 4.067 30 1 DIEF C=C(C)[C@@H]1C/C=C(/C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 14445664 MAFNJZZUTPINDH-YIXCZTCGSA-N 318.457 4.472 30 1 DIEF CC(C)OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1 45374436 RJXVBNHKGKWLNN-UHFFFAOYSA-N 321.380 4.203 30 1 DIEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC[C@H](C)C(=O)O)[C@@H]2C[C@@H]1CC3 205255352 OTSJYWFBWZYZTG-UTAYDHNUSA-N 316.441 4.385 30 1 DIEF C=C[C@@]1(C)CC[C@]2(C)C3=CC[C@@H](O)C(C)(C)[C@H]3C[C@@H](O)[C@H]2C1 238787024 IKYRTDCRZLGSRA-NDOCZDNFSA-N 304.474 4.083 30 1 DIEF CCC[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O 253695093 YUAOGPIMAPNIIB-MUJBESKKSA-N 302.458 4.269 30 1 DIEF COc1ccc(-c2nc3cccc(C#N)c3[nH]2)c(C(F)(F)F)c1 587097257 HTCLJUCRMGAUGR-UHFFFAOYSA-N 317.270 4.129 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@@H](C)CC)CC2=O 587467617 FVKMKTYAIFPFFO-KPZWWZAWSA-N 301.386 4.008 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(C)(C)O)c1 587915318 KSNFUQXRWHKOFB-UHFFFAOYSA-N 318.775 4.115 30 1 DIEF CC1(C)O[C@H]1CC[C@@]1(C)CC[C@@]2(C)O[C@H]2CC[C@](C)(O)[C@@H]2C[C@@H]21 2356379242 MCWVOWAWZDPFLF-MHAIDTMBSA-N 322.489 4.069 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@@H]2CC1 2356390909 GPLILBIBCMPMGP-SWBPCFCJSA-N 304.474 4.086 30 1 DIEF CC(C)=CC(=O)C=C(C)CCOc1ccc2ccc(=O)oc2c1 2356529594 MLKBWFQLENQJAR-UHFFFAOYSA-N 312.365 4.044 30 1 DIEF COc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1 2356814270 BZHQOFIBJGPJIX-UHFFFAOYSA-N 320.344 4.336 30 1 DIEF N#Cc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 10118210 PWWGDHVPQJXFHS-SRZZPIQSSA-N 306.756 4.206 30 1 DIEF O=C(CCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1 84614954 XTQASXYZQDOBOJ-LJQANCHMSA-N 310.393 4.008 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)C1=C[C@@](C)([C@@H]3CO3)CC[C@@H]12 96888410 MNAWTFGICGSIKM-UUVPGAJSSA-N 304.474 4.325 30 1 DIEF C[C@@H](NC(=O)[C@H](C#N)C1CCCCC1)c1ccc(Cl)cc1 103167225 GKHCCDVHRRFQCU-MLGOLLRUSA-N 304.821 4.237 30 1 DIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(C)c(C)c2)ccc1O 224258644 UPFBNSIHJGQORG-KZZDLZNXSA-N 308.377 4.313 30 1 DIEF C/C1=C/C[C@@]2(C(C)C)CC[C@](C)(O2)[C@H](O)CC[C@@]2(C)O[C@H]2CC1 238770436 BENAJMGICVAPFH-KWPFBJJUSA-N 322.489 4.379 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)cc1C 587900370 NVRJZHBIPCTOPT-UHFFFAOYSA-N 313.784 4.015 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)CN2 587909583 ZOFROGYSDIZRLW-UHFFFAOYSA-N 311.812 4.452 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CCC[C@H]2C)C(=O)[C@@H]1OC(=O)C(C)=CC 2356380884 URHAAYWLHUIMAD-SLGAXEFGSA-N 316.441 4.392 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3O)[C@@H]21 2356787838 VUANHSDEDLMGHC-YRDVVWLKSA-N 300.442 4.045 30 1 DIEF CC(=O)C=CC[C@H](C)[C@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356871059 XWVQZBKEBNACJR-YWPYICTPSA-N 316.397 4.243 30 1 DIEF C=CCC[C@@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602646 KNLQGYXLBBHBLR-YLJYHZDGSA-N 324.376 4.469 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(F)cc1C 587914855 FKAXDZQFBICPDY-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)F)c1 587915813 WIAGYUKOAQNGQI-UHFFFAOYSA-N 308.711 4.350 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2c(c1)C(=O)CC2 587917966 XFPAYBSOFAJAIJ-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF CC1=CC(=O)[C@H]([C@]2(C)NCCc3ccc(F)c(C)c32)C(C)(C)C1 962086724 AGTZKODAEPSZEP-AZUAARDMSA-N 315.432 4.057 30 1 DIEF CCOc1cc(/C=C2\Oc3cc(Cl)ccc3C2=O)ccc1O 1772588850 OBAKMFMBKXLTLJ-PXNMLYILSA-N 316.740 4.061 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(C1)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C 2356704078 GYBICMQBRGXSFO-VTCANLHHSA-N 302.458 4.435 30 1 DIEF C=C(C)[C@@H]1CC[C@@]23CC[C@@H](C[C@@H]2[C@@]1(C)CCC(=O)O)[C@@](C)(O)C3 14508513 IPQYREFAGRPQPJ-JFVPRCSHSA-N 320.473 4.401 30 1 DIEF biogenic Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(F)c2)n1 29125487 HSOZRTIZAHWLIB-UHFFFAOYSA-N 318.273 4.200 30 1 DIEF CC#C[C@H](CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1 71334903 PWKDPFKRLIKHTE-YLJYHZDGSA-N 320.388 4.335 30 1 DIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](O)C[C@H]12 238752008 YBIQUOCNAHKKPT-GYNGXATPSA-N 306.490 4.473 30 1 DIEF C=C1CC[C@@H]2O[C@@]2(C)C/C=C2/[C@H](C(C)C)C(=O)C[C@@]2(C)CC1=O 238757206 VRQFTDZLAVZHMF-GUIBPOCESA-N 316.441 4.021 30 1 DIEF C#CCC1(c2nc3c(Cl)cnc(Cl)c3[nH]2)CCCCC1 586877476 AYSNQOSMMRDEBQ-UHFFFAOYSA-N 308.212 4.490 30 1 DIEF C=CCc1cccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12 587126875 ODGZXOLCVNURSH-UHFFFAOYSA-N 324.346 4.232 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)(C(CC)CC)CC2=O 587471056 YFUCMIPSHHZYOS-IBGZPJMESA-N 315.413 4.399 30 1 DIEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C 2356332006 YPVUHOBTCWJYNQ-MDMHHNQBSA-N 300.442 4.189 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CCC(C(C)=O)=CC[C@H]12 2356540740 JDQTWBYKDQDUAX-MOPGFXCFSA-N 314.425 4.456 30 1 DIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CO 238732697 FYSWOGDQLZZJNN-BEUFEYIVSA-N 322.489 4.347 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(Cl)ccnc1Cl 587903109 KFCUKLZKYWBXGV-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)s1 1772604947 OQASTGYBPZQXHT-UHFFFAOYSA-N 309.272 4.062 30 1 DIEF CC1=C[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@@]4(C)CCC(C)=CCC1 1857742172 BDDQFBXIEWOYGH-OUUBHVDSSA-N 318.457 4.116 30 1 DIEF CC(O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356788603 CEJLVZUPNMHNAY-QAMTZSDWSA-N 304.430 4.219 30 1 DIEF C[C@H]1COC2=C1C(=O)C(O)=C1C2=CC=C2C(C)(C)CCC[C@]21C 15161464 BSYAFKNFPLZUGV-PRWKNARSSA-N 312.409 4.384 30 1 DIEF biogenic N#CCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2 49047907 UBDQQNMVIAGRIP-VDGAXYAQSA-N 304.393 4.387 30 1 DIEF CC(C)C1=C(O)C(=O)C=C2C1=CC(=O)[C@@H]1C(C)(C)CCC[C@]21C 69482450 FJUSKWFHSTVMNR-UYAOXDASSA-N 314.425 4.305 30 1 DIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cccc(CC(C)(C)N)c1 587904837 ZCVBYNRMZAMCIF-UHFFFAOYSA-N 313.828 4.028 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C#N)c1F 587915490 PHDZQQCBEHMCFU-UHFFFAOYSA-N 320.150 4.413 30 1 DIEF CC(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]2C1 49771990 QDADTZANDCLOCA-HBXLWWENSA-N 312.409 4.259 30 1 DIEF N#C[C@@H]1C(=N)OC2=C(CCc3ccccc32)[C@@H]1c1ccccc1 169691539 NICMRZJRUOOFKO-ROUUACIJSA-N 300.361 4.275 30 1 DIEF COc1ccccc1-c1c(C#N)c(O)nc2c1C[C@H]1C[C@@H]2C1(C)C 653718774 BDZYITFZFJFQDE-NHYWBVRUSA-N 320.392 4.020 30 1 DIEF CC1CCC2(CC1)S/C(=N/Cc1cccc(O)c1)NC2(C)C 1772576409 SQTVKFYUEOZXNG-UHFFFAOYSA-N 318.486 4.312 30 1 DIEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C=COC 2356588958 NLLSHZUFFBWYOP-ZRGWGRIASA-N 308.425 4.049 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C1CCOC1=O 2356621708 NMJUQUGTCLZQRB-AXVVYFOYSA-N 318.457 4.019 30 1 DIEF C=C(C)[C@@]12C=C[C@](C)(O)CCC=C(C)CC[C@@H](O)[C@@](C)(CC1)O2 2356765639 GKKIRYOQYMPRIT-UAFMIMERSA-N 320.473 4.059 30 1 DIEF C=C[C@](C)(O)CC[C@]1(O)[C@H](C)CC[C@@H]2C(=C)[C@@H](C)CC[C@@]21C 2356792949 KCVJVDNYQZDCJH-GJRGARDJSA-N 306.490 4.473 30 1 DIEF CC(=O)C1=C(C)OC(C)=C(C(C)=O)C1c1ccc(Cl)cc1 13536932 ZFVLRSRXYXTHSW-UHFFFAOYSA-N 304.773 4.180 30 1 DIEF CCCCCCCOc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 43815393 QIGXRTSRBKUCBF-UHFFFAOYSA-N 305.330 4.050 30 1 DIEF CC(=O)O[C@@H]1CCc2ccc(/N=C/N(C)Cc3ccccc3)cc21 101100064 LGWSPIADNFUMJB-DOAWATSRSA-N 322.408 4.029 30 1 DIEF C[C@H]1CC/C(=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1 169343936 TZGMJDZQJNZCNM-MFGFFKQHSA-N 316.386 4.306 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@H](O)[C@H]2O 238745640 KKUYFJMPBSOTQV-NJSRCQLFSA-N 304.474 4.227 30 1 DIEF CCCCCCCCC[C@@H](O)C#CC#C[C@H](O)C1CCCCC1 473133419 ZWZNDWJCSGYVQQ-RTWAWAEBSA-N 318.501 4.436 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2cccnc2cc1C#N 587909174 RPYFDVAUVPHHAR-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915178 JXSWFATWEBAYLH-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](O)C1 2356635810 LFBCLTCCUVDZGC-HZLBELHRSA-N 304.474 4.083 30 1 DIEF C=C1CC[C@@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@]2(C)C[C@@H]1O 2356871519 YBQUCTGYBPMQDP-XIHRTOKZSA-N 302.458 4.291 30 1 DIEF CC1=CC[C@]2(C)C[C@H](O)[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3[C@H]2CC1 14948550 BQIXXGFKDYWWLH-JUSBFGHESA-N 302.458 4.291 30 1 DIEF biogenic C/C1=C/CC[C@]2(C)O[C@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@]3(C)CC1 169350088 OGWUAOXLICPHRC-RGIJLMCNSA-N 318.457 4.116 30 1 DIEF C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]21CCC(=O)O1 253693099 YERYISNNLUSREE-RMVXJAJNSA-N 324.420 4.044 30 1 DIEF N#Cc1ccc(-c2nc3cccnc3n2C2CCCC2)cc1F 299820822 IAHXGESSVMONQZ-UHFFFAOYSA-N 306.344 4.224 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc2c1 587174385 ITIDUJQJIPBYNN-UHFFFAOYSA-N 324.746 4.299 30 1 DIEF CCc1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)c1 587901203 WYNRUUMJDHJWPA-UHFFFAOYSA-N 300.785 4.319 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2c1CCC2=O 587910356 WWPPVXRLHYSTET-UHFFFAOYSA-N 310.780 4.186 30 1 DIEF C=C(C)CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 14591973 NMSITZBOOKVOAI-RVDMUPIBSA-N 306.322 4.037 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C/C=C\[C@](C)(O)CC[C@@H]12 169306557 KJXGGBUBHZLVAV-ZZAISFEOSA-N 316.441 4.248 30 1 DIEF O=C1/C(=C/c2ccc(OC(F)(F)F)cc2)Cc2ccc(O)cc21 1772620190 HDGKWLPAGSIDAE-KPKJPENVSA-N 320.266 4.113 30 1 DIEF C=C[C@]1(C)CC[C@H]([C@H](C)C[C@H](O)[C@H](O)C(=C)C)C[C@@H]1C(=C)C 2356458209 JGLSAPWNVWXVEV-WMDIELAYSA-N 306.490 4.495 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@H]2CC[C@](C)(O)C=CC1 2356529286 ABXZFOZVZWDICN-HAGHYFMRSA-N 318.457 4.077 30 1 DIEF C=C1[C@H]2CC(=O)C(=CC)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)C 2356609787 MZPCWAQWDXGSCO-QQTQMKHKSA-N 316.441 4.248 30 1 DIEF C[C@@H]1N=C[C@]23CCC4=C(C=CC5=CC(=O)CC[C@@]54C)[C@H]2CC[C@@H]13 2356678625 NGTKNHSCWXSHGF-WFMVXBLUSA-N 307.437 4.428 30 1 DIEF C/C(=N/Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1 5479921 KHNDMUDJXXCKOW-JAIQZWGSSA-N 311.772 4.430 30 1 DIEF CCCCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 2356801756 RRUDWPGBCCVASI-HOTGVXAUSA-N 311.466 4.229 30 1 DIEF CCc1ccc(O)c(/C(=N/O)c2ccc(Cl)c(Cl)c2)c1 28760045 OKPGYOFSSWLGME-OBGWFSINSA-N 310.180 4.488 30 1 DIEF COc1ccc(-c2ccc(/C(C)=N/O)c(O)c2Cl)cc1F 40936245 PAHDZYZRIWPTTF-QGMBQPNBSA-N 309.724 4.059 30 1 DIEF CCCCCCCCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1 101516214 LOLDLWKHRAJWHI-LGMDPLHJSA-N 320.385 4.135 30 1 DIEF in-vitro CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@]1(C=COC1)O2 238760725 JPRSLSQJXKYAEE-FRYIKTPZSA-N 316.441 4.180 30 1 DIEF C=CCc1cccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c12 587138546 LODZSIOXBGCUMC-UHFFFAOYSA-N 316.326 4.494 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc[nH]2)cc1 587906539 JVUQDVAQMHZCEJ-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)C1 587970106 YSJQPSLPPCIAJL-NXEZZACHSA-N 302.809 4.413 30 1 DIEF C[C@]12CC(=CO)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 2356318298 DKCLFTBKKHWBQS-HIQFCVFCSA-N 318.457 4.011 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 14505824 TWQIAJPCUCIDQX-AZBIJLPYSA-N 316.441 4.385 30 1 DIEF endogenous,in-man COc1cc(F)ccc1C(=O)/C=C/c1ccnc2ccccc12 40576322 WKEJTDWNYOIYEY-RMKNXTFCSA-N 307.324 4.279 30 1 DIEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(CO)[C@]2(C)CC[C@H]1C 238739261 FHUQFDMHMZDRRT-NMLACTOBSA-N 302.458 4.459 30 1 DIEF C/C(=N/c1ccnc2cc(Cl)ccc12)NCCc1ccncc1 299865185 SPZCIJIPPSUVGS-UHFFFAOYSA-N 324.815 4.165 30 1 DIEF N#CCc1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587644590 GKGQOIXXZJCFRI-UHFFFAOYSA-N 311.728 4.463 30 1 DIEF CCCCCCCCCCCCC#Cc1cnc(O)nc1N 653747386 CCWGCLVRYKGWCY-UHFFFAOYSA-N 303.450 4.427 30 1 DIEF CCc1cc(C=O)c([C@@]2(C)CCCC(C)(C)[C@H]2C=O)cc1O 2356491637 NVNFXDJNNBHVGI-IEBWSBKVSA-N 302.414 4.050 30 1 DIEF C=C[C@@](C)(O)CC=C[C@@](C)(O)CCC=C(C)CCC=C(C)CO 2356818654 DUZIISMRFRISNA-UXHICEINSA-N 322.489 4.066 30 1 DIEF N#Cc1ccc(C2=NO[C@@H]3CCCCC[C@@H]23)c(C(F)(F)F)c1 95574903 BCVYSUNPFXKMQP-TZMCWYRMSA-N 308.303 4.260 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2ccc(F)cc12 587917742 PKVYCIFFOXLEIJ-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=C(CCC=C(C)CO)[C@@H](O)CCC(C)=CCCC(C)=CCO 2356451835 SLESHBGGKCSEJE-FQEVSTJZSA-N 322.489 4.068 30 1 DIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C1COC(=O)C1 2356463129 PNIXSRYDZHWMFH-XLSPSMHOSA-N 318.457 4.019 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(C=C[C@]3(C)C2=CCCC3(C)C)C1=O 2356668234 ILUSAGMQCJWVIM-HXUWFJFHSA-N 312.409 4.225 30 1 DIEF C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C 2356763847 VBJNSFFFEBGPIC-DDKLBDGZSA-N 318.501 4.165 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@H]1CCOC1=O 34658389 UVPWMWNBXKSSAA-HROONELDSA-N 320.473 4.101 30 1 DIEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@H]1O 38820187 SLUDROBUTDEEIP-BWJBCYFCSA-N 316.441 4.392 30 1 DIEF Cc1ccc2nc(C)cc(N/N=C/c3ccccc3[N+](=O)[O-])c2c1 45202843 FIRYKBKUQKMGGH-YBFXNURJSA-N 320.352 4.206 30 1 DIEF CCCCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1 66259034 DEXGFPWDAXJBTA-WONIAPNHSA-N 306.402 4.403 30 1 DIEF in-vitro CCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC 103198899 XUXFHJZLJIBRBF-ZCXUNETKSA-N 324.490 4.004 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 238771455 PLKOJNUQWAKPNC-LOBZHTCKSA-N 318.457 4.177 30 1 DIEF c1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN23)[C@@H]45)cc1 1911572609 ZVKIOBUJINFHDP-YMGGINAHSA-N 323.484 4.075 30 1 DIEF CC1(C)O[C@H]1CC[C@@]1(C)CC[C@@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@H]21 2356379241 MCWVOWAWZDPFLF-KNEKMNIZSA-N 322.489 4.069 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CCC[C@](C)(O)[C@H]2O1 2356684114 JRIWYQNERQUJOM-NADOGSGZSA-N 304.474 4.490 30 1 DIEF CC(=O)c1cc(OCc2cccc(C)c2)ccc1OCCCC#N 28223371 DYSBRAZDKSADNE-UHFFFAOYSA-N 323.392 4.459 30 1 DIEF C=C1C(=O)O[C@H]2C[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 136344480 VCLOBFBJUDXQFF-ZPPTYIRSSA-N 318.457 4.472 30 1 DIEF N#Cc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1 587084875 IBCYFSZWIHLKBK-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C 2356570597 PBWQDXFSQWUXPJ-WSCSESDJSA-N 314.469 4.388 30 1 DIEF CC(C)c1ccc2c(c1)C(=O)C1=C3[C@](C)(CCC[C@]32C)C(=O)O1 14618992 UKOKENMLXFNPEJ-PMACEKPBSA-N 310.393 4.265 30 1 DIEF biogenic Cc1ccc(/C(S)=N/C[C@@]2(C)C[C@@H](O)CC(C)(C)C2)cc1 27088625 VLXQPWTZNNQBPA-YJBOKZPZSA-N 305.487 4.249 30 1 DIEF C=CCCSC[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 100666279 QKGNLXOBZKUVAA-RKUQIFMASA-N 324.486 4.291 30 1 DIEF CN1CCC/C1=N\C(=O)Nc1c(Cl)cc(Cl)cc1Cl 169321620 ZAUXOSZXJWUWAS-MHWRWJLKSA-N 320.607 4.303 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2c1 586887404 UCAFCBQNGWRLED-LIRRHRJNSA-N 319.795 4.459 30 1 DIEF C#C[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587207915 ONOYJNBXNADHRJ-ZDUSSCGKSA-N 309.368 4.184 30 1 DIEF CC#Cc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587953155 GIBKTSQLJXCXSD-UHFFFAOYSA-N 321.218 4.122 30 1 DIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C#N)(c2ccccc2C)N1 962940404 AOZXHUGAOQPSGN-QVKFZJNVSA-N 315.420 4.168 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@H]2C1 2356582139 CCMQQNVLGMWUBD-RDNJYJPESA-N 304.474 4.083 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CC(C)=CCC[C@@](C)(O)[C@H]2O1 2356684113 JRIWYQNERQUJOM-BOQPXBONSA-N 304.474 4.490 30 1 DIEF C=C[C@@H](c1ccccc1)[C@@H]1C(=O)CC2(CCCCCC2)OC1=O 169714994 XLWZRXCOFKLDGN-FUHWJXTLSA-N 312.409 4.181 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 238738577 GVGJRXSJJHLPGZ-RRZIAXBRSA-N 318.457 4.011 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@@H]2[C@@H]1CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 238750076 VINLDSTZNWURGA-PANQXIRQSA-N 302.458 4.149 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CCC 253648158 WLPKKZJTHXKYMC-LRSLUSHPSA-N 322.448 4.113 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc4c(s3)CCCC4)coc2c1 587278852 ABPDGFLLXDJZAC-UHFFFAOYSA-N 307.374 4.476 30 1 DIEF C=C(CCC#N)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587732669 MCTNKBXRFOOLIB-BONVTDFDSA-N 323.209 4.023 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)c(F)cc(Cl)c1N 587915601 UXVQOPURHFBOKE-UHFFFAOYSA-N 324.182 4.432 30 1 DIEF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)[C@H](C)CC[C@@H]3O[C@@]31C2=O 2356499961 LWQRADWYAZHRDL-KVYJEULVSA-N 318.413 4.072 30 1 DIEF N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1[C@H]2O 45254291 OXFOFNYOKZJKMZ-NRFANRHFSA-N 310.356 4.186 30 1 DIEF Cc1c/c(=N/N=C\c2ccc(Cl)cc2)c2ccc(F)cc2[nH]1 64469056 IYQXPAVBBYCXSC-JMIUGGIZSA-N 313.763 4.204 30 1 DIEF CC(C)(C)C/C(O)=N/c1ccc2nc(-c3cccs3)nn2c1 82082603 UGFATAWEYOTMSJ-UHFFFAOYSA-N 314.414 4.482 30 1 DIEF CCCCCCCCCCCC[C@H](OC(C)=O)S(C)(=O)=O 169322322 HREMCYDTXMGAAY-MRXNPFEDSA-N 320.495 4.231 30 1 DIEF N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2cccc([N+](=O)[O-])c12 587645542 CAKZBZOVAAPTGF-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC[C@@H]3O[C@@]132 1857616341 ZYNHOTRIAFYGRK-AJUHELNSSA-N 302.458 4.366 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]21C 2356551383 CYVDNLSWCPUNBX-LYYGHALDSA-N 304.474 4.249 30 1 DIEF C=C(CCC=C(C)C[C@H](O)C=C(C)C)[C@@H](O)CCC(C)=CCO 2356762543 DMYRJIPUYNBFRS-UXHICEINSA-N 322.489 4.066 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2CCC(C)=C[C@H]2OCC(CO)=C2CC1 2356804493 ZDGQBZSGFQFNLK-AABGKKOBSA-N 318.457 4.078 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(CO)CCC[C@]12C 3978570 IERFAZQCIAZODG-USYVTKNRSA-N 306.490 4.475 30 3 DIEF in-vitro CC(C)=CCC[C@]1(C)[C@@H]2C(=O)C=C3[C@H](O)CC[C@H](C)[C@@]3(C)[C@H]21 263590369 VOSKLYKYTPIRBM-OYZDUHAOSA-N 302.458 4.291 30 3 DIEF C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 28572343 DQAZJGGZYKKLBE-WGSCLUFFSA-N 316.441 4.228 30 1 DIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)o2)cc1 28826784 IUCFYBKRHUYLTE-VMPITWQZSA-N 320.186 4.004 30 1 DIEF N#Cc1cccc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12 587047774 MSIYNELGZOOURL-ALCCZGGFSA-N 324.727 4.167 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 587187096 CYHWGISSYXOZHN-QMMMGPOBSA-N 300.724 4.044 30 1 DIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C#N 587902070 IDJRZOIJKAKADD-UHFFFAOYSA-N 311.768 4.019 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@@H](C)[C@@H]13 2356603363 AJAXEPRSYKWNTR-NLPMXTIOSA-N 318.457 4.424 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]2CC1 2356802990 WPRIFZUNNHYSIH-UHZRXMQZSA-N 318.457 4.317 30 1 DIEF Cc1ccccc1/C(S)=N/C[C@@]1(C)C[C@@H](O)CC(C)(C)C1 27081408 SFYGXVFIWZJQCK-KSSFIOAISA-N 305.487 4.249 30 1 DIEF O=C(O)c1cccc(N/N=C\c2ccc(-c3ccccc3)cc2)c1 33392932 DHWZXCBSGHBBHU-STZFKDTASA-N 316.360 4.498 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2ccccc2F)C(C)(C)CC[C@@H]1O 40864887 IUDQMHLEYLGKDK-RJXUIYJWSA-N 314.400 4.462 30 1 DIEF CCCCC#Cc1c(C)[nH]c2cc(OC)c(Cl)cc2c1=O 64540562 LBNNWEKFIQKGOF-UHFFFAOYSA-N 303.789 4.040 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2[C@H](O)C1 96927015 LFURJFUZFIKWSM-FZWBFHRNSA-N 304.474 4.085 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21CCC 253648151 WLPKKZJTHXKYMC-CBPXPLCBSA-N 322.448 4.113 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(CNc3ccccc3Cl)nc2c1 587060707 RXNNIVUMVKNEQG-UHFFFAOYSA-N 317.179 4.353 30 1 DIEF C#Cc1ccc(F)c([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587465068 ADWZZURNNBOLMO-IBGZPJMESA-N 324.351 4.172 30 1 DIEF CCCCCCC/C=C/Cc1nc2nc(O)nc(O)c2cc1C 587560994 JHEPLXHFMFVNPQ-MDZDMXLPSA-N 315.417 4.204 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCCO2 587908974 NUEJLJRGPRPDGN-UHFFFAOYSA-N 312.796 4.464 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(CO)CCC=C(C)CC[C@H]12 2356392352 ZMVCRUREHOFWFQ-MOPGFXCFSA-N 316.441 4.250 30 1 DIEF C=C[C@]1(C)CC[C@H]([C@H](C)C[C@H](O)[C@H](O)C(=C)C)C[C@H]1C(=C)C 2356458208 JGLSAPWNVWXVEV-UHBLESBASA-N 306.490 4.495 30 1 DIEF C=C[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356500189 OXROZAFQARKPRC-AYXFGIOFSA-N 314.469 4.291 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)CC(C)=CCCC(C)=CC[C@@H]12 2356523691 BIDNFRVXQJTBCI-CEXWTWQISA-N 316.441 4.248 30 1 DIEF CC1=C[C@@H]2OCC(CO)=C2CC[C@]2(C)O[C@H]2CCC(C)=CCC1 2356790824 GAXABMNBAMHBPC-UFYCRDLUSA-N 318.457 4.078 30 1 DIEF O=C1c2ccccc2N[C@H](c2ccc(-c3cccc(F)c3)o2)N1O 36380705 HDMORZDGVFJPLF-KRWDZBQOSA-N 324.311 4.041 30 3 DIEF CCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29242128 VFIRXLCSXJPLRU-SOFGYWHQSA-N 324.468 4.393 30 1 DIEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=CCO 2356550878 MJHWZTRFACWHTA-YSTOQKLRSA-N 306.490 4.476 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@@H](C)[C@H]13 2356603364 AJAXEPRSYKWNTR-RISVGRPXSA-N 318.457 4.424 30 1 DIEF C=C[C@@](C)(O)CCC=CCCC=C(C)COC(=O)C(C)=CC 2356759140 LCAYDRNPXBOYQE-LJQANCHMSA-N 306.446 4.496 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 14505818 TWQIAJPCUCIDQX-WNBBLEAESA-N 316.441 4.385 30 1 DIEF endogenous,in-man COc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc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c1ccc(C#C/C=C/c2ccco2)s1 238760256 OPCASUWOGKPNAT-ZZXKWVIFSA-N 314.406 4.495 30 1 DIEF C=C/C(C)=C/[C@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21 238772995 AAJDXWUEZJHCJH-AMZFBUOESA-N 314.425 4.002 30 1 DIEF COc1ccccc1C(=O)/C=C/c1cccnc1C(F)(F)F 473098006 DZEYMJCGERFTKU-CMDGGOBGSA-N 307.271 4.005 30 1 DIEF C#Cc1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1 586879135 DZVBNIAJVBVHAH-UHFFFAOYSA-N 315.145 4.113 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2c(F)c(F)c(Cl)cc2[nH]1 587157509 NRRDUTRIABRVJC-UHFFFAOYSA-N 307.662 4.172 30 1 DIEF COc1ccc2c(NN=CC=Cc3ccccc3)ccnc2c1 1857588351 IBINAAGFTOSQHQ-UHFFFAOYSA-N 303.365 4.355 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=CCOC1=O 2356584188 WFORKFWUKJWGDY-MDYRTPRTSA-N 314.425 4.004 30 1 DIEF CC(C)(C)C/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1 13813128 LQHMWSUIVXBMAY-HEHNFIMWSA-N 315.417 4.036 30 1 DIEF CCCCCCC[C@H](O)CC(=O)/C=C/c1ccc(O)c(OC)c1 59978131 MUMCCIPIMCKNTE-SOGBHIHOSA-N 320.429 4.095 30 1 DIEF C=CCCSC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169343749 QKGNLXOBZKUVAA-CTWBKLSMSA-N 324.486 4.291 30 1 DIEF C=CCc1cccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12 587161777 CXOXOGJSOMCFIU-UHFFFAOYSA-N 323.371 4.002 30 1 DIEF N#C[C@H](c1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501201 BKEWDJZOMAICNZ-UYAOXDASSA-N 317.388 4.207 30 1 DIEF CCCNCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905764 HOISEPGURSSHNS-UHFFFAOYSA-N 313.828 4.248 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C=O)c(Cl)c1 587914562 CLFFOQMMYQSYRL-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF CC#CCCCCCCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587957307 WEKNXLRTSHCCMV-UHFFFAOYSA-N 323.440 4.354 30 1 DIEF C=C1C[C@H]2C=C[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@]34COC)[C@@]1(C)O[C@@H]21 2356354637 NYSWEDLWYPSASD-UINDKGNYSA-N 314.469 4.365 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356440457 CPZIDVPJSUKXFR-HOKWWBNCSA-N 314.469 4.291 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=CC(=O)OC1 2356472672 FFMBCNCKQXNLJE-ZTNFWEORSA-N 314.425 4.004 30 1 DIEF N#Cc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 13684427 XLPVMIMUZDJMFZ-UHFFFAOYSA-N 323.359 4.072 30 1 DIEF C=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 29251352 XEZKLCMKMVVJHI-ILWGZMRPSA-N 323.480 4.417 30 1 DIEF CC1=C(C)C(=O)C([C@H](c2ccccc2)c2cccnc2)=C(C)C1=O 43300431 SGIHYXJMITWKGI-LJQANCHMSA-N 317.388 4.018 30 1 DIEF CCCCCCCCCC[C@H](O)[C@H](O)CCCCCC(=O)O 102183440 AZZCJRLYIUPWQJ-DLBZAZTESA-N 316.482 4.274 30 1 DIEF CCCCCCCC(=O)OCC[C@H]1CC(CC)(CC)C(=O)O1 103288057 SCGIUXIWMFXILQ-HNNXBMFYSA-N 312.450 4.402 30 1 DIEF C=C1/C2=C\C[C@@H](C)CCCC(=C)[C@@H]3CC[C@@](C)([C@H]13)[C@@H](O)[C@@H]2O 135774173 AXCMGKNYSHCRNG-ITACGYSUSA-N 302.458 4.003 30 1 DIEF C=CCn1c(-c2ccccc2)cs/c1=N\C(=O)c1ccccc1 299830013 UPJOAIKVQJHENB-VXPUYCOJSA-N 320.417 4.144 30 1 DIEF N#Cc1ccccc1SCc1nc2cnc3ccccc3c2[nH]1 586964723 KSWSBBODKRFBDB-UHFFFAOYSA-N 316.389 4.275 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C2)[C@@H]1O 2356562237 QPSIIKWZPZNTQE-GENIVUOTSA-N 302.458 4.125 30 1 DIEF CCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O 1622622 AUHAWSBUTWMGGC-UHFFFAOYSA-N 306.402 4.380 30 1 DIEF Cc1[nH]nc2c1[C@H](C1CCCCC1)C1=C(CC(C)(C)CC1=O)N2 95873085 HBFXAWRCAPWICJ-INIZCTEOSA-N 313.445 4.451 30 1 DIEF CC1=C(CCc2ccoc2)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC1=O 201062251 FSTZHPYSBDCPKR-QWFCFKBJSA-N 316.441 4.305 30 1 DIEF N#CCC[C@@H]1[C@@H](C#N)[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 263604261 OLOUVKVPMPHARG-QPYBSBGSSA-N 310.011 4.108 30 1 DIEF N#C[C@H](c1cccs1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533549 WYFLEOQUGDLCET-DOTOQJQBSA-N 323.417 4.268 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)c(F)c1 587916266 HQODYQBQUBBOPX-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF COc1ccc2c(=NN=CC=Cc3ccccc3)cc(C)[nH]c2c1 1857591102 MPWVBYKIQPIQPR-UHFFFAOYSA-N 317.392 4.085 30 1 DIEF CC1=CC(=O)C[C@H](C)C[C@@H]2OC(=O)C(C)=C3CC[C@](C)(CC1)[C@@H]32 2356306977 LVOOBOPNPZHQFG-RMXWXBJUSA-N 316.441 4.370 30 1 DIEF CC1=C[C@@H]2OC[C@]3(C)O[C@]23CCC(C)=CCC[C@@]2(C)O[C@@H]2CC1 2356330520 SINIBGHULULTLM-UJMXGEILSA-N 318.457 4.317 30 1 DIEF C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356342992 JKPDEYAOCSQBSZ-RDIJVOARSA-N 310.437 4.091 30 1 DIEF C=CC(C)=C[C@@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]21 2356434660 AAJDXWUEZJHCJH-XLSPSMHOSA-N 314.425 4.002 30 1 DIEF O=[N+]([O-])c1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1 3151903 AKNAIOVDFARSJA-LICLKQGHSA-N 309.350 4.469 30 1 DIEF CCN(CC)CCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 27077782 NYUPRJDVOPHFQQ-SFTDATJTSA-N 318.464 4.450 30 1 DIEF C=C1CC/C=C(\C)C[C@H]2O[C@@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O 40393251 GBQBSZHGWQDJFQ-DOKOQSFGSA-N 316.441 4.021 30 1 DIEF N#Cc1csc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587531595 LYOPFDZCBHFPGW-INIZCTEOSA-N 309.390 4.205 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(F)F)n1 587912535 JXSWBDWHJFYJIB-UHFFFAOYSA-N 307.727 4.255 30 1 DIEF CC(C)CCCCCCCCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356681161 IVJNBOONAUPJCT-HNNXBMFYSA-N 323.477 4.395 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C3=CC=CC(C)(C)O[C@@H]3O[C@@H](O)[C@@H]12 2356754403 AZNWMLNRLJCFPZ-LULLPPNCSA-N 316.441 4.261 30 1 DIEF CCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 59316760 PBTJWDSMUBVOKC-ZRDIBKRKSA-N 306.402 4.318 30 1 DIEF C#CCN(CC#C)C12C[C@@H]3CC(C)(C[C@@H](C1)c1ccccc13)C2 102923530 UKRIRFLGZJIJGF-HTAFUYNTSA-N 303.449 4.159 30 1 DIEF C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12 238745130 NWGHZCXTUAEYJD-NYFVAPNWSA-N 316.441 4.248 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c2ccccc12 587909985 GMADVGHFDSUGHR-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF COc1ccc(Cl)cc1C#CCc1c(F)cccc1OC 587914626 AEFCKBGCPYIEHL-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF COc1ccc(Cl)cc1C#Cc1sc(C)c(C)c1C(=O)O 587919325 ZONFCPGSWMLWCB-UHFFFAOYSA-N 320.797 4.125 30 1 DIEF Clc1cccc(-c2csc(N/N=C/c3cccnc3)n2)c1 1857760355 MCIPAYRLPLBIDL-GIJQJNRQSA-N 314.801 4.305 30 1 DIEF C#CC=CCCCCc1ccc(C#CCCCC(=O)O)s1 2356464487 LQOLMYRUNMHZMV-UHFFFAOYSA-N 300.423 4.257 30 1 DIEF CCCCCCC[C@@H](C)CCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356529485 IIUKADSRGRMDQJ-CABCVRRESA-N 323.477 4.395 30 1 DIEF C=C1CCC=C(C)C[C@H](O)C(C(C)C)=C[C@@H]2[C@@H]1CC[C@]2(C)O 2356562627 YMOPJGVZPYEQEV-LMCOJAPRSA-N 304.474 4.393 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)CCO 26978057 DDVAZDCKVCUKBI-BNYLVOSESA-N 306.490 4.476 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 70454557 MJHWZTRFACWHTA-MKILETCBSA-N 306.490 4.476 30 1 DIEF biogenic,in-vitro C=C[C@]1(C)C[C@@H]2CC=C3[C@H](C[C@H]4O[C@H]4C3(C)C)[C@@]2(C)C[C@H]1O 238762320 MLJNWOAXCOQXTQ-OBGOAFBDSA-N 302.458 4.100 30 1 DIEF CC1=C(CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@H]2CC1=O 14619741 MOSHRBDKOZMXHA-XLIONFOSSA-N 316.441 4.372 30 1 DIEF biogenic CCCCCCCCCCCC[S@@](=O)CC[S@@](=O)CC 71296066 YKASBPGSOXRIOV-UXHICEINSA-N 322.580 4.425 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)CO)[C@@H]2CC1 95914075 OJSKJQFODPKTBT-UXXOSCIKSA-N 304.474 4.085 30 1 DIEF biogenic,in-vitro C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)C[C@H](O)C[C@]3(C)[C@H]2CC1 2356544959 KLZNBERWPKTMAP-ZHAUUAPESA-N 318.457 4.177 30 1 DIEF C=C[C@@](C)(O)CCC=C(C)CC[C@H](O)C(=C)CCC=C(C)CO 2356817434 DKWNFKQYMSZAIK-VQTJNVASSA-N 322.489 4.066 30 1 DIEF S/C(Cc1ccccc1)=N\N=C\c1cnc2ccccc2c1 13589613 JBZHGBGUPKQCBU-DEDYPNTBSA-N 305.406 4.140 30 1 DIEF C=C1[C@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)C 100777867 MZPCWAQWDXGSCO-OOXXHGFVSA-N 316.441 4.248 30 1 DIEF endogenous,in-man C=C(C)[C@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@H]1OC(=O)/C(C)=C\C 238784224 ZKFDRXXLYBOAKO-LKCFUTJXSA-N 316.441 4.392 30 1 DIEF CCCCCCCCC[C@@H](O)C#CC#C[C@@H](O)C1CCCCC1 473133418 ZWZNDWJCSGYVQQ-NHCUHLMSSA-N 318.501 4.436 30 1 DIEF C=CC[C@]1(C2CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587815678 ONWWPEBDDITXOA-QLJPJBMISA-N 324.237 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C)no2)cc1 587906700 OSTGUNHVFQVVBV-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@H]3CC[C@]12C 2356796481 NGSFZYRBMZMBTR-QKKHWQHCSA-N 312.453 4.500 30 1 DIEF C/C=C(/C)C(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C 14708878 DTEDIGLLXLATOQ-ULKXJULOSA-N 316.441 4.082 30 1 DIEF CCCC[N+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C 34007702 SFSGLKAQIFEAQF-PBVYKCSPSA-O 303.470 4.041 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 38781250 DJXDNTHKXUFZMG-KYMCYIMRSA-N 302.458 4.125 30 1 DIEF Cc1c/c(=N/N=C\C=C/c2ccccc2)c2cc(F)ccc2[nH]1 64286887 SCOQAYJTCARAOR-SDQKOXRMSA-N 305.356 4.215 30 1 DIEF CCCCCCC[C@@H](O)[C@@H](O)CCCCCCCCC(=O)O 102183480 YJVZPARIUKDPFS-SJORKVTESA-N 316.482 4.274 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H](/C(C)=C/C=C/C(C)(C)O)C[C@@H]12 238759483 RMRMYKUAKMJIOW-ZFOQOBHOSA-N 304.474 4.393 30 1 DIEF C=C(CC)CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874935 KOVGPUCFRNWTKX-UHFFFAOYSA-N 310.224 4.012 30 1 DIEF C=C/C(C)=C\C[C@H]1C(=C)CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C 1772575287 QKSJAAYFFAZIIF-JCCMNFRVSA-N 304.474 4.251 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C[C@H](O)[C@@](C)(CC[C@@H]1O)OC2(C)C 2356477433 WDMCIXSCWDTWHO-CGBFIWBNSA-N 322.489 4.139 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H](O)[C@]32CO2)C1 2356642345 DNWOEBSKFPAKBW-BQTQRSMXSA-N 304.474 4.325 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2C(=CC=CC(C)C)C(=O)OC[C@@H]12 2356659960 ZSANGTDQAZWEAX-TXJVSEOTSA-N 316.441 4.202 30 1 DIEF CC(=O)N(O)[C@H](C)c1ccc(SCc2ccccc2)cc1 29569407 WARMFKFSFBIBIH-CYBMUJFWSA-N 301.411 4.278 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)C[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 36385274 CLGDBTZPPRVUII-NIMBFUQJSA-N 306.490 4.473 30 1 DIEF CC1(C)CCC[C@]2(C)c3coc(C4=CC(=O)C=CC4=O)c3CC[C@@H]12 49872429 QABUNEZGPMXQSA-GHTZIAJQSA-N 324.420 4.401 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)C2=O 238769976 VXHXPUWLVSAWNZ-SGAUTPTISA-N 302.458 4.435 30 1 DIEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2cc([N+](=O)[O-])ccc12 587647137 RPMQNZVKCOFVGT-UHFFFAOYSA-N 303.277 4.361 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CC(C)=O 587916553 MKJNKBQEYOEIPN-UHFFFAOYSA-N 316.759 4.019 30 1 DIEF O=C1/C(=C/c2cccc(OC(F)(F)F)c2)Cc2ccc(O)cc21 1772643399 SOBWUHUHSFKNON-WUXMJOGZSA-N 320.266 4.113 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC=C(C)C(=O)O 2356505607 JXHQWTYFUSHCGX-LVFSCSRESA-N 320.429 4.271 30 1 DIEF CC(C)C[C@@H](C(=O)NCC#N)c1ccc(-c2ccccc2)cc1 13525553 ACUIHGJHWPHNRR-LJQANCHMSA-N 306.409 4.123 30 1 DIEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C\CO 238765915 VWLUMJKLKPQBCX-RMCLFXIJSA-N 306.490 4.475 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\CO)CO 238781106 WJPNUXZXCGQJQX-SYBIEJSRSA-N 306.490 4.476 30 1 DIEF CC[C@H](S)[C@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530663 DBPMGQVDXXLQFH-LQAWEQHXSA-N 304.455 4.244 30 1 DIEF COc1ccc(Cl)cc1C#Cc1coc(-c2ccccc2)n1 587910482 DGNUVXGRLWKPPX-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF C[C@]1(C(=O)O)CC[C@@]2(C)[C@@H]3CCC(=O)C(=CO)[C@]3(C)CC[C@@H]2C1 2356535459 AJXRWZCVCLQXAV-WCCTWHCSSA-N 320.429 4.105 30 1 DIEF CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12 2356664383 SEVCXVHBUBTDHK-IBMXSDLOSA-N 302.458 4.435 30 1 DIEF CC(N[C@@H]1CCC[C@@H]1Cc1ccco1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356740527 OUDJFFXQVMRUTG-PSFFPDNBSA-N 313.441 4.099 30 1 DIEF CC(C)C1=C(O)C(=O)[C@]2(CC1=O)CC1=C(C2)C(C)(C)CCC1 2356857969 SOLHSYSVAWXTRM-LJQANCHMSA-N 302.414 4.283 30 1 DIEF Oc1ccc(CC2CCN(CCC#Cc3ccccc3)CC2)cc1 13805786 RIJGXYIRUNBEJG-UHFFFAOYSA-N 319.448 4.089 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(OC)ccc2cccnc12 587911542 KUEHHHGOZPCJQM-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF C=CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1 13509984 ZMLVULZDLAMOCO-XYOKQWHBSA-N 324.376 4.165 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 14486171 WQBNGXOJBVBQKP-DBRQCVRVSA-N 316.441 4.219 30 1 DIEF endogenous,in-man N#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1 43202171 ROEXQHIMEUXNCA-UHFFFAOYSA-N 311.291 4.159 30 1 DIEF CC(C)C1=CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1=O 1911584520 ALNCCRQWKSHBLG-LNKGRISISA-N 316.441 4.385 30 1 DIEF C=C1C2=CC[C@H](C)CCCC(C)=C3CC[C@](C)([C@@H]13)[C@@H](O)[C@H]2O 2356597775 ULVWQZZGISYHTA-WNPKGHGMSA-N 302.458 4.147 30 1 DIEF CCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 1649927 GNPQWPVJZHHCFA-UHFFFAOYSA-N 304.386 4.497 30 1 DIEF biogenic C=C[C@@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 13401185 VAQFTHFEFSWPGQ-FAJAVTLNSA-N 306.490 4.475 30 1 DIEF in-man CC1=C(O)[C@](C)(Cc2ccc(Cl)cc2Cl)SC1=O 13678500 FYFZMSCNRSAWOX-ZDUSSCGKSA-N 303.210 4.400 30 1 DIEF N#Cc1c(-c2ccco2)n[nH]c1Nc1ccc(C(F)(F)F)cc1 13781044 PUMMCPNSMXECDU-UHFFFAOYSA-N 318.258 4.304 30 1 DIEF C/C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@@]2(C)[C@@H]2CC(=O)C(C)=C2CC1(C)C 14442584 JOAKFDAYXRESNE-FZLQBBSESA-N 316.441 4.226 30 1 DIEF C=C[C@]1(C)C=C2C[C@H](O)[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 85861332 GIOMTRWNZBANJP-LOBZHTCKSA-N 318.457 4.177 30 1 DIEF N#Cc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1 95580505 WELBHFQHGYVGJA-UHFFFAOYSA-N 310.360 4.351 30 1 DIEF N#Cc1ccc(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500269 ATHHUZWYHPWPQN-IBGZPJMESA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)nc1 587914376 CNDOQBXENJEOPS-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF CC(=C1C(=O)C[C@H]2[C@H]1C2(C)C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 2356732124 YMYZFEUFVGKZEM-QRKDATQKSA-N 301.474 4.406 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C)[C@]2(C=O)CCc1ccoc1 2356782736 KEDXVKFUBLMMFP-HKUYMTLNSA-N 316.441 4.161 30 1 DIEF CC(NN(c1ccccc1)c1ccccc1)=C1C=CC(=O)C=C1 13123151 IHFYQVKMMIOGFX-UHFFFAOYSA-N 302.377 4.298 30 3 DIEF O=C1c2ccccc2N[C@@H](c2ccc(-c3cccc(F)c3)o2)N1O 36388614 HDMORZDGVFJPLF-QGZVFWFLSA-N 324.311 4.041 30 3 DIEF CC[C@H](C)C#COc1c(C(C)C)c(=O)[nH]c2ccc(F)cc12 3648731 BGECEVIRYCFEHC-LBPRGKRZSA-N 301.361 4.176 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@H]1C3 100060615 GQFVICMVZLJUEP-QFDSZWTGSA-N 318.457 4.155 30 1 DIEF C/C1=C\C=C(\C(C)C)C(=O)[C@@H](O)[C@H](C)CCC(=O)[C@H](C)CCC1 169293074 OOFMLGJXGLLNQD-UDESVVJCSA-N 320.473 4.251 30 1 DIEF Cc1c(-c2ccc(O)cc2)ccc(O)c1C#Cc1ccc(O)cc1 238739241 UFLCESVICDSHSN-UHFFFAOYSA-N 316.356 4.179 30 1 DIEF C[C@H](O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255220055 IQPNZLYVKOVQGH-BBWGCFIQSA-N 314.469 4.291 30 1 DIEF CC(=O)C1=CC[C@H]2C3=CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 255259644 POOPYLCCJAVEPI-FYWOQVLRSA-N 312.453 4.211 30 1 DIEF C=CCc1cccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587092513 QMGWZUAMXSHCJA-UHFFFAOYSA-N 321.302 4.441 30 1 DIEF C=C(C)COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587400737 OAJLQRZWXUYVIC-LJQANCHMSA-N 323.392 4.239 30 1 DIEF C#CCOc1ccc(-c2nc3c(ccc4nc(C)ccc43)[nH]2)cc1 587564348 QKKKKPMBKKPYDK-UHFFFAOYSA-N 313.360 4.099 30 1 DIEF COCc1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916694 SMDLMABBBDVTES-UHFFFAOYSA-N 304.748 4.034 30 1 DIEF O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccccc1O 1772597425 LAEKJVOEIFINGB-MDZDMXLPSA-N 308.255 4.187 30 1 DIEF CCCCCCCCC[C@@H]1C[C@@H](O)[C@@H](Cc2ccccc2)N1 2356495616 XLKWRWSHETWXQX-VAMGGRTRSA-N 303.490 4.461 30 1 DIEF C=C(C=CC=C(C)C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12 2356549073 QEQBWVGEGRAMEW-CFSBILQPSA-N 302.458 4.410 30 1 DIEF O=C1C(O)=Cc2cc(O)c(O)c3ccc(-c4ccccc4)c1c23 14817892 MNVKGBWDYZFRBA-UHFFFAOYSA-N 304.301 4.013 30 1 DIEF biogenic O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N/c1ccc(O)cc1 18068777 CQZIYQPQIZEOJV-MQMKENTISA-N 307.349 4.053 30 1 DIEF C=C[C@](C)(O)CC[C@@]1(C)C2=CCCC(C)(C)C2=C[C@H](O)[C@H]1C 59588485 CYPPFALFRDZTNG-PEFDPPPMSA-N 304.474 4.393 30 1 DIEF biogenic,in-vitro C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H](C[C@H](F)[C@]3(C)O)[C@@H]12 253665812 FSVMFSKDHAYALI-UFHZLCAHSA-N 320.448 4.073 30 1 DIEF Cc1ccc(C(=O)/C=C\c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587965709 CYGLOQAQUAUYKM-SREVYHEPSA-N 321.767 4.293 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)C1 2356479037 AWROTXOXYCTXGN-PCMNTEJDSA-N 306.490 4.307 30 1 DIEF C[C@@H]1CNc2c(C=NCc3ccccc3)c3ccccc3n2C1 2356824542 GVUDJCRWPNRBER-OAHLLOKOSA-N 303.409 4.322 30 1 DIEF C=C(C)[C@H]1O[C@@H]1c1c(OCC=C(C)C)ccc2ccc(=O)oc12 15251234 JPRAVYZSPBYWTM-IEBWSBKVSA-N 312.365 4.154 30 1 DIEF biogenic C[C@]1(c2ccc(F)cc2)OC(/C=C/c2ccc(C#N)cc2)=CC1=O 34463743 ALCIVYJAORGJNU-HSSRVXSRSA-N 319.335 4.109 30 1 DIEF COc1ccc2c(c1)CCC(/C=N/c1ccc3c(c1)OCO3)=C2O 101841586 PTVSZBCJGCHNAJ-KEBDBYFISA-N 323.348 4.042 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1C3 142394074 UJHUZJXXNIWPNC-BONJLBFOSA-N 318.457 4.011 30 1 DIEF C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 299804612 JKPDEYAOCSQBSZ-QEUPLWARSA-N 310.437 4.091 30 1 DIEF in-vivo C[C@@H](N)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356396964 BQUZWOTWZGCUID-GWXLLEQUSA-N 313.485 4.258 30 1 DIEF C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C 2356570596 PBWQDXFSQWUXPJ-PCOAQJBOSA-N 314.469 4.388 30 1 DIEF CC1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@]2(C)O[C@H]2CC1 2356795451 MAWQFSWVIFCDGW-FYQPLNBISA-N 322.489 4.139 30 1 DIEF C[C@H]1CNc2c(C=NCc3ccccc3)c3ccccc3n2C1 2356824541 GVUDJCRWPNRBER-HNNXBMFYSA-N 303.409 4.322 30 1 DIEF CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@H](CN(C)C)C2=O)cc1 73333957 BCFSUZHWHWZODF-ZDMGXWAFSA-N 313.485 4.456 30 1 DIEF O=C(/C=C/C(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1 95586503 TXFPSQRSSRIXBC-CMDGGOBGSA-N 320.175 4.371 30 1 DIEF CCCCCCCCCC(=O)CC(=O)Nc1ccnc(OC)c1 299854540 ABBSFQLPCMZXCR-UHFFFAOYSA-N 320.433 4.129 30 1 DIEF N#Cc1cccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c12 587174287 GEOLHQRPDWSEEA-UHFFFAOYSA-N 310.719 4.375 30 1 DIEF CC(C)(C)c1cccc2nc(COc3ccc(C#N)cc3)[nH]c12 587189331 BHUMBIUZRGFMQQ-UHFFFAOYSA-N 305.381 4.311 30 1 DIEF C#Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527889 XPGMVDXXDLVQCB-HXUWFJFHSA-N 302.373 4.253 30 1 DIEF C=C(CCC#N)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587731156 HOGGMXVTWNJLSC-BONVTDFDSA-N 323.209 4.023 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1C#N 587899482 BKMNOSSNZDIYBE-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF COc1cc2cccc(C#Cc3cc(Cl)ccc3OC)c2cn1 587911001 DKIYCICFHRPIIG-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/C)[C@H]2C 100229861 ISTBXSFGFOYLTM-KEYXCRROSA-N 316.441 4.392 30 1 DIEF biogenic,in-vitro CCCCCCCCCC(=O)CC(=O)c1ccc(O)cc1O 102949457 ZYOCOAHYGMHHQS-UHFFFAOYSA-N 306.402 4.380 30 1 DIEF COc1cc(CCC(=O)/C=C(O)/C=C\c2ccccc2)ccc1O 238764582 VDJKFYMBUNXNKW-LSDXFUKBSA-N 324.376 4.058 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc2c1 587160487 CPEFYKHATIPMOO-QWHCGFSZSA-N 311.747 4.498 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C1=CC(=O)OC1 2356537095 YIFIMTKQFWTJEA-TVKQPGBESA-N 318.457 4.019 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C[C@H]([C@]3(C)CO3)[C@@H](CC(C)=CCC1)O2 2356680314 CUMXILZMQFRPNI-MDMHHNQBSA-N 320.473 4.157 30 1 DIEF CC(C)CCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O 14588260 OFGKKCPMCHJJMZ-VLGSPTGOSA-N 323.477 4.397 30 1 DIEF C=C[C@@]1(C)CC[C@H]([C@H](C)C[C@H](O)[C@@H](O)C(=C)C)C[C@@H]1C(=C)C 238777197 JGLSAPWNVWXVEV-XUFBONQXSA-N 306.490 4.495 30 1 DIEF CC(C)(C)OC(=O)Nc1c(CCCC=O)[nH]c2cc(F)ccc12 587634720 CMMSWXVZOZFDCZ-UHFFFAOYSA-N 320.364 4.176 30 1 DIEF O/N=C(\Cc1ccc(F)cc1)c1nc2cc(Cl)ccc2o1 1857642913 HYGZWFMRQNAMCA-CPNJWEJPSA-N 304.708 4.041 30 1 DIEF CC(C)C1=CC(=O)[C@]2(C)CC[C@H](C)[C@]3(C=C[C@](C)(O)CC3)[C@H]12 2356483930 DHFSZFPDRAAZAV-YAVHWGEVSA-N 302.458 4.291 30 1 DIEF CC1=CC[C@H](O)C(C)=CC=C(C(C)(C)O)CC[C@]2(C)O[C@@H]2CC1 2356791628 IUFPNSYGBDOCEQ-NSHGMRRFSA-N 320.473 4.059 30 1 DIEF O=C(O)c1ccccc1/C=N/Oc1cc(Cl)cc(Cl)c1 13611085 DRKOOXUSRDXVHO-CAOOACKPSA-N 310.136 4.105 30 1 DIEF C=C(C)[C@H]1C/C=C(/C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 14445663 MAFNJZZUTPINDH-HDLBNWJVSA-N 318.457 4.472 30 1 DIEF CC1=CC(=O)[C@]2(C)CC[C@]3(C)[C@@H](O)C=C(C(C)C)[C@@H]3[C@H]2CC1 139434920 MIIMOZSUCXJQND-HKUYMTLNSA-N 302.458 4.291 30 1 DIEF CC(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]2C1 253738252 QDADTZANDCLOCA-HNAWSFBYSA-N 312.409 4.259 30 1 DIEF COc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(C(F)(F)F)c1 587098834 XKGRNIFMLIDGAN-UHFFFAOYSA-N 317.270 4.129 30 1 DIEF CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916595 OTWOJTNQGUPNAW-UHFFFAOYSA-N 316.759 4.480 30 1 DIEF CCOc1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916827 WCLSDSQBJIMZPM-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1O 1857589444 PQHHHZGJZDSJDP-CIAFOILYSA-N 318.376 4.275 30 1 DIEF C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=Cc1ccoc1 2356686123 SYQKBFKTJJPSSR-KVIJGQROSA-N 316.441 4.033 30 1 DIEF CCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 44182252 OBKKTVOXFZZYPW-IBGZPJMESA-N 314.534 4.483 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C(=O)OC[C@H]1O 85875884 WCYYIFXENZTEHA-OXUFNSAQSA-N 318.457 4.019 30 1 DIEF CCCCOc1cc(O)c2c(c1)OC(C)(C)CC2=NCCC 2356320339 YPCPMORAJMUDNG-UHFFFAOYSA-N 305.418 4.331 30 1 DIEF CC(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]2C1 49771988 QDADTZANDCLOCA-JMVFIXPQSA-N 312.409 4.259 30 1 DIEF O=C1/C(=C/c2ccc(C(F)(F)F)cc2)COc2cc(O)ccc21 96917535 LPJLDUOLDKLYGN-YRNVUSSQSA-N 320.266 4.070 30 1 DIEF CCCC[N@+]1(C)CCCC[C@@H]1C(=O)Nc1c(C)cccc1C 261513219 SFSGLKAQIFEAQF-DYESRHJHSA-O 303.470 4.041 30 1 DIEF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(C#N)cc2[nH]1 587069033 HJTIMRNAVKMTCC-LLVKDONJSA-N 323.783 4.464 30 1 DIEF N#Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2O)cc1 1857579711 AQPYKHJPHUWCND-UHFFFAOYSA-N 314.344 4.183 30 1 DIEF C=C1CCC[C@]2(C)CC=C3[C@](C)(CC[C@@]3(O)C(C)C)C[C@@]12O 2356817173 DIKLHVIOSUFYII-UAFMIMERSA-N 304.474 4.371 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@H]1CC[C@@]13C=C(C(=O)O)[C@@H](CC[C@@H]12)C3 2356840146 MNWRXDQYFZSZMN-SMYFUOBYSA-N 316.441 4.219 30 1 DIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(C)c1)CC2 27550216 RJLNNVFUMKFDNB-MHWRWJLKSA-N 308.377 4.225 30 1 DIEF CCCCCCCCc1cc(OC)c(C[C@@H](C)N)cc1OC 36238001 YJEXIKLCPDHVQC-OAHLLOKOSA-N 307.478 4.497 30 1 DIEF C#CC1(NCc2coc(-c3cccc(OCC)c3)n2)CCCCC1 72186064 BROKTQMGTVBJFH-UHFFFAOYSA-N 324.424 4.166 30 1 DIEF CC(C)(c1ccc(Cl)cc1)[C@@H]1NCCc2ccc(C#N)cc21 114978456 HGNPJHACRSKTOX-GOSISDBHSA-N 310.828 4.376 30 1 DIEF C=CCn1c(C)cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c1C 587647031 DARJPMOFXLOAJF-UHFFFAOYSA-N 320.352 4.219 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1ncc[nH]1 587902982 TYDSHYVJUBGVLM-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnccc1C(F)(F)F 587913964 QQSNEJJDCYGLLY-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF C=C(C)[C@@H]1C[C@H]2C(=C)[C@@H](C=C(Br)C2(C)C)OCO1 2356621459 BQERDPIYHVBRCF-RWMBFGLXSA-N 313.235 4.185 30 1 DIEF CC1=CCCC(CO)=CC=C(C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 2356793645 KRBNSPIKWSSQKL-UYAOXDASSA-N 320.473 4.060 30 1 DIEF Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1 27391 PEBWTLIJBCZFOA-UHFFFAOYSA-N 310.360 4.243 30 1 DIEF C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1 5765828 PXSLLXAAZWPICX-YMBUTIGBSA-N 302.458 4.291 30 1 DIEF CC1(C)C[C@H](SCCS)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3 103218525 JXVBVQRDVDIWFE-AUOOEQCUSA-N 314.560 4.395 30 1 DIEF N#C[C@@H](NCc1ccco1)c1ccccc1OCc1ccccc1 103262902 HZMIHSDCFGOWTH-LJQANCHMSA-N 318.376 4.213 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238740274 MLLZBKRIBFTLIZ-VIPLHTEESA-N 318.457 4.019 30 1 DIEF C=C/C(C)=C/C[C@@H]1C(=C)CC[C@@H]2C(CO)(CO)CCC[C@]21C 238741477 DIJDCROCSCAQAD-HIQDSUJMSA-N 304.474 4.252 30 1 DIEF N#Cc1cc2c(cc1C#N)Oc1cc(Br)ccc1O2 299855961 BIOQUTBENWAUFH-UHFFFAOYSA-N 313.110 4.090 30 1 DIEF N#Cc1cc(Cl)c2nc(-c3ccc(Cl)c(Cl)n3)[nH]c2c1 587084189 IYRJBPJJKBZAJW-UHFFFAOYSA-N 323.570 4.457 30 1 DIEF CSc1c(C(=O)c2cccs2)c(N)c2ccccc2c1C#N 1857769397 AROHLKZHECKNMX-UHFFFAOYSA-N 324.430 4.308 30 1 DIEF CC1=C2CCc3cc(OCc4ccccc4)ccc3N2CCC1=O 13580664 WMUVUIHDXNVONA-UHFFFAOYSA-N 319.404 4.265 30 1 DIEF C=CCOc1ccc(/N=c2/onc(C)cc2-c2ccccc2)cc1 17201564 VRCFAQWHDHDOJG-QZQOTICOSA-N 318.376 4.447 30 1 DIEF C=C1CC[C@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)C[C@H](O)C=C(C)C 69481872 IKXIVNZTCBGGLZ-JLPZLSSXSA-N 304.474 4.083 30 1 DIEF biogenic,in-vitro Cc1ccc2ccccc2c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 586884702 XMCOLVUVPZUBPQ-UHFFFAOYSA-N 308.344 4.435 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(COC/C=C\c3ccccc3)nc2c1 587780823 JITODQQENKZLPZ-DAXSKMNVSA-N 323.783 4.318 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncccc1C(F)(F)F 587913802 IQZPRYKNQWMZEL-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF C=C1CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2[C@@]1(C)CCC(C)=CC(=O)O 2356521258 POABTCWBKVBFFT-QGZVKYPTSA-N 318.457 4.487 30 1 DIEF CCCCCCCOc1ccc2cc(C(=O)NO)ccc2c1 36241752 DXZUUTOHWHBJMB-UHFFFAOYSA-N 301.386 4.308 30 1 DIEF COc1ccc2c(N/N=C/c3ccccc3Cl)ccnc2c1 45228568 YNVWMRQRXMPJCS-RGVLZGJSSA-N 311.772 4.343 30 1 DIEF N#CC(C#N)[C@@H](/C=C/c1ccccc1)CC(=O)c1ccccc1 169530802 LVQNELRNZDYNTF-DXRVJIQQSA-N 300.361 4.252 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cn[nH]c2)cc1 587906848 VRRAHARKGAJIHV-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF C=C[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CO 2356530863 LPXBEBAANZZYRB-ADWMHYPASA-N 312.453 4.069 30 1 DIEF CCCCCCCCCCCCCC[C@H](N)CNCC(=O)O 43285354 XAKRXSZNLOFARY-KRWDZBQOSA-N 314.514 4.079 30 1 DIEF CCCCCCC[C@@H](O)CC(=O)/C=C/c1ccc(O)c(OC)c1 59978133 MUMCCIPIMCKNTE-PXUDHTSWSA-N 320.429 4.095 30 1 DIEF NC1=C[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 101369100 SYUHHQRJOBTFBY-DLBZAZTESA-N 317.388 4.001 30 1 DIEF C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CCC(=O)O 299833222 MOJXRQLUJXWLBT-JTDSTZFVSA-N 320.429 4.135 30 1 DIEF CC#CCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817283 BGQFVBMMHJIBEH-BDJLRTHQSA-N 324.237 4.357 30 1 DIEF COCc1cccc(CC#Cc2cc(Cl)ccc2OC)c1 587898330 ITRMVZGWUWZXSE-UHFFFAOYSA-N 300.785 4.089 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)C2CC2)cc1 587905618 BSASQEQKRAATQE-LJQANCHMSA-N 312.796 4.192 30 1 DIEF Cc1ccc(C(=O)/C=C/c2nc3ccc4ncccc4c3[nH]2)cc1 587965866 PWZXTPFPXXEAJJ-ZHACJKMWSA-N 313.360 4.316 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@]23C)C1 2356463877 PTLKPRQMWFHWQX-ZLDOSZBNSA-N 304.474 4.083 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)CC[C@]2(C)O[C@@H]2C(=O)C1 2356495967 NKFLLONQDGMPPI-RNQOJCNYSA-N 320.473 4.203 30 1 DIEF Cc1cccc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 5931277 ZLDVCBHUWLWCTP-UHFFFAOYSA-N 315.380 4.452 30 1 DIEF COc1ccc(/C=C/C(=O)c2coc3cc(F)c(O)cc23)cc1 96921272 ZCJAFSQCYDBQII-QPJJXVBHSA-N 312.296 4.182 30 1 DIEF CC[C@@H](C)CCCCCCCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 101517631 JKGBFPRGTCIICN-JBYPSWIKSA-N 323.477 4.395 30 1 DIEF C=CC[C@]1(C2CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815676 ONWWPEBDDITXOA-MGPLVRAMSA-N 324.237 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1Cl 587901014 UJUADQFEMSRWPJ-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1ccc2c(c1)CCC=C2Cc1nc2cccc(C#N)c2[nH]1 587935278 RSECPSBHUPRLGS-UHFFFAOYSA-N 315.376 4.015 30 1 DIEF CC1=CC(=O)[C@@H]([C@@]2(C)NCCc3ccc(F)c(C)c32)C(C)(C)C1 962086743 AGTZKODAEPSZEP-QUCCMNQESA-N 315.432 4.057 30 1 DIEF O=C(O)CCCC#CC#CC=CCCCCC=CBr 2356481010 ZHZOVOMNPOFNCD-UHFFFAOYSA-N 323.230 4.273 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C 3171782 CLGDBTZPPRVUII-JEIKXUOUSA-N 306.490 4.473 30 3 DIEF in-vitro CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccccc1 27654962 UYZDHOARIGTLJD-XMHGGMMESA-N 303.361 4.228 30 1 DIEF COc1c(C(=O)/C=C/c2ccccc2)cc(OC)c2occc12 29126592 VSLAMGMSLPXUIL-CMDGGOBGSA-N 308.333 4.346 30 1 DIEF CCCCCCCOc1ccc(CC[C@@](N)(CO)C(C)C)cc1 42765250 RLAJSQBDNGNMAD-HXUWFJFHSA-N 321.505 4.314 30 1 DIEF Cc1c/c(=N/N=C\c2cccc(Cl)c2)c2cc(F)ccc2[nH]1 48308722 YITJFYQOUYEQNP-JMIUGGIZSA-N 313.763 4.204 30 1 DIEF COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1 103274871 GYWKGWYEKXGNMM-AWNIVKPZSA-N 303.361 4.382 30 1 DIEF C=CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 253739949 SKEXCOMDSMNEFW-CZUPSRJTSA-N 316.485 4.227 30 1 DIEF C#Cc1cccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 586881611 YMOCLVKGYUHUTL-UHFFFAOYSA-N 302.255 4.110 30 1 DIEF CC(C)CO/N=C1\c2ccccc2-c2nc3ccccc3nc21 1857610726 JOQJGMUUHGFGDK-RELWKKBWSA-N 303.365 4.035 30 1 DIEF CC(=O)C1=C(CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@@H]2C1 13385469 MRQFLDWSKAQYHQ-PXNSSMCTSA-N 316.441 4.372 30 1 DIEF biogenic C=C(CCC=C(C)C)[C@@H]1C[C@@H]2C=C(C(C)C)[C@H]1C(=O)[C@]2(C)O 39175116 WRAJYVCWLBXQEW-WOGUSJMUSA-N 302.458 4.457 30 1 DIEF biogenic,in-vitro CCCCCCCCCCCC[C@H]1N[C@H](C(=O)O)CS1 43393886 QXKDYGRKSBTGMS-GJZGRUSLSA-N 301.496 4.413 30 1 DIEF CCCCCCCCOC(=O)/C=C/c1ccc(OC)c(O)c1 238740211 XXAONXUZSIUZNS-ZRDIBKRKSA-N 306.402 4.318 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO 238745433 MJHWZTRFACWHTA-NYFQIRGHSA-N 306.490 4.476 30 1 DIEF C[C@@]12CC[C@@H]3[C@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253688750 KIUNBUZCKHWNHF-OZQLWLJNSA-N 318.482 4.345 30 1 DIEF CC[C@@]1(C)C[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586889455 LMLUFJJUZLSSFH-XPTSAGLGSA-N 304.191 4.101 30 1 DIEF Cc1cc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2cc1[N+](=O)[O-] 587187957 MSGLSWHFIDWPST-NSHDSACASA-N 306.325 4.074 30 1 DIEF C=C1C(=O)O[C@@H]2[C@@H](O)C(C)=CCCC(C)=CCCC(C)=CC[C@@H]12 2356741732 NWGHZCXTUAEYJD-FHWLQOOXSA-N 316.441 4.248 30 1 DIEF C=CCOC1=CC(=O)/C(=C/Nc2ccc(C)c(Cl)c2)C=C1 103991143 VDKJCYUNDOAKAA-ACCUITESSA-N 301.773 4.170 30 3 DIEF C=CCN1C[C@H](C)N(C(c2ccccc2)c2ccccc2)C[C@H]1C 28761317 VODDPJUIQWNVTH-MOPGFXCFSA-N 320.480 4.357 30 1 DIEF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12 45349775 UMLKYOVSAWJPRN-GHMDYAQKSA-N 315.413 4.087 30 1 DIEF CC(=O)C1=C(O)[C@@]2(C)CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]2C1 49771991 QDADTZANDCLOCA-WQDJSCAQSA-N 312.409 4.259 30 1 DIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO)C1 169652576 WRGZWTZNRDSMIN-KMHDYSICSA-N 304.474 4.085 30 1 DIEF CCN(CC)c1ccc(C[C@@H](C#N)c2nc3ccccc3[nH]2)cc1 299857153 CRAHAVKFRVTWHC-INIZCTEOSA-N 318.424 4.259 30 1 DIEF COc1ccc(Cl)cc1C(=O)c1coc2cc(C#N)ccc12 587278619 UIMCMNQFYNMGMY-UHFFFAOYSA-N 311.724 4.197 30 1 DIEF C[C@@H]1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@@]21C 2356393162 BTSFFSVCCBVQFJ-LKOZNXPOSA-N 304.474 4.373 30 1 DIEF CC[C@H]1CCC=CCC=CCC#CCCc2cc(=O)cc(o2)O1 2356648408 ZFUKGIFETRKVKN-SFHVURJKSA-N 312.409 4.420 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(C1)[C@H](O)C[C@H]1C(C)(C)CCC[C@@]21C 2356704076 GYBICMQBRGXSFO-MWHZBGGUSA-N 302.458 4.435 30 1 DIEF CC(C)=C1CC[C@@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@@]312 2356728259 DSPRCJFPUNBSJW-UXHICEINSA-N 310.393 4.406 30 1 DIEF C=C(C)[C@@]12C=C[C@@](C)(O)CCC=C(C)CC[C@@H](O)[C@@](C)(CC1)O2 2356765637 GKKIRYOQYMPRIT-IYWMVGAKSA-N 320.473 4.059 30 1 DIEF CC1=C2C[C@H]3C[C@@H](CO)[C@@H](C4CCCC4)[C@@]2(CC1=O)C3(C)C 2356774924 FEGGHORGSXOFME-JBZZYGANSA-N 302.458 4.127 30 1 DIEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H]4C(C)(C)C(=O)C[C@]4(C)C[C@@]132 2356806995 AIOQIQOTKKEQMI-KDFCPPATSA-N 300.442 4.189 30 1 DIEF C=CCCCCCCC[C@H](O)[C@H]1C[C@H](O)[C@H](CCCCC)O1 14723893 ZPHRIOPZYRKRRG-CADBVGFASA-N 312.494 4.363 30 1 DIEF C[C@H]1[C@@H]2CC3=C(CC(=O)C=C3)[C@@]1(C)CCN2Cc1ccccc1 26820669 KQCFXKSRTUOXPG-JHVJFLLYSA-N 307.437 4.133 30 1 DIEF CCCCCCCCCCC[C@@H]1N[C@@H](C(=O)O)CCS1 43393767 RCENGLQVRFFIDQ-HUUCEWRRSA-N 301.496 4.413 30 1 DIEF N#Cc1c(/C=C/c2ccc(O)cc2)c2cc(Cl)ccc2oc1=O 71315908 OVBXWRRFTQYXQT-XVNBXDOJSA-N 323.735 4.194 30 1 DIEF C=CCOC[C@]12C[C@]1(CCCC)c1cc(Cl)ccc1NC2=O 101401018 KPGPQYOEQRXLFV-MSOLQXFVSA-N 319.832 4.313 30 1 DIEF C=C(C)[C@H]1CC[C@]2(C)C[C@H]3[C@](C)(CC[C@@H]12)[C@@H](O)CC[C@@]3(C)O 144318878 QLUDHIWOXIXFCY-OSIAAWHGSA-N 306.490 4.307 30 1 DIEF C[C@@]12CCC(=O)C(S)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253688753 KIUNBUZCKHWNHF-XOBRJEKQSA-N 318.482 4.345 30 1 DIEF C#C[C@@H]1CCc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1 587100859 PPXWACGZPNYNKQ-CQSZACIVSA-N 323.395 4.493 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CCO)CO 2356505987 WJPNUXZXCGQJQX-NSHGMRRFSA-N 306.490 4.476 30 1 DIEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C 238747061 NKTAEKGPSITXNF-LBLLVPRASA-N 316.441 4.392 30 1 DIEF C/C1=C\CC[C@](C)(O)[C@H]2C[C@H]([C@]3(C)CO3)[C@H](C/C(C)=C/CC1)O2 238767469 CUMXILZMQFRPNI-QQIVVAOHSA-N 320.473 4.157 30 1 DIEF C=CC(=C)CC[C@H]1[C@@](C)(O)[C@H](O)C[C@@H]2C(C)(C)CCC[C@]21C 238767716 VQSIZTCTRFXMEQ-RISVGRPXSA-N 306.490 4.473 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 238775032 SVKMTDSTFGJBCS-BBZAIXERSA-N 302.458 4.366 30 1 DIEF endogenous,in-man C[C@H](C#N)c1cccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587186972 BUJJVSWFVHHVDG-SNVBAGLBSA-N 306.756 4.382 30 1 DIEF C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H]1O 2356400181 SLUDROBUTDEEIP-RTBURBONSA-N 316.441 4.392 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2C(CO)(CO)CCC[C@@]12C 2356660081 DIJDCROCSCAQAD-QRVBRYPASA-N 304.474 4.252 30 1 DIEF CC1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@]2(C)O[C@@H]2CC1 2356795453 MAWQFSWVIFCDGW-ZRNYENFQSA-N 322.489 4.139 30 1 DIEF CC/N=C(/COc1cc(Cl)c(Cl)cc1Cl)NCC 29417028 HIWFNXSEEAZNOS-UHFFFAOYSA-N 309.624 4.054 30 1 DIEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)O[C@H]2C/C=C2/CO[C@H](O)[C@H]21 85598310 KNLLXERQHPCIRN-WOQKOERCSA-N 320.473 4.218 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]21)[C@@]1(C)O[C@H]31 104376071 SVKMTDSTFGJBCS-GRUHCGSISA-N 302.458 4.366 30 1 DIEF in-man C=C1CC/C=C(/C)[C@@H]2C(=O)C3=C(CC[C@@H](CC1)C3(C)C)[C@@H]2O 136935862 NFIMVVUHGOJOGK-DBNFJLELSA-N 300.442 4.356 30 1 DIEF C(#Cc1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)co1)c1ccccc1 586902712 GRWXRCBQWNVYPL-UHFFFAOYSA-N 324.343 4.099 30 1 DIEF Cc1c(/N=C/c2c(O)ccc3ccccc23)cccc1C(=O)O 1857771152 KUNWTSJNJJIDPZ-RGVLZGJSSA-N 305.333 4.303 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@@H]12 2356539468 PGYRSUFCGXKLPM-WMZOPIPTSA-N 316.441 4.106 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C=C(C(C)C)[C@@H](C[C@@]3(C)O[C@H]3CC1)O2 2356792072 JGZXPWGYSZPDEM-UJMXGEILSA-N 320.473 4.155 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/c1ccccc1O 13520896 CXEXFLXKRWKTLR-PVGUKEHMSA-N 307.349 4.053 30 1 DIEF COc1cccc(-c2csc(N/N=C3\CC[C@@H](C)C3)n2)c1 62224538 FSEKITVXKFNDJP-RJYNFHTFSA-N 301.415 4.407 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(OC(C)C)c1 587902101 JSBOXUIQEJUKFK-UHFFFAOYSA-N 316.784 4.241 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@]2(O)C(=O)C[C@H]1C3 2356341224 JMVMXZRSLBAMEV-DJLVLGKWSA-N 302.458 4.269 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@]1(C=COC1)O2 2356499730 JPRSLSQJXKYAEE-BTHPGYMESA-N 316.441 4.180 30 1 DIEF COC(=CC(=O)c1ccc2occc2c1OC)c1ccccc1 2356560689 AZSIHEYWWIVBPP-UHFFFAOYSA-N 308.333 4.312 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@@H]21 2356787833 VUANHSDEDLMGHC-DHPBFEJVSA-N 300.442 4.045 30 1 DIEF O=C1/C(=C\c2ccncc2)[C@@H](c2ccccc2)Oc2ccccc21 6393123 YQBABXZFWNTIHJ-IYYMRFBLSA-N 313.356 4.482 30 1 DIEF in-vivo CC1(C)C[C@H](O)C[C@](C)(C/N=C(\S)c2cccc(F)c2)C1 27076971 BTJPNRKYYNBZQT-YOEHRIQHSA-N 309.450 4.079 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]21CCC 58627346 PNQURNGYGBFVPX-YSFYHYPLSA-N 324.464 4.337 30 1 DIEF CCCCCCCCn1cc(CC(N)=O)c2cc(F)ccc21 64540313 FMIHEWLNGHGKDO-UHFFFAOYSA-N 304.409 4.169 30 1 DIEF C=CCC1=C(O)C(=O)C(CCCCCCCCC)=C(O)C1=O 169336122 SWYNUAGFHPXWER-UHFFFAOYSA-N 306.402 4.479 30 1 DIEF C=C1CO[C@H]2/C=C(/C)CC[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@]12O 169347840 LLQFTUZILJEPRG-ZVWIFXKKSA-N 318.457 4.077 30 1 DIEF Fc1cc(C(F)(F)F)c2[nH]c(C(F)(F)C(F)F)nc2c1 587089107 JBZHCLXGGJVRNU-UHFFFAOYSA-N 304.140 4.078 30 1 DIEF CCC1=C[C@@](CC)(C[C@@H](C=CC(C)=O)CC)OC1=CC(=O)OC 2356516611 DCHODBHTJLPAJL-DNVCBOLYSA-N 320.429 4.120 30 1 DIEF CC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@H]13 2356813867 BVGXLBCWHVMVEU-FHJCAFIWSA-N 316.441 4.027 30 1 DIEF C/C(=N\Cc1ccc(Cl)cc1)C1=C(O)c2ccccc2C1=O 4646270 CCYMLGSEROVWBV-RGVLZGJSSA-N 311.768 4.467 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 84633029 UUOWQGQDPSMWOB-SLFFLAALSA-N 316.441 4.241 30 1 DIEF C[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)CCC[C@@]34C)(C1)[C@H]1O[C@H]12 238734489 WWQSLMHDPLEJSY-LZAHKMPMSA-N 304.474 4.159 30 1 DIEF CCCCC/C=C/C(=O)CCc1ccc(OC(C)=O)c(OC)c1 1772570408 UMPBPDLXVPCHRQ-CMDGGOBGSA-N 318.413 4.259 30 1 DIEF Cc1ccc2c(c1C(=O)C[C@@H]1C[C@H]1C)C(=O)C(=O)C(C(C)C)=C2 2356430866 TUEMIKSAUYUUDK-OCCSQVGLSA-N 310.393 4.029 30 1 DIEF COc1ccc(OCc2ccc(Cl)cc2)c(/C=C/C=N/O)c1 40564315 LWKACEYSGZNMAJ-MQWSALKESA-N 317.772 4.401 30 1 DIEF CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 71319340 GCUFVYCIRJUCRU-JVSBHGNQSA-N 320.436 4.491 30 1 DIEF O=C1CCn2c(nc3ccccc32)/C1=C(\O)Sc1ccccc1 100025031 XZPNHJWBOZRLJV-FBMGVBCBSA-N 322.389 4.028 30 1 DIEF Cc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1C#N 587188063 NIYUIRRPCBLKBP-UHFFFAOYSA-N 317.270 4.309 30 1 DIEF CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C(C)C)[C@@H]2C 2356398107 VZOXRQGMYHJLGM-IXDGSTSKSA-N 304.430 4.226 30 1 DIEF COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C)cc(Cl)cc12 587624328 GTVDILBOASPJMM-UHFFFAOYSA-N 324.767 4.455 30 1 DIEF C=CC[C@@]1(C2CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816651 ZMYHLJFPCCOQGD-QFYYESIMSA-N 324.237 4.304 30 1 DIEF CC1(C)CCC[C@]2(C=O)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 1857646157 VHIPAGGIKLKCCO-QPIKJRODSA-N 304.474 4.349 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC(=O)[C@]4(C)[C@@H]2CC[C@@]1(O)C3 2356456169 TVFWMJRRCBGWKC-GOKSDJKOSA-N 302.458 4.269 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)C2=O 2356670624 VXHXPUWLVSAWNZ-SZLGOPTBSA-N 302.458 4.435 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2C(=CC=CC(C)C)COC(=O)[C@H]12 2356752868 ZJQYRRZFSHKBMH-PNYFIKQUSA-N 316.441 4.202 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2C[C@H]1O 5921010 UAXNLFQWKCSHGV-ZEEKQVTDSA-N 318.457 4.177 30 1 DIEF O=C(CCCC[C@H](S)CCS)Nc1ccccc1Cl 49070539 IKHPRSJLBWGVOF-NSHDSACASA-N 317.907 4.457 30 1 DIEF O=[N+]([O-])c1cc(/C=N\O)ccc1SCc1ccccc1Cl 100468223 WWFGIHVYRFFJLK-PXNMLYILSA-N 322.773 4.349 30 1 DIEF CCCCCCCCOC(=O)c1ccccc1C(=O)OCC 138425977 YPESWEYAJJGHBQ-UHFFFAOYSA-N 306.402 4.381 30 1 DIEF CSc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)cc1 169706222 COPJLQRVPVITOI-CQSZACIVSA-N 309.434 4.005 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@@]32CO)C1 238751544 KDYKTLKRGOUZJB-FLFBIERCSA-N 306.490 4.309 30 1 DIEF CCCCCCCCCOc1ccc(F)c(C2=NCCN2)c1F 299820170 FDAHBJUSKYXHDN-UHFFFAOYSA-N 324.415 4.444 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 525915159 GVGJRXSJJHLPGZ-RLDYGABPSA-N 318.457 4.011 30 1 DIEF biogenic C=CC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600307 ANARYDANRRFNGR-PXNSSMCTSA-N 322.360 4.079 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)C)c(N)c1 587902490 XGAUZNXLZIIUJP-UHFFFAOYSA-N 314.816 4.151 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCCF)cc1 587915848 XRCWFCZTZKCSHV-UHFFFAOYSA-N 318.775 4.487 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(S)cc1F 587915945 XJDWERBFJVYLFE-UHFFFAOYSA-N 310.752 4.315 30 1 DIEF O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2C(F)(F)F)c1 1857589390 IEIQYWBWHNLFPH-QGMBQPNBSA-N 310.231 4.070 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)COC(=O)[C@H]12 2356420935 SAIKKQLCXTYHIM-QZTJIDSGSA-N 316.441 4.106 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC[C@]3(C)O[C@@H]3C[C@H]12 2356512688 BEMGLPAUVPEFGM-MLYOOKFZSA-N 316.441 4.489 30 1 DIEF C[C@H](NC(=O)[C@H](C#N)C1CCCCC1)c1ccc(Cl)cc1 103167222 GKHCCDVHRRFQCU-BLLLJJGKSA-N 304.821 4.237 30 1 DIEF Oc1ccc(C(=Nc2ccc(F)cc2)c2ccc(O)cc2)cc1 169310726 JXMWBHWUWYQZBB-UHFFFAOYSA-N 307.324 4.406 30 1 DIEF Oc1[nH]c2ccccc2c1N=N/C(S)=N/CCc1ccccc1 253920624 HWFFXURJZWWYGJ-UHFFFAOYSA-N 324.409 4.486 30 1 DIEF C=CCc1cccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587107551 BNQDPKYBYRJDCU-UHFFFAOYSA-N 303.287 4.372 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)cc1Cl 587910509 FFJHZAWJYTYCTJ-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)CC[C@H]12 2356416931 KNZOPMLSEIFABA-FTEYMNFISA-N 316.441 4.489 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CCC(C)=CCO 2356599396 WXDDNICHNBAQJL-PNYFIKQUSA-N 306.490 4.475 30 1 DIEF C=Cc1c(C)ccc2c1C(=O)C1=C3[C@](C)(CCCO[C@@]32C)CO1 2356753838 JNXCXRDNHCBLJW-WOJBJXKFSA-N 310.393 4.151 30 1 DIEF CC[C@H](C)CCCCCCCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 101517639 JKGBFPRGTCIICN-IEDWGEEESA-N 323.477 4.395 30 1 DIEF C=C(C)COc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587398847 FOHYFMFIKDNHAE-LJQANCHMSA-N 323.392 4.239 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]32CO)C1 2356580412 UZUWDMZUVSNZIJ-CVYSASLGSA-N 318.457 4.179 30 1 DIEF C=C(C)/C1=C/C=C(\C)CC[C@@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 71330874 OORPPPLXNWRSOK-MKSSYNOGSA-N 316.441 4.392 30 1 DIEF C=C(C)/C=C/C=C(/C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12 238739176 FGAJKFKCAIFNLR-RVAKKYIQSA-N 302.458 4.410 30 1 DIEF C=C1C(=O)O[C@@H](CCc2ccccc2)[C@H]1CCc1ccccc1 299829276 RJPJTORCLPJVCS-PMACEKPBSA-N 306.405 4.350 30 1 DIEF N#Cc1ccc2c(C(=O)C3(Br)CCCC3)coc2c1 587279287 QTAAQMJEURASAV-UHFFFAOYSA-N 318.170 4.195 30 1 DIEF N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12 587646646 ZDFDKIYQUBPSBL-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF CC1(C)[C@@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1 1772642426 RONKTULUXKEMAL-MRXNPFEDSA-N 310.328 4.174 30 1 DIEF CC(C)=C[C@H]1C[C@@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O 1655894 JVQJPMIBFYBOEO-MFKMUULPSA-N 310.393 4.329 30 1 DIEF biogenic N#Cc1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1 95595518 GTNWJPIADSPKAT-UHFFFAOYSA-N 319.345 4.166 30 1 DIEF CCCCCCCC[C@@H](C)CC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101516259 SGLNBHHBSFRGQX-VHJJFICUSA-N 323.477 4.395 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2C[C@@H]1O 257391423 BXDBZZUQTQKCEI-KUIXFMFUSA-N 304.474 4.083 30 1 DIEF endogenous,in-man C#CC[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 299870039 JKPDEYAOCSQBSZ-AJGRXUDCSA-N 310.437 4.091 30 1 DIEF in-vivo CC1=CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@]3(C)CC1=CC(=O)C=C[C@@]12O 2356521959 SCXBKWDEFBCMSD-YWILKZMISA-N 312.453 4.211 30 1 DIEF COc1ccccc1-c1ccccc1C1=CC(=O)CC(C)(C)C1=O 61921064 ZUSGXFJCIMQUCL-UHFFFAOYSA-N 320.388 4.314 30 3 DIEF Oc1ccccc1/C=N/[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 18164313 BCYPKVNJMLMPFO-PPGLHRCHSA-N 317.388 4.286 30 1 DIEF CCOc1ccccc1-c1cc(-c2ccsc2)nc(N)c1C#N 45288655 QUJADOYCANGBEV-UHFFFAOYSA-N 321.405 4.330 30 1 DIEF CC(C)=CCC1=C2N[C@@H]3CCCC[C@H]3N=C2c2ccccc2C1=O 101072921 ZZLNJDKCJXDXLO-QZTJIDSGSA-N 320.436 4.197 30 1 DIEF Cc1ccc(C)c(OCc2ccccc2/C(=N/O)c2ccon2)c1 103279429 LNARPILQIOMICA-VXPUYCOJSA-N 322.364 4.097 30 1 DIEF Cc1ccc2c(c1)O/C(=C\c1coc3ccc(C)cc3c1=O)C2=O 103299771 JBXVTGURYKYQNB-NVMNQCDNSA-N 318.328 4.026 30 1 DIEF C=C(C)[C@H]1CC[C@@]2(C)C[C@@H](O)/C(CO)=C/CC/C(C)=C/C[C@H]12 143481340 VJBXUPCUANWSEP-PZMZNAFMSA-N 304.474 4.395 30 1 DIEF C=C(C)/C1=C\C=C(\C)CC[C@@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 169354292 OORPPPLXNWRSOK-HIZKZBOKSA-N 316.441 4.392 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)C/C=C\[C@@](C)(O)CC/C=C(/C)CC[C@@H]12 195211121 ZTULQXRZMLCWON-KHRCQELDSA-N 316.441 4.248 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2c(C(F)(F)F)cccc2[nH]1 587157397 KOZHGNLQLMOBLD-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2CCC#N)cc1 587637641 FITLZEMXJWCLAY-UHFFFAOYSA-N 304.349 4.298 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(O)c1F 587915656 RNMGTBPTBKKMHM-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF N#Cc1ncc2cc(Cc3ccccc3)n(C3CCCCC3)c2n1 28958164 CDRBHCLTCQQBPU-UHFFFAOYSA-N 316.408 4.399 30 1 DIEF C=C(C)n1c(=O)n(C(=O)[C@H](CC)c2ccccc2)c2ccccc21 103216695 NKGOVHQYTPMJKV-MRXNPFEDSA-N 320.392 4.128 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@H]2CC1 238764343 GPLILBIBCMPMGP-CENDIDJXSA-N 304.474 4.086 30 1 DIEF Cc1ccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1C#N 587187275 GERBJRWQHJXFCU-UHFFFAOYSA-N 303.152 4.112 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N\Cc1ccccc1 1779849814 KMCBUAIMRXEVKV-XESZTULISA-N 305.377 4.216 30 1 DIEF C=C1CO[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@]12O 2356419257 LLQFTUZILJEPRG-YRPNKDGESA-N 318.457 4.077 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C1CCOC1=O 2356621709 NMJUQUGTCLZQRB-LJCCNALRSA-N 318.457 4.019 30 1 DIEF CCCCCC(=O)C(C)=C(C)C(=O)CCCCCCC(=O)O 2356630453 QQFQXBIUWRILKW-UHFFFAOYSA-N 310.434 4.467 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H](O)[C@]32CO2)C1 2356642347 DNWOEBSKFPAKBW-PDEMJFSWSA-N 304.474 4.325 30 1 DIEF COc1cccc(-c2csc(N/N=C3\CCC[C@H]3C)n2)c1 62224535 UAXQOXUGCKIGGB-VVLNONDKSA-N 301.415 4.407 30 1 DIEF C=C[C@@]1(CC[C@@]2(C)[C@H](C)CC[C@@]34COC(=O)C3=CCC[C@@H]42)CO1 85669168 STUHCXWIBOAJFE-MITOVEEUSA-N 316.441 4.037 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)CC[C@@H](O)[C@@]32C)[C@H]1O 139442537 NEPDDPUCCPXVHR-YGPNDZQQSA-N 304.474 4.083 30 1 DIEF C=C(C)/C1=C/C=C(\C)CC[C@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 238736702 OORPPPLXNWRSOK-WDBHSWNRSA-N 316.441 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(C)c1C 587899671 FMDHJTZKRZFIQQ-UHFFFAOYSA-N 315.756 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(Cl)cccc1C(=O)O 587901603 KHICTRSIMPHPIC-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@]4(C)C2=CC[C@H]1C3 2356336538 OPSDBQPQYGWZJL-WTNXQADQSA-N 300.442 4.047 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@H](C)[C@@H]13 2356603365 AJAXEPRSYKWNTR-SQIBXOBRSA-N 318.457 4.424 30 1 DIEF CC(C)=CCC[C@@]1(C)[C@@H]2[C@H]1C(=O)C=C1[C@H](O)CC[C@H](C)[C@]12C 263590370 VOSKLYKYTPIRBM-PPBXVHSOSA-N 302.458 4.291 30 3 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H]2C[C@H]1O 85774041 BXDBZZUQTQKCEI-UDCWSGSHSA-N 304.474 4.083 30 1 DIEF in-man CC(C)C1=C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)C2=CC1=O 85873813 DWDOXTINEVOYSV-LSTHTHJFSA-N 302.458 4.435 30 1 DIEF biogenic,in-vitro COc1cc2[nH]c(-c3ccccc3)c(C#N)c2cc1-c1cnco1 13488735 MGVKGGBGHKBCSB-UHFFFAOYSA-N 315.332 4.370 30 1 DIEF CCC1=C(C)C(=O)[C@@]2(CCC=C(C)[C@H]2CC=C(C)C)C(=O)O1 14616195 ZAPRMARLSZLHMW-BEFAXECRSA-N 302.414 4.495 30 1 DIEF biogenic COc1ccc(Cl)cc1C#Cc1ccccc1OCCC#N 587903095 WNLPMGYHZYMYGH-UHFFFAOYSA-N 311.768 4.041 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccnc1C(F)(F)F 587915511 WHKIQNFNPYNARB-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF CC(C)=CCCC(C)=CCC[C@H](C=O)[C@@H]1CC[C@H](C=O)[C@@H]1C=O 2356467230 HSCUXCZWEKXESM-ZRNYENFQSA-N 318.457 4.315 30 1 DIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]21C 2356729771 IHXWVVUXBITQBH-XIHRTOKZSA-N 318.457 4.343 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@](C)(O)C=CC[C@@]2(C)O[C@H]2CC1 2356800761 REQIXYIVXRBXEU-VNTMZGSJSA-N 318.457 4.077 30 1 DIEF N#Cc1ccc2c(c1)nc(C(Cl)(Cl)Cl)c1cccn12 169348648 IFFAZOPMGUQIQA-UHFFFAOYSA-N 310.571 4.186 30 1 DIEF C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C 238766053 NOFWEQLJCJWTBS-ORZNMBHWSA-N 306.490 4.473 30 1 DIEF CC1=C2[C@H](C[C@H]3[C@]4(CC[C@H]5C(C)(C)CCC[C@]53C)O[C@H]24)OC1=O 2356398463 SAHDJTNYAFPIDZ-CBFNASPHSA-N 316.441 4.012 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C(=O)O[C@]2(C=CC=C(C)C)CO 2356499056 QHLVCUPONDILKZ-QWFCFKBJSA-N 316.441 4.106 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]2CC[C@H]1C3 2356640364 YXUUMMCRJVEJDN-OIUNUZSUSA-N 316.441 4.385 30 1 DIEF C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 137364410 FZSJNSVXJGUNRQ-NAKDTABQSA-N 300.442 4.333 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)cc1N 587900968 SXNPDYYVGSLNLX-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(OC)ncc(Cl)c1C 587903624 VTJBZZNEGYJAJQ-UHFFFAOYSA-N 322.191 4.114 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)n2ccnc12 587912825 PJJQFCFUVOGXRU-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF CSc1ccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2c1 587965265 IYLNBAJELSIUTO-KTKRTIGZSA-N 308.406 4.489 30 1 DIEF COc1ccc(/C=C(\C)C(=O)c2ccnc3ccccc23)cc1O 1857545105 SHZYXCCIBQNKDG-ACCUITESSA-N 319.360 4.235 30 1 DIEF CC1=C(CCc2ccoc2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1=O 15164896 FSTZHPYSBDCPKR-NSHGMRRFSA-N 316.441 4.305 30 1 DIEF biogenic C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H]3C=O 15256195 ZCTUNYRXJKLWPY-CWLROJRBSA-N 316.441 4.075 30 1 DIEF endogenous,in-man CC1(C)OC[C@@]2(C)[C@H]3CC[C@@H]4CCC(=O)C=C4[C@]3(C)CC[C@H]2O1 299854534 AEBSRBKPBWAWPM-ZZPMGOEYSA-N 318.457 4.260 30 1 DIEF C[C@H](C#N)c1cccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 587189194 ZHUMNLGLHUKPJJ-MRVPVSSYSA-N 301.271 4.274 30 1 DIEF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C#N 587507872 UKHFKDJFHZPATM-HXUWFJFHSA-N 317.388 4.452 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(C)(C)O)cc1 587905844 KMWHGCWLXOXKPO-UHFFFAOYSA-N 314.812 4.062 30 1 DIEF COc1ccc(CC#Cc2cc(Cl)ccc2OC)c(F)c1 587916762 SZXZUXZGZMLKLE-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF C=CCC(C)(C)c1nc2cc(Br)c(F)c(F)c2[nH]1 587954097 CEJHVUNGRVXIAN-UHFFFAOYSA-N 315.161 4.457 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)=CC)[C@@H]2C 2356590263 ISTBXSFGFOYLTM-LLYILUEJSA-N 316.441 4.392 30 1 DIEF N#CCC[C@H]1[C@H](C#N)[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 17248526 OLOUVKVPMPHARG-AGNRWKBWSA-N 310.011 4.108 30 1 DIEF CN(C)CCCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 27077749 RHLQBNMICUWUDP-BGYRXZFFSA-N 304.437 4.060 30 1 DIEF O=C(O)c1ccc(N/N=C\c2ccc(-c3ccccc3)cc2)cc1 33656453 KOQCCYWRYRBRBA-STZFKDTASA-N 316.360 4.498 30 1 DIEF C/C1=C/CC[C@]2(C)O[C@H]2/C=C(\C(C)(C)O)CC[C@H](C)CC(=O)C1 169290398 IRGVGKNVASOSJW-DGIDGASMSA-N 320.473 4.347 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(SC)c1 587919776 WHIVTOIBPPUWHS-UHFFFAOYSA-N 316.809 4.283 30 1 DIEF N#Cc1ccc(Nc2nccc(Oc3ccccc3F)n2)cc1 1857558069 ATFTZIRUKWXQPU-UHFFFAOYSA-N 306.300 4.023 30 1 DIEF C#CC(=O)C=CCCCCCCCCCCC=C[C@H](O)C#C 2356335878 GGYYBTJLJDDYPT-LJQANCHMSA-N 300.442 4.196 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@@]2(C)CC1 2356361048 UACJVPPLJDCWIA-OFELHODLSA-N 318.501 4.475 30 1 DIEF O=C(O)CCCCCCC[C@H]1O[C@H]1CC=CCCCCCO 2356567146 JGMIHDBBTJHADQ-DLBZAZTESA-N 312.450 4.068 30 1 DIEF O=C(O)c1ccc(O/N=C/c2c(Cl)cccc2Cl)cc1 13611019 RRBBQEQCXJDROT-CAOOACKPSA-N 310.136 4.105 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CC[C@]2(O)C(C)C)C[C@@H]2[C@@H]1CC[C@@]2(C)O 33831291 HAIFQAQHAROQLN-JWLCQNFESA-N 306.490 4.307 30 1 DIEF biogenic,in-vitro C[C@@]12CCC[C@]3(C)C4=C(C[C@@H](OC1)[C@@H]23)C(=O)c1occc1CC4 38440805 LZXYZLYFPHWAHA-XWPNQZOQSA-N 312.409 4.320 30 1 DIEF COc1cccc2c(NN=Cc3cccc(Cl)c3)ccnc12 299809430 QKVAWFINCRPSKG-UHFFFAOYSA-N 311.772 4.343 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cnc3ccccc3c2[nH]1 587191512 QTWRYZYQVXVODL-LBPRGKRZSA-N 314.348 4.123 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(C)s1 587918894 MRCMAZANSNZJJU-UHFFFAOYSA-N 304.798 4.321 30 1 DIEF COc1ccc(Cl)cc1C#Cc1csc2ccnc(O)c12 587920662 KKQSDXQQMQAHPM-UHFFFAOYSA-N 315.781 4.064 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OC[C@](C)(O)C2=CC1 2356845869 OIHWQKSTROIYNU-ZRNYENFQSA-N 318.457 4.077 30 1 DIEF C/C(=N/Cc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O 13555376 DVBZMFYFRRHLDH-ZDLGFXPLSA-N 316.744 4.303 30 1 DIEF COc1cccc(OC)c1C(=O)/C=C/c1ccnc2ccccc12 40576332 UUOOQRQMXKMRAR-ZHACJKMWSA-N 319.360 4.148 30 1 DIEF COCOc1ccc(-c2ccc3ccc(C)nc3c2)cc1C#N 49088424 HOOMEXBDURPSJH-UHFFFAOYSA-N 304.349 4.065 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O 85875768 KKASOYAANVVLAB-QINHECLXSA-N 316.441 4.228 30 1 DIEF CCCCCCCCc1ccc(C(=O)N2CCC(O)CC2)cc1 103275292 SGUNQORPACNMOZ-UHFFFAOYSA-N 317.473 4.187 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](F)C[C@@]43C)[C@@H]1CCC2=O 136823205 PNXPHISPHTZOEA-YOTXKYLOSA-N 304.405 4.035 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)C3=CC(=O)C[C@@](C)(CO)[C@@H]3CC[C@@H]2C1 143400030 ALOQUAHOSUFKRA-TVFZMDHNSA-N 302.458 4.293 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(F)ccc1OC 587916194 FIWXAFLFWFLQQL-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)O[C@@H]2CC=C2CO[C@@H](O)[C@H]21 2356465221 KNLLXERQHPCIRN-BWAKRKKZSA-N 320.473 4.218 30 1 DIEF CCCCC[C@@H]1O[C@H]1[C@@H](O)C=CCCCCCCCC(=O)O 2356542143 UZCLYICSWADYGM-BQFCYCMXSA-N 312.450 4.067 30 1 DIEF C=C(CCCCC)CCCC(=O)O[C@H](CC=CCl)C(=O)O 2356797887 OOPSLZHBUZTMPF-CQSZACIVSA-N 316.825 4.432 30 1 DIEF Cc1ccc2/c(=N\N=C/c3cccc(Cl)c3)cc(C)[nH]c2c1 64585931 QOJFMBDROHPEIJ-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF CC(C)=CC(=O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 140346748 JONVYPGHELSEDP-RIYZIHGNSA-N 312.365 4.044 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 169674166 NIQFGHJOHILACS-CHGCTZGBSA-N 300.442 4.333 30 1 DIEF C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 238741495 GIOMTRWNZBANJP-ZWDFGCBGSA-N 318.457 4.177 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)(C(C)(C)CC)CC2=O 587469267 MKLMWVAXJOLEMT-IBGZPJMESA-N 315.413 4.399 30 1 DIEF CCCCCC#C[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587491323 WKHUGERZRJSCPC-CQSZACIVSA-N 300.398 4.262 30 1 DIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C#N)(c2ccccc2C)N1 962940410 AOZXHUGAOQPSGN-YCRPNKLZSA-N 315.420 4.168 30 1 DIEF O=C1/C(=C/c2ccccc2C(F)(F)F)Cc2ccc(O)cc21 1772583534 UTTMOERNGPAQSI-XYOKQWHBSA-N 304.267 4.233 30 1 DIEF COc1ccccc1/C=C1\CCC/C(=C\c2cccn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c1ccccc1 299809989 BLNBXVRUTLEPNM-XHSDSOJGSA-N 300.398 4.498 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c2cnccc12 587917773 QIWLSTZDMLLFJC-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF CC(C)(C#N)[C@@H]1CCC[C@]12c1c(F)cccc1C[C@H]1CCCN12 963115843 WBNPPZIWGASFQJ-OXFYSEKESA-N 312.432 4.391 30 1 DIEF C=C1C[C@H]2C=C[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@]34COC)[C@]1(C)O[C@H]21 2356354636 NYSWEDLWYPSASD-OCVRYPSCSA-N 314.469 4.365 30 1 DIEF CCCCC[C@@H]1O[C@@H]1[C@H](O)C=CCCCCCCCC(=O)O 2356542146 UZCLYICSWADYGM-SOLBZPMBSA-N 312.450 4.067 30 1 DIEF C=C1CCC[C@@H]2[C@@]3(C)CC[C@](C)([C@@H](O)CO)C[C@@H]3CC[C@@]12C 238783582 UYGXPWFTEFJODO-RABCQHRBSA-N 306.490 4.309 30 1 DIEF C=C(CN(C)C)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587190945 QLDNTUUBNUKYFU-UHFFFAOYSA-N 309.438 4.289 30 1 DIEF N#Cc1ccc2c(C(=O)c3c(F)ccc(F)c3Cl)coc2c1 587277847 FZUGNPAUTFFVBD-UHFFFAOYSA-N 317.678 4.467 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1Cl 587899533 FCMVCESTEDUDHF-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)C[C@H]2OC[C@@]3(C)[C@@H]2O)C1 2356647141 CFFYNPNYBAFIRT-BZIXAJQCSA-N 302.458 4.245 30 1 DIEF CC(C)C1=C(O)C(=O)[C@@]2(CC1=O)CC1=C(C2)C(C)(C)CCC1 2356857968 SOLHSYSVAWXTRM-IBGZPJMESA-N 302.414 4.283 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/CC/C(CO)=C/C[C@H]12 141620568 KXVIJXIRUBWYDB-KKGZLBFISA-N 316.441 4.250 30 1 DIEF COc1ccc(O)c(/C=C/C(=O)/C=C/c2ccc(C)c(C)c2)c1 299868566 RUDLZHMIGSDANY-CDJQDVQCSA-N 308.377 4.313 30 1 DIEF C[C@H](Oc1ccc(F)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587167998 CFNLLZQIFHJNGN-VIFPVBQESA-N 315.735 4.367 30 1 DIEF CCc1sc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587918677 DMNQLKGMCJXXAD-UHFFFAOYSA-N 304.798 4.185 30 1 DIEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c(=O)ccoc12 13330783 LGZYFFBLHRZDPQ-CYBMUJFWSA-N 314.381 4.295 30 1 DIEF biogenic CC1(C)OC[C@]2(C)[C@@H](CC[C@]3(C)C4=CC(=O)CC[C@@H]4CC[C@H]32)O1 45338101 AEBSRBKPBWAWPM-NESDPSEASA-N 318.457 4.260 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H]2C[C@H]1O 85774040 BXDBZZUQTQKCEI-VFPCOIFRSA-N 304.474 4.083 30 1 DIEF in-man C/C1=C/c2occ(C)c2C[C@H]2[C@](C)(CCC1)C(=O)C=C[C@@]2(C)O 157267028 YTKADXOHCDUPNM-VFBXIFQBSA-N 314.425 4.230 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncnc1-c1ccccc1 587903446 RLXBOCDPZNUSTK-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF C=C[C@](C)(O)C[C@@H](O)C=C(C)C[C@@H](O)C=C(C)CCC=C(C)C 2356382164 ORFNMFQBYRQSRP-UFYCRDLUSA-N 322.489 4.064 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@H]12 2356669053 LMMZVHYQOQHVCE-OZRBRLMWSA-N 302.458 4.435 30 1 DIEF C=C[C@@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356798073 OVGLBQCHAGURSD-SZTFBZTMSA-N 314.469 4.291 30 1 DIEF C=CC(C)=CC[C@@H]1[C@]2(C)CCCC(C)(C)[C@@H]2C[C@@H](O)[C@]12CO2 2356806710 VWQNLIAHGOKMCP-YSDSKTICSA-N 304.474 4.491 30 1 DIEF C[C@]1(C=O)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C=C4C(=O)O)CC[C@@H]12 2356840145 MNWRXDQYFZSZMN-RZRAWPAFSA-N 316.441 4.219 30 1 DIEF CC(Nc1ccccc1F)=C1C(=O)CC(c2ccccc2)CC1=O 169344566 ZSWNZYJIHPQRQF-UHFFFAOYSA-N 323.367 4.227 30 1 DIEF CC(C)=CCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 169353919 BXHTYEKOMVFBDT-DHZHZOJOSA-N 324.376 4.339 30 1 DIEF C=C1C[C@H](C)[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169368329 QEAZMBWBBDVWSW-NUXXPKPISA-N 323.480 4.273 30 1 DIEF C=C(C)COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587400735 OAJLQRZWXUYVIC-IBGZPJMESA-N 323.392 4.239 30 1 DIEF CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2cc(F)ccc12 587635331 KDCASAADNTVEOU-UHFFFAOYSA-N 308.312 4.022 30 1 DIEF O=C(/C=C/C=C/c1cncs1)/C=C/C=C/c1cncs1 1857595973 AYYMHDAKXQDATL-VYUKIJHXSA-N 300.408 4.008 30 1 DIEF CC[C@@H]1CCC=CCC=CCC#CCCc2cc(=O)cc(o2)O1 2356648407 ZFUKGIFETRKVKN-GOSISDBHSA-N 312.409 4.420 30 1 DIEF CC1=C[C@@H]2O[C@]2(C(C)(C)O)CC[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356807134 WEJILYNMMKGYDC-PIKOESSRSA-N 320.473 4.299 30 1 DIEF COC(=O)c1cc(C)ccc1/C=C1\Cc2cc(C)c(C)cc2C1=O 1647218 UXLOMCGGBKKQDP-LICLKQGHSA-N 320.388 4.221 30 1 DIEF CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@H](CN(C)C)C2=O)cc1 5732417 BCFSUZHWHWZODF-OHDYITGYSA-N 313.485 4.456 30 1 DIEF C=C[C@@]1(C)C[C@H]2CC[C@]3(C)C(C)=CC(=O)C[C@@H]3[C@]2(C)C[C@@H]1O 5757615 VAINSGCEOCFOIZ-BBSFQMCSSA-N 302.458 4.291 30 1 DIEF CCCCCCCCCCCC[C@H](N)CCP(=O)(O)O 14175758 GRBYKZJOZJYFPB-HNNXBMFYSA-N 307.415 4.193 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3=O 14486002 POGPCKOFXBBAHH-UGCNJCKESA-N 316.441 4.219 30 1 DIEF C=C1CC[C@H]2CN(CC3CCC3)CC[C@@]2(c2cccc(O)c2)C1 27636462 YMTSHQJIKLWDCH-FPOVZHCZSA-N 311.469 4.492 30 1 DIEF Nc1cccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)c1 103175712 JSBSCQYSZMBUAG-NHCUHLMSSA-N 315.372 4.259 30 1 DIEF O=N[C@H](CCCCCCC(=O)NO)c1ccc2ccccc2c1 169717394 QTRYUAXVZMVGOX-QGZVFWFLSA-N 314.385 4.493 30 1 DIEF C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253638977 HZJNRURPDVTSAA-YQUGOWONSA-N 316.485 4.227 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc2c1 586887380 UCAFCBQNGWRLED-AUUYWEPGSA-N 319.795 4.459 30 1 DIEF C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2c(C(=O)O)cccc12 587637469 JRVCYXPXMPMHIX-SNVBAGLBSA-N 308.312 4.299 30 1 DIEF CC(C)(C)c1nc(C#N)c(-n2nc3cc2Oc2ccc(F)cc2-3)o1 587874489 CQHYHZSFSOUYAK-UHFFFAOYSA-N 324.315 3.941 30 1 DIEF CC1=C[C@@H]2OC[C@]3(C)O[C@]23CCC(C)=CCC[C@@]2(C)O[C@H]2CC1 2356330518 SINIBGHULULTLM-UHZRXMQZSA-N 318.457 4.317 30 1 DIEF CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C#N)c3c2C1 13741696 YNVHOSVITIKRBS-OAHLLOKOSA-N 313.420 4.158 30 1 DIEF CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C/C=C(\C)[C@@H]2CC1=O 31161839 RQBPREVSQRPKAH-WJOVXFOHSA-N 300.442 4.500 30 1 DIEF N#Cc1ccc(C2=NO[C@@H]3CCCCC[C@H]23)c(C(F)(F)F)c1 95574901 BCVYSUNPFXKMQP-GXTWGEPZSA-N 308.303 4.260 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(F)c1O 587915845 XNDURRQVFNHXDT-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(F)c1Cl 587915849 XRRSGGVUJBFCGT-UHFFFAOYSA-N 320.150 4.413 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC(=O)[C@@]4(C)[C@H]2CC[C@@]1(O)C3 2356456172 TVFWMJRRCBGWKC-UYUBTLJZSA-N 302.458 4.269 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@](C)(O)CCC=C(C)CCC=C(C)CC[C@@H]12 2356626980 RGQJGXXQDMYQRO-NLWGTHIKSA-N 318.457 4.472 30 1 DIEF CCCCCCCCc1ccc(CC[C@H](N)CC(=O)O)cc1 36178146 UDEAYIGFOWYIGY-SFHVURJKSA-N 305.462 4.324 30 1 DIEF in-vivo COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C)c1C 587900179 MGXZXBFIWJDZEJ-UHFFFAOYSA-N 300.785 4.374 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCC[C@@H]2N 587907756 PFIPGTQGIGLRHQ-SFHVURJKSA-N 311.812 4.085 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1NCC2(C)C 587911123 JOVPEXKXLXOKCO-UHFFFAOYSA-N 311.812 4.452 30 1 DIEF Cc1ccc(-c2c(C#N)c(N)nc3c2C[C@H]2C[C@@H]3C2(C)C)cc1 653723539 MQPDNVGXURISHD-BBRMVZONSA-N 303.409 4.197 30 1 DIEF O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(O)c(O)c1 1857755277 ZLRGFPCPFAGDPA-MAEUFBSDSA-N 306.361 4.318 30 1 DIEF C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 14455758 PLKOJNUQWAKPNC-YANDEMMWSA-N 318.457 4.177 30 1 DIEF endogenous,in-man C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 85992637 BPVLHHCARIEPNP-VROUVPMXSA-N 306.490 4.473 30 1 DIEF CCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)O 102183404 UAZFXPRZXKJSFJ-SJORKVTESA-N 316.482 4.274 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C[C@H]4OC[C@]3(C)[C@@H]4O)[C@@H]2CC1 238749322 WITGPQSHEQXEKO-PDKYLHCFSA-N 302.458 4.101 30 1 DIEF C=CCc1cccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc12 586918955 VSDVKEQKUYOJSN-UHFFFAOYSA-N 302.333 4.065 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)c(N)c1 587902339 RHIHODFZUWLEBH-UHFFFAOYSA-N 315.800 4.118 30 1 DIEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC2COC2)cc1O 653829370 KKRHCGOKAVSXNX-DLBZAZTESA-N 314.425 4.303 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC[C@@](C)(O)C=CC1 2356529289 ABXZFOZVZWDICN-YRPNKDGESA-N 318.457 4.077 30 1 DIEF CC(C)=C1CC[C@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@@]312 2356728258 DSPRCJFPUNBSJW-PMACEKPBSA-N 310.393 4.406 30 1 DIEF CC(C)=CCc1cc(C(=O)/C=C/c2cccc(O)c2)c(O)cc1O 73165350 LJJSSJWLWFWWMA-VQHVLOKHSA-N 324.376 4.208 30 1 DIEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1C 103199035 LMKMQGMNXORTCY-WFASDCNBSA-N 304.821 4.178 30 1 DIEF C=C(C)CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@H]1C 103201500 DZOXYTZSEWRNOF-SNVBAGLBSA-N 307.850 4.132 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)C1 238752455 NFUDIHFRVVFXHZ-FZWBFHRNSA-N 304.474 4.085 30 1 DIEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2c(C(=O)O)cccc12 587637584 FBJRSJVUXVOZRJ-UHFFFAOYSA-N 302.289 4.151 30 1 DIEF COc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1C 587915978 YONHZCAGJJZRGW-UHFFFAOYSA-N 304.748 4.205 30 1 DIEF C=Cc1c(C)ccc2c1C(=O)C1=C3[C@](C)(CCCO[C@]32C)CO1 2356753836 JNXCXRDNHCBLJW-UXHICEINSA-N 310.393 4.151 30 1 DIEF O=C1/C(=C/c2ccncc2)[C@H](c2ccccc2)Oc2ccccc21 13440286 YQBABXZFWNTIHJ-NUVSWBFWSA-N 313.356 4.482 30 1 DIEF COc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1 13757301 DRTKYNKXTWRNKR-UHFFFAOYSA-N 317.432 4.226 30 1 DIEF CCCC[C@@H](O)/C=C/C=C/C(=O)CCCCCCCC(=O)O 14500201 GDCBVHSUEZTUIW-BRKJJSFFSA-N 310.434 4.034 30 1 DIEF CC1(C)CCC[C@@]2(C)c3coc(C4=CC(=O)C=CC4=O)c3CC[C@H]12 49872426 QABUNEZGPMXQSA-NQIIRXRSSA-N 324.420 4.401 30 1 DIEF CCCCCCCCCCCCc1cn([C@H]2CCOC2=O)nn1 84727794 SFOVRLHVYIQRBI-KRWDZBQOSA-N 321.465 4.230 30 1 DIEF C[C@@]12O[C@@H]1[C@@]13CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]1CC[C@H]2C3 102170896 YGFBAYGZACDVJQ-RKBSHRPMSA-N 304.474 4.159 30 1 DIEF C#C/C=C/CCCCc1ccc(C#CCCCC(=O)O)s1 138781016 LQOLMYRUNMHZMV-ONEGZZNKSA-N 300.423 4.257 30 1 DIEF CCCCCC(=O)/C(C)=C(/C)C(=O)CCCCCCC(=O)O 225970187 QQFQXBIUWRILKW-PFONDFGASA-N 310.434 4.467 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1ncco1 587901730 PFYPMCOPJQKIOO-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)ccc2c1 587909066 PAJKSDSKCSOSFP-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc2c(c1)[C@H](c1cc(F)cc(C#N)c1)N(C(C)C)CC2 962090115 IXMHFJHESFMRCK-FQEVSTJZSA-N 324.399 4.062 30 1 DIEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)CC(=O)CC(C)C)C[C@]12O 2356406306 SULKXQMMQODDRN-QHERXFFYSA-N 320.473 4.084 30 1 DIEF CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@H](C)[C@@]2(CO)CCc1ccoc1 2356431480 RURWNOWXRXYPFA-OBZTUIKSSA-N 316.441 4.162 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=C[C@@H](O)CC(C)=CCCC(C)=CC[C@H]12 2356523694 BIDNFRVXQJTBCI-IPMKNSEASA-N 316.441 4.248 30 1 DIEF C[C@@H]1CCC2=C(CCCC2(C)C)C2=C1C[C@]1(O)C=CC(=O)C=C21 15218309 GJURQIFLIZOXFV-LRTDBIEQSA-N 310.437 4.420 30 1 DIEF biogenic CC(C)C(=O)N(O)[C@H](C)c1ccc(OCc2ccccc2)cc1 29568676 TVONVJMSMXDELB-OAHLLOKOSA-N 313.397 4.200 30 1 DIEF CC(=O)N(O)[C@H](c1ccc(OCc2ccccc2)cc1)C(C)C 29571059 FIHAHFAEXHISQH-IBGZPJMESA-N 313.397 4.200 30 1 DIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1/C=C/C(C)=C/CO 238785350 HGAFUQPTQYWBDD-CURAQPLWSA-N 318.457 4.345 30 1 DIEF O=C1CS/C(=N\c2csc(-c3cccc4ccccc34)c2)N1 299854661 AIKPLIFRNPJSHX-UHFFFAOYSA-N 324.430 4.419 30 1 DIEF Clc1nccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901128 JRCLHBLWWWHXSA-UHFFFAOYSA-N 319.751 4.271 30 1 DIEF COc1ccc(Cl)cc1C#Cc1csc(C(F)(F)F)n1 587915015 QHHDPUWACFERIY-UHFFFAOYSA-N 317.719 4.224 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@H]2CC(=O)[C@@H](O)C3(C)C)C1 2356707883 AITVVDKMCRXNJO-MCHQDRFUSA-N 304.474 4.371 30 1 DIEF CCCCCC#CCCOCc1cccc(CCC(=O)O)c1 27551426 JLRWKSMWTBLWPL-UHFFFAOYSA-N 302.414 4.194 30 1 DIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccc2)n1 29125628 NPZNLNHYQDJUBM-UHFFFAOYSA-N 300.283 4.061 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]12C 238754466 JGBAOJFZQJIUKE-NIMBFUQJSA-N 306.490 4.473 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1 473168165 KTPSSOOYDGWRBD-JMCXLBPQSA-N 304.474 4.083 30 1 DIEF N#Cc1ccc([C@](O)(C2CCC2)C(F)(F)F)c(Cl)c1Cl 653887799 GENUSWNRMPYPDK-GFCCVEGCSA-N 324.129 4.415 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@H](O)C[C@@]2(C)CO 2356472332 SWIIQEZMLWUBRB-UEDWAMCQSA-N 304.474 4.251 30 1 DIEF CCC1=CC(=O)[C@H](C)[C@H]([C@H](C)c2ccc(C)cc2C=CCO)O1 2356761704 WXBORBNFASCHJC-SIFCLUCFSA-N 314.425 4.002 30 1 DIEF C=CCCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@@H](CCCCC)O1 14723899 ZPHRIOPZYRKRRG-OKYOBFRVSA-N 312.494 4.363 30 1 DIEF biogenic N#Cc1ccccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700111 XJZWNBMYKWIYJT-UHFFFAOYSA-N 313.360 4.122 30 1 DIEF CC(C)C1=CC2=CC[C@H]3[C@@](C)(C=O)CCC[C@]3(C)[C@H]2CC1=O 238737729 AHPIMVIWRKBKMD-IJXRJRJASA-N 300.442 4.500 30 1 DIEF C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253691656 GZSCFURMBHMSCE-BFUXDVAYSA-N 300.442 4.333 30 1 DIEF C[C@@](O)(c1c(C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)F 587633779 KXSLTUAVFYZAGA-SNVBAGLBSA-N 315.188 4.096 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1cnco1 587902643 JTGJZVYGBQZVBZ-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF CC1(C)C[C@@H](NC(=O)Nc2ccccc2)c2cc(C#N)ccc21 3779610 ZDCYUKJSHYEXLY-QGZVFWFLSA-N 305.381 4.102 30 1 DIEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O 38958516 UEWVIJOFBJOAGV-LJDSDSDDSA-N 306.490 4.475 30 1 DIEF C[C@@H]1OC(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 139177944 GYZZYPSHTPOCSM-JHXXRYTESA-N 316.441 4.060 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]cc(C=O)c2c1 587907674 RPARYOPLSGFRHJ-UHFFFAOYSA-N 323.779 4.351 30 1 DIEF C=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)C(C)=CC 2356434973 LHZDXRMTFYWFRM-BOUXLOLZSA-N 314.425 4.312 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCC(C)=CCO 2356517829 VWLUMJKLKPQBCX-XFKSJGNHSA-N 306.490 4.475 30 1 DIEF C=C1CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@]3(C)CC1=CC(=O)C=C[C@]12O 2356800788 QGSVHKRYOTXHNO-FVPQRIFUSA-N 312.453 4.211 30 1 DIEF C=CCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12 28526610 WJRBGHXSPIFNBU-RLLQIKCJSA-N 314.425 4.132 30 1 DIEF C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]2C 137037576 ISTBXSFGFOYLTM-RSYQGVQLSA-N 316.441 4.392 30 1 DIEF CCCOc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587279628 YJOOKKQZEBWMEF-UHFFFAOYSA-N 305.333 4.324 30 1 DIEF N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2cccc([N+](=O)[O-])c12 587647480 ZDESUXYBSKUDNC-UHFFFAOYSA-N 317.348 4.494 30 1 DIEF C=CCC[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962698029 CNEKIYQXSUFCHQ-KDOFPFPSSA-N 305.462 4.371 30 1 DIEF CC1=C2[C@H](C[C@H]3[C@]4(CC[C@H]5C(C)(C)CCC[C@]53C)O[C@@H]24)OC1=O 2356398466 SAHDJTNYAFPIDZ-WWTTUOMBSA-N 316.441 4.012 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC1=CCOC1=O 2356401755 NSNMHKUUPKEUIZ-WRWLIDTKSA-N 316.441 4.228 30 1 DIEF CC(C)c1c(OC#CC2CC2)c2cc(Cl)ccc2[nH]c1=O 27027 APGVKHJQRYWIDP-UHFFFAOYSA-N 301.773 4.055 30 1 DIEF C=C[C@@H]1C[C@H](Cc2ccc(OC)c(O)c2)c2c(O)ccc(C)c21 14455063 STCPYLXDQKLKOB-CABCVRRESA-N 310.393 4.414 30 1 DIEF biogenic C=C(C)[C@@H]1CC[C@]2(C)C[C@H](Br)C[C@@H](C)[C@]2(O)C1 14860978 XNOFZVKLWOSSOU-KJWHEZOQSA-N 301.268 4.293 30 1 DIEF biogenic C=C(C)[C@H]1O[C@H]1c1c(OCC=C(C)C)ccc2ccc(=O)oc12 15251231 JPRAVYZSPBYWTM-MJGOQNOKSA-N 312.365 4.154 30 1 DIEF biogenic Cc1[nH]c2ccc(Cl)cc2c1SCC/N=C1\CCCN1C 26404244 COLJJXZUZSECPF-OBGWFSINSA-N 321.877 4.346 30 1 DIEF CCN1B(C(C)(C)C)N(/N=C/C(C)(C)C)B(C(C)(C)C)N1CC 377841280 RZJRGSAHLBDOJZ-XSFVSMFZSA-N 320.143 4.469 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@@](CC[C@H](C(=C)C)[C@@]3(C)CCC(=O)O)(C2)[C@H]1O 473127341 BGSHYYMJPLSLJW-LWFMFQAFSA-N 318.457 4.177 30 1 DIEF C[C@@H](S)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994184 OWFNWYPDJYULDJ-SECBINFHSA-N 307.374 4.143 30 1 DIEF N#CC[C@@]1(c2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587536609 XKSPDSQLLGIREY-IBGZPJMESA-N 323.417 4.401 30 1 DIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2C12CC(F)(F)C2 963199801 YZAJMQIDRPMLNW-GOSISDBHSA-N 324.374 4.434 30 1 DIEF C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCCC(C)(C)[C@H]2CC1 2356335545 CHRNFZZARNTWCF-BWMZKYQQSA-N 300.442 4.189 30 1 DIEF CCCCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@H]1O 2356473492 HIEAMEODUHHHLB-WMZOPIPTSA-N 312.450 4.114 30 1 DIEF C=CC(C)(C)c1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O 14558998 ATYPSCXFVMUEII-ZRDIBKRKSA-N 308.377 4.458 30 1 DIEF CCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1CC 29223093 DYHCWMITYZUGTR-KPKJPENVSA-N 308.377 4.406 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O 64560434 WFORKFWUKJWGDY-FKGFIRTRSA-N 314.425 4.004 30 1 DIEF C=CCO/N=C1/CCCCCCCCCCC(=O)NCCC1 103167557 BDOQBOYIKZFMJF-JZJYNLBNSA-N 308.466 4.356 30 1 DIEF N#CC[C@@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587509245 YXPIFQGPFFSHQR-FQEVSTJZSA-N 309.409 4.373 30 1 DIEF CC1=C[C@@H]2O[C@]2(C(C)(C)O)CC[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356807136 WEJILYNMMKGYDC-RAUXBKROSA-N 320.473 4.299 30 1 DIEF O=C1c2ccccc2N[C@@H](c2ccc(-c3ccccc3F)o2)N1O 36388612 WZXBKNAARVKIMU-QGZVFWFLSA-N 324.311 4.041 30 3 DIEF CCN(CC)c1ccc(/C=N/c2ccc(N(C)C)cc2)c(O)c1 13125582 XCIRRSUVDOJPJO-XSFVSMFZSA-N 311.429 4.055 30 1 DIEF C=CCN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1 13447447 VPEBZCGJOZIELK-KRWDZBQOSA-N 313.828 4.222 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2C[C@@H](O)[C@](C)(CC[C@H]1O)OC2(C)C 138991283 WDMCIXSCWDTWHO-SDMUYATBSA-N 322.489 4.139 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1 197452464 RIQATFSOVFFVRX-JZCOGDJRSA-N 306.490 4.309 30 1 DIEF biogenic C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(C)O[C@H]3C[C@@H]12 238785487 DFVBARBOGQRBPH-SGXOOQGTSA-N 316.441 4.489 30 1 DIEF C=C1[C@H](O)[C@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2C(=O)C[C@H]1C3 2356621290 UZNMRHPFFCKMCN-DVSZMDGPSA-N 302.458 4.125 30 1 DIEF C=C1CCC[C@H](C)CC=C2C(=C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@@H]2O 2356766373 AXCMGKNYSHCRNG-TWRPLCBUSA-N 302.458 4.003 30 1 DIEF CCCCCC(=O)/C=C/[C@H]1O[C@@H]1CCCCCCCC(=O)O 33820443 BJIKXWWZEPAKQC-UEWLMQCVSA-N 310.434 4.275 30 1 DIEF CNCc1cc(C#N)ccc1Oc1ccc(Cl)c(Cl)c1 34052171 ZPJJDPPFWWSPPB-UHFFFAOYSA-N 307.180 4.377 30 1 DIEF Cc1csc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)n1 299825739 FLWWHHDFDQKHRE-GFCCVEGCSA-N 317.435 4.460 30 1 DIEF CC[C@H](S)[C@@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530657 DBPMGQVDXXLQFH-GOPGUHFVSA-N 304.455 4.244 30 1 DIEF C=C1CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@]3(C)CC1=CC(=O)C=C[C@@]12O 2356800790 QGSVHKRYOTXHNO-YWILKZMISA-N 312.453 4.211 30 1 DIEF C=C1CC[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 135872820 WSCIOJNUJRINER-UTBUEMAESA-N 304.474 4.393 30 1 DIEF O=C1C=C2C(=Nc3c2c2c[nH]cc2c2c4c([nH]c32)C=CCC4)CC1 136094497 MOMGJOOXXNAJQZ-UHFFFAOYSA-N 313.360 4.441 30 1 DIEF investigational C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NO)CC[C@@]43C)[C@H]1CC[C@@H]2O 2356306459 CCDNGLFWWXCDAW-QSMSVPEVSA-N 303.446 4.140 30 1 DIEF C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@@]2(C)CCCC(C)(C)[C@H]2CC1 2356335648 CHRNFZZARNTWCF-VZJWBNGJSA-N 300.442 4.189 30 1 DIEF CCCCCCCCC=CC[C@H](OC(C)=O)[C@H](C)NC(C)=O 2356553149 PRVBRHBWWSPESP-YJBOKZPZSA-N 311.466 4.140 30 1 DIEF CC1=CC[C@H](O)[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OCC(C)=C2CC1 2356635352 YCFWYGHHOGCWPB-WCIQWLHISA-N 318.457 4.077 30 1 DIEF CCCCC(=O)/C=C/C=C/C(=O)CCCCCCCC(=O)O 14500207 HRYSXCQQEVMPFB-UTLPMFLDSA-N 308.418 4.243 30 1 DIEF O=C1C(Cl)=C(Sc2ccccc2)C(=O)c2ccccc21 40913793 PZEJBCOFYTWHHX-UHFFFAOYSA-N 300.766 4.308 30 1 DIEF CCCCCCCCCCCC[C@@H]1N[C@H](C(=O)O)CS1 43393883 QXKDYGRKSBTGMS-LSDHHAIUSA-N 301.496 4.413 30 1 DIEF C=CCOc1cccc2c1-c1cc(OC)cc3c1[C@H](C2)N(C)CC3 209431458 DQHOPVHCOMQTNV-SFHVURJKSA-N 321.420 4.012 30 1 DIEF in-vitro C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@](C)(CO)CCC[C@@]21C 238753277 RHHDYRYEKCMQOM-FYQPLNBISA-N 302.458 4.437 30 1 DIEF C=C1CCCC[C@@]23N(C(C)=O)CC[C@@]12c1c(C)cc(C)cc1N3C 1772651386 IDCLCALMQNKGNY-LEWJYISDSA-N 324.468 4.070 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)C1 2356503800 TVYGAJGRAAEXLR-LFGUQSLTSA-N 300.442 4.500 30 1 DIEF C=C[C@](C)(O)CC=C[C@@](C)(O)CCC=C(C)CCC=C(C)CO 2356818653 DUZIISMRFRISNA-PMACEKPBSA-N 322.489 4.066 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1 85774085 OJSKJQFODPKTBT-HUTLCRKWSA-N 304.474 4.085 30 1 DIEF COc1ccc(N=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1 169310728 RBMJSRJUTPNCDO-UHFFFAOYSA-N 319.360 4.276 30 1 DIEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 257561087 VAQFTHFEFSWPGQ-ZKIDJSGLSA-N 306.490 4.475 30 1 DIEF endogenous,in-man N#Cc1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1 587060546 IEAHYEVPRCQLHQ-UHFFFAOYSA-N 320.739 4.410 30 1 DIEF CCCCCc1ncncc1C#Cc1cc(Cl)ccc1OC 587902942 FZAXRARWCXTQNW-UHFFFAOYSA-N 314.816 4.271 30 1 DIEF C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@H]1C3 3872455 WQBNGXOJBVBQKP-GPKIVMKLSA-N 316.441 4.219 30 1 DIEF in-man CCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29242134 ZIZKDDDDUBHGRJ-SOFGYWHQSA-N 310.441 4.003 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12 40405786 PGYRSUFCGXKLPM-LJKAIXQMSA-N 316.441 4.106 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C 45356756 IERFAZQCIAZODG-LCWAXJCOSA-N 306.490 4.475 30 1 DIEF C=C[C@@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](O)C1 215491613 LFBCLTCCUVDZGC-VOSWSFSHSA-N 304.474 4.083 30 1 DIEF C=C(C)CO[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587520938 CMRJTIGMABBRHK-UYAOXDASSA-N 312.409 4.025 30 1 DIEF C#CCOc1ccc(-c2nc3cc(OC(C)C)ccc3[nH]2)cc1 587563050 BUZHNVFSJJGJSU-UHFFFAOYSA-N 306.365 4.029 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(F)c1C=O 587915896 ZWUKUCOOQYBBKR-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356729768 IHXWVVUXBITQBH-JVJLKXRTSA-N 318.457 4.343 30 1 DIEF C#C[C@H](O)CCCCCCC=CC=CC#CCCC[C@@H](O)C=C 2356808700 ZBYBSIUFGLWXSW-SFTDATJTSA-N 314.469 4.154 30 1 DIEF O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccn3)c21 12941981 NIXDVAMVVBWQGY-UHFFFAOYSA-N 324.339 4.114 30 1 DIEF C=C[C@](C)(O)[C@@H]1C[C@H]2C(=CC[C@@H]3C(C)(C)CCC[C@]23C)C(=O)O1 95912114 QOFQWOMFHBNCOY-RQQUZUBOSA-N 318.457 4.018 30 1 DIEF biogenic,in-vitro C[C@H](C#N)[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587506993 PPRCRIPQEYKLOZ-ZUOKHONESA-N 311.425 4.475 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(Cl)c1O 587900856 WKMFPKSQJXGFJU-UHFFFAOYSA-N 323.175 4.116 30 1 DIEF O=C(/C=C/c1cccc2c1OCO2)c1ccccc1C(F)(F)F 653727901 IXCRKBDGSFZTKU-CMDGGOBGSA-N 320.266 4.330 30 1 DIEF C=C[C@]1(CO)CC[C@@]2(C)[C@@H]3CCCC(C)(C)[C@]3(O)CC[C@@H]2C1 2356417858 OGEUNCYACUTGMA-PPLKHSGQSA-N 306.490 4.309 30 1 DIEF C=C[C@]1(C)C=C2C[C@H](O)[C@@H]3C(C)(C)CCC(=O)[C@@]3(C)[C@@H]2CC1 2356472527 AAKIQAHIRCHPFB-FXRFXEHHSA-N 302.458 4.291 30 1 DIEF C=CC[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1 84587353 DNBNPANCNHOPKQ-UHFFFAOYSA-N 301.369 4.364 30 1 DIEF C=CCCCN1CC([C@@H](C)OCCCCc2ccccc2)C1 95578304 VFERHMRMLOFFLV-GOSISDBHSA-N 301.474 4.312 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C=O)[C@@H]4CC[C@@]3(C2)[C@@H]1O 2356617197 UGPWQPGNYXBMQZ-BKFJMFTRSA-N 302.458 4.125 30 1 DIEF Cc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(Cl)cc1)CCO2 17258088 MCFYEZLDJMSGHM-HMMYKYKNSA-N 314.772 4.082 30 1 DIEF Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])c2cccc(C)c2n1 38807217 OZBWVRHWVWEVBQ-YBFXNURJSA-N 320.352 4.206 30 1 DIEF O=C1/C(=C/c2ccccc2)CC[C@H]1C[C@@H]1NCCc2ccccc21 40940349 YYXROAWXBARHDX-LTPRBJCESA-N 317.432 4.326 30 1 DIEF CC(C)C1=CC[C@]2(C)[C@H](O)C[C@@]3(C)C[C@@H]4O[C@]4(C)CC[C@H]3[C@H]12 238739164 CWNPNGTZQQEMPD-QTCMIBMWSA-N 304.474 4.324 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 2356416933 KNZOPMLSEIFABA-XSYGEPLQSA-N 316.441 4.489 30 1 DIEF Cc1ccc2/c(=N\N=C\C=C/c3ccccc3)cc(C)[nH]c2c1 64245706 VPUOKUQSASLHGD-PXAIGCRMSA-N 301.393 4.385 30 1 DIEF CCCCCCCCCCCC[S@](=O)CC[S@@](=O)CC 71296067 YKASBPGSOXRIOV-WOJBJXKFSA-N 322.580 4.425 30 1 DIEF C=C1[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)CC=C(C(C)C)C[C@@H]12 238760471 FUNZMVPIBNOPIO-ZMTOGVCBSA-N 318.457 4.184 30 1 DIEF C#Cc1ccc(F)c([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587465069 ADWZZURNNBOLMO-LJQANCHMSA-N 324.351 4.172 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccnn2C)cc1 587906609 NOGYJHQKBWTDDR-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C=O)cc1C 587915956 XQTOULHQXLBATM-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF N#Cc1ccc(-c2csc(Cc3ccc([N+](=O)[O-])cc3)n2)cc1 587921566 HADDJLLUNHXVBE-UHFFFAOYSA-N 321.361 4.181 30 1 DIEF Cc1c([C@](O)(C2CC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653869516 CYBHECFCNVAAOA-GFCCVEGCSA-N 323.236 4.045 30 1 DIEF O/N=C(\Cc1ccc(F)cc1)c1nc2ccc(Cl)cc2o1 1857641866 GFJMRBBIGBXGDK-CPNJWEJPSA-N 304.708 4.041 30 1 DIEF C=NC(=Cc1ccc(OC)cc1)C(=Cc1ccc(OC)cc1)N=C 2356598887 DSUFFPKJNFNJNM-UHFFFAOYSA-N 320.392 4.487 30 1 DIEF O=C(CCCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CO1 84614950 XTQASXYZQDOBOJ-IBGZPJMESA-N 310.393 4.008 30 1 DIEF CCC(CC)=NNc1nc(-c2ccc(OC)cc2OC)cs1 96923754 SJMVQPRMWUCGRA-UHFFFAOYSA-N 319.430 4.415 30 1 DIEF CCCCCCCCC(=O)OCc1ccc(CCCO)cc1 238762732 PAVXUHQDKUDKPF-UHFFFAOYSA-N 306.446 4.405 30 1 DIEF N#Cc1ccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2c1 586899011 QDNHZVNDIUKDGS-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1)CC2=O 587471095 ZARYYOAEAUEBDW-HXUWFJFHSA-N 321.376 4.119 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(s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c1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587506009 NIKFVTJDRRLLCN-IBGZPJMESA-N 321.351 4.283 30 1 DIEF COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)c1 38193029 CTGCQIZEHQATGZ-YJBOKZPZSA-N 322.408 4.036 30 1 DIEF C=C1CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)O 38820316 POABTCWBKVBFFT-QPFALRLBSA-N 318.457 4.487 30 1 DIEF biogenic,in-vitro O=C1C[C@H](c2ccccc2)OC(O)=C1SCc1ccccc1 100896752 LKBLOKNAYJBBHN-MRXNPFEDSA-N 312.390 4.378 30 1 DIEF C=CCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@@H]2C 137546057 KUUHRTMMUVSFBE-WQTXXOFMSA-N 319.448 4.131 30 1 DIEF C=CCCSC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169343746 QKGNLXOBZKUVAA-KYKMUFIXSA-N 324.486 4.291 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(C)c(C)nc12 587911750 PQDVBJRPLGRDFV-UHFFFAOYSA-N 322.795 4.308 30 1 DIEF N#Cc1ccc2c3c([nH]c2c1)-c1cc(-c2cccnc2)ccc1C3=O 653875539 RIUTWWHRMZIYJN-UHFFFAOYSA-N 321.339 4.313 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)C[C@](C)(CO)[C@H]3CC[C@@H]2C1 2356557105 ALOQUAHOSUFKRA-OKKMPTANSA-N 302.458 4.293 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H]1O 2356610952 DKZUGBXOAOLWAX-JSQCUCEHSA-N 318.457 4.177 30 1 DIEF CCCCCCCC[C@H](C)CCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356638830 SGLNBHHBSFRGQX-GJZGRUSLSA-N 323.477 4.395 30 1 DIEF CC(C)c1cc(C=O)c([C@@H]2CCCC(C)(C)[C@@H]2C=O)cc1O 2356639394 OIHWMCIDCHCBSH-WMLDXEAASA-N 302.414 4.437 30 1 DIEF CC(C)=CCC[C@]1(C)[C@@H]2C(=O)C=C3[C@H](O)CC[C@H](C)[C@]3(C)[C@H]21 263590367 VOSKLYKYTPIRBM-HJCUDVNBSA-N 302.458 4.291 30 3 DIEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4)o3)cc21 3595529 LBJPVPNHTJAPJX-UHFFFAOYSA-N 314.348 4.449 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CC(=O)O[C@@H]1O 14446635 OSIVSEZZEFZSDB-XZANERMPSA-N 318.457 4.367 30 1 DIEF biogenic Cc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1 28646519 ADAKTUVFMINIIZ-UHFFFAOYSA-N 319.795 4.087 30 1 DIEF N#Cc1ccccc1NC(=O)c1cccc2c1C(=O)c1ccccc1-2 34640196 OSWQRKOYVJSDFZ-UHFFFAOYSA-N 324.339 4.022 30 1 DIEF C=CCOc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401777 YIZREZNGWBLUEU-HXUWFJFHSA-N 323.392 4.023 30 1 DIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCC1=CCCC1 587877015 RUUKJLAYEWKTBG-UHFFFAOYSA-N 322.235 4.156 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@@](C)(O)CCC=C(C)CCC=C(C)CC[C@@H]12 2356626981 RGQJGXXQDMYQRO-NSHGMRRFSA-N 318.457 4.472 30 1 DIEF C/C1=C\CC[C@@]2(C)O[C@@H]2/C=C(\C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 169365956 TWVBIVWLBIJJLR-KTRYMCBPSA-N 320.473 4.299 30 1 DIEF C[C@H](C#N)c1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 587187092 CYHWGISSYXOZHN-MRVPVSSYSA-N 300.724 4.044 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cccc(O)c2c1 587909847 AOBUJDQQLNQYMM-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF N#Cc1c(/N=C/c2c[nH]c3ncccc23)sc2c1CCCC2 653859613 VQUMYKORJOLLHR-UFFVCSGVSA-N 306.394 4.125 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@@H]2C1 2356582140 CCMQQNVLGMWUBD-XXLPHERBSA-N 304.474 4.083 30 1 DIEF CCC=CC[C@@H]1O[C@H]1C=CC(=O)CCCCCCCC(=O)O 2356781959 CDAFZIZCSMXWHY-IRXDYDNUSA-N 308.418 4.051 30 1 DIEF C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CCc1ccc2c(c1)C(=O)C=CC2=O 13407873 MASRYVQKFOORHS-YPENRWOSSA-N 324.420 4.196 30 1 DIEF biogenic C=C(CC/C=C(\C)CO)[C@H](O)CC/C(C)=C/CC/C(C)=C/CO 14654965 SLESHBGGKCSEJE-AGGYWFJOSA-N 322.489 4.068 30 1 DIEF C=CC(C)(C)c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O 28476400 NEJVRXDDUBEOMA-UHFFFAOYSA-N 322.360 4.335 30 1 DIEF CCCCCCCCCC(=O)CC(=O)c1c(O)cc(O)cc1O 102949083 VWQIMTPOWSXEQL-UHFFFAOYSA-N 322.401 4.086 30 1 DIEF C=C1CO[C@H]2/C=C(/C)CC[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@]12O 169347836 LLQFTUZILJEPRG-URPCTRNXSA-N 318.457 4.077 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(CO)[C@@H]3CC[C@]12C 255220835 JDQKYJMDLPQIBX-CGUBOJCUSA-N 312.453 4.069 30 1 DIEF O=CCCc1cccc(-c2cc3c4c(cccc4n2)CC3)c1F 587210301 NMQWOURZCASISB-UHFFFAOYSA-N 305.352 4.271 30 1 DIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2cc(C)ccc21 1857613924 QTKHVRDVEIDZEA-UHFFFAOYSA-N 315.413 4.369 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1 2356607177 CDNSKXXBCOMGFS-SOUCHZLYSA-N 316.441 4.228 30 1 DIEF C/C(=N\Nc1nc2ccccc2o1)c1ccc2ccccc2n1 5831265 CBBXHKJWAJOIPF-CIAFOILYSA-N 302.337 4.212 30 1 DIEF COc1ccc(/N=C(/c2ccccc2)n2nc(C)cc2C)cc1 29318100 BNRBNIQBXJGLNI-VXPUYCOJSA-N 305.381 4.135 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@]1(O)C3 100780509 QFVOYBUQQBFCRH-YSDUZXLGSA-N 318.457 4.155 30 1 DIEF endogenous,in-man C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 139361227 TWQIAJPCUCIDQX-MGFONVBGSA-N 316.441 4.385 30 1 DIEF endogenous,in-man C=C[C@]1(C)CC[C@@]2(C)[C@H](CC(=O)O)[C@](C)(C(C)=O)CC[C@@H]2C1 238735677 ZWZOZRNYABZXCN-SIZVQLJJSA-N 306.446 4.465 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(C=O)ccnc12 587911833 SXYZCHJPTMRBOA-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF C=CCC(C)(C)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587954284 MZOLNBJNPVNOFK-UHFFFAOYSA-N 306.413 4.248 30 1 DIEF CC1=C2C[C@H]3C[C@H](CO)[C@H](C4CCCC4)[C@@]2(CC1=O)C3(C)C 2356774925 FEGGHORGSXOFME-OHRYMORCSA-N 302.458 4.127 30 1 DIEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 13651845 GJUHUIXJLZINMA-MJCUULBUSA-N 310.437 4.003 30 1 DIEF C=C[C@@](C)(O)CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1CCC(C)=O 85852465 MIBOQXYKXXXWCG-NSISKUIASA-N 322.489 4.475 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2C3=CC=CC(C)(C)O[C@H]3O[C@H](O)[C@@H]12 146201052 AZNWMLNRLJCFPZ-FRXANULXSA-N 316.441 4.261 30 1 DIEF CC(C)Oc1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587190431 IXJYVRBTDRSVAS-ZDUSSCGKSA-N 321.380 4.362 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc4ccccc4c3N)nc2c1 587254074 KXYXRDODRLFGSD-UHFFFAOYSA-N 318.767 4.490 30 1 DIEF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N 587504766 LGBOKJDMXUTCCV-FQEVSTJZSA-N 317.388 4.452 30 1 DIEF C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC[C@H]3O[C@]132 1857602511 ZYNHOTRIAFYGRK-CXANFOAXSA-N 302.458 4.366 30 1 DIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)CO 2356498634 YWQXLXJRRXQFAE-MBOZVWFJSA-N 318.457 4.345 30 1 DIEF O=C1/C(=C/c2ccccc2)CC[C@@H]1C[C@@H]1NCCc2ccccc21 40940347 YYXROAWXBARHDX-KSHLTGEWSA-N 317.432 4.326 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)C[C@@H](O)C[C@]3(C)[C@H]2CC1 70454973 KLZNBERWPKTMAP-MYOQPVCSSA-N 318.457 4.177 30 1 DIEF biogenic,in-vitro C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356391929 IQPNZLYVKOVQGH-GWXLLEQUSA-N 314.469 4.291 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@H]21 2356521292 RBFHXGJDBIWRPR-YECZKDOJSA-N 316.441 4.036 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@](O)(C(C)C)CC[C@@]2(C)O[C@H]2CC1 2356800441 QBPXMGYIPZAOPC-VNTMZGSJSA-N 322.489 4.139 30 1 DIEF C[C@@H]1COC2=C1C(=O)C(O)=C1C2=CC=C2C(C)(C)CCC[C@]21C 15161462 BSYAFKNFPLZUGV-BIBXISHDSA-N 312.409 4.384 30 1 DIEF biogenic CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@]1(C)O[C@@H]13 100782558 SVKMTDSTFGJBCS-WPFKDMGESA-N 302.458 4.366 30 1 DIEF endogenous,in-man CC=C(C)C(=O)O[C@@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356752754 OFSBFWXBNNYYOG-ZDUSSCGKSA-N 302.370 4.112 30 1 DIEF CC1(C)CCc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2O1 2356781343 IHXFKGYLEMDOHV-UHFFFAOYSA-N 324.376 4.098 30 1 DIEF CC(C)C1=CC2=CC(=O)[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 2356798603 SRNCVROELGQOTC-OJAHFUOMSA-N 302.458 4.293 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C=O 15256205 ZCTUNYRXJKLWPY-DVIXLVCNSA-N 316.441 4.075 30 1 DIEF endogenous,in-man C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/CCOC1=O 35788244 DQAZJGGZYKKLBE-BUQHEHKCSA-N 316.441 4.228 30 1 DIEF CC1=C2C(=O)O[C@@]1(C)C(C)(C)/C=C(/C)C(=O)/C(C)=C\C[C@H]2C 238783836 MEJGNYFHVOZJTH-LIEGBMEUSA-N 302.414 4.146 30 1 DIEF CCN(CC)c1c(F)c(C#N)c2c(c1C#N)Oc1ccccc1O2 1772605407 CKFPNVSNHDEXID-UHFFFAOYSA-N 323.327 4.313 30 1 DIEF C=C(C)C1CCC(COC(=O)C=Cc2ccc(O)c(O)c2)CC1 2356560494 SSVXLIRLGPMWSL-UHFFFAOYSA-N 316.397 4.037 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1C=CC(C)=CCO 2356706486 HGAFUQPTQYWBDD-LCLWPZTBSA-N 318.457 4.345 30 1 DIEF CC(C)Nc1nc(Nc2ccc(C#N)cc2)c2sccc2n1 61905417 ZKPGEHQRJFEZQL-UHFFFAOYSA-N 309.398 4.127 30 3 DIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccsc1 431797 SYJWDLHZPHYXKU-YIQZXQSLSA-N 317.410 4.119 30 1 DIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C2)[C@H]1O 5706475 GVGJRXSJJHLPGZ-OHRRTRFSSA-N 318.457 4.011 30 1 DIEF in-man CC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(O)=CC3=O)O1 5854149 LCORMMZDCPNNTG-HXUWFJFHSA-N 324.376 4.418 30 1 DIEF biogenic C=C[C@@](C)(O)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C 85992112 JUENCELUXPMFLV-RAUXBKROSA-N 306.490 4.475 30 1 DIEF C[C@]1(CO)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31 238736321 YGFBAYGZACDVJQ-WHLNWLGISA-N 304.474 4.159 30 1 DIEF Cc1ccc2c(=NN=Cc3ccc(Cl)cc3)cc(C)[nH]c2c1 299807611 KITKBKAPZFQFKQ-UHFFFAOYSA-N 309.800 4.373 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@H]1C3 299838985 PEUNHTSHSYXJKN-NRVHICEFSA-N 302.458 4.125 30 1 DIEF CCc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1CC 586878135 AFGCGWWVKFHBRT-UHFFFAOYSA-N 310.788 4.275 30 1 DIEF C=C1CCC[C@]2(C)[C@H](O)C=C3[C@](C)(CC[C@@]3(O)C(C)C)C[C@H]12 2356699737 HSBPGFOUOKDOMN-RACLHMPKSA-N 304.474 4.227 30 1 DIEF CC1(C)C2=C(C=Nc3ccccc3)C[C@H](O)CN2c2ccccc21 2356745956 GMZNFWJACWWJFX-KRWDZBQOSA-N 318.420 4.205 30 1 DIEF CC(C)=CC(=O)C/C(C)=C\COc1ccc2ccc(=O)oc2c1 206219751 JONVYPGHELSEDP-ZSOIEALJSA-N 312.365 4.044 30 1 DIEF C/C=C/C=C/C#C/C=C/C=C/CCCCC(=O)CCOC(C)=O 238741429 TUKQCXFKPBANNM-ZRIKKMCISA-N 314.425 4.317 30 1 DIEF C=C(C(=O)O)[C@@H]1CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1 238778734 BOCKRMDQPRIWIX-ZHKLBRLOSA-N 318.457 4.177 30 1 DIEF C#CCC1(c2nc3cc(Cl)c(Cl)nc3[nH]2)CCCCC1 586877619 HJFYIJZXWCFVJV-UHFFFAOYSA-N 308.212 4.490 30 1 DIEF C=C1[C@H]2CC(C(C)C)=CC[C@@]2(C)[C@@H](OC(=O)C(C)=CC)C[C@H]1O 2356380415 FUNZMVPIBNOPIO-FTEYMNFISA-N 318.457 4.184 30 1 DIEF C=C1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@@]12C 2356412538 SPVICFWCEKFWAW-HYJFEMIMSA-N 302.458 4.293 30 1 DIEF CC(O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 2356788604 CEJLVZUPNMHNAY-WXRFYESLSA-N 304.430 4.219 30 1 DIEF O=C(O)c1ccccc1O/N=C/c1c(Cl)cccc1Cl 13610952 IEGZVRQCCVKKRP-CAOOACKPSA-N 310.136 4.105 30 1 DIEF COc1cc2c3c(c1)O[C@](C)(c1cccc(N=[N+]=[N-])c1)[C@@H](C2)C3=O 587431189 CRCWQLKQHVMYRE-KBXCAEBGSA-N 321.336 4.300 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O 14656457 BXDBZZUQTQKCEI-XWIHJEQYSA-N 304.474 4.083 30 1 DIEF endogenous,in-man O/N=C\c1ccc(-c2cncc(-c3ccc(/C=N/O)cc3)c2)cc1 26259928 ZEOXYKBCRZSTDN-PANSPLHPSA-N 317.348 4.032 30 1 DIEF CCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 45357098 KMBCOEXQZPCFIB-XDHOZWIPSA-N 316.332 4.197 30 1 DIEF O=C(CCCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1 84605296 ZFBCBALKAKGXMN-HXUWFJFHSA-N 324.420 4.399 30 1 DIEF C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 222513124 ZISHFWZBVQMZHG-UHFFFAOYSA-N 304.345 4.252 30 1 DIEF Cc1ccoc1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587501393 CMOJKBXIKSZPMA-FQEVSTJZSA-N 321.376 4.241 30 1 DIEF CCOCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901778 SAGLBHOLBIEWAH-UHFFFAOYSA-N 300.785 4.285 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@@H]1O 2356562881 HTUPTVDNBWCUJL-DCFGKBGTSA-N 302.458 4.291 30 1 DIEF CN(C(=O)C1(c2ccccc2)CCCC1)c1cccc(C#N)c1 49034591 IVKKPKBGLPHFHX-UHFFFAOYSA-N 304.393 4.033 30 1 DIEF Cc1ccc([C@H]2CCC3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172273 UFCBJFWVUJHBPA-QGZVFWFLSA-N 304.345 4.023 30 1 DIEF N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587501581 CDHGIKKBLJJMRW-IBGZPJMESA-N 321.351 4.283 30 1 DIEF CC#CCCCCCCCc1nc2cc(OC)cc(OC)c2[nH]1 587956412 AJNYERPJVSTRKJ-UHFFFAOYSA-N 314.429 4.487 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 71928306 CLGDBTZPPRVUII-DSJDWBEOSA-N 306.490 4.473 30 3 DIEF in-vitro C[C@@H](CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NO 13474416 VSEXDTYSTAQUCL-AWEZNQCLSA-N 313.397 4.115 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C/C=C/[C@](C)(O)CC[C@@H]12 45285064 KJXGGBUBHZLVAV-FTHBWNQNSA-N 316.441 4.248 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)C3=CC[C@@H](O)C(C)(C)[C@H]3[C@@H](O)C[C@@H]2C1 238775387 CCMQQNVLGMWUBD-UECWLLBXSA-N 304.474 4.083 30 1 DIEF C[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253669674 GZSCFURMBHMSCE-YQXKPXMMSA-N 300.442 4.333 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC(C)(C)O2 587909505 YCIZNCOEEUKGDS-UHFFFAOYSA-N 314.768 4.256 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2[C@@]2(O)OCC3=C2CC[C@H](C)[C@@]3(C)CC1 2356490580 OGWUAOXLICPHRC-ZQOVORKSSA-N 318.457 4.116 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1C=CC1=CCOC1=O 2356530268 KTDQCVXTCDFYFT-JXXFODFXSA-N 314.425 4.004 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H](O)[C@@]32CO2)C1 2356642346 DNWOEBSKFPAKBW-BVMALAMASA-N 304.474 4.325 30 1 DIEF CCCCCn1c(=O)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21 28464930 GASIXBXBRGROOP-UHFFFAOYSA-N 323.371 4.198 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(CO)CC[C@@H](O)[C@@]23C)C1 95913322 UHNMVCWNKMIXPZ-PJBUMPDVSA-N 304.474 4.085 30 1 DIEF biogenic,in-vitro C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1=O 140294073 OSJWMAZWNQTCBI-RJOXDYJBSA-N 320.473 4.037 30 1 DIEF CCc1nc2cc(C#N)ccc2n1CCCCOc1ccccc1 473247249 CHPLNOUOLAGTIN-UHFFFAOYSA-N 319.408 4.330 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2ccc3ncccc3c2[nH]1 587067060 LNXHXXNNQDPGGC-UHFFFAOYSA-N 317.779 4.473 30 1 DIEF CCc1cc(OC)ccc1C#Cc1cc(Cl)ccc1OC 587901118 WCUYVUQOQGRNRE-UHFFFAOYSA-N 300.785 4.319 30 1 DIEF N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCC2)C(=O)N3)c1 26396 SIVWNWQUUDHRMU-UHFFFAOYSA-N 306.340 4.128 30 1 DIEF C=C(C)[C@H]1CC=C(C)[C@](O)([C@@]2(O)C[C@H](C(=C)C)CC=C2C)C1 5757650 WPQAOGZTDKTBHI-FGYAAKKASA-N 302.458 4.313 30 1 DIEF CC1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O 14619740 MOSHRBDKOZMXHA-YLJYHZDGSA-N 316.441 4.372 30 1 DIEF biogenic CC(=O)c1cc(OCc2ccccc2)ccc1OCCCC#N 28223901 ITUVLOPVFYQUKT-UHFFFAOYSA-N 309.365 4.151 30 1 DIEF C[C@]12CCC(=O)C(O)=C1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CCC[C@H]12 36289392 DVVYOMPMEOUSAP-PBAGJPEZSA-N 316.441 4.363 30 1 DIEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O 49112334 KTDQCVXTCDFYFT-GXYXAFEBSA-N 314.425 4.004 30 1 DIEF CCCCCCC[C@@H](O)[C@H](O)CCCCCCCCC(=O)O 102183474 YJVZPARIUKDPFS-IAGOWNOFSA-N 316.482 4.274 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 238759344 WQBNGXOJBVBQKP-BEYYYLICSA-N 316.441 4.219 30 1 DIEF CCCCCCCCCCC[N+](C)(C)[B@H-](Br)C#N 299809677 MKYDQNPZCULRHC-HNNXBMFYSA-N 317.124 4.272 30 1 DIEF C[C@H](C#N)c1cccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587189076 YFBYXDFPKXTFED-SSDOTTSWSA-N 319.261 4.413 30 1 DIEF N#Cc1c(-c2ccc3ncccc3c2)[nH]c2cc([N+](=O)[O-])ccc12 587649063 OWHLDAWANPQYEN-UHFFFAOYSA-N 314.304 4.163 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2c(Cl)c[nH]c2c1 587910048 IQNTYUYSCWWUFO-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]21 2356316684 HZWZHWTZLZZBFF-FWGLCMTJSA-N 302.458 4.125 30 1 DIEF C=C(CCC=C(C)[C@@H](O)CC=C(C)C)[C@H](O)CCC(C)=CCO 2356523353 OWUDIDPKJUCMTM-VQTJNVASSA-N 322.489 4.066 30 1 DIEF N#Cc1c(Oc2ccccc2)sc(C(=O)c2ccccc2)c1N 13556994 RWAXTOFWDUXHHL-UHFFFAOYSA-N 320.373 4.225 30 1 DIEF CCCCCCCCCC[S@@](=O)CC(=O)C(F)(F)F 36079989 PWWCYKIIRMNUAY-IBGZPJMESA-N 300.386 4.007 30 1 DIEF in-vivo C=C(C)COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1 64504090 ZICROGYUXSAIFA-VQHVLOKHSA-N 313.309 4.039 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253688757 KIUNBUZCKHWNHF-XTBHHOAESA-N 318.482 4.345 30 1 DIEF C#CCOc1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 587563795 KRODHNPFKHPGBU-UHFFFAOYSA-N 316.282 4.261 30 1 DIEF C=CCC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813565 PCCFOXBJGVJNMP-ZUZCIYMTSA-N 312.226 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ccc(C=O)nc2c1 587907681 RTJIFCZTSMBOMN-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF Cc1c(Br)ccc2nc(C#Cc3ccccc3)[nH]c12 587953929 XKCVKEILECUQRJ-UHFFFAOYSA-N 311.182 4.034 30 1 DIEF C=C(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 2356421154 AXKQOCLPWRXCRI-LCLWPZTBSA-N 314.425 4.306 30 1 DIEF C=C[C@@]1(C)C[C@@H]2CC[C@]3(C)C(C)=CC(=O)C[C@@H]3[C@]2(C)C[C@@H]1O 1642370 VAINSGCEOCFOIZ-JUAFXFSUSA-N 302.458 4.291 30 1 DIEF c1ccc2c(c1)C(=NCCN1CCCC1)c1ccccc1[C@@H]1C[C@@H]21 27076438 FAZODRLCDPTPLQ-SFTDATJTSA-N 316.448 4.204 30 1 DIEF N#Cc1ccc(Nc2cccc(-c3cnc4ccccn34)n2)cc1 29044452 UNIZCYPSUZROOE-UHFFFAOYSA-N 311.348 4.012 30 1 DIEF CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)[C@@H](CCCC)O1 43131969 BQYVBCJENILKAK-ISVCHFOKSA-N 321.461 4.409 30 1 DIEF in-vivo N#Cc1c(-c2ccc(Br)o2)[nH]c2cccc(F)c12 587632828 RPPWFFOHZCGSQR-UHFFFAOYSA-N 305.106 4.201 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H]1CCCN1 587902204 AJUZSPNOTXDLPW-GOSISDBHSA-N 311.812 4.173 30 1 DIEF N#Cc1ccc(-c2csc(/C=C(/N)c3ccccc3)n2)cc1 587921576 HTCSVPNVYIFJSA-MHWRWJLKSA-N 303.390 4.139 30 1 DIEF C=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(OCC)cc1)O2 1857651503 AFOHHVPPCYWRPI-SFHVURJKSA-N 324.376 4.226 30 1 DIEF C=C[C@]1(C)CC[C@H]([C@H](C)C[C@H](O)[C@@H](O)C(=C)C)C[C@@H]1C(=C)C 2356458210 JGLSAPWNVWXVEV-XHYRXIGBSA-N 306.490 4.495 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(CO)=C\C[C@H]12 169370279 KXVIJXIRUBWYDB-CEPWMXKUSA-N 316.441 4.250 30 1 DIEF C=C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 253634083 ARRQBDZYCGGZAB-HYANHJBRSA-N 312.453 4.500 30 1 DIEF C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)C1=O 653745744 PYPSAVKTNHEYCG-GIYDNNGJSA-N 302.458 4.435 30 1 DIEF CC1=CC(=O)[C@]2(C)CC[C@](C)(CCC(=O)C(C)C)C(=O)[C@@H]2CC1 2356852269 QORCSYCSEDDCTG-RYGJVYDSSA-N 318.457 4.293 30 1 DIEF CCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)[C@@H](CCCC)O1 28974124 NHCONVHYGAHXRU-ICTKWWEQSA-N 307.434 4.019 30 1 DIEF Oc1oc(-c2cccc3ccccc23)nc1C=Nc1nccs1 299872445 UCBHOCLIUFCGGG-UHFFFAOYSA-N 321.361 4.408 30 1 DIEF aggregator COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(F)c1N 587915850 XTJWSICKIZZFTO-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF C=CCN1C(=O)C(C)(C)Sc2ccc(C(F)(F)F)cc21 13525501 MMBHDUWNCQUNFJ-UHFFFAOYSA-N 301.333 4.109 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1CC3=O 28537254 CLDFJAHUCRFIDS-WJJKDBDQSA-N 300.442 4.333 30 1 DIEF C[n+]1c(C#CC2CCCCC2)cccc1C#CC1CCCCC1 95583223 UZAQXCMNQMXFBY-UHFFFAOYSA-N 306.473 4.375 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2[C@H](O)C1 96927017 NOMCEPDYZFZNLH-KWVJBRQOSA-N 304.474 4.083 30 1 DIEF C[C@]1(c2cccc(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587503812 ILIQRWRUPSCWHL-OAQYLSRUSA-N 317.388 4.318 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@@H]2CCC=C(C)CO 2356453778 LNLQRIXGNMRQCA-IPMKNSEASA-N 318.457 4.187 30 1 DIEF CC1=CCCC(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@@H]2CCC(C)=CCC1 2356804567 ZGAZCBMAGKPFFL-WSTZPKSXSA-N 316.441 4.490 30 1 DIEF COc1c(C)c(C)c(C#N)c(Cl)c1C/C=C(\C)CCC(=O)O 13759767 UOMGFDOFBWDAOG-BJMVGYQFSA-N 321.804 4.191 30 1 DIEF COc1cccc(OC)c1C(=O)/C=C\c1ccc(Cl)cc1 27553425 CFNNDLXZAIHCFK-FLIBITNWSA-N 302.757 4.253 30 1 DIEF C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12 49115288 LMMZVHYQOQHVCE-DQIJQRSUSA-N 302.458 4.435 30 1 DIEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](NCc4ccccc4)C3)c2c1 64436418 BQENGMFJJUYDFE-QZTJIDSGSA-N 315.420 4.465 30 1 DIEF C=CC(C)(C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1F 103199041 SKAVZHLFDFYTEA-ZWNOBZJWSA-N 308.784 4.008 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C(F)F)[C@H]1CCC2=O 261070996 ACUQDKXLALFOFQ-FJWRHQQOSA-N 322.395 4.333 30 1 DIEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1O 299835524 WXZSOTGVXHKISE-CYBMUJFWSA-N 312.390 4.401 30 1 DIEF N#Cc1c(-c2c[nH]c3cc(F)ccc23)[nH]c2c(C(=O)O)cccc12 587637703 GLVQJWSVXFETCB-UHFFFAOYSA-N 319.295 4.025 30 1 DIEF O=CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)O 15193853 IFXZTEDNTDVDPL-IAGOWNOFSA-N 312.450 4.499 30 1 DIEF biogenic C=CCCSC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 36190238 QKGNLXOBZKUVAA-SFMAZPLFSA-N 324.486 4.291 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@](C)(CO)C[C@H](O)C[C@]32C)C1 238745497 CWHWRJASMRAQPD-GXUNQHPWSA-N 304.474 4.085 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)O[C@H]1O 238746019 RIEXSTWCSGUYGI-CIWUYKSXSA-N 318.457 4.367 30 1 DIEF C#C[C@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O 587100339 GSTRNLJSRYRGPS-AWEZNQCLSA-N 323.395 4.493 30 1 DIEF N#Cc1ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1 587174401 JPKZDWUFIUPPPP-UHFFFAOYSA-N 310.719 4.375 30 1 DIEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1 2356359838 UAPDNZOJLOTHKM-LTFPLMDUSA-N 306.490 4.451 30 1 DIEF CC1(C)C=Cc2c(ccc(C(=O)/C=C\c3ccccc3)c2O)O1 31749829 UEXPKLJRGIWQBF-NTMALXAHSA-N 306.361 4.473 30 1 DIEF Cc1c/c(=N\N=C/c2ccc(Cl)cc2)c2cccc(C)c2[nH]1 64298246 TVWWIDHKBMYHDW-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C/C=C/[C@](C)(O)CC[C@@H]12 195216759 KJXGGBUBHZLVAV-YJJXFNMGSA-N 316.441 4.248 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(CC#N)c2c1 587907654 QWYXCFTXJSAOPN-UHFFFAOYSA-N 320.779 4.296 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)C[C@H](O)[C@@]2(C)O[C@H]2CC1 2356443828 AIAZQWPYYSEAAV-UHZRXMQZSA-N 320.473 4.155 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C 14450337 NKTAEKGPSITXNF-LLYILUEJSA-N 316.441 4.392 30 1 DIEF biogenic CN1[C@@H]2CC[C@@H]1CC(=NOC1c3ccccc3-c3ccccc31)C2 101992732 KRXCAZPLEGVNIT-HZPDHXFCSA-N 318.420 4.386 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)c(C#N)c1 587915913 VSUMFXKTDUGNRA-UHFFFAOYSA-N 320.150 4.413 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@H]2C[C@@H]1CC3=O 1772617779 RHFPOIFDOFJBTB-DIZUZXFTSA-N 302.458 4.125 30 1 DIEF CC1(C)CCc2cc3c(cc2N1)N[C@H](C#N)C=C3C(F)(F)F 1857548588 MYOJSDYCLRRKBG-JTQLQIEISA-N 307.319 4.087 30 1 DIEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H]1OC1(C)C 13374341 KJDXYWIMMJVFLH-RTGRKSDTSA-N 314.381 4.076 30 1 DIEF C[C@@H](NC(=O)[C@@H](C#N)C1CCCCC1)c1ccc(Cl)cc1 103167218 GKHCCDVHRRFQCU-WBMJQRKESA-N 304.821 4.237 30 1 DIEF CC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccs1 1772575138 NGDRIRDAZHSKHQ-FUGURDJDSA-N 313.426 4.163 30 1 DIEF CC1(C)O[C@H]1CC[C@@]1(C)CC[C@@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21 2356379239 MCWVOWAWZDPFLF-IMDGIPCPSA-N 322.489 4.069 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=C[C@@H](O)OC1=O 2356517631 PMONONMIPQPEHV-PDOICOKGSA-N 316.441 4.143 30 1 DIEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@@]21C 14453071 LQSTWTAHSWFLMM-LLSQANQASA-N 314.381 4.307 30 1 DIEF biogenic CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C#N)cc1 95586838 PJJJUUWAPWJXTK-IUXPMGMMSA-N 319.335 4.500 30 1 DIEF C[C@H](NC(=O)[C@@H](C#N)C1CCCCC1)c1ccc(Cl)cc1 103167215 GKHCCDVHRRFQCU-LRDDRELGSA-N 304.821 4.237 30 1 DIEF C=CCOc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl 103207188 XGFWSJZLIKIRGM-UHFFFAOYSA-N 321.779 4.261 30 1 DIEF COC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@]2(C)CCC1=O 253684167 JYMVNNNTLDUEBG-QUUXKOAQSA-N 316.441 4.062 30 1 DIEF CCCCCCCC(=O)NCCCc1nc2ccc(F)cc2[nH]1 587228646 VPYFUDMJJHFDOO-UHFFFAOYSA-N 319.424 4.111 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1Cl 587899620 BEKKTGTVTRVAPF-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(C)cc1C(=O)O 587900046 GNHIVKFULHUCEQ-UHFFFAOYSA-N 314.768 4.063 30 1 DIEF Fc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(F)c1 1857610411 ANHVBBGBJUVDKT-LPYMAVHISA-N 314.379 4.048 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@@H]2[C@@H]1CC[C@H]1C(C)(C)C(=O)CC[C@]21C 2356582098 VINLDSTZNWURGA-XFEYQPKCSA-N 302.458 4.149 30 1 DIEF C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=Cc1ccoc1 2356686122 SYQKBFKTJJPSSR-CBNQQXHVSA-N 316.441 4.033 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C 2356763846 VBJNSFFFEBGPIC-COWJDMPJSA-N 318.501 4.165 30 1 DIEF CC(C)=CCC[C@@]1(C)[C@@H]2CC[C@]3(CO3)[C@@H]3CC[C@](C)(O)[C@H]3[C@@H]21 34531466 XNEWQZPGEXTZRR-PHJNVHRLSA-N 304.474 4.325 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc4c(c3O)CCCC4)nc2c1 586897732 IMWYRYIUGZQPOH-UHFFFAOYSA-N 323.783 4.339 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1 587090417 QBKPXKUVRDTDLI-SECBINFHSA-N 312.053 4.011 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(O)cc2c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c1cccc(Br)c1)c1ccccc1O 5549051 DCFATOGKCNMAAI-CMDGGOBGSA-N 303.155 4.051 30 1 DIEF CCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 44138152 JDNFQRFJSSIOBA-UHFFFAOYSA-N 302.418 4.038 30 1 DIEF Cc1ccc2[nH]c(C)c/c(=N\N=C\C=C/c3ccccc3)c2c1 48307257 JJJUFNIFXKHFBQ-PXAIGCRMSA-N 301.393 4.385 30 1 DIEF O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N/c1ccccc1O 101855301 CXEXFLXKRWKTLR-MQMKENTISA-N 307.349 4.053 30 1 DIEF COc1cccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)c1 164223267 KCHOEMZGTDXXEK-KPKJPENVSA-N 303.361 4.382 30 1 DIEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)[C@H](S)CC)CC2=O 587493130 QTRSSLUNQQPOMZ-HPEXNQPKSA-N 308.443 4.023 30 1 DIEF C=C1CCC[C@]2(C)CC[C@H](C(=CC=CC(C)(C)O)CO)C[C@@H]12 2356578069 CKUKHGMNIYJQQE-XKGZKEIXSA-N 304.474 4.395 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H](C(C)=O)C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356700589 ULKUFLHRMKTVMM-ICBNADEASA-N 318.457 4.328 30 1 DIEF CC(=O)c1cc(C(=O)C=C(C)C)c2oc(C(C)(C)O)cc2c1 13306493 ZECJSBAJIZYAJY-UHFFFAOYSA-N 300.354 4.012 30 1 DIEF biogenic Cc1ccc2/c(=N\N=C/C=C\c3ccccc3)cc(C)[nH]c2c1 64245705 VPUOKUQSASLHGD-XNUQNZKJSA-N 301.393 4.385 30 1 DIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@@H]1OC(=O)/C(C)=C\C 238760938 XUECAAQFUXYSPL-JCDQRVKFSA-N 318.457 4.424 30 1 DIEF C[C@H](SCc1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586964447 ZUMWTJCRPMWXAF-LBPRGKRZSA-N 318.405 4.301 30 1 DIEF C[C@H]1CCc2sc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2C1 587034323 SIZCUSGSDACJEU-JTQLQIEISA-N 318.405 4.160 30 1 DIEF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1Cc1ccc(CC=O)cc1 963257092 GZQNIRNJNUXAAJ-JTSKRJEESA-N 321.464 4.368 30 1 DIEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@@H]1C[C@]2(C)C[C@H](O)C=C(C)C 2356626941 QEFUIYPZZDZRMH-UEDWAMCQSA-N 304.474 4.393 30 1 DIEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CCO 34397752 GTFBHNPCFFFQRW-CBQIQWOPSA-N 314.469 4.293 30 1 DIEF C[C@@]12CCC[C@@H]1[C@H]1C/C(=N\O)C3=CC(=O)CC[C@]3(C)[C@H]1CC2 253635758 CEHQPEYHSQCFJE-KTBHQKFUSA-N 301.430 4.349 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1C)CCCN2 587907213 HBEWSADYXVJVRH-UHFFFAOYSA-N 311.812 4.415 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(C)c1F 587915976 YNUDVSONZVQGOT-UHFFFAOYSA-N 310.702 4.474 30 1 DIEF C=CCC(C)(C)c1nc2c(Cl)c(Br)cnc2[nH]1 587954202 IEDNOTQYEHTFEA-UHFFFAOYSA-N 314.614 4.228 30 1 DIEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)O[C@@H]2CC=C2CO[C@H](O)[C@@H]21 2356465224 KNLLXERQHPCIRN-XVAUXIKLSA-N 320.473 4.218 30 1 DIEF C=C(C)C1=CC[C@]2(C)[C@H](OC(=O)C(C)=CC)CC[C@](C)(O)[C@@H]2C1 2356645616 XMDMEQOAZQBUBL-JYBIWHBTSA-N 318.457 4.328 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)C)COC(=O)[C@@H]12 2356752867 ZJQYRRZFSHKBMH-DOADOZAASA-N 316.441 4.202 30 1 DIEF CC(C)(C)C(=O)O[C@]12/C(=N/O)CCCCC[C@@H]1c1ccccc12 5847390 FFIHQHHTIKBKEV-SIFFBICFSA-N 315.413 4.363 30 1 DIEF Cc1ccc(-c2nnc(O)c(C#N)c2-c2ccc(C)cc2)cc1 17174697 XUJIGBQTLGXGRD-UHFFFAOYSA-N 301.349 4.005 30 1 DIEF Cc1n[nH]c2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c12 40405714 VXGYYFMKSYJDOH-UHFFFAOYSA-N 308.728 4.060 30 1 DIEF CCCCCCCCCCC#Cc1cc2cn(C)c(=O)nc2o1 44032256 HBEGXJYPULKAEU-UHFFFAOYSA-N 314.429 4.409 30 1 DIEF COc1ccc(-c2csc(N/N=C3/CCC[C@H]3C)n2)cc1 137503430 UDOXABRTBCCPHL-GMVXBXSFSA-N 301.415 4.407 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12 140380797 DFVBARBOGQRBPH-BVLQWSETSA-N 316.441 4.489 30 1 DIEF CC1=C2C(=O)O[C@@]1(C)C(C)(C)/C=C(/C)C(=O)/C(C)=C\[C@H](C)[C@H]2C 238778519 QZHGCEIGJUJDEN-KPMDEPFDSA-N 316.441 4.392 30 1 DIEF C=CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 27552362 XPMREIUZVYZGQY-VZUCSPMQSA-N 324.376 4.165 30 1 DIEF COc1ccc2c(=NN=C/C=C/c3ccccc3)cc(C)[nH]c2c1 299807662 MPWVBYKIQPIQPR-LHQULTAUSA-N 317.392 4.085 30 1 DIEF COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CCCC#N)CC3 299822849 PTLXAESCXBNCJH-GIVPXCGWSA-N 324.468 4.057 30 1 DIEF CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@H]12 2356664384 SEVCXVHBUBTDHK-OZRBRLMWSA-N 302.458 4.435 30 1 DIEF CC(C)=C1CC[C@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@]312 2356728260 DSPRCJFPUNBSJW-VQTJNVASSA-N 310.393 4.406 30 1 DIEF CC1=CC[C@]2(C)CC(=O)[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3[C@@H]2CC1 13413063 YMLNTLFXDUFSQM-OBZTUIKSSA-N 300.442 4.500 30 1 DIEF biogenic C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C(=O)C=C(C)C(=O)C[C@@H]12 14827370 SBODROVMJJKITK-DBSUQTKJSA-N 300.442 4.500 30 1 DIEF biogenic CCCCCCCCCCCCn1cc2c(N)ncnc2n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c1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587908927 MIVYRYMETXVSQG-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nccc-2c1Cl 587910158 MBCODJFPKINXBC-UHFFFAOYSA-N 317.175 4.230 30 1 DIEF CCCCCCCCc1cn(CCCCCC(=O)OCC)nn1 1772609106 LQBRJKWAVFSJRK-UHFFFAOYSA-N 323.481 4.305 30 1 DIEF N#Cc1cccc(NCc2cc3cc(Cl)ccc3nc2O)c1 1857596859 DOGAMAVWCPZLSG-UHFFFAOYSA-N 309.756 4.078 30 1 DIEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C2)[C@H]1O 2356335529 BWKQBZGRQFHANB-CNFQODSWSA-N 304.474 4.061 30 1 DIEF COc1ccc(/C(O)=C/C=N/c2ccc(F)cc2F)cc1OC 104689630 WWTOYIWOXCYDRA-OZCZATHWSA-N 319.307 4.283 30 1 DIEF C=CCCSC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169343747 QKGNLXOBZKUVAA-NKXQTVPOSA-N 324.486 4.291 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(/CO)CCO 169358833 NBPWWJMJHHMTHU-SPJCCNQCSA-N 306.490 4.476 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CCC(=O)/C(C)=C/C[C@@H]12 195386851 MWYQRKSBBTVTOQ-OXSKCCIESA-N 314.425 4.456 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1C1(C#N)CC1 587901765 REEFDFDFWAAZGH-UHFFFAOYSA-N 307.780 4.304 30 1 DIEF CC[C@@H](C)c1ncncc1C#Cc1cc(Cl)ccc1OC 587903102 KAAWNLHGAFUCIF-GFCCVEGCSA-N 300.789 4.052 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(F)c1F 587914912 IUXLEPYHPQVHDA-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1857621992 QIEPWCSVQYUPIY-MFHSYZQISA-N 312.453 4.500 30 1 DIEF CC(C)=CCC[C@@H](C=O)[C@H]1CCC(=CCCC(C)=CCO)CO1 2356396703 UCKHUGXNJNCONK-VQTJNVASSA-N 320.473 4.372 30 1 DIEF CC1C/C(=C\c2cccc(N)c2)C(=O)/C(=C/c2cccc(N)c2)C1 49069754 ARDMQAOAJQMBCJ-ODPUSEOTSA-N 318.420 4.317 30 1 DIEF CC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2CC=CC(=O)[C@@]21C 169349662 VZBRHWDCTRSWRM-SAJDGTNDSA-N 308.421 4.481 30 1 DIEF CC(C)(C)[C@@]1(CS)CC(=O)c2ccc3c(c2O1)CCCC3 587532175 LRYUCWZQHCDZBM-SFHVURJKSA-N 304.455 4.245 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cncn2C)c1 587904084 AWZFXSCHQCJUEK-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2nc(C)cn2c1 587913086 WGICQNRXTVOAOH-UHFFFAOYSA-N 310.784 4.013 30 1 DIEF CC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C 2356699723 HHRQDCTVPDWUBI-IRWQIABSSA-N 302.414 4.146 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1O 2356741683 KAMYJAIOJODGLO-MCYKXBRJSA-N 302.458 4.435 30 1 DIEF C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 137364335 FZSJNSVXJGUNRQ-IZCSWSHDSA-N 300.442 4.333 30 1 DIEF CC(C)=CC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(O)=CC3=O)O1 238781581 BZHFIEKGJQJUNP-LJQANCHMSA-N 310.349 4.028 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2[nH]ccc12 587911615 XJMRXVZTQSPJEV-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF CC(C)n1c(/C=C/C(=O)/C=C/c2ccccn2)nc2ccccc21 1857639324 KIBKSSIPHVYJEK-AQASXUMVSA-N 317.392 4.308 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@H]2CC1 2356383781 YQMVVGOORZXUKZ-UTBUEMAESA-N 318.457 4.317 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 28972750 NYWYTVLBFMICLI-SLBIIXIFSA-N 302.458 4.127 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(C)no2)c1 587904886 BNOPCTQVEVJCOK-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCF)cc1 587914445 AUAISJRGHCYOLP-UHFFFAOYSA-N 304.748 4.097 30 1 DIEF C=C1C[C@@]23C(=O)C[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@H]3O 2356577485 FKUNRSJLNKRKMY-WEKABJADSA-N 302.458 4.125 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@@]32C[C@@H]1OC(=O)C(C)=CC 2356629271 XUECAAQFUXYSPL-JRNUACSKSA-N 318.457 4.424 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356640973 XAVBAMQBZQMIJG-YNIGFRRXSA-N 316.441 4.082 30 1 DIEF C=C1CC[C@H](Br)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@@H]12 14860965 PNFIXMZVMPOVAB-KHMAMNHCSA-N 301.268 4.149 30 1 DIEF biogenic N#Cc1ccc(-c2csc(/N=N/Cc3cccnc3)n2)cc1 169728135 CAKSECNUJMPJNW-XUTLUUPISA-N 305.366 4.361 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C(O)=C(/CO)CCO 195018848 OBPMEEJWVNFCTQ-HVKGAZMASA-N 322.489 4.362 30 1 DIEF CCCc1c(O)ccc2c1O[C@@]([C@@H](C)C#N)(C(C)(C)C)CC2=O 587469913 PYBRKQXWACOGQQ-BUXKBTBVSA-N 315.413 4.254 30 1 DIEF C=C(CCC=C(C)[C@H](O)CC=C(C)C)[C@@H](O)CCC(C)=CCO 2356523352 OWUDIDPKJUCMTM-UXHICEINSA-N 322.489 4.066 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)(C)O)CC[C@@]2(C)O[C@H]2CC1 2356799021 TWVBIVWLBIJJLR-KVPLUYHFSA-N 320.473 4.299 30 1 DIEF CC(C)C1=CC(=O)[C@]2(CC1)OC(=O)C[C@@H]1C(C)(C)CCC[C@]12C 2356800248 PWGPYEWJCFZVSC-YSGRDPCXSA-N 318.457 4.450 30 1 DIEF CCOC(=O)[C@]1(CCCCCCCCc2ccccc2)CO1 40465550 SYCOZDCXZDKRFU-IBGZPJMESA-N 304.430 4.292 30 1 DIEF CC[C@]1(C)C[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586889445 LMLUFJJUZLSSFH-LKFCYVNXSA-N 304.191 4.101 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@H](C)CC)CC2=O 587467621 FVKMKTYAIFPFFO-KZULUSFZSA-N 301.386 4.008 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@H]2CCC(C)=C[C@H]2OCC(C)=C2CC1 2356329808 LZVSZONHJCIUBX-RNQOJCNYSA-N 318.457 4.077 30 1 DIEF O=C(O)CCCC#CC=CCCC=CC#CC=CBr 2356472484 ZCXZAAWYVFPLMM-UHFFFAOYSA-N 321.214 4.049 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1O 2356741685 KAMYJAIOJODGLO-RARDXLECSA-N 302.458 4.435 30 1 DIEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC)c3)C2)cc1 36382252 HZIQQJMBLMRMQF-MRXNPFEDSA-N 308.377 4.234 30 3 DIEF Cc1ccc([C@@H]2CCC3=C(O2)c2ccccc2C(=O)C3=O)cc1 72172272 UFCBJFWVUJHBPA-KRWDZBQOSA-N 304.345 4.023 30 1 DIEF CCCCCCC[C@]1(N=[N+]=[N-])C(=O)Nc2ccccc2C1=O 73293347 YQZHNRZCEVUYJZ-MRXNPFEDSA-N 300.362 4.231 30 1 DIEF C=C1CC[C@H]2C[C@H]1[C@@H](C(=O)c1c[nH]c3ccccc13)NC2(C)C 102936038 DVXHKPIVRABJGD-JOQOYGCGSA-N 308.425 4.074 30 1 DIEF C=CCc1cccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c12 587167596 WMPCDNCRNXENFK-VAWYXSNFSA-N 321.355 4.082 30 1 DIEF COc1cc(C)c(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587899623 BFYCHDJHCGCSDD-UHFFFAOYSA-N 316.784 4.074 30 1 DIEF C=C[C@](C)(O)CCC=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O 2356484359 RCJNRKCNSIKNEE-XLIONFOSSA-N 322.489 4.353 30 1 DIEF COc1ccc2cc1Oc1ccc(cc1)CC/C(O)=C\C(=O)CC2 15252544 ZPNYIGJONDSTKY-DTQAZKPQSA-N 324.376 4.377 30 1 DIEF CCCC[C@@H](C=O)NC(=O)OC(CC)(CC)Cc1ccccc1 27095418 XZCMDNQKSDLSOE-KRWDZBQOSA-N 319.445 4.272 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)C1=C[C@@](C)([C@H]3CO3)CC[C@@H]12 96888411 MNAWTFGICGSIKM-FPMBYBGASA-N 304.474 4.325 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/CO)CO 238731033 WJPNUXZXCGQJQX-JNSCKQOASA-N 306.490 4.476 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 238765242 NYWYTVLBFMICLI-FDGFBPQASA-N 302.458 4.127 30 1 DIEF C=C1[C@@H]2CC[C@H]3[C@]4(C(=O)O)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 238782820 OPKKBOZLQOGRNE-DIZUZXFTSA-N 318.457 4.011 30 1 DIEF N#Cc1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1 587067829 ABVXCSROSUFDGY-UHFFFAOYSA-N 319.755 4.145 30 1 DIEF N#Cc1ccc(OCc2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 587191775 XIQAVUUXMYYUQI-UHFFFAOYSA-N 318.163 4.320 30 1 DIEF CC(C)=CCCC(C)=CCC[C@]1(C)O[C@H]1CCC(=CCO)CO 2356476886 LFYMJFPNNFFEMZ-PMACEKPBSA-N 322.489 4.308 30 1 DIEF CCC1=C[C@@](CC)(C[C@H](C=CC(C)=O)CC)OC1=CC(=O)OC 2356516612 DCHODBHTJLPAJL-HNAYVOBHSA-N 320.429 4.120 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CCC(C)=CCO 2356599397 WXDDNICHNBAQJL-XFKSJGNHSA-N 306.490 4.475 30 1 DIEF C[C@@H]1C2=CC[C@@H](C)[C@@]1(C)CC[C@@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1C2=O 2356799932 PMBNNNXGNLUSDK-NOIMCILKSA-N 318.457 4.053 30 1 DIEF N#Cc1c(N)cccc1Sc1cccc(Br)c1 20478 DAHSRCREKZVLOW-UHFFFAOYSA-N 305.200 4.054 30 1 DIEF in-vivo C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 45336101 GYGFWUNSKKZJNC-LJQANCHMSA-N 317.432 4.231 30 1 DIEF in-vitro CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccccc1CC#N 963244927 YDWJJLCSPFLMQW-KKSFZXQISA-N 304.437 4.499 30 1 DIEF CC1=C[C@H]2O[C@@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CCC(C)=CCC1 2356449226 FVNDVDDHIZTLES-LJDSDSDDSA-N 320.473 4.157 30 1 DIEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(C)O[C@H]3C[C@@H]12 5639596 DFVBARBOGQRBPH-PWRSXACBSA-N 316.441 4.489 30 1 DIEF O=C(/C=C/c1ccccc1Cl)c1ccc(N2CC=CC2)cn1 49032910 QSXZQOFQVCAXOK-JXMROGBWSA-N 310.784 4.007 30 1 DIEF CCCCCCC[C@@H](C)CCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 101503806 IIUKADSRGRMDQJ-JBYPSWIKSA-N 323.477 4.395 30 1 DIEF Cc1ccccc1C(=O)Nc1cccc(C#Cc2ccccc2)n1 299835382 ZWRCJMDZOBCLBX-UHFFFAOYSA-N 312.372 4.042 30 1 DIEF CCOc1cccc(CC#Cc2cc(Cl)ccc2OC)c1 587899100 ZNVDUOGBKLHADI-UHFFFAOYSA-N 300.785 4.342 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1C#N 587899516 BUWZDYKUQABNGR-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(C)o2)cc1 587906392 DGCNGEJBVQTBAS-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF CC[C@@H](C)Oc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913103 HKYUDNHZKVKPME-CYBMUJFWSA-N 315.800 4.321 30 1 DIEF O=C1C(c2ccncc2)=C(c2ccc(F)cc2)c2ccccc21 1772574772 UPXOGJOCYNAIHQ-UHFFFAOYSA-N 301.320 4.376 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CO 2356530867 LPXBEBAANZZYRB-IGALEPNSSA-N 312.453 4.069 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=CC[C@H](C)[C@@](C)(CC1)[C@@H]2C=O 2356703716 QQJPKWMYESOJFA-CGKHISLQSA-N 316.441 4.021 30 1 DIEF C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@]3(C)C/C=C/C(C)(C)O)[C@]21C 263590262 FCNMAGRNOFIIQV-ZMFQQVKUSA-N 302.458 4.291 30 3 DIEF C=C1CC[C@@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@H]12 86031645 WSCIOJNUJRINER-LASHMREHSA-N 304.474 4.393 30 1 DIEF C=CCN([C@H]1CC(=O)c2ccccc21)[C@@H]1CCc2ccccc2C1 169309186 WSLAEHPEARLNKL-NQIIRXRSSA-N 317.432 4.360 30 1 DIEF C[C@@H]1N=C[C@@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]54C)[C@@H]2CC[C@@H]13 255200748 BQDQUFADQUPXAM-DLJLOSKWSA-N 309.453 4.364 30 1 DIEF C[C@@H](C#N)[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587506990 PPRCRIPQEYKLOZ-RNODOKPDSA-N 311.425 4.475 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1N1CCCC1 587903053 VPOYIEDSBPEQPL-UHFFFAOYSA-N 311.812 4.349 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c([N+](=O)[O-])cc1F 587915971 YEMYXGRRACNNKD-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF N#Cc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1C(F)(F)F 587968267 YJIDWFWYPQAPRZ-IQJOONFLSA-N 303.287 4.133 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(C=C3C(C)(C)CCC[C@@]32C)C1=O 33830676 VWUGNBHOYLFPRZ-IBGZPJMESA-N 300.398 4.059 30 1 DIEF biogenic,in-vitro C=C1CC/C=C(\C)CC[C@@H]2[C@H](CC/C=C(\C)CO)C(=O)OC[C@@H]12 38927706 LNLQRIXGNMRQCA-FYFUPCDPSA-N 318.457 4.187 30 1 DIEF CC1(C)OC[C@]2(C)[C@@H](CC[C@]3(C)C4=CC(=O)CC[C@H]4CC[C@H]32)O1 45338103 AEBSRBKPBWAWPM-WLZDQVHRSA-N 318.457 4.260 30 1 DIEF CCOc1ccc(/N=C/C=C(\O)c2ccccc2)c([N+](=O)[O-])c1 101706288 OSWGALFTFALJCN-ICFDZUSXSA-N 312.325 4.295 30 1 DIEF CCC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916794 UWQZUCFVRADAND-UHFFFAOYSA-N 316.759 4.480 30 1 DIEF CCCCCCCCCCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356374686 CELZEZYUAVUZRU-AWEZNQCLSA-N 309.450 4.149 30 1 DIEF CC1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@@]2(C)O[C@@H]2CC1 2356795452 MAWQFSWVIFCDGW-YSTOQKLRSA-N 322.489 4.139 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]21C 13298511 CLGDBTZPPRVUII-QQBOBMDFSA-N 306.490 4.473 30 3 DIEF in-vitro Cc1cc2c(C#Cc3cccc(C(F)(F)F)c3)nc(C)cn2c1 29125533 YDIZPIWBOIUJHY-UHFFFAOYSA-N 314.310 4.370 30 1 DIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)C)COC(=O)[C@@H]12 34532675 ZJQYRRZFSHKBMH-RTVANSMKSA-N 316.441 4.202 30 1 DIEF Cc1c/c(=N\N=C\c2ccc(Cl)cc2)c2cccc(C)c2[nH]1 45211095 TVWWIDHKBMYHDW-RGVLZGJSSA-N 309.800 4.373 30 1 DIEF CC(C)N/C(=N\O)c1cccnc1Oc1ccc2ccccc2c1 72181029 GQMPITJCYHLZDX-UHFFFAOYSA-N 321.380 4.161 30 1 DIEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@@]1(C)O[C@@H]31 100782563 SVKMTDSTFGJBCS-XPJBPGMISA-N 302.458 4.366 30 1 DIEF endogenous,in-man O=C1/C(=C/c2ccccc2)[C@@H](N2CCSCC2)c2ccccc21 146952822 KEUUFEVVWNITJQ-ZSFFSCSXSA-N 321.445 4.056 30 1 DIEF O=C1Nc2ccccc2S[C@H]1/C=N/c1cccc(Cl)c1 169689448 MHABNHGCSIYGDS-VEJKBTLKSA-N 302.786 4.155 30 1 DIEF N#Cc1ccc(OCc2nc3cccc(C(F)(F)F)c3[nH]2)cc1 587191730 WINCEARSWPZQIL-UHFFFAOYSA-N 317.270 4.032 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CCO)CO 2356505985 WJPNUXZXCGQJQX-GGPKGHCWSA-N 306.490 4.476 30 1 DIEF O=C(O)C=CC#CCCCCCCCCCCCCC(=O)O 2356634844 PABFFLLJEGWXPY-UHFFFAOYSA-N 308.418 4.396 30 1 DIEF C=C(CO)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO 14654955 VFIAQLHHYUJOJN-JLHMANJSSA-N 322.489 4.068 30 1 DIEF CC(/C=C/C=C/C1=CC(=O)C(C)(C)O1)=C\c1[nH]ccc1Cl 238733124 YEQBLTQPAKGMLC-QFUSUKIJSA-N 303.789 4.446 30 1 DIEF C=CCc1cccc2nc(CSc3ccccc3C#N)[nH]c12 586964328 AIYMWOMEWRQTMZ-UHFFFAOYSA-N 305.406 4.455 30 1 DIEF CC(C)(C)c1cc2ccccc2n1Cc1ccc(C(=O)NO)cc1 1857567953 YTLCVCCFNDIFMM-UHFFFAOYSA-N 322.408 4.106 30 1 DIEF CC(C=CC=CC1=CC(=O)C(C)(C)O1)=Cc1cc(Cl)c[nH]1 2356738626 WKLOVNZHVUCCBB-UHFFFAOYSA-N 303.789 4.446 30 1 DIEF O=C1CCCC2=C1[C@@H](c1ccco1)C1=C(O)c3ccccc3C1=N2 104106649 ICFHVFJYTVIPFL-QGZVFWFLSA-N 317.344 4.156 30 1 DIEF O=C(/C=C/c1ccccc1F)c1coc2cc([N+](=O)[O-])ccc12 587280046 HNQLYPSBCMSJOC-VMPITWQZSA-N 311.268 4.376 30 1 DIEF CCC(CC)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1 1857750200 KANUEEZBRKWVQD-UHFFFAOYSA-N 304.375 4.306 30 1 DIEF CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O 53194977 ZWGPOLYPUOBDPY-UHFFFAOYSA-N 310.422 4.338 30 1 DIEF COc1ccc(-c2csc(N/N=C3/CC[C@@H](C)C3)n2)cc1 59043298 AUNJTYBMTJVVLH-SHTJFRFBSA-N 301.415 4.407 30 1 DIEF CC[C@@H](C)CCCCCCCC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101517617 JKGBFPRGTCIICN-VHJJFICUSA-N 323.477 4.395 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=CC=C([C@@](C)(O)CO)CC1 2356789131 CXUSDYSQRSAHMT-AABGKKOBSA-N 320.473 4.060 30 1 DIEF C=CC(C)(C)[C@@]12CCN(C)C1=Nc1cc(Br)ccc12 15217231 FAMNDMIFKHXHGO-MRXNPFEDSA-N 319.246 4.278 30 1 DIEF biogenic CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2 34052804 HIMQJMWVIJRMHV-INIZCTEOSA-N 320.314 4.194 30 1 DIEF CCCCCCCCC(=O)N1N=C2C(C)=CC=C[C@]2(C)CN1C 44070044 GJWNIIGMYGJWNJ-LJQANCHMSA-N 317.477 4.304 30 1 DIEF C[C@@H]1CC[C@@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@@]31[C@]2(C)C1CCCC1 85549120 CKUGWTBVRBCHDL-OEFAZTHOSA-N 316.441 4.219 30 1 DIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(-c2c[nH]nc2C)cc1 587906391 DFYDNHNTUWVTGR-UHFFFAOYSA-N 322.795 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCCN2 587909477 XRXCFKMRPCEORP-UHFFFAOYSA-N 311.812 4.497 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2c(Cl)nccc12 587911376 QVRNIQKUHFFATH-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)CC=CC(C)(C)O 2356398409 ROBJKCPQBUMHME-WDBHGICGSA-N 304.474 4.083 30 1 DIEF C=C[C@@]1(C)Cc2c(OC(C)=O)ccc(OC)c2C[C@H]1C(=C)C 2356646831 QCFQEHNXVNMRPG-LPHOPBHVSA-N 300.398 4.104 30 1 DIEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)nc2)cc1 71319203 PDVRYXKNYKDDME-YOYBCKCWSA-N 312.800 4.097 30 1 DIEF Cc1ccc([C@@H]2CCC3=C(O2)c2ccccc2C(=O)C3=O)c(C)c1 72171911 KXVRWKKKVHRQKX-SFHVURJKSA-N 318.372 4.332 30 1 DIEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4ccoc4)nn23)cc1 82082584 JUKYFMFJMLOTCP-UHFFFAOYSA-N 318.336 4.264 30 1 DIEF N#Cc1cccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c12 587061239 SFUSOYVJODPVDG-UHFFFAOYSA-N 320.739 4.410 30 1 DIEF CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)OCCC2 1772631657 CHWISXGIBSGXCI-DUXPYHPUSA-N 318.420 4.028 30 1 DIEF C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 14486418 NMJUQUGTCLZQRB-ORQKVXKBSA-N 318.457 4.019 30 1 DIEF CN1CCCCC/C1=N\CCSc1c[nH]c2ccccc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c2c(Cl)cccc2Cl)C1 5963708 PKPSHIAYYXAQFW-SECBINFHSA-N 312.196 4.103 30 1 DIEF C/C1=C\[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@]4(C)CC/C(C)=C/CC1 28474617 BDDQFBXIEWOYGH-WHFPEPJISA-N 318.457 4.116 30 1 DIEF COc1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1 72106588 CSWCEFUOSXPTLM-UHFFFAOYSA-N 313.356 4.409 30 1 DIEF CC1(C)CC2=C(O1)/C(=N\Nc1ccccc1)c1ccccc1C2=O 473113521 IZUFLDUBVCJTJK-XLNRJJMWSA-N 318.376 4.152 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nccc(Cl)c12 587911097 HWZKZHVMMYJQBA-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(C)=O)cc1F 587916675 RNBDFCYTPMKCBI-UHFFFAOYSA-N 316.759 4.019 30 1 DIEF N#Cc1ccc(Nc2nccs2)cc1OCc1ccsc1 28567981 MVTGWWPBLKRNRF-UHFFFAOYSA-N 313.407 4.399 30 1 DIEF O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccc(Cl)cc1 101412686 ZUSQNUFEMYXUOO-DHZHZOJOSA-N 318.159 4.212 30 1 DIEF COc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1C 587067438 ZYFSMJYEDVXMNI-UHFFFAOYSA-N 310.784 4.242 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@H]1O[C@H]13 2356537608 YRQOXRMIOKJPRU-YNMACBKSSA-N 302.458 4.366 30 1 DIEF C=C1CCC[C@]2(C)CC=C3[C@](C)(CC[C@@]3(O)C(C)C)C[C@]12O 2356817174 DIKLHVIOSUFYII-WTGUMLROSA-N 304.474 4.371 30 1 DIEF COc1cc2ncc(C#N)c(Nc3cccc(F)c3)c2cc1OC 3815384 OLNMDVMEJYNZBA-UHFFFAOYSA-N 323.327 4.006 30 1 DIEF C=C1CCC[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)([C@H](O)CO)CC[C@@]12C 15204367 UYGXPWFTEFJODO-GXUNQHPWSA-N 306.490 4.309 30 1 DIEF C=CC(=C)[C@H](O)C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C 96927020 BJIYGXNZLPKDHO-PNDFQMOFSA-N 318.457 4.343 30 1 DIEF CC(=O)CCC/C(C)=C\CCC1=C[C@](O)(C(C)C)CCC1=O 200403816 ONHZXSHEAKBBMW-IVWUANMUSA-N 306.446 4.149 30 1 DIEF C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)C[C@H](O)C[C@@]12C 523042443 USNLWGSHMJHWQY-GLFNFYNTSA-N 318.457 4.343 30 1 DIEF biogenic C#C[C@H]1CCc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1 587100855 PPXWACGZPNYNKQ-AWEZNQCLSA-N 323.395 4.493 30 1 DIEF C=CCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445417 JSSAWBGEZLCFBG-BEFAXECRSA-N 300.398 4.338 30 1 DIEF C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 2356402093 YHEGFONVCRIXBM-LLJHKCNDSA-N 304.474 4.373 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 2356731403 NBFBYWJCKOISSW-MEBIHWHUSA-N 318.457 4.179 30 1 DIEF COc1ccc2nc(/N=C/c3ccc(N(C)C)cc3)sc2c1 34111835 FKXLYNJCGQGQHT-WOJGMQOQSA-N 311.410 4.122 30 1 DIEF N#C[C@@H]1C(=N)Oc2c(O)cc3ccccc3c2[C@@H]1c1ccsc1 169691209 PRGLHLMBGDQDEC-DZGCQCFKSA-N 320.373 4.248 30 1 DIEF CC1(C)CCC(=O)[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@H]12)[C@H]1O[C@H]13 238766558 FRLUPDQFNFCEEX-SMRUAWDESA-N 302.458 4.366 30 1 DIEF C#CCC1(c2nc3cc(OC)c(Cl)cc3[nH]2)CCCCC1 586877775 OXSTZYYKSWFCJL-UHFFFAOYSA-N 302.805 4.450 30 1 DIEF C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(N)cc1 23086635 SIXYGYZZIPIIQY-SRZZPIQSSA-N 310.788 4.307 30 1 DIEF CC(C)(C)C1CSC(c2ccc(C#CC(=O)O)cc2)SC1 26641419 WMCJJXHYPNOCMT-UHFFFAOYSA-N 320.479 4.264 30 1 DIEF N#C[C@@H]1C(=N)Oc2ccc3ccc(O)cc3c2[C@@H]1c1ccsc1 169688673 HIYFBGVGLDUOIT-GOEBONIOSA-N 320.373 4.248 30 1 DIEF C=C1[C@@H](/C=C\c2ccoc2)[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)[C@@H]1O 238782488 SYQKBFKTJJPSSR-PYDVOOKCSA-N 316.441 4.033 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ncco2)c1 587904868 ASMNZIVLGBPSJN-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF C=C[C@]1(C(C)(C)C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962563219 FLPIWSSYIMOAGA-ORAYPTAESA-N 303.446 4.008 30 1 DIEF O/N=C(/C[C@@H]1c2ccccc2-c2cncn21)c1ccc(Cl)cc1 1857762939 SSKXLTSERWKLHI-RRMQHPPMSA-N 323.783 4.375 30 1 DIEF CCCCC[C@@H](O)/C=C/C(=O)CCCCCCCCC(=O)O 5820953 CZGIUGHMJZYXNX-UTZKEFOASA-N 312.450 4.258 30 1 DIEF endogenous,in-man CC1(C)C=Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O1 43073255 YXOJEXDPGBEHQJ-WEVVVXLNSA-N 322.360 4.178 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\CO)CC/C=C(\C)CC[C@@H]12 45286666 ZMVCRUREHOFWFQ-QXRWMXRCSA-N 316.441 4.250 30 1 DIEF CC(C)Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32 71295822 VZDNSVLKUBJABZ-UHFFFAOYSA-N 304.374 4.101 30 1 DIEF C[C@@H]1CCc2sc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2C1 587034326 SIZCUSGSDACJEU-SNVBAGLBSA-N 318.405 4.160 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)C[C@H](O)C=C(C)C 2356434886 IKXIVNZTCBGGLZ-VMJIZDNZSA-N 304.474 4.083 30 1 DIEF CCCCCC=C[C@H](O)[C@H]1O[C@H]1CCCCCCCC(=O)O 2356854555 RQBBZCMCNSJACV-XYJFISCASA-N 312.450 4.067 30 1 DIEF C=CC(=C)CC(=O)[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 95912182 LLFVYKSZMYVXBD-XFKSJGNHSA-N 302.458 4.457 30 1 DIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cccc2c(C)cnnc12 587911622 LQUFAAZEKWZZFP-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C#N)cc1Cl 587915353 LTPIMUYBGVMYLQ-UHFFFAOYSA-N 320.150 4.413 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)=O)c1F 587916279 IJHPHTLKGIWABY-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@@H]1O[C@@H]13 2356537607 YRQOXRMIOKJPRU-RNAQZQGESA-N 302.458 4.366 30 1 DIEF COc1ccc2c(=NN=C/C=C\c3ccccc3)cc(C)[nH]c2c1 299807659 MPWVBYKIQPIQPR-FOUGDTDFSA-N 317.392 4.085 30 1 DIEF C=CC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600308 ANARYDANRRFNGR-XLIONFOSSA-N 322.360 4.079 30 1 DIEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N 27555133 FWTRUJOYDODEHD-YSSFQJQWSA-N 312.457 4.000 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO)[C@@H]3CC[C@@]2(O)C1 49072171 RIQATFSOVFFVRX-HMGBVJPOSA-N 306.490 4.309 30 1 DIEF O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(O)cc1O 98084670 ORXJQYDSWVMTMS-QHHAFSJGSA-N 309.148 4.301 30 1 DIEF N#C[C@H](NCc1ccco1)c1ccccc1OCc1ccccc1 103262904 HZMIHSDCFGOWTH-IBGZPJMESA-N 318.376 4.213 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O 238750534 BXDBZZUQTQKCEI-OXAWTZHMSA-N 304.474 4.083 30 1 DIEF C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 238754169 ILEFDVKRZHNRNV-OSJVMJFVSA-N 310.437 4.420 30 1 DIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C=O 257755104 ZCTUNYRXJKLWPY-KOCLDHPWSA-N 316.441 4.075 30 1 DIEF endogenous,in-man COc1cc(-c2ccccc2C(F)(F)F)nn1[C@@H](C)CC#N 587863388 ZADHZOYQUGMFJE-JTQLQIEISA-N 309.291 4.052 30 1 DIEF Cc1cccc(Nc2ncc(C#N)c(Nc3cccc(C)c3)n2)c1 1772604485 MUHICYYRFDRRFT-UHFFFAOYSA-N 315.380 4.452 30 1 DIEF COc1ccc2cc1Oc1ccc(cc1)CCC(O)=CC(=O)CC2 2356375343 ZPNYIGJONDSTKY-UHFFFAOYSA-N 324.376 4.377 30 1 DIEF CCCCCCCCC1=NC(=Cc2ccc(O)cc2)C(=O)O1 2356836896 LETLVQJZVBVGKT-UHFFFAOYSA-N 301.386 4.439 30 1 DIEF C=C[C@@](C)(O)CC[C@@H](O)C(=C)CCC=C(C)CCC=C(C)CO 2356839256 LSBZGBXNOXETAD-WOJBJXKFSA-N 322.489 4.066 30 1 DIEF C=CCn1c(O)c2c(-c3ccc(C)o3)csc2nc1=S 239432860 WRFBBUIKNRPDAI-UHFFFAOYSA-N 304.396 4.287 30 3 DIEF CCN(CC)Cc1cccc(C(=O)/C=C/c2ccc(OC)cc2)c1 96905685 JGHIEHPELUXQAH-SDNWHVSQSA-N 323.436 4.433 30 1 DIEF CC(C)C1=C[C@H](O)[C@@]2(C)CC[C@@]3(C)C[C@H]4O[C@@]4(C)CC[C@@H]3[C@@H]12 238784100 NDSLDBAGFONUMY-YBRIYBKASA-N 304.474 4.324 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(F)c(F)c2[nH]1 587066481 CFAAZUJXQCKACA-UHFFFAOYSA-N 302.711 4.203 30 1 DIEF C[C@@]1(c2ccccc2C#N)CC(=O)c2ccc3c(c2O1)CCCC3 587507055 QYWMJBQFJAWZKV-NRFANRHFSA-N 317.388 4.318 30 1 DIEF C=CCC[C@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602643 KNLQGYXLBBHBLR-PXNSSMCTSA-N 324.376 4.469 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc(-n2cccn2)cc1 587898658 OGWJESZEWYWSGV-UHFFFAOYSA-N 322.795 4.129 30 1 DIEF C[C@@H]1N=C[C@]23CCC4=C(C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 2356678622 NGTKNHSCWXSHGF-CFTTZIQCSA-N 307.437 4.428 30 1 DIEF O=[N+]([O-])c1ccc(N/N=C2/CCCC[C@@H]2c2ccccn2)cc1 13138952 IIJFBNOBHYARNW-JXLCAQNNSA-N 310.357 4.116 30 3 DIEF CCOc1ccccc1/N=C(\C)C1=C(O)c2ccccc2C1=O 4168916 QMVROHVLFUYKTK-UDWIEESQSA-N 307.349 4.343 30 1 DIEF C[C@@H]1CN(C2=CCCC2=O)c2cc(C(F)(F)F)ccc2S1 96906081 DMPDMIJNDOVNED-SECBINFHSA-N 313.344 4.253 30 1 DIEF CC1(C)[C@H]2CC[C@@]1(C)[C@H](/N=C/C1=C(O)c3ccccc3C1=O)C2 103541304 WQJGEGLCUGEYDZ-PKHUFYCJSA-N 309.409 4.438 30 1 DIEF O=C(NO)c1sc2ccccc2c1Sc1ccccc1 299866078 OIOZHMQFVHOIJV-UHFFFAOYSA-N 301.392 4.172 30 1 DIEF C=CCc1cccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12 587069770 FGYPZHXGSANANO-UHFFFAOYSA-N 310.784 4.370 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@H]2CC1 653745691 KWMOCPNIUBFMKH-ABWNYZJXSA-N 302.458 4.291 30 1 DIEF CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)CC1=O 2356313530 GYBGISLVORKLBN-XNBPFSFRSA-N 302.458 4.125 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@@H]21 2356521290 RBFHXGJDBIWRPR-IAVJCBSLSA-N 316.441 4.036 30 1 DIEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccc1 2356730953 RPNCYRQMRFCONM-SLFFLAALSA-N 324.468 4.461 30 1 DIEF COc1cccc(-c2csc(N/N=C(\C)c3ccccn3)n2)c1 58541171 XFJIWKYCXXNUCT-UDWIEESQSA-N 324.409 4.050 30 1 DIEF COc1ccc(C(=O)/C=C/c2ccccn2)c2c1C=CC(C)(C)O2 84653529 UCXPFDAETRBWHL-VQHVLOKHSA-N 321.376 4.171 30 1 DIEF CCCCCCCCCCCC/C=C/C[C@@H](O)C[C@@H](O)CO 86046836 YPZCQHSGCUITIP-WKWPXIAWSA-N 314.510 4.348 30 1 DIEF C[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 195504314 DEOWNWVIOCEVCD-KZDLQJDMSA-N 309.369 4.322 30 1 DIEF O=C(C1=C(O)/C(=C/c2ccc(O)c(O)c2)CCC1)c1ccccc1 473094973 WXBRROMIYZANBF-RVDMUPIBSA-N 322.360 4.360 30 1 DIEF C=CCc1cccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587058422 VKHHOYABLQXDJX-HNNXBMFYSA-N 311.816 4.187 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C1CCCC1)CC2=O 587469219 LJEQTVYAUPRKSL-LJQANCHMSA-N 313.397 4.153 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(CCC=O)c1C 587899303 AXAKJDQYQRNARW-UHFFFAOYSA-N 312.796 4.188 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(N)c1F 587916240 HEGPSOKVDBEICI-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF Cc1ccc(C=CC(=O)c2c(O)nc(C)c3c2CCCC3)cc1 1857622510 QKTWLVKWSCAREW-UHFFFAOYSA-N 307.393 4.179 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2CC[C@H]1C3 2356665765 NIQFGHJOHILACS-VGHHSDRASA-N 300.442 4.333 30 1 DIEF C/C1=C\CC[C@@]2(C)O[C@@H]2/C=C(/C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 40425028 TWVBIVWLBIJJLR-SEHGSVAUSA-N 320.473 4.299 30 1 DIEF C=C1[C@@H](CC=C2COC(=O)C2)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356463127 PNIXSRYDZHWMFH-VIPLHTEESA-N 318.457 4.019 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)[C@H]1O 2356610950 DKZUGBXOAOLWAX-FDGFBPQASA-N 318.457 4.177 30 1 DIEF O=C1/C(=C/c2ccccc2)CC[C@H]1C[C@H]1NCCc2ccccc21 40940345 YYXROAWXBARHDX-MCRAOITJSA-N 317.432 4.326 30 1 DIEF Cc1c(F)cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1F 587132693 JLQXUCLQQCDVKD-UHFFFAOYSA-N 303.699 4.342 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@H]12 2356539467 PGYRSUFCGXKLPM-SJLPKXTDSA-N 316.441 4.106 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2[C@H](O)C1 238775167 XSFKYBKBHXNLJA-ZHRPLEGYSA-N 304.474 4.083 30 1 DIEF CC#CCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586990349 BQXGFJCIYXWVLS-UHFFFAOYSA-N 313.356 4.108 30 1 DIEF N#Cc1ncc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)s1 587020946 DSBSZTGPDGETFC-UHFFFAOYSA-N 318.361 4.350 30 1 DIEF O=C(N(O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 28126028 GIPNZHMJOYDXME-UHFFFAOYSA-N 305.805 4.279 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C=O)c2c1 587907906 WWZRJVFCLDGXJT-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O 2356530004 ZEFZXYIOMPBINF-DJABAAGCSA-N 316.441 4.385 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H](O)C1=CC(=O)OC1 2356537091 YIFIMTKQFWTJEA-AXVVYFOYSA-N 318.457 4.019 30 1 DIEF COc1ccc2nc(N/N=C/c3sccc3C)cc(C)c2c1 5579855 IPTDWJNJTAFLED-VCHYOVAHSA-N 311.410 4.368 30 1 DIEF CC1=C2[C@@H](O)C/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1 36472407 ZLZPIHHAJYNCAU-NZBKKJSSSA-N 318.457 4.077 30 1 DIEF CC(C)Oc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1 40875238 KPUKHCOUQAEOIK-UHFFFAOYSA-N 319.364 4.250 30 1 DIEF CC[C@H](C)CCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356567153 JKGBFPRGTCIICN-LSDHHAIUSA-N 323.477 4.395 30 1 DIEF C=C1CCC[C@]2(C)CC[C@@H](C(=CC=CC(C)(C)O)CO)C[C@@H]12 2356578068 CKUKHGMNIYJQQE-IMFGXOCKSA-N 304.474 4.395 30 1 DIEF C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C 6037356 KROXBRXHRBCDNO-IFMMWYRXSA-N 302.458 4.125 30 1 DIEF CSc1nc(SCc2ccccc2)nc(Cl)c1C#N 27756833 YAFNXVSFXPDZHK-UHFFFAOYSA-N 307.831 4.016 30 1 DIEF C(#Cc1nc2c(s1)CN(C1CCCCC1)CC2)c1ccccc1 96272980 CQLUZRGGCNPLHY-UHFFFAOYSA-N 322.477 4.234 30 1 DIEF CC(C)=C1C(=O)C[C@]2(C)C[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 102986307 YUVBUOIJKQKXOJ-CYCKGHESSA-N 318.457 4.197 30 1 DIEF C=CC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353744 LUYCSKSDDHRBCD-IEBWSBKVSA-N 312.340 4.225 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2c(c1)CCC2=O 587908321 YUIMXKXRUQESJA-UHFFFAOYSA-N 310.780 4.186 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(S)nc2c1 587918700 FVVKPSOUPFGQTM-UHFFFAOYSA-N 315.781 4.178 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCN2)s1 587920968 QVUJQJFRCRFXOB-HNNXBMFYSA-N 317.841 4.234 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@@H]3[C@H]2CCCC3(C)C)C1=O 2356756157 ZNDSHGZCMLRDEX-DGCLKSJQSA-N 302.414 4.139 30 1 DIEF C=C1C(=O)[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 3872454 WQBNGXOJBVBQKP-HZTOIDEUSA-N 316.441 4.219 30 1 DIEF in-man CCC(C)(CC)/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1 3920520 PYHQJJRQNXZSFV-UHFFFAOYSA-N 313.232 4.411 30 1 DIEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@@]32CO2)C1 14451009 XJFGTYYCVFPPMQ-JXCDLVPQSA-N 316.441 4.195 30 1 DIEF biogenic,in-vitro CC(C)Cc1ccc([C@@H](Cc2ccccc2)C(=O)N(C)O)cc1 28093373 OKEGAYNDRIUTLN-LJQANCHMSA-N 311.425 4.059 30 1 DIEF C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2c(C(=O)O)cccc12 587637651 MLNAPFCRSKIULH-JTQLQIEISA-N 308.312 4.299 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc2ccccc2n1 587900875 WRZUYZKXCMFTMV-UHFFFAOYSA-N 307.780 4.491 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(Cl)c2c1 587909937 DNGCTIZZCFGUTQ-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CC(C)[C@@H]1C=C[C@](C)(O)CC[C@@H]2O[C@@]2(C)Cc2cc(co2)CC1 2356542854 GKAUJXZIANLKNC-LEAZDLGRSA-N 318.457 4.285 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@](C)(O)C=CC[C@]2(C)O[C@H]2CC1 2356800758 REQIXYIVXRBXEU-HAGHYFMRSA-N 318.457 4.077 30 1 DIEF CC(C)=C[C@@H]1C[C@@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O 3588346 JVQJPMIBFYBOEO-ZWNOBZJWSA-N 310.393 4.329 30 1 DIEF biogenic C=C[C@]1(CC[C@@]2(C)[C@H](C)CC[C@@]34COC(=O)C3=CCC[C@@H]42)CO1 15155014 STUHCXWIBOAJFE-WNBBLEAESA-N 316.441 4.037 30 1 DIEF C=C1CC[C@H]2[C@H](CC[C@H](O)C2(C)C)[C@H]1CC[C@@H](C)CC(=O)O 238750788 FRFQYWPTZOHVOQ-SOKJMZBUSA-N 308.462 4.257 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(CC(C)C)c1C 587902312 CIMPNJWVWMHMDS-UHFFFAOYSA-N 316.832 4.218 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(O)c2ccsc12 587921064 QQMLFCIBCNSWAF-UHFFFAOYSA-N 315.781 4.064 30 1 DIEF C=C[C@@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356401419 DIMSWOPRTHXGHB-SZTFBZTMSA-N 312.453 4.067 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C3=CC=CC(C)(C)O[C@@H]3O[C@H](O)[C@H]12 2356754405 AZNWMLNRLJCFPZ-YSHGAJCASA-N 316.441 4.261 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C 3171783 CLGDBTZPPRVUII-HDHSKVTNSA-N 306.490 4.473 30 3 DIEF in-vitro CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]nc(Cl)c3c1C2 34004240 IJDXCHAXEHQCAZ-KRWDZBQOSA-N 300.789 4.305 30 1 DIEF C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]21 257561085 VAQFTHFEFSWPGQ-PKOFMYQESA-N 306.490 4.475 30 1 DIEF endogenous,in-man C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1[C@@H]3C=O 257755101 ZCTUNYRXJKLWPY-IZVMADOGSA-N 316.441 4.075 30 1 DIEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cccc(CCCCO)c1 587904249 GLGKVPIMDFMRIO-UHFFFAOYSA-N 314.812 4.063 30 1 DIEF CC1(C)[C@H]2CC[C@H]3C[C@@](C)([C@@H]4CO4)CC[C@]3(C)C2=CC[C@H]1O 95911348 YDXRAKCWBNTQEB-XYXYFTECSA-N 304.474 4.325 30 1 DIEF biogenic,in-vitro CCN(CC)CC/C=N/c1c(Cl)c(O)c2ccccc2c1O 169692360 OKMOEYWHXMQBFO-VXLYETTFSA-N 320.820 4.339 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(O)c(Cl)c1 587915852 XVVWOBJSAJFSTA-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF C=C(C)[C@@H]1CCC2=C[C@](O)(C(C)C)CC[C@]23OC(=O)CC[C@]13C 2356398418 ZCZSUKMDYVTMIA-RNQOJCNYSA-N 318.457 4.162 30 1 DIEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/CCOC1=O 28572392 NTDYMFJJFRUEDG-KRLVGBMUSA-N 318.457 4.019 30 1 DIEF C[C@@H]1N=C[C@@]23CC[C@@H]4[C@H](C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 255226835 LLZGZIXVEYHIKS-WPVHNYFVSA-N 309.453 4.364 30 1 DIEF Cn1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c2ccccc21 587647293 FOQOPCJAGVJUER-UHFFFAOYSA-N 316.320 4.106 30 1 DIEF CC#CCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817286 BGQFVBMMHJIBEH-ZBEGNZNMSA-N 324.237 4.357 30 1 DIEF COC(=O)c1c(C)cccc1/C=C1\Cc2cc(C)cc(C)c2C1=O 1647222 SBAHJKQCPDZPER-LICLKQGHSA-N 320.388 4.221 30 1 DIEF C=CC[C@]1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21 36350378 UVKVBHPKFLJUCF-HNNXBMFYSA-N 310.180 4.319 30 1 DIEF C=C(C)[C@@H]1CC=C(C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 299806943 MAFNJZZUTPINDH-IMFGXOCKSA-N 318.457 4.472 30 1 DIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(N=[N+]=[N-])cc1)O2 587388694 GKRWHHWPGBVEMU-QGZVFWFLSA-N 308.341 4.400 30 1 DIEF CCCCOc1cccc(C#Cc2cc(Cl)ccc2OC)n1 587910846 VPNCJZJZZRAABH-UHFFFAOYSA-N 315.800 4.322 30 1 DIEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc3ccn(C)c3c1)CC2 1772634292 JVAQQGZWVCODSA-GZTJUZNOSA-N 317.388 4.399 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 14486103 GVGJRXSJJHLPGZ-KJSSNBPFSA-N 318.457 4.011 30 1 DIEF endogenous,in-man C=CCOc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3 45366995 DQHOPVHCOMQTNV-GOSISDBHSA-N 321.420 4.012 30 1 DIEF in-vitro CC1=CC(=O)C[C@@]2(C)[C@H]1CC[C@H](C)[C@]2(CO)CCc1ccoc1 95919339 RURWNOWXRXYPFA-MVJPYGJCSA-N 316.441 4.162 30 1 DIEF biogenic,in-vitro CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@H]1O[C@H]13 238745712 VOVNVULYSGPWDO-SMRUAWDESA-N 302.458 4.366 30 1 DIEF C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 253639739 QIMSMVYRWNZWBL-XGXHKTLJSA-N 300.442 4.045 30 1 DIEF C[C@@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253691664 GZSCFURMBHMSCE-XCCAEVGWSA-N 300.442 4.333 30 1 DIEF CCOC(=O)CCCCCC(=O)c1coc2cc(C#N)ccc12 587279129 NRNOCGDALDPVOW-UHFFFAOYSA-N 313.353 4.001 30 1 DIEF N#CC[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587531486 KYQZJBHZENHWFE-IBGZPJMESA-N 323.417 4.401 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncc(F)cc1SC 587917505 KZGVLRIVTVJSNG-UHFFFAOYSA-N 307.777 4.004 30 1 DIEF Fc1cc(F)cc(O/N=C/c2cccc(C(F)(F)F)c2)c1 13611133 QVIQXWGTYWREMM-DNTJNYDQSA-N 301.214 4.397 30 1 DIEF CC[C@H](Oc1ccccc1)C(=O)c1coc2cc(C#N)ccc12 587278427 GRMXJYLOMLVBSN-KRWDZBQOSA-N 305.333 4.345 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C)[nH]n2)cc1 587906705 PBOVEHGYZDNTEZ-UHFFFAOYSA-N 322.795 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1O 587915122 IZPQEOKVNZISEM-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF N#Cc1cccc(Nc2cccc(-c3cnn4ncccc34)c2)c1 1857540391 RYYFRPLGEOLZKY-UHFFFAOYSA-N 311.348 4.012 30 1 DIEF CC(C)c1ccc2c(c1)C(=O)C1=C3[C@](C)(CCC[C@@]32C)C(=O)O1 14618990 UKOKENMLXFNPEJ-UXHICEINSA-N 310.393 4.265 30 1 DIEF biogenic CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3n[nH]nc3c1C2 34052304 PYWHZNIQLVXCCU-IBGZPJMESA-N 309.413 4.217 30 1 DIEF C=C1C(=O)[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C3 85957766 QNWYJYRNHBMZCC-CCOVMOLUSA-N 302.458 4.125 30 1 DIEF N=C(/N=C\c1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1 98084555 IIIZUJCVEHYPLX-MTJSOVHGSA-N 313.364 4.182 30 1 DIEF CC1(C)CC2=C3C=C[C@]4(C)[C@H](CC[C@]4(C)O)[C@H]3CCC2=CC1=O 253639245 VFKZTCQVCJGPGF-IAECCPNBSA-N 312.453 4.356 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C(=O)O)cc1C 587900945 SHRCBRCDQRWXAU-UHFFFAOYSA-N 314.768 4.063 30 1 DIEF O=C(/C=C/c1ccc(-c2cccnc2)cc1)c1cccc(O)c1 1857564056 STIQSWSUIPGZMK-DHZHZOJOSA-N 301.345 4.350 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1C3 2356665760 NIQFGHJOHILACS-LKEWABEVSA-N 300.442 4.333 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2ccccc2F)C(C)(C)CC[C@H]1O 40864890 IUDQMHLEYLGKDK-DHWIWGPVSA-N 314.400 4.462 30 1 DIEF COc1ccc(/C(=N/O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 100338135 NLXXWGSPQSMEKT-PSZLUKMESA-N 301.773 4.331 30 1 DIEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(CO2)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 166387691 WHCLRGCLZIMZNM-BGTOTAHLSA-N 304.474 4.491 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)C3=CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@H]2C1 169307700 LOMPYCNRFSPPGT-SNHWRCJTSA-N 304.474 4.085 30 1 DIEF C[C@]1(c2ccc(C#N)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587529791 BVTIAZQHJHJDEE-LJQANCHMSA-N 323.417 4.379 30 1 DIEF Cc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2[C@H](C)C#N)c1 587638530 RRXBZNIQDIOSQA-GFCCVEGCSA-N 304.349 4.469 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)C2CC2)s1 587921158 VVYCNOIPOLJHNB-QGZVFWFLSA-N 318.825 4.253 30 1 DIEF CCCCCCCCc1ccc(CN2CC(C(=O)O)C2)cc1 1772581151 LMMAVMZZODSHEJ-UHFFFAOYSA-N 303.446 4.106 30 1 DIEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 2356626940 QEFUIYPZZDZRMH-MFKWGIFDSA-N 304.474 4.393 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@]312 2356642993 BHISOVHYFGGJLO-FFZOFVMBSA-N 310.393 4.262 30 1 DIEF CC1=C[C@H](O)[C@H](C(C)(C)O)CC[C@]2(C)O[C@@H]2CCC(C)=CCC1 2356791308 GOAFLRUBBSJMJG-RMJJICAUSA-N 322.489 4.139 30 1 DIEF C[C@H]1[C@@H]2CC3=C(CC(=O)C=C3)[C@]1(C)CCN2Cc1ccccc1 100719828 KQCFXKSRTUOXPG-ONGXBYRLSA-N 307.437 4.133 30 1 DIEF N#CC(C#N)[C@H](/C=C/c1ccccc1)CC(=O)c1ccccc1 142899914 LVQNELRNZDYNTF-IENJSVCTSA-N 300.361 4.252 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CCC(C(C)=O)=CC[C@@H]12 2356540741 JDQTWBYKDQDUAX-OALUTQOASA-N 314.425 4.456 30 1 DIEF CC(=O)/C(=N\Nc1ccccc1C)N(C)c1cccc(Cl)c1 13473565 CEFPQYXFVLDMKQ-LVZFUZTISA-N 315.804 4.099 30 1 DIEF Cc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1 28340240 UEKOKFAQVBLSDX-UHFFFAOYSA-N 319.389 4.298 30 1 DIEF Oc1[nH]c2ccccc2c1/N=N\C(S)=N/CCc1ccccc1 102412938 HWFFXURJZWWYGJ-MRCUWXFGSA-N 324.409 4.486 30 1 DIEF CN1CCC[C@@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 102964771 LPGUUEFSUWHOPN-PULXTJHUSA-N 317.473 4.088 30 1 DIEF C/C=C/C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@H]1C(C)C 238752095 ZHFWUAVHXOJRBC-WPIQMGCNSA-N 302.414 4.002 30 1 DIEF COc1ccc(-c2c(Cl)c3cc(C#N)c(C#N)cc3n2C)cc1 299865211 SSYGEVWUKMRPPP-UHFFFAOYSA-N 321.767 4.251 30 1 DIEF C=CCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402662 GFFUUBVPVBNISN-HXUWFJFHSA-N 307.393 4.404 30 1 DIEF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2=O 13302269 WWTJTTLCNJCBCJ-SLFFLAALSA-N 314.425 4.365 30 1 DIEF endogenous,in-man CC/C(Cl)=N\OC(=O)Nc1ccccc1OC(F)(F)F 73298173 SCUXNDZQBZNNKT-RQZCQDPDSA-N 310.659 4.096 30 1 DIEF CC(C)(C)c1cc(C#N)nc(-c2cc(C(C)(C)C)cc(C#N)n2)c1 214120085 UYPLJUGPTKFXKW-UHFFFAOYSA-N 318.424 4.482 30 1 DIEF Cn1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c2ccccc21 587647418 HQGHEJWGOIZAIO-UHFFFAOYSA-N 316.320 4.106 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cc1[N+](=O)[O-] 587914985 GZKONMSOPLEFIM-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF C=C1C[C@]2(CC[C@@H]3[C@]4(C)CCC[C@@]3(C)C(=O)O4)C[C@H]1CCC2=O 14884551 SDHYQVFLSXLIHA-RNEXODBNSA-N 316.441 4.204 30 1 DIEF biogenic C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@H](CC)C[C@@]21C 29392981 XDNAXLLZXDEEDC-BHJLHLHUSA-N 324.464 4.249 30 1 DIEF CCc1ccc(-c2cc(=O)c3c(o2)C(C)(C)C(=O)C(C)=C3O)cc1 40424752 VIGKTYLSGNBBLD-UHFFFAOYSA-N 324.376 4.019 30 1 DIEF COc1ccc2c(N/N=C/c3ccc(Cl)cc3)ccnc2c1 45226724 SIPJZKWGPIOPNH-RGVLZGJSSA-N 311.772 4.343 30 1 DIEF O=C(CCCC[C@@H](S)CCS)Nc1ccc(Cl)cc1 49110848 KTCHANIHFUEVMD-CYBMUJFWSA-N 317.907 4.457 30 1 DIEF CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1 101924839 BFADEVVRIHTTJH-UDWIEESQSA-N 307.349 4.343 30 1 DIEF CC1(C)[C@H]2CC[C@@H]3C[C@@](C)([C@@H]4CO4)CC[C@]3(C)C2=CC[C@H]1O 238743592 YDXRAKCWBNTQEB-XSMDPRKUSA-N 304.474 4.325 30 1 DIEF CCc1oc2ccccc2c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 586904638 WZVVWPCKKNSWNK-UHFFFAOYSA-N 312.332 4.282 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2[nH]ccc12 587911078 HFKHTAGEKYVSGO-UHFFFAOYSA-N 311.768 4.238 30 1 DIEF N#Cc1ccccc1Nc1cccc(-c2cnc3ccccn23)n1 29044449 HMVQBUVEDQSMOT-UHFFFAOYSA-N 311.348 4.012 30 1 DIEF C[C@@]1(C=O)CCC[C@@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@H](CO)C3 72320056 ACXLVKYMISNUFD-MRGDDNICSA-N 304.474 4.207 30 1 DIEF in-man CCCc1c(O)ccc(C(=O)/C=C/c2ccc(F)cc2)c1O 73199997 PGLSHPQGMOHHIA-UXBLZVDNSA-N 300.329 4.086 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@@](C)(CCC3=CCOC3=O)[C@H](C)CC[C@@]12C 85841595 NCIHPFYADFDKGZ-PTLICHBZSA-N 316.441 4.228 30 1 DIEF Cc1cc(=NN=Cc2ccc(Cl)cc2)c2cc(F)ccc2[nH]1 253685680 ZKBXLLOYWZCLRB-UHFFFAOYSA-N 313.763 4.204 30 1 DIEF COc1c(F)cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1F 587134581 KAIAHYUJBNUXAQ-UHFFFAOYSA-N 319.698 4.042 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](O)[C@@]2(C)CO 2356440183 QKSJAAYFFAZIIF-DEPCRRQNSA-N 304.474 4.251 30 1 DIEF N#C[C@@H]1Cc2cc3c(-c4ccccc4F)noc3c(Cl)c2O1 25979393 HBHJBVMBMAISQA-VIFPVBQESA-N 314.703 4.114 30 1 DIEF Cc1c/c(=N/N=C/C=C\c2ccccc2)c2ccc(F)cc2[nH]1 64585708 HAAUTLHLTHBEAI-PCGQLEOVSA-N 305.356 4.215 30 1 DIEF OC1=C(/C(S)=N/c2ccccc2)c2nc3ccccc3n2CC1 100024959 QNRBXIFESPTMST-UHFFFAOYSA-N 321.405 4.369 30 1 DIEF CCC(=O)/C=C/C=C/C=C\C(=O)CCCCCCCC(=O)O 169521737 PQPRTPXWQQQKJC-OFNORBQMSA-N 306.402 4.019 30 1 DIEF Fc1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901609 OCQWXIVZOWWWQV-UHFFFAOYSA-N 302.308 4.362 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2c(C)cnc(Cl)c2[nH]1 587066597 FHCHBNKQIIHXLY-UHFFFAOYSA-N 316.191 4.281 30 1 DIEF N#Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1 587110100 SHBKUKKLQIIZMK-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(Cl)[nH]c12 587911875 VVGVELPQORPZQI-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc2ccccn2c1Cl 587913425 UJXDRFYGYHONHC-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF C=C[C@](C)(O)CCC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)O 2356490628 PKUIPULYNWMNLR-ICSRJNTNSA-N 324.505 4.288 30 1 DIEF C=C[C@](C)(O)[C@@H]1C[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@]23C)C(=O)O1 2356616153 QOFQWOMFHBNCOY-WVPQZDDBSA-N 318.457 4.018 30 1 DIEF O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2cc(O)ccc21 28470587 OQCZSUMEBSHKBI-UHFFFAOYSA-N 314.340 4.253 30 1 DIEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)O[C@H](C)c1ccccc1 84652986 YTILSVHDQUGJQX-MFGNQHPASA-N 312.409 4.409 30 1 DIEF CCCCCCCCCCCCc1cn([C@@H]2CCOC2=O)nn1 84727792 SFOVRLHVYIQRBI-QGZVFWFLSA-N 321.465 4.230 30 1 DIEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@]1(CO1)C3=O 95911331 VNDNAWHUTGTMAI-LPZFOWTGSA-N 302.458 4.367 30 1 DIEF biogenic,in-vitro O=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3ccccc3NC=C12 101640342 XKPGGPBCPCMWLS-ZDUSSCGKSA-N 306.340 4.354 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C=O)[nH]c2c1 587907422 MLAVSLFAKYFOGV-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF CCCCOc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 1772645926 YRDWDEZNHJGNGF-UHFFFAOYSA-N 300.398 4.466 30 1 DIEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC[C@@H](C)C(=O)O)[C@@H]2C[C@H]1CC3 2356407082 OTSJYWFBWZYZTG-PALCPLIKSA-N 316.441 4.385 30 1 DIEF C=C[C@]1(C)CC[C@H](C(=C)C)[C@H]2[C@@]1(C#N)[C@@]21C(=O)Nc2ccccc21 2356715034 OIBWFYOBXWQXKY-QVIVCSSQSA-N 318.420 4.195 30 1 DIEF CCCCCC(=O)C=C[C@@H]1O[C@H]1CCCCCCCC(=O)O 2356812398 BJIKXWWZEPAKQC-IRXDYDNUSA-N 310.434 4.275 30 1 DIEF Cc1cc(NC(=O)Nc2ccc(C#N)cc2)c2ccccc2n1 45323908 BDCBNASCZXMGMA-UHFFFAOYSA-N 302.337 4.059 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@H](C(=O)O)C3 238783985 KVKFKHMIIMGSRS-KDRHOLLNSA-N 318.457 4.299 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(F)c1C 587914539 CFJIVUHRQNKLIT-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF C=C[C@](C)(O)C=C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356433776 UJWQIBVPUKAAAE-FLFBIERCSA-N 306.490 4.473 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(CO)CC(=O)C[C@@]32C)C1 2356657566 LETFYNLWBOBTCD-HFTJROMGSA-N 304.474 4.373 30 1 DIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1CCOC1=O 2356717295 NTDYMFJJFRUEDG-TVKQPGBESA-N 318.457 4.019 30 1 DIEF CC(=NN=Cc1cccc(Cl)c1)C1=C(O)c2ccccc2C1=O 2356859363 STTLUCODAWOWAD-UHFFFAOYSA-N 324.767 4.300 30 1 DIEF CC(=O)C=CC[C@H](C)[C@H]1CC[C@H](C)c2c(O)cc(C(=O)O)cc21 2356871058 XWVQZBKEBNACJR-SLEUVZQESA-N 316.397 4.243 30 1 DIEF CC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 96923752 YTORIWIMZFAQEO-LICLKQGHSA-N 305.403 4.025 30 1 DIEF C=C1CO[C@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@@]12O 169347838 LLQFTUZILJEPRG-ZIFVMVJJSA-N 318.457 4.077 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]2CC1 238736476 RFRRZMCUAJQGEA-VBYALHQYSA-N 304.474 4.085 30 1 DIEF C=CCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445225 IWISURYBELXHCF-DYESRHJHSA-N 320.388 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1OC(C)C 587899422 CXLDMRTZDWJWQG-UHFFFAOYSA-N 316.784 4.241 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2c(Cl)n1 587910554 HRPBNTOCGXQTNZ-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CC[C@H](N)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916139 CZPUTIKZVUDJLE-KRWDZBQOSA-N 317.791 4.297 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@@](C)(CC1)[C@@H]2C=O 2356703717 QQJPKWMYESOJFA-NPSVCUHKSA-N 316.441 4.021 30 1 DIEF C=CCCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 5852257 IIYXNMIOCJKVFD-LBPRGKRZSA-N 321.682 4.210 30 1 DIEF CCCCC1=C2c3ccc4n[nH]nc4c3C[C@@]2(CC)CCC1=O 34633848 QUCNJOJHJPTUQH-LJQANCHMSA-N 309.413 4.217 30 1 DIEF CC1=C2CC(C)(C)CCC(=O)[C@@H](C)CC3=C[C@H](C)C[C@]3(O2)C1=O 96928251 WGNGWENMRVTIPY-KQHSUYLTSA-N 316.441 4.370 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CC(=O)OC1 2356472670 FFMBCNCKQXNLJE-QKYXUNIQSA-N 314.425 4.004 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@]1(O)CC3 2356632810 HOXXRBTYZMUKTD-NRWMGAILSA-N 318.457 4.155 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(CO)CCC[C@@]12C 13783699 IERFAZQCIAZODG-RMMWZPCPSA-N 306.490 4.475 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncc(-c2ccncc2)c1 587907944 ISJVPJCEWQIAKQ-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF CC(C)[C@@](O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F 653914342 CIGVNILYHNZANB-LLVKDONJSA-N 312.118 4.271 30 1 DIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccccc2)c1 13525550 BNUJXKLKLWZLCQ-IBGZPJMESA-N 306.409 4.123 30 1 DIEF CCCCCCC/C=C/[C@H](F)[C@H](CO)NC(=O)CCCCC 43335475 MTHULKGLWWMNNJ-CPQFKCLQSA-N 315.473 4.299 30 1 DIEF C[C@@H]1N=C[C@@]23CCC4=C(C=CC5=CC(=O)CC[C@]54C)[C@H]2CC[C@@H]13 255244639 NGTKNHSCWXSHGF-RHEATDNASA-N 307.437 4.428 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(Cl)n1 587910781 RWUDCZHTJNTASD-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@H]2CC[C@@](C)(O)C=CC1 2356529287 ABXZFOZVZWDICN-MUGJNUQGSA-N 318.457 4.077 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@H]2CC[C@@H](C)[C@@](C)(CC1)[C@@H]2C=O 2356678152 VEIJXOFPJWWIIJ-UXESJPJBSA-N 318.457 4.101 30 1 DIEF CCCCCOc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1 13443926 QPLGKQMBCZTPRQ-UHFFFAOYSA-N 320.388 4.453 30 1 DIEF N#CCCCOc1ccc(-c2ccc(N)c3ccccc23)cn1 38847134 SOKDGVJLAQCRHM-UHFFFAOYSA-N 303.365 4.167 30 1 DIEF CSc1c(C)c(-c2ccc(Cl)cc2)c(C#N)c(N)c1C#N 40564353 CDHWMBZEXRBDNC-UHFFFAOYSA-N 313.813 4.363 30 1 DIEF C=C(C)[C@H]1CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC 96086124 ZKQCHMDFCJRXNI-DNVCBOLYSA-N 302.414 4.050 30 1 DIEF C=C(C)[C@@H]1C/C=C(\C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 101569308 MAFNJZZUTPINDH-XHSHRELFSA-N 318.457 4.472 30 1 DIEF C#Cc1ccc(F)cc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587466043 ILEMWKXSNAQLAZ-LJQANCHMSA-N 324.351 4.172 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(SC)cc1O 587919596 QVAUJODJQKJVEW-UHFFFAOYSA-N 304.798 4.176 30 1 DIEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NO)CC[C@@H]12 2356613946 CWINRPKWTQFSKW-LXSMPZMBSA-N 305.462 4.220 30 1 DIEF CCC1=C(Cc2ccoc2)C(=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O 15251193 RSNNYUGKTVPAHT-MBOZVWFJSA-N 316.441 4.305 30 1 DIEF biogenic NC(N)=NCc1cccc2c(-c3ccc(C4CC4)cc3)cccc12 95594760 MFLNFXYSADUHAA-UHFFFAOYSA-N 315.420 4.158 30 1 DIEF CCCCCCCCCCC[C@@H](O)[C@@H](O)CCCCC(=O)O 102183437 HAJRXPMGHGMWRY-SJORKVTESA-N 316.482 4.274 30 1 DIEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 231213035 BPVLHHCARIEPNP-OCBLOMHFSA-N 306.490 4.473 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(Cl)c1 587908990 GVNZAMLIUBNWCX-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF Cc1c(F)ccc2c1[C@@](c1ccc(C#N)cc1)(C1CCC1)NCC2 962144631 LNRSLCFWOAZFKD-NRFANRHFSA-N 320.411 4.195 30 1 DIEF C#Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=N)c1 1772610072 BVMFMIUXVWXWBN-UHFFFAOYSA-N 321.383 4.153 30 1 DIEF CC(C)=CCC[C@H](C=O)[C@H]1CCC(=CCCC(C)=CCO)CO1 2356396704 UCKHUGXNJNCONK-WOJBJXKFSA-N 320.473 4.372 30 1 DIEF C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccncc1 24071 WYCMPKPVJANJQL-PXLXIMEGSA-N 301.393 4.118 30 1 DIEF Cc1cc(NC[C@H]2CC/C(=C\C=C\c3ccccc3)C2=O)no1 5856527 AUBHZACVUVUIEZ-HWNHDZKRSA-N 308.381 4.014 30 1 DIEF CC#CCN(Cc1ccccc1)Cc1cc2ccccc2n1C 13807951 RSBJDNJJMPGVDI-UHFFFAOYSA-N 302.421 4.204 30 1 DIEF COc1c(C)c(C)c2c(c1C)CC[C@](C)(/C=[N+](\[O-])C(C)(C)C)O2 28470259 NFCTVEDMKFWSFF-GTBBCORBSA-N 319.445 4.084 30 1 DIEF CCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 43408937 WODIFPGOPHHDSJ-UHFFFAOYSA-N 324.417 4.491 30 1 DIEF CC1=C/C(=N/NC(=S)Nc2ccccc2C(F)(F)F)CC1 82070636 YPEYOLUOCRLOSH-VXLYETTFSA-N 313.348 4.088 30 1 DIEF CCCCCCCC[C@@H](O)[C@H]1CC[C@H](CCCCC(=O)O)O1 85854865 XAYWWYNAKCODPX-GVDBMIGSSA-N 314.466 4.291 30 1 DIEF N#Cc1ccc2nc(CCCCCCCCCCCO)[nH]c2c1 586894626 PHAHSHBZMQVAOL-UHFFFAOYSA-N 313.445 4.480 30 1 DIEF C[C@]1(c2ccccc2C#N)CC(=O)c2ccc3c(c2O1)CCCC3 587507056 QYWMJBQFJAWZKV-OAQYLSRUSA-N 317.388 4.318 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C\C(C)=O)c1 587904568 QGRWSGDQGWNOSM-SREVYHEPSA-N 310.780 4.351 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCC2(C)C 587907055 CXRLVGWEHVKVGH-UHFFFAOYSA-N 311.812 4.452 30 1 DIEF NN=C(N)c1ccc2cc(/C=C/c3cccc(Cl)c3)ccc2c1 1857751735 LNWYTBMEFHZWJB-SNAWJCMRSA-N 321.811 4.243 30 1 DIEF C=C(C)[C@@H]1CCC2=C[C@](O)(C(C)C)CC[C@]23OC(=O)CC[C@@]13C 2356398416 ZCZSUKMDYVTMIA-LEAZDLGRSA-N 318.457 4.162 30 1 DIEF C=CC(=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O)CO 2356587772 WQMFCKGZGOSYJD-LCLWPZTBSA-N 318.457 4.345 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC(C)=CCCC(C)=CC[C@@H]12 2356587810 YOAADYNXXZGBQN-DMUMMCEESA-N 316.441 4.489 30 1 DIEF CCCCCCCCC[C@@H](O)CC(=O)c1c(O)cccc1O 1649926 HEJOJEMDIXLBRW-CQSZACIVSA-N 308.418 4.172 30 1 DIEF biogenic C=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C\C 14450594 LHZDXRMTFYWFRM-KSEJUSODSA-N 314.425 4.312 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=CCOC1=O 14486415 KKASOYAANVVLAB-RZQQEMMASA-N 316.441 4.228 30 1 DIEF biogenic C=C(C)[C@@H]1Cc2c(OC)cc(OC)cc2[C@H](O)[C@H]1c1ccccc1 14920323 FOIFXGNTOSLLEH-NDXORKPFSA-N 324.420 4.269 30 1 DIEF biogenic C=C(CCCC)C(=O)c1ccc(O[C@@H](C)C(=O)OC)c(C)c1C 28713771 NUQWMKSIJGEWOF-HNNXBMFYSA-N 318.413 4.173 30 1 DIEF C=CCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 40916723 FIKDXYJPDDGULB-RLLQIKCJSA-N 314.425 4.346 30 1 DIEF CCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 45355898 BRPRTDQSLVFYMR-XMHGGMMESA-N 312.369 4.448 30 1 DIEF in-vivo N#C[C@H](/C=N/c1cc(C(F)(F)F)ccc1Cl)C(=N)S 56689536 BQUGPEQAOGLWFX-TTZASZJJSA-N 305.712 4.108 30 1 DIEF CCCCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1 299822278 PLEAKNYGNSNCFB-QJQDQWMRSA-N 317.458 4.074 30 1 DIEF C#Cc1ccc(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502972 JLEVYYRAIKDFPS-HXUWFJFHSA-N 320.363 4.392 30 1 DIEF CCCCCCCCCCc1cc2c(O)nc(O)nc2nc1C 587561680 UTJPLXRMBAARAV-UHFFFAOYSA-N 317.433 4.428 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1C(C)(C)CN2 587911637 YHKWTQPQKBYVHI-UHFFFAOYSA-N 311.812 4.452 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c2c1CCC2=O 587917367 HLKHSOWSSBJXAN-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@]3(O)C=CC(=O)C=C3C[C@]21C 2356605602 LXQDWCKFOFPGCA-SSSFQFABSA-N 312.453 4.356 30 1 DIEF Cc1ccc(O)c(C(O)=CC(=O)c2ccccc2OC(C)C)c1 2356863144 VDWHPFPUBSJBQJ-UHFFFAOYSA-N 312.365 4.270 30 1 DIEF CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21 38157507 FFPQMEKJLSQRGV-XLIONFOSSA-N 301.498 4.274 30 1 DIEF CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)CO)C2 49780577 FDWNCOPDJMZWAI-NHCUHLMSSA-N 317.517 4.404 30 1 DIEF CCCOc1cccc(/C(CSc2ccccc2)=N/O)c1 95578014 HIZHVFSTDARODI-ISLYRVAYSA-N 301.411 4.446 30 1 DIEF C=C1CCC[C@H]2[C@@](C)(C/C(O)=C(/CO)CCO)[C@@H](C)CC[C@@]12C 169309031 OBPMEEJWVNFCTQ-SPMLMXETSA-N 322.489 4.362 30 1 DIEF N#Cc1c(-c2c[nH]c3cc(F)ccc23)[nH]c2cc([N+](=O)[O-])ccc12 587645852 MLFHZUKOSKEWDM-UHFFFAOYSA-N 320.283 4.235 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(N)ccc2ccccc12 587910981 CPPDQTLFHYPEFY-UHFFFAOYSA-N 307.780 4.484 30 1 DIEF CCOc1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916397 JGSJRUSODWMBJY-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF N#Cc1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=N)cc1 1772573453 KKLYISIHTQDZQO-UHFFFAOYSA-N 322.371 4.044 30 1 DIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCO 2356572006 MPRQZSZQZSSFCW-LFZDHENXSA-N 306.490 4.475 30 1 DIEF C=C(CCC=C(C)C[C@@H](O)C=C(C)C)[C@H](O)CCC(C)=CCO 2356762544 DMYRJIPUYNBFRS-VQTJNVASSA-N 322.489 4.066 30 1 DIEF Nc1cccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1 299835511 WWLRDWSWQKPQAH-CYBMUJFWSA-N 311.406 4.277 30 1 DIEF Fc1cc2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc2cc1C(F)(F)F 587093344 LRAHHTONBWUYIY-WHFBIAKZSA-N 312.188 4.387 30 1 DIEF N#Cc1cc(O)cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 587189515 DABHDPNTMGKYEY-UHFFFAOYSA-N 304.136 4.114 30 1 DIEF CCCn1c(C)cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c1C 587647438 IKNHSYIGGXGXKT-UHFFFAOYSA-N 322.368 4.443 30 1 DIEF CC=C1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356572651 ILEFDVKRZHNRNV-PURCUHPLSA-N 310.437 4.420 30 1 DIEF CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2356581669 FMTFEIJHMMQUJI-NXHRZFHOSA-N 316.441 4.392 30 1 DIEF CC1=CC[C@@H]2[C@H]3C(C(C)C)=C[C@H](O)[C@@]3(C)CC[C@@]2(C)CC1=O 14447160 LNHJZZJINJOOJE-MTEHYEEQSA-N 302.458 4.291 30 1 DIEF C=CC[C@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21 26295848 YMZIKEZWKQJIPN-DJJJIMSYSA-N 313.397 4.246 30 1 DIEF CCOP(=O)(C#Cc1ccc(C(F)(F)F)cc1)OCC 199514896 IJJLCICXACHAQP-UHFFFAOYSA-N 306.220 4.281 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@@H]2CC1 238783223 OJSKJQFODPKTBT-MUJBESKKSA-N 304.474 4.085 30 1 DIEF CC[C@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586889457 LMLUFJJUZLSSFH-YMTOWFKASA-N 304.191 4.101 30 1 DIEF N#Cc1cccc2nc(Cc3ccccc3C(F)(F)F)[nH]c12 587107884 XBTGEFYEEVJXCH-UHFFFAOYSA-N 301.271 4.044 30 1 DIEF O=C1C(c2ccc(F)cc2)=C(c2ccncc2)c2ccccc21 1772651873 RLMKYIPSINLDKX-UHFFFAOYSA-N 301.320 4.376 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](O[C@H](C)CC)[C@@H]12 2356385438 NSFZVJFVCBMEKU-BZZMCLGOSA-N 304.430 4.344 30 1 DIEF CCCCCCCCCCCCC=CC[C@H](O)C[C@@H](O)CO 2356519367 YPZCQHSGCUITIP-RBUKOAKNSA-N 314.510 4.348 30 1 DIEF C[C@]1(C(=O)O)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@@H]32)C1 102395761 AJXRWZCVCLQXAV-IBDIHCAMSA-N 320.429 4.105 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)C(=O)CC[C@]12C 2356582096 VINLDSTZNWURGA-RXFYRGCNSA-N 302.458 4.149 30 1 DIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@@H]1[C@@H]2C1(C)C 2356727086 GJIZSYSMPFMNED-UPVHLDGESA-N 318.457 4.162 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CCC2=C(C)CO[C@H]2C=C(C)CC[C@@H]1O 2356844307 NTIJUNZGVNGBCH-LWYYNNOASA-N 318.457 4.077 30 1 DIEF C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]32C)O1 4546620 NDROUXDZPPPVIM-MRBRGOBGSA-N 320.473 4.037 30 1 DIEF biogenic C#CC(=O)/C=C/CCCCCCCCCC/C=C/[C@H](O)C#C 96911134 GGYYBTJLJDDYPT-LRTLSRJTSA-N 300.442 4.196 30 1 DIEF C=C1CC[C@H](O)C=C(C)C[C@@H]2[C@@H]1C[C@]2(C)C[C@H](O)C=C(C)C 2356799741 UUFPLRVJFPRBBN-UTBUEMAESA-N 304.474 4.393 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCc1ccoc1 8681390 XDYGCIOWNPNVIH-MISYRCLQSA-N 316.441 4.305 30 3 DIEF biogenic,in-vitro COc1ccc([C@H]2CC(=O)C=C(c3ccccc3)C2)cc1OC 36388267 REEYCKIIDIDNPX-QGZVFWFLSA-N 308.377 4.234 30 3 DIEF CCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 43640892 LRXADNKRWYTRKB-UHFFFAOYSA-N 316.445 4.428 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CCC(=O)/C(C)=C\C[C@@H]12 73165395 MWYQRKSBBTVTOQ-GXHOQLSRSA-N 314.425 4.456 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cnc(O)cc2c1 587909129 QUFCUMACSLJZKP-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF CCCn1cc(C#Cc2cc(Cl)ccc2OC)c(C2CC2)n1 587909572 UZFQDECEIRBBEZ-UHFFFAOYSA-N 314.816 4.232 30 1 DIEF CC(C)=CC(=O)CC(C)=CC[C@H]1O[C@@]1(C)C=CCC(C)=CCO 2356422937 YWIMDMMGJHSTKV-UXHICEINSA-N 318.457 4.291 30 1 DIEF C=C(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@@H](C)C[C@@H]1OC(=O)C(C)=CC 2356686982 ZKFDRXXLYBOAKO-AMVTXUCVSA-N 316.441 4.392 30 1 DIEF C[C@@](O)(c1cccc(F)c1)c1nc(-c2cccc(C#N)c2)cs1 61930291 LENQYYJTIUYGGQ-GOSISDBHSA-N 324.380 4.077 30 3 DIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CC/C(C)=C/CC/C(C)=C/C[C@H]12 32303245 YOAADYNXXZGBQN-JHGRZQMTSA-N 316.441 4.489 30 1 DIEF C/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1nccs1 49069213 PACKVAPVYOEZAZ-DEDYPNTBSA-N 322.389 4.391 30 1 DIEF C[C@@H]1CCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 169343922 PDYXKDJORCGTSQ-VFDYIDLISA-N 316.386 4.306 30 1 DIEF C/C(=N\OCC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1 169344779 DYNJDSRRHYNWTI-WOJGMQOQSA-N 309.793 4.213 30 1 DIEF C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356661148 ZDLSXZNQQZXTON-NLQOIQDVSA-N 316.485 4.371 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)C2=O 2356670621 VXHXPUWLVSAWNZ-DMGFCFIOSA-N 302.458 4.435 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@H]2CC[C@H](C)[C@@](C)(CC1)[C@@H]2C=O 2356678153 VEIJXOFPJWWIIJ-VBQNUUEISA-N 318.457 4.101 30 1 DIEF C=C[C@H](C)CC[C@@H]1CCC[C@]2(CC[C@@H](C)[C@@H](CCCO)O2)O1 2356705114 VZAZVJQJHJTESF-APAFKAMOSA-N 310.478 4.442 30 1 DIEF O=C(O)CC/C(=N\Nc1ccc(Cl)cc1)c1cccs1 4979267 IMKABNAKMJOVEW-SFQUDFHCSA-N 308.790 4.083 30 3 DIEF CC(C)(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1 45386221 MVFGQUVUSODWPN-UHFFFAOYSA-N 320.436 4.432 30 1 DIEF C=C1CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 145510598 VVCJPKYUROBSPS-TYPHKJRUSA-N 309.453 4.027 30 1 DIEF C#Cc1cccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 586881693 ZASFZFRYPFSXHX-UHFFFAOYSA-N 304.246 4.369 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(Cl)cccc1C#N 587901438 CGISRGXCPPUFPF-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF Cc1c(F)ccc2c1[C@](c1cccc(C#N)c1)(C1CCC1)NCC2 962085758 ALFWDUIIZPLTOX-OAQYLSRUSA-N 320.411 4.195 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C[C@H]1O 2356562883 HTUPTVDNBWCUJL-SUPRNMTFSA-N 302.458 4.291 30 1 DIEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 33830766 MJHWZTRFACWHTA-IQIJGOEISA-N 306.490 4.476 30 1 DIEF COc1ccc2c(N/N=C/C=C\c3ccccc3)ccnc2c1 64573964 IBINAAGFTOSQHQ-ZKEXFKQASA-N 303.365 4.355 30 1 DIEF CCN(CC)CC#CCC(=O)C(c1ccccc1)c1ccccc1 89455155 CHKZTUMZZKNFAZ-UHFFFAOYSA-N 319.448 4.123 30 1 DIEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC/C(CO)=C/C[C@@H]12 143444776 KXVIJXIRUBWYDB-MRKLQJMOSA-N 316.441 4.250 30 1 DIEF Cc1ccc2[nH]c(C)cc(=NN=CC=Cc3ccccc3)c2c1 1857593392 JJJUFNIFXKHFBQ-UHFFFAOYSA-N 301.393 4.385 30 1 DIEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)CC(=O)CC(C)C)C[C@@]12O 2356406304 SULKXQMMQODDRN-JKTDJZPLSA-N 320.473 4.084 30 1 DIEF C[C@@H]1CC[C@]23OCC(=O)C2=CCC[C@H]3[C@@]1(C)CCc1ccoc1 2356438823 UGNFHYJLMKPGRE-DPZWOIPNSA-N 314.425 4.323 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(CO)[C@H]3CC[C@]12C 2356615744 JDQKYJMDLPQIBX-QUABHHHHSA-N 312.453 4.069 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C 2558157 CLGDBTZPPRVUII-VDWQKOAOSA-N 306.490 4.473 30 1 DIEF COc1ccc(F)cc1C(=O)/C=C/c1cnc2ccccc2c1 40576221 RNQZFWNFPGNNAO-SOFGYWHQSA-N 307.324 4.279 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 84633032 ZGGQYGIKHFZLQI-CZKCSJLSSA-N 304.474 4.227 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 238771734 UCTWDHCQJPTNMZ-MAPHFDCTSA-N 302.458 4.367 30 1 DIEF CC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CC/C(=C\CO)CO 238778086 LFYMJFPNNFFEMZ-WWPZXGFGSA-N 322.489 4.308 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ncc(Cl)cc12 587911061 GPXLNKLAUDVUBV-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)cn2c1 587912772 NQKSGDNJAMVJKZ-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772572212 QGTGKILJKYYJTI-FUGURDJDSA-N 313.426 4.163 30 1 DIEF O=C1/C(=C/c2ccc(OC(F)(F)F)cc2)Cc2c(O)cccc21 1772615447 CNKWQEYKFJURKK-DHZHZOJOSA-N 320.266 4.113 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@H]1C(C)(C)C(=O)CC[C@]21C 2356445483 CNPYFRQWRZBIEN-NHQIJDEQSA-N 318.457 4.101 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)C2=CC1=O 2356665198 XQBHHXNGWFYUCY-FIYPYCPBSA-N 300.442 4.211 30 1 DIEF O/N=C/c1c(Cl)cc(-c2ccc(O)c(F)c2)cc1Cl 28819914 SEWHMAAOEMKPKA-UBKPWBPPSA-N 300.116 4.313 30 1 DIEF C=C[C@H](c1ccccc1)[C@@H]1C(=O)CC2(CCCCCC2)OC1=O 58634828 XLWZRXCOFKLDGN-SJLPKXTDSA-N 312.409 4.181 30 1 DIEF C=C1CC[C@H]([C@@H](C)CCC=C(C)C)[C@H](O)[C@@H]2[C@@H]1C=C[C@]2(C)O 238773407 CSSNLWVFCWOUIA-CHZZJNJQSA-N 304.474 4.249 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C)cc(O)nc2c1 587907109 DOQMTIVKISOAMI-UHFFFAOYSA-N 323.779 4.311 30 1 DIEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ccc(Cl)cc12 587913389 SBQCHZNQLYSPJD-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)[C@@H]4C[C@]4(C)[C@]3(O)CC[C@@H]2C1 2356486576 XNYPADCVPUHEKE-CZOCOAOWSA-N 300.442 4.045 30 1 DIEF C[C@@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC(=NO)C2=O 2356745977 KGLKVWLSEPPSBO-BHCCHWJASA-N 301.430 4.349 30 1 DIEF CC(=O)N(O)[C@@H](c1ccc(OCc2ccccc2)cc1)C(C)C 29571057 FIHAHFAEXHISQH-LJQANCHMSA-N 313.397 4.200 30 1 DIEF C=C[C@H]1CN(CC)CC[C@H]1CCC(=O)c1ccnc2ccccc12 84725430 SYWMOQKFZSJSJC-DLBZAZTESA-N 322.452 4.342 30 1 DIEF Cc1cc(/C=C2\Cc3c([nH]c4ccccc34)C2=O)cc(C)c1O 169327421 UARREZXQHNRRPL-NTEUORMPSA-N 303.361 4.313 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2[C@H](O)C1 215491659 XSFKYBKBHXNLJA-GHSJJHLASA-N 304.474 4.083 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1[C@H]3O 238770183 WAEGYYNVNMJKJG-AAAYVJRRSA-N 318.457 4.011 30 1 DIEF CCCCCCCCCCC[C@H](O)Cc1cc(O)cc(=O)o1 263614369 ICCRUNGFVSMBMK-HNNXBMFYSA-N 310.434 4.170 30 1 DIEF in-vitro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c1ccc2c(c1)C(=O)C=CC2=O 13407930 ZTWALEDNTBGZIQ-SBHAEUEKSA-N 324.420 4.148 30 1 DIEF biogenic COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)c(F)c1 40576277 WAPYYCSKOLTXDN-RMKNXTFCSA-N 307.324 4.279 30 1 DIEF CC1=C2C=C3C(=O)c4ccc(O)cc4C(=O)[C@]3(C)C(C)=C2CC1 238752109 BNTDFBZWFWETQJ-HXUWFJFHSA-N 306.361 4.144 30 1 DIEF CCc1sc(C(=O)O)cc1C#Cc1cc(Cl)ccc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c1cnc2ccc(Cl)cc2c1SCCC#N 84727494 OFIYQMZOBQYYFZ-UHFFFAOYSA-N 320.801 4.071 30 1 DIEF C=CCc1cccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c12 587058425 VKHHOYABLQXDJX-OAHLLOKOSA-N 311.816 4.187 30 1 DIEF Cc1cc(Cl)cc2c(C#N)c(-c3cccc4c3OCCO4)[nH]c12 587624536 LMJGNHOXNWSDPQ-UHFFFAOYSA-N 324.767 4.440 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)cc1[N+](=O)[O-] 587900112 HKMONGKCWKPCHS-UHFFFAOYSA-N 315.756 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C#N)c1 587902592 ZUQZZWOWARQXFF-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)[nH]c2c1 587907664 RAYPLZDMKFHWOM-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(F)c1C 587916641 PWEYFKPGTZZZNH-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF Cc1ccc(C)c2c1CCC(=Cc1ccccc1[N+](=O)[O-])C2=O 1857626308 NVJOSODXVCETMD-UHFFFAOYSA-N 307.349 4.424 30 1 DIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CC(=O)O)CO 2356498635 YWQXLXJRRXQFAE-QKLQHJQFSA-N 318.457 4.345 30 1 DIEF CC=C1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 2356572653 ILEFDVKRZHNRNV-WPLSPGFVSA-N 310.437 4.420 30 1 DIEF CC1=CCCC(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@H]2CCC(C)=CCC1 2356804565 ZGAZCBMAGKPFFL-CMKODMSKSA-N 316.441 4.490 30 1 DIEF S/C(Cc1ccccc1)=N\N=C\c1ccc2ccccc2n1 13589611 ATRFONMDSXQGCL-CPNJWEJPSA-N 305.406 4.140 30 1 DIEF CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1=O 49601335 MRGKHDWUXCFJLK-JQERWDHBSA-N 316.441 4.385 30 1 DIEF N#Cc1cccc(-c2csc(Nc3cc(F)ccc3O)n2)c1 95920706 WLSORBAAVBPTGJ-UHFFFAOYSA-N 311.341 4.270 30 1 DIEF in-vitro CCCCCCCCCC[C@H](O)[C@@H](O)CCCCCC(=O)O 102183444 AZZCJRLYIUPWQJ-IRXDYDNUSA-N 316.482 4.274 30 1 DIEF CC[C@@H]1OCCC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586914542 WHWRPSFQBGDAPH-YGRLFVJLSA-N 323.318 4.126 30 1 DIEF C=CCc1cccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587016830 OJJKVYLYWAGOII-AWEZNQCLSA-N 311.410 4.266 30 1 DIEF CC(C)C1=CC2=CC(=O)[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@@H]2CC1 2356798602 SRNCVROELGQOTC-LMCOJAPRSA-N 302.458 4.293 30 1 DIEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)cc3)c2n1 40423703 NBGPZVOSSKGURJ-UHFFFAOYSA-N 314.323 4.303 30 1 DIEF C/C(COc1ccccc1)=N\Nc1nc(-c2ccccn2)cs1 95574037 YVBKKPHOTGEJHO-DEDYPNTBSA-N 324.409 4.072 30 1 DIEF N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587501585 CDHGIKKBLJJMRW-LJQANCHMSA-N 321.351 4.283 30 1 DIEF N#Cc1c(-c2ccc(N3CCCC3)cc2)[nH]c2cc(F)ccc12 587637258 YYNYDCOVIVZJGV-UHFFFAOYSA-N 305.356 4.446 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(F)cc2c1 587917973 XMKFPOCBVUGYPA-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF CCOP(=O)(OCC)[C@@H](CS)CCc1ccccc1 1772584508 QYELYSWQAQKLKW-CQSZACIVSA-N 302.376 4.184 30 1 DIEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2C1 2356359841 UAPDNZOJLOTHKM-UEDWAMCQSA-N 306.490 4.451 30 1 DIEF CC(=O)[C@H]1CC[C@H]2C[C@@H]3[C@@H](CCC4=CC(=O)CC[C@H]43)C[C@@]21C 169338157 CANVBCBOGJHJRD-VQSWZGCSSA-N 300.442 4.333 30 1 DIEF C=C1C(=O)O[C@H]2CC(C)=C[C@@H](O)CC(C)=CCCC(C)=CC[C@H]12 253676220 BIDNFRVXQJTBCI-OTWHNJEPSA-N 316.441 4.248 30 1 DIEF C#Cc1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1 586879081 DMZIXJROXHQHNB-UHFFFAOYSA-N 315.145 4.113 30 1 DIEF Cc1nc2c(C)ccc3c2c(c1CCC=O)-c1ccccc1C3=O 587099373 GJNBUIXUYSNGLR-UHFFFAOYSA-N 315.372 4.195 30 1 DIEF COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587902564 YTRSZGJGITXWRJ-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc[nH]n2)s1 587921342 ZYLSXCRXEPFXRU-UHFFFAOYSA-N 314.797 4.200 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)[C@H](O)CC[C@]21C 2356798709 SUGHBXLTPIMPNS-DLVXIWMQSA-N 302.458 4.291 30 1 DIEF CC(=O)O[C@@H](C)CCCC/C=C\C#CC#C/C=C/C=C\Cl 145669655 PWMZDYHHBKGSKS-BVDOMULESA-N 304.817 4.370 30 1 DIEF C=CCc1cccc2nc([C@H](O)[C@H](C)c3ccc(C)cc3)[nH]c12 586885582 COAMSEPMJMFEQF-AUUYWEPGSA-N 306.409 4.437 30 1 DIEF C[C@]1(c2ccc(C#N)s2)c2c(F)cccc2C[C@@H]2CCCN21 963088282 DIKHTASQUCOJGH-UGSOOPFHSA-N 312.413 4.043 30 1 DIEF CCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 1857636309 PTFMKMIGMCPCHY-YBEGLDIGSA-N 304.375 4.306 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2[C@@]2(O)OCC3=C2CC[C@H](C)[C@@]3(C)CC1 2356490579 OGWUAOXLICPHRC-UYYRZJCPSA-N 318.457 4.116 30 1 DIEF C=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 105385483 HTMTYKDTAFIWHG-BOFPYLFWSA-N 302.414 4.146 30 1 DIEF CC1=C2CC[C@@]3(C)O[C@@H]3CC[C@](C)(O)/C=C/C/C(C)=C/[C@@H]2OC1 238753265 ABXZFOZVZWDICN-UOWUSRDHSA-N 318.457 4.077 30 1 DIEF C#CCC1(c2nc3c(Cl)c(Cl)cnc3[nH]2)CCCCC1 586877847 SBHMJXQBZAPZFY-UHFFFAOYSA-N 308.212 4.490 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OCC(C)=C2CC1 2356329805 LZVSZONHJCIUBX-FFGOWVMKSA-N 318.457 4.077 30 1 DIEF C=C[C@](C)(O)C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356433775 UJWQIBVPUKAAAE-CZKCSJLSSA-N 306.490 4.473 30 1 DIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@H]1[C@H]2C1(C)C 2356727084 GJIZSYSMPFMNED-QCGKBLCVSA-N 318.457 4.162 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1cnc[nH]1 587901745 QBJMSYOJVXWGNA-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@]2(C)CCCC(C)(C)[C@@H]2CC1 2356335546 CHRNFZZARNTWCF-QPAVJXABSA-N 300.442 4.189 30 1 DIEF CO[C@@]1(c2ccc(C)cc2)C(=O)C(c2ccccc2)=C1OC(C)C 367456 PQGDTARGOHZAES-NRFANRHFSA-N 322.404 4.256 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(C(O)O)CCC[C@@]32C)C1 59066384 UKPKCEDWXTYXKB-FLFBIERCSA-N 304.474 4.432 30 1 DIEF in-vitro CCCCCCCCCCC[N+](C)(C)[B@@H-](Br)C#N 299809678 MKYDQNPZCULRHC-OAHLLOKOSA-N 317.124 4.272 30 1 DIEF CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C 2356845055 OAYVNTJIQBDDEZ-PJPRDRFHSA-N 314.469 4.435 30 1 DIEF Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 95872439 HATZMBUGJIBSIP-FQEVSTJZSA-N 321.424 4.093 30 3 DIEF N#Cc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1 95576685 WYEUFRHZTQAWPH-MFOYZWKCSA-N 310.407 4.189 30 1 DIEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1F 103199043 SKAVZHLFDFYTEA-GWCFXTLKSA-N 308.784 4.008 30 1 DIEF CC(=O)C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(C)=O 473248215 LZIUJHWSRDRSEV-UHFFFAOYSA-N 303.361 4.396 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@H](F)C2=O 2356314273 WVGGMHNJNOYSMF-KQHFAPEESA-N 304.405 4.035 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)C[C@H](O)C=C(C)C 2356434883 IKXIVNZTCBGGLZ-KDQPAEPOSA-N 304.474 4.083 30 1 DIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4C(C)(C)C(=O)CC[C@]43C)(C2)[C@H]1O 2356562242 QPSIIKWZPZNTQE-ZOKGEJJOSA-N 302.458 4.125 30 1 DIEF CC1(C)[C@H]2CC[C@](C)(O)[C@H]1CC[C@@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1C2 2356784784 QAKDMKNAZDPAHI-BSIBEFJDSA-N 322.489 4.069 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@@H]3CO3)CC[C@H]12 5765812 NQXNNCAQMVIHBL-AZUSZAEESA-N 320.473 4.135 30 1 DIEF biogenic N#Cc1cc(F)cc(-c2ccc3[nH]c(=O)n(C4CCCC4)c3c2)c1 28461900 JZRXXDCMGOZNML-UHFFFAOYSA-N 321.355 4.122 30 1 DIEF CC(=O)ON(C(C)=O)c1ccc(/C=C2\C=Cc3ccccc32)cc1 36381128 SEKKJGOSEOTOTN-QGOAFFKASA-N 319.360 4.085 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1 40880643 XSFKYBKBHXNLJA-ASZLNGMRSA-N 304.474 4.083 30 1 DIEF O=C(CCCCCCC[C@H](O)c1ccc2ccccc2c1)NO 103207143 ZGPKOOYGJPMUTB-SFHVURJKSA-N 315.413 4.109 30 1 DIEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C=C/OC 238749295 NLLSHZUFFBWYOP-WYBUNSPISA-N 308.425 4.049 30 1 DIEF C[C@@]1(C#Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520589 ADFOILJEJRULLY-JOCHJYFZSA-N 316.400 4.341 30 1 DIEF C#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587526823 SZSZMXGYFWTZKG-FQEVSTJZSA-N 302.373 4.253 30 1 DIEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2cccc([N+](=O)[O-])c12 587646738 JKJSABAYOZSUGO-UHFFFAOYSA-N 303.277 4.361 30 1 DIEF CC[C@@H]1OC(=O)CCCC=CCC=CCC=C[C@@H]2[C@@H]1C[C@@H]1O[C@@H]12 2356391237 LWCPMCAZCAZIDQ-AISVETHESA-N 316.441 4.344 30 1 DIEF O=C1C(O)=Cc2c(-c3ccc(O)c(O)c3)ccc3cccc1c23 14455485 ZNAZPYKRTNDUEJ-UHFFFAOYSA-N 304.301 4.013 30 1 DIEF endogenous,in-man S=C(N/N=C/c1ccccc1-c1ccco1)Nc1ccccc1 40848015 IINFZTXDLCQQDQ-CPNJWEJPSA-N 321.405 4.267 30 1 DIEF CCCCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 43780963 CEUCDWIAJPEORO-GOSISDBHSA-N 300.507 4.093 30 1 DIEF CSC(=CC(=O)/C=C/c1ccc(-n2ccnc2)cc1)SC 95574893 WPNBQWKOAYETOM-VMPITWQZSA-N 316.451 4.022 30 1 DIEF CN1Cc2cc(C#N)ccc2[C@@H](c2ccc3sccc3c2)C1 164720453 VBHKUWHGDVHSSQ-GOSISDBHSA-N 304.418 4.350 30 1 DIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@@H]1OC(=O)/C(C)=C/C 238732836 XUECAAQFUXYSPL-HQPNXMAWSA-N 318.457 4.424 30 1 DIEF Cc1ccc2[nH]c(C)cc(=NN=Cc3ccccc3Cl)c2c1 299810727 YHJAKZPZWMYCAQ-UHFFFAOYSA-N 309.800 4.373 30 1 DIEF C#CCC1(c2nc3cc(C(F)(F)F)cnc3[nH]2)CCCCC1 586877941 YBGPXJHXFUBUIM-UHFFFAOYSA-N 307.319 4.202 30 1 DIEF Cc1ccc2c(ccc3[nH]c(-c4ccc(F)cc4C#N)nc32)n1 587158585 OWFHEKOQPQWMBH-UHFFFAOYSA-N 302.312 4.097 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1[N+](=O)[O-] 587899366 CCMJGSFZOVCKSN-UHFFFAOYSA-N 322.147 4.310 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C=O)n(C)c2c1 587908011 YVZKUXJIHASJSV-UHFFFAOYSA-N 323.779 4.053 30 1 DIEF C=C[C@](C)(O)C[C@@H](O)C=C(C)CCC=C(C)C[C@@H](O)C=C(C)C 2356604531 YLZJACPBIZCWRA-UFYCRDLUSA-N 322.489 4.064 30 1 DIEF C=C(C)[C@@H]1CC[C@@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@]312 2356642994 BHISOVHYFGGJLO-PWIZWCRZSA-N 310.393 4.262 30 1 DIEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356550879 MJHWZTRFACWHTA-ZGXWSNOMSA-N 306.490 4.476 30 1 DIEF CC(C)=C1C=C2C(=O)C[C@@H]3[C@](C)(CO)CCC[C@@]3(C)[C@H]2CC1 2356789881 DVLOHIXQSQOMSK-RNQOJCNYSA-N 302.458 4.437 30 1 DIEF Cc1cccc(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F 5508828 WKKFRUKEJSYAAA-UHFFFAOYSA-N 317.204 4.075 30 1 DIEF biogenic [N-]=[N+]=Nc1ccc2c(c1)C(c1ccccc1N=[N+]=[N-])=NCC(=O)N2 13803735 IYVLGVHRRFSIIL-UHFFFAOYSA-N 318.300 4.360 30 1 DIEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C=O 33803678 ZCTUNYRXJKLWPY-NDIRWYAASA-N 316.441 4.075 30 1 DIEF in-man COc1ccc2c(N/N=C\C=C/c3ccccc3)ccnc2c1 64573963 IBINAAGFTOSQHQ-UDCNTUQDSA-N 303.365 4.355 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)C[C@@H](O)[C@H](O)[C@@]3(C)[C@@H]2CC1 95910639 OXIPJTAOVDZSNN-OXAWTZHMSA-N 304.474 4.083 30 1 DIEF biogenic,in-vitro NS/C=N/N=C(\CCc1ccccc1)c1cccc(Cl)c1 169696999 OXKXYNNABZVGMP-YEFHWUCQSA-N 317.845 4.312 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]2CC1=O 238772788 XSAIAQPPQRTIGN-AFJOWOCMSA-N 302.458 4.291 30 1 DIEF N#Cc1cccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12 587084641 FCTLTROIHRQTNS-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF C=C(CCC=C(C)CCC=C(C)CC(=O)C=C(C)C)[C@@H](O)CO 2356418054 WALNBYJTLJXJLX-FQEVSTJZSA-N 320.473 4.274 30 1 DIEF CC=C(C)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 2356752753 OFSBFWXBNNYYOG-CYBMUJFWSA-N 302.370 4.112 30 1 DIEF Brc1ccc2c3c1[C@H]1O[C@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 6009848 DRKTVMCQLWVGFV-XUWVNRHRSA-N 313.150 4.368 30 1 DIEF C(#Cc1cnc2ccccc2c1)CN1CC=C(c2ccccc2)CC1 26951994 WEEOEJDXDFWPPK-UHFFFAOYSA-N 324.427 4.376 30 1 DIEF Cc1ccc2nc(C)cc(N/N=C/c3cccc([N+](=O)[O-])c3)c2c1 45324340 GGKXBWOOBQSFJM-YBFXNURJSA-N 320.352 4.206 30 1 DIEF C=C(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 95590971 AXKQOCLPWRXCRI-HNBVOPMISA-N 314.425 4.306 30 1 DIEF N#Cc1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2cc1C(F)(F)F 586883927 IYUUMRJEPRVSTK-VIFPVBQESA-N 321.302 4.070 30 1 DIEF C=CCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991171 LIKLJPJGVYPSMJ-UHFFFAOYSA-N 301.345 4.189 30 1 DIEF N#Cc1cc2nc(-c3ccc(F)c(F)c3)[nH]c2cc1C(F)(F)F 587145669 NJSVRJDJIVNDRF-UHFFFAOYSA-N 323.224 4.399 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]c(O)cc2c1 587907145 DZXJYRZMIPKVIX-UHFFFAOYSA-N 311.768 4.244 30 1 DIEF N#Cc1c[nH]c2nc(Nc3ccccn3)cc(-c3ccccc3)c12 1772646597 BBKNRIAOOMXTKD-UHFFFAOYSA-N 311.348 4.240 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CCC[C@H]2C)C(=O)[C@H]1OC(=O)C(C)=CC 2356380883 URHAAYWLHUIMAD-QIJLZVCCSA-N 316.441 4.392 30 1 DIEF C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356661149 ZDLSXZNQQZXTON-UZNMYQBMSA-N 316.485 4.371 30 1 DIEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c(=O)ccoc12 13330781 LGZYFFBLHRZDPQ-ZDUSSCGKSA-N 314.381 4.295 30 1 DIEF biogenic C[C@@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)cn1 28950643 WSOLZTILLRNJPH-NSHDSACASA-N 305.303 4.169 30 1 DIEF C=C1CC/C=C(\C)C[C@H](O)/C(C(C)C)=C/[C@H]2[C@H]1CC[C@]2(C)O 169293386 YMOPJGVZPYEQEV-LAIIMBMMSA-N 304.474 4.393 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](O)C/C(C)=C\CC/C(C)=C\C[C@H]12 169303578 BIDNFRVXQJTBCI-VEJYHMEQSA-N 316.441 4.248 30 1 DIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@@H](C)C3=O 473127320 BAGGTTNMPINLIV-SPBSJPQISA-N 318.457 4.465 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]21C 2356440182 QKSJAAYFFAZIIF-CXQPBAHBSA-N 304.474 4.251 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)C=Cc1ccoc1 2356515630 USWFVTHYLJICBA-RLLQIKCJSA-N 314.425 4.386 30 1 DIEF CC1=CCC[C@@H]2[C@@H]1CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=C(O)C1=O 2356799945 PMQYREWIDMVIQT-AEVYOOLXSA-N 314.425 4.305 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 26578474 GWLQAIIVWXSSCM-ONCXSQPRSA-N 318.457 4.021 30 1 DIEF CC1(C)CCc2cc3c(C(F)(F)F)cc(C#N)nc3cc2N1 27415551 LHQICPSUYGARIS-UHFFFAOYSA-N 305.303 4.262 30 1 DIEF CC(C)[C@H]1CC[C@]2(C)C[C@]3(O)C(=CC(=O)[C@H]3C)[C@@H](C)CC[C@H]12 238733532 JJHOOGDZTIBHQQ-XTPGNIOPSA-N 304.474 4.371 30 1 DIEF C=C1CCC[C@@H]2[C@@]3(C)CC[C@](C)([C@H](O)CO)C[C@@H]3CC[C@@]12C 238740490 UYGXPWFTEFJODO-MJUPKGCFSA-N 306.490 4.309 30 1 DIEF C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253691660 GZSCFURMBHMSCE-CIJJORRASA-N 300.442 4.333 30 1 DIEF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N=[N+]=[N-])cc1)[C@@H](C2)C3=O 587431517 FZTLFALAYZICSJ-KSSFIOAISA-N 321.336 4.300 30 1 DIEF CC(C)(C)OC(=O)Nc1c(CCCC=O)[nH]c2cccc(F)c12 587634648 AIXGOVPUWBKWIH-UHFFFAOYSA-N 320.364 4.176 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nccc(OC)c2c1 587908977 NYQQWAFUAYDRMB-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(CO)=CC[C@@H]12 2356479293 KXVIJXIRUBWYDB-OALUTQOASA-N 316.441 4.250 30 1 DIEF C=C(C)CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]1O 2356678386 CWHYXYYGRJHIHO-XVAUXIKLSA-N 306.490 4.473 30 1 DIEF CC1(C)C[C@H](NC(=O)Nc2ccccc2)c2cc(C#N)ccc21 16344 ZDCYUKJSHYEXLY-KRWDZBQOSA-N 305.381 4.102 30 1 DIEF COc1ccc2c(C)cc(N/N=C/c3ccc(C)s3)nc2c1 5553587 VVHZVOCKIDIYIJ-VCHYOVAHSA-N 311.410 4.368 30 1 DIEF C=CCCCC/C=C/C#C[C@H](O)CCCCCCC(=O)OC 14494598 FSRPQTYQXGVZDZ-BLGFXRMMSA-N 306.446 4.167 30 1 DIEF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1C(=O)C=C[C@@H]1O 40864716 LQTADMSVJQUTPA-POSZSDEYSA-N 302.458 4.291 30 1 DIEF O/N=C(\CSc1ccccn1)c1cc(Cl)sc1Cl 95572330 RWCYJLUAMYAANP-OVCLIPMQSA-N 319.238 4.421 30 1 DIEF CCCCCCCCCCCC[C@@H](O)[C@H](O)CCCC(=O)O 102183421 VAAGTTZMSIIGFU-IAGOWNOFSA-N 316.482 4.274 30 1 DIEF CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C=O)CCC1=CCOC1=O 238740179 GVGYHBDXFYNVMA-DJABAAGCSA-N 316.441 4.228 30 1 DIEF CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(F)cc3)[C@@H]1C2 653720609 MIWDXJIKAVWUSI-NHYWBVRUSA-N 308.356 4.151 30 1 DIEF C=CCOc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)cc1 27552898 OFZRIUASVYUJFI-YRNVUSSQSA-N 324.376 4.165 30 1 DIEF CCCCOc1ccc([C@@H](C)N(O)C(=O)c2ccccc2)cc1 29570831 JSRSRWWTEKLKJE-OAHLLOKOSA-N 313.397 4.458 30 1 DIEF Cc1cc(N/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2n1 45168653 IREGLVHTISGHAE-VXLYETTFSA-N 324.315 4.037 30 1 DIEF C=CCc1ccc(OC)c(-c2ccc(O)c(-c3ccn(C)n3)c2)c1 73257949 PUEVSMLDJYRZQS-UHFFFAOYSA-N 320.392 4.197 30 1 DIEF C=C1CC/C=C(/C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12 169370064 PGYRSUFCGXKLPM-BPYQNPMUSA-N 316.441 4.106 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C/C=C/C(C)(C)O 206714323 ROBJKCPQBUMHME-ZWWWCUOISA-N 304.474 4.083 30 1 DIEF N#Cc1csc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587531603 LYOPFDZCBHFPGW-MRXNPFEDSA-N 309.390 4.205 30 1 DIEF C=C(CCC#N)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587732668 MCTNKBXRFOOLIB-BMIGLBTASA-N 323.209 4.023 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cc(C=O)ccc12 587911017 FBOHWDFPYCJIKN-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF CC1CCC2(CC1)S/C(=N/Cc1cccnc1)NC2(C)C 1772599312 NICUBYQLLJDUNN-UHFFFAOYSA-N 303.475 4.002 30 1 DIEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCC(C)CC1 2356316695 IGZOWMGSMRLDLH-FHWLQOOXSA-N 316.489 4.403 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)=CC)[C@H]2C 2356590261 ISTBXSFGFOYLTM-CAUGKJMWSA-N 316.441 4.392 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@]1(C)[C@@]2(C)CC2=CC(=O)C=C[C@@]21O 2356605600 LXQDWCKFOFPGCA-CRSSMBPESA-N 312.453 4.356 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@](O)(C(C)C)CC[C@@]2(C)O[C@@H]2CC1 2356800439 QBPXMGYIPZAOPC-IYWMVGAKSA-N 322.489 4.139 30 1 DIEF C=C[C@@]1(C)C[C@@H]2CC[C@]3(C)C(C)=CC(=O)C[C@H]3[C@]2(C)C[C@@H]1O 5757612 VAINSGCEOCFOIZ-KMHDYSICSA-N 302.458 4.291 30 1 DIEF CCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 146425395 YUSYUVAGPQEJDN-ACCUITESSA-N 319.445 4.368 30 1 DIEF Oc1c(Cl)c(/N=C/CN2CCCCC2)c(O)c2ccccc12 169691095 NLQDUHMBRDDLQS-UFWORHAWSA-N 318.804 4.093 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc(F)c(F)cc3Cl)coc2c1 587279078 ZEMLIZHBUVGYEW-UHFFFAOYSA-N 317.678 4.467 30 1 DIEF N#Cc1c(-c2cncc(Br)c2)[nH]c2cccc(F)c12 587632256 IFOSDWIIBFCNNR-UHFFFAOYSA-N 316.133 4.003 30 1 DIEF CC[C@@H]1OC(=O)CCCC=CCC=CCC=C[C@@H]2[C@@H]1C[C@@H]1O[C@H]12 2356391239 LWCPMCAZCAZIDQ-NSOKGPEJSA-N 316.441 4.344 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 2356416930 KNZOPMLSEIFABA-DMUMMCEESA-N 316.441 4.489 30 1 DIEF CC(C)=CCC[C@H](C)[C@@H]1[C@@H]2C(=O)O[C@@H]1CC(C)=CCC[C@@H]2C=O 2356494526 GRLNWAMTNFMKLI-BRIYLRKRSA-N 318.457 4.472 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)[C@@]3(C)CCC=C(CC[C@@H]12)C(=O)O3 14449187 SUTUDCPEQWVNQA-OCBLOMHFSA-N 318.457 4.162 30 1 DIEF biogenic Clc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1 31904280 GPDLRFNBPAHWMV-NVMNQCDNSA-N 314.801 4.305 30 1 DIEF CCCCCCCC(=O)CC(=O)/C=C\c1ccc(O)c(OC)c1 85800697 QOJHXMDTWFYFRL-LUAWRHEFSA-N 318.413 4.303 30 1 DIEF endogenous,in-man CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1N 95617240 PLTFJOYTWYIUIG-UHFFFAOYSA-N 321.852 4.057 30 1 DIEF in-vitro C=CCc1cccc2[nH]c(-c3oc4c(c3C)[C@@H](O)CCC4)nc12 586904147 RVRNVVCSHZXXMC-AWEZNQCLSA-N 308.381 4.230 30 1 DIEF COc1ccc(Cl)cc1C#CCc1c(Cl)cccc1C#N 587899097 ZKGJOSXVUKPFRI-UHFFFAOYSA-N 316.187 4.468 30 1 DIEF C#CC[C@H](CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O 26743413 NPRFWBSSEJXAEN-SQVRNEIYSA-N 319.404 4.408 30 1 DIEF O=C(/C=C/c1ccc(-c2cnc3ccccc3c2)cc1Cl)NO 84654229 NASZMBLUSZLOQB-BQYQJAHWSA-N 324.767 4.074 30 1 DIEF CCCCCCC[C@H](C)CCC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101503803 IIUKADSRGRMDQJ-XQOGBDFBSA-N 323.477 4.395 30 1 DIEF Cc1ccc([C@H]2CC3=C(O2)C(=O)c2ccccc2C3=O)c(C)c1 169326679 NNMBSUPYWOJKFT-QGZVFWFLSA-N 304.345 4.098 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@]1(O)CC3 205255308 HOXXRBTYZMUKTD-RJDOWDFHSA-N 318.457 4.155 30 1 DIEF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cccc(C#N)c2[nH]1 587070701 UQQUWYRZSSDVQS-NSHDSACASA-N 323.783 4.464 30 1 DIEF CCCCCCC/C=C\Cc1nc2nc(O)nc(O)c2cc1C 587560992 JHEPLXHFMFVNPQ-KTKRTIGZSA-N 315.417 4.204 30 1 DIEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc(C#N)c(F)c1 963236883 GRCYKBKLIJGWBH-VBKZILBWSA-N 308.400 4.443 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@@H](O)C1)OC3=O)C2(C)C 2356605179 WAXTXFVEXSJBJW-ZOBUZTSGSA-N 316.441 4.082 30 1 DIEF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)([C@@H]4CO4)C=C3[C@@H](O)C[C@@H]12 2356653949 MNAWTFGICGSIKM-PUDAJJFRSA-N 304.474 4.325 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 26579460 WKKBRRFSRMDTJB-ONCXSQPRSA-N 318.457 4.021 30 1 DIEF O=C(/C=C\N(O)Cc1ccccc1)c1ccc2ccccc2c1 27324952 MLKPALQSEKCJKU-SEYXRHQNSA-N 303.361 4.428 30 1 DIEF C=C1[C@@H](OC(=O)/C(C)=C\C)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 85887378 PGPPNCWYWQGYAU-XGFZGBAYSA-N 316.441 4.248 30 1 DIEF in-man CC(C)=CCc1cc(/C=C\C(=O)c2ccc(O)cc2O)ccc1O 95912830 TVUGLERLRIQATC-YHYXMXQVSA-N 324.376 4.208 30 1 DIEF biogenic,in-vitro C=C/C(C)=C/C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@]21C 238748833 QKSJAAYFFAZIIF-AAXRDDCQSA-N 304.474 4.251 30 1 DIEF COC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 253684169 JYMVNNNTLDUEBG-YXPJTWJFSA-N 316.441 4.062 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1 587090420 QBKPXKUVRDTDLI-VIFPVBQESA-N 312.053 4.011 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(CNC(C)C)c1 587904738 VROJBAGOLJWUMZ-UHFFFAOYSA-N 313.828 4.246 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@H]12 2356539466 PGYRSUFCGXKLPM-FUHWJXTLSA-N 316.441 4.106 30 1 DIEF C=C1C[C@H](OC(=O)CC(C)(C)O)C[C@]2(C)CC[C@@H](C(=C)C)C[C@H]12 238744822 SXCVPGXYCJAUPB-YZLZLFLDSA-N 320.473 4.408 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=C[C@@H](O)[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1 238755116 NIRVKNYGZWKCQY-ZWDFGCBGSA-N 318.457 4.177 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 238758630 KKUYFJMPBSOTQV-TXNUHYFSSA-N 304.474 4.227 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1Cl 587899629 FIVQQKYYPYXODQ-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccno2)cc1 587906471 HBFMKICAKRFGOO-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF C[C@@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CCC[C@@H]12 26294855 DVVYOMPMEOUSAP-RDVHEEPHSA-N 316.441 4.363 30 1 DIEF CC(=O)Nc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12 40568092 ZORZDWGIDVIMAU-UHFFFAOYSA-N 309.756 4.090 30 1 DIEF CCC#CCOC(=O)c1csc(-c2ccc(Cl)cc2)n1 82086389 QEQNIKRWRHZGSU-UHFFFAOYSA-N 305.786 4.034 30 1 DIEF C=CCO/N=C1\CCCCCCCCCCC(=O)NCCC1 103167560 BDOQBOYIKZFMJF-LVZFUZTISA-N 308.466 4.356 30 1 DIEF C=CCC(C)(C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600363 BAKLFILHXJUDHS-APWZRJJASA-N 324.376 4.325 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C=O)c1 587902432 UOYLZAPPTRRRNV-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncoc1-c1ccccc1 587913385 RXHLSXGUCWTNSX-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF CC=C(C)C(=O)O[C@@H]1[C@@H]2C[C@]2(C)[C@H]2CC(=O)C(C)=C2CC1(C)C 2356469344 JOAKFDAYXRESNE-JTWUUNPKSA-N 316.441 4.226 30 1 DIEF Cl/C(=N\Nc1ccccc1)c1ccc(Br)cc1 5933799 XQAFGQJURJIHJD-LGMDPLHJSA-N 309.594 4.462 30 1 DIEF C/C(=C\C=C\c1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1 26936695 FLAXIPRSRWEWJF-XHTJEAMOSA-N 322.360 4.014 30 1 DIEF N#Cc1ccc([C@](O)(C2CCCC2)C(F)(F)F)cc1Cl 653914349 FKYYTPUGGPJIAL-CYBMUJFWSA-N 303.711 4.152 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2C=C(C(C)(C)O)CC[C@@H](C)CC(=O)C1 2356682289 IRGVGKNVASOSJW-BPAFIMBUSA-N 320.473 4.347 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1 5765685 IOCKHKBAJGJHFL-FCNFAXOHSA-N 300.442 4.500 30 1 DIEF CNCc1cc(C#N)ccc1Oc1ccc(Cl)cc1Cl 29129577 GGDZOYZQDNYTKY-UHFFFAOYSA-N 307.180 4.377 30 1 DIEF C/C(O)=N\c1cccc(-c2cnc3ccc(-c4ccoc4)nn23)c1 74385921 HQKHQRBYEWERHJ-UHFFFAOYSA-N 318.336 4.264 30 1 DIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)C1=C2 85916261 LEXZEULYIQDNCX-HXUWFJFHSA-N 314.425 4.148 30 1 DIEF biogenic,in-vitro CN1[C@H]2CC[C@H]1CC(=NOC(c1ccccc1)c1ccccc1)C2 101992770 KATPFMNBDOBRRF-PMACEKPBSA-N 320.436 4.405 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/C/C=C(\C)CCC/C(CO)=C/C[C@@H]12 238745575 SXRMBYZSTKWCAI-ZPUHUWEMSA-N 316.441 4.250 30 1 DIEF COC(=O)CCCCCCC(=O)c1coc2cc(C#N)ccc12 587278737 JWOACIFVEWYKAJ-UHFFFAOYSA-N 313.353 4.001 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C(C)(C)C)CC2=O 587467663 GBRSWUWXFPRGMS-GOSISDBHSA-N 301.386 4.008 30 1 DIEF COc1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2cc1C 587966505 VHUCKYNNFJSJSM-CMDGGOBGSA-N 306.365 4.084 30 1 DIEF O=C1/C(=C/c2ccc(OC(F)(F)F)cc2)Cc2cc(O)ccc21 1772598684 VRBCXTYAUQPWAY-KPKJPENVSA-N 320.266 4.113 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@]2(O)CC1 2356400432 ZGGQYGIKHFZLQI-CJGGRQNCSA-N 304.474 4.227 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@@H](C)C3=O)C(=O)OC(C)=C[C@H]12 2356571589 VWCXSVBZLNDNCW-JWDQPFGJSA-N 312.409 4.127 30 1 DIEF C=C[C@](C)(O)CC[C@@H](O)C(=C)CCC=C(C)CCC=C(C)CO 2356839254 LSBZGBXNOXETAD-UXHICEINSA-N 322.489 4.066 30 1 DIEF N#Cc1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1 95570155 AZUHLFTZJBNYAH-UHFFFAOYSA-N 321.767 4.020 30 3 DIEF C/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2C=O 38140209 VEIJXOFPJWWIIJ-ATVQIJKCSA-N 318.457 4.101 30 1 DIEF CCCCCCCC[C@H](CO)[C@H](O)CCOCc1ccccc1 49756358 QRMOODFJQAFZPW-WOJBJXKFSA-N 322.489 4.313 30 1 DIEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C 253633837 NXGWVXNWOIYZLE-SOXBMFEASA-N 314.469 4.435 30 1 DIEF C#Cc1ccc(F)cc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587466041 ILEMWKXSNAQLAZ-IBGZPJMESA-N 324.351 4.172 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CCO)CO 2356505988 WJPNUXZXCGQJQX-QWFCFKBJSA-N 306.490 4.476 30 1 DIEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C 34151256 CYVDNLSWCPUNBX-VKPJOOCZSA-N 304.474 4.249 30 1 DIEF N#Cc1ccccc1/C=C/C(=O)c1ccc(NC2CCCC2)nc1 49045363 NWHAGGKCCOGQQS-PKNBQFBNSA-N 317.392 4.204 30 1 DIEF CC1=C2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H]2OC1 238773945 YQMVVGOORZXUKZ-GVDCFJIKSA-N 318.457 4.317 30 1 DIEF C=CC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353746 LUYCSKSDDHRBCD-MJGOQNOKSA-N 312.340 4.225 30 1 DIEF CC(C)=CCC(=O)C(C)=CCCC(=CCCC(C)=CCO)CO 2356452057 CASWWQVDGSTYMZ-UHFFFAOYSA-N 320.473 4.276 30 1 DIEF CCCCCCCC[C@H]1C[N@@]1S(=O)(=O)c1ccc(C)cc1 2356610156 FSGHEMOHOMKHDK-FUHWJXTLSA-N 309.475 4.119 30 1 DIEF O=C(CCCCCCOc1ccc(-c2ccccc2)cc1)NO 13553310 KASXKFPWIZYBSG-UHFFFAOYSA-N 313.397 4.188 30 1 DIEF in-vivo C=CCN(CC=C)c1nc(C)nc(Nc2c(C)cc(C)cc2C)n1 13759955 SGFUVFSLPPVBLH-UHFFFAOYSA-N 323.444 4.027 30 1 DIEF CCCCCc1cc(O)c2c(c1)SC(C)(C)C/C2=N\CCO 26720734 BZACNOGBTLOPBD-XMHGGMMESA-N 321.486 4.181 30 1 DIEF C=Cc1cc(CNC(=O)CCCCCCCC)cc(OC)c1O 36351956 SHHVXPPLPHWPNT-UHFFFAOYSA-N 319.445 4.411 30 1 DIEF N#Cc1cc(-c2cnc3cc(-c4ccco4)ccn23)ccc1F 299857030 DOUUYDDRCWCEMJ-UHFFFAOYSA-N 303.296 4.272 30 1 DIEF C#Cc1cccc(-c2nc3ccc(Br)c(C)c3[nH]2)c1 586881888 YXKDKXPKXRBNMW-UHFFFAOYSA-N 311.182 4.282 30 1 DIEF N#Cc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1 587027413 DXLZFHJGUGUQGN-UHFFFAOYSA-N 302.362 4.225 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(N)c1C 587899370 CDEMNCJPHHBIGV-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12 653769951 JWPAYBAIIARWMG-UHFFFAOYSA-N 319.246 4.147 30 1 DIEF CCCCCCC[C@@H](C)OC(=O)C=Cc1ccc(O)c(O)c1 2356597356 DEXGFPWDAXJBTA-CQSZACIVSA-N 306.402 4.403 30 1 DIEF CSc1nc(C)c(-c2ccncc2)c(-c2cccnc2)c1C#N 481803 GSCGHCCHUKRVPH-UHFFFAOYSA-N 318.405 4.108 30 1 DIEF C/C1=C\C(=O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1 165839839 OHQNWKGVTLXYOM-QHYCLKELSA-N 320.473 4.203 30 1 DIEF C=CCc1cc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)ccc1O 963093960 BMJNDMOTBSFTOV-LAUBAEHRSA-N 323.411 4.370 30 1 DIEF C=C1CC/C=C(\C)C[C@H](O)/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O 101706021 YMOPJGVZPYEQEV-WZQDFRNESA-N 304.474 4.393 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1 138788530 AIAZQWPYYSEAAV-KGDCXYFXSA-N 320.473 4.155 30 1 DIEF COc1cc(/C(C)=C/C(=O)c2ccc(Cl)cc2)ccc1O 1857636040 KXJSBHASERHFQW-PKNBQFBNSA-N 302.757 4.340 30 1 DIEF CC(C)C1=CC(=O)[C@]2(C)CC[C@H](C)[C@]3(C=C[C@](C)(O)CC3)[C@@H]12 2356483929 DHFSZFPDRAAZAV-QOOKETHRSA-N 302.458 4.291 30 1 DIEF CCC=CCCC(=O)C=C[C@H](O)CCCCCCCC(=O)O 2356804049 AAJBIBPYWAVKOQ-QGZVFWFLSA-N 310.434 4.034 30 1 DIEF N#Cc1ccc(Nc2nccs2)cc1OCc1cccs1 28567977 WFEXGYYHDLDAPW-UHFFFAOYSA-N 313.407 4.399 30 1 DIEF CC(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1 45354050 PRFPIGKRNUFSFS-ZDUSSCGKSA-N 319.817 4.046 30 1 DIEF N#CCCn1cc(CN=O)c(-c2ccc(-c3ccccc3)cc2)n1 169690578 FETDZVYECKSASD-UHFFFAOYSA-N 316.364 4.397 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1O 238780586 HTUPTVDNBWCUJL-UXANRKEVSA-N 302.458 4.291 30 1 DIEF C=CCc1cccc2[nH]c(-c3oc4c(c3C)[C@H](O)CCC4)nc12 586904150 RVRNVVCSHZXXMC-CQSZACIVSA-N 308.381 4.230 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc([C@H](C)O)ccc1Cl 587899476 BFPXGYIPWPCVBQ-NSHDSACASA-N 321.203 4.455 30 1 DIEF CC#CCCCCCCCc1nc2ccc([C@H](N)N=O)cc2[nH]1 587956623 HLVFKHAJVFZGRH-GOSISDBHSA-N 312.417 4.193 30 1 DIEF CCN(CC)CCN=C1c2ccccc2[C@H]2C[C@H]2c2ccccc21 27077769 NYUPRJDVOPHFQQ-OYRHEFFESA-N 318.464 4.450 30 1 DIEF C=C1[C@@H]2CC[C@]3([C@H](C)C[C@H]4[C@]5(C=NC[C@]4(C)CCC5)[C@H]3C2)[C@@H]1O 95486221 NGYHTCCYXPHJNR-NNKAVUEHSA-N 313.485 4.237 30 1 DIEF biogenic,in-vitro COc1ccc(/C=C(\C)C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 103236204 FGUWEAHZKFTJFH-MPKFQDELSA-N 321.420 4.447 30 1 DIEF N#CCc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1 118697054 YVAAWKQXOMQUQV-UHFFFAOYSA-N 307.271 4.230 30 1 DIEF CC(C)(C)Oc1cc(-c2nc3ccc(C#N)cc3[nH]2)c(N)cc1F 587136922 YXTNGOLASMRSHJ-UHFFFAOYSA-N 324.359 4.000 30 1 DIEF CC(C)=C1C(=O)C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 2356668702 YUVBUOIJKQKXOJ-LTAPWVTPSA-N 318.457 4.197 30 1 DIEF COc1ccc2nc(N/N=C/c3ccc(C)s3)cc(C)c2c1 5553582 FVLSZGOTTZCLEG-VCHYOVAHSA-N 311.410 4.368 30 1 DIEF CC(C)=CCC[C@]1(C)C=CC2=C(O1)C(=O)c1cc(O)ccc1C2=O 33833428 IDVZSGFQQMFFSF-HXUWFJFHSA-N 324.376 4.117 30 1 DIEF biogenic,in-vitro CCc1nnc(/N=C/c2cc(-c3ccccc3)sc2O)s1 104034559 AQLOTURSLBWURS-CXUHLZMHSA-N 315.423 4.285 30 1 DIEF CCC(=O)Cc1ccccc1C#Cc1cc(Cl)ccc1OC 587901630 LHQDVPCQDZTOBV-UHFFFAOYSA-N 312.796 4.270 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c2ncccc12 587917919 VLWZGXBPDZRRCW-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3O[C@H]3[C@H]12 1857560516 BAGZYXJFGWOOSF-FQIPJNSDSA-N 302.458 4.222 30 1 DIEF O=C(O)c1cccc(O/N=C/c2c(Cl)cccc2Cl)c1 13610985 XYCDMBMRYPBDTB-CAOOACKPSA-N 310.136 4.105 30 1 DIEF N#CC[C@@H](NC(=O)Nc1cccc2cnccc12)c1ccccc1 14973716 GVBMRMLFGASFRA-QGZVFWFLSA-N 316.364 4.011 30 1 DIEF Cc1ccc(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)cc1 28958184 QZUVNJHIOLCKNR-UHFFFAOYSA-N 318.424 4.248 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]2CC[C@@H]1C3 85957578 DJXDNTHKXUFZMG-OQTPBVATSA-N 302.458 4.125 30 1 DIEF biogenic,in-vitro CC(=O)[C@H]1CC[C@H]2C[C@@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@H]43)C[C@@]21C 169338160 JYBPNTYOXNSMLC-IVJAHPGJSA-N 300.442 4.189 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@]3(C)C[C@H]3CC[C@@]12C 238768449 BRAYABJZDYAJCB-OSIAAWHGSA-N 306.490 4.307 30 1 DIEF N#Cc1cc(Cl)c2nc(-c3ccc(OC(F)F)cc3)[nH]c2c1 587131100 XNTGDGQBXMFSMR-UHFFFAOYSA-N 319.698 4.356 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CNC(C)C)cc1 587906108 QZZHKFWPNKPZKB-UHFFFAOYSA-N 313.828 4.246 30 1 DIEF CC1(C)[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1 1772642424 RONKTULUXKEMAL-INIZCTEOSA-N 310.328 4.174 30 1 DIEF C=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@]2(C)CCC[C@@](C)(CO)[C@H]2CC1 2356337438 YYIGLYHVYDZXAF-VQEGESQYSA-N 300.442 4.047 30 1 DIEF CCCCCCCCCCCCC=CC[C@@H](O)C[C@@H](O)CO 2356519368 YPZCQHSGCUITIP-RTBURBONSA-N 314.510 4.348 30 1 DIEF C=C[C@]1(C)CC2=C([C@H](O)C1)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O 2356582940 CVEPYMRHNKKURK-HRYJEPKJSA-N 304.474 4.227 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C[C@@H]([C@]3(C)CO3)[C@@H](CC(C)=CCC1)O2 2356680316 CUMXILZMQFRPNI-UEDWAMCQSA-N 320.473 4.157 30 1 DIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccsc1 4009494 SYJWDLHZPHYXKU-JEFCNZTNSA-N 317.410 4.119 30 1 DIEF C/C(=N\O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1 84730005 JOMYHSAIQXBCAV-LSFURLLWSA-N 319.286 4.447 30 1 DIEF C=CCn1cc(-c2ocnc2Br)c2ccccc21 103292212 KXHMDHMUARADGG-UHFFFAOYSA-N 303.159 4.245 30 1 DIEF CCC(Nc1ccccc1)=C1C(=O)CC(c2ccccc2)CC1=O 169343855 HXGZVYGFZQQLEI-UHFFFAOYSA-N 319.404 4.478 30 1 DIEF C=C1CC[C@H](O)/C(C)=C\C[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 238782666 QEFUIYPZZDZRMH-NTSVPGMRSA-N 304.474 4.393 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)C2=CC[C@]1(O)C3 299850944 DGKNOMBMBJXZGO-DMSXTEQDSA-N 300.442 4.189 30 1 DIEF C#Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587527888 XPGMVDXXDLVQCB-FQEVSTJZSA-N 302.373 4.253 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC(C)(C)O2 587909034 NZPRORGSTGFHBD-UHFFFAOYSA-N 312.796 4.462 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C=O 2356369170 VZHQDHQAMFXIJW-FTNYQUAISA-N 300.442 4.333 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]12C 2356430510 MWGQHKPSIULECF-VROUVPMXSA-N 318.457 4.343 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2O[C@@]2(C)CCC(C(C)(C)O)=C[C@H]1O 2356795850 MNUCLDDNEXMPHQ-HBFSDRIKSA-N 320.473 4.059 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@H](O)CC1=CC(=O)OC1 39091517 LASHAKYHWZTYLP-HNAWSFBYSA-N 318.457 4.019 30 1 DIEF N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccsc2)[nH]c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c1ccc(Cl)cc1C#Cc1ccc(OC(C)C)nc1C 587902847 BWLLMYGTEHYXFJ-UHFFFAOYSA-N 315.800 4.239 30 1 DIEF CCOCc1cc(C#Cc2cc(Cl)ccc2OC)cs1 587918816 KAQHSURRIRGMBX-UHFFFAOYSA-N 306.814 4.346 30 1 DIEF CCCCCCCc1cc2c(=O)n(CCN=[N+]=[N-])cnc2s1 653726444 KNGJLJHWWTUYCE-UHFFFAOYSA-N 319.434 4.281 30 1 DIEF CC(=O)OC=C(Cl)C#Cc1ccc(-c2cccs2)s1 2356619980 ARWZLKUXFKYLIS-UHFFFAOYSA-N 308.811 4.471 30 1 DIEF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C=O)[C@@H]1CC2=O 13302275 WWTJTTLCNJCBCJ-XUVXKRRUSA-N 314.425 4.365 30 1 DIEF endogenous,in-man C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C 96086125 IERFAZQCIAZODG-VYJAJWGXSA-N 306.490 4.475 30 1 DIEF CCC/C=N/CCCNc1[nH]cc(C)c2nc3ccncc3c1-2 101475392 MDHBMJGYXVRXCS-FBCYGCLPSA-N 309.417 4.044 30 1 DIEF C=C1[C@H](OC(=O)/C(C)=C\C)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 257511577 PGPPNCWYWQGYAU-YSNRBDLFSA-N 316.441 4.248 30 1 DIEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc2n[nH]cc2cc1Cl 587907848 VODMOUBKPQZSMW-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF O=C1/C(=C/c2cccc(OC(F)(F)F)c2)Cc2cccc(O)c21 1772646151 OTAILCWSJDESKH-KPKJPENVSA-N 320.266 4.113 30 1 DIEF CN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1 28901410 UKTQGMPJPKODML-UHFFFAOYSA-N 300.405 4.483 30 1 DIEF C=C(C(=O)c1ccc(Cl)cc1)n1c(=O)ccc2ccccc21 29306307 SZIBGMJBUXMXQS-UHFFFAOYSA-N 309.752 4.009 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@H](O)[C@@H]1C3 169675867 UJHUZJXXNIWPNC-DZAVYMGKSA-N 318.457 4.011 30 1 DIEF biogenic C#C[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587207913 ONOYJNBXNADHRJ-CYBMUJFWSA-N 309.368 4.184 30 1 DIEF CCCc1c(O)ccc2c1O[C@H]([C@H](C)[C@H](S)CC)CC2=O 587493121 QTRSSLUNQQPOMZ-CIISACIHSA-N 308.443 4.023 30 1 DIEF C=CCOCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901371 ABPWFPYOXNGNBU-UHFFFAOYSA-N 312.796 4.451 30 1 DIEF CCCCCCCc1cc2c(=O)n(CC3CC3)cnc2s1 653735530 GGUNXGNKDGOSMV-UHFFFAOYSA-N 304.459 4.381 30 1 DIEF CCCCCCCCCCCC[C@H](OC(C)=O)C(=O)OC 2356512996 NKFLWYMWTFGKPW-INIZCTEOSA-N 300.439 4.402 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@H]1C3 2356665763 NIQFGHJOHILACS-SJXYXLJBSA-N 300.442 4.333 30 1 DIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(C=CC(=O)C=C4C)[C@@H]3CC[C@@]12C 2356796480 NGSFZYRBMZMBTR-QHOCJJNXSA-N 312.453 4.500 30 1 DIEF C=C[C@@](C)(O)CCC=C(C)CC[C@@H](O)C(=C)CCC=C(C)CO 2356817435 DKWNFKQYMSZAIK-WOJBJXKFSA-N 322.489 4.066 30 1 DIEF O=C1c2ccccc2N[C@@H](c2ccc(-c3ccc(F)cc3)o2)N1O 36380707 MTUDKJXWSVDFFT-QGZVFWFLSA-N 324.311 4.041 30 3 DIEF N#Cc1c(N/C=C/C(=O)c2cccs2)sc2c1CCCC2 4178326 RNFSALLPFXOQKQ-BQYQJAHWSA-N 314.435 4.369 30 1 DIEF CCN1CC[C@@H]2[C@H](C1)c1ccc(C)cc1[C@H]2c1ccc(C#N)cc1 27868074 VJHMGJLFYCKOPV-FCEUIQTBSA-N 316.448 4.438 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(N)CCC2)c1 587904745 VYOPLMPENKNFTM-UHFFFAOYSA-N 311.812 4.086 30 1 DIEF CCCCCCCCCNC(=O)CCCCOC(=O)OCC 43511670 ZXQHMKPCUOFGOK-UHFFFAOYSA-N 315.454 4.197 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]2(O)CC1 238776092 RGLTYROISYBKIW-XIHRTOKZSA-N 304.474 4.227 30 1 DIEF Cc1ccc(-c2nc(-c3nc4cccc(C#N)c4[nH]3)cs2)o1 587016143 HESCDNNVRLUDGS-UHFFFAOYSA-N 306.350 4.127 30 1 DIEF N#Cc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1 587085528 YAOKMZWYJMDKFV-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF Fc1c(F)c(F)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1F 587089323 AHZWFLAUQNBSII-QMMMGPOBSA-N 324.558 4.043 30 1 DIEF C=C[C@@H](C=Cc1ccc(O)cc1)c1cc(O)c(OC)c(OC)c1 2356306163 FYZXINKIRLNPAQ-AWEZNQCLSA-N 312.365 4.098 30 1 DIEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@]3(C)CC[C@H]12 2356439441 QXGXQFHTSZQPIJ-KUIXFMFUSA-N 302.458 4.291 30 1 DIEF CCCCCOc1ccc2c(c1)C(c1ccccc1)=CC(=O)C2=O 29569038 GNKATZDLRLPOKF-UHFFFAOYSA-N 320.388 4.453 30 1 DIEF CC(=O)N(O)[C@@H](C)c1ccc(SCc2ccccc2)cc1 29569408 WARMFKFSFBIBIH-ZDUSSCGKSA-N 301.411 4.278 30 1 DIEF Cc1ccc(C2=CC(=O)/C(=C\C(=O)c3ccc(Cl)cc3)O2)cc1 73278100 VDQUATUUGBDUCI-VXLYETTFSA-N 324.763 4.355 30 1 DIEF C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1O 169314516 SLUDROBUTDEEIP-PIPALPKOSA-N 316.441 4.392 30 1 DIEF C=C1CCC=C(C)C[C@H](O)C(C(C)C)=C[C@@H]2[C@H]1CC[C@]2(C)O 2356562629 YMOPJGVZPYEQEV-RNQOJCNYSA-N 304.474 4.393 30 1 DIEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@@]2(C)[C@H]1C 15220870 KHFRNMOTAQPJPG-ZDXGLAPJSA-N 302.414 4.227 30 1 DIEF biogenic CCCCCCCCc1c[nH]c(=O)n1CCCCCCC(=O)O 169346976 FFFCUWNTJWAADL-UHFFFAOYSA-N 324.465 4.115 30 1 DIEF CC(C)=CCC/C(C)=C/CC[C@H](C=O)[C@H]1CC[C@@H](C=O)[C@H]1C=O 238747918 HSCUXCZWEKXESM-ADYUUVJTSA-N 318.457 4.315 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@@](O)(CC[C@@H]3[C@@](C)(CO)CCC[C@]32C)C1 238749453 RIQATFSOVFFVRX-DNDRQTMDSA-N 306.490 4.309 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@]4(C)CO[C@H](C[C@]3(C)[C@H]2CC1)[C@H]4O 2356489397 WITGPQSHEQXEKO-BDBHOTGSSA-N 302.458 4.101 30 1 DIEF C#CC=CCCCCC#CCCCCC#CCCCC#CCO 2356592906 OZOLQBVPEIWKPL-UHFFFAOYSA-N 308.465 4.469 30 1 DIEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356606290 KIRIQXQPQLRCHZ-ULQDDVLXSA-N 311.429 4.178 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CC[C@@H]1O 40864893 DNEXRHUCBQDMJT-LODRTLNFSA-N 314.400 4.462 30 1 DIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CCC(=O)/C(C)=C\C[C@H]12 238765752 MWYQRKSBBTVTOQ-CCXUCLJPSA-N 314.425 4.456 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cccc(OC)c2n1 587912951 CBFNOFOIXKRECC-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF O=C(C(=Cc1ccccc1)CN1CCCCC1)c1ccccc1 1857622589 UBMWIWOZOGGSGI-UHFFFAOYSA-N 305.421 4.439 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@@](C)(O)CCC=C(C)CCC=C(C)CC[C@H]12 2356626979 RGQJGXXQDMYQRO-GGPKGHCWSA-N 318.457 4.472 30 1 DIEF CC1=CC(=O)C[C@H]2[C@@]1(C)CC(=O)[C@@H](C)[C@]2(C)CCc1ccoc1 33806010 CGEIVVNYXVWYQO-FCDRMGDPSA-N 314.425 4.369 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]cc(Cl)c12 587911153 LJEAEMADJPHHQZ-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF O=C(C=Cc1ccccc1)c1cc(Br)ccc1O 1857622916 JPVAYWFGQZDOGG-UHFFFAOYSA-N 303.155 4.051 30 1 DIEF CC(C)=CCC[C@H](C=O)[C@@H]1CCC(=CCCC(C)=CCO)CO1 2356396702 UCKHUGXNJNCONK-UXHICEINSA-N 320.473 4.372 30 1 DIEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1OC(=O)C(C)=CC 2356660825 NTYMIMLHNRSWPJ-BPQOCRPUSA-N 316.441 4.392 30 1 DIEF CC1=C(O)[C@@](C)(Cc2ccc(Cl)c(Cl)c2)SC1=O 13678506 FZRALGZMFGCHFE-CYBMUJFWSA-N 303.210 4.400 30 1 DIEF CCCN(CCC)[C@H]1CCC2=C(CCC/C2=N\OC(C)=O)C1 38229142 KEYOETHRSAVSOB-RUNIHZNKSA-N 306.450 4.061 30 1 DIEF CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1 223303155 GPSLPPYNZMBYDU-UHFFFAOYSA-N 308.418 4.378 30 1 DIEF in-vitro CC(C)c1cc(C=O)c([C@H]2CCCC(C)(C)[C@@H]2C=O)cc1O 238784419 OIHWMCIDCHCBSH-RHSMWYFYSA-N 302.414 4.437 30 1 DIEF O=C(/C=C/c1ccccc1Cl)c1c(O)ccc2c1SCO2 299840642 VWDJQTXNVONGKE-AATRIKPKSA-N 318.781 4.384 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1Cl 587908500 YIYPQMVZJHJWQU-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc2ccccc2nc1C 587913408 SYGFSYJQVYCHKF-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@]2(O)C1 2356511375 HNMFJVHWNMPQGF-SOHDHNSJSA-N 318.457 4.005 30 1 DIEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356606291 KIRIQXQPQLRCHZ-YESZJQIVSA-N 311.429 4.178 30 1 DIEF CC(O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C 2356788601 CEJLVZUPNMHNAY-CFGMGRTJSA-N 304.430 4.219 30 1 DIEF CC/C(=N/O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 17218676 KGAIHAUUDGFXDP-UYRXBGFRSA-N 311.341 4.434 30 1 DIEF CCC#CC(=O)Nc1cc(-c2cnc3[nH]cc(C)c3c2)ccc1F 220897027 ZWNWMTPLGGPZKE-UHFFFAOYSA-N 321.355 4.029 30 1 DIEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)C)[C@@H]2C 238745890 SDBKDAAGTOZJDV-VGDUNAEUSA-N 304.430 4.082 30 1 DIEF C=C1[C@H]2CC[C@@]3(O)[C@](CC[C@@H]4C(C)(C)CCC[C@]43C)(C2)[C@H]1O 2356335528 BWKQBZGRQFHANB-AENSMRSESA-N 304.474 4.061 30 1 DIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@@H](C)CC[C@]12O 2356685972 NEQJTNSFHXSDMD-RABCQHRBSA-N 302.458 4.291 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](Br)[C@H](C)[C@]2(O)C1 14860983 NEMATSQLHIPWPF-XPABHHOTSA-N 301.268 4.293 30 1 DIEF biogenic C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 105510953 DEOWNWVIOCEVCD-KRZAWZQNSA-N 309.369 4.322 30 1 DIEF N#Cc1ccc(OCc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 587191685 VCANHFVIWHUAQI-UHFFFAOYSA-N 317.270 4.032 30 1 DIEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772572214 QGTGKILJKYYJTI-WMXYNBJLSA-N 313.426 4.163 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@@]2(C=O)CCc1ccoc1 2356782735 KEDXVKFUBLMMFP-FLNBYBTLSA-N 316.441 4.161 30 1 DIEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 14486426 NTDYMFJJFRUEDG-LAABLSLUSA-N 318.457 4.019 30 1 DIEF CC(=O)ON(C(C)=O)c1ccc(/C=C2/C=Cc3ccccc32)cc1 72104317 SEKKJGOSEOTOTN-AQTBWJFISA-N 319.360 4.085 30 1 DIEF CCC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2 103189336 WFXFANBSVWHKKX-UHFFFAOYSA-N 312.409 4.214 30 1 DIEF O=C1/C(=C/c2coc3ccc(Cl)cc3c2=O)Oc2ccccc21 103299778 SYGVZUUZEXHYNU-APSNUPSMSA-N 324.719 4.063 30 1 DIEF C=C(C)CC(=O)/C=C(/C)CCOc1ccc2ccc(=O)oc2c1 156265061 MHBHKIGMBRHPJH-KAMYIIQDSA-N 312.365 4.044 30 1 DIEF CCCC[C@@H](O)/C=C\C=C\C(=O)CCCCCCCC(=O)O 238784155 GDCBVHSUEZTUIW-WYAJWEMJSA-N 310.434 4.034 30 1 DIEF C#Cc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587478126 BESHRMZAPMRQGZ-OAQYLSRUSA-N 320.388 4.207 30 1 DIEF CC1(C)CC(=Cc2cc(O)ccc2[N+](=O)[O-])C(=O)c2ccccc21 1857623195 GIPGVHKNQXFWAC-UHFFFAOYSA-N 323.348 4.248 30 1 DIEF CCCCCCCC[C@@H]1C[N@@]1S(=O)(=O)c1ccc(C)cc1 2356610159 FSGHEMOHOMKHDK-SJLPKXTDSA-N 309.475 4.119 30 1 DIEF Cc1ccccc1-c1nnc2ccc(-c3ccc(C#N)cc3)cn12 74387414 TYQYDQDGZZCWKP-UHFFFAOYSA-N 310.360 4.243 30 1 DIEF C=C1[C@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1/C=C/c1ccoc1 85542379 SYQKBFKTJJPSSR-BTANQGLSSA-N 316.441 4.033 30 1 DIEF biogenic,in-vitro CCCC[N@@+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C 261513222 SFSGLKAQIFEAQF-UWJYYQICSA-O 303.470 4.041 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 2356401756 NSNMHKUUPKEUIZ-XAUMDUMWSA-N 316.441 4.228 30 1 DIEF C[C@@H]1CC[C@]23OCC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1 2356438824 UGNFHYJLMKPGRE-FCDRMGDPSA-N 314.425 4.323 30 1 DIEF CC(C)[C@@H]1C=C[C@](C)(O)CC[C@H]2O[C@]2(C)Cc2cc(co2)CC1 2356542858 GKAUJXZIANLKNC-OJAHFUOMSA-N 318.457 4.285 30 1 DIEF C=C1C2=CC[C@H](C)CCCC(C)=C3CC[C@](C)([C@@H]13)[C@@H](O)[C@@H]2O 2356597772 ULVWQZZGISYHTA-ARALLLCVSA-N 302.458 4.147 30 1 DIEF COc1cccc(OC)c1C(=O)/C=C/c1cnc2ccccc2c1 40584377 WDWPLPKIEMAYSW-ZHACJKMWSA-N 319.360 4.148 30 1 DIEF COc1c2occc2c(/N=C/c2ccccc2)c2ccc(=O)oc12 64549977 NPGIZXLOQUMXHM-RGVLZGJSSA-N 319.316 4.298 30 1 DIEF CC(C)C1=CC2=CC=C3C(C)(C)CC(=O)C[C@@]3(C)C2=C(O)C1=O 72176806 VRXNUYDBZCMQCD-HXUWFJFHSA-N 312.409 4.225 30 1 DIEF CCCCCCCCCCCC/C=C/C[C@H](O)C[C@H](O)CO 86046831 YPZCQHSGCUITIP-NUPXTWTDSA-N 314.510 4.348 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@H]1CC/C(C)=C/CC/C(C)=C\CC[C@]2(C)O 169292421 VCLOBFBJUDXQFF-RVFPDKLASA-N 318.457 4.472 30 1 DIEF COc1cccnc1C(=O)/C=C/c1ccccc1C(F)(F)F 473097790 CGRLJLGQCVYOTG-CMDGGOBGSA-N 307.271 4.005 30 1 DIEF C[C@@H]1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@]12C 2356393161 BTSFFSVCCBVQFJ-HYILBPMCSA-N 304.474 4.373 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C)[C@@]2(C=O)CCc1ccoc1 2356782737 KEDXVKFUBLMMFP-JUSBFGHESA-N 316.441 4.161 30 1 DIEF CC1=C2CCc3cc(C#Cc4ccccc4)ccc3N2CCC1=O 13580678 UCJOFTDYXWOYHL-UHFFFAOYSA-N 313.400 4.086 30 1 DIEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCCC#N 13835858 FWTRUJOYDODEHD-CWFSZBLJSA-N 312.457 4.000 30 1 DIEF [N-]=[N+]=Nc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1 95807874 GSXSONSDBQLOAG-UHFFFAOYSA-N 305.341 4.082 30 1 DIEF C=CCCSC[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 100666275 QKGNLXOBZKUVAA-ALTMRPGWSA-N 324.486 4.291 30 1 DIEF CCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC 169308226 CFWAVRMLMILPFK-UHFFFAOYSA-N 315.413 4.218 30 1 DIEF C=C(CC/C=C(\C)CC/C=C(/C)CC(=O)C=C(C)C)[C@H](O)CO 205738881 WALNBYJTLJXJLX-WYLQDXQHSA-N 320.473 4.274 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238746716 UKJXUENLROYSIQ-HLIPFELVSA-N 316.441 4.228 30 1 DIEF CN(C)c1ccc(/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1 1857570640 LPIAZFVJRVLOKG-RGVLZGJSSA-N 308.360 4.032 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@@H]2[C@@H](O)C1 2356490507 LFURJFUZFIKWSM-ROMHJBHXSA-N 304.474 4.085 30 1 DIEF C=CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 26254793 GYERREBROMZORE-XCRSBDITSA-N 312.453 4.411 30 1 DIEF COc1ncc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1C 43020692 QVRVLZOOVQTCDX-ONEGZZNKSA-N 311.425 4.197 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](O)[C@@]3(C)CO)[C@@]2(C)CC1 70451228 UACJVPPLJDCWIA-DGGDGUMWSA-N 318.501 4.475 30 1 DIEF biogenic,in-vitro C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)CC(=O)C[C@@]2(C)CC[C@@H]1O2 165840209 AWEQBHZSWLHAGK-LWMNRSPGSA-N 320.473 4.203 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2[C@@H](O)C[C@@H]1C3 238782637 CISCFXYVWOHCEA-JXNMKVQOSA-N 318.457 4.011 30 1 DIEF C=CC[C@@](C)(N)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587257787 MWTAHVZCVVTPIQ-GOSISDBHSA-N 309.438 4.464 30 1 DIEF N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2ccc(F)c(Cl)c12 587631083 WYFRTNVBIAQEAQ-UHFFFAOYSA-N 314.703 4.228 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)cc1Cl 587898229 GXXTZCZBZHENGS-UHFFFAOYSA-N 316.187 4.468 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CCCN2)c1 587904987 FUVRFZUWTOYZHS-GOSISDBHSA-N 311.812 4.173 30 1 DIEF Cc1ccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)cc1 3595533 LPPSRWBLPNFVOD-UHFFFAOYSA-N 304.353 4.002 30 1 DIEF CCC(CC)(CC)/N=C(\NC#N)Nc1cc(Cl)cc(C#N)c1 3916051 CDDFWFREGRPIJI-UHFFFAOYSA-N 317.824 4.019 30 1 DIEF C[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 118933969 GZSCFURMBHMSCE-LVWDTYCVSA-N 300.442 4.333 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC/C(CO)=C/C[C@H]12 195351780 KXVIJXIRUBWYDB-QQNOJQEHSA-N 316.441 4.250 30 1 DIEF C=C(COC(=O)[C@H](C)CC)c1ccc(C)cc1OC(=O)C(C)C 238783068 VCFDBLXIHNOCLD-CQSZACIVSA-N 318.413 4.159 30 1 DIEF O=CCCC[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587525204 QRVBBQKVFCAHBL-HXUWFJFHSA-N 312.409 4.049 30 1 DIEF CCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1C#N 587900388 OPVINUVEVARJCW-UHFFFAOYSA-N 311.768 4.019 30 1 DIEF O=CCC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 957589339 YCRSETSRAKUWCL-UHFFFAOYSA-N 323.175 4.344 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C=O 2356369168 VZHQDHQAMFXIJW-DUSDWVPTSA-N 300.442 4.333 30 1 DIEF CCCCCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356374687 CELZEZYUAVUZRU-CQSZACIVSA-N 309.450 4.149 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@H]3[C@@]4(C)CO[C@H](C[C@@]23C)[C@H]4O)C1 2356647143 CFFYNPNYBAFIRT-UXXOSCIKSA-N 302.458 4.245 30 1 DIEF CC1(C)[C@H](C#N)[C@H]1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587502885 FXQFZNUVFHHJEA-ZTNFWEORSA-N 309.409 4.085 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)cc1F 587915889 UXQBYJOJXQBIDZ-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF O=C(/C=C(O)/C=C/c1ccc(O)cc1)c1cc(Cl)ccc1O 1857762937 RZJNRDPTSRECTP-LKAUWZJTSA-N 316.740 4.089 30 1 DIEF C#CCN(CC#C)C12C[C@H]3CC(C)(C[C@H](C1)c1ccccc13)C2 102923525 UKRIRFLGZJIJGF-NFAVZRQZSA-N 303.449 4.159 30 1 DIEF COc1ccc2ncc(C#Cc3cc(Cl)ccc3OC)cc2c1 587910385 YABQEMCNCABGCZ-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF C[C@@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CCC[C@H]12 36289389 DVVYOMPMEOUSAP-QOTKAZNMSA-N 316.441 4.363 30 1 DIEF C[C@@H]1[C@H]2CC3=C(CC(=O)C=C3)[C@@]1(C)CCN2Cc1ccccc1 169340098 KQCFXKSRTUOXPG-LPTQZCDUSA-N 307.437 4.133 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC[C@@H](O)[C@](C)(CO)C3=CC[C@@H]2C1 238736449 LRIMAPBFCKMBJK-ABWGISGVSA-N 304.474 4.085 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)[C@@H]1O 2356610953 DKZUGBXOAOLWAX-OTCXFQBHSA-N 318.457 4.177 30 1 DIEF COc1cccc2c(N/N=C/c3cccc(Cl)c3)ccnc12 45194034 QKVAWFINCRPSKG-RGVLZGJSSA-N 311.772 4.343 30 1 DIEF C=C[C@@]1(CC[C@]2(C)[C@@H](C)CC[C@]34COC(=O)C3=CCC[C@H]42)CO1 238743301 STUHCXWIBOAJFE-UBVLKLFISA-N 316.441 4.037 30 1 DIEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C[C@H](C)C#N 587859746 HRHMGJBWVBTTQH-SNVBAGLBSA-N 324.211 4.415 30 1 DIEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772597378 HEEQMUIMBWFWTI-NAWQICHKSA-N 307.397 4.101 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC(C(C)=O)=CC[C@@H]12 2356540742 JDQTWBYKDQDUAX-RBUKOAKNSA-N 314.425 4.456 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2 2356561552 HSEBHBOVPDOIEQ-CAVMOMJPSA-N 304.474 4.227 30 1 DIEF C=C1C[C@@]23C(=O)C[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@@H]3O 2356577484 FKUNRSJLNKRKMY-OMYYQHHGSA-N 302.458 4.125 30 1 DIEF COc1ccc2c(c1)CCC[C@]1(C)O[C@@H]1C(=O)c1ccccc1O2 206024251 IPIFJYKVPCJYBY-UXHICEINSA-N 324.376 4.164 30 3 DIEF N#Cc1cnc2cc(Cl)c(Br)cc2c1Cl 72187439 HZQLMTFJJLGEKB-UHFFFAOYSA-N 301.958 4.176 30 1 DIEF CN1[C@H]2CC[C@H]1CC(Oc1ccc(C#N)cc1)(c1ccccc1)C2 101438031 MHDHVXPMXSVPAC-OALUTQOASA-N 318.420 4.089 30 1 DIEF C#Cc1cccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 586879733 JATCKEWFLDOCPT-UHFFFAOYSA-N 302.255 4.110 30 1 DIEF COc1cc2c3c(c1)O[C@](C)(c1ccccc1N=[N+]=[N-])[C@@H](C2)C3=O 587434649 XUOBTSZFXMUGQH-SCLBCKFNSA-N 321.336 4.300 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cccnc2c1O 587902603 ICTBLCNCRMSQQG-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF C=C(CCC=C(C)CC(=O)C=C(C)C)[C@H](O)CCC(C)=CCO 2356597760 UAAZTLQDFUORHE-HXUWFJFHSA-N 320.473 4.274 30 1 DIEF C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O 14655084 PKUIPULYNWMNLR-GREXEMICSA-N 324.505 4.288 30 1 DIEF C=C1CCC[C@H]2[C@@](C)(CCC3=CC(=O)O[C@H]3O)[C@H](C)CC[C@@]12C 38540385 OSIVSEZZEFZSDB-ZTTMTSROSA-N 318.457 4.367 30 1 DIEF C[C@H]1CC[C@H]2[C@H](C1)C1=C(OC2(C)C)c2ccccc2C(=O)C1=O 40411504 YEINVVCCQIXMMO-CQDKDKBSSA-N 310.393 4.024 30 1 DIEF CCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O 49872060 DUQSRNYCNYAEAE-CABCVRRESA-N 306.427 4.471 30 1 DIEF CC(C)=CC(=O)/C=C(/C)CCOc1ccc2ccc(=O)oc2c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c1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586964446 ZUMWTJCRPMWXAF-GFCCVEGCSA-N 318.405 4.301 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c2cc[nH]c2c1 587907876 WLHQQCVRKMXYJZ-UHFFFAOYSA-N 311.768 4.238 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C(C)=O 587915884 ZTBLMPPMBNRTMC-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF CC(=CCC(C)(C)C=O)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@H]21 2356412406 PBZIZIQHMLASIE-UOVPBQLFSA-N 316.441 4.084 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)C[C@H](O)C[C@]3(C)[C@@H]2CC1 2356544956 KLZNBERWPKTMAP-CCEQCLNRSA-N 318.457 4.177 30 1 DIEF COc1ccc2c(NN=Cc3cccc(Cl)c3)ccnc2c1 299810670 TXYNOZAKGCMYCR-UHFFFAOYSA-N 311.772 4.343 30 1 DIEF CCCSc1ncccc1C(=O)c1coc2cc(C#N)ccc12 587279247 FLXGHWWPKMVRHM-UHFFFAOYSA-N 322.389 4.433 30 1 DIEF COc1ccc2nc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587913326 PRRMXELUAWBPIG-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CC1(C)O[C@H]1CC[C@@]1(C)CC[C@@]2(C)O[C@H]2CC[C@](C)(O)[C@@H]2C[C@H]21 2356379240 MCWVOWAWZDPFLF-KJSSNBPFSA-N 322.489 4.069 30 1 DIEF CC1=C2C[C@H]3C[C@H](CO)[C@@H](C4CCCC4)[C@@]2(CC1=O)C3(C)C 2356774923 FEGGHORGSXOFME-CWLMSFPYSA-N 302.458 4.127 30 1 DIEF C=C/C=C\CC1=C[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 3983874 KKHJGHLRPBEIBW-NNRAVPRJSA-N 314.425 4.168 30 3 DIEF in-man O=C1C=CC(=CNc2ccccc2-c2nc3ccccc3[nH]2)C=C1 104025864 DVBAVWSUZWVXCM-UHFFFAOYSA-N 313.360 4.221 30 3 DIEF C=CCN(C1=CC(=O)c2ccccc21)[C@@H]1CCc2ccccc21 29062101 FNLSFFRJDULCGX-LJQANCHMSA-N 301.389 4.399 30 1 DIEF Cc1ccc(/C=C/C(=O)c2cc(OC(C)C)ccc2O)s1 40917793 ZIRRYTCYZCJIQO-VQHVLOKHSA-N 302.395 4.445 30 1 DIEF N#Cc1ccc(C2=NO[C@H]3CCCCC[C@H]23)cc1C(F)(F)F 95573748 HIARVNWKXCAYTM-JSGCOSHPSA-N 308.303 4.260 30 1 DIEF C=CCOc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC 96914126 QJAIBAZNQNPQDB-UHFFFAOYSA-N 321.380 4.255 30 1 DIEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)c(Cl)c1 103199046 LOFFPHAVIUZOTM-GXSJLCMTSA-N 313.228 4.356 30 1 DIEF CCCCCCCCOc1ccc([C@@H]2CC[C@](N)(CO)C2)cc1 141047943 LJJMWGOYLNFOEF-UYAOXDASSA-N 319.489 4.383 30 1 DIEF CC1(C)O[C@](c2ccccc2)(c2ccc(Cl)cc2)[C@H]2O[C@H]21 196481506 OSFIUWUJOSHOGR-SOLBZPMBSA-N 300.785 4.160 30 1 DIEF COc1c(C(C)C)cc(O)c2c1CCC1=C(C)C(=O)CC[C@@]12C 238783433 QMDCLEYBHPVIBC-FQEVSTJZSA-N 314.425 4.408 30 1 DIEF COc1ccc(Cl)cc1C#CCc1c(F)cc(F)cc1F 587915327 OPVUKLPAIBHTKV-UHFFFAOYSA-N 310.702 4.360 30 1 DIEF O=C1C(O)=Cc2cccc3ccc(-c4ccc(O)c(O)c4)c1c23 14504322 DPDJXXJPURMWEU-UHFFFAOYSA-N 304.301 4.013 30 1 DIEF biogenic C(#Cc1ccc(OCc2ccccc2)cc1)C1=CN2CCC1CC2 29055886 RNAFPFQMSSGFMW-UHFFFAOYSA-N 315.416 4.227 30 1 DIEF CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)CO)C2 49780571 FDWNCOPDJMZWAI-SFTDATJTSA-N 317.517 4.404 30 1 DIEF CCCCCCCCCCCCCCCCNC[C@@H](O)CN 73329711 GNSGPFUUHJVGPK-IBGZPJMESA-N 314.558 4.377 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 238755353 PLKOJNUQWAKPNC-FTQUJXNBSA-N 318.457 4.177 30 1 DIEF C=C1C(=O)[C@H]2C[C@@H]1CC1=C2[C@]2(C)CCC[C@](C)(CO)[C@H]2CC1 299852893 YYIGLYHVYDZXAF-RHVZCBDQSA-N 300.442 4.047 30 1 DIEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@]2(C)[C@@H]1OC(=O)C(C)=CC 2356660827 NTYMIMLHNRSWPJ-VOGPDBBUSA-N 316.441 4.392 30 1 DIEF C=C(CC(=O)C=C(C)C)C(=O)CCC(C)=CCCC(C)=CCO 2356681177 KCBUEVHZHDNVJS-UHFFFAOYSA-N 318.457 4.482 30 1 DIEF Cc1ccc(N/C=C2\C=C(Br)C=C(Cl)C2=O)cc1 104027460 GBHMJJGNWMWTOM-CSKARUKUSA-N 324.605 4.275 30 3 DIEF CC(C)[C@H](COC(C)(C)C)/N=C/N1CSc2ccccc21 1614403 BFDOIKVDQVSVGE-BGARDKSCSA-N 306.475 4.424 30 1 DIEF CN1CCc2ccccc2[C@H]1CCc1c[nH]c2ccc(C#N)cc12 45393573 PQVFTFGHDAAJKQ-OAQYLSRUSA-N 315.420 4.201 30 1 DIEF CC(=O)c1sc(N/N=C2\C[C@@H]3C[C@@H]2[C@@H](C)C3(C)C)nc1C 169617518 BDAWXLVCNJCAEV-RNGUUILZSA-N 305.447 4.124 30 1 DIEF N#Cc1cccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12 587081437 WJPLXGPEEPUHLG-UHFFFAOYSA-N 306.756 4.091 30 1 DIEF C#Cc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505164 KYYPHLRTUPMMRT-HXUWFJFHSA-N 320.363 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)n[nH]c2c1 587907144 DZOWKJLSHPOIND-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@H]3[C@H]21 2356521291 RBFHXGJDBIWRPR-VGAPYMQISA-N 316.441 4.036 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)CCC[C@@]21C 40848928 ANTWOQSCTZFYJO-SQIBXOBRSA-N 306.490 4.473 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@@H](C)C3=O)C(=O)OC(C)=C[C@@H]12 238789066 VWCXSVBZLNDNCW-DYWXZXKOSA-N 312.409 4.127 30 1 DIEF C#Cc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 586879014 CJSXGBRVUQHKMW-UHFFFAOYSA-N 320.355 4.308 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(C(C)=O)c1F 587915882 ZPRIJWOMWNXBOJ-UHFFFAOYSA-N 320.722 4.229 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 1911580425 MEPXWPSBRSKWHK-JTZLQOMOSA-N 316.441 4.219 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@@H]2CC1 2356383782 YQMVVGOORZXUKZ-WAPOTWQKSA-N 318.457 4.317 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\C1=CC(=O)O[C@@H]1O 238767454 KJUPGEKTXQYTSU-RWZJXMOSSA-N 316.441 4.143 30 1 DIEF CC1=CC(=O)C[C@@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@]12O 238788782 SULKXQMMQODDRN-NVRFMJDISA-N 320.473 4.084 30 1 DIEF C=CCc1cccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c12 587089209 ZXLBHPWZOUEJTE-GFCCVEGCSA-N 303.356 4.041 30 1 DIEF N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12 587645811 DORNWGMLGNYERX-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF C=C1[C@H](O)CC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12 1772579471 VHRIDPWQMBQOMW-HQRMLTQVSA-N 300.442 4.350 30 1 DIEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC[C@H](C)C(=O)O)[C@H]2C[C@H]1CC3 2356407084 OTSJYWFBWZYZTG-ULRWWZNNSA-N 316.441 4.385 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1C=CC1=CCOC1=O 2356530271 KTDQCVXTCDFYFT-YRNRMSPPSA-N 314.425 4.004 30 1 DIEF CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356572650 ILEFDVKRZHNRNV-NRJJLHBYSA-N 310.437 4.420 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]12C 2356608184 HLOCMMHCYCJIHS-DLVXIWMQSA-N 302.458 4.457 30 1 DIEF CCCCCCCC=C(C)C(=O)c1cc(C2(O)CC2)oc1O 2356857540 SKADGDCLLPJFPS-UHFFFAOYSA-N 306.402 4.456 30 1 DIEF Cc1ccc(/C=C\c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1F 587146538 PJXLPGOLKUTPRM-PLNGDYQASA-N 312.735 4.101 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccnc1OC1CCC1 587902932 FWDJFTZNYWVQMC-UHFFFAOYSA-N 313.784 4.075 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cccc(F)c2c1 587917469 KKDGQXPTFNIWBX-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=CCc1ccc2c(c1O)C(=O)C[C@H](c1ccc(OCC)cc1)O2 1857651502 AFOHHVPPCYWRPI-GOSISDBHSA-N 324.376 4.226 30 1 DIEF C=C[C@]1(C)CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1 2356335727 CBERMJGZJKAJQG-DWIQROTPSA-N 304.474 4.371 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2CCC(C)=CC=C([C@@](C)(O)CO)CC1 2356789133 CXUSDYSQRSAHMT-UFYCRDLUSA-N 320.473 4.060 30 1 DIEF C(#Cc1ccc2c(c1)COc1c3ccccc3nn1-2)c1ccccc1 12726691 PUKGETMWNPLXLJ-UHFFFAOYSA-N 322.367 4.318 30 3 DIEF Cc1cccc(NC(=O)c2ccc(-c3cccc(C#N)c3)cc2)n1 40875088 VBCHNUOZQFDEIE-UHFFFAOYSA-N 313.360 4.181 30 1 DIEF Fc1ccc(-c2csc(N/N=C\c3ccco3)n2)c(F)c1 95577162 IEGBJHLWSYMLHS-IDUWFGFVSA-N 305.309 4.127 30 1 DIEF C=C(C)C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C(=C)C)C[C@]2(C)[C@H]1C 238768204 XGVFHLNMMMTRIB-VGDUNAEUSA-N 302.414 4.002 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1 587189081 YFBYXDFPKXTFED-ZETCQYMHSA-N 319.261 4.413 30 1 DIEF CCCCCCCCOC(=O)OCCc1ccc(O)c(O)c1 1857759114 ZSGHVKOXQUQLNH-UHFFFAOYSA-N 310.390 4.154 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1C=CC(C)=O 2356478670 MSYAVAXHELTBKO-KCITZHQASA-N 304.430 4.084 30 1 DIEF C=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3)c(=N)oc12 6522557 NOHCPMKORNATAG-UHFFFAOYSA-N 318.376 4.201 30 1 DIEF CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12 253634971 XCVPQQKZRNPVKM-FSBMCNFCSA-N 312.453 4.500 30 1 DIEF Cc1cc(=NN=C/C=C\c2ccccc2)c2cc(F)ccc2[nH]1 253992194 SCOQAYJTCARAOR-SBLXTIRCSA-N 305.356 4.215 30 1 DIEF C=CCO/N=C1/C(c2c[nH]c3ccccc23)=Nc2ccccc21 299866283 VQDJVZNTWOUYKT-ZBJSNUHESA-N 301.349 4.209 30 1 DIEF COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2[C@@H](C)C#N)cc1 587647064 OIOJNXLISLXWJL-NSHDSACASA-N 321.336 4.379 30 1 DIEF CCOc1c(C)cc(C#Cc2cc(Cl)ccc2OC)cc1N 587903846 RFUYDAHHFUPLEP-UHFFFAOYSA-N 315.800 4.038 30 1 DIEF C[C@@H]1CC[C@H]2C[C@@H]3[C@@]4(C)CC(=O)C4=C(CO)CC[C@@]13C2(C)C 2356484460 VPECGYVLLWTQSD-HRPNNTJESA-N 302.458 4.127 30 1 DIEF CC1=C(O)[C@@](C)(Cc2ccc(C(F)(F)F)cc2)SC1=O 13678502 AKPMYHFJKUFWJG-CYBMUJFWSA-N 302.317 4.112 30 1 DIEF Cc1c/c(=N/N=C\c2cccc(Cl)c2)c2ccc(F)cc2[nH]1 48308833 LREYZOYQKGTTBV-JMIUGGIZSA-N 313.763 4.204 30 1 DIEF CCCCCCCCCCCCCCCCNC[C@H](O)CN 73329708 GNSGPFUUHJVGPK-LJQANCHMSA-N 314.558 4.377 30 1 DIEF Brc1ccccc1/C=N/c1nc2ccccc2[nH]1 96908575 SNIYTRFEYBJYHF-CXUHLZMHSA-N 300.159 4.076 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@]1(O)C3 100780512 QFVOYBUQQBFCRH-FHZWTMRJSA-N 318.457 4.155 30 1 DIEF endogenous,in-man CC(C)=CCC(=O)/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO 238744004 CASWWQVDGSTYMZ-UDVNOLRYSA-N 320.473 4.276 30 1 DIEF biogenic CCCCCCCCCOc1ccc2c(c1F)C(=O)NCCN2 299827153 NISKVVBIEJPHEJ-UHFFFAOYSA-N 322.424 4.110 30 1 DIEF N#Cc1ccccc1SCc1nc2ccc3ncccc3c2[nH]1 586965490 ZBNPCIGRROYBNZ-UHFFFAOYSA-N 316.389 4.275 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3cc4cc(N)ccc4o3)nc2c1 587251270 AMDDXJFTBDYRKK-UHFFFAOYSA-N 308.728 4.083 30 1 DIEF COc1ccc(/C=C\C(=O)c2coc3cc(C#N)ccc23)cc1 587278539 IMARXAWTOKZPDX-UITAMQMPSA-N 303.317 4.209 30 1 DIEF N#CCC[C@]1(c2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587506133 NQOATIBJRVRFFN-HXUWFJFHSA-N 321.376 4.323 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@]1(C)[C@]3(O)C=CC(=O)C=C3C[C@]21C 2356605603 LXQDWCKFOFPGCA-XKRYSZRTSA-N 312.453 4.356 30 1 DIEF CCCCCCCCCCCOC[n+]1cccc(/C=N/O)c1 103181835 FQUZJMKSMUBJLX-XDJHFCHBSA-O 307.458 4.287 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 299812655 KIUNBUZCKHWNHF-PVCYBXFQSA-N 318.482 4.345 30 1 DIEF N#Cc1cc(O)cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 587192266 XSFJUSHATCLBFV-UHFFFAOYSA-N 304.136 4.114 30 1 DIEF CCC(CC)(CCC#N)[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587386724 LVIIOIROTRQKOA-MRXNPFEDSA-N 300.402 4.021 30 1 DIEF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)C2=O 2356543057 KTBLWUQBIXVFDQ-DMGFCFIOSA-N 302.458 4.435 30 1 DIEF Cc1ccc2/c(=N\N=C\c3cccc(Cl)c3)cc(C)[nH]c2c1 45201758 QOJFMBDROHPEIJ-RGVLZGJSSA-N 309.800 4.373 30 1 DIEF CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1 49785696 HTIAPVXKEFVTOQ-UHFFFAOYSA-N 320.477 4.177 30 1 DIEF CCCC1=C(C/C=C(\C)C/C=C/C(C)C)N=C(O)[C@@](C)(O)C1=O 100076598 CFXXCKIWSIISPX-QQRCAWOCSA-N 319.445 4.270 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)C3=CC(=O)[C@@H]4C[C@]4(C)[C@]3(O)CC[C@@H]2C1 169307687 XNYPADCVPUHEKE-RCUJSYDTSA-N 300.442 4.045 30 1 DIEF COc1ccc2c(NN=Cc3ccccc3Cl)ccnc2c1 299810733 YNVWMRQRXMPJCS-UHFFFAOYSA-N 311.772 4.343 30 1 DIEF N#Cc1ccc2c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)coc2c1 587279457 VCFQHSAGWOUUIY-XBXARRHUSA-N 318.288 4.109 30 1 DIEF COc1cc(C=CC(=O)CCCCc2ccccc2)ccc1O 2356737972 OKVCTOBWIAGOMR-UHFFFAOYSA-N 310.393 4.396 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2 13520622 OXHIQOFZFIQRIE-RAQCHYNXSA-N 303.446 4.140 30 1 DIEF C[C@@H](C/C=C/C#CC(C)(C)C(N)=O)Cc1cccc2ccccc12 29544521 WPXYOBQAFOKMIW-BDUNBXCCSA-N 319.448 4.480 30 1 DIEF N#Cc1cccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12 587073138 CQPQDQZBICAQQD-UHFFFAOYSA-N 307.784 4.362 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc(Cl)cnc3Cl)coc2c1 587278566 RFZIXKAPRXYWRZ-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF C#Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524078 NBPZVLPQAIKBFC-QFIPXVFZSA-N 316.400 4.427 30 1 DIEF N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2c(C(=O)O)cccc12 587638511 RKHUSBAWOSXESP-UHFFFAOYSA-N 316.360 4.284 30 1 DIEF C=C1C[C@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@]2(O)[C@H](O)C[C@H]1C3 685935701 YPRNWLKNXXWTQI-YANDEMMWSA-N 304.474 4.061 30 1 DIEF biogenic,in-vitro CC1=CC(=O)C[C@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@@]12O 2356406305 SULKXQMMQODDRN-MWHZBGGUSA-N 320.473 4.084 30 1 DIEF C=C1C(=O)c2cc(Br)ccc2O[C@@H]1c1ccccc1 26017085 QDIAKWPPWWJJPB-INIZCTEOSA-N 315.166 4.322 30 1 DIEF C=C1CC[C@H]2C[C@@H]1[C@@H](C(=O)c1c[nH]c3ccccc13)NC2(C)C 73329886 DVXHKPIVRABJGD-YEWWUXTCSA-N 308.425 4.074 30 1 DIEF C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13 153389477 BQDQUFADQUPXAM-BDOTYWONSA-N 309.453 4.364 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](C1)[C@H]1C[C@H]3[C@@](C)(C(=O)O)CCC[C@]32O1 2356540815 ADCVPVSPVHTOOY-ZFEHHOQYSA-N 318.457 4.417 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)C[C@](C)(CO)[C@H]3CC[C@H]2C1 2356557106 ALOQUAHOSUFKRA-UBVLKLFISA-N 302.458 4.293 30 1 DIEF O=C(CC12C[C@@H]3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2)NO 95592953 ONPVMOALGKWBBR-NLKGSNSHSA-N 319.832 4.074 30 1 DIEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H](C=CC3=CC(=O)CC[C@@]32C)[C@@H]1CC#N 223034151 CYMCSBBSMDIQEI-CXQPBAHBSA-N 311.425 4.003 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(CO)CCC=C(C)CC[C@@H]12 253679915 ZMVCRUREHOFWFQ-OALUTQOASA-N 316.441 4.250 30 1 DIEF N#Cc1c(-c2ccc(-n3cccn3)cc2)[nH]c2cc(F)ccc12 587635797 MYBPFFKDYXECPM-UHFFFAOYSA-N 302.312 4.031 30 1 DIEF C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C1)[C@H]1O[C@H]12 1857561201 MBFFESAFTWDYPJ-FKNKBPFQSA-N 318.457 4.251 30 1 DIEF C=C[C@]1(C)CCC(=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C=CC(=O)O1 2356440308 WJZRVHVTAIZASV-KYNGSXCRSA-N 304.430 4.226 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC[C@]3(C)O[C@H]3C[C@@H]12 2356512687 BEMGLPAUVPEFGM-DMUMMCEESA-N 316.441 4.489 30 1 DIEF COCc1cccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)c1 36389352 FGPFNWCNKCKLRN-GOSISDBHSA-N 322.404 4.372 30 3 DIEF N#CCC[C@@H]1CC[C@]2(CCCN(Cc3ccc(Cl)cc3)C2)O1 96018790 YNMYJYACSDRALB-MSOLQXFVSA-N 318.848 4.157 30 3 DIEF CC[C@H](C1=C(O)O[C@H]2CCCCC[C@@H]2C1=O)c1ccccc1 6412060 BLNBXVRUTLEPNM-JYJNAYRXSA-N 300.398 4.498 30 1 DIEF O=C1C=C2c3ccc4[nH]ncc4c3C[C@@]2(Cc2ccccc2)CC1 12353809 RSNGIABRBFWZKL-NRFANRHFSA-N 314.388 4.094 30 1 DIEF C=C[C@@H]1OC(c2ccc(-c3ccccc3)cc2)=N[C@H]1SC(C)=O 28389197 MEFLBZIMEXKFFU-HKUYNNGSSA-N 323.417 4.291 30 1 DIEF C[C@]12CC=C3[C@H](CCC4=C(S)C(=O)CC[C@]34C)[C@H]1CCC2=O 253634443 NRLOVPYZRGODHH-NEYQJUBMSA-N 316.466 4.265 30 1 DIEF CC(=O)C1=CC[C@H]2C3=CC[C@H]4CC=CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 255220264 ITYUAJICTPVCOY-AMXFCOLJSA-N 312.453 4.211 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1[C@@H]3O 2356634439 HITKWSRNQQUDFB-WLCXVKOPSA-N 302.458 4.125 30 1 DIEF CCCCCc1cc(C(C)=O)c(O)cc1OCCCCC#N 13650531 DXLPKDYAGSXCRM-UHFFFAOYSA-N 303.402 4.400 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(C(C)(C)C)on1 587901002 YBDQUGZKYOLWFJ-UHFFFAOYSA-N 303.789 4.228 30 1 DIEF Cc1cc(Br)cc2nc(C#Cc3ccccc3)[nH]c12 587954020 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CCCc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1 587637309 AXVNHQJOYJVRKG-UHFFFAOYSA-N 304.349 4.357 30 1 DIEF CC1(C)Cc2c(-c3ccncc3)c(-c3ccccc3C#N)nn2C1 1857767952 QRJCQQTTXWLPAF-UHFFFAOYSA-N 314.392 4.066 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@]2(C)CC1 2356361051 UACJVPPLJDCWIA-QMFSVNIWSA-N 318.501 4.475 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C[C@@H](O)[C@@](C)(CC[C@H]1O)OC2(C)C 2356477435 WDMCIXSCWDTWHO-JRBPQWBISA-N 322.489 4.139 30 1 DIEF Cc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1 36382243 ISCNUFKTUVZUIQ-QGZVFWFLSA-N 306.361 4.254 30 3 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]23C)C1 14656421 NFUDIHFRVVFXHZ-UPQMVPBKSA-N 304.474 4.085 30 1 DIEF CCCc1[nH]c2ccccc2c1SCC/N=C1\CCCN1C 26472465 YNSMVWKGJKZZIV-HTXNQAPBSA-N 315.486 4.337 30 1 DIEF CN(C(=O)C1(c2ccccc2)CCCC1)c1ccc(C#N)cc1 49034378 QZSANQXPIOCIMV-UHFFFAOYSA-N 304.393 4.033 30 1 DIEF in-vivo C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@]23C)C1 85861278 YBMBNIGMAOBBDE-AEVHBADWSA-N 318.457 4.177 30 1 DIEF C=C1CC[C@@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 101469029 XEZKLCMKMVVJHI-CEMLEFRQSA-N 323.480 4.417 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc(F)cc1OC 587916613 OGTSWJWNLQBLRP-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF C=C1CC[C@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@@]3(C)CC1=CC(=O)C=C[C@@]12O 653848968 QGSVHKRYOTXHNO-QUMDQDFZSA-N 312.453 4.211 30 1 DIEF C=C[C@]1(C)CC[C@H]([C@H](C)C[C@H](O)[C@@H](O)C(=C)C)C[C@H]1C(=C)C 2356458207 JGLSAPWNVWXVEV-MPRNQXESSA-N 306.490 4.495 30 1 DIEF N#CC[C@H](NC(=O)Nc1cccc2cnccc12)c1ccccc1 14973712 GVBMRMLFGASFRA-KRWDZBQOSA-N 316.364 4.011 30 1 DIEF N#Cc1cccc2c(=O)c3cc(-c4ccccc4)cnc3ccc12 38603975 NCMMWYDERXFVOB-UHFFFAOYSA-N 308.340 4.287 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2ccc(F)cc2)C(C)(C)CC[C@@H]1O 40865380 PICNSKKMOUFEPK-ONZZCNAHSA-N 314.400 4.462 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CCC3=C(C(C)C)CC[C@@]3(C)C[C@@]12O 66078888 ZHDYUIWBYAYXJQ-LWYYNNOASA-N 304.474 4.371 30 1 DIEF O=C1Nc2ccccc2S[C@@H]1/C=N/Cc1ccccc1Cl 169689129 ONRQWYWHLOTARZ-BFERYNQYSA-N 316.813 4.024 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H](C)CC)CC2=O 587467623 FVKMKTYAIFPFFO-XIKOKIGWSA-N 301.386 4.008 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c[nH]nc2cc1Cl 587908039 ZNFLEXATFBFMBL-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C/C(=C/c1nc2cc(Cl)nc(C#N)c2[nH]1)C1CCCCC1 587969554 ZGPUOSHXBDQUEG-YFHOEESVSA-N 300.793 4.467 30 1 DIEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772597379 HEEQMUIMBWFWTI-NUOBLZLFSA-N 307.397 4.101 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C(=O)O[C@@]2(C=CC=C(C)C)CO 2356499054 QHLVCUPONDILKZ-GGPKGHCWSA-N 316.441 4.106 30 1 DIEF CC(=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 2356732123 YMYZFEUFVGKZEM-ILHOTROSSA-N 301.474 4.406 30 1 DIEF C=CCOC(=O)N1c2cc(Cl)ccc2NC(=S)[C@@H]1CC 13474531 INKMZHJQJIXEBM-NSHDSACASA-N 310.806 4.001 30 1 DIEF COc1cccc(OC)c1C(=O)/C=C/c1cn(C)c2ccccc12 84654261 AXODOELQYWKLFJ-VAWYXSNFSA-N 321.376 4.092 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238747470 MLLZBKRIBFTLIZ-XLSPSMHOSA-N 318.457 4.019 30 1 DIEF N#Cc1cccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12 587085864 LJROTYPUISPQAG-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF N#Cc1ccc2c(C(=O)c3ccc(OC(F)F)cc3)coc2c1 587278928 XFPPGGGLJAETIH-UHFFFAOYSA-N 313.259 4.137 30 1 DIEF COc1ccc2cc1-c1cc(ccc1OC)CC(=O)/C=C/CCC2 238758583 HKXXNWWFCYOSGN-FNORWQNLSA-N 322.404 4.375 30 1 DIEF C=C1CC/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12 238772083 SAIKKQLCXTYHIM-LNVUBWSOSA-N 316.441 4.106 30 1 DIEF FC(F)(F)c1cccc2[nH]c(C=NOCc3ccccc3)nc12 587191287 XGRLWFLIWYONOB-UHFFFAOYSA-N 319.286 4.132 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)CO 2356472330 SWIIQEZMLWUBRB-MDMHHNQBSA-N 304.474 4.251 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC=C(C)C(=O)O 2356505608 JXHQWTYFUSHCGX-STEAMIEHSA-N 320.429 4.271 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CCO 2356599394 WXDDNICHNBAQJL-GNBUJSLZSA-N 306.490 4.475 30 1 DIEF CC1=C[C@H](C)[C@@H](C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=C(C)C1=O 2356648193 QZHGCEIGJUJDEN-GZNWPSJOSA-N 316.441 4.392 30 1 DIEF CC1=C[C@@H]2O[C@]2(C(C)(C)O)CC[C@]2(C)O[C@@H]2CCC(C)=CCC1 2356807133 WEJILYNMMKGYDC-LCLWPZTBSA-N 320.473 4.299 30 1 DIEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1 26014502 NUMXZBOXAKQBNV-INIZCTEOSA-N 315.166 4.322 30 1 DIEF O/N=C1C(=C\c2ccccc2)\CCC[C@H]\1[C@H](NO)c1ccccc1 102959460 ZRUMPUDVEPDHPW-BZNPPXIBSA-N 322.408 4.420 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc([N+](=O)[O-])c1F 587915910 VLAPWNAEMOTNNR-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(CN=O)ccc1F 587916787 UIUXDYSXOASMSW-UHFFFAOYSA-N 303.720 4.154 30 1 DIEF CC1(C)CCc2cc3c(cc2N1)N[C@@H](C#N)C=C3C(F)(F)F 1857548589 MYOJSDYCLRRKBG-SNVBAGLBSA-N 307.319 4.087 30 1 DIEF C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 2356322586 QRHBXQAFGLVWFW-GYZJRIKRSA-N 302.458 4.125 30 1 DIEF C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccncc1 66103905 MMIZVWYOMIYJDL-MOSHPQCFSA-N 308.410 4.350 30 1 DIEF CCN(CC)c1c(C#N)c2nc3ccccc3n2c2ccccc12 169339755 IRDWUPYYLBFITH-UHFFFAOYSA-N 314.392 4.359 30 1 DIEF C=CCC(C)(C)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600364 BAKLFILHXJUDHS-LPHOPBHVSA-N 324.376 4.325 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1C[C@H](C)C2=O 587911019 FCEXSDHRDOWEAH-LBPRGKRZSA-N 310.780 4.123 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)c(C=O)c1 587915888 UXMLSIRIGIJGQS-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C/CC[C@]3(C)O[C@H]3C[C@@H]12 169293219 DFVBARBOGQRBPH-MPWUYWMJSA-N 316.441 4.489 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@](C)(CO)[C@@]3(O)CC[C@@H]2C1 238730729 JQNKWSZXUUBQAW-DNDRQTMDSA-N 306.490 4.309 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@H]1C3 238748071 UGPWQPGNYXBMQZ-WLWSEXLFSA-N 302.458 4.125 30 1 DIEF CCc1cc(OCc2nc3cccc(C#N)c3[nH]2)ccc1Cl 587052633 FOHRMAUBWNFBST-UHFFFAOYSA-N 311.772 4.229 30 1 DIEF N#Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587508489 VXAPNYTYVPRKGK-LJQANCHMSA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1Cl)OCO2 587907737 PBMMYLIOEIVODD-UHFFFAOYSA-N 321.159 4.131 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@H]2CCC=C(C)CO 2356453777 LNLQRIXGNMRQCA-GBESFXJTSA-N 318.457 4.187 30 1 DIEF C=CCc1c(OC(=O)Nc2ccccc2)ccc2ccc(=O)oc12 26473235 IATXHOGCUCWLLU-UHFFFAOYSA-N 321.332 4.132 30 1 DIEF C=CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 28569026 SKEXCOMDSMNEFW-BPSSIEEOSA-N 316.485 4.227 30 1 DIEF CC1(C)CCC[C@@]2(C)c3coc(C4=CC(=O)C=CC4=O)c3CC[C@@H]12 49872428 QABUNEZGPMXQSA-RXVVDRJESA-N 324.420 4.401 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)C3=C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@@H]2C1 169307688 FPJMLNAVZWUNGU-VRSGAVDSSA-N 304.474 4.083 30 1 DIEF C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C 238743322 NKTAEKGPSITXNF-JYJIFUJCSA-N 316.441 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1[N+](=O)[O-] 587915561 UGGGNORPJWZIOS-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(C)[nH]nc2cc1F 587917875 UVLZJZOXSJUPLZ-UHFFFAOYSA-N 314.747 4.072 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@H]1O 2356371472 KGHNKVOPWMYQAL-ZKQONJDBSA-N 306.490 4.163 30 1 DIEF CCc1ccc(Oc2ccc(/C(C)=N/OC)cc2F)c(O)c1 95573335 IXXLGRHTRPLUNL-YBFXNURJSA-N 303.333 4.256 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@H]2CC1 238763039 XMIVPSDPPJDOHP-AEEMCCEDSA-N 302.458 4.293 30 1 DIEF C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4CC[C@@]3(C)[C@H]1CC[C@@H]2O 255261067 QKYDQSUAFNWVTI-MILMJNAHSA-N 302.458 4.269 30 1 DIEF COc1cnccc1C(=O)/C=C/c1ccccc1C(F)(F)F 474609713 TTZZGAOSDFVNHB-VOTSOKGWSA-N 307.271 4.005 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2c(OC(F)(F)F)cccc2[nH]1 587158249 VEYKXXGSKASQTN-UHFFFAOYSA-N 321.233 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(CC(C)(C)O)c1 587904556 PUPGNJVJPXQDMU-UHFFFAOYSA-N 314.812 4.062 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(F)F)cn1 587913114 XCKHMKPLHGLRAW-UHFFFAOYSA-N 307.727 4.255 30 1 DIEF COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)c(O)c1 29055216 ICVMPOKOHSZFEM-BQYQJAHWSA-N 306.720 4.089 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(O)[C@@H]2O1 34867603 JRIWYQNERQUJOM-IWAGMHMGSA-N 304.474 4.490 30 1 DIEF CC[C@@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586889453 LMLUFJJUZLSSFH-OTYXRUKQSA-N 304.191 4.101 30 1 DIEF N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509052 XEHJMGKKDDGNOZ-IBGZPJMESA-N 303.361 4.144 30 1 DIEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1 587900335 MIZPCZYHDSXBPS-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF C/C1=C\[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC/C(C)=C/CC1 14968340 FVNDVDDHIZTLES-IWONKVGOSA-N 320.473 4.157 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](O)C1 95595874 WRRSSCSREKJGSQ-VMNRDUPSSA-N 322.489 4.330 30 1 DIEF C=C[C@]1(C)CC[C@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC[C@@]2(O)C1 238751737 RIQATFSOVFFVRX-CFSBILQPSA-N 306.490 4.309 30 1 DIEF O=C(C=CNCc1ccc(C(F)(F)F)cc1)c1ccccc1 2356316666 HEQDGXJTCVUNCU-UHFFFAOYSA-N 305.299 4.192 30 1 DIEF Cc1ccc(-c2cnc3c(c2)[C@H](O)c2cccc(C#N)c2C=C3)cc1 45334578 AMIWXMAZVBWTKP-JOCHJYFZSA-N 324.383 4.494 30 1 DIEF O=C(O)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 72118008 XGRCGOFPRQWTTC-NTEUORMPSA-N 324.376 4.216 30 1 DIEF C=C[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255257183 OXROZAFQARKPRC-JMSIWYBSSA-N 314.469 4.291 30 1 DIEF C=C1[C@@H]2CC(=O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 299852586 UZNMRHPFFCKMCN-DRWSJJBTSA-N 302.458 4.125 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(N)cccc12 587909933 DDVRZSSLVAOWON-UHFFFAOYSA-N 307.780 4.484 30 1 DIEF CCCCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356543417 QOJHXMDTWFYFRL-UHFFFAOYSA-N 318.413 4.303 30 1 DIEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1C=COC 2356588955 NLLSHZUFFBWYOP-CLCXKQKWSA-N 308.425 4.049 30 1 DIEF CN(C)CC/N=C1/c2cc(Cl)ccc2[C@H]2C[C@H]2c2ccccc21 27081380 MGHIEEBHTYMXQR-UGJKGHESSA-N 324.855 4.324 30 1 DIEF C[C@H](CSc1ccc(F)cc1)c1nc2cccc(C#N)c2[nH]1 587171632 QUSQCXCIDDHLLY-LLVKDONJSA-N 311.385 4.469 30 1 DIEF N#Cc1ccc2c(C(=O)c3c(Cl)ccnc3Cl)coc2c1 587277703 CWYZHXQOFBYNIX-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C#N 13613042 FOYPNVLAYSNOIF-UHFFFAOYSA-N 322.408 4.057 30 1 DIEF CCCc1c(O)ccc2c1O[C@]([C@H](C)C#N)(C(C)(C)C)CC2=O 587469914 PYBRKQXWACOGQQ-CWTRNNRKSA-N 315.413 4.254 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)oc2c1 587918672 DEVZMYMXDAVQMN-UHFFFAOYSA-N 315.781 4.178 30 1 DIEF C=C(C)C=CC=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12 2356532049 FGAJKFKCAIFNLR-CFSBILQPSA-N 302.458 4.410 30 1 DIEF CC(C)CC(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)C1=CC(=O)[C@@H]1[C@H]2C1(C)C 32296275 PTYVAENMFGJFCK-JZPXUEKVSA-N 318.457 4.162 30 1 DIEF biogenic,in-vitro COc1ccc(/N=C2\NCc3c([nH]c4ccccc34)S2)cc1 96938435 UQAZZKXNSBGSCL-UHFFFAOYSA-N 309.394 4.060 30 1 DIEF CC1(C)O[C@@H]1CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21 238783605 MCWVOWAWZDPFLF-WLRKVJHYSA-N 322.489 4.069 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CCC[C@@H]2C)C(=O)[C@@H]1OC(=O)C(C)=CC 2356380885 URHAAYWLHUIMAD-VOGPDBBUSA-N 316.441 4.392 30 1 DIEF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)[C@@H](O)C2=O 2356543062 KTBLWUQBIXVFDQ-QHNWWOPYSA-N 302.458 4.435 30 1 DIEF Clc1cncc(O[C@@H]2C=C(C#Cc3ccccn3)CCC2)c1 28524295 PQYUZQUNWXAGHW-KRWDZBQOSA-N 310.784 4.039 30 1 DIEF COc1cc(/C=[N+](\[O-])C(C)(C)C)ccc1OCc1ccccc1 42963500 XXPBRYXWOHKPJN-MOSHPQCFSA-N 313.397 4.002 30 1 DIEF CCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](C)N 73258625 CILLLUONWCSDCK-OKZBNKHCSA-N 301.515 4.147 30 1 DIEF C/C(O)=N\c1cccc(-c2ccc3ncc(-c4ccoc4)n3n2)c1 74385960 LBGLMIQEMOCHGF-UHFFFAOYSA-N 318.336 4.264 30 1 DIEF O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Cc2cccc(O)c21 1772653446 OGWPYAZLIYKBMU-XYOKQWHBSA-N 304.267 4.233 30 1 DIEF C/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1 7043682 FQQIOGMAYPQNSK-MTJSOVHGSA-N 323.787 4.028 30 3 DIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=O 15121502 FYUKPQHYILWIKD-DKKFBQAASA-N 306.446 4.308 30 1 DIEF C[C@@H](C#N)[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587506989 PPRCRIPQEYKLOZ-RBZFPXEDSA-N 311.425 4.475 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ccnc(O)c2c1 587908691 GOSJZQLQWATHBF-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF Cc1cc(-c2csc(CC#N)n2)c(C)n1-c1ccccc1F 587921814 ALTGEQRNGRDWHR-UHFFFAOYSA-N 311.385 4.423 30 1 DIEF C=CCC(C)(C)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587954187 HFWVYQVGCNHDND-UHFFFAOYSA-N 324.178 4.087 30 1 DIEF CC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1 1772627803 KRAQQWHARAYJGE-ZSOUWJEISA-N 307.397 4.101 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 2356390903 GPLILBIBCMPMGP-LJDSDSDDSA-N 304.474 4.086 30 1 DIEF CCCCCC=C[C@H](O)[C@@H]1O[C@@H]1CCCCCCCC(=O)O 2356854553 RQBBZCMCNSJACV-JZXOWHBKSA-N 312.450 4.067 30 1 DIEF CCCNc1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1 95564507 ZWJBDDXTXBWOPV-OQLLNIDSSA-N 323.392 4.045 30 1 DIEF O=C(C/C=N/c1ccc(Br)cc1F)c1ccco1 169693773 OHFJRMALIQOYOZ-OMCISZLKSA-N 310.122 4.157 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@](O)(C[C@@H](O)[C@H]3C(C)(C)CCC[C@@]32C)C1 238742769 DTBXEYNZFLTFJY-ZHAUUAPESA-N 306.490 4.307 30 1 DIEF C#CCC1(c2nc3cc(Cl)nc(Cl)c3[nH]2)CCCCC1 586877532 CFJGXWALFXFSHM-UHFFFAOYSA-N 308.212 4.490 30 1 DIEF N#Cc1cccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12 587085553 ZLCXDMGKYVGYGK-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF CCC(=O)Nc1ccccc1C#Cc1cc(Cl)ccc1OC 587902723 NQYIHZOBFODGMD-UHFFFAOYSA-N 313.784 4.097 30 1 DIEF COc1ccc(/C=N\Nc2ccnc3cc(Cl)ccc23)cc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c1ccc(Cl)cc1C#Cc1cnc2cc(C=O)ccc2c1 587909850 APPOTVIBZXRYJQ-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF CC(=O)c1sc(N/N=C2\C[C@@H]3C[C@H]2[C@@H](C)C3(C)C)nc1C 13544438 BDAWXLVCNJCAEV-FFLCSBBHSA-N 305.447 4.124 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@@](O)(C[C@@H](O)[C@H]3C(C)(C)CCC[C@@]32C)C1 238749913 DTBXEYNZFLTFJY-CCEQCLNRSA-N 306.490 4.307 30 1 DIEF C#CCC1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)CCCCC1 586877912 WHULRGAPGQFOSY-UHFFFAOYSA-N 322.387 4.113 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(CC(C)C)CC2=O 587469997 ROYZSNQXYYYIRY-SFHVURJKSA-N 301.386 4.008 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@H]12 2356654970 RMRMYKUAKMJIOW-FTEYMNFISA-N 304.474 4.393 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](OC(=O)CC(C)(C)O)CC(=C)[C@@H]2C1 15207077 SXCVPGXYCJAUPB-NHAYFPRASA-N 320.473 4.408 30 1 DIEF biogenic CCCCCCCCCCCCCCC[C@H](O)[C@H](O)C(=O)O 102183401 UAZFXPRZXKJSFJ-IRXDYDNUSA-N 316.482 4.274 30 1 DIEF C=CC1=C(C)[C@@H]2CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2CC1=O 154814048 BBORETXATUMGEZ-MZRZTIOWSA-N 300.442 4.500 30 1 DIEF CCOC(=O)c1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2c1 587188738 VFYYPKXIBVTJHN-GFCCVEGCSA-N 319.364 4.034 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)cc1Cl 587900206 JFAZDWDQSXRNHG-UHFFFAOYSA-N 316.187 4.468 30 1 DIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C#N 587903843 RBVCZUUOZICRGT-UHFFFAOYSA-N 311.768 4.019 30 1 DIEF CC[C@H](O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904814 YELMWWBMPNCUFU-KRWDZBQOSA-N 300.785 4.192 30 1 DIEF C=C1CCC=C(C)[C@H]2C(=O)C3=C(CC[C@@H](CC1)C3(C)C)[C@H]2O 2356527788 NFIMVVUHGOJOGK-QGPMSJSTSA-N 300.442 4.356 30 1 DIEF COc1cc(/C=C/C(=O)CCCCc2ccccc2)ccc1O 5999066 OKVCTOBWIAGOMR-ACCUITESSA-N 310.393 4.396 30 1 DIEF biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O 33938215 WNJVMVZIGIACNN-GQUIKEPXSA-N 303.446 4.140 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@@H](C)C[C@@]2(O)C[C@@H](C)[C@@H](C1)O2 95593591 UNUNAUJVYWLNJW-BVMALAMASA-N 324.505 4.280 30 1 DIEF C=C(C)c1cc2c(C)ccc(C)c2c(OC(C)=O)c1OC(C)=O 2356341558 RKLGPDCGMPEFGB-UHFFFAOYSA-N 312.365 4.340 30 1 DIEF C=CC=CCC1C[C@H](O)C([C@@H]2CC(C)=CC[C@@H]2C(=C)C)[C@@H](O)C1 2356426495 BQHVRZVXVSOIAA-OTCALJJNSA-N 316.485 4.415 30 1 DIEF CN(C)C[C@]1(Cc2ccccc2)CC/C(=C\c2ccccc2)C1=O 6372010 WRYDMMMOFPOADF-GFCAVMEOSA-N 319.448 4.224 30 1 DIEF C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(C)=C\CC[C@]3(C)O[C@H]3C[C@@H]12 13384717 DFVBARBOGQRBPH-SFYQEDHUSA-N 316.441 4.489 30 1 DIEF CCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C 73220398 UHKPBAZZLJAAPM-UHFFFAOYSA-N 307.434 4.202 30 1 DIEF Clc1cc(Cl)c2nc(C=NOCc3ccccc3)[nH]c2c1 587189712 FPJARMDTNACNNN-UHFFFAOYSA-N 320.179 4.420 30 1 DIEF C=CC(C)=C[C@@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]21 2356434659 AAJDXWUEZJHCJH-TVKQPGBESA-N 314.425 4.002 30 1 DIEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(C#N)c3)C2)cc1 36382258 UCRVGESFPVIBIG-QGZVFWFLSA-N 303.361 4.097 30 3 DIEF O=C(O)c1cccc(/C=N/Oc2cc(Cl)cc(Cl)c2)c1 13611088 VYDKGLBTKKDOPB-CAOOACKPSA-N 310.136 4.105 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)C2=CC[C@@H]1C3 14485903 IOZJOYCLUFVWGD-NTNYXWSSSA-N 300.442 4.045 30 1 DIEF biogenic,in-vitro O=CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)O 15193854 IFXZTEDNTDVDPL-IRXDYDNUSA-N 312.450 4.499 30 1 DIEF biogenic CCCCCCCSc1nsc(NC(=O)CCC)n1 49767457 AXJCTBUHAOTODI-UHFFFAOYSA-N 301.481 4.339 30 1 DIEF CCc1oc2ccccc2c1-c1nc2cc(Cl)nc(C#N)c2[nH]1 586904037 PVYGAYSMQWVQCZ-UHFFFAOYSA-N 322.755 4.459 30 1 DIEF C(#Cc1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccccc1 587952829 AAPCEYOHQRUVAF-UHFFFAOYSA-N 320.355 4.059 30 1 DIEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@H](C=O)C[C@]31[C@@]2(C)C1CCCC1 2356584374 CKUGWTBVRBCHDL-RTPXSMORSA-N 316.441 4.219 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H](C(C)=O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356700592 ULKUFLHRMKTVMM-RHQZKXFESA-N 318.457 4.328 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](O)C1 169647028 WRRSSCSREKJGSQ-FLXNRXMOSA-N 322.489 4.330 30 1 DIEF C(=NOCc1ccccc1)c1nc2cc3ccccc3cc2[nH]1 587190943 UWLZUACGKLFNNC-UHFFFAOYSA-N 301.349 4.267 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCC#N)cc1 587905095 KTPMJUBKLCZIBW-UHFFFAOYSA-N 323.779 4.235 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(O)nccc12 587910114 KOWJIGQVSWRYEC-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)C[C@@H](O)C[C@@]21C 2356524193 USNLWGSHMJHWQY-YQXATGRUSA-N 318.457 4.343 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3=O 2356589861 VROGQZDZNIEKOW-ZUTBWFKHSA-N 316.441 4.219 30 1 DIEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccccc1Cl 7900422 WCWTUNXYPKAUIP-JXMROGBWSA-N 308.768 4.422 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=O 15121503 FYUKPQHYILWIKD-RNIPGJKVSA-N 306.446 4.308 30 1 DIEF biogenic C=C1C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 196737995 QSQOTWULYOYGRR-UMJMDWPGSA-N 306.490 4.475 30 1 DIEF CCc1nc2ccccc2n1CCCCOc1ccc(C#N)cc1 473248696 PXICCEUEOYMQPE-UHFFFAOYSA-N 319.408 4.330 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2ncc(Cl)n12 587913009 SXZUWWRMWDYHNI-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF C=CCN(CC=C)Cc1cc(=O)oc2ccc3ccccc3c12 72141797 ZEVJZGJVVGVQNY-UHFFFAOYSA-N 305.377 4.120 30 3 DIEF C=C[C@]12CC[C@@](C)(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 28950300 ZHJRJDWXSJEGFJ-YUDLKVPISA-N 316.485 4.227 30 1 DIEF C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CCC[C@H]12 36289390 DVVYOMPMEOUSAP-GDVCNKKZSA-N 316.441 4.363 30 1 DIEF COc1ccc(/C(COc2ccc3ccccc3c2)=N/O)cc1 473129454 GRYKYUAHFYQVFQ-FMQUCBEESA-N 307.349 4.106 30 1 DIEF CC(C)=CCCC(C)=CCC[C@H](C=O)[C@@H]1CC[C@H](C=O)[C@H]1C=O 2356467229 HSCUXCZWEKXESM-YSTOQKLRSA-N 318.457 4.315 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 2356530005 ZEFZXYIOMPBINF-LQJIQPLVSA-N 316.441 4.385 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@H]2C1 2356582143 CCMQQNVLGMWUBD-YLXSBZCFSA-N 304.474 4.083 30 1 DIEF CCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2F)n1 3649490 ZQLBXMCLLMAXLR-UHFFFAOYSA-N 311.744 4.059 30 1 DIEF Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc2c(c1)OCO2 95596006 KSKDLUDYUSBPOK-KEBDBYFISA-N 311.381 4.477 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)OC(C)=C[C@@H]12 238787224 VWCXSVBZLNDNCW-QEWYBTABSA-N 312.409 4.127 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(S)C(=O)CC[C@]43C)[C@H]1CCC2=O 253688747 KIUNBUZCKHWNHF-NXCNREAQSA-N 318.482 4.345 30 1 DIEF Cc1cc(=NN=Cc2cccc(Cl)c2)c2cc(F)ccc2[nH]1 299810954 YITJFYQOUYEQNP-UHFFFAOYSA-N 313.763 4.204 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1Cl 587902819 BBFZIIQNRQAPPN-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF O=C(O)CCCCCCC[C@H]1O[C@@H]1CC=CCCCCCO 2356567147 JGMIHDBBTJHADQ-IAGOWNOFSA-N 312.450 4.068 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@@H]2CCC(C)=CC[C@@H](C(C)(C)O)CC1 2356586706 LCGFWNDZKAVULB-RMJJICAUSA-N 322.489 4.139 30 1 DIEF Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)cn1 34171167 HJAVDDWVYLJQCH-FZSIALSZSA-N 301.560 4.498 30 1 DIEF Cc1ccc2[nH]c(C)c/c(=N\N=C\c3ccccc3Cl)c2c1 45230639 YHJAKZPZWMYCAQ-RGVLZGJSSA-N 309.800 4.373 30 1 DIEF Cc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1 73295764 RGTOVMNBRPZHNO-UHFFFAOYSA-N 305.356 4.091 30 1 DIEF C=C[C@@]1(C(C)(C)C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962563212 FLPIWSSYIMOAGA-DJJJIMSYSA-N 303.446 4.008 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](O[C@H](C)CC)[C@H]12 2356385444 NSFZVJFVCBMEKU-SPUZQDLCSA-N 304.430 4.344 30 1 DIEF CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]12C 2356845053 OAYVNTJIQBDDEZ-GELWCVDJSA-N 314.469 4.435 30 1 DIEF CC1=CC(=O)[C@]2(C)CC[C@@](C)(CCC(=O)C(C)C)C(=O)[C@@H]2CC1 2356852268 QORCSYCSEDDCTG-CWFSZBLJSA-N 318.457 4.293 30 1 DIEF O=C(O)c1ccc(/C=N/Oc2cc(Cl)cc(Cl)c2)cc1 13611090 ALWHCNINYKHFRE-CAOOACKPSA-N 310.136 4.105 30 1 DIEF c1ccc2c(c1)C(=NCCN1CCCC1)c1ccccc1[C@H]1C[C@H]21 27076431 FAZODRLCDPTPLQ-NHCUHLMSSA-N 316.448 4.204 30 1 DIEF CCCCCCC[C@@H](C)CCC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101503802 IIUKADSRGRMDQJ-VHJJFICUSA-N 323.477 4.395 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(O)ncc2c1 587907775 PRNFQCIZYNFXQN-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C#N)c1F 587916334 JFTJRCNZAFPLFG-UHFFFAOYSA-N 320.150 4.413 30 1 DIEF CSc1ccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2c1 587965272 IYLNBAJELSIUTO-MDZDMXLPSA-N 308.406 4.489 30 1 DIEF CCCn1c(/C=C/C(=O)/C=C/c2ccccn2)nc2ccccc21 1857646398 OLWXCLMVGRHTIE-AQASXUMVSA-N 317.392 4.137 30 1 DIEF FC(F)(F)c1ccc(NC(=S)N/N=C/c2ccccc2)cc1 1911575122 RYWUAOPOOCYYQW-VXLYETTFSA-N 323.343 4.026 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@@](O)(C(C)C)[C@H]2CC1=O 2356383503 OSJWMAZWNQTCBI-LJDSDSDDSA-N 320.473 4.037 30 1 DIEF COc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 61882 GZJFOGSEFBCMPO-GOSISDBHSA-N 323.392 4.237 30 1 DIEF C=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 238750847 HTMTYKDTAFIWHG-OMWUSAIZSA-N 302.414 4.146 30 1 DIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1 238759529 UELNUDPWYBGVFQ-WOTMYXIFSA-N 302.458 4.293 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC=C3[C@H]2CC[C@@H](O)C3(C)C)C1 2356427622 HTASYHXPILTPQF-DWIQROTPSA-N 304.474 4.083 30 1 DIEF CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 28876713 OUNYLVJXDDREJY-CEGNMAFCSA-N 314.469 4.435 30 1 DIEF CCCCCCCCCCCC(=O)OCC[n+]1ccccc1 43888469 FQVWLTWOEKPDMD-UHFFFAOYSA-N 306.470 4.438 30 1 DIEF CC1(C)C=Cc2cc(/C=C\C(=O)c3ccc(O)cc3O)ccc2O1 95485893 TUHJQMZJOMZXJO-CLTKARDFSA-N 322.360 4.178 30 1 DIEF biogenic,in-vitro CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1[C@@H]1CO1 238770193 BOOGBDQYTURVDV-SUQNTFLGSA-N 302.458 4.389 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(CO)[C@@H]3CC[C@@]12C 255272612 VBJNSFFFEBGPIC-QZBQPBHFSA-N 318.501 4.165 30 1 DIEF C#Cc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587478122 BESHRMZAPMRQGZ-NRFANRHFSA-N 320.388 4.207 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@H]1C(=O)O[C@@]2(C=CC=C(C)C)CO 2356499055 QHLVCUPONDILKZ-HBFSDRIKSA-N 316.441 4.106 30 1 DIEF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N 13835869 FWTRUJOYDODEHD-XPGWFJOJSA-N 312.457 4.000 30 1 DIEF C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](O)C[C@H]12 33831764 YBIQUOCNAHKKPT-CISPMOHPSA-N 306.490 4.473 30 1 DIEF C=CCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 40938376 HKCVQKQNBZLFNI-MAUKXSAKSA-N 311.466 4.140 30 1 DIEF CCCCCCCCOc1ccc2c(c1)-c1nncn1CCO2 53294346 HCVVZYKNMRCMMK-UHFFFAOYSA-N 315.417 4.077 30 1 DIEF C=C(C)[C@@H]1CC[C@@]23C[C@@H](CC[C@@H]2[C@]1(C)CCC(=O)O)C(=C)C3=O 95099048 YXUUMMCRJVEJDN-KMJHBWPFSA-N 316.441 4.385 30 1 DIEF biogenic,in-vitro CCCCCCCCC[C@@H](O)[C@@H](O)CCCCCCC(=O)O 102183457 JIUABTQMUFTVLS-SJORKVTESA-N 316.482 4.274 30 1 DIEF Fc1c(Cl)cc2[nH]c(C=NOCc3ccccc3)nc2c1F 587189389 ASQDRTYDVYGWPO-UHFFFAOYSA-N 321.714 4.045 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(N(C)C)cc1C 587900825 QTYMQCVGEWIFCL-UHFFFAOYSA-N 313.828 4.431 30 1 DIEF C#CC=CCCCCC=CC#CC#CCCCC=CC#CCO 2356663180 XCLAUSBLXUZFRL-UHFFFAOYSA-N 304.433 4.021 30 1 DIEF C[C@H]1CCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 169343924 PDYXKDJORCGTSQ-DLPJZNJTSA-N 316.386 4.306 30 1 DIEF C#Cc1ccc(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502970 JLEVYYRAIKDFPS-FQEVSTJZSA-N 320.363 4.392 30 1 DIEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356319100 BRQAXEKVGOTNJM-XHYRXIGBSA-N 300.442 4.045 30 1 DIEF C=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@]2(C)CCC[C@](C)(CO)[C@H]2CC1 2356337434 YYIGLYHVYDZXAF-KMJHBWPFSA-N 300.442 4.047 30 1 DIEF CC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12 5962492 XIHVWXFBGJURKU-RACLHMPKSA-N 302.458 4.291 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(Cl)c1 587903652 LYKAONHUXVOVKJ-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O)c(Cl)c1 587904009 ZCDBRLOPDHGMTB-UHFFFAOYSA-N 307.176 4.416 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(C=O)c[nH]c12 587911729 OTIQQUPADNIMPT-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(F)c(Cl)c1 587915939 XDZQNXGUFKYLBX-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]13C[C@@](C)(CC[C@@H]12)[C@H]1O[C@@H]13 2356733028 OQIQMSZDEJJUGB-OWTVKJSBSA-N 304.474 4.157 30 1 DIEF C=C[C@@](C)(O)CC=C[C@](C)(O)CCC=C(C)CCC=C(C)CO 2356818656 DUZIISMRFRISNA-WOJBJXKFSA-N 322.489 4.066 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2C[C@@H]1O 5921011 UAXNLFQWKCSHGV-ICHMTLFLSA-N 318.457 4.177 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]43C)[C@@H]1CCCC2=O 26294858 DVVYOMPMEOUSAP-IDIVMQQTSA-N 316.441 4.363 30 1 DIEF COc1ccc(Cl)cc1C#Cc1occc1Br 587912297 KXRNDHLXSYYKQY-UHFFFAOYSA-N 311.562 4.104 30 1 DIEF C=C[C@]1(C)CCC(=O)[C@]2(C)CCCC(C)(C)[C@@H]2C=CC(=O)O1 2356440307 WJZRVHVTAIZASV-GDIGMMSISA-N 304.430 4.226 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]23C)C1 2356463876 PTLKPRQMWFHWQX-OXAWTZHMSA-N 304.474 4.083 30 1 DIEF CC(=C1C(=O)C[C@H]2[C@@H]1C2(C)C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 2356732121 YMYZFEUFVGKZEM-BAGFXWCHSA-N 301.474 4.406 30 1 DIEF O=C1C=C(c2cc(Cl)ccc2Cl)c2ccccc2C1=O 13443871 NUJLAOQTTZHVFF-UHFFFAOYSA-N 303.144 4.191 30 1 DIEF CCCCCCCOc1ccc(CC[C@](N)(CO)C(C)C)cc1 42765255 RLAJSQBDNGNMAD-FQEVSTJZSA-N 321.505 4.314 30 1 DIEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1O 72112444 SLUDROBUTDEEIP-VPMLREQHSA-N 316.441 4.392 30 1 DIEF CCCCCCCCCCC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101678152 CELZEZYUAVUZRU-DQHOPXMZSA-N 309.450 4.149 30 1 DIEF Cc1cccc(C)c1NC(=O)/N=C1\C[C@H](c2ccccc2)CN1C 169315603 DWNRIERYLRXVCK-SPGGGKMGSA-N 321.424 4.353 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 238775911 BPVLHHCARIEPNP-GNVJSZRZSA-N 306.490 4.473 30 1 DIEF N#Cc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 587189901 GAPGBIBMQVLEGV-UHFFFAOYSA-N 318.163 4.320 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2n[nH]cc2c1 587907401 LLTFLIDRWXEQNB-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(O)nccc2c1 587908204 WDXKTGSJTWHKHP-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF C=CC(=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C)CO 2356587774 WQMFCKGZGOSYJD-UMGGQSCQSA-N 318.457 4.345 30 1 DIEF CCCCC[C@H](O)/C=C/C(=O)CCCCCCCCC(=O)O 13538856 CZGIUGHMJZYXNX-IYOXOMEYSA-N 312.450 4.258 30 1 DIEF endogenous,in-man COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 28952903 SRISCUOQTDYYHZ-PKOBYXMFSA-N 315.376 4.083 30 1 DIEF CCCc1cc(-c2ccc(F)c(C(F)(F)F)c2)nc(C#N)n1 58520264 NBGOOZKZGUKSAS-UHFFFAOYSA-N 309.266 4.126 30 1 DIEF O=C1c2ccccc2-c2c(CC#CC3CC3)cnc3cccc1c23 587206075 AHAFPOKIFYKGEC-UHFFFAOYSA-N 309.368 4.402 30 1 DIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1COC(=O)C1 2356463126 PNIXSRYDZHWMFH-TVKQPGBESA-N 318.457 4.019 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@@]3(C)CC1 2356490578 OGWUAOXLICPHRC-SBUWESJJSA-N 318.457 4.116 30 1 DIEF CC1=CCC[C@@H]2[C@@H]1CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=C(O)C1=O 2356799948 PMQYREWIDMVIQT-RKURPORMSA-N 314.425 4.305 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1 32296705 GBYXSNJOBJLJGM-IEYYFSCXSA-N 302.458 4.291 30 1 DIEF biogenic,in-vitro C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]21C 40867324 CYVDNLSWCPUNBX-WVIPGNSGSA-N 304.474 4.249 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(O)O)CCC[C@]23C)C1 59066382 UKPKCEDWXTYXKB-KRFUXDQASA-N 304.474 4.432 30 1 DIEF in-vitro C/C1=C\[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@@]4(C)CC/C(C)=C/CC1 103108466 BDDQFBXIEWOYGH-MFPRITCUSA-N 318.457 4.116 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(O)nc2ccccc12 587898458 KMXVFIIXRGXZDE-UHFFFAOYSA-N 323.779 4.197 30 1 DIEF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587952343 PCEXQKWINJHWHY-PNPHSEOMSA-N 322.412 4.353 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2 26396808 OXHIQOFZFIQRIE-KRONZQNDSA-N 303.446 4.140 30 1 DIEF N#Cc1cccc(Nc2ncc(C(=O)c3ccccc3F)s2)c1 28136221 RYTJJOHRBJAEGM-UHFFFAOYSA-N 323.352 4.128 30 1 DIEF CN1[C@H]2CC[C@@H]1/C(=C\c1ccccc1)C(=O)/C2=C/c1ccccc1 40915348 UYTWVEVNIDBOOP-OCFWWASYSA-N 315.416 4.199 30 1 DIEF C=C[C@](C)(O)C[C@H](O)C=C(C)C[C@@H](O)C=C(C)CCC=C(C)C 2356382165 ORFNMFQBYRQSRP-ZCNNSNEGSA-N 322.489 4.064 30 1 DIEF C=C(CCC=C(C)CCC=C(C)CC(=O)C=C(C)C)[C@H](O)CO 2356418055 WALNBYJTLJXJLX-HXUWFJFHSA-N 320.473 4.274 30 1 DIEF C=C1[C@@H](CC=C2COC(=O)C2)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356463128 PNIXSRYDZHWMFH-WOCWXWTJSA-N 318.457 4.019 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=C[C@@H](O)OC1=O 2356517632 PMONONMIPQPEHV-PFRQMTDMSA-N 316.441 4.143 30 1 DIEF C=C[C@](C)(O)C[C@@H](O)C=C(C)CCC=C(C)C[C@H](O)C=C(C)C 2356604529 YLZJACPBIZCWRA-AABGKKOBSA-N 322.489 4.064 30 1 DIEF C=C(C)C1=CC=C(C)CCC(=O)[C@H](C)CC[C@@H](O)[C@@](C)(O)CC1 2356782692 KBGILZAVPNGPNK-AHRSYUTCSA-N 320.473 4.107 30 1 DIEF C=C[C@]1(C)CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2=O)C[C@H]1C(=C)C 14487312 ITQMHGITORVJJF-JWWIWJDOSA-N 318.457 4.184 30 1 DIEF biogenic CCCCCCCCCCCCCNCCCP(=O)(O)O 36178327 LPFGMPGBYMGNTK-UHFFFAOYSA-N 321.442 4.455 30 1 DIEF O=C1C(=O)c2ccc(O)cc2C(O)=C1CCCC1CCCCC1 101330203 PNOXJQAJLXKHAM-UHFFFAOYSA-N 314.381 4.177 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C1=CC(=O)OC1 238763853 YIFIMTKQFWTJEA-PFRQMTDMSA-N 318.457 4.019 30 1 DIEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccc1 2356730955 RPNCYRQMRFCONM-UFYCRDLUSA-N 324.468 4.461 30 1 DIEF CCN(CC)CC#CCC1(c2ccccc2)SCCCS1 13821795 XDPBZXXXJSLPGG-UHFFFAOYSA-N 319.539 4.445 30 1 DIEF C=C(C)[C@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/C)[C@H]2C 14450329 ISTBXSFGFOYLTM-WLJAOLBWSA-N 316.441 4.392 30 1 DIEF biogenic,in-vitro O/N=C(\COc1ccc2ccccc2c1)c1ccc(F)c(F)c1 473130944 NCPIGXZSHYKSIW-DYTRJAOYSA-N 313.303 4.375 30 1 DIEF Cc1csc(/C=C/C=C/C(=O)/C=C/c2nc(C)cs2)n1 653794449 UNMHKLDQHBCNKB-NKYSMPERSA-N 302.424 4.068 30 1 DIEF c1ccc2c(c1)C(=NCCN1CCCC1)c1ccccc1[C@@H]1C[C@H]21 27076425 FAZODRLCDPTPLQ-OYRHEFFESA-N 316.448 4.204 30 1 DIEF CCCCCCCCCCCC[C@@H](OC(C)=O)S(C)(=O)=O 169322320 HREMCYDTXMGAAY-INIZCTEOSA-N 320.495 4.231 30 1 DIEF CCc1nc2ccc(C#N)cc2n1CCCCOc1ccccc1 473247920 JNWHZOZJYYTKSD-UHFFFAOYSA-N 319.408 4.330 30 1 DIEF Cc1nn(C)cc1/C=C\C(=O)c1coc2ccc(Cl)cc12 587276463 QGLPZUNBDHHHJS-HYXAFXHYSA-N 300.745 4.024 30 1 DIEF CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1O 587903356 CWVGVNYJAZHPAL-UHFFFAOYSA-N 314.768 4.047 30 1 DIEF C[C@H]1C(CCO)=C(O)C(=O)[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 653698620 MXIWMXYLONBZLI-GSGIUTRGSA-N 320.473 4.259 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1=O 2356383506 OSJWMAZWNQTCBI-WPVAHCMFSA-N 320.473 4.037 30 1 DIEF CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356549216 VKCBWKQXIOUPPP-YCPMJZAASA-N 314.469 4.435 30 1 DIEF C=C1CC[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 29251356 XEZKLCMKMVVJHI-BAGYTPMASA-N 323.480 4.417 30 1 DIEF COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2O)c1 73220074 VLWVNUOUJXQVQQ-FMIVXFBMSA-N 304.345 4.450 30 1 DIEF C=C[C@@](C)(O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 85876433 IHXWVVUXBITQBH-FSJIYTDTSA-N 318.457 4.343 30 1 DIEF C=C1[C@@H]2C[C@H](C(=C)C)OCO[C@@H]1C=C(Br)C2(C)C 238772939 BQERDPIYHVBRCF-YNEHKIRRSA-N 313.235 4.185 30 1 DIEF CCc1cc(C(=O)O)ccc1C#Cc1cc(Cl)ccc1OC 587901181 VGPJEAQMFUHZEO-UHFFFAOYSA-N 314.768 4.009 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)c(C=O)c1 587915940 XFRGOTCYMIGJLY-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF C=C1[C@@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 38243329 NTDYMFJJFRUEDG-BHELWWMYSA-N 318.457 4.019 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@]1(C=COC1)O2 238783999 JPRSLSQJXKYAEE-IJXRJRJASA-N 316.441 4.180 30 1 DIEF COc1ccc(/C=C/C(=O)/C(C)=C/c2ccc(N(C)C)cc2)cc1 103235338 JEQCAINDXMXIOX-MPKFQDELSA-N 321.420 4.447 30 1 DIEF CCCCCCCC[C@H]1CCCc2[nH]c(CO)c(OC)c(=O)c21 140107528 DDWNKXWEQSXNNX-AWEZNQCLSA-N 321.461 4.046 30 1 DIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1C#N)CC2=O 587469956 QZCXJEIDGDNVEC-FQEVSTJZSA-N 321.376 4.097 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CCC(C)=CCO 2356599395 WXDDNICHNBAQJL-JRBPQWBISA-N 306.490 4.475 30 1 DIEF C=C1CC/C=C(\C)CC[C@H]2[C@H]1C(=O)O[C@@]2(/C=C/C=C(C)C)CO 14513529 QHLVCUPONDILKZ-BUNZAXTFSA-N 316.441 4.106 30 1 DIEF C=C1CCC[C@]2(C)CC[C@H](/C(=C/C=C/C(C)(C)O)CO)C[C@@H]12 14679129 CKUKHGMNIYJQQE-HTWJGUHBSA-N 304.474 4.395 30 1 DIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(F)c2)c1 33978522 OWXJIUHEKSEGCJ-LJQANCHMSA-N 324.399 4.262 30 1 DIEF CC(=O)C1=C(O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 96900953 AGITYMJGRHGURI-WMZJFQQLSA-N 315.177 4.009 30 1 DIEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)c(Cl)c1 103199054 LOFFPHAVIUZOTM-KOLCDFICSA-N 313.228 4.356 30 1 DIEF O=C1CCCCC(=O)C1=CSc1ccccc1C(F)(F)F 1857563767 NRUBERAPNFQQAU-UHFFFAOYSA-N 314.328 4.394 30 1 DIEF N#Cc1ccc(/N=N/c2cccc(O)c(=O)c2)cc1C(F)(F)F 1857760106 RDUDSVXOTTVYOZ-QZQOTICOSA-N 319.242 4.058 30 1 DIEF CCCCCCCCC=C[C@H](O)[C@H](O)CCCCCC(=O)O 2356314574 WBZXABQRBWTVNN-DLBZAZTESA-N 314.466 4.050 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@H]([C@H]5CO[C@@](O)(C5)C4(C)C)[C@H]2CC[C@H]1C3 2356409310 FNNFFTBCXUXNMO-GFSDCARUSA-N 302.458 4.140 30 1 DIEF C=C[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356500194 OXROZAFQARKPRC-LORORREJSA-N 314.469 4.291 30 1 DIEF C=C(C)C=CC=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@@]3(C)CC[C@H]12 2356532058 FGAJKFKCAIFNLR-XGXHKTLJSA-N 302.458 4.410 30 1 DIEF C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C 2356570595 PBWQDXFSQWUXPJ-LDCOBCJASA-N 314.469 4.388 30 1 DIEF CC1=C[C@H](O)[C@H](C(C)(C)O)CC[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356791305 GOAFLRUBBSJMJG-DOADOZAASA-N 322.489 4.139 30 1 DIEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]12C 32296542 CYVDNLSWCPUNBX-DRAJZTDBSA-N 304.474 4.249 30 1 DIEF CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)O[C@@H](C)c1ccccc1 84652985 YTILSVHDQUGJQX-DAQNXCCSSA-N 312.409 4.409 30 1 DIEF Clc1cnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586901884 QEHJCRWLNLGVPS-UHFFFAOYSA-N 319.751 4.271 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2cn[nH]c12 587911911 XGYFAHROGSSXTI-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF Cc1cc(=NN=CC=Cc2ccccc2)c2cc(F)ccc2[nH]1 1857621834 SCOQAYJTCARAOR-UHFFFAOYSA-N 305.356 4.215 30 1 DIEF CC[C@@H]1C[C@@H]1[C@@H]1OC(=O)CCCC=CCC=C[C@@H]2[C@@H]1C[C@@H]1O[C@@H]12 2356407431 YJRNYEWLGNTSHT-WWXORVBASA-N 316.441 4.034 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC1=CC(=O)OC1 2356472669 FFMBCNCKQXNLJE-CVAIRZPRSA-N 314.425 4.004 30 1 DIEF C=CC(C)=CC[C@H]1[C@]2(CO2)[C@H](O)C[C@H]2C(C)(C)CCC[C@]21C 2356806707 VWQNLIAHGOKMCP-FPPGBKCQSA-N 304.474 4.491 30 1 DIEF CC1=C/C(=N/N=C(/S)NCCc2ccccc2)CC(C)(C)C1 13683766 WOZBNOZJIKZKLX-SILNSSARSA-N 315.486 4.227 30 1 DIEF C=CCCCCCC[C@@H](c1ccccc1)S(=O)(=O)N(C)C 230514678 NVZATYPJPWGUJU-KRWDZBQOSA-N 309.475 4.146 30 3 DIEF C=C[C@]12CC[C@](C)(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 28950298 ZHJRJDWXSJEGFJ-BPSSIEEOSA-N 316.485 4.227 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)CCC(=O)/C(C)=C/C[C@@H]12 195386841 MWYQRKSBBTVTOQ-FMFZYAEPSA-N 314.425 4.456 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 238787704 MJHWZTRFACWHTA-BKDHXSRXSA-N 306.490 4.476 30 1 DIEF N#Cc1ccccc1SCc1nc2cc(F)cc(F)c2[nH]1 586965431 WMJMNLUZUOXRCE-UHFFFAOYSA-N 301.321 4.005 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H](C)CC)CC2=O 587467622 FVKMKTYAIFPFFO-SGTLLEGYSA-N 301.386 4.008 30 1 DIEF C=CCC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813564 PCCFOXBJGVJNMP-MEBBXXQBSA-N 312.226 4.304 30 1 DIEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccccc1CC#N 963244924 YDWJJLCSPFLMQW-HRAATJIYSA-N 304.437 4.499 30 1 DIEF C[C@H]1N=C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13 2356512703 BQDQUFADQUPXAM-FSHQYNQFSA-N 309.453 4.364 30 1 DIEF C=C1[C@H]2CC(=O)C(=CC)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C(C)=CC 2356521876 PGPPNCWYWQGYAU-RWQQGDIJSA-N 316.441 4.248 30 1 DIEF C=CCCSC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2 28110684 QKGNLXOBZKUVAA-RNSJJSRQSA-N 324.486 4.291 30 1 DIEF C(=N\N=c1\cc(-c2ccccc2)[nH]c2ccccc12)\c1cccnc1 48307244 HHMHPCXWFAKWNQ-HAHDFKILSA-N 324.387 4.165 30 1 DIEF C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(/CO)CCO 169358834 NBPWWJMJHHMTHU-HIUIMOKTSA-N 306.490 4.476 30 1 DIEF Clc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cn1 586902008 RZKNGRYLPYDUHK-UHFFFAOYSA-N 319.751 4.271 30 1 DIEF CCCCCC#C[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587491322 WKHUGERZRJSCPC-AWEZNQCLSA-N 300.398 4.262 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1Cl 587900665 SMPGLQAEIDRDAW-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)nccn2c1 587909967 FOQFGMOERMHFGO-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C#N)c(Cl)c1 587915821 WNUIZSUWAVMZFQ-UHFFFAOYSA-N 320.150 4.413 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(C)=O)c(F)c1 587916115 CPJFGWISPUXGMN-UHFFFAOYSA-N 316.759 4.019 30 1 DIEF C[C@@]1(c2ccc(C#N)cc2)NCCc2c(Cl)cc(Cl)cc21 963121562 NNQOSGCPIOWFFC-KRWDZBQOSA-N 317.219 4.274 30 1 DIEF C=CCCCCCCCCc1nc(-c2ccc(O)c(O)c2)n[nH]1 1857747576 CEBLXSWDPWJKKB-UHFFFAOYSA-N 315.417 4.342 30 1 DIEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C2)[C@@H]1O 2356335530 BWKQBZGRQFHANB-QWFGBESBSA-N 304.474 4.061 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(CO)CC[C@@H](O)[C@]23C)C1 2356584134 UHNMVCWNKMIXPZ-UXXOSCIKSA-N 304.474 4.085 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 14486100 GVGJRXSJJHLPGZ-BHNPYSKESA-N 318.457 4.011 30 1 DIEF endogenous,in-man CC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CC[C@@H]1O 40379874 VLGLLRBCSNVMTP-FWARVABASA-N 321.420 4.194 30 1 DIEF CCCSc1c(F)c(N)c(C#N)c(SCCC)c1C#N 96909235 ISCFDGYAOZYNQN-UHFFFAOYSA-N 309.435 4.155 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(COC5=O)[C@@H]2CC[C@@H]1C3 137006301 WKWLFWIGUZQCQG-NGIBWZRKSA-N 300.442 4.492 30 1 DIEF COc1ccc(N/C=C\C(=O)c2ccc3c(c2)CCCC3)cc1 299838949 PBGNJNBRPRNZOG-SEYXRHQNSA-N 307.393 4.383 30 1 DIEF N#Cc1ccc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1F 587142766 CCLZOYUBGBWMKR-UHFFFAOYSA-N 307.662 4.172 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2nc[nH]c12 587911261 BLLFJVCTEDAUQB-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@]2(C)CCC[C@](C)(CO)[C@@H]2CC1 2356337436 YYIGLYHVYDZXAF-OPOMMLRYSA-N 300.442 4.047 30 1 DIEF CCCCCCCOc1ccc(CC[C@](N)(CO)CCC)cc1 42765245 DLKBNXBHDBBGAQ-FQEVSTJZSA-N 321.505 4.458 30 1 DIEF C/C1=C/[C@H]2OC[C@@]3(C)O[C@@]23CC/C(C)=C/CC[C@]2(C)O[C@H]2CC1 169292159 SINIBGHULULTLM-UJKHZWAJSA-N 318.457 4.317 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@]2(CO)CCC[C@@]3(C)C(=O)O)C1 238746267 UZUWDMZUVSNZIJ-ZRSLWSEBSA-N 318.457 4.179 30 1 DIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)CO)C1 238788711 WRGZWTZNRDSMIN-XVAUXIKLSA-N 304.474 4.085 30 1 DIEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cccc(F)c12 587635505 MMARQGWQLKWQOZ-UHFFFAOYSA-N 308.312 4.022 30 1 DIEF CCn1ncc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587909367 UOSDJUWPJSHDFK-UHFFFAOYSA-N 310.784 4.118 30 1 DIEF CC1=CC(=O)[C@]2(C)CC[C@](C)(CCC(=O)C(C)C)C(=O)[C@H]2CC1 2356852270 QORCSYCSEDDCTG-UIAACRFSSA-N 318.457 4.293 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(-c2ccccc2)n[nH]c1C 587903766 PANDJRHUZYTDLV-UHFFFAOYSA-N 322.795 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)c[nH]c2c1 587907486 NWHLPBBLZUUZST-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF COc1c(O)cc2c3c(ccc(-c4ccccc4)c13)C=CC2=O 15112726 FRNMROBOHVJVGF-UHFFFAOYSA-N 302.329 4.431 30 1 DIEF biogenic C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 33832133 TWQIAJPCUCIDQX-YANNOABASA-N 316.441 4.385 30 1 DIEF endogenous,in-man CCc1c(C)sc2ncnc(N/N=C\c3cccs3)c12 40405527 LKKXACSVISYPQT-IDUWFGFVSA-N 302.428 4.070 30 1 DIEF O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccccc1O 40955066 RXOJRLOCWFQLHJ-JXMROGBWSA-N 308.255 4.187 30 1 DIEF Cc1cccc(/C=N/Nc2cc(C)nc3cc(Cl)ccc23)n1 49803035 BHEXFLFNBLQUSL-VXLYETTFSA-N 310.788 4.346 30 1 DIEF Cc1ccc2[nH]c(C)c/c(=N/N=C\c3cccc(Cl)c3)c2c1 64245749 SFENWPWSNUVHRV-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF CCCCCC/C(=N/S(=O)(=O)c1ccccc1)N(CC)CC 103177151 SOFGSRQZMZHTGX-ZCXUNETKSA-N 324.490 4.086 30 1 DIEF O=C(C/C=N/c1ccc2c(c1)OCO2)c1ccc(Cl)s1 169693827 SZBOJDQEVFINOG-OMCISZLKSA-N 307.758 4.106 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@]5(C)CCC[C@@]4(COC5=O)[C@@H]2CC[C@@H]1C3 238784814 WKWLFWIGUZQCQG-NUBKVZTMSA-N 300.442 4.492 30 1 DIEF CC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12 253634976 XCVPQQKZRNPVKM-XNJBVXAQSA-N 312.453 4.500 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c([C@H](C)N=O)c1 587901973 CIHGLWAWWIAVPJ-NSHDSACASA-N 315.756 4.281 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@H]1OC(=O)C=C1C 2356438587 KYUNUNFBPZMSAD-VMNRDUPSSA-N 318.457 4.018 30 1 DIEF CCc1cc(C=O)c([C@]2(C)CCCC(C)(C)[C@@H]2C=O)cc1O 2356491635 NVNFXDJNNBHVGI-HKUYNNGSSA-N 302.414 4.050 30 1 DIEF C=C1CCC2=C(C)CO[C@@H]2C=C(C)CC[C@@H]2O[C@@]2(C)CC[C@H]1O 2356803039 WQVISZIUCNALBN-ZRNYENFQSA-N 318.457 4.077 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 14505815 TWQIAJPCUCIDQX-TVFZMDHNSA-N 316.441 4.385 30 1 DIEF endogenous,in-man CCCCCCCCCCCCn1cc(CC(=O)OCC)nn1 84668552 LWPRAKFJCGMQEK-UHFFFAOYSA-N 323.481 4.305 30 1 DIEF CCC/C=N/CCCNc1ncc(C)c2c1c1cnccc1n2C 100799228 PLJHDWNLUXMVFW-DNTJNYDQSA-N 323.444 4.103 30 1 DIEF Cc1nc(C#Cc2ccc(-c3ccc(F)c(C)c3)nc2)cs1 137238494 IPHBDSABYDEJQA-UHFFFAOYSA-N 308.381 4.361 30 1 DIEF CCC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O 253640940 MQEOPQGJVXPPLY-ZRNYENFQSA-N 300.442 4.334 30 1 DIEF CC(=O)C1=CC[C@H]2C3=CC[C@H]4C=CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 255259643 POOPYLCCJAVEPI-AMXFCOLJSA-N 312.453 4.211 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(F)c(F)c(F)c2[nH]1 587067000 KMTWLAKMPRDWIT-UHFFFAOYSA-N 320.701 4.342 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c2ccc(C)nc12 587911707 NTTDIZIPCARDFQ-UHFFFAOYSA-N 322.795 4.187 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OCCF)c1 587914509 BTXQXHZTTLLJDG-UHFFFAOYSA-N 304.748 4.097 30 1 DIEF CCCCC[C@@H]1O[C@@H]1C=C[C@@H](O)CCCCCCCC(=O)O 2356314581 WCCLYKMJXGYGEN-YESZJQIVSA-N 312.450 4.067 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@]2(O)C(=O)C[C@H]1C3 2356341227 JMVMXZRSLBAMEV-VNEALKQTSA-N 302.458 4.269 30 1 DIEF C=C[C@]1(C)CC[C@]2(CO)C3=CC[C@H](O)C(C)(C)[C@H]3CC[C@@H]2C1 2356567520 XHDDXJBGGUJQQL-IBMXSDLOSA-N 304.474 4.085 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)C)C(=O)OC[C@H]12 2356659959 ZSANGTDQAZWEAX-PHXBYCTMSA-N 316.441 4.202 30 1 DIEF C/C(=N/N=C(/S)NCc1ccccc1)c1ccc(Cl)cc1 5455389 KAPNTNCOCCNYHW-UNOMPAQXSA-N 317.845 4.140 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H]3C=O 15256198 ZCTUNYRXJKLWPY-IDRWLXGUSA-N 316.441 4.075 30 1 DIEF endogenous,in-man Clc1cncc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900586 BHGLIVJVOWPNQV-UHFFFAOYSA-N 319.751 4.271 30 1 DIEF Cc1cc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2cc1[N+](=O)[O-] 587187955 MSGLSWHFIDWPST-LLVKDONJSA-N 306.325 4.074 30 1 DIEF C=CCc1cccc2nc(-c3ccc(OC)c(C)c3OC)[nH]c12 587786159 DCYWLWLOEAIJDV-UHFFFAOYSA-N 308.381 4.284 30 1 DIEF CC1=CC(=O)C[C@H](C)C[C@@H]2OC(=O)C(C)=C3CC[C@](C)(CC1)[C@H]32 2356306973 LVOOBOPNPZHQFG-NTCOEUGSSA-N 316.441 4.370 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@]2(C)CC1 2356361049 UACJVPPLJDCWIA-OKAKVDCISA-N 318.501 4.475 30 1 DIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 13401172 VAQFTHFEFSWPGQ-XLSIIYIISA-N 306.490 4.475 30 1 DIEF in-man CCCCCCCCCC[C@@H](O)[C@@H](O)CCCCCC(=O)O 102183447 AZZCJRLYIUPWQJ-SJORKVTESA-N 316.482 4.274 30 1 DIEF N#Cc1cccc2nc(-c3ncsc3-c3ccccc3)[nH]c12 587028007 LZBJEOJDORVWRF-UHFFFAOYSA-N 302.362 4.225 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(F)c(F)c(F)c1 587914983 GXJQEQDGEJUBIW-UHFFFAOYSA-N 310.702 4.360 30 1 DIEF CC1=CC(=O)C[C@](C)(O)C=C[C@H](C(C)C)CC[C@@]2(C)O[C@H]2CC1 2356388034 OHQNWKGVTLXYOM-IJXRJRJASA-N 320.473 4.203 30 1 DIEF N#C[C@H]1Cc2cc3c(-c4ccccc4F)noc3c(Cl)c2O1 25979386 HBHJBVMBMAISQA-SECBINFHSA-N 314.703 4.114 30 1 DIEF N#Cc1ccc(C2=NO[C@@H]3CCCCC[C@H]23)cc1C(F)(F)F 95573749 HIARVNWKXCAYTM-GXTWGEPZSA-N 308.303 4.260 30 1 DIEF C#CC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253635832 GFGIGWKDEBZVMT-IUIPFVAFSA-N 324.464 4.337 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC[C@H](O)[C@@]23C)[C@@H]1O 2356371470 KGHNKVOPWMYQAL-CKSMNCTJSA-N 306.490 4.163 30 1 DIEF CCN(CC)c1ccc(/N=C2/C=CC(=O)c3ncccc32)c(C)c1 17195507 GCFYQFJLUQNCIB-PYCFMQQDSA-N 319.408 4.110 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2cccc(F)c2)C(C)(C)CC[C@H]1O 40864896 DNEXRHUCBQDMJT-WHFNZEEOSA-N 314.400 4.462 30 1 DIEF Cc1ccc(C)c(OCc2ccccc2C(=NO)c2ccon2)c1 472820245 LNARPILQIOMICA-UHFFFAOYSA-N 322.364 4.097 30 1 DIEF N#Cc1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1 587073908 NKTRSAPQJMLONC-UHFFFAOYSA-N 307.784 4.362 30 1 DIEF N#Cc1ccc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2c1 587251049 XISIWVDONAVILJ-UHFFFAOYSA-N 310.360 4.351 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)[C@H](C)C2 587907326 KJVVVGDGOXLGCS-GFCCVEGCSA-N 310.780 4.123 30 1 DIEF CC[C@@H]1C[C@@H]1[C@@H]1OC(=O)CCCC=CCC=C[C@@H]2[C@@H]1C[C@H]1O[C@H]12 2356407428 YJRNYEWLGNTSHT-DGNOAVAJSA-N 316.441 4.034 30 1 DIEF CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)(N)CO)C2 49793917 FDWNCOPDJMZWAI-LEWJYISDSA-N 317.517 4.404 30 1 DIEF O=C1/C(=C/c2cccc(F)c2)CCC/C1=C\c1ccc(O)c(O)c1 299834666 SBZDUGQUXPQXPM-KAVGSWPWSA-N 324.351 4.457 30 1 DIEF C=CCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813527 OKOBKXIXTRGULW-BONVTDFDSA-N 312.226 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CCC=O 587917027 XIZHRRVMJVBPLH-UHFFFAOYSA-N 316.759 4.019 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@]2(O)C(=O)C[C@@H]1C3 685935691 JMVMXZRSLBAMEV-MNRMEVMPSA-N 302.458 4.269 30 1 DIEF biogenic,in-vitro C=C1[C@H]2CC(=O)C(=CC)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C(C)=CC 2356521875 PGPPNCWYWQGYAU-PSBWJHGTSA-N 316.441 4.248 30 1 DIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@H](C)CC[C@]12O 2356685970 NEQJTNSFHXSDMD-HLXURNFRSA-N 302.458 4.291 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OC[C@@](C)(O)C2=CC1 2356845867 OIHWQKSTROIYNU-WTGUMLROSA-N 318.457 4.077 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@](C)(O)[C@@H]2O1 59779180 JRIWYQNERQUJOM-ZSQWWYBESA-N 304.474 4.490 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)C1=CC(=O)[C@]3(C)CC[C@]12C3 101718697 FCZMHPLGDMXREM-LEEVSCAKSA-N 302.458 4.269 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@](C)(C(=O)O)[C@@]3(O)CC[C@@H]2C1 238765378 MXGSLCNVYMDELJ-WFDVMHAPSA-N 320.473 4.401 30 1 DIEF C=CC(=C)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 238773103 UEWVIJOFBJOAGV-IVDHNXQLSA-N 306.490 4.475 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(O)c2cccnc2c1 587907180 FUZNAEHJANVNAE-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF CCCCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=N\NC(=N)N 44138207 VEQYMPVDCLQXBL-JIWRRCKVSA-N 318.509 4.402 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC1 238743205 QOWLIQGNZBOQNG-ABWNYZJXSA-N 302.458 4.291 30 1 DIEF Cc1cc(=NN=C/C=C/c2ccccc2)c2ccc(F)cc2[nH]1 299807440 HAAUTLHLTHBEAI-IPNUMLGRSA-N 305.356 4.215 30 1 DIEF Cc1oc(-c2ccsc2)nc1Cc1nc2ccc(C#N)cc2[nH]1 587027053 NLBMEFJBXBQRNO-UHFFFAOYSA-N 320.377 4.050 30 1 DIEF N#Cc1ccc([C@@](O)(C2CCC2)C(F)(F)F)c(Cl)c1Cl 653887800 GENUSWNRMPYPDK-LBPRGKRZSA-N 324.129 4.415 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2[C@H](O)CC(C)=CCC[C@]2(C)O[C@@H]2CC1 2356331371 ZLZPIHHAJYNCAU-RMJJICAUSA-N 318.457 4.077 30 1 DIEF C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)O 2356490627 PKUIPULYNWMNLR-AZUAARDMSA-N 324.505 4.288 30 1 DIEF CC=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356549215 VKCBWKQXIOUPPP-SDUZWARFSA-N 314.469 4.435 30 1 DIEF [O-]/[N+](=C\c1ccccc1OC(=S)S)c1ccc(Cl)cc1 1659551 FPOUJHPEOMXKIG-SXGWCWSVSA-N 323.826 4.194 30 1 DIEF C=C(CC(=O)C=C(C)C)C(=O)CC/C(C)=C/CC/C(C)=C/CO 14505721 KCBUEVHZHDNVJS-WPNGSOMFSA-N 318.457 4.482 30 1 DIEF N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1 29135885 ITSLQBGAWSNDGU-UHFFFAOYSA-N 318.332 4.154 30 1 DIEF N#Cc1c(O)nc(Sc2ccccc2Cl)c2c1CCCC2 73142200 LAMKXQNYFVTWQP-UHFFFAOYSA-N 316.813 4.342 30 1 DIEF CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C 82068060 YLFRRPUBVUAHSR-NTLOSGPDSA-N 314.469 4.435 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)C[C@H]4C(=O)O 238748314 KVKFKHMIIMGSRS-JTBPYRKJSA-N 318.457 4.299 30 1 DIEF Cc1c(/C=C\C(=O)c2coc3ccc(Cl)cc23)cnn1C 587276173 MCMUOZOUNFKDGA-HYXAFXHYSA-N 300.745 4.024 30 1 DIEF CCc1[nH]nc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907037 BZYGXPLDVLUZEV-UHFFFAOYSA-N 310.784 4.187 30 1 DIEF CC(C)=C1CC[C@@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@]312 2356728261 DSPRCJFPUNBSJW-WOJBJXKFSA-N 310.393 4.406 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238755000 GWLQAIIVWXSSCM-LFGUQSLTSA-N 318.457 4.021 30 1 DIEF COc1ccc2nccc(C#Cc3cc(Cl)ccc3OC)c2c1 587911424 SUXDWQKLVWJYDN-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@@]3(C)CC1 2356490577 OGWUAOXLICPHRC-CKMGUBGDSA-N 318.457 4.116 30 1 DIEF C=C(C)[C@@H]1CC=C(C)CC[C@@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 2356510798 MAFNJZZUTPINDH-YVWKXTFCSA-N 318.457 4.472 30 1 DIEF CC1=CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@]3(C)C[C@@H]12 2356664385 SEVCXVHBUBTDHK-YOJMASELSA-N 302.458 4.435 30 1 DIEF O=C(CCCC[C@H](S)CCS)Nc1ccc(Cl)cc1 49110846 KTCHANIHFUEVMD-ZDUSSCGKSA-N 317.907 4.457 30 1 DIEF C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)c4cc(O)ccc4[C@H]3CC[C@@]21C 58635107 VPMQFSCIBBXFQK-IQLVKUJPSA-N 310.437 4.174 30 1 DIEF Cc1nc(C#Cc2ccc(-c3ccc(F)cc3F)nc2)cs1 137294400 QHTXZGREFVWZAU-UHFFFAOYSA-N 312.344 4.192 30 1 DIEF C/C1=C/[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@]4(C)CC/C(C)=C\CC1 141457920 BDDQFBXIEWOYGH-GITPZTNASA-N 318.457 4.116 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@H]1CC/C(C)=C\CC/C(C)=C/CC[C@]2(C)O 169292422 VCLOBFBJUDXQFF-CHIPHJJMSA-N 318.457 4.472 30 1 DIEF N#Cc1cccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c12 586899156 XEBSXHZXQAYIAM-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C)c1O 587899502 DHXNYUJTOSUZOW-UHFFFAOYSA-N 307.176 4.416 30 1 DIEF C=C(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 2356421155 AXKQOCLPWRXCRI-UMGGQSCQSA-N 314.425 4.306 30 1 DIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@H](C)CC[C@]12O 2356684375 QIFASFDEIZHFKF-HLXURNFRSA-N 302.458 4.291 30 1 DIEF COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)cc1F 40576179 QALJAXWDUURCCI-SOFGYWHQSA-N 307.324 4.279 30 1 DIEF C=C1CC[C@@H]2C[C@@H]1[C@@H](C(=O)c1c[nH]c3ccccc13)NC2(C)C 102936039 DVXHKPIVRABJGD-XUWXXGDYSA-N 308.425 4.074 30 1 DIEF CC(C)=CCOC(=O)/C=C/C(=O)c1ccc(C(C)(C)C)cc1 103244514 AHHXISKBQIWGPL-ZHACJKMWSA-N 300.398 4.232 30 1 DIEF N#Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587502887 FXVOZKWYPAHWIH-LJQANCHMSA-N 303.361 4.144 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C 1857565257 KYUNUNFBPZMSAD-RXFYRGCNSA-N 318.457 4.018 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2 2356488075 YMYLSONMRJEVBJ-LERVOYGESA-N 318.457 4.321 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@]4(C)CO[C@H](C[C@]3(C)[C@@H]2CC1)[C@@H]4O 2356489399 WITGPQSHEQXEKO-VLPZOFFVSA-N 302.458 4.101 30 1 DIEF CCCCCCc1oncc1C(=S)Nc1ccc(C#N)cc1 26286809 DWGBXJYQPSMSOV-UHFFFAOYSA-N 313.426 4.457 30 1 DIEF C/C(=N\Nc1nc(-c2cccs2)cs1)c1cccnc1 49781444 MFEDJWUQAYYDLX-LICLKQGHSA-N 300.412 4.103 30 1 DIEF C=C1CC[C@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 238740941 WSCIOJNUJRINER-CENDIDJXSA-N 304.474 4.393 30 1 DIEF C=C1[C@H](CO)C[C@]2(C)[C@@H](OC(=O)C=C(C)C)CCC(C)(C)[C@]12C 2356476047 ZEVZUJMCBTVCIU-FEHORTKBSA-N 320.473 4.265 30 1 DIEF C=C(CCC=C(C)C[C@H](O)C=C(C)C)[C@H](O)CCC(C)=CCO 2356762545 DMYRJIPUYNBFRS-WOJBJXKFSA-N 322.489 4.066 30 1 DIEF CC1=C[C@H](O)CC(C)=C[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@@H]2CC1 2356787411 BKMZKRNFKRICFB-IJXRJRJASA-N 318.457 4.077 30 1 DIEF C=C1CCC=C(C)C[C@@H]2[C@H](CC=C(C)[C@@H](O)C[C@@H]1O)C2(C)C 2356805130 ZPVVECCNMLRGIO-RDGPPVDQSA-N 304.474 4.393 30 1 DIEF CCNc1nc(C)c(C(=O)/C=C/c2ccccc2Cl)s1 82156223 YXBLNDRFTCALNW-CMDGGOBGSA-N 306.818 4.433 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C/CC[C@@](C)(O)[C@@H]2O1 169339663 JRIWYQNERQUJOM-GMYJPDBUSA-N 304.474 4.490 30 1 DIEF CCC1=C[C@@](CC)(C[C@H](/C=C\C(C)=O)CC)O/C1=C\C(=O)OC 213873690 DCHODBHTJLPAJL-CCGFVPFZSA-N 320.429 4.120 30 1 DIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C=O 257755107 ZCTUNYRXJKLWPY-OFCXZWIOSA-N 316.441 4.075 30 1 DIEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cocc1Br 587910189 NVZCVJADVZMCGJ-UHFFFAOYSA-N 311.562 4.104 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@]2(O)CC1 2356400431 ZGGQYGIKHFZLQI-AFKBCAQJSA-N 304.474 4.227 30 1 DIEF COc1c(O)cc2c3c(c(-c4ccccc4)ccc13)C(=O)C(O)=C2 13360829 IZZOUUWRMUZQQH-UHFFFAOYSA-N 318.328 4.316 30 1 DIEF biogenic C=CCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21 13740508 FPHSAPRRIZSVDD-UKRRQHHQSA-N 306.247 4.129 30 1 DIEF C=CC[C@@]1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21 36350379 UVKVBHPKFLJUCF-OAHLLOKOSA-N 310.180 4.319 30 1 DIEF C[C@@H]1CC[C@H]2C[C@H]3[C@]4(C)CC(=O)C4=C(CO)CC[C@]31C2(C)C 238784790 VPECGYVLLWTQSD-KFMLYGGKSA-N 302.458 4.127 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21CCC 253648162 WLPKKZJTHXKYMC-YSFYHYPLSA-N 322.448 4.113 30 1 DIEF Cc1ccc2[nH]c(C)cc(=NN=C/C=C\c3ccccc3)c2c1 299809220 JJJUFNIFXKHFBQ-FOUGDTDFSA-N 301.393 4.385 30 1 DIEF CC1(C)COc2c(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cccc21 586912069 PRDJQVKUSRZJCU-UHFFFAOYSA-N 323.783 4.425 30 1 DIEF C=CCc1cccc2nc(COc3ccc(C)cc3OC)[nH]c12 587563648 GXQIWWTXMRIQEM-UHFFFAOYSA-N 308.381 4.187 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c2ncccc12 587911009 DRHPWYTZHNAXGX-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2ccnc-2[nH]1 587913532 VCAAWQMEWCNFGV-UHFFFAOYSA-N 317.175 4.230 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(OC)c(F)c1 587915247 MQENHLQYYOZPMX-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF C/C=C(\C)C(=O)C[C@H]1[C@](C)(O)CC[C@@]2(O)C(C)(C)CCC[C@]12C 13330496 GCFLWOHNWFXNSV-HKAOSCSESA-N 322.489 4.020 30 1 DIEF O=C(CCCC#Cc1ccccc1)c1ncc(-c2ccccn2)o1 13611943 FCJOJOSIOGMYFV-UHFFFAOYSA-N 316.360 4.141 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@@H](O)[C@H]2C(C)(C)CCC[C@@]21C 13783694 CLGDBTZPPRVUII-NLPMXTIOSA-N 306.490 4.473 30 1 DIEF Cc1ccc2/c(=N\N=C\c3ccc(Cl)cc3)cc(C)[nH]c2c1 45168086 KITKBKAPZFQFKQ-RGVLZGJSSA-N 309.800 4.373 30 1 DIEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(N(C)C)c2)cc1 71330274 VIXHIMLBONZZEB-WFYKWJGLSA-N 320.436 4.114 30 1 DIEF C=CCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813529 OKOBKXIXTRGULW-ZUZCIYMTSA-N 312.226 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccccn2)nc1 587907623 DLZMYBBFHWTJNK-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc2ccccc2cc1C#N 587913069 GNSVUTZUUCDEJX-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(CN=O)c1F 587916676 RNXGNYZJIXHIJH-UHFFFAOYSA-N 303.720 4.154 30 1 DIEF C/C1=C\[C@H]2O[C@](C)(CC[C@H]2[C@]2(C)CO2)[C@H](O)CC/C(C)=C/CC1 13454257 FVNDVDDHIZTLES-WXHLHWQHSA-N 320.473 4.157 30 1 DIEF C(=N/N=c1/cc(-c2ccccc2)[nH]c2ccccc12)\c1cccnc1 45168980 HHMHPCXWFAKWNQ-HZHRSRAPSA-N 324.387 4.165 30 1 DIEF CN1CCCCC/C1=N\C(=O)Nc1c(Cl)cccc1Cl 169315628 HNCXTPKGUNGIIJ-SFQUDFHCSA-N 314.216 4.430 30 1 DIEF Cc1ccc2c(=NN=CC=Cc3ccccc3)cc(C)[nH]c2c1 1857621148 VPUOKUQSASLHGD-UHFFFAOYSA-N 301.393 4.385 30 1 DIEF C=C(C)C=CC=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@@]3(C)CC[C@@H]12 2356532054 FGAJKFKCAIFNLR-MJUPKGCFSA-N 302.458 4.410 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@]1(O)CC3 2356632807 HOXXRBTYZMUKTD-AFMPOKAISA-N 318.457 4.155 30 1 DIEF C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCCC(C)=CC[C@H]12 2356741734 NWGHZCXTUAEYJD-QRVBRYPASA-N 316.441 4.248 30 1 DIEF CCCCCCCCC(=O)NCc1ccc(S)c(OC)c1 43273767 AWRHVFKRINLXDT-UHFFFAOYSA-N 309.475 4.351 30 1 DIEF Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1 101040009 JFLZSYUNGPXQEX-UHFFFAOYSA-N 305.377 4.240 30 1 DIEF in-vivo C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)CC(=O)[C@@](C)(O)C=C[C@H]12 238745693 JQQHFIYBHXOKCW-QWFGBESBSA-N 302.458 4.291 30 1 DIEF C#CC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 253635841 GFGIGWKDEBZVMT-ZAFLXNAQSA-N 324.464 4.337 30 1 DIEF CCCC[N@@+]1(C)CCCC[C@@H]1C(=O)Nc1c(C)cccc1C 261513221 SFSGLKAQIFEAQF-UTKZUKDTSA-O 303.470 4.041 30 1 DIEF CCCCCCCCCCc1cnc2nc(O)nc(O)c2c1 587560952 CYXBDOZPYNPTAA-UHFFFAOYSA-N 303.406 4.119 30 1 DIEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCO)CC[C@H]12 2356634402 GTFBHNPCFFFQRW-WCPWDIOKSA-N 314.469 4.293 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)[C@@H](O)CC[C@]21C 2356798711 SUGHBXLTPIMPNS-PHXBYCTMSA-N 302.458 4.291 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@@H]2C[C@H](O)[C@H]1C3 2356874660 YXSCVYKEFLSQJU-UZEMSBSCSA-N 302.458 4.125 30 1 DIEF C=CCOC[C@@]12C[C@@]1(CCCC)c1cc(Cl)ccc1NC2=O 101401021 KPGPQYOEQRXLFV-ZWKOTPCHSA-N 319.832 4.313 30 1 DIEF COc1ccccc1/N=C/C1=C(O)C[C@@H](c2ccccc2)CC1=O 101744720 LLOMJUNMVNHEBZ-NWGMWSOJSA-N 321.376 4.356 30 1 DIEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccs2)CC1 169312760 ORLUGWBJMDGCEC-HNEYUBDGSA-N 321.515 4.071 30 1 DIEF C=C1CC[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 169364822 XEZKLCMKMVVJHI-FCEUIQTBSA-N 323.480 4.417 30 1 DIEF C=CCc1cccc2[nH]c(-c3ccc(Br)o3)nc12 587007078 VFUYGMXSIXYYRG-UHFFFAOYSA-N 303.159 4.314 30 1 DIEF N#Cc1c(-c2ccc3ncccc3c2)[nH]c2cccc([N+](=O)[O-])c12 587648748 KPXHFQDOOFXJIN-UHFFFAOYSA-N 314.304 4.163 30 1 DIEF C=C(CCC#N)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587732672 MCTNKBXRFOOLIB-ZUZCIYMTSA-N 323.209 4.023 30 1 DIEF O=C1/C(=C/c2cccc(OC(F)(F)F)c2)Cc2cc(O)ccc21 1772598748 ZVHDAUPERVQFAO-WUXMJOGZSA-N 320.266 4.113 30 1 DIEF C[C@H]1[C@@H]2CC=C3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CN1C 2356441687 BAJWHHVEJZLQNO-FKCXVBFKSA-N 323.480 4.145 30 1 DIEF CCCCC[C@@H]1O[C@@H]1C=CC(=O)CCCCCCCC(=O)O 2356584036 RCMABBHQYMBYKV-DLBZAZTESA-N 310.434 4.275 30 1 DIEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@H](C=O)C[C@]31[C@]2(C)C1CCCC1 2356584373 CKUGWTBVRBCHDL-CQDGPTHBSA-N 316.441 4.219 30 1 DIEF C[C@H](Cc1ccccc1)/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1 32601409 XEQJPCPQXDZKHB-LNOXHEFASA-N 307.315 4.266 30 3 DIEF COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1 13473934 CDXXFXPTTWOXBC-JOCHJYFZSA-N 318.416 4.411 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C/C=C/C(C)(C)O 103273722 ROBJKCPQBUMHME-GVSAJKTOSA-N 304.474 4.083 30 1 DIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)c(C#N)c1)CC2=O 587470360 SRRBWQKDKJGUHI-LJQANCHMSA-N 321.376 4.231 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CC[C@@H](C)N)cc1 587906000 ONSMBLVYWFJQOP-CQSZACIVSA-N 313.828 4.028 30 1 DIEF CCn1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587907763 UFDCOGFZPOIMDW-UHFFFAOYSA-N 310.784 4.118 30 1 DIEF CCCC[C@@H](O)C=CC=CC(=O)CCCCCCCC(=O)O 2356534603 GDCBVHSUEZTUIW-MRXNPFEDSA-N 310.434 4.034 30 1 DIEF C=C[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(CO)[C@H]3CC[C@]12C 2356615745 JDQKYJMDLPQIBX-YJQMPPAXSA-N 312.453 4.069 30 1 DIEF CC(C)C[S@@+]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 5834836 JXCUKBUDWUTEPE-OAQYLSRUSA-O 302.463 4.346 30 1 DIEF CCOc1ccc2c(N/N=C/c3ccc(OC)cc3)ccnc2c1 43022228 OJUNWTQCALXNAD-FYJGNVAPSA-N 321.380 4.088 30 1 DIEF CNc1cccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)c1 71317632 XJTHBUVLESPZBT-UTLPMFLDSA-N 306.409 4.090 30 1 DIEF C#C[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C#C 96914861 XDTMHGOGPDXGIJ-WOJBJXKFSA-N 306.490 4.436 30 1 DIEF CCCCCCC[C@H](C)CCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 101503807 IIUKADSRGRMDQJ-IEDWGEEESA-N 323.477 4.395 30 1 DIEF O=C1/C(=C/c2ccccc2OC(F)(F)F)Cc2cccc(O)c21 1772618052 ZDFNOMIWEBLHFN-XYOKQWHBSA-N 320.266 4.113 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC(=O)[C@@]4(C)[C@@H]2CC[C@@]1(O)C3 2356456171 TVFWMJRRCBGWKC-RFGKEDTNSA-N 302.458 4.269 30 1 DIEF C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13584021 OPISXTKONDGJPX-OKSLILNBSA-N 312.453 4.338 30 1 DIEF CC1=C2CC3=C(C[C@@H]2OC1=O)[C@]1(C)CCCC(C)(C)[C@@H]1CC3=O 14618985 INNJOCWSMUTRRL-ZWOKBUDYSA-N 314.425 4.124 30 1 DIEF biogenic CC1=C2C(=O)C[C@]2(C)[C@H]2C[C@H]3C(=O)C[C@H](C)[C@]2(CC1)C3(C)C 36430729 KRCGGWPCKKCUQE-JDBUXZRRSA-N 300.442 4.333 30 1 DIEF O=C1C=C(Oc2ccc(F)cc2)C(=O)c2cc3ccccc3cc21 473109886 UESCWWNSVUPCHK-UHFFFAOYSA-N 318.303 4.321 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc(F)c(F)c(F)c3F)coc2c1 587277707 DBXWBCXLNASYDC-UHFFFAOYSA-N 319.213 4.092 30 1 DIEF C=C[C@]1(CO)CC[C@@]2(C)[C@@H]3CCCC(C)(C)[C@@]3(O)CC[C@@H]2C1 2356417857 OGEUNCYACUTGMA-LWASTNQWSA-N 306.490 4.309 30 1 DIEF C=C[C@](C)(O)CC[C@]1(O)[C@H](C)CC[C@@H]2C(=C)[C@@H](C)CC[C@]21C 2356792950 KCVJVDNYQZDCJH-SYXFZUODSA-N 306.490 4.473 30 1 DIEF C=CC[C@@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21 26286231 YMZIKEZWKQJIPN-YJYMSZOUSA-N 313.397 4.246 30 1 DIEF N#Cc1c(/C=C/c2cccc(O)c2)c2cc(Cl)ccc2oc1=O 71318111 VHIHQNHQKOJZKR-GQCTYLIASA-N 323.735 4.194 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C=O)cc1Cl 587914669 AXVDQGXRSWERCL-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1N 587915603 PYXXQJZIOSFRGP-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356380785 QSQOTWULYOYGRR-PNYFIKQUSA-N 306.490 4.475 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C2=CC1=O 2356665200 XQBHHXNGWFYUCY-XAMWDVODSA-N 300.442 4.211 30 1 DIEF CCCCCCCCCCNc1cc(NCCN(C)C)ncn1 1772602722 VZIJXHSVBOCFHH-UHFFFAOYSA-N 321.513 4.003 30 1 DIEF C=CC[C@H](O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C 2356519121 OFUDNTAMPZZAGY-MUPNANLLSA-N 306.490 4.473 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCC=C(C)CCCC(CO)=CC[C@H]12 2356616214 SXRMBYZSTKWCAI-RTBURBONSA-N 316.441 4.250 30 1 DIEF C=C[C@@]1(CO)CC[C@@]2(C)[C@@H](CC[C@]3(O)[C@@H]2CCCC3(C)C)C1 198550321 OGEUNCYACUTGMA-ZRSLWSEBSA-N 306.490 4.309 30 1 DIEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccc(F)c(Cl)c12 587631795 USGAAMCMLYXUJF-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF CC1=CC[C@H](O)[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OCC(C)=C2CC1 2356635350 YCFWYGHHOGCWPB-HAGHYFMRSA-N 318.457 4.077 30 1 DIEF CCCCCCCCCCCC[C@]1(O)C=CC2=[N+](C)CCCN21 73199179 UMOUEZYAKCUMHD-FQEVSTJZSA-N 321.529 4.302 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C(C(C)=O)=C/C[C@@H]12 238730763 JDQTWBYKDQDUAX-XXETXYJPSA-N 314.425 4.456 30 1 DIEF CC1=CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C=O)CCC1=CCOC1=O 238755424 GVGYHBDXFYNVMA-WSTLGDPDSA-N 316.441 4.228 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(C)(C)C)n1 587910619 KMGKEDLFUPYEJE-UHFFFAOYSA-N 315.800 4.321 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(Cl)cc1F 587914888 FUNPCOZUPNLFAV-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(O)c(Cl)cc1F 587915914 VTMGRMQUKZOMOI-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF C=C[C@]1(C)CC2=C([C@H](O)C1)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O 2356582941 CVEPYMRHNKKURK-SQOWSMRPSA-N 304.474 4.227 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(CO)CC[C@H](O)[C@]23C)C1 2356584132 UHNMVCWNKMIXPZ-BOQPXBONSA-N 304.474 4.085 30 1 DIEF C=CCc1cc(C(=O)CCC)ccc1OCCCNC(C)C 1537853 MGHUQEVMOYRXFV-UHFFFAOYSA-N 303.446 4.165 30 1 DIEF C=CCSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1 49112397 APKOUNPYSXPBMC-UHFFFAOYSA-N 322.433 4.031 30 1 DIEF N#Cc1c(/C=C/c2ccccc2)c2cc(Cl)ccc2oc1=O 71721242 FNTZMFFTPXXIIO-SOFGYWHQSA-N 307.736 4.488 30 1 DIEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2C(C)(C)C[C@H](O)C[C@]12C 85992619 JGBAOJFZQJIUKE-OCBLOMHFSA-N 306.490 4.473 30 1 DIEF CCCCc1ccc(C2[C@@H](C#N)C(=N)SC(=N)[C@@H]2C#N)s1 169687128 XNBHOXWPBUCIMS-KKPNGEORSA-N 316.455 4.155 30 1 DIEF C=C(C)[C@H]1CC[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)CC1 238739009 SSVXLIRLGPMWSL-LIBQNKTDSA-N 316.397 4.037 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 238781303 KNZOPMLSEIFABA-WTNRQBASSA-N 316.441 4.489 30 1 DIEF O/N=C(\COc1cccc2ccccc12)c1ccc(F)c(F)c1 473128595 CMEYEVDPTZHTSS-HEHNFIMWSA-N 313.303 4.375 30 1 DIEF N#Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587502886 FXVOZKWYPAHWIH-IBGZPJMESA-N 303.361 4.144 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccn2c(C)c(C)nc2c1 587912562 KPLDYUFLJDNVIC-UHFFFAOYSA-N 310.784 4.013 30 1 DIEF C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)C[C@H]1C(C)(C)CCC[C@]12C 2356402092 YHEGFONVCRIXBM-DFMFOVPYSA-N 304.474 4.373 30 1 DIEF C=C1CCC=C(C)C[C@H](O)C(C(C)C)=C[C@H]2[C@H]1CC[C@]2(C)O 255284759 YMOPJGVZPYEQEV-LEAZDLGRSA-N 304.474 4.393 30 1 DIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(N=[N+]=[N-])c1)O2 587391298 UGOXTYGSQLAZHN-KRWDZBQOSA-N 308.341 4.400 30 1 DIEF C[C@](O)(c1c(C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)F 587634051 QBQGVTKJWZUAIC-JTQLQIEISA-N 315.188 4.096 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cncn2C)cc1 587906581 MCFAFDXPDYAXTB-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)C2=CC[C@@]1(O)C3 2356335707 DGKNOMBMBJXZGO-VVHHDAOASA-N 300.442 4.189 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 2356400433 ZGGQYGIKHFZLQI-OMZCVMJRSA-N 304.474 4.227 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 2356500044 OORPPPLXNWRSOK-UYAOXDASSA-N 316.441 4.392 30 1 DIEF CC1=CC[C@H](C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=C(C)C1=O 2356590386 MEJGNYFHVOZJTH-JEOXALJRSA-N 302.414 4.146 30 1 DIEF CC(C)=C1C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@@H]2CC1 2356789882 DVLOHIXQSQOMSK-RSPOEFSDSA-N 302.458 4.437 30 1 DIEF C=C1C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@@]1(O)C3 5339520 QFVOYBUQQBFCRH-QXZHPCOKSA-N 318.457 4.155 30 1 DIEF in-man CCSc1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587919177 IKJAHYBCPCZVDG-UHFFFAOYSA-N 303.814 4.255 30 1 DIEF CC1=C2[C@H](C[C@@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]34O[C@@H]24)OC1=O 2356398465 SAHDJTNYAFPIDZ-QJMYLJAHSA-N 316.441 4.012 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 2356440185 QKSJAAYFFAZIIF-RMMWZPCPSA-N 304.474 4.251 30 1 DIEF C=C1CCC=C(C)C[C@@H]2O[C@]23[C@H](C(C)C)C(=O)C[C@@]3(C)CC1=O 2356497993 GBQBSZHGWQDJFQ-NMLBUPMWSA-N 316.441 4.021 30 1 DIEF CCCCCCC(C)=CC(=O)C=C1NC(=O)[C@H](CCCC)O1 2356624737 NHCONVHYGAHXRU-INIZCTEOSA-N 307.434 4.019 30 1 DIEF Cc1ccc2[nH]c(C)c/c(=N\N=C/C=C\c3ccccc3)c2c1 48307256 JJJUFNIFXKHFBQ-XNUQNZKJSA-N 301.393 4.385 30 1 DIEF CN1CCC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 102964776 LPGUUEFSUWHOPN-DYFWIGMVSA-N 317.473 4.088 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2C[C@@H]1O 238743241 SLQIYOOBHRFELJ-YDRVBMSGSA-N 304.474 4.085 30 1 DIEF C[C@H](S)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994185 OWFNWYPDJYULDJ-VIFPVBQESA-N 307.374 4.143 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC2 2356561553 HSEBHBOVPDOIEQ-NDLGOLERSA-N 304.474 4.227 30 1 DIEF C=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 2356586866 QQVRIMHAWJJLMU-NRXGSXMXSA-N 300.398 4.147 30 1 DIEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H]4C(C)(C)C(=O)C[C@@]4(C)C[C@]132 2356806993 AIOQIQOTKKEQMI-DGRSIMKESA-N 300.442 4.189 30 1 DIEF N#CCC[C@@]1(c2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587506132 NQOATIBJRVRFFN-FQEVSTJZSA-N 321.376 4.323 30 1 DIEF C=C(CCC#N)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587731158 HOGGMXVTWNJLSC-ZUZCIYMTSA-N 323.209 4.023 30 1 DIEF C=CCC(C)(C)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587954365 QVMGZZPHDXNIDB-UHFFFAOYSA-N 324.178 4.087 30 1 DIEF COc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cc1C 587966511 VHUCKYNNFJSJSM-HJWRWDBZSA-N 306.365 4.084 30 1 DIEF C/C=C/C(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2 103189333 YARQGUWCDRRZAI-VMPITWQZSA-N 324.420 4.380 30 1 DIEF N#Cc1cc(Br)c2[nH]c(C3(F)CCCCC3)nc2c1 587131507 LIDSKLMIDPTMFT-UHFFFAOYSA-N 322.181 4.326 30 1 DIEF C#CCN[C@@H]1CCc2c(SCc3ccc(F)cc3)cccc21 1857570302 LAEDFNJGIBFTSA-GOSISDBHSA-N 311.425 4.328 30 1 DIEF CC1=C/C(=N/NC(=S)Nc2ccccc2)[C@@H](C(C)C)CC1 1857572444 TWTHMNQAYXZJGG-YGMPWRRSSA-N 301.459 4.341 30 1 DIEF CN(C)CC/N=C1\c2ccccc2[C@H]2C[C@H]2c2ccc(Cl)cc21 27081400 MGHIEEBHTYMXQR-SCQYRGFBSA-N 324.855 4.324 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1 28968274 OJSKJQFODPKTBT-GNVSMLMZSA-N 304.474 4.085 30 1 DIEF CCn1c(-c2ccc(OC)cc2)c(C#N)c2ccc(OC)cc21 35875590 WIPLOYWKZIZQLE-UHFFFAOYSA-N 306.365 4.217 30 1 DIEF C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 85910972 RHHDYRYEKCMQOM-LWYYNNOASA-N 302.458 4.437 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1Cl 587915204 KQYYGXJKQAMCQJ-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF O=C(C[n+]1ccc2ccnc3c2c1-c1ccccc1-3)c1ccccc1 1772580102 ZJDNEVIXBNYJST-UHFFFAOYSA-N 323.375 4.053 30 1 DIEF C=CC=CC[C@H]1C[C@H](O)[C@@H]([C@@H]2CC(C)=CC[C@H]2C(=C)C)[C@H](O)C1 2356426496 BQHVRZVXVSOIAA-OXVGXARHSA-N 316.485 4.415 30 1 DIEF CC=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356549214 VKCBWKQXIOUPPP-QKCYQWJKSA-N 314.469 4.435 30 1 DIEF C=C1CC[C@H](O)C=C(C)C[C@@H]2[C@@H]1C[C@]2(C)C[C@@H](O)C=C(C)C 2356799740 UUFPLRVJFPRBBN-OMZCGLGVSA-N 304.474 4.393 30 1 DIEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 33830767 MJHWZTRFACWHTA-WZYDXASZSA-N 306.490 4.476 30 1 DIEF CC(C)C1=CC(=O)C2=C(C=C(O)[C@H]3C(C)(C)CCC[C@]23C)C1=O 85873852 SGUSUNOAUSBGDV-AZUAARDMSA-N 314.425 4.305 30 1 DIEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1/C=C/c1ccccc1 200834723 OZUVAHMAAGOCLL-VOTSOKGWSA-N 314.344 4.218 30 1 DIEF COc1ncccc1C(=O)/C=C/c1ccccc1C(F)(F)F 474609952 XZQKCLVJRVTMTH-CMDGGOBGSA-N 307.271 4.005 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CS)c(F)c1 587916222 GDZSXSLUKYKYHR-UHFFFAOYSA-N 306.789 4.317 30 1 DIEF COc1ccc(Cl)cc1C#Cc1sc([N+](=O)[O-])cc1C 587918955 OCAWGTAIHXBEBA-UHFFFAOYSA-N 307.758 4.027 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC=C(C)C(=O)O 2356505609 JXHQWTYFUSHCGX-WTLGNFPFSA-N 320.429 4.271 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2C[C@@H](O)[C@H]1C3 2356874657 YXSCVYKEFLSQJU-GAYLIBHVSA-N 302.458 4.125 30 1 DIEF CC1=CC(=O)[C@H]2[C@@H]3CC[C@H](C(C)C)[C@@]3(C(=O)O)CC[C@@]2(C)C=C1 38927585 DWLMDEDVSJIZSQ-XCVIRLNASA-N 316.441 4.241 30 1 DIEF CC#Cc1ccc(-c2ccc(C(=O)CCCCO)s2)s1 85592371 BCRPBGIMBQVYNP-UHFFFAOYSA-N 304.436 4.193 30 1 DIEF biogenic,in-vitro CCCCCCCCCc1cc2c(O)nc(O)nc2nc1C 587561324 NVHWTVQPBOSYHZ-UHFFFAOYSA-N 303.406 4.038 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C#N)c[nH]c2c1 587907456 NGPITJKBDBGALG-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF Cc1c([C@](O)(C(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887851 XHZIRNWTNRDWDI-ZDUSSCGKSA-N 305.727 4.316 30 1 DIEF COc1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1O 1772630167 CBBOPKYFNPSHKB-VCHYOVAHSA-N 310.378 4.275 30 1 DIEF CCCCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@@H]1O 2356473491 HIEAMEODUHHHLB-SJLPKXTDSA-N 312.450 4.114 30 1 DIEF CCCCCOC1=C(c2ccccc2)c2ccccc2C(=O)C1=O 13443923 YPBUVQMQUFFJHQ-UHFFFAOYSA-N 320.388 4.418 30 1 DIEF C=C1[C@@H](O)C[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 145366329 HOKUKDGUBQCUIW-PXSKOOJESA-N 304.474 4.249 30 1 DIEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(F)ccc12 587635959 VBKXBLWANPXGLN-UHFFFAOYSA-N 308.312 4.022 30 1 DIEF N#CC[C@]1(C2CCC2)c2ccsc2CCN1Cc1cccnc1 963005116 GUKLVWWJYCRRDO-IBGZPJMESA-N 323.465 4.110 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@H]2[C@H]1CC[C@@H]1C(C)(C)C(=O)CC[C@]21C 5757341 VINLDSTZNWURGA-YNIGFRRXSA-N 302.458 4.149 30 1 DIEF CCCCCCCCCCCC[C@H]1N[C@@H](C(=O)O)CS1 43393891 QXKDYGRKSBTGMS-CABCVRRESA-N 301.496 4.413 30 1 DIEF CC(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1 45369344 LXOIEMCLVHXKMV-UHFFFAOYSA-N 306.409 4.042 30 1 DIEF C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O 102945618 KMLXVEXJZSTMBV-VBSSCBDISA-N 318.457 4.011 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3 2356640365 YXUUMMCRJVEJDN-STNJDDFNSA-N 316.441 4.385 30 1 DIEF COc1ccccc1/N=C/C1=C(O)C[C@H](c2ccccc2)CC1=O 4167675 LLOMJUNMVNHEBZ-PCXKXAPESA-N 321.376 4.356 30 1 DIEF Cc1ccc(-c2cnc3c(c2)[C@@H](O)c2cccc(C#N)c2C=C3)cc1 45334576 AMIWXMAZVBWTKP-QFIPXVFZSA-N 324.383 4.494 30 1 DIEF N#Cc1cccc(N2CCc3nc(C4CCCCC4)oc3C2)c1 64540616 OVFVGXZZLLWLTD-UHFFFAOYSA-N 307.397 4.157 30 1 DIEF CCO/N=C/Nc1cc(Cl)c(OCC)c(Cl)c1OCC 103198435 RNOXLICOEWRMMR-UHFFFAOYSA-N 321.204 4.183 30 1 DIEF CN1CC(C)(C)C/C1=N\C(=O)Nc1c(Cl)cccc1Cl 169315594 XDCBEDVODPJVJS-GZTJUZNOSA-N 314.216 4.286 30 1 DIEF C#C[C@@]1(Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587526404 VHJCWTXXXVWYLP-JOCHJYFZSA-N 316.400 4.145 30 1 DIEF CCOc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1 9403831 GLQOGUNUNKSELM-XDHOZWIPSA-N 323.421 4.494 30 3 DIEF O/C(=N\Cc1ccccn1)c1ccc2c(c1)ncn2C1CCCC1 219000 LINAEJRXBGCOPK-UHFFFAOYSA-N 320.396 4.051 30 1 DIEF CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C/C3=C[C@H](C)C[C@]3(O2)C1=O 85952292 MJNNONLDVCCGCA-IOKRRGBBSA-N 312.409 4.066 30 1 DIEF CC1(C)CCCc2cc3c(cc21)C(=O)C(Cl)=C(Cl)C3=O 90646661 AXWNCVPMVLGONY-UHFFFAOYSA-N 309.192 4.369 30 1 DIEF CCCCCCCCCCC/C=C1\C(=O)O[C@](C)(OC)[C@@H]1O 139320057 HIEAMEODUHHHLB-AFVKKKNVSA-N 312.450 4.114 30 1 DIEF C=CCc1cccc2nc([C@@H](O)[C@H](C)c3ccc(C)cc3)[nH]c12 586885585 COAMSEPMJMFEQF-KUHUBIRLSA-N 306.409 4.437 30 1 DIEF N#Cc1ccc(-c2csc(-c3ccc4nc[nH]c4c3)n2)cc1 587921651 NYYPISHFFPEADT-UHFFFAOYSA-N 302.362 4.225 30 1 DIEF N#Cc1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1 1857569644 OJCVIBPRCTXFLI-GQCTYLIASA-N 317.266 4.179 30 1 DIEF CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2 1857597240 WFUZFBZSOJKKFQ-SRZZPIQSSA-N 320.396 4.061 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC(=O)[C@]4(C)[C@H]2CC[C@@]1(O)C3 2356456170 TVFWMJRRCBGWKC-LXWRTIBQSA-N 302.458 4.269 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(CC[C@@H](O)[C@@]3(C)C=O)[C@@H]2CC1 2356496703 YDVNGHMXZNRYKV-XUFBONQXSA-N 302.458 4.291 30 1 DIEF C=C(C)C1=CC[C@]2(C)[C@H](OC(=O)C(C)=CC)CC[C@@](C)(O)[C@@H]2C1 2356645615 XMDMEQOAZQBUBL-IZBJGVDFSA-N 318.457 4.328 30 1 DIEF Oc1[nH]c2ccccc2c1/N=N/C(S)=N\CCc1ccccc1 13122245 HWFFXURJZWWYGJ-QZQOTICOSA-N 324.409 4.486 30 1 DIEF Nc1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1 103167885 UXXLTEALIGHBAP-NHCUHLMSSA-N 315.372 4.259 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(OC)OC)cc1 587905667 DJQRCNXDYMLOST-UHFFFAOYSA-N 316.784 4.040 30 1 DIEF C#CCSc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587919665 SVWCEGARLKPIKX-UHFFFAOYSA-N 312.821 4.474 30 1 DIEF Cc1ccc(C(=O)/C=C/c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 587964690 BCEWLJANWNBVIY-VOTSOKGWSA-N 316.282 4.185 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1 653787716 HRWWBCRSPUEXDM-SCNSOLTMSA-N 304.474 4.083 30 1 DIEF C=C1C2=CC[C@H](C)CCCC(C)=C3CC[C@](C)([C@@H]13)[C@H](O)[C@@H]2O 2356597774 ULVWQZZGISYHTA-RQFYLMDBSA-N 302.458 4.147 30 1 DIEF CC(C)=CCC[C@@]1(C)[C@@H]2[C@H]1C(=O)C=C1[C@H](O)CC[C@H](C)[C@@]12C 263590368 VOSKLYKYTPIRBM-MMZOZDDWSA-N 302.458 4.291 30 3 DIEF C=C1C[C@@H]2[C@](C)(CC[C@H](O)[C@]2(C)CO)c2ccc(C(C)C)cc21 40933939 RNJJNEPXIZLMLZ-PLACYPQZSA-N 314.469 4.254 30 1 DIEF Cc1c/c(=N\N=C/c2ccccc2Cl)c2ccc(F)cc2[nH]1 64245710 ZHSGLCRZQFCGFV-JMIUGGIZSA-N 313.763 4.204 30 1 DIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1cc(C)c(C)cc1C)N2 102051897 KUBDSOOZPBFGPB-IUXPMGMMSA-N 323.392 4.278 30 1 DIEF CC1(C)CCc2c(O)cc(O)c(C(=O)/C=C/c3ccccc3)c2O1 147977141 RMXCKYBKEZVFGV-CMDGGOBGSA-N 324.376 4.098 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H]4CO4)C=C3[C@@H](O)C[C@H]12 238754078 MNAWTFGICGSIKM-XTMWUNHTSA-N 304.474 4.325 30 1 DIEF C=C1C(=O)O[C@H]2C[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CC[C@H]12 238776473 RGQJGXXQDMYQRO-HRZZAAEBSA-N 318.457 4.472 30 1 DIEF CCCn1c(C)cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c1C 587646995 BSBRVEZDWPPNNA-UHFFFAOYSA-N 322.368 4.443 30 1 DIEF C=CC[C@]1(C2CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587816652 ZMYHLJFPCCOQGD-QLJPJBMISA-N 324.237 4.304 30 1 DIEF O=C1C(Cl)=C(Nc2ccccc2Cl)C(=O)c2ccccc21 1857580197 ZDGDPOLHZGRBKO-UHFFFAOYSA-N 318.159 4.282 30 1 DIEF CC=CC(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@@H]1C(C)C 2356392339 ZHFWUAVHXOJRBC-SUMDDJOVSA-N 302.414 4.002 30 1 DIEF CC1=CC[C@H](O)C(C)=CC=C(C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 2356791627 IUFPNSYGBDOCEQ-NLWGTHIKSA-N 320.473 4.059 30 1 DIEF CC(=NN=CC=Cc1ccccc1)C1=C(O)c2ccccc2C1=O 2356843485 NMGUIBWHVQIHRR-UHFFFAOYSA-N 316.360 4.312 30 1 DIEF C/N=C(\NC)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 29406423 OCKDHJVFHZSOEY-UHFFFAOYSA-N 307.224 4.373 30 1 DIEF Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])c2cc(F)ccc2n1 45201063 KPNWRMUMYSIJNF-VXLYETTFSA-N 324.315 4.037 30 1 DIEF O/N=C(\C=C\c1cccs1)c1ccc(Br)cc1 84587212 IDFIWNBGJHYASO-QOEFFGCWSA-N 308.200 4.402 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H](C[C@@H](F)[C@]3(C)O)[C@@H]12 253697553 FSVMFSKDHAYALI-CPXYXGESSA-N 320.448 4.073 30 1 DIEF O=C1/C(=C/c2ccc(OC(F)(F)F)cc2)Cc2cccc(O)c21 1772573573 AFGTXUTVSABZIU-XYOKQWHBSA-N 320.266 4.113 30 1 DIEF CCCCCCCCCNC(=O)CC(=O)Cc1ccccc1 1857591159 UOOACNJPVBJOHT-UHFFFAOYSA-N 303.446 4.055 30 1 DIEF C=C1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@@]21C 2356412540 SPVICFWCEKFWAW-PHXBYCTMSA-N 302.458 4.293 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC[C@@](C)(O)C2=CC1 2356845866 OIHWQKSTROIYNU-NMLBUPMWSA-N 318.457 4.077 30 1 DIEF CC1=C2CC/C(C)=C\C[C@H](O)[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 169361301 YCFWYGHHOGCWPB-VVBRFEKFSA-N 318.457 4.077 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1=O 238771073 DFIHPWLIVURJOU-ARICWDBBSA-N 318.457 4.465 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc(F)c(Cl)cc3F)coc2c1 587278283 MLSZZPZBOIWHKP-UHFFFAOYSA-N 317.678 4.467 30 1 DIEF O=C1/C(=C/c2ccccc2)Oc2cc(Br)ccc21 1772621141 UROQUDUYAGEXKD-ZSOIEALJSA-N 301.139 4.065 30 1 DIEF CCC=CC[C@H]1O[C@H]1C=CC(=O)CCCCCCCC(=O)O 2356781960 CDAFZIZCSMXWHY-SJORKVTESA-N 308.418 4.051 30 1 DIEF COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1 37868832 VFCCRQOMCWJEFD-PKNBQFBNSA-N 312.287 4.206 30 3 DIEF aggregator CC1=C(O)c2c(oc(-c3cc(C)cc(C)c3)cc2=O)C(C)(C)C1=O 40975842 ZQQMYBZDMMLATB-UHFFFAOYSA-N 324.376 4.073 30 1 DIEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 135619412 VKCBWKQXIOUPPP-BHGIJFAMSA-N 314.469 4.435 30 1 DIEF C/C1=C/CC[C@@]2(C)O[C@@H]2/C=C(/C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 169365954 TWVBIVWLBIJJLR-OLKYCAIYSA-N 320.473 4.299 30 1 DIEF C=CC[C@H](C)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601211 RMMWXJADXQGNAT-QKMWGZLOSA-N 324.376 4.325 30 1 DIEF CC(C)[C@](O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F 653914343 CIGVNILYHNZANB-NSHDSACASA-N 312.118 4.271 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCO 2356380786 QSQOTWULYOYGRR-RMJJICAUSA-N 306.490 4.475 30 1 DIEF Cc1ccc2[nH]c(C)c/c(=N/N=C/c3cccc(Cl)c3)c2c1 45321034 SFENWPWSNUVHRV-RGVLZGJSSA-N 309.800 4.373 30 1 DIEF CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 49071867 YUVBUOIJKQKXOJ-KNLVXHHQSA-N 318.457 4.197 30 1 DIEF COc1cccc(/C=N\Nc2cc(C)nc3c(OC)cccc23)c1 64277735 GIWCXFHEFKDMSG-NDENLUEZSA-N 321.380 4.006 30 1 DIEF O=C(/C=C(\O)c1cc[nH]c1)c1ccc(Cc2ccc(F)cc2)o1 101130315 NLFHSZYKVSYGIR-YBEGLDIGSA-N 311.312 4.119 30 1 DIEF C/C(=N\c1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C 102771617 ZRJAGZWORDHXMZ-HMMYKYKNSA-N 304.397 4.151 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 168472447 CLGDBTZPPRVUII-QKMNUUQDSA-N 306.490 4.473 30 1 DIEF CCCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1 169337195 ZKKACAWMFQWTDE-UHFFFAOYSA-N 323.872 4.161 30 1 DIEF N#Cc1ccc(Oc2nc3ccc(Cl)cc3cc2C=O)cc1 96908495 QTXHJWGONQEWSY-UHFFFAOYSA-N 308.724 4.365 30 1 DIEF C[C@@]1(C=O)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CO)[C@H](CC[C@H]12)C3 100780610 ACXLVKYMISNUFD-LFGUEBOJSA-N 304.474 4.207 30 1 DIEF endogenous,in-man CC(C)C1=CC(=O)[C@]2(C)CC[C@H](C)[C@]3(C=C[C@@](C)(O)CC3)[C@H]12 2356483927 DHFSZFPDRAAZAV-JLTFKRJCSA-N 302.458 4.291 30 1 DIEF CC1(C)C=Cc2c(O)ccc(C(=O)C=Cc3ccc(O)cc3)c2O1 2356485266 YXOJEXDPGBEHQJ-UHFFFAOYSA-N 322.360 4.178 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@H]2CC1 2356496701 YDVNGHMXZNRYKV-GXUNQHPWSA-N 302.458 4.291 30 1 DIEF CC[C@H](C)CCCCCCCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356567151 JKGBFPRGTCIICN-GJZGRUSLSA-N 323.477 4.395 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)[C@H](O)CC[C@@]3(C)CO)C1 2356584135 UHNMVCWNKMIXPZ-YRYYUTHUSA-N 304.474 4.085 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C=C(C(C)C)[C@@H](C[C@@]3(C)O[C@@H]3CC1)O2 2356792069 JGZXPWGYSZPDEM-LTFPLMDUSA-N 320.473 4.155 30 1 DIEF CC1=CCCC(CO)=CC=C(C(C)(C)O)CC[C@@]2(C)O[C@H]2CC1 2356793639 KRBNSPIKWSSQKL-AZUAARDMSA-N 320.473 4.060 30 1 DIEF Cc1ccc(C2=CC(=O)c3ccccc3C2=O)n1-c1ccccc1 1613505 IZOQJBJKRPHTKY-UHFFFAOYSA-N 313.356 4.248 30 1 DIEF CC(=O)/C(=N\Nc1ccccc1C)Oc1cccc(Cl)c1 13473566 OLINGGSUGNSPOK-KNTRCKAVSA-N 302.761 4.042 30 1 DIEF Cc1cc(C#N)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508601 WOQFJVCDHQFQMW-HXUWFJFHSA-N 317.388 4.452 30 1 DIEF C#CCOc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)cc1 587564806 XBNYMMOQORLRHD-UHFFFAOYSA-N 302.377 4.121 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(O)ccc12 587911430 TWKYUARAIJTAGW-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2[nH]c(O)cc2cc1F 587918017 YQLJZPPZBNDZJB-UHFFFAOYSA-N 315.731 4.074 30 1 DIEF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C#Cc1ccccc1 1857567291 MYLBNTWFXYEYBZ-UHFFFAOYSA-N 323.779 4.398 30 1 DIEF CCCCCCCC1=C(O)[C@@H](C(=CC=C(C)C)C(=O)O)OC1=O 2356283793 BHPZTMNSYMREBU-MRXNPFEDSA-N 322.401 4.062 30 1 DIEF C=C1CCC=C(C)C[C@@H]2O[C@]23[C@H](C(C)C)C(=O)C[C@]3(C)CC1=O 2356497994 GBQBSZHGWQDJFQ-YRPNKDGESA-N 316.441 4.021 30 1 DIEF C=C1CC[C@]2(O)[C@@H]1C=C(C(C)C)CCC1=CCC[C@@]2(C)OC1=O 2356597950 ZTUIIYMJYWAVHP-RLLQIKCJSA-N 316.441 4.082 30 1 DIEF CCCCCCCC[C@@H]1C[N@]1S(=O)(=O)c1ccc(C)cc1 2356610155 FSGHEMOHOMKHDK-AEFFLSMTSA-N 309.475 4.119 30 1 DIEF COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1 7991686 AOOXPDIGHPPAHR-UHFFFAOYSA-N 307.393 4.246 30 3 DIEF C=C1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc(Cl)cc1 26015633 DHHGOQARSLWWER-KRWDZBQOSA-N 300.741 4.221 30 1 DIEF CC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)CC2=C(C)C(=O)C[C@@H]12 28536502 RQBPREVSQRPKAH-COCVIAQXSA-N 300.442 4.500 30 1 DIEF biogenic C=CCc1ccc(O)c(-c2cc(/C=N/O)c(O)c(CC=C)c2)c1 43061865 CZBICZJPDCFPRY-UDWIEESQSA-N 309.365 4.030 30 1 DIEF N#Cc1ccc2oc3c(O)nc(-c4ccccc4Cl)nc3c2c1 84705920 ZGYIJLHCURUFFT-UHFFFAOYSA-N 321.723 4.274 30 1 DIEF C=C1CC/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12 169371377 PGYRSUFCGXKLPM-SRUXBDMTSA-N 316.441 4.106 30 1 DIEF CC(C)(C)[C@]1(CS)CC(=O)c2ccc3c(c2O1)CCCC3 587532169 LRYUCWZQHCDZBM-GOSISDBHSA-N 304.455 4.245 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@@]23C)C1 2356463874 PTLKPRQMWFHWQX-HZLBELHRSA-N 304.474 4.083 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@]3(C)C[C@H]12 2356669051 LMMZVHYQOQHVCE-FWUZGWGZSA-N 302.458 4.435 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C[C@@]2(C(C)C)C[C@@](C)(O2)[C@@H](O)CCC1 2356766893 GVXQQBKURCZRLU-YHDCXSKOSA-N 322.489 4.379 30 1 DIEF CC(C)C(=O)N(O)[C@@H](C)c1ccc(OCc2ccccc2)cc1 29568672 TVONVJMSMXDELB-HNNXBMFYSA-N 313.397 4.200 30 1 DIEF C[C@@]12CCC[C@@](C)(CO)[C@H]1CC[C@]13C[C@@H](C=O)[C@H](CC[C@H]12)C3 238778419 YBVDMWNELWDTKN-BHNCTZQBSA-N 304.474 4.207 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CC2)cc1 587905017 HFNYJJKTPICFST-UHFFFAOYSA-N 310.780 4.341 30 1 DIEF CC=CC(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@H]1C(C)C 2356392340 ZHFWUAVHXOJRBC-SZVBFZGTSA-N 302.414 4.002 30 1 DIEF COc1ccc(C(=O)/C=C/c2ccc(F)cc2Cl)c(OC)c1 27519895 LDNVZHFKYDGXQQ-XBXARRHUSA-N 320.747 4.392 30 1 DIEF C[C@H]1N=CN(Nc2cccc(Cl)c2)[C@@H]1c1cccc(C#N)c1 29328878 YATJJFUFKKILHN-PXAZEXFGSA-N 310.788 4.012 30 1 DIEF CCCCCCCC[C@](C)(O)CCc1oc(=O)c(C)c(O)c1C 49784455 OKYQFMPKSWEJRJ-IBGZPJMESA-N 324.461 4.396 30 1 DIEF Cc1ccc(C)c(CSc2nc(O)c(C#N)c(C(C)C)n2)c1 84757453 GQYDCULPSPQRKW-UHFFFAOYSA-N 313.426 4.086 30 1 DIEF N#Cc1ccc(C2=NO[C@H]3CCCCC[C@H]23)c(C(F)(F)F)c1 95574900 BCVYSUNPFXKMQP-JSGCOSHPSA-N 308.303 4.260 30 1 DIEF CSCC(C)(C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586968969 LNPDXQSLVNYDHJ-UHFFFAOYSA-N 313.348 4.094 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C)c([N+](=O)[O-])c1 587914614 FBMYKYBFGRRJSD-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF CCC=CC[C@@H]1C=C[C@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)O1 2356435915 SNQQLXRUAVWDDM-RCCFBDPRSA-N 314.425 4.312 30 1 DIEF O=C1/C(=C/c2ccc(C(F)(F)F)cc2)Oc2ccc(O)cc21 66252011 RNIRVBHKDQZLSY-AUWJEWJLSA-N 306.239 4.027 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C\[C@@H](O)C/C(C)=C\CC/C(C)=C/C[C@H]12 195171402 BIDNFRVXQJTBCI-BCBPCZGDSA-N 316.441 4.248 30 1 DIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C(=C)[C@H]3O 473127338 BGSHYYMJPLSLJW-ICHMTLFLSA-N 318.457 4.177 30 1 DIEF N#Cc1ccc2c(C(=O)c3ncsc3C(F)(F)F)coc2c1 587278989 YMYJOAOTQUALNZ-UHFFFAOYSA-N 322.267 4.011 30 1 DIEF C=C(C)CC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600139 LSCSHGNPOZTYSE-XLIONFOSSA-N 324.376 4.469 30 1 DIEF C=CC[C@]1(C2CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816650 ZMYHLJFPCCOQGD-MGPLVRAMSA-N 324.237 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2c(O)cccc2c1 587910327 VTVHXFOPSZXSMR-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1ccccc1CC#N 963244925 YDWJJLCSPFLMQW-IERDGZPVSA-N 304.437 4.499 30 1 DIEF CCCCCCCCc1ccc(Oc2cc(=O)[nH]c(O)n2)cc1 3653587 USMZLBUVMIEXCW-UHFFFAOYSA-N 316.401 4.171 30 1 DIEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)C[C@H](O)C[C@]12C 35259383 USNLWGSHMJHWQY-FBIYPSPZSA-N 318.457 4.343 30 1 DIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2[C@H](CCC=C(C)C)C(=O)OC[C@@H]12 38482497 AXWUMLHVVOTAIO-NSOKGPEJSA-N 318.457 4.426 30 1 DIEF CC1(C)C=Cc2cc(C=CC(=O)c3ccc(O)cc3O)ccc2O1 2356490023 TUHJQMZJOMZXJO-UHFFFAOYSA-N 322.360 4.178 30 1 DIEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C=COC 2356588957 NLLSHZUFFBWYOP-VCBZYWHSSA-N 308.425 4.049 30 1 DIEF COc1cc2ncc(C#N)c(Nc3ccc(C)cc3)c2cc1OC 13812944 JXLUYPNXIHHINO-UHFFFAOYSA-N 319.364 4.176 30 1 DIEF C=CC(C)(C)c1ccc2cc3c(c(O)c2c1O)C(=O)OC=C(C)C3 14682364 GUNJFQQUWRZFME-UHFFFAOYSA-N 324.376 4.331 30 1 DIEF biogenic C=C1C[C@@H](C)[C@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1 27633874 REMVDAVFSZHVLT-HBGVWJBISA-N 311.469 4.348 30 1 DIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C2 49780686 AVTKDJHUFWOONG-RBZFPXEDSA-N 316.441 4.228 30 1 DIEF biogenic,in-vitro CC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 73293999 MJNNONLDVCCGCA-NNFBGVLYSA-N 312.409 4.066 30 1 DIEF C=C[C@]1(C)CC(=O)[C@]2(C)[C@H](CC=C3[C@H]2CCC(=O)C3(C)C)C1 95914871 UQTKYDBTHKZNKD-NIJZUDBWSA-N 300.442 4.500 30 1 DIEF biogenic,in-vitro CC[C@H](C)c1ncncc1C#Cc1cc(Cl)ccc1OC 587903104 KAAWNLHGAFUCIF-LBPRGKRZSA-N 300.789 4.052 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C=O)cc1F 587914630 AGJDNBVZSDUWHB-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF CC1=CCC[C@@H]2[C@@H]1CC[C@H](C)[C@]2(C)CC1=CC(=O)C=C(O)C1=O 2356799946 PMQYREWIDMVIQT-ITSWUFQBSA-N 314.425 4.305 30 1 DIEF O=C1C=CC=C/C1=C\Nc1ccccc1-c1nc2ccccc2[nH]1 103990771 WWFXHDQUKFJLSG-BUHFOSPRSA-N 313.360 4.221 30 3 DIEF CSCc1cc(C(C)=O)c(O)cc1OCCCCCCC#N 13650536 YPDOLELXKJMUFW-UHFFFAOYSA-N 321.442 4.311 30 1 DIEF C=C1[C@@H](OC(=O)/C(C)=C\C)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495817 PGPPNCWYWQGYAU-HIHOIKOVSA-N 316.441 4.248 30 1 DIEF endogenous,in-man C=C[C@](C)(O)CC[C@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@@]21C 17003409 ANTWOQSCTZFYJO-VDWQKOAOSA-N 306.490 4.473 30 1 DIEF CCOC(=O)[C@@]1(CCCCCCCCc2ccccc2)CO1 40465552 SYCOZDCXZDKRFU-LJQANCHMSA-N 304.430 4.292 30 1 DIEF N#Cc1ccc(Oc2cccnc2)cc1NCc1ccccc1 73297003 GEVHMGOFHPUOOQ-UHFFFAOYSA-N 301.349 4.358 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@]3(C)CC1 101025629 OGWUAOXLICPHRC-MOWSLRDCSA-N 318.457 4.116 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/c1ccc(O)cc1 101656346 CQZIYQPQIZEOJV-PVGUKEHMSA-N 307.349 4.053 30 1 DIEF COc1ccc(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)cc1 225738868 JWZBFNSFOHXQQH-YDFGWWAZSA-N 307.393 4.214 30 1 DIEF C=C[C@@]1(C)CC[C@]2(C)[C@@H](C1)C(=O)C[C@H]1[C@]3(C)CCC[C@@]12OC3=O 238755890 HWECMADGHQKSLK-OLTWBHDESA-N 316.441 4.060 30 1 DIEF C=CCc1cccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c12 587177658 SFCDAEJTKCYKQY-UHFFFAOYSA-N 322.387 4.093 30 1 DIEF N#CC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509041 WZHHTKCYPYVWGH-NRFANRHFSA-N 317.388 4.340 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCCC2)c1 587909426 RJVYCKQWEARVKN-UHFFFAOYSA-N 300.789 4.060 30 1 DIEF CCCCCCCCOC(=O)C=Cc1ccc(OC)c(O)c1 2356442317 XXAONXUZSIUZNS-UHFFFAOYSA-N 306.402 4.318 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@@H]3O 238737829 COTLKOPMPRAKRJ-RTNFRNHWSA-N 302.458 4.125 30 1 DIEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1nccs1 299829195 QPJLEYWIHJQTSC-LLVKDONJSA-N 303.408 4.152 30 1 DIEF CC#CCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820089 OQDSPRNKCJOHFI-BXUZGUMPSA-N 324.237 4.357 30 1 DIEF COc1cc(-c2ccccc2C(F)(F)F)nn1[C@H](C)CC#N 587863390 ZADHZOYQUGMFJE-SNVBAGLBSA-N 309.291 4.052 30 1 DIEF CCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1 2356450953 PBTJWDSMUBVOKC-UHFFFAOYSA-N 306.402 4.318 30 1 DIEF C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 140442163 VSNHOQLHHBHUOE-BBSFQMCSSA-N 304.474 4.249 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2c1CCC2=O 587916490 KYFCEPIDPRXEAW-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF CC1=CC[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC[C@@]2(C)O[C@@H]2CC1 2356464222 BENAJMGICVAPFH-WAPOTWQKSA-N 322.489 4.379 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 2356530006 ZEFZXYIOMPBINF-VUBSUSDNSA-N 316.441 4.385 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC=C[C@@](C)(O)CC[C@@H]12 2356599742 KJXGGBUBHZLVAV-NLWGTHIKSA-N 316.441 4.248 30 1 DIEF COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)cc1OC 40576304 LPZZPMRTMCHFMC-VQHVLOKHSA-N 319.360 4.148 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 95910234 QSQOTWULYOYGRR-FFDAWANBSA-N 306.490 4.475 30 1 DIEF biogenic,in-vitro COc1ccc(/C(O)=C/C=N/c2cc(C(C)(C)C)on2)cc1 104693958 DMUZKNNNBMGWMY-XYZJYNETSA-N 300.358 4.282 30 1 DIEF C=C1CC[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 169364820 XEZKLCMKMVVJHI-HJNYFJLDSA-N 323.480 4.417 30 1 DIEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 253633832 NXGWVXNWOIYZLE-LPYKTLRWSA-N 314.469 4.435 30 1 DIEF CCCC/C(CC)=N\N=C1\SCC(=O)N1Cc1ccccc1 299821294 JTXQGBHTZFDUQF-KRFFEMNTSA-N 317.458 4.074 30 1 DIEF CC[C@H]1OCCC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586914540 WHWRPSFQBGDAPH-IINYFYTJSA-N 323.318 4.126 30 1 DIEF Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 95872440 HATZMBUGJIBSIP-HXUWFJFHSA-N 321.424 4.093 30 3 DIEF C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)C)[C@@H]2C 238779617 SDBKDAAGTOZJDV-GCVCFTOTSA-N 304.430 4.082 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C/C=C\C(C)(C)O 238784581 ROBJKCPQBUMHME-BUHDYWLTSA-N 304.474 4.083 30 1 DIEF COc1ccc(/C=C/C=C/C(=O)c2ccc(OC)cc2OC)cc1 653791884 HZQBWQOMJFZTJA-YDFGWWAZSA-N 324.376 4.165 30 1 DIEF CCCCCCCCC=C[C@@H](O)[C@H](O)CCCCCC(=O)O 2356314575 WBZXABQRBWTVNN-IAGOWNOFSA-N 314.466 4.050 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(OC(=O)C(C)=C[C@H]12)[C@H](C)CC3=O 2356401034 RHLWSBBVSCLFDY-JWDQPFGJSA-N 312.409 4.127 30 1 DIEF CC[C@@H]1C[C@@H]1[C@@H]1OC(=O)CCCC=CCC=C[C@@H]2[C@@H]1C[C@@H]1O[C@H]12 2356407429 YJRNYEWLGNTSHT-OEUDTILKSA-N 316.441 4.034 30 1 DIEF CC(C)=CCCC(C)=CCC[C@]1(C)O[C@@H]1CCC(=CCO)CO 2356476887 LFYMJFPNNFFEMZ-UXHICEINSA-N 322.489 4.308 30 1 DIEF Cc1coc2c1[C@H](C(=O)C(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O 2356780236 PYPZEDQQBAVKFJ-IOHHAYIISA-N 300.398 4.456 30 1 DIEF CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1SC2 6752019 BKKXBSOUILSSET-UHFFFAOYSA-N 314.435 4.006 30 3 DIEF CC(=O)C1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C1 13385470 MRQFLDWSKAQYHQ-FXAWDEMLSA-N 316.441 4.372 30 1 DIEF biogenic CNCCC[C@@]1(c2ccccc2)OC(C)(C)c2cc(C#N)ccc21 40429110 MNHPKYUTSKOFJZ-NRFANRHFSA-N 320.436 4.067 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)C/C=C\[C@@](C)(O)CC/C=C(\C)CC[C@@H]12 169306263 ZTULQXRZMLCWON-FMDFCAQCSA-N 316.441 4.248 30 1 DIEF C=C(C)/C1=C\C=C(/C)CC[C@@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 169354291 OORPPPLXNWRSOK-LEDFHHNDSA-N 316.441 4.392 30 1 DIEF C[C@](O)(c1c(C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)F 587633776 KXSLTUAVFYZAGA-JTQLQIEISA-N 315.188 4.096 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncc(C)cc1SC 587919769 VZCSUHCHYHVFEY-UHFFFAOYSA-N 303.814 4.174 30 1 DIEF COc1ccc2c(c1)[C@](CS)(C(C)(C)C)N(C(C)C)CC2 962092808 NLTDMSQKWFTGCI-GOSISDBHSA-N 307.503 4.133 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]21C 2356440184 QKSJAAYFFAZIIF-IVDHNXQLSA-N 304.474 4.251 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1 2356443825 AIAZQWPYYSEAAV-KNJMJIDISA-N 320.473 4.155 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@]3(C)[C@H]2CC1 38881472 OXIPJTAOVDZSNN-BUJXUYPKSA-N 304.474 4.083 30 1 DIEF COc1ccc(/N=C2\S[C@@H](C)CN2Cc2ccccc2)cc1 103947803 BSZUZGUYIKNSSY-JGWKNBOWSA-N 312.438 4.320 30 1 DIEF CC(/C=C/C=C/C1=CC(=O)C(C)(C)O1)=C\c1cc(Cl)c[nH]1 238744851 WKLOVNZHVUCCBB-FOTIZBECSA-N 303.789 4.446 30 1 DIEF C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)C[C@@H]2OC[C@@]3(C)[C@H]2O)C1 238780453 CFFYNPNYBAFIRT-GNVSMLMZSA-N 302.458 4.245 30 1 DIEF N#Cc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1C(F)(F)F 586904779 BAYFVECWAZRMQF-UHFFFAOYSA-N 317.270 4.202 30 1 DIEF CC1(C)CCC(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)CC1 587961381 FQPKPSLBWZAKHH-UHFFFAOYSA-N 302.809 4.242 30 1 DIEF C=CCc1ccc(Oc2cc(C=CCOC)cc(O)c2O)cc1 2356400550 CEMQKDFRANAKRT-UHFFFAOYSA-N 312.365 4.278 30 1 DIEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@@H]3[C@H](C(C)C)CC[C@@]3(C)C[C@]12O 2356446289 DJXIIUFLBYBOFZ-LBXNTXCASA-N 304.474 4.371 30 1 DIEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@H](C)[C@@]23C=CC(=O)[C@@]13C 2356498668 DTEDIGLLXLATOQ-QFCFMDMOSA-N 316.441 4.082 30 1 DIEF CCCCCCCCC[C@]1(c2ccccc2)OC(=O)NC1=O 44070125 YLTYTVMUCPQFQH-GOSISDBHSA-N 303.402 4.289 30 1 DIEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\CC/C(C)=C/C[C@H]12 238733654 YOAADYNXXZGBQN-DXMJRANHSA-N 316.441 4.489 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C[C@@H]1O 238740795 ZVWZBKWRDAIJLK-XUMMFJMYSA-N 302.458 4.291 30 1 DIEF O=C1c2ccccc2/C(=C\C#Cc2ccccn2)N1c1ccccc1 61969097 YWSNEKRNVCWNNS-RCCKNPSSSA-N 322.367 4.135 30 3 DIEF CSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C(=O)C(C)C 95413 ZICVUFVHHBJOAG-UHFFFAOYSA-N 319.817 4.093 30 1 DIEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@@]1(C)O[C@H]31 100782560 SVKMTDSTFGJBCS-VOSBZBMHSA-N 302.458 4.366 30 1 DIEF endogenous,in-man C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1=O 238735083 XSAIAQPPQRTIGN-BIQFIRCYSA-N 302.458 4.291 30 1 DIEF C=CCc1cccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12 587176792 ROXDGTRWAPXAAZ-UHFFFAOYSA-N 318.355 4.228 30 1 DIEF CCCCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@@H](C)O1 1857633979 ZGNIXHQDTHZTEH-YPMHNXCESA-N 322.401 4.159 30 1 DIEF CCCCCCCCCCCCC=CC[C@@H](O)C[C@H](O)CO 2356519365 YPZCQHSGCUITIP-MOPGFXCFSA-N 314.510 4.348 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 95912691 VWLUMJKLKPQBCX-PWVZLHOSSA-N 306.490 4.475 30 1 DIEF biogenic,in-vitro C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2[C@@H](O)C1 238745994 NOMCEPDYZFZNLH-KUIXFMFUSA-N 304.474 4.083 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2C[C@H]1O 14656466 BXDBZZUQTQKCEI-GHSJJHLASA-N 304.474 4.083 30 1 DIEF endogenous,in-man O/N=C(\Nc1ccccc1)c1cccnc1Oc1ccccc1F 72183087 FWDDVEXWSSNWPM-UHFFFAOYSA-N 323.327 4.261 30 1 DIEF CC1=C2CC/C(C)=C/C[C@H](O)[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 169361303 YCFWYGHHOGCWPB-MOJZIPHJSA-N 318.457 4.077 30 1 DIEF C=C[C@@]1(C)CC[C@]2(CO)C3=CC[C@@H](O)C(C)(C)[C@H]3CC[C@H]2C1 238784627 XHDDXJBGGUJQQL-OVWALXMSSA-N 304.474 4.085 30 1 DIEF C=CCc1cccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c12 586878478 FEIFSLICTGOTOW-QXMHVHEDSA-N 304.349 4.160 30 1 DIEF N#Cc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502050 DROJTWMOTIRMDY-LJQANCHMSA-N 303.361 4.144 30 1 DIEF COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1S 587919110 SJUKPEPIGSHKPD-UHFFFAOYSA-N 304.798 4.046 30 1 DIEF C=C1C(=O)[C@H]2C[C@H]1CC1=C2[C@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1 2356337432 YYIGLYHVYDZXAF-BROHORATSA-N 300.442 4.047 30 1 DIEF C=CCc1cc2c(cc1O)C(C)(C)[C@@H](Cc1ccc(OC)cc1)O2 13453210 ASYNVUZEFUTORE-HXUWFJFHSA-N 324.420 4.411 30 1 DIEF CCCOc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)cc1 142900391 CCCBSSAYSCQKLM-MRXNPFEDSA-N 321.420 4.072 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O 238773838 COTLKOPMPRAKRJ-HQWWHFISSA-N 302.458 4.125 30 1 DIEF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587196855 YXKVALYKULQOFE-NSHDSACASA-N 324.815 4.306 30 1 DIEF COc1cc2c(C#Cc3cc(Cl)ccc3OC)cccc2cn1 587911038 FQGDEYOTUDBDIV-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF COc1ccc2c(C#Cc3cc(Cl)ccc3OC)ccnc2c1 587911060 GOQWMRXCECQJGA-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CCCCCCCCCN(C)c1ccc(F)c(C(=N)N)c1F 1857548413 OWKLSUGNGPQBAG-UHFFFAOYSA-N 311.420 4.436 30 1 DIEF COc1cccc(OC)c1C(=O)/C=C/c1ccccc1Cl 29053685 OYTYKHIOPCMGEF-ZHACJKMWSA-N 302.757 4.253 30 1 DIEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](NCc4ccccc4)C3)c2c1 64436415 BQENGMFJJUYDFE-ZWKOTPCHSA-N 315.420 4.465 30 1 DIEF Cc1nc(C2CC2)sc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587013159 XXDWXMXNUWTSMM-UHFFFAOYSA-N 314.801 4.397 30 1 DIEF C=C1[C@H]2CC(=O)[C@H]3[C@](CC[C@H]4C(C)(C)CCC[C@]43C)(C2)[C@@H]1O 2356621292 UZNMRHPFFCKMCN-GNNUITGDSA-N 302.458 4.125 30 1 DIEF CC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356699725 HHRQDCTVPDWUBI-XVSDVWIESA-N 302.414 4.146 30 1 DIEF C#C/C=C\CCCCCCC#CC#CCCC/C=C\C#CCO 38603725 QZOMSTWCVSLZGH-WLXZLGQWSA-N 306.449 4.245 30 1 DIEF Cc1c/c(=N/N=C\C=C/c2ccccc2)c2ccc(F)cc2[nH]1 64585706 HAAUTLHLTHBEAI-SDQKOXRMSA-N 305.356 4.215 30 1 DIEF Cc1ccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)cc1 169310737 GEHRGZJVRVIDCB-QZQOTICOSA-N 319.360 4.281 30 1 DIEF C=C[C@]1(C)Cc2c(OC(C)=O)ccc(OC)c2C[C@@H]1C(=C)C 238734839 QCFQEHNXVNMRPG-VQIMIIECSA-N 300.398 4.104 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ncccn2)cc1 587906399 DMOSZOMQJGWDAO-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OCC(F)F)c1 587915479 VXFRTEMVUHGPRG-UHFFFAOYSA-N 322.738 4.392 30 1 DIEF C=CCc1cc(/C=C/C(=O)c2cccc(OC)c2)c(OC)cc1O 1857563162 PYVRRNQGSAZCFI-MDZDMXLPSA-N 324.376 4.034 30 1 DIEF COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccncc1 1857747865 GXIRCERKASIIMQ-QPJJXVBHSA-N 323.392 4.331 30 1 DIEF CCCCCCCCCCCCNCCCP(=O)(O)O 36178239 ATXJVJPQVHFGIA-UHFFFAOYSA-N 307.415 4.065 30 1 DIEF Cc1c/c(=N/N=C/c2ccc(Cl)cc2)c2ccc(F)cc2[nH]1 45167554 IYQXPAVBBYCXSC-KEBDBYFISA-N 313.763 4.204 30 1 DIEF COc1cccc2c(N/N=C\c3ccc(Cl)cc3)ccnc12 48307392 CEEOMZJSOYOPNP-JAIQZWGSSA-N 311.772 4.343 30 1 DIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1OC1CCCCC1 82153098 XSXPSWNRPWFIHB-UHFFFAOYSA-N 308.385 4.112 30 1 DIEF C=C[C@]1(C)CC[C@@]2(O)[C@@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 238754500 JGNUPOAWXFVDFX-CFSBILQPSA-N 306.490 4.309 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O 299808826 VCLOBFBJUDXQFF-GGPKGHCWSA-N 318.457 4.472 30 1 DIEF C=CCc1cccc2nc([C@@H](C)[C@H](O)c3ccc(OC)cc3)[nH]c12 587936968 NGXHBRLAJWGHLN-DJJJIMSYSA-N 322.408 4.137 30 1 DIEF O=C(/C=C/C=C/c1ccncc1F)/C=C/C=C/c1ccncc1F 1857618176 PNXLEHGEXRWYMI-VYUKIJHXSA-N 324.330 4.163 30 1 DIEF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)[C@H](O)C2=O 2356543059 KTBLWUQBIXVFDQ-PMTYORKPSA-N 302.458 4.435 30 1 DIEF C=C1CCC=C(C)CC[C@H]2[C@H](CC=CC(C)(C)O)C(=O)OC[C@@H]12 2356613857 ZZTRCQYPYKJCGX-BZSNNMDCSA-N 318.457 4.186 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1C[C@]1(C)O[C@H]1CCC(C)=CCC[C@]2(C)O 2356836037 KWKFMUOQTUUORT-OROIIQQLSA-N 320.473 4.155 30 1 DIEF CC1=C(CCC2=CC(=O)OC2)[C@]2(C)CCCC(C)(C)[C@@H]2CC1=O 14619731 PYQGOKBLFCVMKS-PXNSSMCTSA-N 316.441 4.372 30 1 DIEF biogenic C=C[C@@]1(C)CC(=O)Oc2c(O)c3c(c(C)c2C1)CCCC3(C)C 14827742 IDTJPDQPPZBFSH-HXUWFJFHSA-N 314.425 4.358 30 1 DIEF biogenic CC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@@H]12 38482391 LWCPMCAZCAZIDQ-LUZGOERCSA-N 316.441 4.344 30 1 DIEF CCCCCC#CCC#CCC#CCC#CCC#CCCC(=O)O 38789026 IPDRUBVLXFRNPJ-UHFFFAOYSA-N 320.432 4.009 30 1 DIEF CC(C)c1cc2c(c(O)c1O)[C@@]1(C=O)CCCC(C)(C)[C@@H]1CC2 96909127 RCVGXYUBWJMZTF-MGPUTAFESA-N 316.441 4.430 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCCC2=O 169369739 DVVYOMPMEOUSAP-PFIYWFKMSA-N 316.441 4.363 30 1 DIEF N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533930 ZIQUUWCORMYFEL-INIZCTEOSA-N 309.390 4.205 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)C2=CC[C@@]1(O)C3 2356335708 DGKNOMBMBJXZGO-ZVEHZALQSA-N 300.442 4.189 30 1 DIEF CC=CC(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@@H]1C(C)C 2356392341 ZHFWUAVHXOJRBC-WDYCEAGBSA-N 302.414 4.002 30 1 DIEF C=C(CCC=C(C)C)[C@@H]1C[C@@H]2C=C(C(C)C)[C@H]1C(=O)[C@@]2(C)O 14616032 WRAJYVCWLBXQEW-BOLBYERCSA-N 302.458 4.457 30 1 DIEF N#Cc1c(O)nsc1Nc1ccccc1Oc1ccccc1 28707448 NEUBXIKXSYHRSM-UHFFFAOYSA-N 309.350 4.256 30 1 DIEF CNCc1ccc(C#N)cc1Oc1ccc(Cl)c(Cl)c1 34052172 QFWNAKAETMKRTM-UHFFFAOYSA-N 307.180 4.377 30 1 DIEF C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O 34182973 AYUACHYEJHHUQA-XOBRGWDASA-N 312.409 4.225 30 1 DIEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)C[C@H](O)C[C@]12C 35259381 SWIIQEZMLWUBRB-CWNDDPNYSA-N 304.474 4.251 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1[C@@]2(C)CC[C@H]3C[C@@]3(C)[C@@H]2CC[C@@]1(C)O 238735477 BRAYABJZDYAJCB-BDBHOTGSSA-N 306.490 4.307 30 1 DIEF C=C[C@@]1(C)CC[C@@]2(O)[C@H](CC[C@@H]3[C@](C)(CO)CCC[C@]32C)C1 238739743 JGNUPOAWXFVDFX-XRNRSJMDSA-N 306.490 4.309 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]cc(C=O)c12 587911547 VJGREJVCSLXHTJ-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF N#CC[C@@]1(C2CCC2)c2ccsc2CCN1Cc1cccnc1 963005118 GUKLVWWJYCRRDO-LJQANCHMSA-N 323.465 4.110 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(CO)=CC[C@@H]12 2356479294 KXVIJXIRUBWYDB-RBUKOAKNSA-N 316.441 4.250 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC=C[C@](C)(O)CC[C@@H]12 2356599743 KJXGGBUBHZLVAV-NSHGMRRFSA-N 316.441 4.248 30 1 DIEF C=CCC1=CC=C/C(=C\Nc2ccc(Br)cc2)C1=O 104026858 DNUIFHZDNLUHMR-ACCUITESSA-N 316.198 4.386 30 3 DIEF CCCCCCCCC/C=C1\CC[C@@H](CN2CCOCC2)C1=O 73278713 DJBFJQYPTAWVDL-VBIXMBBUSA-N 321.505 4.365 30 1 DIEF CCCC1(O)C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 101634692 JIUSIBKOPCNAIN-IAGOWNOFSA-N 320.436 4.374 30 1 DIEF C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 257561086 VAQFTHFEFSWPGQ-XIKSMUEASA-N 306.490 4.475 30 1 DIEF endogenous,in-man C=CCn1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511077 CXLFPNVDDWVLIY-IBGZPJMESA-N 307.393 4.259 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2n[nH]cc2c1Cl 587902502 GDXMHZCWWYKHOG-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2noc(C)n2)c1 587905173 NWKMJOUEVIHFPR-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c2ncccc12 587911344 PWVFKMPRCMOJBB-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2c(OC)cccc12 587911353 QESODAURTDECEY-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CC(C)(C)[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1 15937161 RYPRRHPYQDRROR-ZWKOTPCHSA-N 312.457 4.186 30 3 DIEF C=C(CC/C=C(\C)CC(=O)CC(C)C)[C@H](O)CC/C(C)=C/CO 14654995 VKHDETPVJBOHTK-QFPNVKNWSA-N 322.489 4.354 30 1 DIEF N=C(N)c1sc2cc(C#Cc3ccccc3)ccc2c1Cl 72109863 PLVCXGUCCWTPEO-UHFFFAOYSA-N 310.809 4.239 30 1 DIEF O/N=C(\CSc1ccccc1)c1cccc(Br)c1 95572324 MMYKUGCCHDDYTD-JQIJEIRASA-N 322.227 4.420 30 1 DIEF CCCCCCCC(=O)c1c(O)cccc1CC(=O)OCC 169326650 YBHVWOPGUQSGOW-UHFFFAOYSA-N 306.402 4.041 30 1 DIEF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(C#N)cc2[nH]1 587069044 HJTIMRNAVKMTCC-NSHDSACASA-N 323.783 4.464 30 1 DIEF C=CCOc1cccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587397888 BRLWKUHTEMMTLP-FQEVSTJZSA-N 323.392 4.023 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1NC(C)=O 587901330 ZNEAESCQPPIVOG-UHFFFAOYSA-N 313.784 4.015 30 1 DIEF O=[N+]([O-])c1ccc(N/N=C2/CCCC[C@H]2c2ccccn2)cc1 13138953 IIJFBNOBHYARNW-IENXAOORSA-N 310.357 4.116 30 3 DIEF CCC[C@]1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21 17372 NQNDJICKBDRTND-GOSISDBHSA-N 314.360 4.028 30 1 DIEF CC(C)c1ccc2c(c1)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C(=O)O1 14618989 UKOKENMLXFNPEJ-WOJBJXKFSA-N 310.393 4.265 30 1 DIEF biogenic,in-vitro Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccsc2)n1 29125574 GMDWNQKWHZCRCZ-UHFFFAOYSA-N 306.312 4.123 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@@H](CO)[C@H](CC[C@H]12)C3 95912094 ACXLVKYMISNUFD-BHNCTZQBSA-N 304.474 4.207 30 1 DIEF biogenic,in-vitro CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]21)[C@@]1(C)O[C@H]31 104376075 SVKMTDSTFGJBCS-WCOWFJNTSA-N 302.458 4.366 30 1 DIEF in-man C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=C(C)C)[C@H]2C 238748636 NKTAEKGPSITXNF-QSFMABPGSA-N 316.441 4.392 30 1 DIEF C=CCN([C@H]1CCc2ccccc2C1)[C@H]1CC(=O)c2ccccc21 253685342 WSLAEHPEARLNKL-RXVVDRJESA-N 317.432 4.360 30 1 DIEF CCCCCCCCOC(=O)c1ccc(O)c2ncccc12 504659818 YKHNNZLMYRHIDM-UHFFFAOYSA-N 301.386 4.458 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2c(C(F)(F)F)cc(F)cc2[nH]1 587157912 PGMKBYBJXQGCIT-UHFFFAOYSA-N 323.224 4.399 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1N 587916052 AXBLFMLCDMGXEK-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C=O)CCC[C@]43C)(C2)[C@H]1O 2356617198 UGPWQPGNYXBMQZ-JHQBWLJPSA-N 302.458 4.125 30 1 DIEF CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](CO)O1 14096573 FNEOHTTZLPHOSX-KZNAEPCWSA-N 300.483 4.198 30 1 DIEF O=[N+]([O-])c1ccc(/C(Cl)=N/Nc2ccccc2)c(Cl)c1 27619364 MZDKUCREELXAKW-LGMDPLHJSA-N 310.140 4.261 30 1 DIEF C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 33830765 MJHWZTRFACWHTA-CHDXTAOESA-N 306.490 4.476 30 1 DIEF CCCCCCCCNC(=O)Oc1cccc(OC(C)=O)c1 44069362 KPHRPXWRDLYOKQ-UHFFFAOYSA-N 307.390 4.061 30 1 DIEF COc1ccc(/C(O)=C/C=N/Cc2ccc(F)cc2)cc1OC 101896080 RUTOOVNUUXJMCG-HFSVPXTQSA-N 315.344 4.013 30 1 DIEF CN1CCC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 102964779 LPGUUEFSUWHOPN-WJJKDBDQSA-N 317.473 4.088 30 1 DIEF CC1=C2CC[C@@]3(C)O[C@H]3CC/C(C)=C/CC[C@]3(C)O[C@@H]3[C@H]2OC1 140133533 YQMVVGOORZXUKZ-GEQUWTOYSA-N 318.457 4.317 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(Cl)c1F 587916687 SHJGDNNLMPDOPQ-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF Cc1ccc(C(=O)/C=C\c2nc3ccc4ncccc4c3[nH]2)cc1 587965863 PWZXTPFPXXEAJJ-KHPPLWFESA-N 313.360 4.316 30 1 DIEF C#CCN[C@H]1CCc2c(SCc3ccc(F)cc3)cccc21 1857570303 LAEDFNJGIBFTSA-SFHVURJKSA-N 311.425 4.328 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 2356488076 YMYLSONMRJEVBJ-LWASTNQWSA-N 318.457 4.321 30 1 DIEF C=C(C)CN(CC)Cc1coc(-c2ccccc2OCC)n1 72180214 VJGGROGBLKVQHE-UHFFFAOYSA-N 300.402 4.138 30 1 DIEF CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1 84618870 SBFMJJXBXQCQMQ-UHFFFAOYSA-N 318.420 4.202 30 1 DIEF C=C1C(=O)O[C@H](CCc2ccccc2)[C@H]1CCc1ccccc1 299829279 RJPJTORCLPJVCS-VQTJNVASSA-N 306.405 4.350 30 1 DIEF C=CCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445232 IWISURYBELXHCF-UTKZUKDTSA-N 320.388 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2n[nH]cc12 587911496 UJWRHQXHNRJGGK-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@]2(O)C1 2356511377 HNMFJVHWNMPQGF-YDGZCJQPSA-N 318.457 4.005 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C 2356763848 VBJNSFFFEBGPIC-HNCUJDHCSA-N 318.501 4.165 30 1 DIEF CCCCCCCCC(=O)C=CC=CC(=O)CCCC(=O)O 2356870967 XVRGWTKWKCRREP-UHFFFAOYSA-N 308.418 4.243 30 1 DIEF CCCCCCCCC[C@H](O)[C@H](O)CCCCCCC(=O)O 102183450 JIUABTQMUFTVLS-DLBZAZTESA-N 316.482 4.274 30 1 DIEF CC(C)(S)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531791 JVCANYMZENMTRN-GOSISDBHSA-N 304.455 4.388 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCCCN2 587911398 ROTRSILEVZROBY-UHFFFAOYSA-N 311.812 4.497 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)n(C(F)F)c1C 587914936 JIMPRWOIMODALL-UHFFFAOYSA-N 320.726 4.125 30 1 DIEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)O[C@@H]2CC=C2CO[C@H](O)[C@H]21 2356465223 KNLLXERQHPCIRN-SPBYYHCPSA-N 320.473 4.218 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC(C)=CCO 2356517826 VWLUMJKLKPQBCX-JRBPQWBISA-N 306.490 4.475 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H]3C=O 15256202 ZCTUNYRXJKLWPY-QLVFJVLCSA-N 316.441 4.075 30 1 DIEF endogenous,in-man N=C(/N=C/c1cccc2ccccc12)Nc1nc2ccccc2[nH]1 98084554 YFASIBQQSFSTTE-CIAFOILYSA-N 313.364 4.182 30 1 DIEF C#C[C@@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587208789 ZHNRFOXRMCVDLM-CYBMUJFWSA-N 309.368 4.499 30 1 DIEF C#Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524075 NBPZVLPQAIKBFC-JOCHJYFZSA-N 316.400 4.427 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(O)ccc2c1 587910010 HLENNUZUKWCNDT-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2[nH]c(O)cc2c1 587917990 XXZINTLSWUOPSE-UHFFFAOYSA-N 315.731 4.074 30 1 DIEF CC#Cc1nc2cc(OCCCCC)c(Br)cc2[nH]1 587953306 JPSHKGLEXZGALL-UHFFFAOYSA-N 321.218 4.266 30 1 DIEF CC1=C[C@H]2O[C@@](C)(CC[C@@H]2[C@]2(C)CO2)[C@H](O)CCC(C)=CCC1 2356449227 FVNDVDDHIZTLES-MDMHHNQBSA-N 320.473 4.157 30 1 DIEF CC(C)=C1C=C2C(=O)C[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 2356789880 DVLOHIXQSQOMSK-OJAHFUOMSA-N 302.458 4.437 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C#N)ccc2c1 587908976 NXKGQOLDEXZWGH-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF CC1=C[C@H]2O[C@@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@H](O)CCC(C)=CCC1 2356449228 FVNDVDDHIZTLES-MFKWGIFDSA-N 320.473 4.157 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@@H]12 2356539465 PGYRSUFCGXKLPM-AEFFLSMTSA-N 316.441 4.106 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 13780188 WKKBRRFSRMDTJB-RAUXBKROSA-N 318.457 4.021 30 1 DIEF CCCCC1=C2c3ccc4n[nH]nc4c3C[C@]2(CC)CCC1=O 34633847 QUCNJOJHJPTUQH-IBGZPJMESA-N 309.413 4.217 30 1 DIEF C=C[C@@](C)(O)[C@@H]1C[C@H]2C(=CC[C@@H]3C(C)(C)CCC[C@]23C)C(=O)O1 238746284 QOFQWOMFHBNCOY-HRYJEPKJSA-N 318.457 4.018 30 1 DIEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc4c(c3)OCO4)[nH]c12 587625065 ZQEXEZJMGRVTNG-UHFFFAOYSA-N 310.740 4.397 30 1 DIEF NN=C(N)c1ccc2cc(/C=C/c3ccc(Cl)cc3)ccc2c1 1857638412 NVKGOBGVNWDHSG-OWOJBTEDSA-N 321.811 4.243 30 1 DIEF C=CCc1ccc2c(c1O)C(=O)C[C@H](c1ccc(Cl)cc1)O2 1857768915 QVQDZTCSERVRJK-MRXNPFEDSA-N 314.768 4.481 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@H]2CCCC3(C)C)C1=O 2356756158 ZNDSHGZCMLRDEX-YPMHNXCESA-N 302.414 4.139 30 1 DIEF C/C(=N\Nc1nc2ccccc2o1)c1cc2ccccc2cn1 3993849 CQYWNLWTQUEJRG-CIAFOILYSA-N 302.337 4.212 30 1 DIEF CC1(C)CCc2c(C(=O)/C=C/c3ccc(O)cc3)ccc(O)c2O1 5762352 IHXFKGYLEMDOHV-WEVVVXLNSA-N 324.376 4.098 30 1 DIEF O/N=C(\CSc1cccnc1)c1cc(Cl)sc1Cl 95572259 WHEDWWKOXDNLCS-OQLLNIDSSA-N 319.238 4.421 30 1 DIEF N#Cc1nc(Cl)cc2nc(CCc3cc4ccccc4o3)[nH]c12 586904258 UFZCVRGKDSGDBW-UHFFFAOYSA-N 322.755 4.014 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2cnc3ccccc3c2[nH]1 587067372 WRYPHRBEZRQYNZ-UHFFFAOYSA-N 317.779 4.473 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ccc(C)nc2n1 587913632 ZNAFCTYYTWWLIQ-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(F)c1Cl 587915245 MPHLUIYAKXJJRZ-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1OC(F)(F)O2 587915857 YBGQBMICEBHIDF-UHFFFAOYSA-N 322.694 4.070 30 1 DIEF C=CCc1cc(/C=N/O)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857573026 UJBKXYUPLWDYKQ-UDWIEESQSA-N 309.365 4.030 30 1 DIEF C[C@@H]1C[C@@H]2[C@H]3O[C@H]3CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 1857587185 YRSAWJAAXVCUOW-VIPRTCNFSA-N 302.458 4.222 30 1 DIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356409193 BJIYGXNZLPKDHO-JOMPHRNESA-N 318.457 4.343 30 1 DIEF C=C1C(=O)O[C@H]2CC(C)=CCC=C(C)CCCC(CO)=CC[C@H]12 2356616211 SXRMBYZSTKWCAI-MOPGFXCFSA-N 316.441 4.250 30 1 DIEF N#Cc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1 587023276 HINDEOBUYXRWEW-UHFFFAOYSA-N 302.362 4.225 30 1 DIEF CC(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587066377 AZRLLXXDKRBFHW-UHFFFAOYSA-N 308.768 4.127 30 1 DIEF COc1ccc(F)c(CC#Cc2cc(Cl)ccc2OC)c1 587916232 GTGZTAIAHRIZLJ-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2C12CC(F)(F)C2 963199802 YZAJMQIDRPMLNW-SFHVURJKSA-N 324.374 4.434 30 1 DIEF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NO)CC[C@H]12 2356613948 CWINRPKWTQFSKW-SPHXVARUSA-N 305.462 4.220 30 1 DIEF CCOc1ccc(/C=N\n2cc(-c3ccccc3)[nH]c2=S)cc1 3309405 GLQOGUNUNKSELM-UNOMPAQXSA-N 323.421 4.494 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@H](C(=O)O)[C@H](CC[C@H]12)C3 6499755 KVKFKHMIIMGSRS-XKBPDVHJSA-N 318.457 4.299 30 1 DIEF biogenic,in-vitro CC(C)c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1 12489398 JUDQYDLFAXADFA-RGVLZGJSSA-N 307.349 4.373 30 1 DIEF C[C@]1(C=O)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CO)[C@H](CC[C@H]12)C3 100780606 ACXLVKYMISNUFD-KSLKBLKXSA-N 304.474 4.207 30 1 DIEF endogenous,in-man C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)/C(CO)=C/CC/C(C)=C/C[C@@H]12 238762379 VJBXUPCUANWSEP-IQFNMTBPSA-N 304.474 4.395 30 1 DIEF C=C(C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2 238779427 XZTRMDZIAICQAJ-LBPRGKRZSA-N 302.370 4.060 30 1 DIEF Cc1ccccc1C(=O)Nc1cc(C#Cc2ccccc2)ccn1 299826787 SUSNXIUROBKLKH-UHFFFAOYSA-N 312.372 4.042 30 1 DIEF C=C(C#Cc1cc(Cl)ccc1OC)CN1CCCCCC1 587899239 YFMMOQDRDIBXFC-UHFFFAOYSA-N 303.833 4.132 30 1 DIEF COc1ccc2c(c1)[C@@](CS)(C(C)(C)C)N(C(C)C)CC2 962092809 NLTDMSQKWFTGCI-SFHVURJKSA-N 307.503 4.133 30 1 DIEF CCCN1[C@H](c2ccccc2CC#N)c2ccccc2C[C@H]1C 963244926 YDWJJLCSPFLMQW-IIBYNOLFSA-N 304.437 4.499 30 1 DIEF CCCCCCCCNC(=S)Nc1nc(C)c(O)c(C)c1C 1857647706 GHZGCGLWHKNINN-UHFFFAOYSA-N 323.506 4.359 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@@H]2C1 2356396336 IKYRTDCRZLGSRA-UELOQWINSA-N 304.474 4.083 30 1 DIEF COc1ccc(OC)c(/C=C/C(=O)SCc2ccccc2)c1 73404082 QLHPCZXBGPWUCT-DHZHZOJOSA-N 314.406 4.177 30 1 DIEF C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)C[C@H](O)C[C@]21C 238752885 USNLWGSHMJHWQY-NCZYBVTLSA-N 318.457 4.343 30 1 DIEF biogenic N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587501447 BPLOWYMBEMTEJP-IBGZPJMESA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(C=O)cn2C 587908629 DBGLKLLJWNUEDI-UHFFFAOYSA-N 323.779 4.053 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@@]21C 2356551382 CYVDNLSWCPUNBX-KWXDATOUSA-N 304.474 4.249 30 1 DIEF N#CC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 13491912 CNIDOVFNKPSGRM-HXUWFJFHSA-N 318.420 4.163 30 1 DIEF C=CCOc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1 27524940 WFZFOOZDNOYRJR-JLHYYAGUSA-N 324.376 4.165 30 1 DIEF C=CCOC[C@]12C[C@@]1(CCCC)c1cc(Cl)ccc1NC2=O 38147729 KPGPQYOEQRXLFV-ROUUACIJSA-N 319.832 4.313 30 1 DIEF CC1=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 96023497 ISMVMNHPEDSOTR-OPLZCHAUSA-N 300.442 4.478 30 1 DIEF CCCc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1 113410497 FECHTTSNOKDBOC-KRWDZBQOSA-N 319.448 4.106 30 1 DIEF C=C1CCC[C@@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@H]2O 238777975 KKUYFJMPBSOTQV-JCIGALNYSA-N 304.474 4.227 30 1 DIEF CCc1c(C#Cc2cc(Cl)ccc2OC)cccc1C(=O)O 587901061 XREYUIOCNCCWNX-UHFFFAOYSA-N 314.768 4.009 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2CCCC3=C(C(=O)OC3)[C@@H]21 2356427150 QDXVVRSPPZAIPP-HJWJTTGWSA-N 316.441 4.180 30 1 DIEF CCC1=CC(=O)[C@H](C)[C@@H]([C@H](C)c2ccc(C)cc2C=CCO)O1 2356761703 WXBORBNFASCHJC-QEEYODRMSA-N 314.425 4.002 30 1 DIEF CC(C)CC(C)(C)N/C(=N\c1nccs1)Nc1ccncc1 13232480 AMEFRKXPUQIGOF-UHFFFAOYSA-N 317.462 4.052 30 1 DIEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 139567910 QPSIIKWZPZNTQE-NGZXWKFYSA-N 302.458 4.125 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)C/C=C/[C@@](C)(O)CC/C=C(\C)CC[C@@H]12 169306267 ZTULQXRZMLCWON-QXYXVYFBSA-N 316.441 4.248 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(F)c1OC 587916529 OAGYQXGODPYQRG-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF C[C@H]1COC2=C1C(=O)C(O)=C1C2=CC=C2C(C)(C)CCC[C@@]21C 15161460 BSYAFKNFPLZUGV-YBTHPKLGSA-N 312.409 4.384 30 1 DIEF biogenic COc1ccc(/C=C(\C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 103235354 ATCNMAIMQDUBLR-MZXMXVKLSA-N 323.348 4.289 30 1 DIEF O=C1/C(=C/c2ccc(OC(F)(F)F)cc2)Cc2ccccc21 169441926 MFDUQQCWOVVOAZ-UKTHLTGXSA-N 304.267 4.408 30 1 DIEF C=C/C(C)=C\C[C@@H]1C(=C)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C 238789887 HLOCMMHCYCJIHS-JDOLVTGXSA-N 302.458 4.457 30 1 DIEF N#Cc1ccc(/C=N/c2cc3cccnc3c(Cl)c2N)cc1 299826629 HJLWDKMTATYEII-LSHDLFTRSA-N 306.756 4.093 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccoc1Br 587912226 JBWCIEOUUNXCPB-UHFFFAOYSA-N 311.562 4.104 30 1 DIEF Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)O 1857757528 YDHASUKLSKLYSA-RGVLZGJSSA-N 305.333 4.303 30 1 DIEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1C=CC(C)=O 2356478673 MSYAVAXHELTBKO-UKBAYJJMSA-N 304.430 4.084 30 1 DIEF CC1=C[C@H](O)[C@H](C(C)(C)O)CC[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356791304 GOAFLRUBBSJMJG-AJYBTWMASA-N 322.489 4.139 30 1 DIEF CC1=C2CC3=C(C[C@@H]2OC1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3=O 14618983 INNJOCWSMUTRRL-ABSDTBQOSA-N 314.425 4.124 30 1 DIEF biogenic C=C(C)CC(=O)/C=C(\C)CCOc1ccc2ccc(=O)oc2c1 15122287 MHBHKIGMBRHPJH-SDNWHVSQSA-N 312.365 4.044 30 1 DIEF CC(C)C1=CC(=O)C([C@@]2(C)CCCC(C)(C)[C@@H]2CC=O)=CC1=O 44352290 JCLGBJLXHLKJPT-AZUAARDMSA-N 316.441 4.069 30 1 DIEF biogenic,in-vitro Cc1c/c(=N/N=C/c2ccccc2Cl)c2cccc(C)c2[nH]1 45167816 AKDOSYMIHKZYLE-RGVLZGJSSA-N 309.800 4.373 30 1 DIEF O/N=C(\C=C\c1ccc(F)cc1)c1ccc(Br)cc1 84596683 YQLKLOOKOGSZLP-DFMGRHGTSA-N 320.161 4.480 30 1 DIEF N#Cc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1O 587188568 QFMCPYVVZDTMCT-UHFFFAOYSA-N 304.136 4.114 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnoc2)cc1 587906754 REUQTMQARPEISX-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@@H]12 2356640874 UAHPLSNQJJUUKS-DMUMMCEESA-N 316.441 4.489 30 1 DIEF CC(C)C[C@H](C(=O)NCC#N)c1ccc(-c2ccccc2)cc1 13525560 ACUIHGJHWPHNRR-IBGZPJMESA-N 306.409 4.123 30 1 DIEF C=C1[C@H](OC(=O)/C(C)=C\C)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495810 PGPPNCWYWQGYAU-QOHURYTPSA-N 316.441 4.248 30 1 DIEF endogenous,in-man CC1=C(CCC2=CC(=O)OC2)[C@]2(C)CCCC(C)(C)[C@H]2CC1=O 14619733 PYQGOKBLFCVMKS-XLIONFOSSA-N 316.441 4.372 30 1 DIEF biogenic O=C(c1ccc(-c2ccccc2)cc1)[C@H]1O[C@@H]1c1ccc(O)cc1 103168484 JEPBITHRNBSMDI-NHCUHLMSSA-N 316.356 4.382 30 1 DIEF Cc1ccccc1/N=C/c1c(C)nn(-c2ccc(F)cc2)c1O 104695681 FNIUBVKHBHKKPF-RGVLZGJSSA-N 309.344 4.084 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC[C@@H](O)[C@]4(CO4)[C@]3(C)CC[C@@H]2C1 238752961 DNWOEBSKFPAKBW-UVIHBWEYSA-N 304.474 4.325 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)[C@H]2CC1 238777157 DOYIFPWFLYRUJU-HRSMJWBKSA-N 302.458 4.291 30 1 DIEF CCCCCCCC(=O)NCCCc1nc2cccc(C)c2[nH]1 587228045 GBBVFPAVUUYSLV-UHFFFAOYSA-N 315.461 4.281 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC[C@H]3OC3(C)C)COC(=O)[C@@H]12 2356752476 SLBDTTJOIFSXFG-KURKYZTESA-N 316.441 4.346 30 1 DIEF Cn1c2ccccc2c(=O)c2cc(C#Cc3ccsc3)ccc21 15934043 HUXGUXSUIIDFGM-UHFFFAOYSA-N 315.397 4.153 30 3 DIEF CC1=C(CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O 14619738 MOSHRBDKOZMXHA-FXAWDEMLSA-N 316.441 4.372 30 1 DIEF biogenic,in-vitro C=C(CC/C=C(\C)CC(=O)C=C(C)C)[C@H](O)CC/C(C)=C/CO 15113962 UAAZTLQDFUORHE-QFPNVKNWSA-N 320.473 4.274 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C[C@H]3OC3(C)C)COC(=O)[C@@H]12 40401305 SLBDTTJOIFSXFG-UICJQUNNSA-N 316.441 4.346 30 1 DIEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1 73169208 PSTFRJOJZBSYAC-SFHVURJKSA-N 308.377 4.156 30 1 DIEF COc1ccc(-c2[nH]c3cc(C#N)c(C#N)cc3c2Cl)cc1 299864667 RTFXNOSCBHDQDX-UHFFFAOYSA-N 307.740 4.240 30 1 DIEF O=C(/C=C/c1ccc(F)cc1)c1coc2cc([N+](=O)[O-])ccc12 587280304 RSZXZGCFBGJSBB-FPYGCLRLSA-N 311.268 4.376 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1cocn1 587901456 DFMLKVMUGNOJDK-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(C#N)cc2[nH]1 587935758 VHJHTNVMICXEJV-UHFFFAOYSA-N 315.376 4.015 30 1 DIEF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccc(C#N)c(F)c1 963236885 GRCYKBKLIJGWBH-XOBRGWDASA-N 308.400 4.443 30 1 DIEF C=C1C[C@@]2(C(=O)Nc3ccc(Cl)c(Cl)c3)C=CC(=O)[C@@H]1C2 53296560 FFWZSRIJPOMKRU-BZNIZROVSA-N 322.191 4.023 30 1 DIEF CCCCc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1 72107240 ZJIASXKAZRDVKB-MFOYZWKCSA-N 310.349 4.057 30 1 DIEF C=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169307070 VVCJPKYUROBSPS-JBACZVJFSA-N 309.453 4.027 30 1 DIEF N#Cc1cccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12 587110228 WXTXNKREMXNKIK-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF C=C(CCC#N)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587732671 MCTNKBXRFOOLIB-MEBBXXQBSA-N 323.209 4.023 30 1 DIEF N#Cc1ccc2c3c([nH]c2c1)-c1cc(-c2ccncc2)ccc1C3=O 653890276 LTBBEOTYYIIJFZ-UHFFFAOYSA-N 321.339 4.313 30 1 DIEF Cc1sc2c(c1C)CCN[C@]2(c1ccc(C#N)cc1)C1CCC1 963016344 YIUZTDPKXQGYKY-FQEVSTJZSA-N 322.477 4.426 30 1 DIEF C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]1O 2356400180 SLUDROBUTDEEIP-RBUKOAKNSA-N 316.441 4.392 30 1 DIEF CC1=C[C@H](O)CC(C)=C[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@H]2CC1 2356787410 BKMZKRNFKRICFB-FRYIKTPZSA-N 318.457 4.077 30 1 DIEF C=C1CCC[C@]2(C)CC=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@]12O 2356817176 DIKLHVIOSUFYII-ZRNYENFQSA-N 304.474 4.371 30 1 DIEF C=C(C[n+]1ccc(-c2ccc(OC)cc2)cc1)c1ccccc1 29135051 DYXAWFHQWUIRQP-UHFFFAOYSA-N 302.397 4.363 30 1 DIEF C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccncc1 95572520 WXAJRSZRSUCILI-JAIQZWGSSA-N 312.373 4.180 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1C#N)CC2=O 587469957 QZCXJEIDGDNVEC-HXUWFJFHSA-N 321.376 4.097 30 1 DIEF Cc1ccc(-c2c(C#N)c(O)nc3c2C[C@H]2C[C@@H]3C2(C)C)cc1 653720582 JBIXERLVEQRHKI-BBRMVZONSA-N 304.393 4.320 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)C[C@H](O)[C@@]2(C)O[C@@H]2CC1 2356443827 AIAZQWPYYSEAAV-MFKWGIFDSA-N 320.473 4.155 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC(C)=CCO 2356550880 MJHWZTRFACWHTA-ZRNYENFQSA-N 306.490 4.476 30 1 DIEF C=C1C[C@@]23C(=O)C[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2CC[C@H]1[C@@H]3O 2356577483 FKUNRSJLNKRKMY-NRCWBNPGSA-N 302.458 4.125 30 1 DIEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)c1ccoc1 26144778 ITEYUFDTMSEENI-HBWRTXEVSA-N 318.457 4.473 30 1 DIEF Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)nc2)cs1 137298090 MBTBTXCERVSBDR-UHFFFAOYSA-N 315.401 4.190 30 1 DIEF CC1=C2[C@@H](O)C/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 169291551 ZLZPIHHAJYNCAU-MJJJDQIWSA-N 318.457 4.077 30 1 DIEF C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@H]1C 238772915 FRCNFVPZHHRRPQ-BLRDAJAISA-N 302.458 4.147 30 1 DIEF N#Cc1c(-c2c[nH]c3cc(F)ccc23)[nH]c2cccc([N+](=O)[O-])c12 587645851 MIDHHRZCYVVDMK-UHFFFAOYSA-N 320.283 4.235 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc[nH]n2)cc1 587906534 JMXFEFHKIUYKCF-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C#N)c2c1 587907874 WJRWIOTZKGMHPY-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF C=CC(C)=CC[C@H]1[C@]2(CO2)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 2356806709 VWQNLIAHGOKMCP-QBYKVAOYSA-N 304.474 4.491 30 1 DIEF C=CC[C@@H](N[C@@H](CO)c1ccccc1)c1ccc2ccccc2n1 28646706 LOTCPSFNWDPBBI-CTNGQTDRSA-N 318.420 4.175 30 1 DIEF CSc1cnc(-c2cccs2)c(C(F)(F)F)c1C#N 87528802 GQRYFYZPKOWESQ-UHFFFAOYSA-N 300.330 4.422 30 1 DIEF in-vitro C=C1CC[C@@H]2CCC3=C([C@@H](CC(C)=CC(=O)C1)OC3=O)C2(C)C 299806845 YKYLWLYNDKXVIF-RHSMWYFYSA-N 314.425 4.290 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Cl)c1N 587899421 CXBIPWCAYCIMHY-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF CCC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1 1772577704 KRGKROFYCQRKRF-UPDPCAOVSA-N 321.424 4.491 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](C1)[C@H]1C[C@H]3[C@]2(CCC[C@@]3(C)C(=O)O)O1 2356540812 ADCVPVSPVHTOOY-BHHNFVLOSA-N 318.457 4.417 30 1 DIEF C[C@@]12CCC(=O)C(O)=C1CC[C@H]1[C@@H]3CCCC(=O)[C@]3(C)CC[C@H]12 26294849 DVVYOMPMEOUSAP-SIVYLPKNSA-N 316.441 4.363 30 1 DIEF Cc1cc(-c2ccnc(Nc3cccc(C#N)c3)n2)cc(C)c1O 45228349 VZKXOFJJRFDWLJ-UHFFFAOYSA-N 316.364 4.081 30 1 DIEF N#Cc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)cc1C(F)(F)F 95573750 HIARVNWKXCAYTM-OCCSQVGLSA-N 308.303 4.260 30 1 DIEF COc1cccc(/C=C/C=C/C(=O)/C=C/c2cccc(O)c2)c1 169348551 DDISUWZCHLDVAF-DBEURBAASA-N 306.361 4.253 30 1 DIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)cc1C)CC2=O 587468235 IZAOGMIQDXHQGV-IBGZPJMESA-N 321.376 4.231 30 1 DIEF C=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@]2(C)[C@@H]1OC(=O)C(C)=CC 2356434975 LHZDXRMTFYWFRM-QMIHWGKISA-N 314.425 4.312 30 1 DIEF C=C[C@]1(C)CC2=C([C@H](O)C1)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O 2356582938 CVEPYMRHNKKURK-AOHSKODXSA-N 304.474 4.227 30 1 DIEF CC1(C)CCc2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O1 2356711296 RMXCKYBKEZVFGV-UHFFFAOYSA-N 324.376 4.098 30 1 DIEF C=C1[C@H](OC(=O)/C(C)=C\C)C[C@@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 39130841 PGPPNCWYWQGYAU-CQYWTIFHSA-N 316.441 4.248 30 1 DIEF O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc(Cl)cc1 72116632 JTUIMFNPXVPXTJ-ONNFQVAWSA-N 309.752 4.023 30 1 DIEF C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3C(C)(C)CCC[C@]23C)C1=O 85995645 AYUACHYEJHHUQA-VLIAUNLRSA-N 312.409 4.225 30 1 DIEF Cc1csc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)n1 299825743 FLWWHHDFDQKHRE-LBPRGKRZSA-N 317.435 4.460 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(C)cc2)c1 587909526 UBGBUIDEGQTZDI-UHFFFAOYSA-N 322.795 4.243 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1OC(C)(C)C2 587911423 SUFNKRHHSMRNBP-UHFFFAOYSA-N 312.796 4.462 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cn1 587914546 IYYASRWWBNIWKL-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF COc1cc(CCC=CC(=O)CCc2ccccc2)ccc1O 2356448057 NOHMOWQGVDSLNY-UHFFFAOYSA-N 310.393 4.092 30 1 DIEF C(=N\Nc1ncnc2sc3c(c12)CCCC3)\c1cccs1 33384137 JJXQJLVNRQFYQY-LSCVHKIXSA-N 314.439 4.078 30 1 DIEF C=C1C(=O)[C@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2[C@H](O)C[C@H]1C3 85957879 CNFJKVOXPKJCBT-ODSSTKGDSA-N 302.458 4.125 30 1 DIEF C=C1CC[C@@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 86031641 WSCIOJNUJRINER-OMQSBVIBSA-N 304.474 4.393 30 1 DIEF C=C1CC/C=C(/C)CC[C@@H]2/C(=C\C[C@H]3OC3(C)C)COC(=O)[C@@H]12 169370577 SLBDTTJOIFSXFG-MZSKOSGISA-N 316.441 4.346 30 1 DIEF C[C@H]1[C@H]2CC=C3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CN1C 255197602 BAJWHHVEJZLQNO-IZSGYEDXSA-N 323.480 4.145 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C 2356438584 KYUNUNFBPZMSAD-FLXNRXMOSA-N 318.457 4.018 30 1 DIEF C=C(CCC=C(C)CC(=O)CC(C)C)[C@H](O)CCC(C)=CCO 2356478185 VKHDETPVJBOHTK-HXUWFJFHSA-N 322.489 4.354 30 1 DIEF CC(C)=CCC[C@H](C)[C@H]1[C@@H]2C(=O)O[C@@H]1CC(C)=CCC[C@@H]2C=O 2356494529 GRLNWAMTNFMKLI-UURKPOQGSA-N 318.457 4.472 30 1 DIEF C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 14486102 GVGJRXSJJHLPGZ-RUSOHIBLSA-N 318.457 4.011 30 1 DIEF endogenous,in-man C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@@H](Br)C1(C)C 14710559 DDROGZIGNULDJY-GUTXKFCHSA-N 301.268 4.460 30 1 DIEF biogenic CCOC(=O)/C(C)=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 473152213 SRYUENSPMDGGLE-HWXWCHGHSA-N 318.457 4.474 30 1 DIEF C#Cc1cccc(-c2nc3cc(C)c(Br)cc3[nH]2)c1 586881081 TWNKKXNLGGJPMH-UHFFFAOYSA-N 311.182 4.282 30 1 DIEF CCCc1c(O)ccc2c1O[C@]([C@@H](C)C#N)(C(C)(C)C)CC2=O 587469915 PYBRKQXWACOGQQ-HXPMCKFVSA-N 315.413 4.254 30 1 DIEF CCOc1cc(F)c(F)cc1C#Cc1cc(Cl)ccc1OC 587915994 ZMPAYRWRLNHYOZ-UHFFFAOYSA-N 322.738 4.425 30 1 DIEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@]3(C)CC[C@@H]12 2356439443 QXGXQFHTSZQPIJ-QTGPRJIVSA-N 302.458 4.291 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@H]2C1 2356582137 CCMQQNVLGMWUBD-AAGDOZHDSA-N 304.474 4.083 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2c1 586887402 UCAFCBQNGWRLED-IFXJQAMLSA-N 319.795 4.459 30 1 DIEF COc1cccc(CCC(=O)c2coc3cc(C#N)ccc23)c1F 587277921 HXMZFEIGJXZMRL-UHFFFAOYSA-N 323.323 4.268 30 1 DIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1N=[N+]=[N-])O2 587389513 LMJMUHJOQRHJSB-KRWDZBQOSA-N 308.341 4.400 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(O)c2ccccc12 587909897 BYTXSGXTUKOHMB-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(SC(C)C)nc1 587919858 ZHTPVYRBCCJSNE-UHFFFAOYSA-N 318.829 4.039 30 1 DIEF CCCCCCCOc1cc(-c2ccccc2)nc2ncnn12 653699923 PVGQGQIWVKSXCK-UHFFFAOYSA-N 310.401 4.141 30 1 DIEF CC(C)=CC(=O)CC(C)=CCOc1ccc2ccc(=O)oc2c1 2356460793 JONVYPGHELSEDP-UHFFFAOYSA-N 312.365 4.044 30 1 DIEF C=C[C@@]1(C)Cc2c(OC(C)=O)ccc(OC)c2C[C@@H]1C(=C)C 2356646830 QCFQEHNXVNMRPG-APWZRJJASA-N 300.398 4.104 30 1 DIEF C=C[C@H](C)CC[C@@H]1CCC[C@]2(CC[C@H](C)[C@@H](CCCO)O2)O1 2356705115 VZAZVJQJHJTESF-FKSLSLAPSA-N 310.478 4.442 30 1 DIEF C=C(CCCC)C(=O)c1ccc(O[C@@H](C)C(=O)O)c(C)c1C 28713765 WXDNGBVQZSMKFX-AWEZNQCLSA-N 304.386 4.084 30 1 DIEF CCCCc1nc(Cl)c(/C=C/C(=O)c2cccs2)n1C 72112624 AUBGQDLCNDIXOO-CMDGGOBGSA-N 308.834 4.374 30 1 DIEF N#C[C@H](Nc1cccnc1)c1ccccc1OCc1ccccc1 103262900 PHMLSWNWEYXISC-IBGZPJMESA-N 315.376 4.337 30 1 DIEF C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC[C@@H](C)C(=O)O)[C@@H]2C[C@@H]1CC3 205255363 OTSJYWFBWZYZTG-FUCXWFLUSA-N 316.441 4.385 30 1 DIEF C#C[C@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587208790 ZHNRFOXRMCVDLM-ZDUSSCGKSA-N 309.368 4.499 30 1 DIEF CC#CCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820092 OQDSPRNKCJOHFI-SMDDNHRTSA-N 324.237 4.357 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(S)c(F)cc1C 587916000 ZXLSPRXUGSIFSS-UHFFFAOYSA-N 306.789 4.485 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC1 2356383780 YQMVVGOORZXUKZ-UEDWAMCQSA-N 318.457 4.317 30 1 DIEF CCC(C)(C)C1CCC(=NNC(=S)Nc2cccnc2)CC1 13684344 ILRLMHZVQOFSEQ-UHFFFAOYSA-N 318.490 4.350 30 3 DIEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2)cc(OC)c1OC 40147394 HPHVDRUNDXVEHM-WGDLNXRISA-N 324.376 4.008 30 1 DIEF O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(Cl)cc1)(C3)C2)NO 101666127 ONPVMOALGKWBBR-AGCBMJJTSA-N 319.832 4.074 30 1 DIEF C=C[C@]1(C)CC[C@]2(CO)C3=CC[C@H](O)C(C)(C)[C@@H]3CC[C@H]2C1 2356567523 XHDDXJBGGUJQQL-WLWDNUHBSA-N 304.474 4.085 30 1 DIEF C=C1CCC=C(C)CC[C@@H](O)[C@@]2(C)CCC(=C[C@H]1O)C(C)(C)O2 2356785324 ABENTLPUKBXAOM-QWFCFKBJSA-N 320.473 4.059 30 1 DIEF C=C1[C@H](OC(=O)C=C(C)C)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495820 MZPCWAQWDXGSCO-CTPDFVQKSA-N 316.441 4.248 30 1 DIEF endogenous,in-man CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@](C)([C@H]3CO3)CC[C@@H]12 38960801 NQXNNCAQMVIHBL-AWPVFBCSSA-N 320.473 4.135 30 1 DIEF biogenic,in-vitro Cc1c/c(=N\N=C/c2ccccc2Cl)c2cccc(C)c2[nH]1 64574022 AKDOSYMIHKZYLE-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF COc1ccc([C@@H](C)c2ccc(O)cc2)c2[nH]cc(CC#N)c12 84724737 VSFGQNYRFGEQHT-LBPRGKRZSA-N 306.365 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(Cl)c1 587903915 VEHMRDJZHBUVLP-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF CCn1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587908556 APSBJQXWJGVEGE-UHFFFAOYSA-N 310.784 4.118 30 1 DIEF CC1=C[C@@H]2O[C@]2(C(C)(C)O)CC[C@]2(C)O[C@H]2CCC(C)=CCC1 2356807135 WEJILYNMMKGYDC-QGZVKYPTSA-N 320.473 4.299 30 1 DIEF CCOC(=O)[C@@]1(CCCc2ccccc2)OC12CCCCC2 40639236 PNRJPUMBFQIFPN-LJQANCHMSA-N 302.414 4.044 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@@](C)(CC[C@@H](O)[C@]3(C)CO)[C@@H]2CC1 238735044 OJSKJQFODPKTBT-QONVVCGCSA-N 304.474 4.085 30 1 DIEF C=C(C)[C@@H]1CC2=C(C)C(=O)C[C@@H]2[C@H](C)C[C@@H]1OC(=O)C(C)=CC 2356686983 ZKFDRXXLYBOAKO-DEWZPKMOSA-N 316.441 4.392 30 1 DIEF C=C[C@H]1C[C@@H](Cc2ccc(OC)c(O)c2)c2c(O)ccc(C)c21 14455064 STCPYLXDQKLKOB-LSDHHAIUSA-N 310.393 4.414 30 1 DIEF biogenic C=C(CC/C=C(\C)CO)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO 14654961 SLESHBGGKCSEJE-FBOKLZRRSA-N 322.489 4.068 30 1 DIEF C[C@@H]1COC2=C1C(=O)C(O)=C1C2=CC=C2C(C)(C)CCC[C@@]21C 15161458 BSYAFKNFPLZUGV-GIPWTMENSA-N 312.409 4.384 30 1 DIEF biogenic COc1cc(/C=C2\CC/C(=C\c3ccccc3F)C2=O)ccc1O 206609105 PXMIMKBLIYLLJD-NCZFFCEISA-N 324.351 4.370 30 1 DIEF C#Cc1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1 586880685 PYTLKPFHSRNZHX-UHFFFAOYSA-N 315.145 4.113 30 1 DIEF C[C@H](C#N)[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587506992 PPRCRIPQEYKLOZ-XCLFUZPHSA-N 311.425 4.475 30 1 DIEF CCCCCCCCCCCN=c1[nH]nc(-c2ccncc2)o1 1857631773 BHFKYVOFDABPIU-UHFFFAOYSA-N 316.449 4.496 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCC[C@]1(C)O[C@@H]1CC[C@@]2(C)O 2356601390 UORKGCGVAYLWPF-XHHHBCLVSA-N 320.473 4.155 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1[C@@H]3O 2356656472 WAEGYYNVNMJKJG-YDIYEOSVSA-N 318.457 4.011 30 1 DIEF C=CCc1cc(OC)c(OC(=O)C=Cc2ccccc2)c(OC)c1 2356671301 UHRREUFGFZFYBI-UHFFFAOYSA-N 324.376 4.051 30 1 DIEF CC(C)C1=C[C@@H]2O[C@]2(C)CCC=C(CO)CC[C@@H]2O[C@]2(C)CC1 2356790337 FLOUJRCKFNTLIF-VNTMZGSJSA-N 320.473 4.157 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2ccc(F)cc2)C(C)(C)CC[C@H]1O 40865382 PICNSKKMOUFEPK-HQMMISPZSA-N 314.400 4.462 30 1 DIEF CC1(C)CCC[C@]2(C)c3coc(C4=CC(=O)C=CC4=O)c3CC[C@H]12 49872427 QABUNEZGPMXQSA-WIYYLYMNSA-N 324.420 4.401 30 1 DIEF CC1=CC(=O)[C@@H]2[C@@H](C)CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O 71317562 DJXIIUFLBYBOFZ-IKSQAYNDSA-N 304.474 4.371 30 1 DIEF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)([C@@H]4CO4)C=C3[C@H](O)C[C@@H]12 2356653950 MNAWTFGICGSIKM-YDMYOYKNSA-N 304.474 4.325 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@H]3C(=O)C=CC(=C)[C@]3(C)CC[C@@H]2C1 2356738620 PCYIYFKJVBYGAH-CISPMOHPSA-N 300.442 4.067 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)C[C@@H](O)[C@H]2C(C)(C)CCC[C@@]12C 13783691 CLGDBTZPPRVUII-VYMYIBDJSA-N 306.490 4.473 30 1 DIEF Oc1oc(-c2cccc3ccccc23)nc1/C=N/c1nccs1 101488041 UCBHOCLIUFCGGG-VXLYETTFSA-N 321.361 4.408 30 1 DIEF C/C(=C\CC(C)(C)C=O)[C@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@@H]12 205651222 PBZIZIQHMLASIE-XBYJZVECSA-N 316.441 4.084 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]2[C@H](O)C1 238777314 FRQWGBOUKABOHN-HGAKGQHFSA-N 302.458 4.291 30 1 DIEF C=C1[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]2(C)CC=C(C(C)C)C[C@@H]12 2356380416 FUNZMVPIBNOPIO-HLNWXESRSA-N 318.457 4.184 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)=CC=CC(C)(C)O)C[C@H]12 2356654971 RMRMYKUAKMJIOW-HLNWXESRSA-N 304.474 4.393 30 1 DIEF C=CCc1cc(/C=N\O)c(O)c(-c2ccc(O)c(CC=C)c2)c1 42924203 UJBKXYUPLWDYKQ-NDENLUEZSA-N 309.365 4.030 30 1 DIEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 138060168 BPVLHHCARIEPNP-HROONELDSA-N 306.490 4.473 30 1 DIEF Oc1ccc(/C(=N\c2ccc(F)cc2)c2ccc(O)cc2O)cc1 169310744 KZWDEXMYVJJSFV-XUTLUUPISA-N 323.323 4.112 30 1 DIEF in-vitro N#Cc1ccc2c(C(=O)c3c(F)ccc(Cl)c3F)coc2c1 587277604 ACDANYKKSZZLLC-UHFFFAOYSA-N 317.678 4.467 30 1 DIEF C#Cc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c(F)c1 587466979 OOZWNZXBTNVDRH-IBGZPJMESA-N 324.351 4.172 30 1 DIEF CC#CCCCCCCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 587957241 UERQJLVCKYDRIO-UHFFFAOYSA-N 316.376 4.307 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)/C(C)=C/CO 1857600309 ZTIHTXHZJDUOIZ-CBDDKAGISA-N 306.490 4.475 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@]3(O)C(C)(C)CC[C@H](O)[C@]3(C)[C@H]2CC1 27855738 MCDCRJGLZBKTID-CZKCSJLSSA-N 304.474 4.227 30 1 DIEF Cc1ccc2nc(Cl)c(/C=[N+](\[O-])Cc3ccccc3)cc2c1 84739874 RGSZCLJUMLNGKH-MTJSOVHGSA-N 310.784 4.326 30 1 DIEF C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 139401487 ZDLSXZNQQZXTON-SKLBOBKVSA-N 316.485 4.371 30 1 DIEF CCC(=O)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916498 LMCNBFUVMVSOFE-UHFFFAOYSA-N 316.759 4.480 30 1 DIEF Cc1ccc(C)c(C=CC(=O)c2cc3ccccc3oc2=O)c1 2356321612 FRXWZJKJWRCIPQ-UHFFFAOYSA-N 304.345 4.306 30 1 DIEF C=C[C@](C)(O)CCC=C(C)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356490629 PKUIPULYNWMNLR-QUCCMNQESA-N 324.505 4.288 30 1 DIEF CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2356581667 FMTFEIJHMMQUJI-JQHSSLGASA-N 316.441 4.392 30 1 DIEF C=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 2356586867 QQVRIMHAWJJLMU-URKNILKWSA-N 300.398 4.147 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@@]32C[C@H]1OC(=O)C(C)=CC 2356629270 XUECAAQFUXYSPL-JLEOBMEESA-N 318.457 4.424 30 1 DIEF CC[C@@H](C1=C(O)O[C@H]2CCCCC[C@@H]2C1=O)c1ccccc1 6424538 BLNBXVRUTLEPNM-PMPSAXMXSA-N 300.398 4.498 30 1 DIEF COC(=O)c1sc2cc(OC)ccc2c1C#Cc1ccccc1 43078013 UQCCIUJZKLYVTG-UHFFFAOYSA-N 322.385 4.096 30 1 DIEF Cc1nc(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)cs1 137238303 GQBOLRQEFSOSAI-UHFFFAOYSA-N 312.344 4.192 30 1 DIEF C=C(CCC#N)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587731151 HOGGMXVTWNJLSC-BMIGLBTASA-N 323.209 4.023 30 1 DIEF CC1=C(CCc2ccoc2)[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1=O 15164900 FSTZHPYSBDCPKR-BJLQDIEVSA-N 316.441 4.305 30 1 DIEF biogenic C#C[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C#C 96914862 XDTMHGOGPDXGIJ-PMACEKPBSA-N 306.490 4.436 30 1 DIEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)c(Cl)c1 103199053 LOFFPHAVIUZOTM-ONGXEEELSA-N 313.228 4.356 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC/C(C)=C/CO 198420329 MJHWZTRFACWHTA-KNHVHOQFSA-N 306.490 4.476 30 1 DIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\C(=O)O)CO 238747063 YWQXLXJRRXQFAE-WITNYINYSA-N 318.457 4.345 30 1 DIEF C=C(CCC=C(C)CC(=O)C=C(C)C)C(=O)CCC(C)=CCO 2356391413 QFUAYNMUBFLHQN-UHFFFAOYSA-N 318.457 4.482 30 1 DIEF CC(C)=CC(=O)CC(C)=CCC[C@@](C)(O)C=CCC(C)=CCO 2356655991 DKSTUBPHCLFFAR-FQEVSTJZSA-N 320.473 4.274 30 1 DIEF C=C1C(=O)O[C@H]2C=C(COCC(C)C)CCC=C(C)CC[C@H]12 2356766021 FEGNYEBPPADXDB-MSOLQXFVSA-N 304.430 4.204 30 1 DIEF CCCC[N@+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C 261513220 SFSGLKAQIFEAQF-LAUBAEHRSA-O 303.470 4.041 30 1 DIEF COc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586902172 VDUFAZCABFTPED-UHFFFAOYSA-N 314.344 4.231 30 1 DIEF CC[C@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905897 MFLHSYZJOMYGHT-KRWDZBQOSA-N 300.785 4.192 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OCC(C)=C2CC1 2356329807 LZVSZONHJCIUBX-NBYUQASBSA-N 318.457 4.077 30 1 DIEF CC(C)=CCC[C@@H](C=O)[C@@H]1CCC(=CCCC(C)=CCO)CO1 2356396701 UCKHUGXNJNCONK-PMACEKPBSA-N 320.473 4.372 30 1 DIEF CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)C)[C@@H]2C 2356398106 VZOXRQGMYHJLGM-IRWQIABSSA-N 304.430 4.226 30 1 DIEF C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 2356402095 YHEGFONVCRIXBM-ZBCLNLFISA-N 304.474 4.373 30 1 DIEF COc1cc(CCC(=O)C=C(O)C=Cc2ccccc2)ccc1O 2356542530 VDJKFYMBUNXNKW-UHFFFAOYSA-N 324.376 4.058 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]21C 2356551384 CYVDNLSWCPUNBX-VBEQINLCSA-N 304.474 4.249 30 1 DIEF COc1ccc2cc(C#N)c(Nc3cc(C)ccc3OC)nc2c1 269884 NGWYGPKKRJBDJQ-UHFFFAOYSA-N 319.364 4.176 30 1 DIEF C=C(CO)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO 14654958 VFIAQLHHYUJOJN-MNLZMQHZSA-N 322.489 4.068 30 1 DIEF O=C(O)CCCC#C/C=C/CC/C=C/C#C/C=C\Br 34165733 ZCXZAAWYVFPLMM-RIYGMYGFSA-N 321.214 4.049 30 1 DIEF C=CC[C@](N)(CO)CCc1ccc(OCCCCCCC)cc1 43871760 CEBFQOYXVRWMEX-HXUWFJFHSA-N 319.489 4.234 30 1 DIEF NC1=C[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)O1 101369103 SYUHHQRJOBTFBY-IAGOWNOFSA-N 317.388 4.001 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@H]2CC[C@@H]1C3 238784274 DJXDNTHKXUFZMG-QETMQDACSA-N 302.458 4.125 30 1 DIEF C=CCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991163 KRAALARDDATTLR-UHFFFAOYSA-N 301.345 4.270 30 1 DIEF FC(F)(F)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189873 HHVLTJJZPJRCPE-UHFFFAOYSA-N 319.286 4.132 30 1 DIEF CO/C(=C/C(=O)c1ccc2occc2c1OC)c1ccccc1 34348727 AZSIHEYWWIVBPP-LDADJPATSA-N 308.333 4.312 30 1 DIEF CCCCc1ccc(C(=O)/C=C/C(=O)Nc2ccccc2)cc1 95586604 VNVJWMUUCOFKES-CCEZHUSRSA-N 307.393 4.407 30 1 DIEF Cc1n[nH]c(/N=C/C2=C(O)CC(C)(C)CC2=O)c1-c1ccccc1 96006155 FWOJCUJIMPBMOZ-RGVLZGJSSA-N 323.396 4.289 30 1 DIEF N#C[C@H]1C(=N)Oc2c(O)cc3ccccc3c2[C@@H]1c1ccsc1 169691210 PRGLHLMBGDQDEC-UKRRQHHQSA-N 320.373 4.248 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2C[C@H](O)[C@@H]1C3 238755867 UJHUZJXXNIWPNC-RLDYGABPSA-N 318.457 4.011 30 1 DIEF C#CCC1(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)CCCCC1 586877895 VNHACHJVSSIFJO-UHFFFAOYSA-N 318.323 4.110 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(C#N)cc2c1 587908863 KCCWWJKHCLQQJO-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF COCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916383 KAVFXSUCSGNWKO-UHFFFAOYSA-N 304.748 4.034 30 1 DIEF COc1cc(CC#Cc2cc(Cl)ccc2OC)ccc1F 587916765 TUACMTVZGBLRFR-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF CC=C(C)C(=O)C[C@@H]1[C@](C)(O)CC[C@]2(O)C(C)(C)CCC[C@]12C 2356374779 GCFLWOHNWFXNSV-NBYUQASBSA-N 322.489 4.020 30 1 DIEF C=C[C@H]1C[C@H](Cc2ccc(OC)c(O)c2)c2c(O)ccc(C)c21 25706 STCPYLXDQKLKOB-GJZGRUSLSA-N 310.393 4.414 30 1 DIEF biogenic C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 14455756 PLKOJNUQWAKPNC-HEMOKCEJSA-N 318.457 4.177 30 1 DIEF endogenous,in-man CCCCC[C@H](O)c1cccc(OCc2cccc(C#N)n2)c1 25986136 VGAYIFVRKGMCQY-IBGZPJMESA-N 310.397 4.146 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@@H]12 136338120 DFVBARBOGQRBPH-ULYAPGBTSA-N 316.441 4.489 30 1 DIEF C[C@]12CC[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 136819158 RPWPWKCZEURREI-BMSLSITRSA-N 304.405 4.035 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc(C(F)(F)F)c1 587915255 TZBMQMPRUOGEDY-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 1857764344 WKPREOUSQRBCGT-FMIVXFBMSA-N 311.768 4.361 30 1 DIEF C=C1CCC[C@]2(C)CC[C@H](C(=CC=CC(C)(C)O)CO)C[C@H]12 2356578067 CKUKHGMNIYJQQE-ILZDJORESA-N 304.474 4.395 30 1 DIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C2)[C@H]1O 5706476 GVGJRXSJJHLPGZ-MFUXLOJLSA-N 318.457 4.011 30 1 DIEF in-man CCCC[N+]1(C)CCCC[C@@H]1C(=O)Nc1c(C)cccc1C 34007701 SFSGLKAQIFEAQF-OQHSHRKDSA-O 303.470 4.041 30 1 DIEF COc1ccc(C(=O)/C=C/c2cccc3ccccc23)c(O)c1 205295130 BUOAUORPYKUCIG-FMIVXFBMSA-N 304.345 4.450 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\C1=CCOC1=O 238783927 WFORKFWUKJWGDY-ZLMSYNRNSA-N 314.425 4.004 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 2356390905 GPLILBIBCMPMGP-OUUBHVDSSA-N 304.474 4.086 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)[C@@H](O)CC[C@]12C 2356430508 MWGQHKPSIULECF-HPUSYDDDSA-N 318.457 4.343 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]1(O)C=Cc1ccoc1 2356515628 USWFVTHYLJICBA-HOJAQTOUSA-N 314.425 4.386 30 1 DIEF C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356588893 LLZGZIXVEYHIKS-HNXXTFFGSA-N 309.453 4.364 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C/C=C/[C@](C)(O)CC[C@@H]12 195216749 KJXGGBUBHZLVAV-IWOGNGQESA-N 316.441 4.248 30 1 DIEF N#Cc1ccc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2c1 587047364 HOXQLRFAEDDQMR-ZZXKWVIFSA-N 324.727 4.167 30 1 DIEF C=CC[C@H](O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C 2356519122 OFUDNTAMPZZAGY-NMDDUFOESA-N 306.490 4.473 30 1 DIEF O=C1C(O)=Cc2cccc3cc(-c4ccc(O)c(O)c4)cc1c23 14455489 SSVRGFDGBCVDTL-UHFFFAOYSA-N 304.301 4.013 30 1 DIEF biogenic Cc1cc(Cl)cc2c1CC(c1ccc([N+](=O)[O-])cc1)=CC2=O 103169376 ZPLRHINHUSKAGX-UHFFFAOYSA-N 313.740 4.379 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@]3(O)[C@H]2CC[C@@H](O)C3(C)C)C1 238738782 LGUBVSZEFFMTPK-MYOQPVCSSA-N 306.490 4.307 30 1 DIEF COC(=O)/C=C/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 473149767 KIUSDWAFBLEKJH-NQASQMSKSA-N 316.441 4.250 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(S)cc(S)c1 587919129 TUZDNLHINOISQA-UHFFFAOYSA-N 306.839 4.326 30 1 DIEF CC(C)(C)c1ccc(O)c(/C=N/Nc2nncc3ccccc23)c1 1857763027 VCLBJHYCNCPSJB-CIAFOILYSA-N 320.396 4.079 30 1 DIEF C=C1CCC[C@]2(C)CC[C@@H](C(=CC=CC(C)(C)O)CO)C[C@H]12 2356578070 CKUKHGMNIYJQQE-YVWKXTFCSA-N 304.474 4.395 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@H](O)C(=O)C[C@]23C)C1 2356715520 KDXMSTXPVWCEJL-ONCXSQPRSA-N 302.458 4.435 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCc1ccoc1 8681391 XDYGCIOWNPNVIH-DFQSSKMNSA-N 316.441 4.305 30 1 DIEF C[C@@]12CCC(=O)C(O)=C1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CCC[C@H]12 36289391 DVVYOMPMEOUSAP-BRUMVKDWSA-N 316.441 4.363 30 1 DIEF CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O 44418541 UWQUWWRSQDPSOK-RDJZCZTQSA-N 310.434 4.132 30 1 DIEF CCCC[C@@H](O)/C=C\C=C/C(=O)CCCCCCCC(=O)O 238784151 GDCBVHSUEZTUIW-DLTHIFDOSA-N 310.434 4.034 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)n1 587914674 LAXLMIQHQWMNBF-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@@H]12 2356439440 QXGXQFHTSZQPIJ-JMCXLBPQSA-N 302.458 4.291 30 1 DIEF C[C@@]1(c2ccc(F)cc2)OC(/C=C/c2ccsc2)=CC1=O 34463744 BSTXZYFOVKFYGC-OIYOBHNRSA-N 300.354 4.299 30 1 DIEF CCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](C)NC 84670400 IBEMSRLQXXZONA-GBESFXJTSA-N 315.542 4.407 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2c(OC)cccc2c1 587909896 BYEWYFUAQXQSSO-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951831 SYZOJZZYKGXGLB-UHFFFAOYSA-N 324.771 4.081 30 1 DIEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@H](C)[C@@]23C=CC(=O)[C@]13C 2356498670 DTEDIGLLXLATOQ-VZVWMNLFSA-N 316.441 4.082 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1 2356607174 CDNSKXXBCOMGFS-ISHJAKKSSA-N 316.441 4.228 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)C[C@H]2OC[C@@]3(C)[C@H]2O)C1 2356647142 CFFYNPNYBAFIRT-DAUOMPHXSA-N 302.458 4.245 30 1 DIEF CC(=O)OCCCCCCCCC=CCC#CC=CC=CCO 2356730689 AMKFZYKQIUVHKY-UHFFFAOYSA-N 318.457 4.335 30 1 DIEF C#C[C@@H](O)CCCCCCC=CC=CC#CCCC[C@H](O)C=C 2356808698 ZBYBSIUFGLWXSW-NHCUHLMSSA-N 314.469 4.154 30 1 DIEF C[C@@]12CCC[C@@](C)(CO)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 238741399 GLWGNRVCQHGZKE-MAPHFDCTSA-N 304.474 4.161 30 1 DIEF C=CCc1ccc(OCC)c(-c2cc(N)c(O)c(CC=C)c2)c1 473091420 XLTUOJOTYDWBGU-UHFFFAOYSA-N 309.409 4.497 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Cl)c1O 587899636 FJZPYUJHCZYTHQ-UHFFFAOYSA-N 307.176 4.416 30 1 DIEF Clc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1 1857583917 ZCUFEVHIUABIOG-KGENOOAVSA-N 312.844 4.424 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)[C@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C 2356570594 PBWQDXFSQWUXPJ-HILDKZJLSA-N 314.469 4.388 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 66112140 YMYLSONMRJEVBJ-QQXMDYFESA-N 318.457 4.321 30 1 DIEF COc1ccc(/C=C/C(=O)c2cc3ccoc3cc2O)cc1OC 103275848 QIHACMVQZJWATD-HWKANZROSA-N 324.332 4.052 30 1 DIEF C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@H]3C1(C)C 238779504 XAVBAMQBZQMIJG-AWNIMYPJSA-N 316.441 4.082 30 1 DIEF C=C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253634082 ARRQBDZYCGGZAB-DJNOJLIBSA-N 312.453 4.500 30 1 DIEF CC(C)(S)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531792 JVCANYMZENMTRN-SFHVURJKSA-N 304.455 4.388 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc2cccnc2cc1C 587913130 HYZJGGVMFROFOK-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(OC)ccc(F)c1F 587916100 CGDPGKWMBDZSRW-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2c1C(=O)CC2 587916965 URLSKEMVBJBBGW-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)(C)O)CC[C@]2(C)O[C@@H]2CC1 2356799020 TWVBIVWLBIJJLR-JYBIWHBTSA-N 320.473 4.299 30 1 DIEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1c(F)cccc1F 7900428 AYYUIKCRNTVBGJ-RMKNXTFCSA-N 310.303 4.047 30 1 DIEF CN(C)CC/N=C1\c2ccccc2[C@@H]2C[C@H]2c2ccc(Cl)cc21 27081393 MGHIEEBHTYMXQR-QNWGQDPCSA-N 324.855 4.324 30 1 DIEF C[C@H]1N=CN(Nc2cccc(Cl)c2)[C@H]1c1cccc(C#N)c1 29328887 YATJJFUFKKILHN-SJKOYZFVSA-N 310.788 4.012 30 1 DIEF CCCCCCCCCCCC[S@](=O)CC[S@](=O)CC 71296069 YKASBPGSOXRIOV-VQTJNVASSA-N 322.580 4.425 30 1 DIEF CCCCCCCCC(=O)N[C@H](C)c1ccc(O)c(OC)c1 84704030 RZERVUJJTPTKLR-CQSZACIVSA-N 307.434 4.329 30 1 DIEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 103167611 KMWXZPWSTMZZQZ-NRFANRHFSA-N 314.388 4.190 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 238781298 KNZOPMLSEIFABA-DMSQBGTISA-N 316.441 4.489 30 1 DIEF CCCc1c(O)ccc2c1O[C@](C)(CC(C)(C)S)CC2=O 587494933 ZFKZOILWNMHAKI-KRWDZBQOSA-N 308.443 4.167 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nsc2nc(C)ccc12 587921367 WZIUILGQZJZOHH-UHFFFAOYSA-N 314.797 4.062 30 1 DIEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2C1 2356359840 UAPDNZOJLOTHKM-SWBPCFCJSA-N 306.490 4.451 30 1 DIEF C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356391930 IQPNZLYVKOVQGH-IJTPNBLQSA-N 314.469 4.291 30 1 DIEF C=C(C)C/C=C/C(C)=C/COc1cc2oc(=O)ccc2cc1O 13481580 CVFKYVHETQVSKZ-YSADAPTOSA-N 312.365 4.346 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)CC[C@@]12C 238762944 CDNSKXXBCOMGFS-PTLICHBZSA-N 316.441 4.228 30 1 DIEF C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 2356322585 QRHBXQAFGLVWFW-GCYDMAABSA-N 302.458 4.125 30 1 DIEF CC[C@]1(C)OC(S)=Nc2ccc(-c3ccc(C#N)n3C)cc21 13652890 OZHNXRYXILKKOW-KRWDZBQOSA-N 311.410 4.136 30 1 DIEF Cc1ccc2c3c(ccc2c1)OC(=O)C[C@@H]3c1cccc(C#N)c1 29151425 BKNXFYKRNIJWPK-GOSISDBHSA-N 313.356 4.461 30 1 DIEF O=Cc1ccc(/C=C/C(=O)c2ccccc2Br)cc1 84690047 LZJYRGWPUBWLBF-MDZDMXLPSA-N 315.166 4.158 30 1 DIEF C#CCCCOc1ccc(-c2cc(=O)c3ccc(F)cc3o2)cc1 222482461 XOPPDEVHWQBXMP-UHFFFAOYSA-N 322.335 4.391 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@](C)(O)C=CC[C@]2(C)O[C@@H]2CC1 2356800760 REQIXYIVXRBXEU-NMLBUPMWSA-N 318.457 4.077 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1C=O 587900975 SVOWSQUORNCDQT-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902465 VYOWYUQACYQAKM-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF C=C1C(=O)O[C@H]2CC(C)=CCC=C(C)CCCC(CO)=CC[C@@H]12 2356616212 SXRMBYZSTKWCAI-OALUTQOASA-N 316.441 4.250 30 1 DIEF CC(C)C1=C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)C2=CC1=O 28710661 DWDOXTINEVOYSV-FFZOFVMBSA-N 302.458 4.435 30 1 DIEF biogenic C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)OC(=O)C[C@]32C)O1 95909354 VQWXIOITDURSCC-CZAUZLFCSA-N 306.446 4.258 30 1 DIEF biogenic,in-vitro C#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587503471 HBEKLBRHIBSBCW-FQEVSTJZSA-N 320.363 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C(C)=O)c(F)c1 587914735 HBBKZTDNFQYHLU-UHFFFAOYSA-N 320.722 4.229 30 1 DIEF CC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nccs1 1772575139 NGDRIRDAZHSKHQ-WMXYNBJLSA-N 313.426 4.163 30 1 DIEF COc1ccc(C=CC(=O)c2cc(Cl)c(C)cc2O)cc1 2356309414 FKBZDLUUJSGOFZ-UHFFFAOYSA-N 302.757 4.259 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)C(CO)=CCCC(C)=CC[C@@H]12 2356678163 VJBXUPCUANWSEP-VNTMZGSJSA-N 304.474 4.395 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@@]3(C)C(=C)C=CC(=O)[C@H]32)C1 2356738624 PCYIYFKJVBYGAH-IHMBJBNHSA-N 300.442 4.067 30 1 DIEF C=C[C@]1(C)CCC2=C(C1=O)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C 32302224 QEJQGPXJSLFQMR-IQGAEYHTSA-N 302.458 4.435 30 1 DIEF CCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1O 43366169 UDYDCWPTMFFCKV-UHFFFAOYSA-N 324.417 4.491 30 1 DIEF C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@]23C=CC(=O)[C@@]13C 136039700 DTEDIGLLXLATOQ-SVSQPMPBSA-N 316.441 4.082 30 1 DIEF N#Cc1cccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c12 586896678 IFXRLCGEUKWJAB-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF CCCCCCCC(=O)n1ncc2ccc(Cl)cc2c1=O 587652627 XAHRSBOARCVXOJ-UHFFFAOYSA-N 306.793 4.051 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cnn(C)c2)c1 587904079 AUISYPHFRTZAGO-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@]3(C)C/C=C/C(C)(C)O)[C@@]21C 263590260 FCNMAGRNOFIIQV-ATMNWVOGSA-N 302.458 4.291 30 3 DIEF C=CCCCC/C=C/C#C[C@@H](O)CCCCCCC(=O)OC 14494601 FSRPQTYQXGVZDZ-GFOMBABLSA-N 306.446 4.167 30 1 DIEF COC1=CC(=O)c2cc(C)cc(-c3c[nH]c4ccccc34)c2C1=O 14611133 VQJFSWASPVFXFY-UHFFFAOYSA-N 317.344 4.053 30 1 DIEF biogenic C=CC[C@H](Nc1ccc(N2CCOCC2)cc1)C1CCCCC1 103167517 MZPYOPPPHZKHLN-FQEVSTJZSA-N 314.473 4.460 30 1 DIEF N#Cc1ccccc1SCc1nc2cc(F)c(F)cc2[nH]1 586964443 CXYCHKWQQVOXNF-UHFFFAOYSA-N 301.321 4.005 30 1 DIEF N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509054 XEHJMGKKDDGNOZ-LJQANCHMSA-N 303.361 4.144 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cc(Cl)ncc12 587910977 CGVAGZJRNMMTMT-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)[C@@]2(C)CCC=C(C)CO 2356401073 SCWVTPAEQRFEIF-BOQPXBONSA-N 304.474 4.085 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@@](C)(O)CCC=C(C)CC[C@H]12 2356647935 ZTULQXRZMLCWON-GGPKGHCWSA-N 316.441 4.248 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@]3(C)C[C@@H]12 2356669054 LMMZVHYQOQHVCE-YOJMASELSA-N 302.458 4.435 30 1 DIEF C[C@](O)(c1cccc(F)c1)c1nc(-c2cccc(C#N)c2)cs1 61930292 LENQYYJTIUYGGQ-SFHVURJKSA-N 324.380 4.077 30 3 DIEF Oc1ccccc1/C=N/[C@@H](c1ccccc1)[C@H](O)c1ccccc1 18129159 BCYPKVNJMLMPFO-VXTZTNHISA-N 317.388 4.286 30 1 DIEF N#Cc1ccc2[nH]cc(C3=CC[C@@H](N4CCCCC4)CC3)c2c1 29549857 YHEDKBGNEHMPML-QGZVFWFLSA-N 305.425 4.461 30 1 DIEF CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C(C)C)[C@H]2C 238756172 VZOXRQGMYHJLGM-OMWUSAIZSA-N 304.430 4.226 30 1 DIEF C=CC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353748 LUYCSKSDDHRBCD-PKOBYXMFSA-N 312.340 4.225 30 1 DIEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587397775 BAXNPNHRNUOJMB-IBGZPJMESA-N 323.392 4.021 30 1 DIEF N#C[C@H](c1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501197 BKEWDJZOMAICNZ-QUCCMNQESA-N 317.388 4.207 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2cc(O)[nH]c2cc1F 587917964 XDRLJDZEOZQUSA-UHFFFAOYSA-N 315.731 4.074 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C=O)[C@H](O)CC[C@@]3(C)[C@H]2CC1 2356496702 YDVNGHMXZNRYKV-MJUPKGCFSA-N 302.458 4.291 30 1 DIEF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H]1OC1(C)C 13374340 KJDXYWIMMJVFLH-JIIJFUIFSA-N 314.381 4.076 30 1 DIEF CCCCCCCCc1ccc(CCN2CC[C@H](O)C2)cc1 103275314 SCDLEAJFMXPOKO-FQEVSTJZSA-N 303.490 4.199 30 1 DIEF CC(C)C1=CC2=CC[C@@H]3C(C)(C)C[C@@H](O)C[C@@]3(C)C2=C(O)C1=O 238770917 GMNWTFXPXIHJCL-WAWZGNHOSA-N 316.441 4.097 30 1 DIEF C=C[C@@](C)(O)CC/C=C/CC/C=C(/C)COC(=O)/C(C)=C\C 238775472 LCAYDRNPXBOYQE-UVUWXFTHSA-N 306.446 4.496 30 1 DIEF N#Cc1ccc2c3c([nH]c2c1)-c1ccc(-c2cccnc2)cc1C3=O 653861781 PWBIOLZQMKLBQH-UHFFFAOYSA-N 321.339 4.313 30 1 DIEF CC(C)CCn1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772603604 AXFJBRIMZGCFBN-YCVUYAGKSA-N 321.424 4.176 30 1 DIEF CC(C)C1=C/C(=C2\C(=O)C=C3C(C)(C)CCC[C@@]32C)OC1=O 1857556185 LSATWMACXSIBAO-VDUFWMCCSA-N 300.398 4.105 30 1 DIEF C=C1CC[C@H](C(C)C)C=C[C@](C)(O)CC(=O)C[C@@]2(C)CC[C@H]1O2 2356527469 AWEQBHZSWLHAGK-OJAHFUOMSA-N 320.473 4.203 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC[C@](C)(O)C=CC1 2356529288 ABXZFOZVZWDICN-NMLBUPMWSA-N 318.457 4.077 30 1 DIEF CC1=Cc2occ(C)c2C[C@H]2[C@](C)(CCC1)C(=O)C=C[C@@]2(C)O 2356566303 YTKADXOHCDUPNM-YSIASYRMSA-N 314.425 4.230 30 1 DIEF Cn1nc(-c2ccccc2)cc1/C(CSc1ccccc1)=N/O 95578211 NBVBNCJILIOYEB-LVZFUZTISA-N 323.421 4.058 30 1 DIEF C/C1=C/c2occ(C)c2C[C@H]2[C@@](C)(O)C=CC(=O)[C@]2(C)CCC1 136663915 YTKADXOHCDUPNM-SWTOUUJZSA-N 314.425 4.230 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccncc1-c1cccnc1 587902719 NLPBXLNZMWILKK-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(CO)CC[C@]21C 2356787851 BRTDAEHTFOZGBC-ZOSNVWECSA-N 306.446 4.013 30 1 DIEF CC1=CCCC(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@H]2CCC(C)=CCC1 2356804564 ZGAZCBMAGKPFFL-BJLQDIEVSA-N 316.441 4.490 30 1 DIEF Cc1ccccc1/N=C(\N)NC12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 100653312 NSOJADJSIOHGHB-QJTDPOQLSA-N 311.473 4.280 30 1 DIEF CCCCN/C(N)=N/c1cc(C)c2[nH]c3ccccc3c2c1C 103235153 TXFSXPVRQSEYHX-UHFFFAOYSA-N 308.429 4.274 30 1 DIEF CC1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@@]2(C)O[C@H]2CC1 2356795450 MAWQFSWVIFCDGW-FUMNGEBKSA-N 322.489 4.139 30 1 DIEF N#Cc1ccc(C=O)nc1SCc1c(Cl)cccc1Cl 13487728 ZIMDDBUYLJSPMR-UHFFFAOYSA-N 323.204 4.365 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 14505821 TWQIAJPCUCIDQX-XTDQBWQRSA-N 316.441 4.385 30 1 DIEF endogenous,in-man C=CCc1cc(-c2cc(CC=C)c3oncc3c2O)ccc1O 42921070 NBECPUSATIXGLI-UHFFFAOYSA-N 307.349 4.363 30 1 DIEF C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO 64447108 MJHWZTRFACWHTA-COPBVACWSA-N 306.490 4.476 30 1 DIEF C=C1CC[C@@H]2C[C@H]1[C@@H](C(=O)c1c[nH]c3ccccc13)NC2(C)C 73329882 DVXHKPIVRABJGD-SIIHOXLZSA-N 308.425 4.074 30 1 DIEF CC(C)C1=CC2=C(CC1)[C@]1(C)CCC[C@](C)(C=O)[C@@H]1C[C@@H]2O 14442132 DCIMKDWNNQKBSB-HAGHYFMRSA-N 302.458 4.435 30 1 DIEF biogenic Cc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)cc1C#N 587187151 CBGVFEVHGOZDLZ-UHFFFAOYSA-N 301.271 4.429 30 1 DIEF Clc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1Cl 587190861 TZFKHTUYZVUGSG-UHFFFAOYSA-N 320.179 4.420 30 1 DIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(C)(C)C)nc2[nH]1 587191078 NPIHJBXRRHTQIL-GFCCVEGCSA-N 320.396 4.267 30 1 DIEF C=C(CCC#N)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587731157 HOGGMXVTWNJLSC-MEBBXXQBSA-N 323.209 4.023 30 1 DIEF O=C1CCCC/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 27314417 WXBZKFIRSGJCHL-SAPNQHFASA-N 306.361 4.432 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\O 27431480 WNJVMVZIGIACNN-HWFPLNBWSA-N 303.446 4.140 30 1 DIEF CCCCCCCCCCNc1cc(-c2n[nH]c(N)n2)ccn1 44117638 MADGKYFDAKVEBA-UHFFFAOYSA-N 316.453 4.002 30 1 DIEF CC1=C(O)[C@](C)(Cc2c(Cl)cccc2Cl)SC1=O 101033967 JXAQPSOSANSSKN-ZDUSSCGKSA-N 303.210 4.400 30 1 DIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccs1 101720001 NUQDWBRZFDOPJT-WUVIJCSQSA-N 317.410 4.119 30 1 DIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1 101871338 SYJWDLHZPHYXKU-PWVLXBNSSA-N 317.410 4.119 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CCC(=O)/C(C)=C/C[C@@H]12 195386858 MWYQRKSBBTVTOQ-MSCZLIFBSA-N 314.425 4.456 30 1 DIEF C=C1[C@H]2CC(=O)/C(=C\C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C(C)=C\C 257511575 PGPPNCWYWQGYAU-BQZVGZBFSA-N 316.441 4.248 30 1 DIEF endogenous,in-man C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@H]3CC[C@H](O)C(C)(C)C3=CC[C@@H]2C1 2356427621 HTASYHXPILTPQF-BSBBJGLUSA-N 304.474 4.083 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@]1(C=COC1)O2 2356499735 JPRSLSQJXKYAEE-GTAWCEEGSA-N 316.441 4.180 30 1 DIEF CC1=C2C=C3C(=O)c4ccc(O)cc4C(=O)[C@@]3(C)C(C)=C2CC1 2356544746 BNTDFBZWFWETQJ-FQEVSTJZSA-N 306.361 4.144 30 1 DIEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]12 14927906 VAQFTHFEFSWPGQ-JBDAPHQKSA-N 306.490 4.475 30 1 DIEF endogenous,in-man COc1ccc2/c(=N\N=C/C=C\c3ccccc3)cc(C)[nH]c2c1 64585624 MPWVBYKIQPIQPR-XNUQNZKJSA-N 317.392 4.085 30 1 DIEF CCCCCCCCC[C@@H](O)[C@H](O)CCCCCCC(=O)O 102183451 JIUABTQMUFTVLS-IAGOWNOFSA-N 316.482 4.274 30 1 DIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1N=[N+]=[N-])O2 587389514 LMJMUHJOQRHJSB-QGZVFWFLSA-N 308.341 4.400 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O 2356401753 NSNMHKUUPKEUIZ-MDYRTPRTSA-N 316.441 4.228 30 1 DIEF CCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356846554 BXSQKPKBQWZUQF-UHFFFAOYSA-N 311.449 4.415 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@H]2/C=C(\C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1 101131963 AIAZQWPYYSEAAV-CPERAUHSSA-N 320.473 4.155 30 1 DIEF CC1=C2CC/C(C)=C\C[C@H](O)[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1 169361302 YCFWYGHHOGCWPB-SSZFLSMESA-N 318.457 4.077 30 1 DIEF C=C(C)[C@@H]1C/C=C(\C)CC[C@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 238776382 MAFNJZZUTPINDH-FUMUUTCWSA-N 318.457 4.472 30 1 DIEF Cc1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1C#N 587188614 RDGCBRJVDFWFRK-UHFFFAOYSA-N 303.152 4.112 30 1 DIEF N#Cc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502038 DROJTWMOTIRMDY-IBGZPJMESA-N 303.361 4.144 30 1 DIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C#N)(c2ccccc2C)N1 962940402 AOZXHUGAOQPSGN-BTYIYWSLSA-N 315.420 4.168 30 1 DIEF CCC=CC[C@@H]1C=C[C@@H]2C=CC(=O)[C@H]2CC=CCCCC(=O)O1 2356435913 SNQQLXRUAVWDDM-KURKYZTESA-N 314.425 4.312 30 1 DIEF C=C1CC[C@@H]2[C@H](C=C(C)[C@@H](O)CC=C(C)CC[C@@H]1O)C2(C)C 2356791932 JDRQABPTFQOGAP-XWSJACJDSA-N 304.474 4.393 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@@H](O)CC1=CC(=O)OC1 14486439 LASHAKYHWZTYLP-QXOCSCLMSA-N 318.457 4.019 30 1 DIEF biogenic N#Cc1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1 26286257 AZZCHVARXSUFTN-UHFFFAOYSA-N 311.410 4.382 30 1 DIEF CCN(CCC#N)Cc1coc(-c2ccc(Cl)cc2Cl)n1 72181131 VCFDSIUTTXTSSU-UHFFFAOYSA-N 324.211 4.384 30 1 DIEF N#Cc1ccc2c(C(=O)c3nc(Cl)ccc3Cl)coc2c1 587277746 FNMXBUSYYCFKIZ-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1N 587902685 LTBSOWMCZZLQDC-UHFFFAOYSA-N 307.780 4.484 30 1 DIEF CC#CCCCCCCCc1nc2cc(Cl)nc(C#N)c2[nH]1 587956449 CMTQLYGDYHZIQH-UHFFFAOYSA-N 314.820 4.389 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(O)C=Cc1ccoc1 2356515629 USWFVTHYLJICBA-MISYRCLQSA-N 314.425 4.386 30 1 DIEF CC(C)=CCOc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1 2356678105 SKYHYKRWZDQMCS-UHFFFAOYSA-N 324.376 4.339 30 1 DIEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\CC/C(C)=C\C[C@H]12 15154506 YOAADYNXXZGBQN-XANBNMCCSA-N 316.441 4.489 30 1 DIEF O=C(/C=C/c1cc2ccccc2[nH]c1=O)c1ccc(Cl)cc1 27542530 XFEDKGSRDSZTRG-JXMROGBWSA-N 309.752 4.078 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@H]1[C@H]3O 100076593 COTLKOPMPRAKRJ-NGZXWKFYSA-N 302.458 4.125 30 1 DIEF biogenic,in-vitro CC(C)CO/N=C1\CCCCCCCCCCC(=O)NCC1 103209196 IRJGJCSITWOEBG-LVZFUZTISA-N 310.482 4.436 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 169426128 BPVLHHCARIEPNP-JOMPHRNESA-N 306.490 4.473 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587186971 BUJJVSWFVHHVDG-JTQLQIEISA-N 306.756 4.382 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)ccc([N+](=O)[O-])c1C 587899352 BPEARDOILIQNBZ-UHFFFAOYSA-N 315.756 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C=O)cc2c1 587907329 IZKMCWIMAFDHHJ-UHFFFAOYSA-N 310.736 4.307 30 1 DIEF C=C1CCC[C@H](C)CC=C2C(=C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 2356766371 AXCMGKNYSHCRNG-KQOUTXLASA-N 302.458 4.003 30 1 DIEF COc1ccc2c3c([nH]c2c1CC=C(C)C)C(=O)C=C(C)C3=O 1633852 OGAOEVNTXBSKER-UHFFFAOYSA-N 309.365 4.011 30 1 DIEF biogenic C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2[C@H](O)C1 14455808 FRQWGBOUKABOHN-XCVIRLNASA-N 302.458 4.291 30 1 DIEF biogenic,in-vitro Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21 95873076 FQNITDDDUQQKBZ-QGZVFWFLSA-N 321.424 4.227 30 1 DIEF CCC/N=c1\c(/N=C(\O)c2ccccc2)c(O)oc2ccccc12 103636762 FLNZDXHSPIZJOZ-SILNSSARSA-N 322.364 4.085 30 1 DIEF CC1(C)O[C@](c2ccccc2)(c2ccc(Cl)cc2)[C@@H]2O[C@H]21 196481493 OSFIUWUJOSHOGR-JFIYKMOQSA-N 300.785 4.160 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)CC[C@]2(C)O[C@H]2C(=O)C1 2356495965 NKFLLONQDGMPPI-LEAZDLGRSA-N 320.473 4.203 30 1 DIEF C=C1C(=O)[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2 2356527705 HNZQIMRKAQKJCD-DRZXCDEASA-N 316.441 4.219 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@H](C(C)=CC=CC(C)(C)O)C[C@@H]12 2356654968 RMRMYKUAKMJIOW-CGBFIWBNSA-N 304.474 4.393 30 1 DIEF C=C1C(=O)O[C@@H]2[C@@H](O)C(C)=CCCC(C)=CCCC(C)=CC[C@H]12 2356741735 NWGHZCXTUAEYJD-QYZOEREBSA-N 316.441 4.248 30 1 DIEF N#Cc1ccc(C#Cc2ccc3oc4ccccc4c(=O)c3c2)cc1 61969060 APVGAHOWAWGBNE-UHFFFAOYSA-N 321.335 4.218 30 3 DIEF Cc1cc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)ccc1F 14945953 REMZNTHJUDSMFB-UHFFFAOYSA-N 321.359 4.151 30 1 DIEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N 43196711 CILLLUONWCSDCK-BZSNNMDCSA-N 301.515 4.147 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](C(=O)O)C3 101506397 KVKFKHMIIMGSRS-MFUXLOJLSA-N 318.457 4.299 30 1 DIEF C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 238775860 ULKUFLHRMKTVMM-HRLRPISESA-N 318.457 4.328 30 1 DIEF CCCCCCC=CCCCCCCCC(=O)NCC(=O)O 2356344078 YWPIANMBCWTPEE-UHFFFAOYSA-N 311.466 4.445 30 1 DIEF CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2 13657604 PMRYXVLUXDPVDQ-UHFFFAOYSA-N 302.377 4.460 30 3 DIEF CC1=C(c2cc(C(C)C)c(O)cc2C)C=C(C(C)C)C(=O)C1=O 14447706 SFQOHOOISXSOPJ-UHFFFAOYSA-N 312.409 4.332 30 1 DIEF endogenous,in-man C=C[C@@]1(C)CC[C@H]2[C@](O)(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 40873659 RIQATFSOVFFVRX-XSEPRYCASA-N 306.490 4.309 30 1 DIEF Cc1c/c(=N/N=C\c2ccc(Cl)cc2)c2cc(F)ccc2[nH]1 64237785 ZKBXLLOYWZCLRB-JMIUGGIZSA-N 313.763 4.204 30 1 DIEF C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 85875777 NMJUQUGTCLZQRB-AHCCWFRPSA-N 318.457 4.019 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3 103085372 WQBNGXOJBVBQKP-JKAPWZSASA-N 316.441 4.219 30 1 DIEF C#CC[C@@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253635837 GFGIGWKDEBZVMT-WHCXZVHQSA-N 324.464 4.337 30 1 DIEF COc1ccc(Cl)cc1C#Cc1[nH]nc2cc(Cl)ccc12 587912734 XLQLZJVKDAMCIX-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C[C@@H]1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H]4C(C)(C)C(=O)C[C@@]4(C)C[C@@]132 2356806996 AIOQIQOTKKEQMI-QTGSYXEMSA-N 300.442 4.189 30 1 DIEF N#Cc1c(Cl)c2cc([N+](=O)[O-])ccc2n2c1nc1ccccc12 13219098 RLTLLIMCLGWMFF-UHFFFAOYSA-N 322.711 4.074 30 1 DIEF Nc1ccccc1C#C/C=C\C#Cc1ccccc1C(F)(F)F 40880758 RIVMZDYIDPOHHA-UPHRSURJSA-N 311.306 4.247 30 1 DIEF CC(=O)OC/C(=C/c1ccccc1Cl)C(=O)c1ccccc1 103275454 CCXRNDMIXJQXPW-WJDWOHSUSA-N 314.768 4.169 30 1 DIEF CC(C)=C1C(=O)C[C@@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 299836337 YUVBUOIJKQKXOJ-VJNPQNOSSA-N 318.457 4.197 30 1 DIEF COc1ccc(/C=C/C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1 587279574 LXVHZQGOKURPEO-RUDMXATFSA-N 323.304 4.246 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)cc1)CC2=O 587470635 VFBLWHKVECVPEH-HXUWFJFHSA-N 321.376 4.097 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(Cl)nc1C 587902773 ALTDYXXVCDWQGL-UHFFFAOYSA-N 306.192 4.414 30 1 DIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@H](C#N)c2ccccc2)N1 962950675 SJGZYFPUVCZGTN-FQELHTAISA-N 315.420 4.441 30 1 DIEF O=C1/C(=C/c2cc(Cl)cc(Cl)c2)Cc2cc(O)c(O)cc21 27553120 LXOZMTFIQRFHFH-BCTAIJSYSA-N 321.159 4.227 30 1 DIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(C)=CCC[C@@](C)(O)[C@@H]2O1 299811604 JRIWYQNERQUJOM-BZIXAJQCSA-N 304.474 4.490 30 1 DIEF Cc1ccc2c(c1C(=O)C[C@@H]1C[C@@H]1C)C(=O)C(=O)C(C(C)C)=C2 2356430865 TUEMIKSAUYUUDK-JSGCOSHPSA-N 310.393 4.029 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@@]1(O)CC3 2356632809 HOXXRBTYZMUKTD-BVTPCJTOSA-N 318.457 4.155 30 1 DIEF C=C[C@]1(C)Cc2c(OC(C)=O)ccc(OC)c2C[C@H]1C(=C)C 2356646832 QCFQEHNXVNMRPG-QFBILLFUSA-N 300.398 4.104 30 1 DIEF O=CCCCCCCCC1=CC=CCN1CCCCCC=O 2356868370 XASIXAFKTHCVRF-UHFFFAOYSA-N 305.462 4.431 30 1 DIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 13401177 VAQFTHFEFSWPGQ-VRCPBSEVSA-N 306.490 4.475 30 1 DIEF in-man O=C(/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1)c1cc[nH]c1 28116719 MKQNZEDJGQTSFS-YVLHZVERSA-N 311.312 4.119 30 1 DIEF CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C#N)c1 95587618 MFWQQZDFOLECGR-IUXPMGMMSA-N 319.335 4.500 30 1 DIEF CCCC1=C(C/C=C(\C)C/C=C/C(C)C)N=C(O)[C@](C)(O)C1=O 100076602 CFXXCKIWSIISPX-ZLBSQSMZSA-N 319.445 4.270 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@]1(O)C3 169663850 DMNRMQZQSQMOKH-YRIPFXIYSA-N 304.474 4.063 30 1 DIEF C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC=O)O2 238773367 HCEDAWHMHNNSFI-BRMIGGSTSA-N 322.489 4.117 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)OC[C@@H]12 253666852 PGYRSUFCGXKLPM-LCDWPSFKSA-N 316.441 4.106 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nc(Cl)ccc12 587911602 WUOWOOBYKRKSTJ-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ncc(SC)cc1F 587916749 QULSBQWNGHTDKP-UHFFFAOYSA-N 307.777 4.004 30 1 DIEF COc1cccc2c(N/N=C/c3ccc(Cl)cc3)ccnc12 45191239 CEEOMZJSOYOPNP-RGVLZGJSSA-N 311.772 4.343 30 1 DIEF Cc1ccc2[nH]c(C)c/c(=N\N=C/c3ccccc3Cl)c2c1 64608411 YHJAKZPZWMYCAQ-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF CC(C)[C@H]1CC[C@]2(C)C[C@]3(O)C(=CC(=O)[C@H]3C)[C@@H](C)CC[C@@H]12 71329789 JJHOOGDZTIBHQQ-CCOVMOLUSA-N 304.474 4.371 30 1 DIEF C#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587526824 SZSZMXGYFWTZKG-HXUWFJFHSA-N 302.373 4.253 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(C)=O)c[nH]c12 587911704 NPRGVRLFTZHIRD-UHFFFAOYSA-N 323.779 4.432 30 1 DIEF C#Cc1ccccc1[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21 963115180 ZUXNFCYJVPQUCY-GOSISDBHSA-N 316.231 4.384 30 1 DIEF CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356549213 VKCBWKQXIOUPPP-AILWYZJWSA-N 314.469 4.435 30 1 DIEF O=C1C=CC=C/C1=C1/C[C@@H](c2ccccc2)N(c2ccccc2)N1 103917808 HUUOOAFCWQWRDC-PKTISDMASA-N 314.388 4.092 30 3 DIEF C=C(C)[C@@H]1Cc2c(OC)cc(CCc3ccc(OC)cc3)cc2O1 14824712 SKPAJAFKEWWMTJ-IBGZPJMESA-N 324.420 4.369 30 1 DIEF biogenic C[C@H]1C(CCO)=CC(=O)[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 96907184 BTSFFSVCCBVQFJ-REDDJGESSA-N 304.474 4.373 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)[C@@]3(C)C[C@@]12CC3=O 100751900 HPMIXSLEZMNNIP-WBCYEJBOSA-N 300.442 4.478 30 1 DIEF Cc1c([C@@H](C)S)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586993591 JCYLUCRRFUDLCB-SNVBAGLBSA-N 321.401 4.451 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C1(CC1)CN2 587908666 GAOGMANIVVCADL-UHFFFAOYSA-N 309.796 4.206 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)c(F)cc(F)c1F 587915371 MPVFVNRECJODFC-UHFFFAOYSA-N 314.665 4.305 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@H]1C(C)C 2356546395 KSNCJWJBHSJBQD-QXAKKESOSA-N 316.441 4.392 30 1 DIEF C=C1CCC=C(C)CC[C@@H](O)[C@@]2(C)CCC(=C[C@@H]1O)C(C)(C)O2 2356785323 ABENTLPUKBXAOM-NLWGTHIKSA-N 320.473 4.059 30 1 DIEF COc1cccc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1 35899609 XMSNLWSZWZJHBU-UHFFFAOYSA-N 323.270 4.387 30 1 DIEF Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1C 64497373 DRAAEEWYJUUHOS-UHFFFAOYSA-N 308.410 4.381 30 1 DIEF N#Cc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1 73139440 HNMCJPTZHDRQFH-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF CC(C)/C(Cl)=N/OC(=O)Nc1ccc(Br)cc1 73403631 SBRHCMDMRTVYMD-GDNBJRDFSA-N 319.586 4.206 30 1 DIEF CC1=CC(=O)C[C@@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@@]12O 238787187 SULKXQMMQODDRN-HIBPSGHXSA-N 320.473 4.084 30 1 DIEF CCC[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O 253695106 YUAOGPIMAPNIIB-YRYYUTHUSA-N 302.458 4.269 30 1 DIEF CC[C@@H]1OCCC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586914539 WHWRPSFQBGDAPH-HZMBPMFUSA-N 323.318 4.126 30 1 DIEF CCOc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587898885 TXXDHZOUQRXPBN-UHFFFAOYSA-N 300.785 4.342 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cc[nH]n2)c1 587905104 KYKDTVYSGFJKPU-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)CCF 587914895 IPNUXMFUAQCBJM-UHFFFAOYSA-N 316.759 4.291 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@]2(O)C(=O)C[C@H]1C3 2356341226 JMVMXZRSLBAMEV-OBNKQFAMSA-N 302.458 4.269 30 1 DIEF CC1(C)C[C@@H](O)C[C@](C)(C/N=C(\S)c2cccc(F)c2)C1 26996966 BTJPNRKYYNBZQT-PBHICJAKSA-N 309.450 4.079 30 1 DIEF O=C(C[n+]1c2ccccc2cc2ccccc21)c1ccc(F)cc1 36382686 AXSHUTCLFSCGTO-UHFFFAOYSA-N 316.355 4.303 30 1 DIEF C=C[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 152861283 DIMSWOPRTHXGHB-PQFDIHQSSA-N 312.453 4.067 30 1 DIEF C/C1=C/CC[C@]2(C)O[C@H]2/C=C(\C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1 169363866 AIAZQWPYYSEAAV-BNSRRUCRSA-N 320.473 4.155 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C(C)(C)CC)CC2=O 587469268 MKLMWVAXJOLEMT-LJQANCHMSA-N 315.413 4.399 30 1 DIEF CCCCCCC(=O)C=CC=CC(=O)CCCCCC(=O)O 2356442977 WTLVYAWQAPUBFY-UHFFFAOYSA-N 308.418 4.243 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@H]2CCC(C)=CC[C@@H](C(C)(C)O)CC1 2356586705 LCGFWNDZKAVULB-LXZJYRNTSA-N 322.489 4.139 30 1 DIEF COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1F 39047164 FLHJWPPFFOMBLA-GORDUTHDSA-N 306.720 4.089 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@H]2CC(=O)[C@H](O)C3(C)C)C1 95486065 AITVVDKMCRXNJO-LIHUTXLRSA-N 304.474 4.371 30 1 DIEF biogenic,in-vitro C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1ccco1 95580471 TZTOEJKRQHKUSD-ODLFYWEKSA-N 308.366 4.111 30 1 DIEF O=C(CCCCCCn1c2ccccc2c2ccccc21)NO 115008145 WAMYNMBYUHKMBU-UHFFFAOYSA-N 310.397 4.250 30 1 DIEF N#Cc1ccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2c1 586899064 WODDSLGAUBNGES-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(Cl)c(F)cc12 587631626 RBYNMOYDWGITFB-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2[C@H](C)C#N)cc1 587639024 YSTOMADKEIDXCL-LLVKDONJSA-N 320.348 4.169 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C)c1Cl 587899724 IBAHJVURRBDPKE-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF O=C(/C=C/C=C/c1nccs1)/C=C/C=C/c1nccs1 1857594093 MYXJZFMYWGCBFF-VYUKIJHXSA-N 300.408 4.008 30 1 DIEF COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1cccnc1 1857643899 GTPGTYJLLVZIEK-RMKNXTFCSA-N 323.392 4.331 30 1 DIEF C=C(CO)[C@@H]1CC[C@@H]2[C@H](C1)C(=O)C[C@H]1C(C)(C)CCC[C@@]12C 2356402094 YHEGFONVCRIXBM-WDDRRTDCSA-N 304.474 4.373 30 1 DIEF C=CC(C)=C[C@@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]21 2356434658 AAJDXWUEZJHCJH-MIALQEHNSA-N 314.425 4.002 30 1 DIEF CCCCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@H]1O 2356473490 HIEAMEODUHHHLB-FUHWJXTLSA-N 312.450 4.114 30 1 DIEF O=C(C=Cc1csc(-c2ccccc2)n1)c1ccc(O)cc1 2356695033 QORCOCBUUGZTBP-UHFFFAOYSA-N 307.374 4.412 30 1 DIEF O=C(/C=C(\O)c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F 100819075 UBXSHPSVADYOCK-YWEYNIOJSA-N 317.065 4.362 30 1 DIEF C=C1/C2=C\C[C@@H](C)CCC/C(C)=C3/CC[C@@](C)([C@H]13)[C@@H](O)[C@@H]2O 135774216 ULVWQZZGISYHTA-VUIFUHPBSA-N 302.458 4.147 30 1 DIEF C[C@@H]1C(=O)C=C2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1 169310307 LNSHYHLTQFBCDL-VOBQZIQPSA-N 316.441 4.305 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/C[C@H]12 238745632 BIDNFRVXQJTBCI-KCKXONGOSA-N 316.441 4.248 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1C[C@@H]3O 238750495 KMLXVEXJZSTMBV-IZVMADOGSA-N 318.457 4.011 30 1 DIEF C=CCc1cccc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060269 IYHPZRHOYBTYNR-UHFFFAOYSA-N 311.772 4.197 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc(F)c(F)c1F 587914842 IANOPGUKIRSNLI-UHFFFAOYSA-N 310.702 4.360 30 1 DIEF CC1CCC2(CC1)S/C(=N/CCc1ccccn1)NC2(C)C 1772573166 VNTMSOHRIZWIEU-UHFFFAOYSA-N 317.502 4.044 30 1 DIEF C=C[C@]1(C)CCC(=O)[C@]2(C)CCCC(C)(C)[C@H]2C=CC(=O)O1 2356440309 WJZRVHVTAIZASV-NIKGAXFTSA-N 304.430 4.226 30 1 DIEF CCCCCCC(C)=CC(=O)C=C1NC(=O)[C@@H](CCCC)O1 2356624738 NHCONVHYGAHXRU-MRXNPFEDSA-N 307.434 4.019 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(CO)(CO)CCC[C@]21C 2356660082 DIJDCROCSCAQAD-QYZOEREBSA-N 304.474 4.252 30 1 DIEF C=CC(C)(C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1C 103199030 LMKMQGMNXORTCY-IUODEOHRSA-N 304.821 4.178 30 1 DIEF Cc1cccc(C)c1NC(=O)/N=C1\C[C@@H](c2ccccc2)CN1C 169315602 DWNRIERYLRXVCK-STIUTOJCSA-N 321.424 4.353 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31 238733249 SVKMTDSTFGJBCS-QAPSXAOSSA-N 302.458 4.366 30 1 DIEF endogenous,in-man C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CC=C[C@](C)(O)CC[C@@H]12 253683034 KJXGGBUBHZLVAV-BJLQDIEVSA-N 316.441 4.248 30 1 DIEF C=CCc1cccc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c12 586904555 XBLUUOJFGYLKAE-UHFFFAOYSA-N 306.365 4.379 30 1 DIEF O=C(O)[C@H](Cc1ccccc1)/N=C/C=C/c1ccc(Cl)cc1 653705338 RSKAUJXQLDFOJO-CRENSDOUSA-N 313.784 4.120 30 1 DIEF C=CCc1cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)ccc1O 963093967 BMJNDMOTBSFTOV-UWJYYQICSA-N 323.411 4.370 30 1 DIEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 2356332007 YPVUHOBTCWJYNQ-UEDWAMCQSA-N 300.442 4.189 30 1 DIEF CC[C@@H]1OC(=O)CCCC=CCC=CCC=C[C@@H]2[C@@H]1C[C@H]1O[C@@H]12 2356391243 LWCPMCAZCAZIDQ-ZMIKWESLSA-N 316.441 4.344 30 1 DIEF C=C1CC[C@]2(O)[C@H]1C=C(C(C)C)CCC1=CCC[C@@]2(C)OC1=O 2356597951 ZTUIIYMJYWAVHP-SXLOBPIMSA-N 316.441 4.082 30 1 DIEF CC(C)=C1C(=O)C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@]3(C)CC[C@@H]12 2356668704 YUVBUOIJKQKXOJ-RZRAWPAFSA-N 318.457 4.197 30 1 DIEF CC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(CO2)C3=C(O)C1=O 35086383 UXYAZXBEJDOGCG-VHKYSDTDSA-N 316.441 4.339 30 1 DIEF Brc1ccc(/C=N/c2nc3ccccc3[nH]2)cc1 96908576 MZHGZCUULPJNME-CXUHLZMHSA-N 300.159 4.076 30 1 DIEF COc1ccc2ccccc2c1/C=N/n1c(O)csc1=S 169690036 NHNXEWOJKACQGY-LZYBPNLTSA-N 316.407 4.029 30 1 DIEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccc(O)cc1 299835814 XLVMMGWVSOLZQV-CYBMUJFWSA-N 312.390 4.401 30 1 DIEF C=CCc1cccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587084365 KMYQTYSBCOLDRZ-UHFFFAOYSA-N 309.800 4.420 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C#N)[nH]c2ccccc12 587911654 ZJZDPODPUVGXEV-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@H]1O[C@@H]13 2356537606 YRQOXRMIOKJPRU-OFRYCBQKSA-N 302.458 4.366 30 1 DIEF CCCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2)n1 34085297 JGYDYOJKLZGFAR-UHFFFAOYSA-N 307.781 4.310 30 1 DIEF CCC[C@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 34633783 HQYHRFRBTGQEHX-MRXNPFEDSA-N 321.214 4.204 30 1 DIEF CC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CC[C@H]1O 40379875 VLGLLRBCSNVMTP-GVFVXHQWSA-N 321.420 4.194 30 1 DIEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C1\COC(=O)C1 64560436 PNIXSRYDZHWMFH-YUUXZOAESA-N 318.457 4.019 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@H]21)[C@@]1(C)O[C@H]31 104376068 SVKMTDSTFGJBCS-IOEBPDAASA-N 302.458 4.366 30 1 DIEF in-man C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cc(F)c2[nH]1 587190494 JLYUIFBVEPJLSW-SECBINFHSA-N 315.735 4.367 30 1 DIEF C#Cc1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505162 KYYPHLRTUPMMRT-FQEVSTJZSA-N 320.363 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)c[nH]c2c1C 587902976 TXJXNWVQFJRFNM-UHFFFAOYSA-N 323.779 4.351 30 1 DIEF C=C(C=CC=C(C)C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@@]3(C)CC[C@H]12 2356549076 QEQBWVGEGRAMEW-XGXHKTLJSA-N 302.458 4.410 30 1 DIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@H]1[C@@H]2C1(C)C 2356727085 GJIZSYSMPFMNED-RSUMYYLASA-N 318.457 4.162 30 1 DIEF Cc1c(C(C)(C)C=O)nc2cccc3c2c1-c1ccccc1C3=O 587107492 UBMLCYGHGKKUQZ-UHFFFAOYSA-N 315.372 4.231 30 1 DIEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2c(C(=O)O)cccc12 587637653 MLNAPFCRSKIULH-SNVBAGLBSA-N 308.312 4.299 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1OCCCF 587914937 JJAXRJXPNKGEMJ-UHFFFAOYSA-N 318.775 4.487 30 1 DIEF COc1ccc(S)c(C#Cc2cc(Cl)ccc2OC)c1 587918719 GKVJICHXPCBSQP-UHFFFAOYSA-N 304.798 4.046 30 1 DIEF COc1ccc(OC)c(-c2nc(-c3ccc(C#N)cc3)cs2)c1 587921645 NQDGLVGXGPHZJI-UHFFFAOYSA-N 322.389 4.366 30 1 DIEF C[C@@H]1C(=O)C=C2C(C)(C)CCC[C@]2(C)[C@]1(O)CCc1ccoc1 2356436425 LNSHYHLTQFBCDL-UAOJZALGSA-N 316.441 4.305 30 1 DIEF C=C1[C@H](CO)C[C@]2(C)[C@H](OC(=O)C=C(C)C)CCC(C)(C)[C@]12C 2356476048 ZEVZUJMCBTVCIU-FIYPYCPBSA-N 320.473 4.265 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@]32C[C@@H]1OC(=O)C(C)=CC 2356629272 XUECAAQFUXYSPL-QRNRZKQXSA-N 318.457 4.424 30 1 DIEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]3C=C[C@@](C)(O)C(=O)C[C@@]3(C)CC[C@H]12 2356678516 JQQHFIYBHXOKCW-ICHMTLFLSA-N 302.458 4.291 30 1 DIEF N#Cc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1 29125215 VFUHTVVDQYOCNI-UHFFFAOYSA-N 302.333 4.029 30 1 DIEF CCCCCCCOc1ccc(CC[C@@](N)(CC)CO)cc1 42989766 LQWWOTAMZMNNMD-IBGZPJMESA-N 307.478 4.068 30 1 DIEF CC(C)CCCCCCCCC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101514063 IVJNBOONAUPJCT-DZHJMQLISA-N 323.477 4.395 30 1 DIEF CN(C)c1ccc([C@H]2CC(O)=C/C(=N/c3ccccc3N)C2)cc1 101649893 VZWFDGYYFHESAV-JZRFMTABSA-N 321.424 4.427 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/CO 238749662 WXDDNICHNBAQJL-ZXSMNVAJSA-N 306.490 4.475 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2cc(C(F)(F)F)ccc2[nH]1 587157938 PZWGICBOIUYMPO-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF C=C(COC(=O)C(C)=CC)[C@@H]1CC(=O)[C@@H]2CCC[C@@H](C)[C@@]2(C)C1 2356468502 GELFJYJAMYPOTD-PDOICOKGSA-N 318.457 4.474 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)[C@@H]4C[C@]4(C)[C@]3(O)CC[C@H]2C1 2356486578 XNYPADCVPUHEKE-NRQJVULDSA-N 300.442 4.045 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1C=CC1=CCOC1=O 2356530269 KTDQCVXTCDFYFT-QINHECLXSA-N 314.425 4.004 30 1 DIEF CCCCCC(=O)C=C[C@@H]1O[C@@H]1CCCCCCCC(=O)O 2356812399 BJIKXWWZEPAKQC-SJORKVTESA-N 310.434 4.275 30 1 DIEF C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 1653275 WQBNGXOJBVBQKP-GEINJRJHSA-N 316.441 4.219 30 1 DIEF in-man C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(/CO)CCO 29398300 NBPWWJMJHHMTHU-QUJLDSOFSA-N 306.490 4.476 30 1 DIEF O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O 95586211 KFSHJLWFYLYSAX-ZPUQHVIOSA-N 300.741 4.204 30 1 DIEF COCc1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916047 AWHUEZSULHEPGD-UHFFFAOYSA-N 304.748 4.034 30 1 DIEF CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](C)N 2356686346 AVPKNQBMQQIHGU-BZSNNMDCSA-N 301.515 4.147 30 1 DIEF CC1(C)[C@H]2CC[C@](C)(O)[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]1C2 2356784783 QAKDMKNAZDPAHI-BGMRAPHESA-N 322.489 4.069 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@H](O)C1)OC3=O)C2(C)C 13385196 WAXTXFVEXSJBJW-ZMSDIMECSA-N 316.441 4.082 30 1 DIEF biogenic CCCCCCCCC(=O)NCc1cc(CC)c(O)c(OC)c1 36351955 YTHMFHLHFYIHKM-UHFFFAOYSA-N 321.461 4.330 30 1 DIEF C=C(C)CN(CC)c1cc(Oc2ccccc2Cl)ncn1 82067783 YIBZXEVMKUTSGG-UHFFFAOYSA-N 303.793 4.325 30 1 DIEF COc1cc(N)ccc1C(=O)/C=C/c1ccc2ccccc2c1 96914976 YBRCSFGCQAPBST-YRNVUSSQSA-N 303.361 4.327 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c2ncccc12 587911428 TVEPSICCNKOFDX-UHFFFAOYSA-N 322.795 4.187 30 1 DIEF CCCC[C@]12CCC(=O)C(CC)=C1c1ccc3n[nH]nc3c1C2 34052305 PYWHZNIQLVXCCU-LJQANCHMSA-N 309.413 4.217 30 1 DIEF C=C(CC/C=C(/C)CC/C=C(\C)CC(=O)C=C(C)C)[C@H](O)CO 205738864 WALNBYJTLJXJLX-BFPZNVLKSA-N 320.473 4.274 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]2CC1 238736194 OJSKJQFODPKTBT-KYRVCDIISA-N 304.474 4.085 30 1 DIEF C=CC(=C)CC[C@H]1[C@H](O)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 238753933 SXYBFSWBBVBTBN-LHXSAFEUSA-N 306.446 4.177 30 1 DIEF CCC1=CC(=O)[C@@H](C)[C@@H]([C@@H](C)c2ccc(C)cc2/C=C/CO)O1 1857584482 WXBORBNFASCHJC-PHJRLBKFSA-N 314.425 4.002 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)CC[C@@]2(C)O[C@@H]2C(=O)C1 2356495966 NKFLLONQDGMPPI-OJAHFUOMSA-N 320.473 4.203 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)C(=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]12C 2356608185 HLOCMMHCYCJIHS-LBKNJMOBSA-N 302.458 4.457 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@H]1COC(=O)[C@@H]2CC=CC(C)(C)O 2356613858 ZZTRCQYPYKJCGX-KSZLIROESA-N 318.457 4.186 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 5760022 WQBNGXOJBVBQKP-YBDDNXDTSA-N 316.441 4.219 30 1 DIEF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1CO1 13835177 QAJODHYZOJHLKS-FJWDNACWSA-N 316.485 4.325 30 1 DIEF C/N=C1/SC2(CCCCC2)CCN1C(=O)NC1CCCCC1 82052487 ADCUURJUBSCPJQ-FBMGVBCBSA-N 323.506 4.156 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@@H]1CC[C@@]13C[C@H](CO)[C@H](CC[C@@H]21)C3 100780605 ACXLVKYMISNUFD-MQXXQYSXSA-N 304.474 4.207 30 1 DIEF endogenous,in-man COc1ccc(/C(C)=N/Nc2nc3c(C)cccc3s2)cc1 103271779 VONFPIJUZXXSBQ-XDHOZWIPSA-N 311.410 4.449 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccn2c(Cl)cncc12 587911919 XYKNZRUOXJVFGG-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CN=O 587915873 ZCJIQWKLIDWQCX-UHFFFAOYSA-N 303.720 4.154 30 1 DIEF CCCCOc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O 1772581008 AUECCDDNJJIIJF-PDGQHHTCSA-N 310.349 4.187 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](O[C@@H](C)CC)[C@@H]12 2356385439 NSFZVJFVCBMEKU-DZJNRPSUSA-N 304.430 4.344 30 1 DIEF C=C[C@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@](C)(CO)CC=C[C@]21C 2356480513 GSIFPNBGQDHODX-HSALFYBXSA-N 314.425 4.019 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC=C3C(C)(C)CCC[C@]32C)C1=O 2356522086 WFPOOFAAUHJQSW-HXUWFJFHSA-N 314.425 4.449 30 1 DIEF CCCCCCCC[C@](C)(O)CCc1[nH]c(=O)c(C)c(O)c1C 49784545 XWYUEMDQPQGNPQ-IBGZPJMESA-N 323.477 4.132 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CCC(=O)/C(C)=C/C[C@@H]12 195386861 MWYQRKSBBTVTOQ-FNTORXKHSA-N 314.425 4.456 30 1 DIEF Cc1c([C@H](C)S)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586993585 JCYLUCRRFUDLCB-JTQLQIEISA-N 321.401 4.451 30 1 DIEF C=CCc1cccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587034832 IBMPCXLUDMYIMQ-HNNXBMFYSA-N 310.422 4.209 30 1 DIEF CC1=Cc2occ(C)c2C[C@@H]2[C@](C)(O)C=CC(=O)[C@]2(C)CCC1 2356566300 YTKADXOHCDUPNM-DFQSSKMNSA-N 314.425 4.230 30 1 DIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](CC)C[C@@]21C 5651530 XDNAXLLZXDEEDC-UQNKQVHQSA-N 324.464 4.249 30 1 DIEF CN(C)CC[C@]1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O 6371975 BNEORIRHYZHGLQ-LAYTVVDLSA-N 309.453 4.481 30 1 DIEF COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2[C@@H](C)C#N)cc1 587646805 KLBLUXILHRNDSY-NSHDSACASA-N 321.336 4.379 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)O)c1 587902004 DXCQDDQAWBZRAB-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF Cc1cc(C)n(C[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)n1 587921713 UHFSEPITGJMVEJ-GFCCVEGCSA-N 322.437 4.299 30 1 DIEF COc1ccccc1C(=O)/C=C/c1ccc(OC(F)(F)F)cc1 1857545694 SWTJTJVUNHMENE-DHZHZOJOSA-N 322.282 4.490 30 1 DIEF COc1c2ccoc2cc2oc(/C=N/c3ccccc3)cc(=O)c12 13776569 GHZCBCUGMGHTJF-RGVLZGJSSA-N 319.316 4.298 30 1 DIEF CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC 95573464 DCHODBHTJLPAJL-WJNDYHRLSA-N 320.429 4.120 30 1 DIEF CC(C)=CCC1=C2N[C@H]3CCCC[C@H]3N=C2c2ccccc2C1=O 101072915 ZZLNJDKCJXDXLO-MSOLQXFVSA-N 320.436 4.197 30 1 DIEF C=C(COC(=O)/C(C)=C\C)[C@@H]1CC(=O)[C@H]2CCC[C@H](C)[C@@]2(C)C1 238741255 GELFJYJAMYPOTD-UAXXPQDQSA-N 318.457 4.474 30 1 DIEF C=CCO[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587105983 CXNNITWMPDSUMM-QGZVFWFLSA-N 313.356 4.246 30 1 DIEF C=CCC(C)(C)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600365 BAKLFILHXJUDHS-QFBILLFUSA-N 324.376 4.325 30 1 DIEF C=C[C@H](C=Cc1ccc(O)cc1)c1cc(O)c(OC)c(OC)c1 2356306164 FYZXINKIRLNPAQ-CQSZACIVSA-N 312.365 4.098 30 1 DIEF C=CC(=C)CC[C@@H]1[C@H](O)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 2356656377 SXYBFSWBBVBTBN-WCWVYFQPSA-N 306.446 4.177 30 1 DIEF C=C1C[C@]23CC[C@@H]4C(C)(C)CCC(=O)[C@@]4(C)[C@@H]2CC[C@@]1(O)C3 169659828 TVFWMJRRCBGWKC-RNEXODBNSA-N 302.458 4.269 30 1 DIEF CSc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cc1 169706223 COPJLQRVPVITOI-AWEZNQCLSA-N 309.434 4.005 30 1 DIEF Cc1ccc2c(=NN=C/C=C\c3ccccc3)cc(C)[nH]c2c1 253685112 VPUOKUQSASLHGD-FOUGDTDFSA-N 301.393 4.385 30 1 DIEF C=CCc1cccc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c12 587162446 CKUWDYNZJOWCEE-SFHVURJKSA-N 309.388 4.082 30 1 DIEF S=C(N/N=C/c1ccccc1)Nc1cccc2ccccc12 1857656715 RVWFIRJDRYLREE-CPNJWEJPSA-N 305.406 4.160 30 1 DIEF C=C(C)[C@@H]1CCC2=C[C@](O)(C(C)C)CC[C@@]23OC(=O)CC[C@]13C 2356398417 ZCZSUKMDYVTMIA-OJAHFUOMSA-N 318.457 4.162 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(C(=O)O)[C@@H](CC[C@H]12)C3 2356840144 MNWRXDQYFZSZMN-LDAFWVPBSA-N 316.441 4.219 30 1 DIEF CCCCCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O 36338443 AAIUYHDWVAKWQM-UZFBZYOGSA-N 309.450 4.258 30 1 DIEF CC(=O)O/C=C(\Cl)C#Cc1ccc(-c2cccs2)s1 238734327 ARWZLKUXFKYLIS-LUAWRHEFSA-N 308.811 4.471 30 1 DIEF C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCC(=O)O1 253693095 YERYISNNLUSREE-IZZBFERCSA-N 324.420 4.044 30 1 DIEF C#Cc1ccccc1[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587491309 WETBNBSYFOZTFS-NRFANRHFSA-N 320.388 4.207 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C)c1N 587899655 FKTDQRILSPSUFE-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC=C(CO)CCO 2356379272 NBPWWJMJHHMTHU-MTFMMBMASA-N 306.490 4.476 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)[C@]2(C)CCC=C(C)CO 2356401074 SCWVTPAEQRFEIF-DAUOMPHXSA-N 304.474 4.085 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=C[C@H](O)OC1=O 2356517633 PMONONMIPQPEHV-TVKQPGBESA-N 316.441 4.143 30 1 DIEF CCCCC[C@@H]1O[C@H]1[C@H](O)C=CCCCCCCCC(=O)O 2356542145 UZCLYICSWADYGM-RYRKJORJSA-N 312.450 4.067 30 1 DIEF Cc1ccc(/C=C2\Cc3c(C)cc(C)cc3C2=O)c(C(=O)O)c1 1647244 FACNVDJAAUYFIG-OQLLNIDSSA-N 306.361 4.132 30 1 DIEF C(#Cc1ccccc1)CCN1CCC(Cc2ccccc2)CC1 3952617 JKHKJUWIHNVFFI-UHFFFAOYSA-N 303.449 4.383 30 1 DIEF CCC[C@@]1(CC(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21 4423957 NQNDJICKBDRTND-SFHVURJKSA-N 314.360 4.028 30 1 DIEF CN(/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 13155081 ULIJMUFRLZVTBX-UYRXBGFRSA-N 321.336 4.325 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@H]1C[C@@H]1CN2 587911158 LKEIZDYGLWWUHJ-ZBFHGGJFSA-N 309.796 4.277 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2 2356488078 YMYLSONMRJEVBJ-PRHYDEJPSA-N 318.457 4.321 30 1 DIEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1 7900421 UFAIYSZMDAAUQH-XCVCLJGOSA-N 308.768 4.422 30 1 DIEF CC(=O)O[C@H]1CCc2ccc(/N=C/N(C)Cc3ccccc3)cc21 101100067 LGWSPIADNFUMJB-LQOIVRHRSA-N 322.408 4.029 30 1 DIEF CCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)C(=O)O 102183412 UAZFXPRZXKJSFJ-IAGOWNOFSA-N 316.482 4.274 30 1 DIEF Cc1ccc(-n2nc(C)c(/C=N/Cc3ccccc3)c2O)cc1C 103530220 KWTPWGIFKOWFHV-FYJGNVAPSA-N 319.408 4.122 30 1 DIEF C=C1C(=O)O[C@H]2C[C@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O 256006027 VCLOBFBJUDXQFF-HBFSDRIKSA-N 318.457 4.472 30 1 DIEF C#C[C@@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587206232 BPCXFIOWGMBXPG-CYBMUJFWSA-N 309.368 4.184 30 1 DIEF C=CCC[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962698031 CNEKIYQXSUFCHQ-RDTXWAMCSA-N 305.462 4.371 30 1 DIEF CC1=C2[C@H](C[C@@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]34O[C@H]24)OC1=O 2356398464 SAHDJTNYAFPIDZ-KWOYEAFWSA-N 316.441 4.012 30 1 DIEF C[C@@H](/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)C(C)(C)C 29468037 OUHPKDMAKJBWLM-SECBINFHSA-N 313.232 4.267 30 1 DIEF CCCCOc1ccc([C@H](C)N(O)C(=O)c2ccccc2)cc1 29570833 JSRSRWWTEKLKJE-HNNXBMFYSA-N 313.397 4.458 30 1 DIEF CSc1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587190635 MCXWGRHKKHZQEP-NSHDSACASA-N 309.394 4.296 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(N)cc4ccccc34)nc2c1 587251944 OUXKKGZSENAWOM-UHFFFAOYSA-N 318.767 4.490 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)nc2ncccc2c1C 587903110 KGENPTCBSKKUIL-UHFFFAOYSA-N 322.795 4.308 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncc(C(F)(F)F)c1 587915173 SHSDCDLKDIYWCR-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@H]1C(=O)O[C@]2(C=CC=C(C)C)CO 2356499057 QHLVCUPONDILKZ-WSTZPKSXSA-N 316.441 4.106 30 1 DIEF C=C(C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@@H](CO)C3 35029423 RZZWGRWWEZGAEN-KUIXFMFUSA-N 320.473 4.259 30 1 DIEF C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 100076603 IFUJUCUWCLVMER-IJPWUHMPSA-N 302.458 4.125 30 1 DIEF biogenic,in-vitro C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)C[C@H](O)C[C@]12C 238766315 USNLWGSHMJHWQY-AANZGOGFSA-N 318.457 4.343 30 1 DIEF C[C@]1(CC#N)CC[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]1CC#N 299866836 PNGBRGHOAMKFCL-SIRBJWHBSA-N 312.457 4.344 30 1 DIEF N#Cc1cccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12 587098846 XNKNIWJVXGIQOS-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 587189195 ZHUMNLGLHUKPJJ-QMMMGPOBSA-N 301.271 4.274 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(F)cc1F 587915672 SEYMWODQZUHFLD-UHFFFAOYSA-N 320.722 4.229 30 1 DIEF CN(C)CC[C@@]1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O 17198851 BNEORIRHYZHGLQ-XXJLXKPQSA-N 309.453 4.481 30 1 DIEF C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@@]1(O)C3 40874400 DMNRMQZQSQMOKH-UPQMVPBKSA-N 304.474 4.063 30 1 DIEF C=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2=O)C[C@@H]1C(=C)C 40894945 ITQMHGITORVJJF-MCNSXXNHSA-N 318.457 4.184 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 238789681 NSNMHKUUPKEUIZ-RIFZZMRRSA-N 316.441 4.228 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)sc1Cl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endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCCN2)cc1 587906918 ZFPDXGFVEFSGCC-GOSISDBHSA-N 311.812 4.173 30 1 DIEF C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1C=COC 2356588956 NLLSHZUFFBWYOP-SPYBWZPUSA-N 308.425 4.049 30 1 DIEF C=C(C)CC=CC(C)=CCOc1cc2oc(=O)ccc2cc1O 2356641069 CVFKYVHETQVSKZ-UHFFFAOYSA-N 312.365 4.346 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 14455757 PLKOJNUQWAKPNC-FCZHJMSUSA-N 318.457 4.177 30 1 DIEF endogenous,in-man C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 40897166 TWQIAJPCUCIDQX-WOTMYXIFSA-N 316.441 4.385 30 1 DIEF biogenic,in-man CC(C)=CCC1=C2N[C@@H]3CCCC[C@@H]3N=C2c2ccccc2C1=O 101072924 ZZLNJDKCJXDXLO-ZWKOTPCHSA-N 320.436 4.197 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@H]13 257546620 SVKMTDSTFGJBCS-CDPITQKESA-N 302.458 4.366 30 1 DIEF endogenous,in-man N#Cc1ccc(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500276 ATHHUZWYHPWPQN-LJQANCHMSA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1ccccc1 587903844 RBWLPCZQFFPBJF-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF C=C1[C@H]2CC[C@@]3([C@H](C)C[C@H]4[C@]5(C=NC[C@]4(C)CCC5)[C@H]3C2)[C@@H]1O 2356422482 NGYHTCCYXPHJNR-MQVXSMCJSA-N 313.485 4.237 30 1 DIEF CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)[C@@]2(CO)CCc1ccoc1 2356431481 RURWNOWXRXYPFA-XLNTUCKNSA-N 316.441 4.162 30 1 DIEF CCCCC[C@H](O)C=C[C@@H]1O[C@@H]1CCCCCCCC(=O)O 2356568479 BWLQUNFALXKBSJ-BBWFWOEESA-N 312.450 4.067 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=NO 2356613945 CWINRPKWTQFSKW-LUJOEAJASA-N 305.462 4.220 30 1 DIEF C=C1C[C@H](C)[C@H]2CN(CC3CC3)CC[C@]2(c2cccc(O)c2)C1 13650192 REMVDAVFSZHVLT-ZLGUVYLKSA-N 311.469 4.348 30 1 DIEF C=C1CC[C@@]2(c3cccc(O)c3)CCN(CC3CCC3)C[C@@H]2C1 13650199 UVKGSUHEFAQVSN-FPOVZHCZSA-N 311.469 4.492 30 1 DIEF N#Cc1cnc(Nc2ccc(Cl)cc2)nc1-c1ccccc1 28819466 OZUWGFPVONPDCP-UHFFFAOYSA-N 306.756 4.412 30 1 DIEF CNc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 71317628 GIZXIYFREQIMCC-VOMDNODZSA-N 306.409 4.090 30 1 DIEF C=C1C[C@]2(CC[C@H]3[C@]4(C)CCC[C@@]3(C)C(=O)O4)C[C@H]1CCC2=O 86003622 SDHYQVFLSXLIHA-MKRDWBOCSA-N 316.441 4.204 30 1 DIEF biogenic COc1ccc(Cl)cc1C#Cc1cc(Cl)ncc1Cl 587902653 KGHWJBHYJOEHER-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(C)n2c1C 587912058 FLQHAANKLQWUAR-UHFFFAOYSA-N 310.784 4.013 30 1 DIEF CC1=CC(=O)C[C@](C)(O)C=C[C@H](C(C)C)CC[C@]2(C)O[C@@H]2CC1 2356388036 OHQNWKGVTLXYOM-NBYUQASBSA-N 320.473 4.203 30 1 DIEF CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)O 5820219 WTLVYAWQAPUBFY-UTLPMFLDSA-N 308.418 4.243 30 1 DIEF O=C1/C(=C\c2ccncc2)[C@H](c2ccccc2)Oc2ccccc21 6393146 YQBABXZFWNTIHJ-TVADFSRQSA-N 313.356 4.482 30 1 DIEF in-vivo CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]2O 238749058 DCIMKDWNNQKBSB-UAFMIMERSA-N 302.458 4.435 30 1 DIEF Cc1ccc2c(=NN=C/C=C/c3ccccc3)cc(C)[nH]c2c1 253685123 VPUOKUQSASLHGD-LHQULTAUSA-N 301.393 4.385 30 1 DIEF Cc1ccc2c(=NN=Cc3cccc(Cl)c3)cc(C)[nH]c2c1 299809435 QOJFMBDROHPEIJ-UHFFFAOYSA-N 309.800 4.373 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C(CC)CC)CC2=O 587471057 YFUCMIPSHHZYOS-LJQANCHMSA-N 315.413 4.399 30 1 DIEF C=C1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccncc1 26016660 WJLKIGRXPQUBMS-NRFANRHFSA-N 313.356 4.157 30 1 DIEF CCCC1=C2c3ccc4n[nH]nc4c3C[C@@]2(CCC)CCC1=O 34633858 ASJZYIPIDVKSPH-LJQANCHMSA-N 309.413 4.217 30 1 DIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1/C=C/C(C)=O 35051125 MSYAVAXHELTBKO-CPZVKKPSSA-N 304.430 4.084 30 1 DIEF CC1(C)C=Cc2cc(C(=O)/C=C/c3ccccc3)c(O)cc2O1 40848307 KVXNRZVPNCKCNO-CMDGGOBGSA-N 306.361 4.473 30 1 DIEF Nc1cccc(/C=C2\CCC/C(=C\c3cccc(N)c3)C2=O)c1 49069004 QFKJFMVEMQQDLC-OTYYAQKOSA-N 304.393 4.071 30 1 DIEF CC(C)(O)C1=CC2=CC=C3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 85967859 DNBZCESBSWEQIX-FQEVSTJZSA-N 314.425 4.161 30 1 DIEF Clc1ccc(/C=N/Nc2cnc3ccccc3n2)cc1Cl 103258063 RYASUZPFYISSNQ-UFWORHAWSA-N 317.179 4.383 30 1 DIEF C[C@@]12CCC[C@@H]1[C@@H]1C/C(=N\O)C3=CC(=O)CC[C@]3(C)[C@H]1CC2 253635760 CEHQPEYHSQCFJE-QDRCMEKVSA-N 301.430 4.349 30 1 DIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C[C@@H](C)C#N 587866143 VGYREPNJUFBXEN-NSHDSACASA-N 323.318 4.127 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cnc(C)nc2c1 587907208 GKTSYGHWOIOCBG-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c2ccccc12 587909840 ALHUNRXBKKECLT-UHFFFAOYSA-N 322.791 4.394 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)cc1F 587916510 NQRJXCJMGKAFIL-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(C)=O 587916976 VCUMAVHCVJFYKL-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF CC(C)=CC(=O)C[C@]1(C)[C@H]2CC[C@H](C)[C@@]3(O)CC[C@H](C)[C@@H]3[C@H]21 1857651211 VQPVSMDQRUWIQR-OEODZVRASA-N 304.474 4.371 30 1 DIEF Oc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 3952618 DQZBYMUDSJTGLY-UHFFFAOYSA-N 319.448 4.089 30 1 DIEF N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1 13738280 JSFVESKREDQPEC-OAQYLSRUSA-N 304.437 4.370 30 1 DIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C/C=C/C(C)C)C(=O)OC[C@@H]12 35034282 ZSANGTDQAZWEAX-LHOFPVFUSA-N 316.441 4.202 30 1 DIEF CCCCCCCCCCCCCCCC(N)(CO)CO 38154247 WSVVRIWJEAKEOI-UHFFFAOYSA-N 301.515 4.150 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)[C@]2(C)CC=CC(C)(C)O 2356398411 ROBJKCPQBUMHME-WGEZERDCSA-N 304.474 4.083 30 1 DIEF CC1(C)C=Cc2c(ccc(C(=O)C=Cc3ccccc3)c2O)O1 2356433767 UEXPKLJRGIWQBF-UHFFFAOYSA-N 306.361 4.473 30 1 DIEF C=C1CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@@]3(C)CC1=CC(=O)C=C[C@@]12O 2356800789 QGSVHKRYOTXHNO-VAPQULIOSA-N 312.453 4.211 30 1 DIEF O=[N+]([O-])c1ccc2c(c1)C(=NO)c1cc(Cl)c(Cl)cc1-2 254047886 RYQFXINIVCENDT-UHFFFAOYSA-N 309.108 4.109 30 3 DIEF CC(C)=C[C@@H]1C[C@H](C)c2c(O)cc(C)c3c2C1=C(C)C(=O)C3=O 3588348 JVQJPMIBFYBOEO-GXFFZTMASA-N 310.393 4.329 30 1 DIEF biogenic C=CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)O 13650572 GSZIAUDMKXYZBT-UHFFFAOYSA-N 320.429 4.033 30 1 DIEF Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1 13681604 VFZLFQOBMMOQQX-UHFFFAOYSA-N 310.360 4.243 30 1 DIEF CCCCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1 43620425 PBZXLTBSXBKDMU-UHFFFAOYSA-N 321.461 4.200 30 1 DIEF C=C[C@@H](c1ccccc1OC)c1cc(OC)c(OC)cc1OC 85995895 URKKNZURNAPUAP-ZDUSSCGKSA-N 314.381 4.039 30 1 DIEF CCOP(=O)(OCC)[C@H](CS)CCc1ccccc1 1772584507 QYELYSWQAQKLKW-AWEZNQCLSA-N 302.376 4.184 30 1 DIEF CCCCCCC[C@@H](O)CC(=O)CCc1ccc(F)c(OC)c1 1772632689 AELNLEBCHNSRPN-MRXNPFEDSA-N 324.436 4.448 30 1 DIEF CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@H]1CCC(=CCO)CO 2356476888 LFYMJFPNNFFEMZ-VQTJNVASSA-N 322.489 4.308 30 1 DIEF CN1[C@H]2CC[C@@H]1CC(=NOC1c3ccccc3-c3ccccc31)C2 49045435 KRXCAZPLEGVNIT-IYBDPMFKSA-N 318.420 4.386 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]2CC[C@]1(O)C3 238771866 DMNRMQZQSQMOKH-HUTLCRKWSA-N 304.474 4.063 30 1 DIEF C=CCOc1cccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1 587397893 BRLWKUHTEMMTLP-HXUWFJFHSA-N 323.392 4.023 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2ccnc(O)c12 587911091 HRZJWRBLWYXSDT-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2cccc(OC)c12 587911480 TWTWHNNCXCSSNL-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(ccn3C)c1)CC2 1772623314 KSRKDRMDHCYHHD-SFQUDFHCSA-N 317.388 4.399 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NO)CC[C@@]43C)[C@H]1CC[C@H]2O 2356306461 CCDNGLFWWXCDAW-WXJALIKYSA-N 303.446 4.140 30 1 DIEF C=C1[C@H](CO)C[C@]2(C)[C@H](OC(=O)C=C(C)C)CCC(C)(C)[C@@]12C 2356476049 ZEVZUJMCBTVCIU-LNKGRISISA-N 320.473 4.265 30 1 DIEF O=C1C=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccc(F)cc2)C1 36389302 NFSZOEOSPQXUPF-CQSZACIVSA-N 310.324 4.085 30 3 DIEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1C(F)(F)F 13834200 TVNCZBWVGGYPTK-FNORWQNLSA-N 308.255 4.013 30 1 DIEF Clc1cncc(O[C@H]2C=C(C#Cc3ccccn3)CCC2)c1 28524294 PQYUZQUNWXAGHW-QGZVFWFLSA-N 310.784 4.039 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@]43C)[C@@H]1CCCC2=O 253697117 DVVYOMPMEOUSAP-MFZWHMAKSA-N 316.441 4.363 30 1 DIEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 1772587154 STXLSGNLDHLYOU-CSNGYWPOSA-N 315.501 4.482 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C(=CC=CC(C)(C)O)COC(=O)[C@H]12 2356420937 SAIKKQLCXTYHIM-ZWKOTPCHSA-N 316.441 4.106 30 1 DIEF C=C(CCC=C(C)[C@@H](O)CC=C(C)C)[C@@H](O)CCC(C)=CCO 2356523351 OWUDIDPKJUCMTM-PMACEKPBSA-N 322.489 4.066 30 1 DIEF CCCCCC=C[C@H](O)[C@H]1O[C@@H]1CCCCCCCC(=O)O 2356854554 RQBBZCMCNSJACV-LZLYRXPVSA-N 312.450 4.067 30 1 DIEF COc1cccc(C2=CC(=O)[C@H](C(C)(C)C)N2C(C)(C)C)c1 61936374 PALRJVZWALCDGW-QGZVFWFLSA-N 301.430 4.134 30 3 DIEF O=C(O)c1cccc(O/N=C/c2cc(Cl)cc(Cl)c2)c1 13610982 PINIUJKPUYFOFA-CAOOACKPSA-N 310.136 4.105 30 1 DIEF C[C@@]1(c2ccc(F)cc2)OC(/C=C/c2ccc(C#N)cc2)=CC1=O 34463742 ALCIVYJAORGJNU-OJWOGGGRSA-N 319.335 4.109 30 1 DIEF C[C@H](CSc1ccc(F)cc1)c1nc2ccc(C#N)cc2[nH]1 587170586 QZOBSIMWBCDAQG-LLVKDONJSA-N 311.385 4.469 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cccc2cnccc12 587898825 RNVYNXUREURQFD-UHFFFAOYSA-N 307.780 4.491 30 1 DIEF Cc1cc([C@@H](O)c2ccc(Cl)cc2)cc(C)c1/N=C/N(C)C 100800566 JDPAJRYDJKNDLP-PQFHHTBUSA-N 316.832 4.260 30 1 DIEF C#CCSc1nc(Cl)c(C#N)c(-c2cccc(Cl)c2)n1 215982940 MALXAPAXRAHNPZ-UHFFFAOYSA-N 320.204 4.047 30 1 DIEF C=C1CC[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 238762591 GASVRQIFGCXAEI-UHBLESBASA-N 304.474 4.249 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3=O 238782766 VROGQZDZNIEKOW-DRZXCDEASA-N 316.441 4.219 30 1 DIEF Cc1cc(=NN=Cc2ccc(Cl)cc2)c2ccc(F)cc2[nH]1 299812874 IYQXPAVBBYCXSC-UHFFFAOYSA-N 313.763 4.204 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 587188819 VUYOPKKCYMWLEB-VIFPVBQESA-N 316.286 4.271 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c2[nH]ccc12 587911497 UOKVOCVDFYNYRV-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF O/N=C(\c1ccccc1)c1cc(-c2ccc(O)c(F)c2)ccc1O 1857648956 IJFBUTIZQCCMPT-XUTLUUPISA-N 323.323 4.131 30 1 DIEF C=C(CCC=C(C)CO)[C@H](O)CCC(C)=CCCC(C)=CCO 2356451836 SLESHBGGKCSEJE-HXUWFJFHSA-N 322.489 4.068 30 1 DIEF C=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@@H]1C 2356586868 QQVRIMHAWJJLMU-VVFCZOMOSA-N 300.398 4.147 30 1 DIEF C=C[C@](C)(O)[C@@H]1C[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]23C)C(=O)O1 2356616154 QOFQWOMFHBNCOY-ZGMAETJZSA-N 318.457 4.018 30 1 DIEF C[C@@H]1[C@@H]2CC3=C(CC(=O)C=C3)[C@@]1(C)CCN2Cc1ccccc1 26820664 KQCFXKSRTUOXPG-NQERJWCQSA-N 307.437 4.133 30 1 DIEF CCCN(CCC)[C@@H]1CCC2=C(CCC/C2=N\OC(C)=O)C1 40492196 KEYOETHRSAVSOB-VRTBNJGNSA-N 306.450 4.061 30 1 DIEF CCOC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 473152462 UNNYZVNPXLMGJJ-QADFFOFYSA-N 304.430 4.084 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1C(=O)O 587900585 OVZOYGFFDUDTCU-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1C=O 587900740 UITQCZODAKVZCQ-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF CC(C)Nc1c(C#N)c2nc3ccccc3n2c2ccccc12 1772597095 HAKGSFPHLBJNLY-UHFFFAOYSA-N 300.365 4.333 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC(C)=CCO 2356517827 VWLUMJKLKPQBCX-MLYOOKFZSA-N 306.490 4.475 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C[C@@H](O)C[C@@]3(C)C(=O)O)[C@H]2CC1 2356544958 KLZNBERWPKTMAP-XSBFNCLBSA-N 318.457 4.177 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]21C 3978569 IERFAZQCIAZODG-LASHMREHSA-N 306.490 4.475 30 3 DIEF in-vitro COc1ccc(/C=N\N(C)Cc2cccc3ccsc23)cc1 31905273 LMJOLNDLTSJYTE-UNOMPAQXSA-N 310.422 4.376 30 1 DIEF C[C@H]1C(=O)C=C2[C@@H](CCC[C@]2(C)CO)[C@]1(C)CCc1ccoc1 238764025 FVAHTEYJCYPOTO-YDGZCJQPSA-N 316.441 4.162 30 1 DIEF CNCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903274 BQBLGUUYQQWBKM-UHFFFAOYSA-N 320.219 4.121 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 2356731401 NBFBYWJCKOISSW-FLFBIERCSA-N 318.457 4.179 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@](O)(C(C)C)CC[C@]2(C)O[C@H]2CC1 2356800440 QBPXMGYIPZAOPC-LWYYNNOASA-N 322.489 4.139 30 1 DIEF C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=S)C1(C)C 5809 UNOJVGJCKUQAGH-UHFFFAOYSA-N 310.806 4.348 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CCC1=CC(=O)OC1 13329786 MLLZBKRIBFTLIZ-MIALQEHNSA-N 318.457 4.019 30 1 DIEF biogenic Cc1cc(C)cc(C/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1 13487860 FIEANALIZMBYPO-UHFFFAOYSA-N 322.330 4.108 30 1 DIEF N#Cc1c(O)nsc1Oc1ccc(Oc2ccccc2)cc1 40766905 ZOSLMNGQZUCCEX-UHFFFAOYSA-N 310.334 4.305 30 1 DIEF C=C(C)/C=C\Oc1cc2nc3occc3c(OC)c2cc1OC 238786127 HNMGIDRNTOLBSI-ALCCZGGFSA-N 311.337 4.467 30 1 DIEF CC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12 253634973 XCVPQQKZRNPVKM-KYBYJQFFSA-N 312.453 4.500 30 1 DIEF Cn1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(C(F)(F)F)c1 587111211 BCWYYDAKNJUAKB-UHFFFAOYSA-N 324.693 4.112 30 1 DIEF C=CCc1cccc2[nH]c(-c3ccc(NC(=O)OC)cc3)nc12 587243751 QALIWJYTRGVRMQ-UHFFFAOYSA-N 307.353 4.137 30 1 DIEF N#C[C@@H](c1cccs1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533555 WYFLEOQUGDLCET-WBVHZDCISA-N 323.417 4.268 30 1 DIEF Cc1cc(C)cc(OCc2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587564974 ROPJLILNZNGYER-UHFFFAOYSA-N 311.772 4.284 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(F)c1C=O 587915385 PBTHXWCYMGRCRF-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1 1772650991 RIUFXWHYQAUEAO-UHFFFAOYSA-N 303.243 4.000 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(C)O[C@@H]3C[C@@H]12 2356524422 DFVBARBOGQRBPH-XFKSJGNHSA-N 316.441 4.489 30 1 DIEF CCCCC[C@@H]1O[C@@H]1[C@@H](O)C=CCCCCCCCC(=O)O 2356542148 UZCLYICSWADYGM-XYJFISCASA-N 312.450 4.067 30 1 DIEF C=CCNc1sc2c(C)c(O)c3ccccc3c2[n+]1CC=C 27726387 IOGOBFAGFOMDOI-UHFFFAOYSA-O 311.430 4.140 30 1 DIEF CCCCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1 49793255 QOJHXMDTWFYFRL-PKNBQFBNSA-N 318.413 4.303 30 1 DIEF biogenic,in-vitro C=C(C)CN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C 103201503 DZOXYTZSEWRNOF-JTQLQIEISA-N 307.850 4.132 30 1 DIEF C[C@H]1[C@H]2CC3=C(CC(=O)C=C3)[C@@]1(C)CCN2Cc1ccccc1 169340099 KQCFXKSRTUOXPG-RVHYNSKXSA-N 307.437 4.133 30 1 DIEF N#Cc1nc(Cl)cc2nc(-c3coc4cc(F)ccc34)[nH]c12 587175850 XEOMUOHRRBOQLV-UHFFFAOYSA-N 312.691 4.035 30 1 DIEF CCCc1c(O)ccc2c1O[C@H]([C@H](C)[C@@H](S)CC)CC2=O 587493128 QTRSSLUNQQPOMZ-HNHYXYPQSA-N 308.443 4.023 30 1 DIEF C=C(C)CO[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587520937 CMRJTIGMABBRHK-QUCCMNQESA-N 312.409 4.025 30 1 DIEF Cc1csc(N/N=C/C2=C(Cl)c3ccccc3CC2)n1 28712303 MCAIAUXMKGMXSI-CAOOACKPSA-N 303.818 4.446 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C 255203128 CPZIDVPJSUKXFR-QAMPPLLHSA-N 314.469 4.291 30 1 DIEF C=CCc1c(O)ccc(-c2cc3c4c(cccc4n2)CC3)c1O 587215083 AJQPMGAFEDFSEX-UHFFFAOYSA-N 303.361 4.140 30 1 DIEF N=c1[nH]c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2s1 1857567674 PQDPNDHZBXHNHP-FPYGCLRLSA-N 314.797 4.258 30 1 DIEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NO)CC[C@H]12 2356389485 WNJVMVZIGIACNN-DTZQYVILSA-N 303.446 4.140 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@@H](O)[C@H]2C1 2356396333 IKYRTDCRZLGSRA-JGFIGGHZSA-N 304.474 4.083 30 1 DIEF C=C(COC(=O)C(C)=CC)[C@@H]1CC(=O)[C@@H]2CCC[C@@H](C)[C@]2(C)C1 2356468504 GELFJYJAMYPOTD-WWNBULGVSA-N 318.457 4.474 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@H]1C3 2356665767 NIQFGHJOHILACS-YRYMLKIGSA-N 300.442 4.333 30 1 DIEF CCC1=C(Cc2ccoc2)C(=O)[C@@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O 15251190 RSNNYUGKTVPAHT-HLIPFELVSA-N 316.441 4.305 30 1 DIEF CCOc1ccccc1-c1cc(-c2ccsc2)[nH]c(=O)c1C#N 45300097 PZGSWOMYULIIFP-UHFFFAOYSA-N 322.389 4.041 30 1 DIEF NC1=C[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)O1 101369094 SYUHHQRJOBTFBY-SJORKVTESA-N 317.388 4.001 30 1 DIEF CCCCCCCCCC[C@@H](O)[C@H](O)CCCCCC(=O)O 102183443 AZZCJRLYIUPWQJ-IAGOWNOFSA-N 316.482 4.274 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC[C@]3(C)O[C@@H]3C[C@@H]12 2356512689 BEMGLPAUVPEFGM-XFKSJGNHSA-N 316.441 4.489 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)C[C@](C)(CO)[C@@H]3CC[C@H]2C1 2356557103 ALOQUAHOSUFKRA-CGKHISLQSA-N 302.458 4.293 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC2 2356561554 HSEBHBOVPDOIEQ-QQBOBMDFSA-N 304.474 4.227 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@H](O)C1)OC3=O)C2(C)C 2356605177 WAXTXFVEXSJBJW-UXLLHSPISA-N 316.441 4.082 30 1 DIEF CCc1ccc(O)c(/C(=N/O)c2ccc(Cl)cc2Cl)c1 28761459 CRLCWKYACWXDQC-OBGWFSINSA-N 310.180 4.488 30 1 DIEF O=C1/C(=C/c2ccccc2)[C@H](N2CCSCC2)c2ccccc21 146953010 KEUUFEVVWNITJQ-YWXUCKCNSA-N 321.445 4.056 30 1 DIEF CCCCCC#CC[n+]1ccn(CCCC[Si](C)(C)C)c1 195387374 DKAWEYMNVWCCJY-UHFFFAOYSA-N 305.562 4.478 30 1 DIEF C=C(C)[C@@H]1CC(=O)[C@@]23CC(=C)[C@H](CC[C@@H]2[C@]1(C)CCC(=O)O)C3 2356640444 BTMOBYPZHUSPDS-KMJHBWPFSA-N 316.441 4.385 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@@H]12 2356654969 RMRMYKUAKMJIOW-DOADOZAASA-N 304.474 4.393 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@H](C/C(C)=C/C(=O)C1)OC3=O)C2(C)C 238732267 YKYLWLYNDKXVIF-VOORUYIGSA-N 314.425 4.290 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C 238778742 JGBAOJFZQJIUKE-QKMNUUQDSA-N 306.490 4.473 30 1 DIEF C=C(C)CC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600140 LSCSHGNPOZTYSE-YLJYHZDGSA-N 324.376 4.469 30 1 DIEF COc1cc(/C=C2\CC/C(=C\c3cccs3)C2=O)ccc1O 1772634677 QJNZLXPHPJEYMM-IJFRVEDASA-N 312.390 4.292 30 1 DIEF CCCCCCCCS(=O)(=O)Nc1cnc2ccccc2c1 1857633192 FRNYIZBLSPXAGF-UHFFFAOYSA-N 320.458 4.337 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC=C3[C@H]2CC[C@H](O)C3(C)C)C1 2356427623 HTASYHXPILTPQF-HFVFMBHGSA-N 304.474 4.083 30 1 DIEF C=C(CCCC)C(=O)c1ccc(O[C@H](C)C(=O)OC)c(C)c1C 28713772 NUQWMKSIJGEWOF-OAHLLOKOSA-N 318.413 4.173 30 1 DIEF COc1ccc(OC)c(C(=O)/C=C/c2ccnc3ccccc23)c1 40576244 ANERLBDHRJDMKL-VQHVLOKHSA-N 319.360 4.148 30 1 DIEF Cc1ccc2c(N/N=C/c3cccc([N+](=O)[O-])c3)cc(C)nc2c1 45193510 JTYLUPVBLVJHOW-YBFXNURJSA-N 320.352 4.206 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)ncc2ncccc12 587911569 VVZUEJJLHPDKFF-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CCO)CC[C@@H]12 2356634401 GTFBHNPCFFFQRW-NWSAAYAGSA-N 314.469 4.293 30 1 DIEF C=CC(C)(C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1C 103199032 LMKMQGMNXORTCY-SWLSCSKDSA-N 304.821 4.178 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 169646910 NBFBYWJCKOISSW-GRLGQGAKSA-N 318.457 4.179 30 1 DIEF O=C1C=CC(Cl)=C/C1=C\Nc1ccccc1Br 104035017 KFYDFUCFXNOVEF-CMDGGOBGSA-N 310.578 4.007 30 3 DIEF CCC(C)(C)N/C(=N\O)c1ccc(Oc2cccc(C)c2)nc1 72180538 BBGGOMJKOPUOMA-UHFFFAOYSA-N 313.401 4.096 30 1 DIEF C=C1CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1 100793314 VVCJPKYUROBSPS-CEWLAPEOSA-N 309.453 4.027 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ccc(O)nc2c1 587907211 GOFHLOYZARSVJG-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)C2=O 2356543063 KTBLWUQBIXVFDQ-SZLGOPTBSA-N 302.458 4.435 30 1 DIEF CC1=CC[C@H](O)C(C)=CC=C(C(C)(C)O)CC[C@]2(C)O[C@H]2CC1 2356791625 IUFPNSYGBDOCEQ-BJLQDIEVSA-N 320.473 4.059 30 1 DIEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]3CC[C@]12C 2356792464 JTCWMJGYQCSPTR-XESFYKJSSA-N 306.490 4.163 30 1 DIEF C=C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(O)cc1C[C@H]3C 13649406 GRRQLWZAZMVDCJ-XOINTXKNSA-N 312.453 4.411 30 1 DIEF CCCCCCCCOC(=O)CCc1ccc(O)c(OC)c1 43562079 FDRBVHFWTQZKPL-UHFFFAOYSA-N 308.418 4.237 30 1 DIEF C=CCN([C@H]1CCc2ccccc2C1)[C@@H]1CC(=O)c2ccccc21 45303302 WSLAEHPEARLNKL-GHTZIAJQSA-N 317.432 4.360 30 1 DIEF C=C(C)C[C@]1(c2ccccc2)Oc2ccccc2C2=NCCN=C21 66128567 JRVUMJBRPPCICV-OAQYLSRUSA-N 316.404 4.184 30 1 DIEF C[C@@]1(C(=O)O)CC[C@@]2(C)[C@@H]3CCC(=O)/C(=C/O)[C@]3(C)CC[C@@H]2C1 238781352 AJXRWZCVCLQXAV-DRFDDIQCSA-N 320.429 4.105 30 1 DIEF C=CC(=C)[C@H](O)C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C 238784587 BJIYGXNZLPKDHO-AZNNDXHDSA-N 318.457 4.343 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2c(Br)cccc2[nH]1 587157259 JSHGJVDGAAMATL-UHFFFAOYSA-N 316.133 4.003 30 1 DIEF C=CCc1cc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)ccc1O 963093964 BMJNDMOTBSFTOV-UTKZUKDTSA-N 323.411 4.370 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@]2(O)C(=O)C[C@H]1C3 2356341225 JMVMXZRSLBAMEV-MZCHELMPSA-N 302.458 4.269 30 1 DIEF CC(C)=CC(=O)CC(C)=CC[C@@H]1O[C@@]1(C)C=CCC(C)=CCO 2356422936 YWIMDMMGJHSTKV-PMACEKPBSA-N 318.457 4.291 30 1 DIEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356871060 XWVQZBKEBNACJR-ZOWXZIJZSA-N 316.397 4.243 30 1 DIEF O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1 13473933 RTYKMFMHRRYCIK-NRFANRHFSA-N 304.389 4.108 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)C=CC[C@@]23C)C1=O 238739706 PMJWWDVGNKJKIT-RNODOKPDSA-N 314.425 4.305 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2c1CCCN2 587910250 RKQPDGGOGDUOSA-UHFFFAOYSA-N 311.812 4.415 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(F)cc(F)c1OC 587914590 DKYALUKHXAQFIJ-UHFFFAOYSA-N 322.738 4.230 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=NO 2356389487 WNJVMVZIGIACNN-USOAJAOKSA-N 303.446 4.140 30 1 DIEF CC(C)=CC(=O)CC(C)=CCC[C@](C)(O)C=CCC(C)=CCO 2356655992 DKSTUBPHCLFFAR-HXUWFJFHSA-N 320.473 4.274 30 1 DIEF CC1=C2C[C@H]3C[C@@H](CO)[C@H](C4CCCC4)[C@@]2(CC1=O)C3(C)C 2356774926 FEGGHORGSXOFME-ZDUSMZPESA-N 302.458 4.127 30 1 DIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccccc2)(C2CC2)N1 17077 GRVLSUPSKVOUTB-IBGZPJMESA-N 322.795 4.132 30 1 DIEF C[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 17221438 DEOWNWVIOCEVCD-PLSBUSFSSA-N 309.369 4.322 30 1 DIEF CSc1ccccc1-c1ncc(C#Cc2csc(C)n2)cn1 115638086 DNQHRGAERIGXAG-UHFFFAOYSA-N 323.446 4.030 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(F)c(F)cc1F 587915443 OHYXCQRMUBTPLK-UHFFFAOYSA-N 310.702 4.360 30 1 DIEF CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(F)cc3)[C@@H]1C2 653723498 APXJYDAVOXGQDZ-NHYWBVRUSA-N 307.372 4.027 30 1 DIEF CCCCCCC/C=C/[C@@H](F)[C@H](CO)NC(=O)CCCCC 43335130 MTHULKGLWWMNNJ-DCVVVBLRSA-N 315.473 4.299 30 1 DIEF CCCCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1 70451061 QDSRAFNZQKMHPZ-UHFFFAOYSA-N 320.429 4.222 30 1 DIEF endogenous,in-man C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C/C=C\[C@](C)(O)CC[C@@H]12 169306555 KJXGGBUBHZLVAV-ZVQBXHSASA-N 316.441 4.248 30 1 DIEF COc1ccncc1C(=O)/C=C/c1ccccc1C(F)(F)F 473107036 ZYPJWXKOHCZQCI-VOTSOKGWSA-N 307.271 4.005 30 1 DIEF C#Cc1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1 586881655 YPFXXMPQFUBCFA-UHFFFAOYSA-N 315.145 4.113 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(Cl)ccc(F)c1C=O 587915883 ZQTUYWCTXJCDSG-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@H](C)CC[C@@]12O 2356684376 QIFASFDEIZHFKF-MPRNQXESSA-N 302.458 4.291 30 1 DIEF C=C[C@](C)(O)CCC1=C(C)C(=O)C[C@H]2C(C)(C)CC(=O)C[C@]12C 15061294 KVMJECLNUJFBOG-YSIASYRMSA-N 318.457 4.005 30 1 DIEF biogenic N#CCCN(Cc1coc(-c2ccc(F)cc2)n1)c1ccccc1 72101433 RAVDWKUYJCEJSH-UHFFFAOYSA-N 321.355 4.401 30 1 DIEF O=C(/C=C/C[C@@H]1CC=CC(=O)O1)CCc1ccc2ccccc2c1 103254850 GNUMHHXYXREGCE-WRSLSUIGSA-N 320.388 4.160 30 1 DIEF C=CC[C@@]1(O)C[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1CCC 169298305 HAJGRIJELRSGMX-OSGQAZFXSA-N 315.413 4.372 30 1 DIEF N#Cc1ccc2c(C(=O)c3ccnc(Cl)c3Cl)coc2c1 587278899 WJBOQHUGUICFCC-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF CC(C)=C1C(=O)C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@]3(C)CC[C@H]12 2356668701 YUVBUOIJKQKXOJ-AZRLMQBVSA-N 318.457 4.197 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@]23C)C1 2356715523 KDXMSTXPVWCEJL-RAUXBKROSA-N 302.458 4.435 30 1 DIEF C=C[C@@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356798070 OVGLBQCHAGURSD-IDLKRIRRSA-N 314.469 4.291 30 1 DIEF COc1ccccc1C#CC1=CC(=O)C[C@H](c2ccc(F)cc2)C1 61921109 SFQVVOCQVPATRD-GOSISDBHSA-N 320.363 4.259 30 3 DIEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1 14777827 SFXYAAFUXNWNQF-BJMVGYQFSA-N 324.376 4.339 30 1 DIEF in-vitro C=CC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12 28569025 SKEXCOMDSMNEFW-UJPCIWJBSA-N 316.485 4.227 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1C[C@@H](O)[C@]3(C)[C@@H](O)C2 34019366 FEXKLZKJWJGBAY-JHBMXPPKSA-N 304.474 4.227 30 1 DIEF CCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2 42988490 OAICMMJEGXGLTB-UHFFFAOYSA-N 315.457 4.205 30 1 DIEF CCOc1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587914982 GVKYQSHHWUZFHD-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(OC(=O)C(C)=C[C@@H]12)[C@@H](C)CC3=O 2356401035 RHLWSBBVSCLFDY-QEWYBTABSA-N 312.409 4.127 30 1 DIEF C=C1CC[C@]2(C)C(C)=C[C@H](O)C[C@H]2[C@]1(C)CCC(C)=CC(=O)O 2356521259 POABTCWBKVBFFT-RAUXBKROSA-N 318.457 4.487 30 1 DIEF O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1 8683652 KXZWPMIYLHXBPE-UHFFFAOYSA-N 321.130 4.031 30 3 DIEF C=C1CC[C@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1 29327583 VVCJPKYUROBSPS-SESVDKBCSA-N 309.453 4.027 30 1 DIEF C=C(CCCCCCC)C(=O)Nc1cc([N+](=O)[O-])ccc1O 44323824 GVHZRXNJXNUOIG-UHFFFAOYSA-N 306.362 4.156 30 1 DIEF CCCCCCCCCCCCc1cn(CC(=O)OCC)nn1 84653943 RTFPYEAQXDZPNC-UHFFFAOYSA-N 323.481 4.305 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)[C@H](O)CC[C@]23C)C1 95486315 NFUDIHFRVVFXHZ-IEJRGFGGSA-N 304.474 4.085 30 1 DIEF biogenic,in-vitro C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/CO)CC/C=C(/C)CC[C@@H]12 195184872 ZMVCRUREHOFWFQ-QKRVGVKUSA-N 316.441 4.250 30 1 DIEF O=C(/C=C/c1ccc(-c2ccncc2)cc1)c1cccc(O)c1 1857548023 GHKWSAXLDYCGJD-RMKNXTFCSA-N 301.345 4.350 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2 2356561555 HSEBHBOVPDOIEQ-VROUVPMXSA-N 304.474 4.227 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@](O)(C(C)C)CC[C@]2(C)O[C@@H]2CC1 2356800438 QBPXMGYIPZAOPC-FUMNGEBKSA-N 322.489 4.139 30 1 DIEF CC(=O)[C@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 66322898 JGMOKGBVKVMRFX-HUJIQXBTSA-N 312.453 4.500 30 3 DIEF in-man CCC[C@@]1(CC(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21 4423963 WHKOTVSECPPDCI-IBGZPJMESA-N 310.397 4.197 30 1 DIEF CCC1=C(C)C(=O)[C@]2(CCC=C(C)[C@@H]2CC=C(C)C)C(=O)O1 14616194 ZAPRMARLSZLHMW-HNAYVOBHSA-N 302.414 4.495 30 1 DIEF biogenic CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1 28948345 DSYIKYJOFCHRPP-QINSGFPZSA-N 310.513 4.397 30 1 DIEF O=C(CCCC[C@@H](S)CCS)Nc1ccccc1Cl 49070542 IKHPRSJLBWGVOF-LLVKDONJSA-N 317.907 4.457 30 1 DIEF COc1cc(CCC(=O)/C=C(O)/C=C/c2ccccc2)ccc1O 103538367 VDJKFYMBUNXNKW-FIWBUKDJSA-N 324.376 4.058 30 1 DIEF biogenic,in-vitro C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/CC/C(C)=C/C[C@H]12 136289817 YOAADYNXXZGBQN-OPNQMTJSSA-N 316.441 4.489 30 1 DIEF C=C[C@](C)(O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 238761020 UJWQIBVPUKAAAE-QPASBCPISA-N 306.490 4.473 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](C1)[C@H]1C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]32O1 2356540814 ADCVPVSPVHTOOY-XSINAMBDSA-N 318.457 4.417 30 1 DIEF C=C1CCC=C(C)CC[C@H](O)[C@@]2(C)CCC(=C[C@@H]1O)C(C)(C)O2 2356785322 ABENTLPUKBXAOM-CMKODMSKSA-N 320.473 4.059 30 1 DIEF CC1=CC(=O)[C@]2(C)CC[C@@](C)(CCC(=O)C(C)C)C(=O)[C@H]2CC1 2356852267 QORCSYCSEDDCTG-CDHQVMDDSA-N 318.457 4.293 30 1 DIEF CC1=C2c3ccc(O)cc3C[C@@]2(Cc2ccccc2)CCC1=O 12353795 ADTLCXAJDYLQPZ-NRFANRHFSA-N 304.389 4.314 30 1 DIEF CC(/C=C/C(=O)NO)=C\[C@@H](C)Oc1cccc(-c2ccccc2)c1 66104641 BDBQTCFLZWCDDN-PIGCJNBQSA-N 323.392 4.129 30 1 DIEF C=CC[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1 95589796 XJRQUBWDIOGDGR-OAQYLSRUSA-N 315.396 4.346 30 1 DIEF N#CCC[C@H]1[C@H](C#N)[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 105515601 OLOUVKVPMPHARG-JRPBRRGXSA-N 310.011 4.108 30 1 DIEF C=C1C(=O)[C@H]2C[C@]1(O)CC1=C2[C@]2(C)CCCC(C)(C)[C@H]2CC1 299850623 CHRNFZZARNTWCF-KQEPKPNTSA-N 300.442 4.189 30 1 DIEF C=CCN=c1sc2c(C)c(O)c3ccccc3c2n1CC=C 377807774 IOGOBFAGFOMDOI-UHFFFAOYSA-N 310.422 4.143 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2nsnc12 587920547 JGVCRHRLGGLNQW-UHFFFAOYSA-N 314.797 4.062 30 1 DIEF CC1=C[C@H](O)[C@H](C(C)(C)O)CC[C@]2(C)O[C@H]2CCC(C)=CCC1 2356791307 GOAFLRUBBSJMJG-LXZJYRNTSA-N 322.489 4.139 30 1 DIEF CCCCCCCCCC[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O 2356801757 RRUDWPGBCCVASI-HZPDHXFCSA-N 311.466 4.229 30 1 DIEF C=C[C@@]1(C)CCC2=C(C1=O)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C 38689860 QEJQGPXJSLFQMR-HZVDNRATSA-N 302.458 4.435 30 1 DIEF biogenic,in-vitro Cc1ccc2c(N/N=C/c3ccccc3[N+](=O)[O-])cc(C)nc2c1 45229178 SKLCJPRSWJXJLS-YBFXNURJSA-N 320.352 4.206 30 1 DIEF C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC(C)=O)c1 70455203 VYHLYJHFTZBZOZ-UHFFFAOYSA-N 308.377 4.442 30 1 DIEF biogenic,in-vitro C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](O)C1 95598430 DDBLDAGSFDWDCS-CETRPMQOSA-N 324.505 4.122 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1cccs1 587920268 BUMIMWWSQCHGMO-UHFFFAOYSA-N 314.797 4.200 30 1 DIEF C=C1C[C@@H](C)[C@H]2CN(CC3CC3)CC[C@]2(c2cccc(O)c2)C1 3801523 REMVDAVFSZHVLT-MAODMQOUSA-N 311.469 4.348 30 1 DIEF C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/CCOC1=O 38420862 NMJUQUGTCLZQRB-IEHDDZCVSA-N 318.457 4.019 30 1 DIEF biogenic,in-vitro CCCCCCCC[C@@](C)(O)CCc1[nH]c(=O)c(C)c(O)c1C 49784546 XWYUEMDQPQGNPQ-LJQANCHMSA-N 323.477 4.132 30 1 DIEF CCCCCCCCCCCCCCC[C@H](O)[C@@H](O)C(=O)O 102183408 UAZFXPRZXKJSFJ-DLBZAZTESA-N 316.482 4.274 30 1 DIEF CC(C)=CC(=O)/C=C(\C)CCOc1ccc2ccc(=O)oc2c1 136656731 MLKBWFQLENQJAR-SDNWHVSQSA-N 312.365 4.044 30 1 DIEF O=C1C/C(=N\C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12 169702612 DNUGRQWYBDXTST-YASMYJHSSA-N 323.396 4.015 30 1 DIEF C#CCCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1 1857653809 ZGVUOTZKAXBMKP-UHFFFAOYSA-N 322.335 4.391 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]2O[C@@]2(C)C[C@H]1O 2356307447 XOQRLJYANAGGQG-CXQPBAHBSA-N 318.457 4.075 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(C)=CCO 2356550877 MJHWZTRFACWHTA-YRPNKDGESA-N 306.490 4.476 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C(C)=CC)[C@@H]2C 2356590264 ISTBXSFGFOYLTM-QQDKQVRDSA-N 316.441 4.392 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@H]1[C@H]3O 2356634443 HITKWSRNQQUDFB-YKNLCDAHSA-N 302.458 4.125 30 1 DIEF C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H]2[C@@]3(C(=O)Nc4ccccc43)[C@@]21C#N 2356715033 OIBWFYOBXWQXKY-HOUJDRPRSA-N 318.420 4.195 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CCC2=C(C)CO[C@@H]2C=C(C)CC[C@H]1O 2356844308 NTIJUNZGVNGBCH-YSTOQKLRSA-N 318.457 4.077 30 1 DIEF N#CC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 13491911 CNIDOVFNKPSGRM-FQEVSTJZSA-N 318.420 4.163 30 1 DIEF C#CC[C@@H](CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O 26743416 NPRFWBSSEJXAEN-OFBHVFLISA-N 319.404 4.408 30 1 DIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=O 36432844 FYUKPQHYILWIKD-ISARSNTHSA-N 306.446 4.308 30 1 DIEF COc1cc(F)ccc1C(=O)/C=C/c1cnc2ccccc2c1 40584495 HAMFMMDFMVJJPO-RMKNXTFCSA-N 307.324 4.279 30 1 DIEF COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 45357120 DAQNRQYNYCAAEC-LUZURFALSA-N 324.376 4.008 30 1 DIEF CCCCCCCCCCC[N+](C)(C)[BH-](Br)C#N 195306418 MKYDQNPZCULRHC-UHFFFAOYSA-N 317.124 4.272 30 1 DIEF CC[C@]12C=CC3=C4CCC(=O)C=C4C[C@@H](C)[C@H]3[C@H]1CC[C@]2(C)O 253648969 YSLBKLPPCJJNEK-GYLNFWRQSA-N 312.453 4.356 30 1 DIEF C=CCCO[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587525942 UFTDVUDZIJPDQM-AZUAARDMSA-N 312.409 4.025 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc(Cl)c1Cl 587900149 MULMEEMTYIVPSQ-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF COc1ccc(Cl)cc1C#Cc1sc(C)cc1[N+](=O)[O-] 587918671 DDSVMMKMJSOFTB-UHFFFAOYSA-N 307.758 4.027 30 1 DIEF C=C1CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]2[C@]1(C)CCC(C)=CC(=O)O 2356521257 POABTCWBKVBFFT-ONCXSQPRSA-N 318.457 4.487 30 1 DIEF Cc1coc2c1[C@H](C(=O)C(C)C)[C@]1(C)C(=CCC[C@H]1C)C2=O 2356780238 PYPZEDQQBAVKFJ-PEELUZDISA-N 300.398 4.456 30 1 DIEF C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)[C@@H]1C 96086676 YIBIQGNVXNLHOE-MFKVJZQJSA-N 302.458 4.147 30 1 DIEF in-vitro C/C1=C/CC[C@]2(C)O[C@H]2/C=C(/C(C)(C)O)CC[C@H](C)CC(=O)C1 169290399 IRGVGKNVASOSJW-PVGWSCIZSA-N 320.473 4.347 30 1 DIEF C#CCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 222429579 BUGNCFQSSWMTRT-UHFFFAOYSA-N 304.345 4.252 30 1 DIEF Nc1ccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1 299825191 DECQFHZEBDZFLO-CYBMUJFWSA-N 311.406 4.277 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c([C@@H](C)N=O)c1 587901972 CIHGLWAWWIAVPJ-LLVKDONJSA-N 315.756 4.281 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c([N+](=O)[O-])c(F)c1 587915866 YOQBCIZQCQLVOI-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF C=C1C[C@H]2C=C[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@]34COC)[C@]1(C)O[C@@H]21 2356354634 NYSWEDLWYPSASD-KFEVXASFSA-N 314.469 4.365 30 1 DIEF CN(C)CCC/N=C1\c2ccccc2CSc2ccccc21 27090095 HPKVUWJOSZBIBA-FMQUCBEESA-N 310.466 4.081 30 1 DIEF C=C1CCC[C@@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 238783506 KKUYFJMPBSOTQV-ARLBNVOWSA-N 304.474 4.227 30 1 DIEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C=C\OC 238785383 NLLSHZUFFBWYOP-QVXXECAASA-N 308.425 4.049 30 1 DIEF COc1cccc(C2(c3nc4cccc(C#N)c4[nH]3)CCCC2)c1 587933826 WCTGWEYFNIXHQJ-UHFFFAOYSA-N 317.392 4.303 30 1 DIEF C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)C(=NO)C[C@H]12 2356745979 KGLKVWLSEPPSBO-WCVDCBDPSA-N 301.430 4.349 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C3=CC=CC(C)(C)O[C@@H]3O[C@H](O)[C@@H]12 2356754402 AZNWMLNRLJCFPZ-BVBHFADKSA-N 316.441 4.261 30 1 DIEF COc1ccc(/C=C2\CCCc3ccccc3C2=O)c(OC)c1 26836642 UKXDVUKXTUDXDV-FOWTUZBSSA-N 308.377 4.306 30 1 DIEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 28972625 IFUJUCUWCLVMER-XNCJAFBWSA-N 302.458 4.125 30 1 DIEF C=C[C@@](C)(O)CCC(=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CCC(C)=O 34541141 MIBOQXYKXXXWCG-DBVUQKKJSA-N 322.489 4.475 30 1 DIEF COc1ccc(F)cc1C(=O)/C=C/c1ccnc2ccccc12 40576219 CCJMTPUIUQSEOC-SOFGYWHQSA-N 307.324 4.279 30 1 DIEF O=C1C(=O)c2ccccc2C2=C1CC[C@H](c1ccc(Cl)cc1)O2 72172276 LPAFRGZQLNDMEY-MRXNPFEDSA-N 324.763 4.368 30 1 DIEF C=CCCCCOc1ncc(-c2ccc(Cl)cc2OC)n1C 103240083 CYEGDZWVJCBGKM-UHFFFAOYSA-N 320.820 4.484 30 1 DIEF CC(C)=CC(=O)C/C(C)=C/C[C@@H]1O[C@]1(C)/C=C/C/C(C)=C/CO 140435736 YWIMDMMGJHSTKV-BWEXIVJMSA-N 318.457 4.291 30 1 DIEF C#Cc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587486977 YBOUEZRTPUQDTI-LJQANCHMSA-N 306.361 4.033 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2cn[nH]c2c1 587907235 HDOKPPCJJPQEPB-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF N#Cc1ccccc1OC(=O)Nc1ccc(OC(F)(F)F)cc1 1857589823 YONMTZYVNCIQMW-UHFFFAOYSA-N 322.242 4.068 30 1 DIEF CCCCCCCCCCN=c1[nH]nc(-c2ccncc2)o1 1857746867 IOYAWGFLNHBJJI-UHFFFAOYSA-N 302.422 4.106 30 1 DIEF CCCCCCCCC=CC[C@H](OC(C)=O)[C@@H](C)NC(C)=O 2356553148 PRVBRHBWWSPESP-QAPCUYQASA-N 311.466 4.140 30 1 DIEF C=C1[C@H](O)CC[C@]2(C)CCC3=C(C)CC[C@@H]([C@H](O)[C@@H]12)C3(C)C 2356761991 QDSRNVITOJPOJZ-JAYZULETSA-N 304.474 4.227 30 1 DIEF C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccccn1 66104761 QJFLZCWGKFNQDC-MOSHPQCFSA-N 308.410 4.350 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)C[C@@]2(O)C[C@@H](C)[C@@H](C1)O2 95595632 UNUNAUJVYWLNJW-WWUUMWGSSA-N 324.505 4.280 30 1 DIEF C=C1CC/C=C(/C)C[C@H](O)/C(C(C)C)=C\[C@H]2[C@H]1CC[C@]2(C)O 169293385 YMOPJGVZPYEQEV-ZMLNXEBJSA-N 304.474 4.393 30 1 DIEF CCCCCCCCC[C@H](O)C#CC#C[C@H](O)C1CCCCC1 473133420 ZWZNDWJCSGYVQQ-SFTDATJTSA-N 318.501 4.436 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2nc(C)c(C)n2c1 587912554 KMUBZBSWZODLSJ-UHFFFAOYSA-N 324.811 4.321 30 1 DIEF COc1ccc2c(c1)[C@@H](c1cc(F)cc(C#N)c1)N(C(C)C)CC2 962090119 IXMHFJHESFMRCK-HXUWFJFHSA-N 324.399 4.062 30 1 DIEF CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356520362 KRLNSPRYFLSTPO-MCHXDPIISA-N 300.442 4.045 30 1 DIEF COCCOc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1 28823078 PISCDHVNCKBABZ-UHFFFAOYSA-N 318.376 4.107 30 1 DIEF CNc1ccc(C(=O)/C=C/c2ccc(Br)s2)cc1 28826791 RBOSXNKTSXWJOS-SOFGYWHQSA-N 322.227 4.448 30 1 DIEF C#Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1 40379424 OLMBCUZWJVTVBA-OQLLNIDSSA-N 304.320 4.219 30 1 DIEF CC1=C2CC/C(C)=C\[C@@H](O)C[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 169292398 LZVSZONHJCIUBX-KBQYKVDYSA-N 318.457 4.077 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)[C@H]1O 238766966 DKZUGBXOAOLWAX-ZWDFGCBGSA-N 318.457 4.177 30 1 DIEF O=C(Nc1ccc(F)c(Cl)c1)C(C(F)(F)F)C(F)(F)F 2284578 WGQWVYYJRYFWJO-UHFFFAOYSA-N 323.595 4.158 30 1 DIEF biogenic Cc1cc(C)c(/N=C/c2c(O)oc3ccccc3c2=O)c(C)c1 102388607 WGUBHJHFSCCBLI-KEBDBYFISA-N 307.349 4.174 30 1 DIEF C=CC(C)(C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1F 103199038 SKAVZHLFDFYTEA-GXFFZTMASA-N 308.784 4.008 30 1 DIEF CCCCNC(=O)c1ccc(/C=C/C(=O)c2ccc(C)o2)cc1 103233460 OFGVZEMHGGTKPX-DHZHZOJOSA-N 311.381 4.014 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@]1(O)C3 238745683 FCBPGJGLXFXABE-HUTLCRKWSA-N 302.458 4.269 30 1 DIEF COC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 253684164 JYMVNNNTLDUEBG-FZIGSOAOSA-N 316.441 4.062 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(N)CCC2)cc1 587905892 LWWKZBVOPYQRNN-UHFFFAOYSA-N 311.812 4.086 30 1 DIEF C=CCOc1ccc2c(Nc3cccc([N+](=O)[O-])c3)ccnc2c1 1857611798 HMIGGQHCDZPBNT-UHFFFAOYSA-N 321.336 4.451 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3[C@@H]21 2356316685 HZWZHWTZLZZBFF-KFILVGPFSA-N 302.458 4.125 30 1 DIEF C=C1CC[C@@H](C(C)C)C=C[C@](C)(O)CC(=O)C[C@@]2(C)CC[C@H]1O2 2356527470 AWEQBHZSWLHAGK-RSPOEFSDSA-N 320.473 4.203 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 2356731407 NBFBYWJCKOISSW-QQXMDYFESA-N 318.457 4.179 30 1 DIEF Fc1ccc2c(c1)/C(=N\Nc1nc3ccccc3[nH]1)CCS2 33044160 KSKYHUONEAPCKQ-NDENLUEZSA-N 312.373 4.014 30 1 DIEF FC(F)(F)c1ccc2[nH]cc/c(=N/N=C/c3ccccc3)c2c1 45210517 VNZHZWYIOCTZHM-SSDVNMTOSA-N 315.298 4.122 30 1 DIEF COc1cc(-c2cccs2)cc(/C=N/c2ccccn2)c1O 169699748 UXDFHQKTKVMODK-YBFXNURJSA-N 310.378 4.275 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)C1 205489822 PJBQQIKTIGUTST-BEUOHLRXSA-N 320.473 4.401 30 1 DIEF CC#CCCCCCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587956460 CVSJFWFUIGNBRS-UHFFFAOYSA-N 304.397 4.213 30 1 DIEF Clc1nc2ccccc2cc1/C=N\Nc1nc2ccccc2[nH]1 13140600 WDHRQCWTBYKJOT-GRSHGNNSSA-N 321.771 4.211 30 1 DIEF Cc1cc(N/N=C/C2CCCCC2)c2cc3c(cc2n1)OCO3 43077498 VZHVLOROBBTZKY-VXLYETTFSA-N 311.385 4.250 30 1 DIEF CCCCCCCCCOC(=O)CCCCCNC(=O)O 43617276 AXDJMGIGRBJCKN-UHFFFAOYSA-N 301.427 4.108 30 1 DIEF C/C=C(\C)C(=O)O[C@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@@H]1C(C)C 158129257 KSNCJWJBHSJBQD-ISNOIZGUSA-N 316.441 4.392 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@H]2/C=C(\C(C)(C)O)CC[C@H](C)CC(=O)C1 169290400 IRGVGKNVASOSJW-WIGRFRBRSA-N 320.473 4.347 30 1 DIEF CC(C)=C(C)C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874922 JZNPDTFSHYCIHH-UHFFFAOYSA-N 310.224 4.012 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(C)COC2)c1 587904577 QOIWQSQOGCIMLJ-UHFFFAOYSA-N 312.796 4.036 30 1 DIEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)C[C@]12O 2356406307 SULKXQMMQODDRN-VTCANLHHSA-N 320.473 4.084 30 1 DIEF C#Cc1cccc(Nc2nc(NC(C)C)nc3ccsc23)c1 61904318 MTLHRVVOGKMVLB-UHFFFAOYSA-N 308.410 4.237 30 3 DIEF CC1(C)C=CC(=O)[C@@H](C(=O)Nc2c(Cl)cccc2Cl)C1 5963695 PKPSHIAYYXAQFW-VIFPVBQESA-N 312.196 4.103 30 1 DIEF C#C/C=C\CCCC/C=C\C#CC#CCCC/C=C\C#CCO 34151245 XCLAUSBLXUZFRL-FNASMSCBSA-N 304.433 4.021 30 1 DIEF CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1O 96923906 JKCUWWAEUAAAIM-VQHVLOKHSA-N 302.757 4.340 30 1 DIEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C\CC[C@]3(C)O[C@H]3C[C@@H]12 169293218 DFVBARBOGQRBPH-WEAJZJJASA-N 316.441 4.489 30 1 DIEF CC(C)=CCC[C@@H](C=O)[C@H]1CC/C(=C/CC/C(C)=C/CO)CO1 238733495 UCKHUGXNJNCONK-UTQGQJBBSA-N 320.473 4.372 30 1 DIEF C=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C\CC[C@]1(C)O[C@H]1CC[C@]2(C)O 238767489 UORKGCGVAYLWPF-BCNUYOBTSA-N 320.473 4.155 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1c[nH]nc1C 587901841 WEHQWNJDHIJYCH-UHFFFAOYSA-N 322.795 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2cccnc12 587911443 HMZQIVFAZFXJKT-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF C=C[C@@]1(C)CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O 1857754853 KAMYJAIOJODGLO-RKOGWWSCSA-N 302.458 4.435 30 1 DIEF CCCCCCCC1=C[C@@](O)(C(=O)CCCCCC)OC1=O 1911574992 NAZSXQGQWGMPPM-SFHVURJKSA-N 310.434 4.058 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)C(CO)=CCCC(C)=CC[C@H]12 2356678162 VJBXUPCUANWSEP-MTQWCTHYSA-N 304.474 4.395 30 1 DIEF C(#CC1CCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2 13657606 VLHRHMJEQNUBHM-UHFFFAOYSA-N 314.388 4.460 30 3 DIEF O=C1C=CC(Cl)=C/C1=C\Nc1ccc(Br)cc1 104027509 PJXCDMZQFPDTEA-CMDGGOBGSA-N 310.578 4.007 30 3 DIEF Cc1cccc(/C(S)=N/C[C@@]2(C)C[C@H](O)CC(C)(C)C2)c1 26992813 CMQGOWUJGRCBSO-QAPCUYQASA-N 305.487 4.249 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]12 32303244 DFVBARBOGQRBPH-ROAYPOSUSA-N 316.441 4.489 30 1 DIEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C=O 33803679 ZCTUNYRXJKLWPY-JTPITWTBSA-N 316.441 4.075 30 1 DIEF in-man CCCCCCCC/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)O 59745270 WBZXABQRBWTVNN-ZDSADJCOSA-N 314.466 4.050 30 1 DIEF O=C(/C=C/C[C@H]1CC=CC(=O)O1)CCc1ccc2ccccc2c1 103254881 GNUMHHXYXREGCE-BEGIUABZSA-N 320.388 4.160 30 1 DIEF Cc1coc2c1[C@@H](C(=O)C(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O 238740817 PYPZEDQQBAVKFJ-VRHCTWJESA-N 300.398 4.456 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)CF)[C@@H]12 253706334 RIUMYCCCNLGPAG-TZPNZQCXSA-N 320.448 4.075 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1CNC1CC1 587901723 OZELKIPXELXIAU-UHFFFAOYSA-N 311.812 4.000 30 1 DIEF C#Cc1ccccc1[C@]1(C)NCCc2c(Cl)cc(Cl)cc21 963115181 ZUXNFCYJVPQUCY-SFHVURJKSA-N 316.231 4.384 30 1 DIEF CC(C)=CCCC(C)=CCC[C@H](C=O)[C@@H]1CC[C@@H](C=O)[C@H]1C=O 2356467227 HSCUXCZWEKXESM-FUMNGEBKSA-N 318.457 4.315 30 1 DIEF CCCCC[C@H](O)C=C[C@@H]1O[C@H]1CCCCCCCC(=O)O 2356568485 BWLQUNFALXKBSJ-ULQDDVLXSA-N 312.450 4.067 30 1 DIEF CCCn1cc(SCC/N=C2\CCCN2C)c2ccccc21 26402603 USGUADDJRRJMTD-VHEBQXMUSA-N 315.486 4.268 30 1 DIEF O=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1 299840154 USHSMQJPFGHNIF-UHFFFAOYSA-N 319.392 4.202 30 1 DIEF C#CC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 299870043 JKPDEYAOCSQBSZ-VLFNSIGCSA-N 310.437 4.091 30 1 DIEF in-vivo C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2[C@H](O)C1 523041625 NOMCEPDYZFZNLH-JGFIGGHZSA-N 304.474 4.083 30 1 DIEF biogenic CC(C)Oc1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1 587190427 IXJYVRBTDRSVAS-CYBMUJFWSA-N 321.380 4.362 30 1 DIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)c(C)c1)CC2=O 587470339 SHLXYIHDIAKEMW-IBGZPJMESA-N 321.376 4.231 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(OC(C)C)c1 587917136 AJVSUADXQYBPMJ-UHFFFAOYSA-N 319.763 4.070 30 1 DIEF CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1cccc(C#N)c1 1772630710 MMUSYYVQWDEOOL-UHFFFAOYSA-N 315.376 4.137 30 1 DIEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@H](C)[C@]23C=CC(=O)[C@@]13C 2356498669 DTEDIGLLXLATOQ-QOZBGNNQSA-N 316.441 4.082 30 1 DIEF C=C(C)C1=CC=C(C)CCC(=O)[C@H](C)CC[C@H](O)[C@@](C)(O)CC1 2356782696 KBGILZAVPNGPNK-UXPWSPDFSA-N 320.473 4.107 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 2356799019 TWVBIVWLBIJJLR-IZBJGVDFSA-N 320.473 4.299 30 1 DIEF C=C1CC[C@@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@@]2(C)C[C@@H]1O 2356871516 YBQUCTGYBPMQDP-MEBIHWHUSA-N 302.458 4.291 30 1 DIEF CN1[C@@H]2CC[C@@H]1CC(=NOC(c1ccccc1)c1ccccc1)C2 101992766 KATPFMNBDOBRRF-WOJBJXKFSA-N 320.436 4.405 30 1 DIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC 587902065 HYTBGAIYEHGONP-UHFFFAOYSA-N 316.784 4.156 30 1 DIEF C=C[C@](C)(O)C[C@H](O)C=C(C)C[C@H](O)C=C(C)CCC=C(C)C 2356382163 ORFNMFQBYRQSRP-AQNXPRMDSA-N 322.489 4.064 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H](O)[C@H](C(C)(C)O)CC1 2356795375 LXQCWNJHELXWBL-MLYOOKFZSA-N 322.489 4.139 30 1 DIEF C[C@]1(c2ccc(F)cc2)OC(/C=C/c2ccsc2)=CC1=O 34463745 BSTXZYFOVKFYGC-WJCMJQHKSA-N 300.354 4.299 30 1 DIEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)cc1 38193014 ZOMOTLMYEXEKHH-MAUKXSAKSA-N 322.408 4.036 30 1 DIEF CCCCCCCCCCCCCC[C@@H](N)CNCC(=O)O 43285357 XAKRXSZNLOFARY-QGZVFWFLSA-N 314.514 4.079 30 1 DIEF COc1ccc(/C=C/C(=O)/C(C)=C/c2ccc([N+](=O)[O-])cc2)cc1 103236208 OVLPQYKGJWYPLY-MZXMXVKLSA-N 323.348 4.289 30 1 DIEF Cc1ccc(SCc2nc3cc(C#N)c(C#N)cc3[nH]2)c(C)c1 586964392 CFHZWCYWRAXYOY-UHFFFAOYSA-N 318.405 4.215 30 1 DIEF CCCc1c(O)ccc2c1O[C@H](C(C)(C)CCC#N)CC2=O 587469283 MWKCLWKEJNNHGK-INIZCTEOSA-N 301.386 4.008 30 1 DIEF CCCCCCCC[C@H](C)CCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356638832 SGLNBHHBSFRGQX-LSDHHAIUSA-N 323.477 4.395 30 1 DIEF C=C1CC[C@H](O)C=C(C)C[C@@H]2[C@@H]1C[C@@]2(C)C[C@H](O)C=C(C)C 2356799739 UUFPLRVJFPRBBN-OMQSBVIBSA-N 304.474 4.393 30 1 DIEF C=CC(C)(C)c1cc(C(=O)/C=C/c2ccccc2)c(O)cc1O 28477134 PHEAXNFAWHKTKZ-ZHACJKMWSA-N 308.377 4.458 30 1 DIEF CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 253852922 NVUUMOOKVFONOM-XYWBXWKWSA-N 300.442 4.333 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc([N+](=O)[O-])c1 587904115 BPSAUBMNICFMNV-UHFFFAOYSA-N 322.147 4.310 30 1 DIEF C[C@@]12CC[C@H]3[C@@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857571701 KIUNBUZCKHWNHF-UNVVTRJASA-N 318.482 4.345 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)C(=O)O 2356524191 USNLWGSHMJHWQY-NLPMXTIOSA-N 318.457 4.343 30 1 DIEF CC1=C[C@@H]2OCC(CO)=C2CC[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356790825 GAXABMNBAMHBPC-XUVXKRRUSA-N 318.457 4.078 30 1 DIEF C(#Cc1cccnc1)CCCN1CC=C(c2ccccc2)CC1 1533846 HJIACVVLQLKTJY-UHFFFAOYSA-N 302.421 4.003 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)c3c(NC=O)cccc3C(C)(C)[C@H]2CC1 15217365 XZRPXEKKESPHHS-VBKZILBWSA-N 309.409 4.258 30 1 DIEF biogenic Cc1ccc([C@@H]2CC3=C(O2)C(=O)c2ccccc2C3=O)c(C)c1 169326678 NNMBSUPYWOJKFT-KRWDZBQOSA-N 304.345 4.098 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1C[C@@H](C)C2=O 587911018 FCEXSDHRDOWEAH-GFCCVEGCSA-N 310.780 4.123 30 1 DIEF CC(=O)c1ccccc1N=C(C)c1cc2ccccc2oc1=O 1081818902 JKYDDZCCPXCBML-UHFFFAOYSA-N 305.333 4.136 30 1 DIEF biogenic C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C=O 33803677 ZCTUNYRXJKLWPY-XYKZDZFDSA-N 316.441 4.075 30 1 DIEF in-man C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(O)[C@@H]2CCC[C@]3(C)C(=O)O)C1 35941594 MXGSLCNVYMDELJ-MRLXWHFUSA-N 320.473 4.401 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@]3(C[C@H](OC3=O)[C@@H]3C(C)(C)CCC[C@@]23C)O1 169332423 GDRJYAYEFNIHKA-LFZGFYNSSA-N 318.457 4.258 30 1 DIEF c1ccc(C/N=C2/NCc3ccccc3N2c2ccccc2)cc1 1772585730 PIKQCLUKBOXVFB-UHFFFAOYSA-N 313.404 4.484 30 1 DIEF O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N\Cc1ccccc1 1779849811 KMCBUAIMRXEVKV-RHTHQAGFSA-N 305.377 4.216 30 1 DIEF C[C@@H]1C(=O)C=C2C(C)(C)CCC[C@@]2(C)[C@]1(O)CCc1ccoc1 2356436426 LNSHYHLTQFBCDL-XMCHAPAWSA-N 316.441 4.305 30 1 DIEF CCCCC[C@@H]1O[C@H]1C=CC(=O)CCCCCCCC(=O)O 2356584038 RCMABBHQYMBYKV-IRXDYDNUSA-N 310.434 4.275 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]23C)C1 2356715525 KDXMSTXPVWCEJL-XEYPJELSSA-N 302.458 4.435 30 1 DIEF CC(=C1C(=O)C[C@@H]2[C@H]1C2(C)C)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 2356732122 YMYZFEUFVGKZEM-BBNKJRPNSA-N 301.474 4.406 30 1 DIEF Cc1ccc(NC(=O)CC#N)cc1-c1nc2ccccc2s1 29230794 OERJHXBIEUURIY-UHFFFAOYSA-N 307.378 4.124 30 1 DIEF CCCCCCCCn1c(-c2ccc([N+](=O)[O-])cc2)cnc1N 66111554 WGHIVHKHPMAOGQ-UHFFFAOYSA-N 316.405 4.401 30 1 DIEF CCCCCCC/C=C/C(=O)CCc1ccc(O)c(CO)c1 238746406 ARRIWABUGUWUMJ-CMDGGOBGSA-N 304.430 4.303 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1CCc1ccoc1 299860952 KBJBDCLXMRLSGZ-UMGGQSCQSA-N 316.441 4.162 30 1 DIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 2356729769 IHXWVVUXBITQBH-MEBIHWHUSA-N 318.457 4.343 30 1 DIEF CC(C)C1=C[C@@H]2O[C@]2(C)CCC=C(CO)CC[C@@H]2O[C@@]2(C)CC1 2356790335 FLOUJRCKFNTLIF-HAGHYFMRSA-N 320.473 4.157 30 1 DIEF COc1cccc(C2=CC(=O)[C@@H](C(C)(C)C)N2C(C)(C)C)c1 102015234 PALRJVZWALCDGW-KRWDZBQOSA-N 301.430 4.134 30 3 DIEF N#Cc1cc2nc(-c3ncccc3Cl)[nH]c2cc1C(F)(F)F 587065642 UWOGKENVICIXEN-UHFFFAOYSA-N 322.677 4.169 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587189799 FLIGNGWYMUIGEA-JTQLQIEISA-N 322.755 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC 587901752 QLISFLVTTSRFEG-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF COc1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1 587904279 HJLPOHQTWGAABG-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(SC(C)=O)cc1 587919207 ITSZXLMHDJJMQU-UHFFFAOYSA-N 316.809 4.387 30 1 DIEF C=C(CCC=C(C)CC(=O)CC(C)C)[C@@H](O)CCC(C)=CCO 2356478184 VKHDETPVJBOHTK-FQEVSTJZSA-N 322.489 4.354 30 1 DIEF CC1=CCC[C@@H]2[C@@H]1CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(O)C1=O 2356799947 PMQYREWIDMVIQT-QIYDDFJZSA-N 314.425 4.305 30 1 DIEF C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CCC(C)C 13813633 DTPRUFZNAQHCMQ-QAPCUYQASA-N 318.413 4.085 30 1 DIEF C=CCO/N=C/CCCCNc1cc(OC)cc2cccnc12 29307380 YZQKVTFHNOAXHH-SRZZPIQSSA-N 313.401 4.014 30 1 DIEF Cc1ccccc1-c1cnc2c(c1)[C@@H](O)c1cccc(C#N)c1C=C2 45316598 KFRMKDZUZGFMSS-QFIPXVFZSA-N 324.383 4.494 30 1 DIEF C#CCN(CC#C)C12C[C@@H]3CC(C)(C[C@H](C1)c1ccccc13)C2 73224469 UKRIRFLGZJIJGF-OTXOEQGISA-N 303.449 4.159 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@]3(C1)O[C@@H]3C[C@@H]1[C@@](C)(CO)CCC[C@]12C 95912042 GOKSQQGHNNTJNT-VMJIZDNZSA-N 304.474 4.325 30 1 DIEF biogenic,in-vitro CCCCCCCCc1ccc(CCN2CC[C@@H](O)C2)cc1 103275316 SCDLEAJFMXPOKO-HXUWFJFHSA-N 303.490 4.199 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)C/C=C\[C@](C)(O)CC[C@@H]12 169306556 KJXGGBUBHZLVAV-PLYVFIELSA-N 316.441 4.248 30 1 DIEF CCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC 238767677 NKFLWYMWTFGKPW-MRXNPFEDSA-N 300.439 4.402 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccccn2)n1 587910709 OUSQNNXMFHYWGC-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF CC1=C2C=C3C(=O)c4cc(O)ccc4C(=O)[C@@]3(C)C(C)=C2CC1 2356581407 VPLORIOKXLHOFS-FQEVSTJZSA-N 306.361 4.144 30 1 DIEF CCCCCCCC=CCC[C@@H](O)[C@@H](N)Cc1ccc(O)cc1 2356798683 STSAUBXDRWXQBN-VQTJNVASSA-N 319.489 4.320 30 1 DIEF CCCCCCCSc1nsnc1C1=CCCN(C)C1 36289041 CPVSIMRIVUSDCU-UHFFFAOYSA-N 311.520 4.320 30 1 DIEF Cc1ccc(-c2cc(-c3cc(Cl)cc(C#N)c3)ncn2)nc1 221091174 JHTGACIQUYSELS-UHFFFAOYSA-N 306.756 4.039 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 238763504 KNZOPMLSEIFABA-CKNPIIBDSA-N 316.441 4.489 30 1 DIEF C=CCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604828 ZBSTZTWTWRXQTR-VQIMIIECSA-N 310.349 4.079 30 1 DIEF C(#Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccccc1 587953039 DZDOPEYNVLSCDE-UHFFFAOYSA-N 320.355 4.059 30 1 DIEF C=CCc1cccc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c12 587965412 LUHGKWLHPQFLRI-OUKQBFOZSA-N 302.377 4.496 30 1 DIEF C=C[C@](C)(O)C[C@@H](O)C=C(C)C[C@H](O)C=C(C)CCC=C(C)C 2356382162 ORFNMFQBYRQSRP-AABGKKOBSA-N 322.489 4.064 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CCCC(C)=CC[C@@H]12 2356678161 VJBXUPCUANWSEP-LWYYNNOASA-N 304.474 4.395 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 2356731405 NBFBYWJCKOISSW-ORFRNNEJSA-N 318.457 4.179 30 1 DIEF CC1=C2CC/C(C)=C/[C@@H](O)C[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 169292400 LZVSZONHJCIUBX-REPNRTNNSA-N 318.457 4.077 30 1 DIEF C=C(C)CC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600138 LSCSHGNPOZTYSE-PXNSSMCTSA-N 324.376 4.469 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(F)c1F 587915186 LKZDKOOYBIVXNB-UHFFFAOYSA-N 314.665 4.305 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(F)cc1C 587915890 UYUYTQJNZFTYCD-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF CCN(CC)CCC[C@H](C)Nc1ccnc2cc(C#N)ccc12 45302563 TZECBTPRXPPTDB-HNNXBMFYSA-N 310.445 4.029 30 1 DIEF C=CCOc1cc(O)c2c(c1)CCCCCCC[C@@H](C)OC2=O 66074330 YZBYMRFDJDYSKK-CQSZACIVSA-N 318.413 4.399 30 1 DIEF C/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C\[C@H](O)/C(=C(/C)CO)CC1 169370406 OCOAWCHMDBWDLR-GPBBJQJZSA-N 320.473 4.060 30 1 DIEF C=C[C@@H](c1ccccc1)[C@H]1C(=O)CC2(CCCCCC2)OC1=O 169714996 XLWZRXCOFKLDGN-WMZOPIPTSA-N 312.409 4.181 30 1 DIEF COc1cc2c(cc1C)C(=O)C[C@@H]1C(C)(C)CCC[C@@]13O[C@@H]23 238756879 UHKMNUDOCJNLBQ-ZIFCJYIRSA-N 300.398 4.226 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@H]12 2356524423 DFVBARBOGQRBPH-XSYGEPLQSA-N 316.441 4.489 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)C[C@H](O)C[C@]3(C)[C@H]2CC1 34644751 YDCSRZAYXXMRIQ-RPZLJYRGSA-N 304.474 4.085 30 1 DIEF CC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C/C3=C[C@H](C)C[C@]3(O2)C1=O 104102049 MJNNONLDVCCGCA-WAYZPVOHSA-N 312.409 4.066 30 1 DIEF N#Cc1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2cc1C#N 587086767 DZAQWDDIPDPWDC-UHFFFAOYSA-N 317.739 4.108 30 1 DIEF CCCCCCC=CCCCC(=O)C1=C(O)[C@H]2CCCN2C1=O 2356323531 CEGXALHNHLDMPM-OAHLLOKOSA-N 319.445 4.069 30 1 DIEF C/C(O)=N\c1ccc(-c2ccc3ncc(-c4ccoc4)n3n2)cc1 74386062 QWPZVIIUWBAYOW-UHFFFAOYSA-N 318.336 4.264 30 3 DIEF Cc1ccc2c3c(ccc2c1C)C(=O)C1=C(OC[C@H](C)C1)C3=O 13380160 IRINNKUOFOYZDG-SNVBAGLBSA-N 306.361 4.146 30 1 DIEF biogenic C[C@H]1CCC2=C(CCCC2(C)C)C2=C1C[C@]1(O)C=CC(=O)C=C21 15218311 GJURQIFLIZOXFV-YEJXKQKISA-N 310.437 4.420 30 1 DIEF biogenic COc1cccc(Cl)c1/C=C/C(=O)c1ccc(F)cc1O 96142764 INMMYTFQBCLGKO-BQYQJAHWSA-N 306.720 4.089 30 1 DIEF CC1=C2CC[C@@]3(C)CC/C(C)=C/C(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23 169292890 LVOOBOPNPZHQFG-XOAKHAMSSA-N 316.441 4.370 30 1 DIEF CC1(C)CCc2c(ccc3c2O/C(=C\c2ccc(O)cc2)C3=O)O1 238787186 KUKJLCDZYVAPNW-BOPFTXTBSA-N 322.360 4.112 30 1 DIEF N#Cc1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2cc1C(F)(F)F 586883926 IYUUMRJEPRVSTK-SECBINFHSA-N 321.302 4.070 30 1 DIEF CC#CCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820090 OQDSPRNKCJOHFI-FZMZJTMJSA-N 324.237 4.357 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(Cl)c1O 587899944 KDWUXZSEQBTQRP-UHFFFAOYSA-N 307.176 4.416 30 1 DIEF O=C(/C=C(O)/C=C/c1cccc(O)c1)c1cc(Cl)ccc1O 1857760601 KBYMYIKWCUFANP-SPGDJUBISA-N 316.740 4.089 30 1 DIEF C=C[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356440458 CPZIDVPJSUKXFR-MLDLKLRFSA-N 314.469 4.291 30 1 DIEF CCCCCCC[C@H](C)OC(=O)C=Cc1ccc(O)c(O)c1 2356597355 DEXGFPWDAXJBTA-AWEZNQCLSA-N 306.402 4.403 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C=C(C(C)C)[C@@H](C[C@]3(C)O[C@H]3CC1)O2 2356792070 JGZXPWGYSZPDEM-RMMWZPCPSA-N 320.473 4.155 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@@H]2C[C@@H](O)[C@H]1C3 2356874658 YXSCVYKEFLSQJU-GTJKDEEZSA-N 302.458 4.125 30 1 DIEF C=CCCC[C@@H]1NCCc2c1[nH]c1cc(Br)ccc21 43068024 UCPVQKIECQFIDV-AWEZNQCLSA-N 319.246 4.474 30 1 DIEF C=CC[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1 95589795 XJRQUBWDIOGDGR-NRFANRHFSA-N 315.396 4.346 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2C[C@@H]1C[C@H]3O 299835770 LOKVQTXEAICTPG-XFLOCZAYSA-N 302.458 4.125 30 1 DIEF C=CCn1cccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587471218 OXAXPWHFDPHNTA-GOSISDBHSA-N 311.381 4.039 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)[C@@H](C)C2 587907328 KJVVVGDGOXLGCS-LBPRGKRZSA-N 310.780 4.123 30 1 DIEF C[C@@H]1CC=CC[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587966376 DTLMTENCFOIVPW-MWLCHTKSSA-N 316.202 4.267 30 1 DIEF C=C1[C@@H](CC=C2CCOC2=O)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356717296 NTDYMFJJFRUEDG-VIPLHTEESA-N 318.457 4.019 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1OC(C)C 587903630 VWYIUAJKNGBVOZ-UHFFFAOYSA-N 315.800 4.239 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2[nH]cnc2c1 587907732 STPZRYODNSCFEB-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C=O)c1F 587916818 VRMRQESCVAISLZ-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF Cc1cc(Br)c2[nH]c(C#Cc3ccccc3)nc2c1 587953637 OGXPCJJYUCMRFZ-UHFFFAOYSA-N 311.182 4.034 30 1 DIEF COc1ccc(/C=C/C(=O)c2cc(C)nc3ccccc23)cc1O 1857606405 GUADCYWAIGCDDR-VQHVLOKHSA-N 319.360 4.154 30 1 DIEF CCCCCCC[C@H](C)CCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356529488 IIUKADSRGRMDQJ-LSDHHAIUSA-N 323.477 4.395 30 1 DIEF C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H]2[C@]3(C(=O)Nc4ccccc43)[C@@]21C#N 2356715031 OIBWFYOBXWQXKY-AZJNEWIHSA-N 318.420 4.195 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]23C)C1 85551065 NFUDIHFRVVFXHZ-GNVSMLMZSA-N 304.474 4.085 30 1 DIEF O=C1C[C@H](c2ccc(F)cc2)CC2=Nc3ccccc3NC=C12 101640344 XKPGGPBCPCMWLS-CYBMUJFWSA-N 306.340 4.354 30 1 DIEF C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 238747865 NOFWEQLJCJWTBS-GCLMUHHRSA-N 306.490 4.473 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 238769333 PLKOJNUQWAKPNC-ANOHPKFUSA-N 318.457 4.177 30 1 DIEF C=C1[C@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C(C)=C\C 257511576 PGPPNCWYWQGYAU-WOUBSSHASA-N 316.441 4.248 30 1 DIEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)cc1C 587900811 QOXPBTNVEDSDGC-UHFFFAOYSA-N 315.756 4.273 30 1 DIEF C=C[C@]1(CO)CC[C@]2(C)[C@H](CC[C@]3(O)[C@@H]2CCCC3(C)C)C1 2356417859 OGEUNCYACUTGMA-ZJXIFLPPSA-N 306.490 4.309 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1C[C@]1(C)O[C@@H]1CCC(C)=CCC[C@]2(C)O 2356836035 KWKFMUOQTUUORT-GTYQWKCWSA-N 320.473 4.155 30 1 DIEF COc1ccc2c(N/N=C/C=C/c3ccccc3)ccnc2c1 45168791 IBINAAGFTOSQHQ-OSHDIQQQSA-N 303.365 4.355 30 1 DIEF CCCCCCCCCCn1cc(/C=[N+](\[O-])C(C)(C)C)nn1 169339659 OHMKXYFRRFRAFR-QNGOZBTKSA-N 308.470 4.147 30 1 DIEF CCC[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2O 253640939 MQEOPQGJVXPPLY-YRPNKDGESA-N 300.442 4.334 30 1 DIEF COc1cc2c3c(c1)O[C@](C)(c1ccc(N=[N+]=[N-])cc1)[C@@H](C2)C3=O 587431516 FZTLFALAYZICSJ-KBXCAEBGSA-N 321.336 4.300 30 1 DIEF Cc1cccc2nc(N/N=C\c3ccc(F)cc3F)sc12 1857773917 GUZXBHKSCSVRDY-LSCVHKIXSA-N 303.337 4.329 30 1 DIEF C=C(C)C(=O)O[C@H]1CC=C2Cc3occ(C)c3C[C@]2(C)[C@H]1C 238785129 QQVRIMHAWJJLMU-IYJAJMOOSA-N 300.398 4.147 30 1 DIEF Cc1ccc2[nH]c(C)cc(=NN=C/C=C/c3ccccc3)c2c1 299809223 JJJUFNIFXKHFBQ-LHQULTAUSA-N 301.393 4.385 30 1 DIEF C=CCO[C@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587105982 CXNNITWMPDSUMM-KRWDZBQOSA-N 313.356 4.246 30 1 DIEF Cc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1C#N 587187229 FNUWLVRGCMGSEF-UHFFFAOYSA-N 312.170 4.173 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1C(=O)O 587899933 HLQVYTKIOQHURZ-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF O=C1c2ccccc2C(=NOCc2ccccc2)c2ccccc21 58592689 WIBXGWOLZMNFRL-UHFFFAOYSA-N 313.356 4.200 30 1 DIEF COc1ccccc1C(=O)/C=C/c1ncccc1C(F)(F)F 473102965 MKLBNEGMGKQFIB-CMDGGOBGSA-N 307.271 4.005 30 1 DIEF C#Cc1cccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1 586880580 OKAQOCYLSYRVCG-UHFFFAOYSA-N 324.387 4.043 30 1 DIEF COc1cc(C)c(C#Cc2cc(Cl)ccc2OC)c(C)c1 587900104 HEPAVTTWWPNFDU-UHFFFAOYSA-N 300.785 4.374 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCN2)cc1 587906919 ZFPDXGFVEFSGCC-SFHVURJKSA-N 311.812 4.173 30 1 DIEF Cc1ccc2occ(/C=N/c3cc(Cl)ccc3O)c(=O)c2c1 1772647256 TXNWWCSOTNZVIC-UFWORHAWSA-N 313.740 4.211 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)(C)O)CC[C@H](C)CC(=O)C1 2356682314 IRGVGKNVASOSJW-CVAIRZPRSA-N 320.473 4.347 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2C[C@@]2(C(C)C)C[C@@](C)(O2)[C@H](O)CCC1 2356766890 GVXQQBKURCZRLU-CXQPBAHBSA-N 322.489 4.379 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OCC(CO)=C2CC1 2356804494 ZDGQBZSGFQFNLK-AQNXPRMDSA-N 318.457 4.078 30 1 DIEF O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(O)cc1O 27518683 TUDCVKCMXKGYHZ-QHHAFSJGSA-N 309.148 4.301 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1 32296641 UIVFXGICZLHPQO-LZHQGQFHSA-N 306.490 4.307 30 1 DIEF biogenic,in-vitro C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 40564493 PLKOJNUQWAKPNC-WKSOIMLMSA-N 318.457 4.177 30 1 DIEF CCC(=O)/C=C\C=C/C=C\C(=O)CCCCCCCC(=O)O 169521718 PQPRTPXWQQQKJC-ZIWYEZRVSA-N 306.402 4.019 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(O)c(C)nc2ccccc12 587911406 RUZSHKUTYZBMKR-UHFFFAOYSA-N 323.779 4.311 30 1 DIEF C=C1CO[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@]12O 2356419255 LLQFTUZILJEPRG-MTQWCTHYSA-N 318.457 4.077 30 1 DIEF CC(N[C@@H]1CCC[C@@H]1Cc1ccco1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356740528 OUDJFFXQVMRUTG-ZIGSKRJUSA-N 313.441 4.099 30 1 DIEF CC1(C)CCN(C(=O)Nc2ccccc2)c2cc(C#N)ccc21 18847 IFESIACSAWWKCN-UHFFFAOYSA-N 305.381 4.278 30 1 DIEF C#CC(CC)(CC)NCc1coc(-c2ccccc2Cl)n1 72103114 RAAPAEOTWRFHHT-UHFFFAOYSA-N 302.805 4.277 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3=O 238744166 BTMOBYPZHUSPDS-WVPQZDDBSA-N 316.441 4.385 30 1 DIEF Clc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2n1 586900915 GPIQKQMLAWGGSR-UHFFFAOYSA-N 319.751 4.271 30 1 DIEF CC[C@@H](Oc1ccccc1)C(=O)c1coc2cc(C#N)ccc12 587278430 GRMXJYLOMLVBSN-QGZVFWFLSA-N 305.333 4.345 30 1 DIEF CCCCCCCCC=CC[C@@H](OC(C)=O)[C@@H](C)NC(C)=O 2356553146 PRVBRHBWWSPESP-CRAIPNDOSA-N 311.466 4.140 30 1 DIEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@]31[C@]2(C)C1CCCC1 2356584375 CKUGWTBVRBCHDL-VGKABWROSA-N 316.441 4.219 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3=O 2356589860 VROGQZDZNIEKOW-UGCNJCKESA-N 316.441 4.219 30 1 DIEF CC=CC=CC#CC=CC=CCCCCC(=O)CCOC(C)=O 2356610672 TUKQCXFKPBANNM-UHFFFAOYSA-N 314.425 4.317 30 1 DIEF COc1cc(-c2ccc3cccc4c3c2C(=O)C(O)=C4)ccc1O 14504331 GMSAUUARBZSDEJ-UHFFFAOYSA-N 318.328 4.316 30 1 DIEF endogenous,in-man N#Cc1ccc(-c2cnc3ccc(NC4CCCCC4)nn23)cc1 40973830 DJWHAISGEPYECC-UHFFFAOYSA-N 317.396 4.013 30 1 DIEF N#Cc1ccc(C2=NO[C@@H]3CCCCC[C@@H]23)cc1C(F)(F)F 95573751 HIARVNWKXCAYTM-TZMCWYRMSA-N 308.303 4.260 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 118922591 KIUNBUZCKHWNHF-KZQROQTASA-N 318.482 4.345 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@@](C)(CC1)[C@@H]2C=O 169457210 QQJPKWMYESOJFA-UFVZSQKFSA-N 316.441 4.021 30 1 DIEF CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12 253634975 XCVPQQKZRNPVKM-VQIOFUNBSA-N 312.453 4.500 30 1 DIEF C=CCn1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511080 CXLFPNVDDWVLIY-LJQANCHMSA-N 307.393 4.259 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCCC2=O 587911538 VFPUEFXKAWTEKU-UHFFFAOYSA-N 310.780 4.267 30 1 DIEF O=C(NO)c1cccc(OCc2ccc(-c3ccccc3)cc2)c1 1857569486 MSKMOQQVRNNQBI-UHFFFAOYSA-N 319.360 4.052 30 1 DIEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@@H]3[C@H](C(C)C)CC[C@@]3(C)C[C@@]12O 2356446288 DJXIIUFLBYBOFZ-KNLVXHHQSA-N 304.474 4.371 30 1 DIEF CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 8234256 MJNNONLDVCCGCA-ZQHAHMAHSA-N 312.409 4.066 30 1 DIEF biogenic,in-vitro CN(CC#CCCC1SCCCS1)Cc1ccccc1 13821693 HFCUREWURDHJFQ-UHFFFAOYSA-N 305.512 4.098 30 1 DIEF C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC[C@@]2(C)O[C@@H]2C(=O)C1 14921976 NKFLLONQDGMPPI-UQRRTPESSA-N 320.473 4.203 30 1 DIEF C=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@]2(O)[C@@]1(C)CCC(=O)O 43018763 WXVLVZIOXFNYTO-YSIASYRMSA-N 318.457 4.487 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)CC(=O)C(C)=C[C@H](O)[C@@H]3[C@@H]12 140201887 RUNPGTSPOKHSDD-VQSWZGCSSA-N 302.458 4.291 30 1 DIEF Cc1oc(-c2ccsc2)nc1Cc1nc2cccc(C#N)c2[nH]1 587026771 HUBRJGVFXFMLAZ-UHFFFAOYSA-N 320.377 4.050 30 1 DIEF C=CCN([C@@H]1CCc2ccccc2C1)[C@@H]1CC(=O)c2ccccc21 45303301 WSLAEHPEARLNKL-WIYYLYMNSA-N 317.432 4.360 30 1 DIEF CCO/C(O)=C(C(C)=O)/C(=N/c1ccccc1)Nc1ccccc1 101769892 IBEZTALSVDQKCO-HTXNQAPBSA-N 324.380 4.224 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@H](C(=O)O)[C@@H]3CC[C@@]2(C)O1 197446835 ODDURRZVPUZRPP-NUTUMTGBSA-N 306.446 4.417 30 1 DIEF C=CCc1cccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587016832 OJJKVYLYWAGOII-CQSZACIVSA-N 311.410 4.266 30 1 DIEF C=CCc1cccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c12 587167595 WMPCDNCRNXENFK-QXMHVHEDSA-N 321.355 4.082 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c2cccnc12 587917207 BZBZULRGMVXTAM-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)C2=CC[C@H]1C3 2356336537 OPSDBQPQYGWZJL-SBCNTATESA-N 300.442 4.047 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)CCC=C(C)CC[C@@H]12 2356392353 ZMVCRUREHOFWFQ-RBUKOAKNSA-N 316.441 4.250 30 1 DIEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=CCO)CO 2356782249 DGCQAKFENCGCNJ-VBSBHUPXSA-N 304.474 4.252 30 1 DIEF CC(C)C1=C[C@@H]2O[C@]2(C)CCC=C(CO)CC[C@H]2O[C@@]2(C)CC1 2356790338 FLOUJRCKFNTLIF-WCIQWLHISA-N 320.473 4.157 30 1 DIEF Fc1cc(F)cc(O/N=C/c2ccccc2C(F)(F)F)c1 13611131 UMHMUFMKAJPRPU-DNTJNYDQSA-N 301.214 4.397 30 1 DIEF C=CC[C@H](N[C@H](CO)c1ccccc1)c1ccc2ccccc2n1 28646715 LOTCPSFNWDPBBI-PZJWPPBQSA-N 318.420 4.175 30 1 DIEF C/C=C\C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 40402023 XTMFUZSTMCEJRD-ITFOMVIJSA-N 314.381 4.307 30 1 DIEF CCCCCCCCCC(=O)CC(=O)NCCc1ccccc1 72107696 OZTORYKNULRIFE-UHFFFAOYSA-N 317.473 4.445 30 1 DIEF O=N[C@@H](CCCCCCC(=O)NO)c1ccc2ccccc2c1 169717393 QTRYUAXVZMVGOX-KRWDZBQOSA-N 314.385 4.493 30 1 DIEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1C=CC(C)=O 2356478672 MSYAVAXHELTBKO-RNIPGJKVSA-N 304.430 4.084 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C(C)=CC)[C@H]2C 2356590262 ISTBXSFGFOYLTM-CQEAQJRCSA-N 316.441 4.392 30 1 DIEF CC(C)c1nc2c(OCc3ccccc3)cccn2c1CC#N 28004938 APACRSXJPQQZKW-UHFFFAOYSA-N 305.381 4.103 30 1 DIEF CC(=O)Oc1ccc(CCC(=O)/C=C/C=C/c2ccccc2)cc1 40860887 DHNRQUXMDJNVDL-NXZHAISVSA-N 320.388 4.383 30 1 DIEF CCOc1ccc(/C(C)=N/CC2(CC(=O)O)CCCCC2)cc1 103217875 YCQRRRHLJZYNCA-HMMYKYKNSA-N 317.429 4.320 30 1 DIEF C=C1CC[C@@H]2[C@H](C[C@@]2(C)C[C@@H](O)C=C(C)C)C(=C)CC[C@@H]1O 140260179 BQMIRYIEZBTKMJ-MFKWGIFDSA-N 304.474 4.393 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(C)=O)c1 587914996 HGXZCZKHBRAOMB-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF CC(C)(C#N)[C@@H]1CCC[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963115850 WBNPPZIWGASFQJ-RIFZZMRRSA-N 312.432 4.391 30 1 DIEF C=C[C@]1(C)CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1 2356335734 CBERMJGZJKAJQG-ZWYXNYKGSA-N 304.474 4.371 30 1 DIEF O=C1C=C(Oc2ccc(Cl)cc2Cl)C(=O)c2ccccc21 29041078 RHZKLXGELFNYLI-UHFFFAOYSA-N 319.143 4.335 30 1 DIEF N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1 96915577 NXOGQANFLLZFMT-UHFFFAOYSA-N 303.243 4.023 30 1 DIEF N#Cc1ccc2c(C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)coc2c1 587279458 VCFQHSAGWOUUIY-YWEYNIOJSA-N 318.288 4.109 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](C)(CC(C)(C)S)CC2=O 587494935 ZFKZOILWNMHAKI-QGZVFWFLSA-N 308.443 4.167 30 1 DIEF N#Cc1ccc(-c2csc(/C=C(\N)c3ccccc3)n2)cc1 587921577 HTCSVPNVYIFJSA-YBEGLDIGSA-N 303.390 4.139 30 1 DIEF N#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c1 1857766948 CHTNOCITXNZMGD-UHFFFAOYSA-N 301.708 4.423 30 1 DIEF C[C@]12CC[C@@H]3[C@@]4(C)CCC(=O)C=C4CC[C@@]3(C)[C@H]1CC[C@H]2O 2356417105 QKYDQSUAFNWVTI-MUJBESKKSA-N 302.458 4.269 30 1 DIEF CC[C@@H](C)C#COc1c(C(C)C)c(=O)[nH]c2ccc(F)cc12 3648729 BGECEVIRYCFEHC-GFCCVEGCSA-N 301.361 4.176 30 1 DIEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@@H](OC(=O)CC(C)(C)O)CC(=C)[C@@H]2C1 15207073 SXCVPGXYCJAUPB-YLAKUSLOSA-N 320.473 4.408 30 1 DIEF biogenic,in-vitro COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)cc1C 28871385 SHEMUGKXYZKUCK-BQYQJAHWSA-N 302.757 4.259 30 1 DIEF C[C@H]1CN(C2=CCCC2=O)c2cc(C(F)(F)F)ccc2S1 96906082 DMPDMIJNDOVNED-VIFPVBQESA-N 313.344 4.253 30 1 DIEF C=C1C[C@]23CC[C@H]4[C@]5(C)CCC[C@]4(C(=O)OC5)[C@H]2CC[C@H]1C3 238760785 OGJDFLLUJOPQME-BRMIGGSTSA-N 300.442 4.492 30 1 DIEF Brc1ccc2[nH]cc(C=NN3CCCCCC3)c2c1 254044219 CDCSNOYDGKIASW-UHFFFAOYSA-N 320.234 4.140 30 1 DIEF CCc1nc(Cl)sc1C#Cc1cc(Cl)ccc1OC 587921189 WWLOFOZKMSBCIY-UHFFFAOYSA-N 312.221 4.421 30 1 DIEF C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@@H](C)CC[C@H](C(C)(C)O)[C@@H]3[C@@H]12 1911585412 KXVDVHFQLPWIBV-VVTVZWJBSA-N 306.490 4.163 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)C)COC(=O)[C@H]12 2356752865 ZJQYRRZFSHKBMH-AJYBTWMASA-N 316.441 4.202 30 1 DIEF C=C[C@](C)(O)CCC=C(C)CC[C@@H](O)C(=C)CCC=C(C)CO 2356817433 DKWNFKQYMSZAIK-UXHICEINSA-N 322.489 4.066 30 1 DIEF C=C[C@@]1(C)CC[C@]2(C)c3cc(O)cc(C(=O)O)c3CC[C@H]2C1 14615453 HINQPZSXRLXOFR-NXXSPTCGSA-N 300.398 4.287 30 1 DIEF O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCC3)n2)c1 28951697 CQPTUWPFQMZPJP-UHFFFAOYSA-N 302.359 4.060 30 1 DIEF CCCCCCC#CCOCc1cccc(CCC(=O)O)c1 43397017 UWVJJGFPOOBXJW-UHFFFAOYSA-N 302.414 4.194 30 1 DIEF COc1ccc2c(NN=C/C=C\c3ccccc3)ccnc2c1 299807455 IBINAAGFTOSQHQ-LDRDAHAJSA-N 303.365 4.355 30 1 DIEF N#Cc1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1 586896003 FZBMMNZNSBXWKM-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF CCc1cc(OCc2nc3ccc(C#N)cc3[nH]2)ccc1Cl 587052959 VPGJYSSTMJOGGC-UHFFFAOYSA-N 311.772 4.229 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2nc1C#N 587903781 YWBBIGVAEJVERX-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF N#Cc1c(=O)c2sc3ccccc3c2n2c1[nH]c1ccccc12 1772621730 RPONSGNEOLHXJQ-UHFFFAOYSA-N 315.357 4.020 30 1 DIEF C=C1CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@@]3(C)CC1=CC(=O)C=C[C@]12O 2356800787 QGSVHKRYOTXHNO-CZWVYTADSA-N 312.453 4.211 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 2558141 IERFAZQCIAZODG-MDMHHNQBSA-N 306.490 4.475 30 1 DIEF CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)O)cc1 36178149 UDEAYIGFOWYIGY-GOSISDBHSA-N 305.462 4.324 30 1 DIEF in-vivo C=C1CO[C@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@]12O 102827290 LLQFTUZILJEPRG-BXUFLPKQSA-N 318.457 4.077 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1 138562237 YTULBIIRXFWHFX-YAJHFMINSA-N 302.458 4.293 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O 238787377 HITKWSRNQQUDFB-YPKCHMIUSA-N 302.458 4.125 30 1 DIEF C[C@@H](CSc1ccc(F)cc1)c1nc2cccc(C#N)c2[nH]1 587171633 QUSQCXCIDDHLLY-NSHDSACASA-N 311.385 4.469 30 1 DIEF Cc1ccc(-c2nc3cccc(Br)c3[nH]2)cc1C#N 587189050 XVXXFGVEIYVQMX-UHFFFAOYSA-N 312.170 4.173 30 1 DIEF C=CCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813562 PCCFOXBJGVJNMP-BMIGLBTASA-N 312.226 4.304 30 1 DIEF N#Cc1nc(Cl)cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587965736 WCLVPWUDLMROHC-UHFFFAOYSA-N 324.815 4.322 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@H]1C3 2356336535 OPSDBQPQYGWZJL-MZCHELMPSA-N 300.442 4.047 30 1 DIEF C=C1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@]12C 2356412537 SPVICFWCEKFWAW-HGKSCXNLSA-N 302.458 4.293 30 1 DIEF Oc1ccccc1/C=N/[C@H](c1ccccc1)[C@H](O)c1ccccc1 18085899 BCYPKVNJMLMPFO-HEHNLYSKSA-N 317.388 4.286 30 1 DIEF O=C(Cc1ccccc1)N(O)c1ccc2c(c1)Cc1ccccc1-2 27895241 ZIQDAQMUXRGFLM-UHFFFAOYSA-N 315.372 4.223 30 1 DIEF COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc23)cc1 73223449 SWAFUBVKLOPFCL-XYOKQWHBSA-N 304.345 4.450 30 1 DIEF N#C[C@H](c1cccc(Cl)n1)c1ccccc1OC(F)(F)F 95873018 NGSCDHFZOLWJNA-JTQLQIEISA-N 312.678 4.289 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CCOC1=O 238748698 NCIHPFYADFDKGZ-IQCLKLAJSA-N 316.441 4.228 30 1 DIEF CNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902506 XMUBVORZSCGGAH-UHFFFAOYSA-N 320.219 4.121 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)ccc1F 587916896 XUDSMOIJHKSYIU-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF C=C[C@]1(C)C=C2C[C@H](O)[C@@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1 2356472529 AAKIQAHIRCHPFB-QHOFPYNOSA-N 302.458 4.291 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CC[C@@H](O)[C@@]23C)C1 2356479038 AWROTXOXYCTXGN-UXESJPJBSA-N 306.490 4.307 30 1 DIEF C[C@@H]1CC[C@H]2C[C@@H]3[C@]4(C)CC(=O)C4=C(CO)CC[C@@]13C2(C)C 2356484461 VPECGYVLLWTQSD-UZSUQENASA-N 302.458 4.127 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]12C 17003415 ANTWOQSCTZFYJO-QBYKVAOYSA-N 306.490 4.473 30 1 DIEF F[C@@H]([C@@H](F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 44430315 CFFHSACFFDWUFU-NHYDCYSISA-N 302.058 4.058 30 1 DIEF Cc1c/c(=N/N=C/c2ccccc2Cl)c2cc(F)ccc2[n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c1ccc(Cl)cc1C#Cc1c(Cl)cccc1[N+](=O)[O-] 587901796 TUFBHMGWSKGXKV-UHFFFAOYSA-N 322.147 4.310 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(CC#N)c[nH]c2c1 587907861 VYETWAWSEVZSIZ-UHFFFAOYSA-N 320.779 4.296 30 1 DIEF C=CCc1cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)ccc1O 963093958 BMJNDMOTBSFTOV-DYESRHJHSA-N 323.411 4.370 30 1 DIEF CC1CCC2(CC1)S/C(=N/CCc1cccnc1)NC2(C)C 1772574490 QALATJXYNDMYFQ-UHFFFAOYSA-N 317.502 4.044 30 1 DIEF C#CCCCCOc1ccc(/C=C/C(=O)c2ccccc2O)cc1 1857655875 SAURPBNYCBOISG-NTCAYCPXSA-N 320.388 4.471 30 1 DIEF C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@]3(C)O)[C@@H]21 2356315915 XPQMZKUPBXMJTQ-IPADFKRPSA-N 314.469 4.291 30 1 DIEF C=C1C[C@@H](CCCCCCc2cccc(OC)c2OC)OC1=O 27716921 CIYHGBQITQZRAT-MRXNPFEDSA-N 318.413 4.069 30 1 DIEF COc1cc(OC)cc(C(=O)/C=C/c2cnc3ccccc3c2)c1 40576236 RUWFEYQXWRELFA-BQYQJAHWSA-N 319.360 4.148 30 1 DIEF CC(C)C1=CC[C@H]2C(=C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C 45336374 ZEFZXYIOMPBINF-JQERWDHBSA-N 316.441 4.385 30 1 DIEF C=C[C@@](C)(O)CC/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O 238760889 RCJNRKCNSIKNEE-PYPXVGBCSA-N 322.489 4.353 30 1 DIEF C=NC(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)cc1)N=C 238778826 DSUFFPKJNFNJNM-AXPXABNXSA-N 320.392 4.487 30 1 DIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 2356409194 BJIYGXNZLPKDHO-NLPMXTIOSA-N 318.457 4.343 30 1 DIEF COc1cccc(OC)c1C(=O)/C=C/c1cccc(Cl)c1 29053501 ZGSOCUCYTJWORN-MDZDMXLPSA-N 302.757 4.253 30 1 DIEF C/C(=N/Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 38200230 PUUSUCIKMFPDJV-YVLHZVERSA-N 312.354 4.041 30 1 DIEF COc1ccc(/C=N/Nc2cc(C)nc3cc(OC)ccc23)cc1 43059890 PKNWNJMIYAFCKC-UDWIEESQSA-N 321.380 4.006 30 1 DIEF C=CC[C@@](N)(CO)CCc1ccc(OCCCCCCC)cc1 43871757 CEBFQOYXVRWMEX-FQEVSTJZSA-N 319.489 4.234 30 1 DIEF O=C(O)CC1(C/N=C/c2c(F)cccc2Cl)CCCCC1 103216493 NWZDBWYZTLYYGD-VXLYETTFSA-N 311.784 4.323 30 1 DIEF C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(C)=CC(=O)[C@@H]2[C@H]3C1(C)C 238742414 XAVBAMQBZQMIJG-YUNQNAEASA-N 316.441 4.082 30 1 DIEF C=C1C[C@@]2(CC[C@@H]3[C@]4(C)CCC[C@@]3(C)C(=O)O4)C[C@@H]1CCC2=O 238753384 SDHYQVFLSXLIHA-ZVMONYEMSA-N 316.441 4.204 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc(C)no1 587901521 HADORWPJSGZDRA-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(C)o2)c1 587904919 DKKGYLOHVADFBN-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2Cl)ccc1O 653794066 FEXQEYZUSBUGBK-OAMUUVBCSA-N 314.768 4.350 30 1 DIEF C=C(C)[C@H]1CC=C(C)CC[C@@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 2356510797 MAFNJZZUTPINDH-ILZDJORESA-N 318.457 4.472 30 1 DIEF C=CC(C)(C)c1cc2c(OC)c3ccoc3c(OC)c2oc1=O 13385345 KHRPPPVMZUBIOV-UHFFFAOYSA-N 314.337 4.020 30 1 DIEF endogenous,in-man CCC(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 14453057 AOLHAJUFFMMTNS-UZCIPKQKSA-N 302.370 4.141 30 1 DIEF biogenic CCc1cc2c(N/N=C\c3cccs3)nc(C)nc2s1 40979665 IKMKHESIGHTDEV-NVNXTCNLSA-N 302.428 4.070 30 1 DIEF CCC#CCOC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086434 RULZKHNYAZABHH-UHFFFAOYSA-N 305.333 4.065 30 1 DIEF CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 103220281 VZGSLVCHRXFONA-UHFFFAOYSA-N 308.418 4.100 30 1 DIEF C=CCc1cccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c12 586878480 FEIFSLICTGOTOW-VAWYXSNFSA-N 304.349 4.160 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H](C)CCC)CC2=O 587468078 HJSHWBCLSFAMDI-YJYMSZOUSA-N 315.413 4.399 30 1 DIEF COc1ccc(Cl)cc1C#CC1=C[C@@H](C2CCCCC2)ON1 587912508 QNOKFOCLUWEEJW-SFHVURJKSA-N 317.816 4.068 30 1 DIEF N#CCCCCCCN=c1c2c([nH]c3ccccc13)CCCC2 1772643810 IXXXENXGUZOIDA-UHFFFAOYSA-N 307.441 4.421 30 1 DIEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C1 2356359839 UAPDNZOJLOTHKM-SLHNCBLASA-N 306.490 4.451 30 1 DIEF C=CCCCCC=CC#C[C@H](O)CCCCCCC(=O)OC 2356527652 FSRPQTYQXGVZDZ-SFHVURJKSA-N 306.446 4.167 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC(C(C)=O)=CC[C@H]12 2356540743 JDQTWBYKDQDUAX-RTBURBONSA-N 314.425 4.456 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@H]1[C@@H]3O 2356634437 HITKWSRNQQUDFB-OIFWOIAISA-N 302.458 4.125 30 1 DIEF CCCCCCCC=CCC[C@H](O)[C@@H](N)Cc1ccc(O)cc1 2356798681 STSAUBXDRWXQBN-PMACEKPBSA-N 319.489 4.320 30 1 DIEF C[C@@H](Cc1ccccc1)/[N+]([O-])=C\c1ccc(C(F)(F)F)cc1 32601406 XEQJPCPQXDZKHB-XMOVILSBSA-N 307.315 4.266 30 3 DIEF C=C1[C@H](OC(=O)C=C(C)C)C[C@@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 14495828 MZPCWAQWDXGSCO-OFLBHVKHSA-N 316.441 4.248 30 1 DIEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@@H]2[C@@H]1O 14635434 VSNHOQLHHBHUOE-OAUQMPPISA-N 304.474 4.249 30 1 DIEF biogenic CCCCCCCCN1CCN2CCc3ccc(F)cc3[C@@H]2C1 49762194 PAJOAANINQQILW-FQEVSTJZSA-N 318.480 4.401 30 1 DIEF CC(C)OCC/C=N/c1c(Cl)c(O)c2ccccc2c1O 169691664 XPIFUYUAZLTQKC-QGMBQPNBSA-N 307.777 4.422 30 1 DIEF C=C1[C@H]2C[C@@H]3C[C@@H](O)C(C)=C(CC[C@@]2(C)CC[C@H]1O)C3(C)C 2356422753 VTDWDDILICLAEK-SVEODPQUSA-N 304.474 4.227 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2CCCC3=C(C(=O)OC3)[C@H]21 2356427152 QDXVVRSPPZAIPP-QSPRXWTASA-N 316.441 4.180 30 1 DIEF C=C(COC(=O)C(C)=CC)[C@@H]1CC(=O)[C@@H]2CCC[C@H](C)[C@]2(C)C1 2356468501 GELFJYJAMYPOTD-CLWJZODNSA-N 318.457 4.474 30 1 DIEF CCC1=C(C)C(=O)[C@]2(CCC=C(C)[C@H]2CC=C(C)C)C(=O)O1 14616196 ZAPRMARLSZLHMW-DNVCBOLYSA-N 302.414 4.495 30 1 DIEF biogenic CC1=C2CC(C)(C)CCC(=O)[C@@H](C)C[C@H]3C[C@H](C)C[C@]3(O2)C1=O 96928247 LNKNNGAWFJNVNV-WWVJOHPTSA-N 318.457 4.450 30 1 DIEF C=C[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)C[C@@H]1[C@@](C)(C=O)CCC[C@]12C 238731279 GQTKUBRWUJCKJO-PJACHSRJSA-N 318.457 4.101 30 1 DIEF C[C@@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507683 RTHVJEFUVSRNCS-NRFANRHFSA-N 317.388 4.318 30 1 DIEF Cc1ccccc1C(C)(C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587955981 XKGNKMWJGWYIAV-UHFFFAOYSA-N 310.788 4.117 30 1 DIEF Cc1ccc(C(=O)/C=C\c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 587964689 BCEWLJANWNBVIY-SREVYHEPSA-N 316.282 4.185 30 1 DIEF C=CC(=C)CC[C@@H]1[C@H](O)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C 2356656375 SXYBFSWBBVBTBN-VYDRJQSISA-N 306.446 4.177 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O)C(=O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 14486238 RSQQQISKAKDLSC-DRWSJJBTSA-N 302.458 4.125 30 1 DIEF CC(C)c1ccc2c(c1)C(=O)C1=C3[C@@]2(C)CCC[C@@]3(C)C(=O)O1 14618991 UKOKENMLXFNPEJ-VQTJNVASSA-N 310.393 4.265 30 1 DIEF biogenic C/C(COc1ccccc1)=N\Nc1nc(-c2cccnc2)cs1 95574630 DUHJQVNTSWFVKJ-DEDYPNTBSA-N 324.409 4.072 30 1 DIEF Cc1ccc2c3c(cc(CCCC=O)nc13)-c1ccccc1C2=O 587099647 QLNPSENOHCQSOG-UHFFFAOYSA-N 315.372 4.276 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c(C)c1 587902314 QPABCBDZMXVKMX-UHFFFAOYSA-N 313.784 4.015 30 1 DIEF C/C=C1/C(=O)C(O)=C2c3ccc4ccc(O)cc4c3CC[C@@]21C 1857587151 IORFQWMDPVQCAE-PXWJFQKQSA-N 306.361 4.296 30 1 DIEF C=C(CCC=C(C)CCC=C(C)CO)[C@H](O)CCC(C)=CCO 2356574188 QBSXZZOSIOENJV-HXUWFJFHSA-N 322.489 4.068 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC[C@H]3OC3(C)C)COC(=O)[C@H]12 2356752477 SLBDTTJOIFSXFG-KZNAEPCWSA-N 316.441 4.346 30 1 DIEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl 64526924 OXCGJRQZFSTEGV-GORDUTHDSA-N 312.108 4.391 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(C1CCCCC1)[C@H](N)C=O 85544989 QHKFXHYRWRVXOB-QUNVFRMTSA-N 315.501 4.338 30 1 DIEF biogenic,in-vitro C[C@@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCCC2=O 169369738 DVVYOMPMEOUSAP-BKGYHILQSA-N 316.441 4.363 30 1 DIEF C=CCCSC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 195062078 QKGNLXOBZKUVAA-WGDBNMMKSA-N 324.486 4.291 30 1 DIEF N#Cc1cccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587023674 ODXOLNIAIZVZMY-UHFFFAOYSA-N 308.391 4.287 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)cc1C#N 587898986 WCOVVFTZBAOSKO-UHFFFAOYSA-N 316.187 4.468 30 1 DIEF Cc1c([C@@](O)(C2CC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653869517 CYBHECFCNVAAOA-LBPRGKRZSA-N 323.236 4.045 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)CCC=C(C)CO 2356401075 SCWVTPAEQRFEIF-FFDFYAMSSA-N 304.474 4.085 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(CO)=CC[C@H]12 2356479295 KXVIJXIRUBWYDB-RTBURBONSA-N 316.441 4.250 30 1 DIEF CC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O 14619732 PYQGOKBLFCVMKS-YLJYHZDGSA-N 316.441 4.372 30 1 DIEF biogenic C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)c1ccoc1 26145455 ITEYUFDTMSEENI-ZYNAIFEFSA-N 318.457 4.473 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)C#N)cc1 587912469 JAUDJCUUXIISTB-UHFFFAOYSA-N 317.722 4.364 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@H]2[C@H](O)C1 1772590175 XSFKYBKBHXNLJA-YDIIJOILSA-N 304.474 4.083 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)CC=CC(C)(C)O 2356398407 ROBJKCPQBUMHME-UQZPWQSVSA-N 304.474 4.083 30 1 DIEF CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@H]34)[C@@]2(C)CCC1=O 2356532642 RSOKUNXLBOCFIH-RQTMNWHBSA-N 302.458 4.269 30 1 DIEF CCCCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 2356801755 RRUDWPGBCCVASI-CVEARBPZSA-N 311.466 4.229 30 1 DIEF CCOC(=O)[C@]1(CCCc2ccccc2)OC12CCCCC2 40639238 PNRJPUMBFQIFPN-IBGZPJMESA-N 302.414 4.044 30 1 DIEF COc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1C 586964381 BUCSKDZJCREVNR-UHFFFAOYSA-N 309.394 4.044 30 1 DIEF N#Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1F 587145361 XNWQSUMOESCHLC-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF CCCOc1ncc(C#Cc2cc(Cl)ccc2OC)cc1C 587909489 SPHSLCFHXZOORE-UHFFFAOYSA-N 315.800 4.241 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1F)CCC2=O 587916582 NVQGPSJWPWJYCU-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF C=C[C@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@@]2(C)C=CC[C@@]1(C)CO 2356480511 GSIFPNBGQDHODX-AABGKKOBSA-N 314.425 4.019 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C2)[C@@H]1O 2356562239 QPSIIKWZPZNTQE-HPFUYIEGSA-N 302.458 4.125 30 1 DIEF O=C1C=CC=C/C1=C1/CC(c2ccco2)=Nc2ccccc2N1 100463305 AVNFALFTBOKSOZ-DTQAZKPQSA-N 302.333 4.165 30 3 DIEF CCN(CCC#N)Cc1coc(-c2cccc3ccccc23)n1 72102489 VACURJMBQCPYNF-UHFFFAOYSA-N 305.381 4.230 30 1 DIEF CC(=O)OC/C(=C\c1ccc(Cl)cc1)C(=O)c1ccccc1 103275446 LFJWFMRBUSSRAC-LFIBNONCSA-N 314.768 4.169 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccno2)s1 587920472 FVZHCXMVVZMQDT-UHFFFAOYSA-N 315.781 4.465 30 1 DIEF CC1=CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@@]12C 2356390611 ANJQEDFWRSLVBR-AAUPXZFASA-N 302.458 4.125 30 1 DIEF CCc1cc(C=O)c([C@@]2(C)CCCC(C)(C)[C@@H]2C=O)cc1O 2356491640 NVNFXDJNNBHVGI-PKOBYXMFSA-N 302.414 4.050 30 1 DIEF CC1(C)CCc2c(ccc3c2OC(=Cc2ccc(O)cc2)C3=O)O1 2356608317 KUKJLCDZYVAPNW-UHFFFAOYSA-N 322.360 4.112 30 1 DIEF COc1ccc(-c2oc3ccccc3c2C#CC(C)(C)O)cc1 36388964 KDMPNCOWEMUKOM-UHFFFAOYSA-N 306.361 4.231 30 3 DIEF COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)c1 38193026 CTGCQIZEHQATGZ-CRAIPNDOSA-N 322.408 4.036 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 222018119 KCJVDDSMQGJVAF-PWSXLVATSA-N 318.457 4.011 30 1 DIEF N#Cc1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902072 UNRWJETZFQHZST-UHFFFAOYSA-N 309.328 4.094 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccon2)cc1 587906944 ZWBUDJAJAKGJTB-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF C=C(C)C=COc1cc2nc3occc3c(OC)c2cc1OC 2356411082 HNMGIDRNTOLBSI-UHFFFAOYSA-N 311.337 4.467 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)C(=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C 2356608186 HLOCMMHCYCJIHS-PHXBYCTMSA-N 302.458 4.457 30 1 DIEF N#Cc1c(N)nc2c(c1-c1sc(Cl)cc1Cl)CCCC2 20074807 CBKYLDSNKHQFLE-UHFFFAOYSA-N 324.236 4.450 30 1 DIEF CC#C[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1 71334900 PWKDPFKRLIKHTE-FXAWDEMLSA-N 320.388 4.335 30 1 DIEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N 100871139 FWTRUJOYDODEHD-BEVDRBHNSA-N 312.457 4.000 30 1 DIEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccccc2)ccc1O 101509103 KLIXPTUAOGHAPP-PYCHJDPZSA-N 322.360 4.138 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@H]3Cc4ccccc4S3)nc2c1 587043898 WVJSLUZHUCBCOK-CQSZACIVSA-N 311.797 4.477 30 1 DIEF CC[C@@H](C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587622338 LAWAXWOKNXBUFU-SSDOTTSWSA-N 317.190 4.192 30 1 DIEF Sc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1 1772573599 ARTNPHLNBFCVCJ-RQZCQDPDSA-N 315.785 4.429 30 1 DIEF CC1=CC(=O)C[C@H](C)C[C@@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@H]32 2356306971 LVOOBOPNPZHQFG-HKVPTBLXSA-N 316.441 4.370 30 1 DIEF C[C@@H]1CCC2=C(CCCC2(C)C)C2=C1C[C@@]1(O)C=CC(=O)C=C21 15218307 GJURQIFLIZOXFV-ASSNKEHSSA-N 310.437 4.420 30 1 DIEF biogenic CC(C)CC(=O)OCc1ccc(C#C/C=C\c2ccco2)s1 15221752 OPCASUWOGKPNAT-UTCJRWHESA-N 314.406 4.495 30 1 DIEF C=CC(=C)C[C@@H](O)[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 95912184 RYIPUFTVAFKGEU-HNAWSFBYSA-N 302.458 4.457 30 1 DIEF biogenic,in-vitro O=C(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1 96270007 WOUSJKQGCHWOAQ-IRXDYDNUSA-N 313.422 4.060 30 1 DIEF COc1ccccc1C(=O)/C=C/c1cnccc1C(F)(F)F 473102013 LFTCFRZBYDFDPE-VOTSOKGWSA-N 307.271 4.005 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(O)c(F)c1C 587915502 SQQQJJXFQLZJHN-UHFFFAOYSA-N 308.711 4.041 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2CCCC3=C(C(=O)OC3)[C@@H]21 2356427151 QDXVVRSPPZAIPP-IWCQGFGOSA-N 316.441 4.180 30 1 DIEF C=C(C)[C@@]12C=C[C@](C)(O)CCC=C(C)CC[C@H](O)[C@@](C)(CC1)O2 2356765638 GKKIRYOQYMPRIT-MTQWCTHYSA-N 320.473 4.059 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(CO)CCc1ccoc1 15162964 SFRQLQDPJHKXDQ-PPRPKMEESA-N 316.441 4.162 30 1 DIEF COc1cccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)c1 71928364 JDRJFOCKVHPPTH-SFHVURJKSA-N 323.392 4.237 30 1 DIEF O=C(C[n+]1c(Cl)cc(Cl)c2ccccc21)c1ccccc1 72137552 ODQJOSZJDFNGPA-UHFFFAOYSA-N 317.195 4.317 30 1 DIEF CCc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1 137238632 PAZNLKQXTFRUII-UHFFFAOYSA-N 304.418 4.476 30 1 DIEF O=C1C(O)=Cc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23 157075327 YBLMKRYXGPABSK-UHFFFAOYSA-N 304.301 4.013 30 1 DIEF CC(C)COc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 169353917 DSBRIFVFDPYXIJ-DHZHZOJOSA-N 312.365 4.029 30 1 DIEF C=CCc1cccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c12 587162122 HNNBMRDWACTZAB-UHFFFAOYSA-N 308.356 4.246 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cn(C(C)(C)C)nc1C 587909287 OABGCZJVZVPVAK-UHFFFAOYSA-N 302.805 4.008 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CC(C)=O 587916835 SFNRKIWLKJFRIO-UHFFFAOYSA-N 316.759 4.019 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2cccnc12 587917547 LHRIXTHTAFDYLW-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF CC1=CCC[C@](C)(O)C=C[C@H](C(C)C)CC[C@@]2(C)O[C@H]2C(=O)C1 2356495964 NKFLLONQDGMPPI-FRYIKTPZSA-N 320.473 4.203 30 1 DIEF CN(C)c1ccc(C=CC(=O)C=C2SCCCS2)cc1 2356826597 HYDFDGZRUQNFCB-UHFFFAOYSA-N 305.468 4.046 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CCC1=CCOC1=O 14486411 KKASOYAANVVLAB-JXXFODFXSA-N 316.441 4.228 30 1 DIEF biogenic COc1ccc2/c(=N\N=C\C=C/c3ccccc3)cc(C)[nH]c2c1 64585628 MPWVBYKIQPIQPR-PXAIGCRMSA-N 317.392 4.085 30 1 DIEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@]3(C)CC1 137754005 OGWUAOXLICPHRC-AHUVBXDFSA-N 318.457 4.116 30 1 DIEF C=C(C)CCN[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 195421004 LPYDSTRNMMVAGH-UHFFFAOYSA-N 323.556 4.102 30 1 DIEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]2C 196581154 ISTBXSFGFOYLTM-GIFVBJMHSA-N 316.441 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(S)c1F 587916140 CZBYVBXDEBMHGF-UHFFFAOYSA-N 310.752 4.315 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1C=O 587916941 ZEPHKTHRPAMUCB-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF CC(=O)Nc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1 587921676 QMCBHIAMLMYBJP-UHFFFAOYSA-N 319.389 4.307 30 1 DIEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@]32CO2)C1 38207782 XJFGTYYCVFPPMQ-RDCAMWFPSA-N 316.441 4.195 30 1 DIEF biogenic,in-vitro CC(=O)N[C@@H](C)c1ccc(C#Cc2ccc(OC(C)C)cc2)cc1 113410950 ITOCLISGZMIZFT-INIZCTEOSA-N 321.420 4.071 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)C/C=C\[C@@](C)(O)CC/C=C(\C)CC[C@@H]12 169306265 ZTULQXRZMLCWON-HTYSYJPZSA-N 316.441 4.248 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C=O)ccc2c1 587909464 XBYKCFVVIPGNGN-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncc(CCCCF)c1 587915162 LGKORQBFEQRQRQ-UHFFFAOYSA-N 317.791 4.436 30 1 DIEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1Cc1ccc(CC=O)cc1 963257091 GZQNIRNJNUXAAJ-HTAPYJJXSA-N 321.464 4.368 30 1 DIEF CC/C(=C/c1ccc(OCCN(C)C)cc1)c1ccc(C#N)cc1 1911577282 UYADOVPEKMQSDE-CYVLTUHYSA-N 320.436 4.449 30 1 DIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3=O 2356640443 BTMOBYPZHUSPDS-DSVUEQLOSA-N 316.441 4.385 30 1 DIEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(=CCO)CO 2356782248 DGCQAKFENCGCNJ-NBYUQASBSA-N 304.474 4.252 30 1 DIEF CC(=O)O/C=C(/Cl)C#Cc1ccc(-c2cccs2)s1 13304816 ARWZLKUXFKYLIS-PKNBQFBNSA-N 308.811 4.471 30 1 DIEF O=C(/C=C/c1ccc(F)cc1)CC(=O)/C=C/c1ccc(F)cc1 66073921 CDKRBWNLWSZLQB-YDWXAUTNSA-N 312.315 4.220 30 1 DIEF Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)s3)C2=O)s1 72170767 QJEOPPOVNQRHSW-FNCQTZNRSA-N 315.463 4.066 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 169293393 CLGDBTZPPRVUII-GCLMUHHRSA-N 306.490 4.473 30 1 DIEF Cc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1Cl 202402529 INPSKPSNIVBFMU-UHFFFAOYSA-N 310.740 4.162 30 1 DIEF N#Cc1cccc2nc(CCCCCCCCCCCO)[nH]c12 586894598 NWRQSWNUJNLQAA-UHFFFAOYSA-N 313.445 4.480 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@@H](C)CCC)CC2=O 587468077 HJSHWBCLSFAMDI-ORAYPTAESA-N 315.413 4.399 30 1 DIEF N#Cc1c(-c2ccc(Br)o2)[nH]c2cc(F)ccc12 587632276 ISKZBJXBAKKOJB-UHFFFAOYSA-N 305.106 4.201 30 1 DIEF C=CCC[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962698028 CNEKIYQXSUFCHQ-KBXCAEBGSA-N 305.462 4.371 30 1 DIEF N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 1772657097 AGXGSLCFPQNJHA-UHFFFAOYSA-N 323.359 4.307 30 1 DIEF C=CC(=C)CC[C@@H]1[C@H](O)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 2356656374 SXYBFSWBBVBTBN-SMYFESCOSA-N 306.446 4.177 30 1 DIEF C=C1C(=O)O[C@H]2[C@H]1CC=C(C)CCC=C(C)CCC=C(C)[C@H]2O 2356741733 NWGHZCXTUAEYJD-OTWHNJEPSA-N 316.441 4.248 30 1 DIEF C/C(=N/Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)o1 13139550 LUMYCUHRVRSNFU-STZFKDTASA-N 306.369 4.190 30 1 DIEF C=C[C@]1(C)C[C@@H]2CC[C@@]3(C)C(C)=CC(=O)C=C3[C@@]2(C)C[C@H]1O 35051083 BHDFZMZJKYJOTB-UYYRZJCPSA-N 300.442 4.211 30 1 DIEF CC1=C(C)C(=O)C([C@@H](c2ccccc2)c2cccnc2)=C(C)C1=O 43300429 SGIHYXJMITWKGI-IBGZPJMESA-N 317.388 4.018 30 1 DIEF CC1=CC[C@H]2[C@@H]3CC[C@H](C(C)C)[C@@]3(C(=O)O)CC[C@@]2(C)CC1=O 95913763 YKOPGLOIENSYPV-MWTROVGWSA-N 318.457 4.465 30 1 DIEF biogenic,in-vitro CCCCCCC[C@H](O)[C@@H](O)CCCCCCCCC(=O)O 102183478 YJVZPARIUKDPFS-IRXDYDNUSA-N 316.482 4.274 30 1 DIEF C/C(=N\CC1(CC(=O)O)CCCCC1)c1c[nH]c2ccccc12 103216564 WLIVJJIIYHAVSF-KGENOOAVSA-N 312.413 4.402 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC[C@@H](O)C(C)(C)[C@@]3(O)CC[C@@H]2C1 238748249 LGUBVSZEFFMTPK-FDGFBPQASA-N 306.490 4.307 30 1 DIEF Cc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)o1 587507026 QHVLVHOFBCNWKF-HXUWFJFHSA-N 321.376 4.241 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)NC2 587907031 CDMMQABDNBIWFR-UHFFFAOYSA-N 311.812 4.087 30 1 DIEF CCCCC[C@@H]1O[C@@H]1C=C[C@H](O)CCCCCCCC(=O)O 2356314579 WCCLYKMJXGYGEN-IXDOHACOSA-N 312.450 4.067 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC=C2[C@H](C(C)C)C(=O)C[C@@]2(C)CC1=O 2356473159 VRQFTDZLAVZHMF-VNTMZGSJSA-N 316.441 4.021 30 1 DIEF C=C1CCC[C@]2(C)[C@H](O)C=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@H]12 2356699739 HSBPGFOUOKDOMN-XLSIIYIISA-N 304.474 4.227 30 1 DIEF O=C(CCCC[C@@H](S)CCS)Nc1cccc(Cl)c1 49073272 SGYFMPHLOWXUSW-CYBMUJFWSA-N 317.907 4.457 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2CC1 59066144 QOWLIQGNZBOQNG-SUPRNMTFSA-N 302.458 4.291 30 1 DIEF in-vitro C=C[C@@]1(C)CC[C@H]2[C@]3(C1)O[C@@H]3C[C@H]1[C@@](C)(CO)CCC[C@]12C 238754321 GOKSQQGHNNTJNT-PHUPPTAPSA-N 304.474 4.325 30 1 DIEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@@]41C 238778441 SVKMTDSTFGJBCS-GCUDLBRFSA-N 302.458 4.366 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](C1)[C@@H]1C[C@H]3[C@@](C)(C(=O)O)CCC[C@@]32O1 238780526 ADCVPVSPVHTOOY-YAWCKDJDSA-N 318.457 4.417 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1)CC2=O 587471094 ZARYYOAEAUEBDW-FQEVSTJZSA-N 321.376 4.119 30 1 DIEF C=C[C@@]1(C)CC(=O)C2=C(C1)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C 685935663 GYBICMQBRGXSFO-UQOODKLHSA-N 302.458 4.435 30 1 DIEF biogenic,in-vitro C=C[C@]1(C)C=C2C[C@H](O)[C@@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@H]2CC1 2356472530 AAKIQAHIRCHPFB-UPSZCFJUSA-N 302.458 4.291 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)C1 2356479036 AWROTXOXYCTXGN-MXFTUIMMSA-N 306.490 4.307 30 1 DIEF CC(C=CC=CC1=CC(=O)C(C)(C)O1)=Cc1[nH]ccc1Cl 2356633117 YEQBLTQPAKGMLC-UHFFFAOYSA-N 303.789 4.446 30 1 DIEF C=C(C)[C@@H]1CC(=O)[C@@]23CC(=C)[C@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)C3 2356640446 BTMOBYPZHUSPDS-VQEGESQYSA-N 316.441 4.385 30 1 DIEF CC1(C)OC(=S)Nc2ccc(-c3cc(C#N)cc(C#N)c3)cc21 13488857 JFVUMXTYUNVCJF-UHFFFAOYSA-N 319.389 4.059 30 1 DIEF C=C1CCC[C@@]2(C)CC[C@@]3(O)O[C@@]12C[C@@]3(C)CCC(=O)C(C)C 34345453 ZJGRTYYOPSVQQN-ZGXWSNOMSA-N 320.473 4.386 30 1 DIEF CC(C)=CC(=O)C/C(C)=C/CC[C@](C)(O)/C=C/C/C(C)=C/CO 34345457 DKSTUBPHCLFFAR-YDEGEXOCSA-N 320.473 4.274 30 1 DIEF COC(=O)c1sc2ccccc2c1C#Cc1ccc(OC)cc1 43078010 GCHCQDAIJJAQDE-UHFFFAOYSA-N 322.385 4.096 30 1 DIEF COc1ccc(O)c(-c2csc(NN=C3CCCCC3)n2)c1 95592669 ZQJBUTCWBIUYEZ-UHFFFAOYSA-N 317.414 4.256 30 1 DIEF C#CC1(c2ccc(OC)c(OC3CCCC3)c2)CCC(=O)CC1 13778876 HUUANGGGQAYPDU-UHFFFAOYSA-N 312.409 4.031 30 1 DIEF CN1CCc2ccccc2[C@@H]1CCc1c[nH]c2ccc(C#N)cc12 45393569 PQVFTFGHDAAJKQ-NRFANRHFSA-N 315.420 4.201 30 1 DIEF CC1=CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@@]3(C)CC1=CC(=O)C=C[C@]12O 2356521956 SCXBKWDEFBCMSD-CZWVYTADSA-N 312.453 4.211 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2c1 586887403 UCAFCBQNGWRLED-KUHUBIRLSA-N 319.795 4.459 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2nccnc12 587911694 NDOPXILQDRNHHR-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF CC[C@@H]1C[C@@H]1[C@@H]1OC(=O)CCCC=CCC=C[C@@H]2[C@@H]1C[C@H]1O[C@@H]12 2356407430 YJRNYEWLGNTSHT-UIDCZCHTSA-N 316.441 4.034 30 1 DIEF C/C(=N\Nc1nc2ccccc2o1)c1nccc2ccccc12 35064761 ILMSGNRXBMOZBQ-CIAFOILYSA-N 302.337 4.212 30 1 DIEF CCCCCCCCCC(=O)Nc1ccc2[nH]c(N)nc2c1 49766319 QMEJWJRTAJIZDM-UHFFFAOYSA-N 302.422 4.224 30 1 DIEF C=C1[C@H]2CC(=O)/C(=C\C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)C 100777864 MZPCWAQWDXGSCO-RDUKLKCESA-N 316.441 4.248 30 1 DIEF endogenous,in-man CCCc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)cc1 169706136 NNBBIOQRZBXJOV-INIZCTEOSA-N 305.421 4.236 30 1 DIEF Cc1ccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1C#N 587189157 ZEBYTFCGOSITFI-UHFFFAOYSA-N 303.152 4.112 30 1 DIEF C=C1C(=O)[C@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H](O)CCC(C)(C)[C@H]2CC1 36430740 OJXHDPQUDQJCEW-YTKSKTJISA-N 300.442 4.045 30 1 DIEF biogenic,in-vitro CC1=C2CC[C@@]3(C)CC/C(C)=C\C(=O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23 40392663 LVOOBOPNPZHQFG-WAUGQQQZSA-N 316.441 4.370 30 1 DIEF CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1 43069427 TUHJQMZJOMZXJO-XVNBXDOJSA-N 322.360 4.178 30 1 DIEF biogenic,in-vitro C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 238739314 GLWGNRVCQHGZKE-JLPZLSSXSA-N 304.474 4.161 30 1 DIEF C#Cc1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 586878881 BCDCQRMKBKVEOF-UHFFFAOYSA-N 311.266 4.102 30 1 DIEF C=C(CN(C)C)c1nc2c3ccccc3c3ccccc3c2[nH]1 587190129 GOLYRXUCKQTYPH-UHFFFAOYSA-N 301.393 4.444 30 1 DIEF C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1O 653718831 SUNLKSVTOUCRJN-QBYKVAOYSA-N 304.474 4.227 30 1 DIEF CCCCCCC[C@H](O)CC(=O)CCc1ccc(F)c(OC)c1 1772632688 AELNLEBCHNSRPN-INIZCTEOSA-N 324.436 4.448 30 1 DIEF O=C(/C=C/c1ccc(Cl)s1)c1ccc(-n2ccnc2)cc1 1772652512 VEVCAHLABTXXQL-FNORWQNLSA-N 314.797 4.483 30 1 DIEF CCCCCCCC(C)=CC(=O)C=C1NC(=O)[C@H](CCCC)O1 2356659415 BQYVBCJENILKAK-KRWDZBQOSA-N 321.461 4.409 30 1 DIEF CCCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1 13813122 QBIUGDFBJKRENR-DYTRJAOYSA-N 315.417 4.180 30 1 DIEF O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccccc1 73387890 LNLHZUAYIKDIDB-YBFXNURJSA-N 310.740 4.079 30 1 DIEF N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1 96915595 YABDXTKSSATXMB-UHFFFAOYSA-N 313.282 4.430 30 1 DIEF COc1ccc(/C(=N/O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 100338138 NLXXWGSPQSMEKT-REFFOULNSA-N 301.773 4.331 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC=C3C(C)(C)CCC[C@@]32C)C1=O 238766147 WFPOOFAAUHJQSW-FQEVSTJZSA-N 314.425 4.449 30 1 DIEF N#Cc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1F 587145245 UXKRFSILUDESMF-UHFFFAOYSA-N 323.224 4.399 30 1 DIEF C=CC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600309 ANARYDANRRFNGR-YLJYHZDGSA-N 322.360 4.079 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(F)c1OC 587914576 CVVDRAWBQRWWNK-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF COc1cc(/C=C(\C)C(=O)c2ccc(Cl)cc2)ccc1O 1857629265 OTAHMQZJSKPTHC-PKNBQFBNSA-N 302.757 4.340 30 1 DIEF CCC=CC[C@@H]1C=C[C@H]2C=CC(=O)[C@H]2CC=CCCCC(=O)O1 2356435912 SNQQLXRUAVWDDM-KSZLIROESA-N 314.425 4.312 30 1 DIEF C[C@@H]1N=CN(Nc2cccc(Cl)c2)[C@@H]1c1cccc(C#N)c1 29328874 YATJJFUFKKILHN-SJCJKPOMSA-N 310.788 4.012 30 1 DIEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1 73169210 PSTFRJOJZBSYAC-GOSISDBHSA-N 308.377 4.156 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@H]1CCCC2=O 253697108 DVVYOMPMEOUSAP-FZIGSOAOSA-N 316.441 4.363 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(F)F)[C@H]1CCC2=O 261070995 ACUQDKXLALFOFQ-DPMWRWFOSA-N 322.395 4.333 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3cncc(C(F)(F)F)c3)nc2c1 587115608 RNRVNKMFJACWQS-UHFFFAOYSA-N 322.677 4.169 30 1 DIEF N#Cc1cccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12 587131724 SGFHUPGAYTWQRX-UHFFFAOYSA-N 309.319 4.316 30 1 DIEF C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC(=O)[C@@](C)(CO)[C@H]1CC3 1857590200 GCCMUSBQGKNMLC-BRMIGGSTSA-N 302.458 4.127 30 1 DIEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\COC(=O)C1 64560435 PNIXSRYDZHWMFH-KRLVGBMUSA-N 318.457 4.019 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCCC2=O 253697134 DVVYOMPMEOUSAP-QEUSRBKZSA-N 316.441 4.363 30 1 DIEF CCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1 299866211 VIMDRVSSCJAJKB-FNORWQNLSA-N 306.365 4.166 30 1 DIEF C=C[C@]1(C)CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1 2356335729 CBERMJGZJKAJQG-HFVFMBHGSA-N 304.474 4.371 30 1 DIEF COc1ccccc1/N=C/C=C(\O)c1ccc(OC)c(OC)c1 104701598 CIHZBBRCGKADCC-WWJULTAPSA-N 313.353 4.014 30 1 DIEF O=C1/C(=C/c2ccc(N3CCCC3)cc2)CCc2ccccc21 169353206 GGSXQHJWBQDVDD-OBGWFSINSA-N 303.405 4.499 30 1 DIEF CCC1=C[C@@](CC)(C[C@H](/C=C\C(C)=O)CC)O/C1=C/C(=O)OC 213873742 DCHODBHTJLPAJL-CRUARTIVSA-N 320.429 4.120 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C(=O)O)c(C)c1 587903563 JMKNJLCKIBIYPB-UHFFFAOYSA-N 314.768 4.063 30 1 DIEF COC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 1857572955 JYMVNNNTLDUEBG-BKGYHILQSA-N 316.441 4.062 30 1 DIEF CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2356581668 FMTFEIJHMMQUJI-KBAYOESNSA-N 316.441 4.392 30 1 DIEF C=C(C)[C@@H]1Cc2c(OC)cc(OC)cc2[C@H](O)[C@@H]1c1ccccc1 13383502 FOIFXGNTOSLLEH-DQLDELGASA-N 324.420 4.269 30 1 DIEF biogenic CCCCCCCCCCCC[C@@]1(O)C=CC2=[N+](C)CCCN21 73199180 UMOUEZYAKCUMHD-HXUWFJFHSA-N 321.529 4.302 30 1 DIEF C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 238739362 NOFWEQLJCJWTBS-YSDSKTICSA-N 306.490 4.473 30 1 DIEF COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2[C@@H](C)C#N)cc1 587639030 YSTOMADKEIDXCL-NSHDSACASA-N 320.348 4.169 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cc1C=O 587915127 JCFJJVCPSZJHPK-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF C=C(C)C(=O)Oc1ccc(N=Nc2ccc(C)cc2)ccc1=O 263591209 MRYNEXGYUVXVKV-UHFFFAOYSA-N 308.337 4.252 30 3 DIEF COc1ccc(/C=C/C(=O)c2ccccc2Br)cc1 6339878 KUUDSZSKWOKSAH-DHZHZOJOSA-N 317.182 4.354 30 1 DIEF CC[C@H](C1=C(O)O[C@@H]2CCCCC[C@@H]2C1=O)c1ccccc1 6412050 BLNBXVRUTLEPNM-HRCADAONSA-N 300.398 4.498 30 1 DIEF CCCC[C@@H](CC)C(=O)/N=C(N)/N=C(\O)[C@H](CC)CCCC 39026566 GSMGFNFOHXCTDN-ZIAGYGMSSA-N 311.470 4.217 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccn1 587913815 JHEXDXSBHKWHSY-UHFFFAOYSA-N 311.690 4.162 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2sc(O)nc2c1 587920703 KXVWHDHGMJRIOI-UHFFFAOYSA-N 315.781 4.064 30 1 DIEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@@H]1CC(=O)N1CCC(C)CC1 2356316697 IGZOWMGSMRLDLH-IPMKNSEASA-N 316.489 4.403 30 1 DIEF Cc1ccc2c(c1C(=O)C[C@H]1C[C@H]1C)C(=O)C(=O)C(C(C)C)=C2 2356430867 TUEMIKSAUYUUDK-TZMCWYRMSA-N 310.393 4.029 30 1 DIEF C=C[C@](C)(O)C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356433778 UJWQIBVPUKAAAE-XIHRTOKZSA-N 306.490 4.473 30 1 DIEF C=C1CC[C@@H](C(=C)C)C[C@H](OC(C)=O)C(=C)CC[C@@H]1OC(C)=O 15255495 VCCQYOUFYQWLLH-QYZOEREBSA-N 320.429 4.119 30 1 DIEF biogenic C=C1[C@@H](OC(=O)C=C(C)C)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 85887381 MZPCWAQWDXGSCO-SGPWDGQRSA-N 316.441 4.248 30 1 DIEF in-man CCCc1c(O)ccc2c1O[C@](CC#N)(C1CCCC1)CC2=O 587469218 LJEQTVYAUPRKSL-IBGZPJMESA-N 313.397 4.153 30 1 DIEF COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)c1 38193028 CTGCQIZEHQATGZ-QAPCUYQASA-N 322.408 4.036 30 1 DIEF Cc1ccccc1/N=C(\c1ccc(O)cc1)c1ccc(O)cc1O 169310733 VXKQHCLQGKBGDO-QZQOTICOSA-N 319.360 4.281 30 1 DIEF in-vitro CC1=CC(=O)C[C@@H](C)C[C@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@H]32 299806698 LVOOBOPNPZHQFG-NJOALTMESA-N 316.441 4.370 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1nccs1 299829198 QPJLEYWIHJQTSC-NSHDSACASA-N 303.408 4.152 30 1 DIEF C=CCC[C@@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602641 KNLQGYXLBBHBLR-FXAWDEMLSA-N 324.376 4.469 30 1 DIEF C=CCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813563 PCCFOXBJGVJNMP-BONVTDFDSA-N 312.226 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccno2)c1 587904905 CMZMUSSLURCLHN-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF CN(CC#Cc1ccccc1)Cc1ccc2c(c1)CCCCC2 653823859 TTYDOCFQQICZHZ-UHFFFAOYSA-N 303.449 4.439 30 1 DIEF CCC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1ccccn1 1772601775 XMCRTBJHEMSGSR-FGVFSURWSA-N 321.424 4.491 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)CCC(=O)[C@]23C)[C@H]1O 38440212 MYZLOJUQFZDOLJ-OVWALXMSSA-N 302.458 4.291 30 1 DIEF biogenic,in-vitro COc1ccc(C)cc1-c1ccc(C#Cc2csc(C)n2)cn1 137238711 JVORVTMXGFQEJL-UHFFFAOYSA-N 320.417 4.230 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1[N+](=O)[O-] 587900712 QAPLVBVJIGUXEW-UHFFFAOYSA-N 322.147 4.310 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@@H]2C[C@@]2(C(C)C)C[C@](C)(O2)[C@H](O)CCC1 238773183 GVXQQBKURCZRLU-KJDSRCOPSA-N 322.489 4.379 30 1 DIEF C=C1CO[C@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@]12O 254051041 LLQFTUZILJEPRG-VNTMZGSJSA-N 318.457 4.077 30 1 DIEF C#Cc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c(F)c1 587466980 OOZWNZXBTNVDRH-LJQANCHMSA-N 324.351 4.172 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)[C@@H](O)C2=O 2356670623 VXHXPUWLVSAWNZ-QHNWWOPYSA-N 302.458 4.435 30 1 DIEF C=C[C@]1(C)CC[C@H](C(=C)C)[C@@H]2[C@@]3(C(=O)Nc4ccccc43)[C@]21C#N 2356715032 OIBWFYOBXWQXKY-FHBRLQHDSA-N 318.420 4.195 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C 238769098 JGBAOJFZQJIUKE-GNVJSZRZSA-N 306.490 4.473 30 1 DIEF C(=NN=c1cc(-c2ccccc2)[nH]c2ccccc12)c1cccnc1 299807447 HHMHPCXWFAKWNQ-UHFFFAOYSA-N 324.387 4.165 30 1 DIEF C=C1C(=O)O[C@@H](CCc2ccccc2)[C@@H]1CCc1ccccc1 299829277 RJPJTORCLPJVCS-UXHICEINSA-N 306.405 4.350 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1OC(F)F 587914432 AFYQCENKLNWPIQ-UHFFFAOYSA-N 308.711 4.350 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2c(c1)CCC2=O 587917333 GGJOJVDLJRKLNS-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF CC(C)=CCC[C@H](C)[C@@H]1[C@@H]2C(=O)O[C@@H]1CC(C)=CCC[C@H]2C=O 2356494528 GRLNWAMTNFMKLI-QXCZDIPSSA-N 318.457 4.472 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)CC(C)=CCCC(C)=CC[C@H]12 2356523693 BIDNFRVXQJTBCI-GUDVDZBRSA-N 316.441 4.248 30 1 DIEF C=C[C@](C)(O)C[C@H](O)C=C(C)CCC=C(C)C[C@H](O)C=C(C)C 2356604530 YLZJACPBIZCWRA-AQNXPRMDSA-N 322.489 4.064 30 1 DIEF C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=Cc1ccoc1 2356686124 SYQKBFKTJJPSSR-QTVCLEQKSA-N 316.441 4.033 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@H]1CCC1=CC(=O)OC1 13329806 UKJXUENLROYSIQ-QKLQHJQFSA-N 316.441 4.228 30 1 DIEF biogenic COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)c(OC)c1 27519996 GTYAQPWFXVTMSN-JXMROGBWSA-N 319.360 4.148 30 1 DIEF C=CCCCCCCC#CCCCC[C@@H]1C[C@@H](CO)OC1=O 58568810 ZYXKPCKHKVNBQI-MSOLQXFVSA-N 306.446 4.001 30 1 DIEF CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 58614727 YBQJZPUCIDDTLT-YSDSKTICSA-N 300.442 4.478 30 1 DIEF COc1ccc(/C=C/C=C/C(=O)CCc2ccc(O)cc2)cc1 96908762 LIAJVWYMSGZMPR-ZUVMSYQZSA-N 308.377 4.172 30 1 DIEF COc1ccc(/C(O)=C/C=N/c2ccc(F)cc2)cc1OC 104701634 NMKJZERGMQGIHS-SUQUQSPJSA-N 301.317 4.144 30 1 DIEF CCCc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1 113410495 FECHTTSNOKDBOC-QGZVFWFLSA-N 319.448 4.106 30 1 DIEF N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2cc(F)ccc12 587633422 BJMDIXBIZRZVAB-UHFFFAOYSA-N 302.255 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cn2ccc(Cl)cc2n1 587913004 FDAWGBWMKAWKHN-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)cc1F 587915043 IHYKWMROCZVEPQ-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2CCC(C)=CC=C([C@](C)(O)CO)CC1 2356789134 CXUSDYSQRSAHMT-ZCNNSNEGSA-N 320.473 4.060 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C 13566869 IERFAZQCIAZODG-WAPOTWQKSA-N 306.490 4.475 30 1 DIEF CC(C)Cc1ccc([C@H](Cc2ccccc2)C(=O)N(C)O)cc1 28093377 OKEGAYNDRIUTLN-IBGZPJMESA-N 311.425 4.059 30 1 DIEF CC(C)C1=CC(=O)[C@@]2(C)CC[C@H](C)[C@@]3(C=C[C@@](C)(O)CC3)[C@@H]12 38341646 DHFSZFPDRAAZAV-YLLORCDKSA-N 302.458 4.291 30 1 DIEF COc1ccc2c(N/N=C\c3ccc(Cl)cc3)ccnc2c1 64622094 SIPJZKWGPIOPNH-JAIQZWGSSA-N 311.772 4.343 30 1 DIEF COc1ccc(C(=O)/C=C/c2ccco2)c2c1C=CC(C)(C)O2 84653907 NDRKEXXKLULNRU-SOFGYWHQSA-N 310.349 4.369 30 1 DIEF C=C[C@@]1(C)CC[C@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@]3(C)CCC[C@@]12OC3=O 95914873 HWECMADGHQKSLK-MSJWQLFYSA-N 316.441 4.060 30 1 DIEF biogenic,in-vitro O/N=C1C(=C\c2ccccc2)\CCC[C@@H]\1[C@@H](NO)c1ccccc1 102959462 ZRUMPUDVEPDHPW-NALWODONSA-N 322.408 4.420 30 1 DIEF C=C1CC[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169307068 VVCJPKYUROBSPS-GIVPXCGWSA-N 309.453 4.027 30 1 DIEF N#Cc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1 587107174 POOQPLZSYISXNQ-UHFFFAOYSA-N 301.271 4.044 30 1 DIEF C=CCc1cccc2[nH]c(C(=O)Nc3ccccc3CC)nc12 587240241 AYEUQSLVVPMHOR-UHFFFAOYSA-N 305.381 4.106 30 1 DIEF CCCn1c(C)cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c1C 587638145 LKWOFMAZWNRVIF-UHFFFAOYSA-N 321.380 4.233 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)F)c1O 587915259 NEUANEZSNUSQPC-UHFFFAOYSA-N 324.710 4.055 30 1 DIEF C=C1CO[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@@]12O 2356419258 LLQFTUZILJEPRG-ZGXWSNOMSA-N 318.457 4.077 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)C[C@H](O)C[C@@]21C 2356472331 SWIIQEZMLWUBRB-MFKWGIFDSA-N 304.474 4.251 30 1 DIEF CC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 2356699724 HHRQDCTVPDWUBI-OMWUSAIZSA-N 302.414 4.146 30 1 DIEF C=C1CCC[C@@]2(C)[C@H]1C[C@@]1(C)CC[C@@](O)(C(C)C)C1=C[C@H]2O 2356699736 HSBPGFOUOKDOMN-FAJAVTLNSA-N 304.474 4.227 30 1 DIEF COc1cccc(-c2ccccc2C2=CC(=O)CC(C)(C)C2=O)c1 61921063 QZWSCRLYKKYKHE-UHFFFAOYSA-N 320.388 4.314 30 3 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](Br)C[C@H](C)[C@]2(O)C1 14860979 XNOFZVKLWOSSOU-NJVJYBDUSA-N 301.268 4.293 30 1 DIEF biogenic CC1=C(C/C=C(\C)CC/C=C(\C)CO)C(=O)c2ccccc2C1=O 28704703 XEBFMYJUEVJEKQ-GGQZXFEVSA-N 324.420 4.437 30 1 DIEF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C2[C@@]1(O)C(C)=C(O)C3=O 33992962 OURQWEZMLZWCHN-ILUNZONOSA-N 316.441 4.097 30 1 DIEF C=CCCO[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587525944 UFTDVUDZIJPDQM-QUCCMNQESA-N 312.409 4.025 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2[nH]cc(C#N)c2cc1F 587917585 MFRUJNDSQRESSV-UHFFFAOYSA-N 324.742 4.240 30 1 DIEF COc1ccc(C(=O)/C=C/c2cc(F)c(O)c(Cl)c2)cc1 653875554 WOMYXBNEVFFRQK-FARCUNLSSA-N 306.720 4.089 30 1 DIEF Cc1cccc2nc(N/N=C/c3ccc(F)cc3F)sc12 1772583736 GUZXBHKSCSVRDY-QGMBQPNBSA-N 303.337 4.329 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)CC[C@@H]12 2356416932 KNZOPMLSEIFABA-HLNWXESRSA-N 316.441 4.489 30 1 DIEF CCCCCCCC[C@@H](C)CCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356638831 SGLNBHHBSFRGQX-HUUCEWRRSA-N 323.477 4.395 30 1 DIEF C=C(C)CCCC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356853238 NMSITZBOOKVOAI-UHFFFAOYSA-N 306.322 4.037 30 1 DIEF C=C1C[C@H](CCCCCCc2cccc(OC)c2OC)OC1=O 27716928 CIYHGBQITQZRAT-INIZCTEOSA-N 318.413 4.069 30 1 DIEF Cc1cc(N/N=C/c2cccc([N+](=O)[O-])c2)c2cc(F)ccc2n1 45202448 YZQMRGQMFNNTPL-VXLYETTFSA-N 324.315 4.037 30 1 DIEF Nc1cccc(/C=C2\CCCC/C(=C\c3cccc(N)c3)C2=O)c1 49088457 UWCLDCYRVMWHLU-JYFOCSDGSA-N 318.420 4.461 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@H]2CC1 95562439 YDVNGHMXZNRYKV-APNJTCTJSA-N 302.458 4.291 30 1 DIEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(C(F)(F)F)cc1 103180877 VTBWAKNQUFGUGZ-GXFFZTMASA-N 312.335 4.068 30 1 DIEF N#Cc1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c1 587085820 JNQHCSZNVWEHPI-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF N#Cc1c(/N=C/c2ccc3ncccc3c2)sc2c1CCC2 653782749 OLNIMDYFXQIHBG-SRZZPIQSSA-N 303.390 4.407 30 1 DIEF C=C(C)C1=CC=C(C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 2356500042 OORPPPLXNWRSOK-AZUAARDMSA-N 316.441 4.392 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2C(=O)C1 2356503799 TVYGAJGRAAEXLR-HNBVOPMISA-N 300.442 4.500 30 1 DIEF CC(C)C1=CC2=CC[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)C2=C(O)C1=O 13480875 GMNWTFXPXIHJCL-KPHUOKFYSA-N 316.441 4.097 30 1 DIEF CC#CCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820091 OQDSPRNKCJOHFI-RISCZKNCSA-N 324.237 4.357 30 1 DIEF CCc1cc2cc(C#Cc3cc(Cl)ccc3OC)cnc2[nH]1 587910294 UGQFVCUTPHYXED-UHFFFAOYSA-N 310.784 4.187 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](O[C@@H](C)CC)[C@H]12 2356385443 NSFZVJFVCBMEKU-OWLYRPNTSA-N 304.430 4.344 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@@H]2[C@H]1CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 5757342 VINLDSTZNWURGA-QRXRQMIZSA-N 302.458 4.149 30 1 DIEF CCOc1ccc(-c2cc(-c3ccsc3)nc(N)c2C#N)cc1 45283391 WZCMWVDGUSMHBO-UHFFFAOYSA-N 321.405 4.330 30 1 DIEF C=C(C)[C@@H]1CCC2=C[C@](O)(C(C)C)CC[C@@]23OC(=O)CC[C@@]13C 84668603 ZCZSUKMDYVTMIA-FRYIKTPZSA-N 318.457 4.162 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2ncccc2c1 587917132 AJIAAGHDLQXHAA-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF N#Cc1cccc(OC(=O)N2CCC(Cc3ccccc3)CC2)c1 1857546004 FCENERHFAKRTAS-UHFFFAOYSA-N 320.392 4.012 30 1 DIEF C=CCc1ccc(OC(=O)c2c[nH]c3ccccc23)c(OC)c1 1857630362 ZUPRICOQZUYHTP-UHFFFAOYSA-N 307.349 4.124 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC[C@H](O)[C@]23C)[C@@H]1O 2356371469 KGHNKVOPWMYQAL-AGKANYRUSA-N 306.490 4.163 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2[C@H](O)C1 2356490508 LFURJFUZFIKWSM-YRYYUTHUSA-N 304.474 4.085 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@]23O[C@]2(C(C)C)CC[C@H](C)[C@H]13 2356603366 AJAXEPRSYKWNTR-WUOIFLIFSA-N 318.457 4.424 30 1 DIEF C=C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(CO)[C@H]3CC[C@@]21C 2356615743 JDQKYJMDLPQIBX-QDBYVIKHSA-N 312.453 4.069 30 1 DIEF O=C1C=CC(Cl)=C/C1=C\Nc1ccc2c3c(cccc13)CC2 100437141 ZNIRCPPVVRXAFN-SDNWHVSQSA-N 307.780 4.496 30 3 DIEF CCCCCCCc1ccc(NC(=O)C(=S)NC2CC2)cc1 1550896 ZECFANDALQNUIV-UHFFFAOYSA-N 318.486 4.217 30 1 DIEF biogenic COc1ccc(Cl)cc1C#Cc1cccc(-c2cn[nH]c2)c1 587904256 GUTXHSQLUADTDJ-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF COc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCC4)c2c1 653915982 NZYPQSVRTRNICG-UFFVCSGVSA-N 321.405 4.349 30 1 DIEF CCN(CC)c1ccc(/C=C2/Cc3ccc(OC)cc3C2=O)cc1 1772595631 GZNSGXNSFDTVJZ-ATVHPVEESA-N 321.420 4.364 30 1 DIEF CC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 26739159 YBQJZPUCIDDTLT-TXTPUJOMSA-N 300.442 4.478 30 1 DIEF COC(=O)c1sc2ccccc2c1C#Cc1ccccc1F 43018920 QVOOSCYTMNEIAL-UHFFFAOYSA-N 310.349 4.227 30 1 DIEF O=C1C(=O)c2ccccc2C2=C1CC[C@@H](c1ccc(Cl)cc1)O2 72172277 LPAFRGZQLNDMEY-INIZCTEOSA-N 324.763 4.368 30 1 DIEF COc1ccc2c(c1)OC/C(=C\c1ccc(Cl)cc1)C2=O 103295227 HWEUQWRWZHYACL-XYOKQWHBSA-N 300.741 4.007 30 1 DIEF C#CCC1=CC=C(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)C(=O)C1 169322192 AQZMRQDDCICMOQ-QYFNTBEASA-N 322.791 4.327 30 1 DIEF C=CCc1ccc(Oc2cc(/C=C/COC)cc(O)c2O)cc1 205731225 CEMQKDFRANAKRT-GQCTYLIASA-N 312.365 4.278 30 1 DIEF CC1(C)N=C2C(c3ccccc3)=CC(=O)C(c3ccccc3)=C2O1 1857599274 QUVACELBKBUEBZ-UHFFFAOYSA-N 315.372 4.271 30 1 DIEF CCCCC(=O)C=CC=CC(=O)CCCCCCCC(=O)O 2356508521 HRYSXCQQEVMPFB-UHFFFAOYSA-N 308.418 4.243 30 1 DIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](CC(C)=CCC[C@]3(C)O)[C@@H]12 2356684118 JRIWYQNERQUJOM-YRYYUTHUSA-N 304.474 4.490 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1C[C@]1(C)O[C@H]1CCC(C)=CCC[C@@]2(C)O 2356836036 KWKFMUOQTUUORT-KYRVCDIISA-N 320.473 4.155 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cccc2cccnc12 587898718 PGANPNBWAKQLRV-UHFFFAOYSA-N 307.780 4.491 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)cc1C 587900919 SAZPCNUQFCNUAX-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncnc1C1CCCC1 587903805 ZQIMIQHDORJVFN-UHFFFAOYSA-N 312.800 4.196 30 1 DIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@@H](C)CC[C@]12O 2356684377 QIFASFDEIZHFKF-RABCQHRBSA-N 302.458 4.291 30 1 DIEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]13C[C@@](C)(CC[C@@H]12)[C@H]1O[C@H]13 2356733029 OQIQMSZDEJJUGB-XIDFINGMSA-N 304.474 4.157 30 1 DIEF C=C[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798071 OVGLBQCHAGURSD-OUEMAVFRSA-N 314.469 4.291 30 1 DIEF CN1[C@H]2CC[C@@H]1CC(Oc1ccc(C#N)cc1)(c1ccccc1)C2 28875959 MHDHVXPMXSVPAC-PMSBKCLSSA-N 318.420 4.089 30 1 DIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916643 QDWZNYNEQNPUIY-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)s1 587920323 DCSWJYKBALCBJD-UHFFFAOYSA-N 304.798 4.403 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12CO 2356530864 LPXBEBAANZZYRB-HQHFYQKISA-N 312.453 4.069 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)C1=CC(=O)OC1 2356537096 YIFIMTKQFWTJEA-WOCWXWTJSA-N 318.457 4.019 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C1CCOC1=O 2356621710 NMJUQUGTCLZQRB-MIALQEHNSA-N 318.457 4.019 30 1 DIEF C=C[C@]1(C)CC2=C([C@@H](O)C1)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2 95912090 SRCUGAJTUBSCHO-QPAVJXABSA-N 302.458 4.435 30 1 DIEF biogenic,in-vitro C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)C2 253703365 OXHIQOFZFIQRIE-DLUNMBJASA-N 303.446 4.140 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@@H]1C3 299852187 OPSDBQPQYGWZJL-UYUBTLJZSA-N 300.442 4.047 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CCC2 587907881 RENPZOIDTVTAAN-UHFFFAOYSA-N 310.780 4.267 30 1 DIEF COc1cc(F)cc(CC#Cc2cc(Cl)ccc2OC)c1 587916631 OKYBSVCEVJTSMI-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF C=C(CCC=C(C)[C@H](O)CC=C(C)C)[C@H](O)CCC(C)=CCO 2356523354 OWUDIDPKJUCMTM-WOJBJXKFSA-N 322.489 4.066 30 1 DIEF CCCCCCCCCCCCC[C@@H](O)C[C@H](O)C1(N)CC1 84728622 HHAZPFMBJXNAMQ-MSOLQXFVSA-N 313.526 4.291 30 1 DIEF CC(C)(C)c1ccc2nc(COc3ccc(C#N)cc3)[nH]c2c1 587191154 PSXLDCSWQILIFI-UHFFFAOYSA-N 305.381 4.311 30 1 DIEF C=CCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445421 JSSAWBGEZLCFBG-DNVCBOLYSA-N 300.398 4.338 30 1 DIEF CCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)O 587903892 UGFASZGXVADQIV-UHFFFAOYSA-N 314.768 4.009 30 1 DIEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC[C@H](C)C(=O)O)[C@@H]2C[C@H]1CC3 2356407083 OTSJYWFBWZYZTG-UIGPTYSNSA-N 316.441 4.385 30 1 DIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CC(=O)O)CO 2356498633 YWQXLXJRRXQFAE-HLIPFELVSA-N 318.457 4.345 30 1 DIEF C/C(=C\c1c[nH]c2ccc(C#N)cc12)C(=O)Nc1ccc(C)cc1 103271150 FKUXTENODGGVFJ-NTEUORMPSA-N 315.376 4.390 30 1 DIEF Cc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)o1 587507024 QHVLVHOFBCNWKF-FQEVSTJZSA-N 321.376 4.241 30 1 DIEF C=CCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604827 ZBSTZTWTWRXQTR-QFBILLFUSA-N 310.349 4.079 30 1 DIEF N#Cc1c(-c2ccc(-n3cccn3)cc2)[nH]c2cccc(F)c12 587635371 FYYDVONSJXVFTB-UHFFFAOYSA-N 302.312 4.031 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC1=CCOC1=O 2356584189 WFORKFWUKJWGDY-VPWXQRGCSA-N 314.425 4.004 30 1 DIEF Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCC3)c2c1 28869047 SGVQMGZESLVNSC-UHFFFAOYSA-N 308.410 4.301 30 1 DIEF S=C(N/N=C/c1cccs1)Nc1cccc2ccccc12 169652258 KWFPJBGQLGCSPP-GZTJUZNOSA-N 311.435 4.222 30 1 DIEF C=C1CCC[C@@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@H](O)[C@H]2O 238748189 KKUYFJMPBSOTQV-HMMBQGTNSA-N 304.474 4.227 30 1 DIEF C=C(C)C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C(=C)C)C[C@]2(C)[C@@H]1C 238760754 XGVFHLNMMMTRIB-ZSFPCNDZSA-N 302.414 4.002 30 1 DIEF CC(C)(C)c1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O 299825879 LHDGJVDOLQFTDS-WOJGMQOQSA-N 313.357 4.044 30 1 DIEF CC(C)Oc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587278351 FTMKGHILQYAACL-UHFFFAOYSA-N 305.333 4.323 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)ccc2ncoc12 587916399 JMZNSWKKKITLBX-UHFFFAOYSA-N 301.704 4.029 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)CCC=C(C)CC[C@H]12 2356392354 ZMVCRUREHOFWFQ-RTBURBONSA-N 316.441 4.250 30 1 DIEF C=C[C@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@@](C)(CO)CC=C[C@@]21C 2356480512 GSIFPNBGQDHODX-AQNXPRMDSA-N 314.425 4.019 30 1 DIEF C/C(=N\c1ccc(N(C)C)cc1)C1=C(O)c2ccccc2C1=O 4075138 YZSHDLABLJAZQT-UDWIEESQSA-N 306.365 4.011 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1=O 238753934 XSAIAQPPQRTIGN-KACZPEKHSA-N 302.458 4.291 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C=C[C@@]1(C)O 238770823 ITSDQXSGDXLEJV-HHUCQEJWSA-N 306.490 4.473 30 1 DIEF C=CCc1cccc2nc(Cc3c(F)cncc3Cl)[nH]c12 587176682 ZVJWJNKCFCPJLF-UHFFFAOYSA-N 301.752 4.070 30 1 DIEF CC#CCCCCCCCc1nc2cccc(C(=O)OC)c2[nH]1 587956566 GBSBEKSKCOKRBZ-UHFFFAOYSA-N 312.413 4.256 30 1 DIEF CCC=CC[C@@H]1C=C[C@@H]2C=CC(=O)[C@@H]2CC=CCCCC(=O)O1 2356435914 SNQQLXRUAVWDDM-KZNAEPCWSA-N 314.425 4.312 30 1 DIEF C=Cc1c(C)ccc2c1C(=O)C1=C3[C@@](C)(CCCO[C@@]32C)CO1 2356753837 JNXCXRDNHCBLJW-VQTJNVASSA-N 310.393 4.151 30 1 DIEF CCCCCCCC=CCC[C@H](O)[C@H](N)Cc1ccc(O)cc1 2356798682 STSAUBXDRWXQBN-UXHICEINSA-N 319.489 4.320 30 1 DIEF C=C1CCC(=O)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O 13407940 GFDZIJNGYPUQEC-KRWDZBQOSA-N 322.404 4.116 30 1 DIEF biogenic C=CCOc1ccc(CCCc2ccc(OC)cc2OC)cc1 28566526 XZUCTGPSYWFNHT-UHFFFAOYSA-N 312.409 4.444 30 1 DIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@H](C)C3=O 473127319 BAGGTTNMPINLIV-SBCDLMKJSA-N 318.457 4.465 30 1 DIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc3ncccc3c2[nH]1 587191375 OHKYCLBACDCDQW-GFCCVEGCSA-N 314.348 4.123 30 1 DIEF C=CCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813528 OKOBKXIXTRGULW-MEBBXXQBSA-N 312.226 4.304 30 1 DIEF COc1cccc(OC)c1C(=O)C=Cc1ccc(Cl)cc1 2356322410 CFNNDLXZAIHCFK-UHFFFAOYSA-N 302.757 4.253 30 1 DIEF C=C1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)[C@@H]1CC[C@@H](C)CC(=O)O 2356437066 FRFQYWPTZOHVOQ-NHMWIVBRSA-N 308.462 4.257 30 1 DIEF CCCCCCCCCCCCC=CC[C@H](O)C[C@H](O)CO 2356519366 YPZCQHSGCUITIP-OALUTQOASA-N 314.510 4.348 30 1 DIEF C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@H]1CCC2=O 2356730469 JLTXGDODGVGDDX-AENSMRSESA-N 313.441 4.061 30 1 DIEF C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)CC=C(C)CC[C@@H]1O)C2(C)C 2356791933 JDRQABPTFQOGAP-YDZRNGNQSA-N 304.474 4.393 30 1 DIEF CC(C)=CC(=O)C/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO 15113968 WLFSWVRRRLUZSL-MAUYSGHVSA-N 320.473 4.276 30 1 DIEF CN(C)C[C@@]1(Cc2ccccc2)CC/C(=C\c2ccccc2)C1=O 17198799 WRYDMMMOFPOADF-QDUHJBTASA-N 319.448 4.224 30 1 DIEF N#Cc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1F 587143211 MEGVTDBZPCLNDJ-UHFFFAOYSA-N 321.233 4.139 30 1 DIEF C=CCC[C@@]1(C2CC2)CC(=O)c2ccc(O)c(CCC)c2O1 587489492 OVHAATZAXLBKDT-IBGZPJMESA-N 300.398 4.425 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC=C[C@@](C)(O)CC[C@H]12 2356599744 KJXGGBUBHZLVAV-QWFCFKBJSA-N 316.441 4.248 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2C(=CC=CC(C)C)C(=O)OC[C@H]12 2356659961 ZSANGTDQAZWEAX-ZNWBIBPKSA-N 316.441 4.202 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)(C)O)CC[C@@H](C)CC(=O)C1 2356682315 IRGVGKNVASOSJW-ZTNFWEORSA-N 320.473 4.347 30 1 DIEF CC(C)C1=CC2=CC[C@@H]3[C@@](C)(C=O)CCC[C@]3(C)[C@@H]2CC1=O 86035285 AHPIMVIWRKBKMD-VBSBHUPXSA-N 300.442 4.500 30 1 DIEF C=C[C@]1(C)CC[C@@]2(CO)C3=CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H]2C1 169308062 XHDDXJBGGUJQQL-XUMMFJMYSA-N 304.474 4.085 30 1 DIEF COc1cccc(C=NNc2cc(C)nc3c(OC)cccc23)c1 299811297 GIWCXFHEFKDMSG-UHFFFAOYSA-N 321.380 4.006 30 1 DIEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@@H]1C[C@]2(C)C[C@@H](O)C=C(C)C 2356626939 QEFUIYPZZDZRMH-MDMHHNQBSA-N 304.474 4.393 30 1 DIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1 4728149 SYJWDLHZPHYXKU-ARSNJYAISA-N 317.410 4.119 30 1 DIEF CC(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1 96932587 QLAXZKNQAGTMCB-VOTSOKGWSA-N 304.349 4.333 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)[C@@H](O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](O)C1 140642430 DDBLDAGSFDWDCS-QHLWVNNFSA-N 324.505 4.122 30 1 DIEF CC1CCC2(CC1)S/C(=N/Cc1ccncc1)NC2(C)C 1772625858 ACPDSVQMMPBIKF-UHFFFAOYSA-N 303.475 4.002 30 1 DIEF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)[C@H](C)CC[C@@H]3O[C@]31C2=O 2356499964 LWQRADWYAZHRDL-UOESKWBISA-N 318.413 4.072 30 1 DIEF CCC1=C[C@](CC)(C[C@H](C=CC(C)=O)CC)OC1=CC(=O)OC 2356516613 DCHODBHTJLPAJL-KXBFYZLASA-N 320.429 4.120 30 1 DIEF C=C(CC/C=C(\C)CC/C=C(\C)CO)[C@H](O)CC/C(C)=C/CO 14655002 QBSXZZOSIOENJV-JYOOWSIPSA-N 322.489 4.068 30 1 DIEF C=CCCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1 14723897 ZPHRIOPZYRKRRG-VJANTYMQSA-N 312.494 4.363 30 1 DIEF biogenic CCN(CC)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 62942236 QACJXCXADOJAAW-UNOMPAQXSA-N 323.392 4.158 30 1 DIEF O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)N1CCCCC1 64560576 JOYHOQJUESUNDM-PKNBQFBNSA-N 321.420 4.215 30 1 DIEF CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1C(C)C 101162222 GRJRCRQODMRYLL-BHWVZIDZSA-N 323.477 4.395 30 1 DIEF Clc1ccc(/C=N/Nc2cnc3ccccc3n2)c(Cl)c1 103258061 YQHCDDBFFIDCPN-UFWORHAWSA-N 317.179 4.383 30 1 DIEF CC1=C2[C@@H](O)C/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@H]2OC1 169291549 ZLZPIHHAJYNCAU-OLBPQSLESA-N 318.457 4.077 30 1 DIEF C/C1=C/CC/C(C)=C/[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC1 169356139 FVNDVDDHIZTLES-MSIITMNSSA-N 320.473 4.157 30 1 DIEF C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC(=O)[C@@]2(C)O[C@H]2CC1 238742820 BAYZMDRQKPFVTM-OPNAGEFPSA-N 320.473 4.037 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CCC(=O)C(C)=CC[C@@H]12 254128381 MWYQRKSBBTVTOQ-HKUYNNGSSA-N 314.425 4.456 30 1 DIEF CCCCCCCC[C@H](C)CC(=O)Cc1cc(O)cc(=O)o1 263614134 AGPYWZSEQMBMKM-AWEZNQCLSA-N 308.418 4.234 30 1 DIEF in-vitro N#Cc1ccc2c(C(=O)c3ncoc3-c3ccccc3)coc2c1 587277626 BFHZRXKHHJNNFO-UHFFFAOYSA-N 314.300 4.190 30 1 DIEF Cc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2[C@@H](C)C#N)c1 587638531 RRXBZNIQDIOSQA-LBPRGKRZSA-N 304.349 4.469 30 1 DIEF CCC(=O)Oc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587907294 JDIFLWPBFLSOGR-UHFFFAOYSA-N 314.768 4.064 30 1 DIEF CCn1c(O)nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21 1857551101 ZLJGSFPZOYZMEF-UHFFFAOYSA-N 313.744 4.079 30 1 DIEF C=C(COC(=O)C(C)=CC)[C@@H]1CC(=O)[C@@H]2CCC[C@H](C)[C@@]2(C)C1 2356468503 GELFJYJAMYPOTD-PFRQMTDMSA-N 318.457 4.474 30 1 DIEF CC(C)=CC[C@@]1(C)C=Cc2c(ccc3c2C(=O)C(O)=CC3=O)O1 2356566191 BZHFIEKGJQJUNP-IBGZPJMESA-N 310.349 4.028 30 1 DIEF CCC1=C(Cc2ccoc2)C(=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O 15251183 RSNNYUGKTVPAHT-UWVAXJGDSA-N 316.441 4.305 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 86037321 UMVMMXTXAXQGDJ-QINHECLXSA-N 316.441 4.228 30 1 DIEF C/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@H](O)/C(=C(/C)CO)CC1 169370408 OCOAWCHMDBWDLR-NZHDOGKRSA-N 320.473 4.060 30 1 DIEF Fc1c(F)c(F)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1F 587089322 AHZWFLAUQNBSII-MRVPVSSYSA-N 324.558 4.043 30 1 DIEF C=C(C#Cc1cc(Cl)ccc1OC)C(F)(F)C(F)(F)F 587913184 YHRRCZTWEBOIMZ-UHFFFAOYSA-N 310.649 4.454 30 1 DIEF CCCSc1ncc(C#Cc2cc(Cl)ccc2OC)cn1 587919622 REKMINYRBHFTFY-UHFFFAOYSA-N 318.829 4.041 30 1 DIEF Oc1cccc(-c2csc(N/N=C3\CCc4ccccc43)n2)c1 1772613537 YVZTUDIZZBWPQT-CAPFRKAQSA-N 321.405 4.278 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C 1857541077 KYUNUNFBPZMSAD-PANQXIRQSA-N 318.457 4.018 30 1 DIEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H]3C=O 896025 ZCTUNYRXJKLWPY-AFJLWXLSSA-N 316.441 4.075 30 1 DIEF in-man C/C=C(/C)C(=O)O[C@@H]1[C@H]2C[C@@]2(C)[C@@H]2CC(=O)C(C)=C2CC1(C)C 238773232 JOAKFDAYXRESNE-IYWNCZNFSA-N 316.441 4.226 30 1 DIEF CCC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1O 587902008 FDWFRFRTZRYTFY-UHFFFAOYSA-N 314.768 4.047 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2nccc(O)c2c1 587909537 YSYRXRWRKFUVEJ-UHFFFAOYSA-N 323.779 4.311 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(O)cc2c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biogenic,in-vitro Cc1cc(=NN=Cc2ccccc2Cl)c2cccc(C)c2[nH]1 299807367 AKDOSYMIHKZYLE-UHFFFAOYSA-N 309.800 4.373 30 1 DIEF O=C(NO)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2c1 299867640 QLKJTEXMYRSMSW-UHFFFAOYSA-N 321.420 4.427 30 1 DIEF C=CCc1cccc2nc(-c3cc(Cl)c(O)c(OC)c3)[nH]c12 587045858 HDDOAGJCEXTZTN-UHFFFAOYSA-N 314.772 4.326 30 1 DIEF Cc1ccc(/C=C/c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1F 587146539 PJXLPGOLKUTPRM-SNAWJCMRSA-N 312.735 4.101 30 1 DIEF COc1ccc(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587901578 JIRSIXNBXYKIDI-UHFFFAOYSA-N 307.176 4.410 30 1 DIEF CCC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1ccccn1 1772577702 KRGKROFYCQRKRF-PTZBVNFUSA-N 321.424 4.491 30 1 DIEF N#Cc1ccc(NCc2cc3cc(Cl)ccc3nc2O)cc1 1857574667 VMQKAMYVUXRLCJ-UHFFFAOYSA-N 309.756 4.078 30 1 DIEF CCCCCCC(=O)C=C[C@@H](O)CCCCCCCC(=O)O 2356347771 YTQIAEGEKPKZHB-KRWDZBQOSA-N 312.450 4.258 30 1 DIEF CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356520363 KRLNSPRYFLSTPO-ZYLYKIMZSA-N 300.442 4.045 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC(=O)C(C)=CC[C@H]12 2356631741 MWYQRKSBBTVTOQ-IEBWSBKVSA-N 314.425 4.456 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H](O)[C@H](C(C)(C)O)CC1 2356795376 LXQCWNJHELXWBL-RMJJICAUSA-N 322.489 4.139 30 1 DIEF C=C1CCC[C@]2(C)CC=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@@]12O 2356817175 DIKLHVIOSUFYII-YSTOQKLRSA-N 304.474 4.371 30 1 DIEF CC1(C)[C@@H]2CC[C@@](C)(O2)[C@@H]1CCc1ccc2c(c1)C(=O)C=CC2=O 13407932 ZTWALEDNTBGZIQ-SVFBPWRDSA-N 324.420 4.148 30 1 DIEF CCCCCCCCC(=O)N1N=C2C(C)=CC=C[C@@]2(C)CN1C 44070047 GJWNIIGMYGJWNJ-IBGZPJMESA-N 317.477 4.304 30 1 DIEF C=C(C)[C@H]1CC=C(C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 299806944 MAFNJZZUTPINDH-XKGZKEIXSA-N 318.457 4.472 30 1 DIEF N#Cc1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1 587021826 PLPAUEXLYAGTSA-UHFFFAOYSA-N 316.389 4.149 30 1 DIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCCCC1 587890693 BINNLICWUMWDTA-UHFFFAOYSA-N 322.235 4.156 30 1 DIEF N#Cc1ccc([C@@](O)(C2CCCC2)C(F)(F)F)cc1Cl 653914350 FKYYTPUGGPJIAL-ZDUSSCGKSA-N 303.711 4.152 30 1 DIEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 1772592477 STXLSGNLDHLYOU-WXMGQJOASA-N 315.501 4.482 30 1 DIEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccc2)(C2CC2)N1 3798143 GRVLSUPSKVOUTB-LJQANCHMSA-N 322.795 4.132 30 1 DIEF C=C1C[C@H](C)[C@H]2CN(CC3CC3)CC[C@@]2(c2cccc(O)c2)C1 27630682 REMVDAVFSZHVLT-DQLDELGASA-N 311.469 4.348 30 1 DIEF O=C1CS/C(=N\c2cccc(Cl)c2)N1Cc1cccs1 38192565 OWEUDWAHPYPUDJ-PEZBUJJGSA-N 322.842 4.165 30 1 DIEF CC(C)[C@H]1/C=C\[C@@](C)(O)CC[C@@H]2O[C@@]2(C)Cc2cc(co2)CC1 169355195 GKAUJXZIANLKNC-FOEUWINOSA-N 318.457 4.285 30 1 DIEF C=C[C@@]1(C)C[C@H](O)[C@]2(C)[C@H](CC=C3[C@H]2CC[C@@H](O)C3(C)C)C1 199574584 HTASYHXPILTPQF-VIDQEAKSSA-N 304.474 4.083 30 1 DIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@@H]12 299806617 DFVBARBOGQRBPH-DMUMMCEESA-N 316.441 4.489 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(O)nc2ccccc2c1C 587903135 KYGVYIAVBPDYDT-UHFFFAOYSA-N 323.779 4.311 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(Cl)c1 587903854 RKXJGLYJLOSFSF-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C[C@@H](O)[C@@](C)(CC[C@@H]1O)OC2(C)C 2356477436 WDMCIXSCWDTWHO-PNYFIKQUSA-N 322.489 4.139 30 1 DIEF CC(C)C1=CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)[C@@H](O)CC[C@@]21C 2356798710 SUGHBXLTPIMPNS-LBKNJMOBSA-N 302.458 4.291 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 31157266 GQFVICMVZLJUEP-WFDVMHAPSA-N 318.457 4.155 30 1 DIEF O=C1C2=C(O[C@H](c3ccc(Cl)cc3)C2)C(=O)c2ccccc21 169326673 LUTGBYHWJJQIKR-HNNXBMFYSA-N 310.736 4.135 30 1 DIEF COc1cccc(/C=C/C(=O)/C=C/C=C/c2cccc(O)c2)c1 169348549 YPAQCPVMBAQCSM-DBEURBAASA-N 306.361 4.253 30 1 DIEF CC(=O)CCC/C(C)=C/CCC1=C[C@](O)(C(C)C)CCC1=O 200403785 ONHZXSHEAKBBMW-UCSSQIFYSA-N 306.446 4.149 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1=O 238766275 DFIHPWLIVURJOU-HUGJHKJRSA-N 318.457 4.465 30 1 DIEF COc1ccc2c(NN=Cc3ccc(Cl)cc3)ccnc2c1 299810661 SIPJZKWGPIOPNH-UHFFFAOYSA-N 311.772 4.343 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(O)ncc2ccccc12 587911239 OGQWYBUXHWIAKS-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@@H]3C(C)(C)C=CC[C@]23C)C1=O 2356616024 PMJWWDVGNKJKIT-XCLFUZPHSA-N 314.425 4.305 30 1 DIEF CCCCCC(=O)C=C[C@H]1O[C@@H]1CCCCCCCC(=O)O 2356812397 BJIKXWWZEPAKQC-IAGOWNOFSA-N 310.434 4.275 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CCC1=CC(=O)OC1 13329782 MLLZBKRIBFTLIZ-LJCCNALRSA-N 318.457 4.019 30 1 DIEF biogenic N#Cc1ccc(O[C@@H](CC2CCNCC2)c2ccc(F)cc2)cc1 13531009 VWROIWGESBEGLL-FQEVSTJZSA-N 324.399 4.207 30 1 DIEF C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4F)[C@H]3CC[C@@]21C 13651793 RKPKTOAAFVDGCM-RXUQYVRZSA-N 316.416 4.305 30 1 DIEF CCCCCCCCCCCCCC[C@@H](CO)NCC(=O)O 43285251 KPJJOYORVKZELM-KRWDZBQOSA-N 315.498 4.113 30 1 DIEF C/C(=N\c1nc2ccccc2[nH]1)c1cccc(Br)c1 66102649 ZKPPCOXQTDFQFE-LICLKQGHSA-N 314.186 4.466 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCC(C)=O 238738988 FYUKPQHYILWIKD-NEPXVJNWSA-N 306.446 4.308 30 1 DIEF CCOCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905740 GOFCUEYEBFXVRV-UHFFFAOYSA-N 300.785 4.285 30 1 DIEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 1772587155 STXLSGNLDHLYOU-MSRIZIMESA-N 315.501 4.482 30 1 DIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CCO 2356572007 MPRQZSZQZSSFCW-XIKSMUEASA-N 306.490 4.475 30 1 DIEF CCCCCC=C[C@H](O)[C@@H]1O[C@H]1CCCCCCCC(=O)O 2356854552 RQBBZCMCNSJACV-BQFCYCMXSA-N 312.450 4.067 30 1 DIEF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C=O)[C@@H]1CC2=O 13302272 WWTJTTLCNJCBCJ-ZCNNSNEGSA-N 314.425 4.365 30 1 DIEF endogenous,in-man C=C1[C@H](O)CC[C@]2(C)CCC3=C(C(C)C)CC[C@@]3(C)C[C@@]12O 34199737 YEHZXAFZUPRJBB-FUMNGEBKSA-N 304.474 4.371 30 1 DIEF CSc1ccc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)cc1 36211897 PBHIPKHFSRFQAE-MFOYZWKCSA-N 320.801 4.206 30 1 DIEF CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)CC[C@H]12 139184457 YUVBUOIJKQKXOJ-COMPOGLGSA-N 318.457 4.197 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@@H](C=O)[C@H](CC[C@H]12)C3 238746929 WOGLLNATOODCPC-BHNCTZQBSA-N 302.458 4.413 30 1 DIEF C=C1CC[C@@H]2CCC3=C([C@@H](CC(C)=C[C@@H](O)C1)OC3=O)C2(C)C 253761323 WAXTXFVEXSJBJW-HLLBOEOZSA-N 316.441 4.082 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(Cl)c1F 587914741 CMQSRGZVIXRSMV-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF CC=C1[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356454802 YCFSRIUWADDJEY-UERYMFTHSA-N 314.469 4.435 30 1 DIEF C=C1C(=O)[C@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@]13C2 2356527706 HNZQIMRKAQKJCD-FLVPGIQOSA-N 316.441 4.219 30 1 DIEF C=C1[C@H](OC(=O)/C(C)=C\C)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495815 PGPPNCWYWQGYAU-RAWUIUPWSA-N 316.441 4.248 30 1 DIEF endogenous,in-man C=C[C@]1(C)CC[C@@]2(C)C3=CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@@H]2C1 39156852 LOMPYCNRFSPPGT-YLKQWYNWSA-N 304.474 4.085 30 1 DIEF COc1ccc(/C=C/C(=O)c2ccc(O)c3c2OC(C)(C)C3)cc1 84714456 SJFNKIWNHIGEAP-UXBLZVDNSA-N 324.376 4.010 30 1 DIEF C=C1[C@@H](/C=C/c2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]2[C@H](O)[C@@H]1O 103572125 SYQKBFKTJJPSSR-FPTIFBGDSA-N 316.441 4.033 30 1 DIEF biogenic,in-vitro CC[C@H](C)Oc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587913104 HKYUDNHZKVKPME-ZDUSSCGKSA-N 315.800 4.321 30 1 DIEF CN(C/C=C/c1ccc(C#N)cc1)Cc1cccc2cc[nH]c12 1772588100 QANYLSDEPBDSFN-ONEGZZNKSA-N 301.393 4.185 30 1 DIEF C=CCc1ccc(OC)c(-c2ccn(Cc3ccccc3)n2)c1 1857597604 JMDKDZBDUFCNEA-UHFFFAOYSA-N 304.393 4.336 30 1 DIEF C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@]1(O)C3 40394534 FCBPGJGLXFXABE-UPQMVPBKSA-N 302.458 4.269 30 1 DIEF C=C1CC/C=C(/C)CC[C@@H]2/C(=C\C[C@@H]3OC3(C)C)COC(=O)[C@@H]12 169370576 SLBDTTJOIFSXFG-QBNWFMIRSA-N 316.441 4.346 30 1 DIEF C=CCC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813526 OKOBKXIXTRGULW-BMIGLBTASA-N 312.226 4.304 30 1 DIEF CC1=C(C(=O)c2ccccc2)[C@@H](CC(C)C)C2=C(CCCC2=O)N1 1857541779 RJFFDDLCRGJECN-MRXNPFEDSA-N 323.436 4.416 30 1 DIEF C=CCCCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1 1857590297 VHIIDBGCEPKXMV-ACCUITESSA-N 324.442 4.010 30 1 DIEF C=C1C(=O)[C@H]2C[C@@]1(O)CC1=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 2356335547 CHRNFZZARNTWCF-SLUIBLPYSA-N 300.442 4.189 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=CC(=O)C1)OC3=O)C2(C)C 2356409088 YKYLWLYNDKXVIF-WMLDXEAASA-N 314.425 4.290 30 1 DIEF C[C@@H]1CC=C2C(=O)[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@]1(C)[C@H]2C 2356799931 PMBNNNXGNLUSDK-LLRSFZRCSA-N 318.457 4.053 30 1 DIEF CC1(C)CCc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc2O1 43121107 ZQMZJSPYEFUKSJ-XVNBXDOJSA-N 324.376 4.098 30 1 DIEF biogenic,in-vitro C[n+]1cccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21 72119837 HWNYYMJZNPJJKF-VZUCSPMQSA-N 308.788 4.214 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]23C)C1 199571607 PTLKPRQMWFHWQX-WDYSCTGBSA-N 304.474 4.083 30 1 DIEF C=C(C)[C@H]1CC[C@@]23C=C(CO)[C@@H](CC2)C[C@H]3[C@]1(C)CCC(=O)O 35029419 NCWHRVFLXKWJCW-DCFGKBGTSA-N 318.457 4.179 30 1 DIEF C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/CCOC1=O 40563817 NTDYMFJJFRUEDG-ZWJISQCISA-N 318.457 4.019 30 1 DIEF CN1[C@@H]2CC[C@@H]1CC(Oc1ccc(C#N)cc1)(c1ccccc1)C2 101438024 MHDHVXPMXSVPAC-RTBURBONSA-N 318.420 4.089 30 1 DIEF C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)CCC(=O)O)C[C@H]1C(=C)C 299832505 HQQPKDQPGKSNBE-JTDSTZFVSA-N 320.429 4.135 30 1 DIEF N#Cc1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1 587023610 NFGXGRSYEUKLBD-UHFFFAOYSA-N 308.391 4.287 30 1 DIEF CNc1cc(Cl)ccc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587066897 JBOIZMLMXXIDQM-UHFFFAOYSA-N 317.179 4.450 30 1 DIEF C=CC[C@@]1(C2CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587816649 ZMYHLJFPCCOQGD-HWPZZCPQSA-N 324.237 4.304 30 1 DIEF C=CCOc1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587915593 PMHFRWFOVSVONM-UHFFFAOYSA-N 316.759 4.452 30 1 DIEF N#Cc1ccc([C@@](O)(C2CC2)C(F)(F)F)c(Cl)c1Cl 653914370 KDDDXOAYMREKOB-NSHDSACASA-N 310.102 4.025 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CC[C@@H](O)[C@@]3(C)CO)[C@]2(C)CC1 2356361050 UACJVPPLJDCWIA-OUCVULTDSA-N 318.501 4.475 30 1 DIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(F)c2)c1 33978521 OWXJIUHEKSEGCJ-IBGZPJMESA-N 324.399 4.262 30 1 DIEF C=CCc1cc(C=O)c(OC)c(-c2ccc(O)c(CC=C)c2)c1 72116566 FQEYXRLINAISHQ-UHFFFAOYSA-N 308.377 4.337 30 1 DIEF C=C1CCC[C@@H](C)CCC2=C(C)[C@@H]3[C@@H]1CC[C@]3(C)[C@@H](O)C2=O 238735373 VXHXPUWLVSAWNZ-WQBXYVDTSA-N 302.458 4.435 30 1 DIEF C=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12 238737084 FGAJKFKCAIFNLR-JTZXWVNQSA-N 302.458 4.410 30 1 DIEF CC1(C)OC[C@@]2(C)[C@H]3CC[C@H]4CCC(=O)C=C4[C@]3(C)CC[C@H]2O1 299854531 AEBSRBKPBWAWPM-MWEXJPOMSA-N 318.457 4.260 30 1 DIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc3c(c2[nH]1)CCCC3 587189416 BXFYQXXSTVTGBG-CYBMUJFWSA-N 317.392 4.453 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cc(F)c2[nH]1 587190496 JLYUIFBVEPJLSW-VIFPVBQESA-N 315.735 4.367 30 1 DIEF N#Cc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1 1772580621 SIWYSWSIERHBPM-UHFFFAOYSA-N 323.359 4.307 30 1 DIEF c1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)cc1 1857769668 ZVKIOBUJINFHDP-DVEAWNDLSA-N 323.484 4.075 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@@H]1C(C)C 2356546394 KSNCJWJBHSJBQD-QRQLOZEOSA-N 316.441 4.392 30 1 DIEF C=C[C@@H]1C(CO)=CC[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 2356582094 VINLDSTZNWURGA-FLXNRXMOSA-N 302.458 4.149 30 1 DIEF CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(CO)CCc1ccoc1 34424576 SFRQLQDPJHKXDQ-QRKUABHPSA-N 316.441 4.162 30 1 DIEF F[C@@H]([C@H](F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 44430311 CFFHSACFFDWUFU-LWMBPPNESA-N 302.058 4.058 30 1 DIEF COc1cccc(-c2csc(N/N=C3\CCC[C@@H]3C)n2)c1 58569567 UAXQOXUGCKIGGB-KEVMXDQOSA-N 301.415 4.407 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@H]1CCC2=O 299812656 KIUNBUZCKHWNHF-UJAPSRGHSA-N 318.482 4.345 30 1 DIEF C=CCC(C)(C)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600366 BAKLFILHXJUDHS-VQIMIIECSA-N 324.376 4.325 30 1 DIEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C2)[C@@H]1O 2356335531 BWKQBZGRQFHANB-VBQNUUEISA-N 304.474 4.061 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CCC2=C(C)CO[C@@H]2C=C(C)CC[C@@H]1O 2356844309 NTIJUNZGVNGBCH-ZGXWSNOMSA-N 318.457 4.077 30 1 DIEF CC(=O)C1=C(CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@H]2C1 13385471 MRQFLDWSKAQYHQ-XLIONFOSSA-N 316.441 4.372 30 1 DIEF biogenic C/C=C1\[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 255283482 YCFSRIUWADDJEY-NRUNWCOASA-N 314.469 4.435 30 1 DIEF CCOCOc1ccccc1C#Cc1cc(Cl)ccc1OC 587902805 PUPMRQMHYSFJRC-UHFFFAOYSA-N 316.784 4.121 30 1 DIEF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587952342 PCEXQKWINJHWHY-MRAWALMUSA-N 322.412 4.353 30 1 DIEF N#Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 1772584370 IOUYPIOSYKKFLZ-UHFFFAOYSA-N 323.359 4.307 30 1 DIEF CCCCCC[C@@H](O)C=CC=CC(=O)CCCCCC(=O)O 2356441486 UXYFUYRKYUHZOH-MRXNPFEDSA-N 310.434 4.034 30 1 DIEF O=Nc1ccc(NOC(=O)c2ccc(Br)cc2)cc1 101957816 KARXYSQQWCWFDA-UHFFFAOYSA-N 321.130 4.031 30 3 DIEF C=CC[C@]1(CN(C)C)CC/C(=C\c2ccc(Cl)cc2)C1=O 17198831 VFEMTSHJMYESLS-NKAIQICCSA-N 303.833 4.210 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)C/C=C/[C@@](C)(O)CC/C=C(\C)CC[C@@H]12 45302219 ZTULQXRZMLCWON-GMHDYDHISA-N 316.441 4.248 30 1 DIEF C=C1CCC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3O)[C@H](C)CC[C@@]12C 85841787 OSIVSEZZEFZSDB-KXAOQFNBSA-N 318.457 4.367 30 1 DIEF CN1CCC[C@@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 102964774 LPGUUEFSUWHOPN-TUYGXSOUSA-N 317.473 4.088 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\CO)CC/C=C(\C)CC[C@@H]12 169304644 ZMVCRUREHOFWFQ-QRCUNUIXSA-N 316.441 4.250 30 1 DIEF C=CC[C@@H](O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C 238776014 OFUDNTAMPZZAGY-AISVETHESA-N 306.490 4.473 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(C)C)c1C#N 587899394 CKLYOTCHFLWFNI-UHFFFAOYSA-N 324.811 4.440 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)[C@@H]4C[C@]4(C)[C@@]3(O)CC[C@@H]2C1 2356486579 XNYPADCVPUHEKE-UJZMIBOKSA-N 300.442 4.045 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCC[C@]1(C)O[C@@H]1CC[C@]2(C)O 2356601387 UORKGCGVAYLWPF-GTYQWKCWSA-N 320.473 4.155 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(O)cc3Cl)nc2c1 587054643 PQDAXYGFMIHTGX-UHFFFAOYSA-N 304.136 4.114 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446214 AWVVXKNADVJKOY-HYIGOFEPSA-N 312.409 4.194 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(Cl)c2c1 587907471 NORHSQJKXUOQTR-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCC[C@H]2N 587907753 PFIPGTQGIGLRHQ-GOSISDBHSA-N 311.812 4.085 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cccc(C#N)c12 587911343 PVWLCELSDHTUHL-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2ncc(C)n2c1 587912778 NYLPCBBWWDENSE-UHFFFAOYSA-N 310.784 4.013 30 1 DIEF O=C1C=C(c2cccc(CO)c2)C[C@@H](c2ccc(Cl)cc2)C1 36388354 DKGOYYZYLQTDIC-MRXNPFEDSA-N 312.796 4.362 30 3 DIEF N#CC[C@@](O)(/C=C/c1ccc(Cl)c(Cl)c1)C(F)(F)F 13649245 QAMZKADXLWXXIM-UFFNRZRYSA-N 310.102 4.214 30 1 DIEF C=C[C@@](C)(O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 85992742 UJWQIBVPUKAAAE-CWZVXHJMSA-N 306.490 4.473 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CO)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 238769985 NYWYTVLBFMICLI-HEMOKCEJSA-N 302.458 4.127 30 1 DIEF COc1ccc2c(NN=C/C=C/c3ccccc3)ccnc2c1 299807454 IBINAAGFTOSQHQ-ITAASZMISA-N 303.365 4.355 30 1 DIEF COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2[C@H](C)C#N)cc1 587647063 OIOJNXLISLXWJL-LLVKDONJSA-N 321.336 4.379 30 1 DIEF C/C=C(\C)[C@@](O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 653858707 RUSCPZZVDILQDB-STWLFGJUSA-N 323.236 4.293 30 1 DIEF C=C[C@]1(C)CC(=O)Oc2c(O)c3c(c(C)c2C1)CCCC3(C)C 14827740 IDTJPDQPPZBFSH-FQEVSTJZSA-N 314.425 4.358 30 1 DIEF biogenic,in-vitro C=CC[C@@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21 26286238 YMZIKEZWKQJIPN-BFUOFWGJSA-N 313.397 4.246 30 1 DIEF C(=C/c1ccc2c(c1)OCO2)\C=N\c1nc2ccccc2s1 103186705 ARDNBXGECYZGRK-VNMBVSLOSA-N 308.362 4.441 30 1 DIEF CC1=C2C(=O)C[C@@]2(C)[C@@H]2C[C@@H]3C(=O)C[C@@H](C)[C@@]2(CC1)C3(C)C 169577355 KRCGGWPCKKCUQE-GECVKMDCSA-N 300.442 4.333 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(C#N)c1)CC2=O 587467060 BXENDVYVRIFQMF-HXUWFJFHSA-N 321.376 4.097 30 1 DIEF COc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1F 587914784 CSQXAEPLSZWFRM-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF C=C[C@](C)(O)CC[C@H](O)C(=C)CCC=C(C)CCC=C(C)CO 2356839253 LSBZGBXNOXETAD-PMACEKPBSA-N 322.489 4.066 30 1 DIEF CCCCCCCOc1ccc(CC[C@](N)(CC)CO)cc1 42989768 LQWWOTAMZMNNMD-LJQANCHMSA-N 307.478 4.068 30 1 DIEF CC(C)(C)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587190109 JJULCYOKSQOEED-UHFFFAOYSA-N 307.397 4.411 30 1 DIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1[C@@H](C)CC#N 587866166 WUCQINCDDAWEKX-NSHDSACASA-N 323.318 4.442 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(F)c1OC 587915541 UAZJOCSVKRODBH-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF CCCN1[C@H](C)Cc2ccccc2[C@H]1Cc1ccc(CC=O)cc1 963257093 GZQNIRNJNUXAAJ-VGOFRKELSA-N 321.464 4.368 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]2(CO)CCC[C@@]3(C)C(=O)O)C1 2356580410 UZUWDMZUVSNZIJ-BDUQCRIQSA-N 318.457 4.179 30 1 DIEF C=C1CCC2=C(C)CO[C@@H]2C=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]1O 2356803038 WQVISZIUCNALBN-ZGXWSNOMSA-N 318.457 4.077 30 1 DIEF C=CC(C)=CC[C@@H]1[C@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@]12CO2 2356806708 VWQNLIAHGOKMCP-ORZNMBHWSA-N 304.474 4.491 30 1 DIEF Cc1cccc(C(=O)O/N=C2/CCSc3ccc(C)cc32)c1 8670263 BLMQMBFIZJYFPY-MNDPQUGUSA-N 311.406 4.360 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)/C=C/c1ccoc1 40863403 USWFVTHYLJICBA-DYBKDBSWSA-N 314.425 4.386 30 1 DIEF in-vitro C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccccn1 95580530 CXJVEJWTPBZESY-JAIQZWGSSA-N 312.373 4.180 30 1 DIEF CC(C)(c1ccc(Cl)cc1)[C@H]1NCCc2ccc(C#N)cc21 114978457 HGNPJHACRSKTOX-SFHVURJKSA-N 310.828 4.376 30 1 DIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C 253638209 NVUUMOOKVFONOM-DNDRQTMDSA-N 300.442 4.333 30 1 DIEF Cc1ccc2c(ccc3nc(-c4ccc(C#N)c(F)c4)[nH]c32)n1 587143016 KFKBANPBKURMIY-UHFFFAOYSA-N 302.312 4.097 30 1 DIEF C=CCC[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602645 KNLQGYXLBBHBLR-XLIONFOSSA-N 324.376 4.469 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C2CC(=O)C2)c1 587905329 QSKBBEMZCRYGGJ-UHFFFAOYSA-N 310.780 4.195 30 1 DIEF Clc1cccc(/C=N/Nc2cnc3ccccc3n2)c1Cl 103258057 ALKVARZYBSMXMJ-UFWORHAWSA-N 317.179 4.383 30 1 DIEF Cc1cc2cc(/N=C3\C(=O)Nc4ccc(Cl)cc43)ccc2[nH]1 299819673 BCZHQKXVKUYLTL-UHFFFAOYSA-N 309.756 4.203 30 1 DIEF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587167995 CFNLLZQIFHJNGN-SECBINFHSA-N 315.735 4.367 30 1 DIEF CCOc1ccc(CC(=O)c2coc3cc(C#N)ccc23)cc1 587277897 AOYHWMDJKJUCNG-UHFFFAOYSA-N 305.333 4.129 30 1 DIEF C#CCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 587564881 YKISLTYOUSNPID-UHFFFAOYSA-N 316.282 4.261 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)CC(=O)[C@](C)(O)C=C[C@H]12 2356678517 JQQHFIYBHXOKCW-ZEEKQVTDSA-N 302.458 4.291 30 1 DIEF CC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 299872479 ISMVMNHPEDSOTR-ORNVVXIYSA-N 300.442 4.478 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)ccnc2c1 587907275 IBUONWMGDUWHBS-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF N#Cc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCC4)c2c1 653869227 GUVKYWZSXQGZCJ-LSHDLFTRSA-N 316.389 4.212 30 1 DIEF C#CC(=O)C=CCCCCCCCCCCC=C[C@@H](O)C#C 2356335877 GGYYBTJLJDDYPT-IBGZPJMESA-N 300.442 4.196 30 1 DIEF C=C1[C@H]2CC(C(C)C)=CC[C@]2(C)[C@@H](OC(=O)C(C)=CC)C[C@H]1O 2356380417 FUNZMVPIBNOPIO-XSYGEPLQSA-N 318.457 4.184 30 1 DIEF N#CC[C@](O)(/C=C/c1ccc(Cl)c(Cl)c1)C(F)(F)F 13649243 QAMZKADXLWXXIM-PGLGOXFNSA-N 310.102 4.214 30 1 DIEF CNCCC[C@]1(c2ccccc2)OC(C)(C)c2cc(C#N)ccc21 40429108 MNHPKYUTSKOFJZ-OAQYLSRUSA-N 320.436 4.067 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 45497325 PJHCQGDFXVFQMG-KKBAUVHGSA-N 300.442 4.333 30 1 DIEF CCO/N=C/COc1ccc(Oc2ccc(OCC)cc2)cc1 103288171 XCXLLORXFJGAGE-CPNJWEJPSA-N 315.369 4.279 30 1 DIEF Cc1cc(=NN=Cc2ccccc2Cl)c2ccc(F)cc2[nH]1 253685630 ZHSGLCRZQFCGFV-UHFFFAOYSA-N 313.763 4.204 30 1 DIEF N#Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1Cl 587873674 GTQHBLZJSOVTPQ-UHFFFAOYSA-N 311.703 4.309 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2CCCN2)c1 587904988 FUVRFZUWTOYZHS-SFHVURJKSA-N 311.812 4.173 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)[C@H](O)CC[C@]12C 2356430507 MWGQHKPSIULECF-GNVJSZRZSA-N 318.457 4.343 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CCCC(C)=CC[C@@H]12 2356587812 YOAADYNXXZGBQN-XFKSJGNHSA-N 316.441 4.489 30 1 DIEF CC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)cc(O)c2O1 2356598964 HZEJNIAQUFJSBF-UHFFFAOYSA-N 322.360 4.178 30 1 DIEF CC1=CCC[C@](C)(O)[C@H]2C=C(C(C)C)[C@@H](C[C@]3(C)O[C@@H]3CC1)O2 2356792071 JGZXPWGYSZPDEM-UEDWAMCQSA-N 320.473 4.155 30 1 DIEF C=C1CC[C@H]2CN(CC3CCC3)CC[C@]2(c2cccc(O)c2)C1 13650190 YMTSHQJIKLWDCH-PZJWPPBQSA-N 311.469 4.492 30 1 DIEF C=C1CC[C@@H](O)[C@@]2(C)CCC3=C(C(C)C)CC[C@]3(C)C[C@]12O 15147095 ZHDYUIWBYAYXJQ-WTGUMLROSA-N 304.474 4.371 30 1 DIEF C=CCN1COc2c(ccc3c2c2ccccc2n3CC=C)C1 49807487 ZSLYQPPAKZOSMC-UHFFFAOYSA-N 304.393 4.318 30 1 DIEF C#Cc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587486975 YBOUEZRTPUQDTI-IBGZPJMESA-N 306.361 4.033 30 1 DIEF C#Cc1cccc(Nc2nccc3nc(-c4ccccc4)cnc23)c1 653723558 SZVCJSVITVKTQV-UHFFFAOYSA-N 322.371 4.417 30 1 DIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@@H](C)CC[C@@]12O 2356684378 QIFASFDEIZHFKF-RPZLJYRGSA-N 302.458 4.291 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2CC[C@](C)(O)C=CC[C@@]2(C)O[C@@H]2CC1 2356800759 REQIXYIVXRBXEU-MTQWCTHYSA-N 318.457 4.077 30 1 DIEF COCc1ccccc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1 36389355 BGYNZZXDOCREEC-QGZVFWFLSA-N 322.404 4.372 30 3 DIEF N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(Cl)c1 28251799 UJBRGSBCWPZFDZ-UHFFFAOYSA-N 309.756 4.249 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2[C@@H](O)C[C@@H]1C3 34126734 CNFJKVOXPKJCBT-QETMQDACSA-N 302.458 4.125 30 1 DIEF biogenic,in-vitro Cc1c(O)ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1O 82150915 LHOFDMLYVKLJJS-XBXARRHUSA-N 322.282 4.321 30 1 DIEF O=C(/C=C(O)/C=C/c1ccc(Cl)cc1)c1ccccc1O 103085474 GOOWXYVHWBPAIQ-KSMSJBKCSA-N 300.741 4.384 30 1 DIEF C#CC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253635839 GFGIGWKDEBZVMT-YNKKDNNDSA-N 324.464 4.337 30 1 DIEF CCCOc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901871 XRUHUZQJETYWFS-UHFFFAOYSA-N 315.800 4.119 30 1 DIEF C[C@@H]1N=C[C@]23CCC4=C(C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356678624 NGTKNHSCWXSHGF-JWUSLJJGSA-N 307.437 4.428 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2O[C@]2(C)CCC(C(C)(C)O)=C[C@H]1O 2356795851 MNUCLDDNEXMPHQ-WSTZPKSXSA-N 320.473 4.059 30 1 DIEF Cc1ccccc1NC(=O)Nc1ccc2c(C#N)cn(C)c2c1 3595536 ZZVKESFDTKZPSD-UHFFFAOYSA-N 304.353 4.002 30 1 DIEF CCCCOc1ccc2c(c1)Cc1cc(N(O)C(C)=O)ccc1-2 29239137 GGGMXYLAYAZPNJ-UHFFFAOYSA-N 311.381 4.179 30 1 DIEF C=C(C)[C@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)/C(C)=C\C 238736518 NTYMIMLHNRSWPJ-VZFJYUAASA-N 316.441 4.392 30 1 DIEF CCOC(=O)c1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2c1 587188748 VFYYPKXIBVTJHN-LBPRGKRZSA-N 319.364 4.034 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(F)c1OC 587914859 IDTMYDAZPRWTFU-UHFFFAOYSA-N 304.748 4.205 30 1 DIEF Cc1ccc(C(=O)/C=C/c2nc3c(C)cnc(Cl)c3[nH]2)cc1 587969229 ZTSFVXNLMZUSGH-BQYQJAHWSA-N 311.772 4.124 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@H]2[C@H]1C(C)C 2356546393 KSNCJWJBHSJBQD-BHIYHBOVSA-N 316.441 4.392 30 1 DIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@H](C)[C@]2(C)C1=CC(=O)[C@@H]1[C@H]2C1(C)C 2356727083 GJIZSYSMPFMNED-CEMBLLLJSA-N 318.457 4.162 30 1 DIEF CC(Nc1ccc2c(C)cc(=O)oc2c1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356737503 YASKTEISDAHBCW-KUHUBIRLSA-N 323.392 4.032 30 1 DIEF C=C1CC[C@H](O)C=C(C)C[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 2356799738 UUFPLRVJFPRBBN-CENDIDJXSA-N 304.474 4.393 30 1 DIEF Cc1cccc(C#Cc2cccc(OCCc3ccccc3)c2)n1 28361132 MFEWPIJTPWUPGW-UHFFFAOYSA-N 313.400 4.411 30 1 DIEF C=C(C)C[C@@]1(c2ccccc2)Oc2ccccc2C2=NCCN=C21 36381769 JRVUMJBRPPCICV-NRFANRHFSA-N 316.404 4.184 30 1 DIEF Cc1cc(=O)oc2cc(SCc3cccc(C#N)c3)ccc12 82154420 BRGDIDXEWVGUSB-UHFFFAOYSA-N 307.374 4.265 30 1 DIEF C=CCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@H]2C 137545984 KUUHRTMMUVSFBE-URZJWIJPSA-N 319.448 4.131 30 1 DIEF Cc1ccc(CSCCc2nc3cccc(C#N)c3[nH]2)cc1 586970252 CJXDPAFNWFZPSG-UHFFFAOYSA-N 307.422 4.219 30 1 DIEF C=CCc1cccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12 587190383 IFFXOCNBAGMLGN-CYBMUJFWSA-N 303.365 4.303 30 1 DIEF O=C1/C(=C/c2cccc(C(F)(F)F)c2)Cc2ccc(O)cc21 1772650282 AWVLPDKVRAZVCF-WUXMJOGZSA-N 304.267 4.233 30 1 DIEF CCCN1CC(=O)Nc2ccc(N=[N+]=[N-])cc2[C@@H]1c1ccccc1 1911584362 JKCLUQNAKKINAI-SFHVURJKSA-N 321.384 4.382 30 1 DIEF C[C@H](N)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356396965 BQUZWOTWZGCUID-IJTPNBLQSA-N 313.485 4.258 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC=C(C)C(=O)O 2356505606 JXHQWTYFUSHCGX-ILRDRHFLSA-N 320.429 4.271 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)[C@H]1O 2356610951 DKZUGBXOAOLWAX-HEMOKCEJSA-N 318.457 4.177 30 1 DIEF C=C1[C@@H](OC(=O)/C(C)=C\C)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495812 PGPPNCWYWQGYAU-QLCKPNKBSA-N 316.441 4.248 30 1 DIEF endogenous,in-man CC1=C(O)[C@@](C)(Cc2cccc(C(F)(F)F)c2)SC1=O 101074568 CGBJAVSHCRNUBS-CYBMUJFWSA-N 302.317 4.112 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\CO 238741205 MJHWZTRFACWHTA-XMHOEJHGSA-N 306.490 4.476 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 238781309 KNZOPMLSEIFABA-DTULALEZSA-N 316.441 4.489 30 1 DIEF CCOc1ccc(N=C/C=C(/O)c2ccccc2)c([N+](=O)[O-])c1 299872429 OSWGALFTFALJCN-DBHUVCNSSA-N 312.325 4.295 30 1 DIEF aggregator COc1ccc(Cl)cc1C#Cc1cc(F)c(F)cc1OC 587914847 DTQUXYOSPAEKKE-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2CC1 2356562486 YTULBIIRXFWHFX-LNKGRISISA-N 302.458 4.293 30 1 DIEF CC1=C(CCc2ccoc2)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1=O 15164894 FSTZHPYSBDCPKR-NLWGTHIKSA-N 316.441 4.305 30 1 DIEF N#Cc1c(O)nsc1Nc1ccc(Cl)c(C(F)(F)F)c1 34802613 BZVWBEODPDIHHT-UHFFFAOYSA-N 319.695 4.136 30 1 DIEF COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)cc1 38193017 ZOMOTLMYEXEKHH-YJBOKZPZSA-N 322.408 4.036 30 1 DIEF CCO/N=C/Nc1cc(Cl)c(OCC(C)C)c(Cl)c1 103183319 CVELKRXEACOVHE-UHFFFAOYSA-N 305.205 4.420 30 1 DIEF C=C(C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C 143189841 KHFRNMOTAQPJPG-QMYADUOMSA-N 302.414 4.227 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@H]31 257546619 SVKMTDSTFGJBCS-ANJXZZHPSA-N 302.458 4.366 30 1 DIEF endogenous,in-man CCCCCCCCCC(=O)CC(=O)Nc1ccnc(F)c1 299871921 ZLSXNEDYIBPLOO-UHFFFAOYSA-N 308.397 4.259 30 1 DIEF C#Cc1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522479 HXHVNLXPINJZJX-QFIPXVFZSA-N 316.400 4.427 30 1 DIEF N#Cc1c(-c2ccc(N3CCCC3)cc2)[nH]c2cccc(F)c12 587636932 PZFQCQPMWBTLNR-UHFFFAOYSA-N 305.356 4.446 30 1 DIEF CCCCCCCCC=C[C@@H](O)[C@@H](O)CCCCCC(=O)O 2356314577 WBZXABQRBWTVNN-SJORKVTESA-N 314.466 4.050 30 1 DIEF C=C1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)[C@H]1CC[C@H](C)CC(=O)O 2356437067 FRFQYWPTZOHVOQ-RDDKANTKSA-N 308.462 4.257 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@@H]1CCOC1=O 14486890 UVPWMWNBXKSSAA-HDHSKVTNSA-N 320.473 4.101 30 1 DIEF CC1=C(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O 14619730 PYQGOKBLFCVMKS-FXAWDEMLSA-N 316.441 4.372 30 1 DIEF biogenic,in-vitro CCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 96923753 DHVKCVCIQREYAY-WOJGMQOQSA-N 319.430 4.415 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(S)ccc3F)nc2c1 587141522 RVOIVYHXLAIYLE-UHFFFAOYSA-N 303.749 4.183 30 1 DIEF CC[C@H](S)[C@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530665 DBPMGQVDXXLQFH-NVGVWMPQSA-N 304.455 4.244 30 1 DIEF CC[C@@H](O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904815 YELMWWBMPNCUFU-QGZVFWFLSA-N 300.785 4.192 30 1 DIEF CC(=NOCON=C(C)c1ccc(C)cc1)c1ccc(C)cc1 2356321029 IMXWELIYUMSSGX-UHFFFAOYSA-N 310.397 4.442 30 1 DIEF C=C1[C@H]2CC(=O)[C@H]3[C@](CC[C@@H]4C(C)(C)CCC[C@]43C)(C2)[C@@H]1O 2356621289 UZNMRHPFFCKMCN-BZKOLOJLSA-N 302.458 4.125 30 1 DIEF CC1(C)CCC[C@]2(C)[C@H](C=Cc3ccoc3)C(CO)=CC(=O)[C@@H]12 2356780453 WXFNTSIVLQOLIB-IMFGXOCKSA-N 314.425 4.243 30 1 DIEF Cc1cccc(N/C=C2\C=C(Br)C=C(Cl)C2=O)c1 100567071 QLNJTCCNGLRHMF-CSKARUKUSA-N 324.605 4.275 30 3 DIEF CCCCCC(=O)/C=C/[C@@H]1O[C@@H]1CCCCCCCC(=O)O 33820444 BJIKXWWZEPAKQC-KGWAOHPJSA-N 310.434 4.275 30 1 DIEF C=C1C(CCO)=CC(=O)[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 96907183 SPVICFWCEKFWAW-BOLBYERCSA-N 302.458 4.293 30 1 DIEF Cc1ccc(Cc2nc3cccc(C#N)c3[nH]2)cc1C(F)(F)F 587095749 TZOFDQKHCCUZJO-UHFFFAOYSA-N 315.298 4.353 30 1 DIEF C#Cc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526076 QUILEYXQWUUDTA-HXUWFJFHSA-N 302.373 4.253 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)CO)[C@@H]2[C@H](O)C1 2356490506 LFURJFUZFIKWSM-NADOGSGZSA-N 304.474 4.085 30 1 DIEF CC(C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356511753 OFGKKCPMCHJJMZ-UHFFFAOYSA-N 323.477 4.397 30 1 DIEF C=CCCCCCCC[C@@H](O)[C@H]1C[C@H](O)[C@H](CCCCC)O1 5783428 ZPHRIOPZYRKRRG-YDZRNGNQSA-N 312.494 4.363 30 1 DIEF C=C1[C@H](OC(=O)C=C(C)C)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 14495823 MZPCWAQWDXGSCO-VKWVAPATSA-N 316.441 4.248 30 1 DIEF endogenous,in-man Cc1ccc2[nH]c(C)c/c(=N\N=C/c3ccc(Cl)cc3)c2c1 33932493 VILOLYTXGVZPFU-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 95912690 MJHWZTRFACWHTA-SCXKDBDSSA-N 306.490 4.476 30 1 DIEF biogenic,in-vitro CC(C)(C)c1ccc2nc(CSc3ccccc3C#N)[nH]c2n1 586965502 ZPQPMXJEHLVMCA-UHFFFAOYSA-N 322.437 4.419 30 1 DIEF Fc1cc(C(F)(F)F)c2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc2c1 587093738 SAGKVJCFDGRNTF-WDSKDSINSA-N 312.188 4.387 30 1 DIEF CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C(C)C)[C@H]2C 2356398104 VZOXRQGMYHJLGM-FMEYXAORSA-N 304.430 4.226 30 1 DIEF C=C[C@](C)(O)[C@@H]1C[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@@]23C)C(=O)O1 2356616152 QOFQWOMFHBNCOY-MWTROVGWSA-N 318.457 4.018 30 1 DIEF Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccccn3)n2c1 95571136 VNFNLHBOQAHXMF-UHFFFAOYSA-N 324.387 4.167 30 3 DIEF CCCCCCCCCCC[C@H]1N[C@H](C(=O)O)CCS1 43393764 RCENGLQVRFFIDQ-GJZGRUSLSA-N 301.496 4.413 30 1 DIEF C=C(C)[C@@H]1CC[C@@]23CC[C@@H](C[C@@H]2[C@@]1(C)CCC(=O)O)[C@@H](CO)C3 14508518 RZZWGRWWEZGAEN-FPMBYBGASA-N 320.473 4.259 30 1 DIEF biogenic C=CCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1 27551864 NEMQLMAOEFAPFW-BJMVGYQFSA-N 324.376 4.165 30 1 DIEF CCOc1ccc(-c2cc(-c3ccsc3)[nH]c(=O)c2C#N)cc1 45261565 UBXKWBSCLURTHA-UHFFFAOYSA-N 322.389 4.041 30 1 DIEF COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(/C=N\O)cc12 72113714 JBVPSEYNEQYJRY-JMIUGGIZSA-N 324.380 4.352 30 1 DIEF C[C@@]1(c2cccc(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587503810 ILIQRWRUPSCWHL-NRFANRHFSA-N 317.388 4.318 30 1 DIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H](C#N)c2ccccc2)N1 962950679 SJGZYFPUVCZGTN-YWMUFLPLSA-N 315.420 4.441 30 1 DIEF N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)ccc2O)cc1 1857567413 SQHYYLBACFQDMW-UHFFFAOYSA-N 314.344 4.183 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC=CC(C)(C)O)COC(=O)[C@@H]12 2356420934 SAIKKQLCXTYHIM-MSOLQXFVSA-N 316.441 4.106 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)[C@H](C1)[C@H]1C[C@@H]3[C@]2(CCC[C@@]3(C)C(=O)O)O1 2356540813 ADCVPVSPVHTOOY-LYLVYEMDSA-N 318.457 4.417 30 1 DIEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](NCc4ccccc4)C3)c2c1 64436420 BQENGMFJJUYDFE-MSOLQXFVSA-N 315.420 4.465 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c2ccccc12 587910407 ZCNMPNARESEMNV-UHFFFAOYSA-N 307.780 4.484 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)C=CC[C@]23C)C1=O 238736199 PMJWWDVGNKJKIT-RBZFPXEDSA-N 314.425 4.305 30 1 DIEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CO 238745025 GJZVHTBMXMBSCQ-SWOJGRPISA-N 308.462 4.259 30 1 DIEF COc1ccc(/C(COc2cccc3ccccc23)=N/O)cc1 473127006 AADIUAJYOMIMFT-CZIZESTLSA-N 307.349 4.106 30 1 DIEF C=CCc1cccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12 587190388 IFFXOCNBAGMLGN-ZDUSSCGKSA-N 303.365 4.303 30 1 DIEF C#CCOc1ccc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)cc1 587563074 CMEDOLQZMLVBLE-UHFFFAOYSA-N 318.710 4.174 30 1 DIEF Cc1ccc(NCc2cc(N3CCCCC3)ccc2C#N)cc1 1911586097 RLMDKSFWAQCGPQ-UHFFFAOYSA-N 305.425 4.469 30 1 DIEF C[C@@H]1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@@]12C 2356393163 BTSFFSVCCBVQFJ-OSTKQRCHSA-N 304.474 4.373 30 1 DIEF CCCCCCC[C@H]1C(=O)C=C[C@H]1OCCCCCC(=O)O 42851344 UWQUWWRSQDPSOK-DOTOQJQBSA-N 310.434 4.132 30 1 DIEF CCCCCCCCCCOc1ccc(CCNC(=N)N)cc1 169321548 SNVFRKBIVZAKRH-UHFFFAOYSA-N 319.493 4.232 30 1 DIEF CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 2356572652 ILEFDVKRZHNRNV-SVZPGXKISA-N 310.437 4.420 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2C(=CC[C@@H]3OC3(C)C)COC(=O)[C@H]12 2356752475 SLBDTTJOIFSXFG-FGTMMUONSA-N 316.441 4.346 30 1 DIEF C[C@@H]1CC=C2C(=O)[C@@H]3O[C@]3(C)CC[C@@H]3O[C@]3(C)CC[C@@]1(C)[C@H]2C 2356799929 PMBNNNXGNLUSDK-DWXMWBGJSA-N 318.457 4.053 30 1 DIEF COc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(=S)N3)c1 13488863 CTTIMHOODJRMMQ-UHFFFAOYSA-N 324.405 4.196 30 1 DIEF C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 28569831 HZJNRURPDVTSAA-UJPCIWJBSA-N 316.485 4.227 30 1 DIEF Cc1c(Cl)c(=O)oc2cc(/N=C/c3ccccc3O)ccc12 299872074 ZVXVWJBUYPVEQG-DJKKODMXSA-N 313.740 4.211 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@H](C)CCC)CC2=O 587468074 HJSHWBCLSFAMDI-BFUOFWGJSA-N 315.413 4.399 30 1 DIEF C#Cc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587480475 KSNPURDEOXUVFH-IBGZPJMESA-N 306.361 4.033 30 1 DIEF C#CCN[C@@H]1CCc2c(OCc3cccc(Cl)c3)cccc21 1857635526 VESJHPOVDBSLSS-GOSISDBHSA-N 311.812 4.129 30 1 DIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356541432 TVNNNAPGBWIBNM-OGFJIONKSA-N 318.501 4.163 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3[C@@](C)(CO)CC(=O)C[C@]32C)C1 2356657567 LETFYNLWBOBTCD-PJACHSRJSA-N 304.474 4.373 30 1 DIEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C\C)[C@H]2C 106081208 ISTBXSFGFOYLTM-UDUSBGEUSA-N 316.441 4.392 30 1 DIEF CCCCCCC[C@H](O)/C=C\[C@H](O)CCCCCCC(=O)O 169622038 GSDSZZZUMHELIE-RMJCYXJZSA-N 314.466 4.050 30 1 DIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(N=[N+]=[N-])c1)O2 587391299 UGOXTYGSQLAZHN-QGZVFWFLSA-N 308.341 4.400 30 1 DIEF C=CCCO[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587525945 UFTDVUDZIJPDQM-UYAOXDASSA-N 312.409 4.025 30 1 DIEF Cc1ccc(C(=O)/C=C\c2nc3ccc(C(C)(C)C)nc3[nH]2)cc1 587966526 VPUFFDWISNHXMX-BENRWUELSA-N 319.408 4.460 30 1 DIEF CC1=CC[C@H](C(C)(C)O)CCC(C)=C[C@H](O)C[C@]2(C)O[C@H]2CC1 2356586704 LCGFWNDZKAVULB-JPLJXNOCSA-N 322.489 4.139 30 1 DIEF CCC1=CC(=O)[C@H](C)[C@H]([C@@H](C)c2ccc(C)cc2C=CCO)O1 2356761702 WXBORBNFASCHJC-AVYPCKFXSA-N 314.425 4.002 30 1 DIEF C#C[C@H](O)CCCCCCC=CC=CC#CCCC[C@H](O)C=C 2356808697 ZBYBSIUFGLWXSW-LEWJYISDSA-N 314.469 4.154 30 1 DIEF Cc1ccccc1NC(=S)N/N=C/c1cccc2ccccc12 73224119 AJHLOBWRQXQZTL-DEDYPNTBSA-N 319.433 4.469 30 1 DIEF C=C1CC[C@H]2O[C@@]2(C)C/C=C2\[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 169369748 VRQFTDZLAVZHMF-PAJRPYKQSA-N 316.441 4.021 30 1 DIEF CC(=O)C1=CC[C@H]2C3=CC[C@@H]4CC=CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 255220265 ITYUAJICTPVCOY-ZIOKJUOMSA-N 312.453 4.211 30 1 DIEF CC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C/C1=C(O)c3ccccc3C1=O)C2 299872726 WQJGEGLCUGEYDZ-NDOHMWHKSA-N 309.409 4.438 30 1 DIEF C=CCc1cccc2[nH]c(-c3ccc(NC(=O)C=C)cc3)nc12 587244008 KSGXDHNBJIAXGT-UHFFFAOYSA-N 303.365 4.083 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(C)c1F 587916110 CLRNDVIJUQMCNI-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF CCCCCCCCCCc1cn(CCCC(=O)OCC)nn1 1772656953 MJGRXJOMYUPVFO-UHFFFAOYSA-N 323.481 4.305 30 1 DIEF C=C1CO[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@]12O 2356419256 LLQFTUZILJEPRG-NMLBUPMWSA-N 318.457 4.077 30 1 DIEF C=C[C@@]1(C)CC2=C(C[C@H]1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 14485486 GGPQVYIBFAAXCB-KVPLUYHFSA-N 302.458 4.435 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@]21C 17003405 ANTWOQSCTZFYJO-TXTPUJOMSA-N 306.490 4.473 30 1 DIEF N#CC[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587531489 KYQZJBHZENHWFE-LJQANCHMSA-N 323.417 4.401 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C=O)cc1F 587914952 GIAJICBQNQRXEL-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C(CO)CCO 2356379273 NBPWWJMJHHMTHU-NBYUQASBSA-N 306.490 4.476 30 1 DIEF C=C(C)[C@@H]1C[C@H]2O[C@H]1C[C@]1(C)O[C@@H]1CCC(C)=CCC[C@@]2(C)O 2356836038 KWKFMUOQTUUORT-XHHHBCLVSA-N 320.473 4.155 30 1 DIEF C=CCOc1cccc(-c2nc(-c3ccccc3CC)n[nH]2)c1 5956803 VPGQEBXSUVCINV-UHFFFAOYSA-N 305.381 4.266 30 1 DIEF C=C1CCC(=O)C(C)(C)[C@@H]1CCc1ccc2c(c1)C(=O)C=CC2=O 13407936 GFDZIJNGYPUQEC-QGZVFWFLSA-N 322.404 4.116 30 1 DIEF biogenic CC(C)C1=CC2=CC[C@@H]3C(C)(C)C[C@H](O)C[C@]3(C)C2=C(O)C1=O 13480874 GMNWTFXPXIHJCL-AGKSTNPPSA-N 316.441 4.097 30 1 DIEF biogenic C#CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13765646 GFGIGWKDEBZVMT-GCSHOIHQSA-N 324.464 4.337 30 1 DIEF CN1[C@H]2CC[C@H]1CC(=NOC1c3ccccc3-c3ccccc31)C2 101992736 KRXCAZPLEGVNIT-HOTGVXAUSA-N 318.420 4.386 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3 238750935 CNFJKVOXPKJCBT-KYMCYIMRSA-N 302.458 4.125 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C)c1Cl 587900893 VZMVJFNTWRSOIY-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C#N)(c2ccccc2C)N1 962940406 AOZXHUGAOQPSGN-VFNWGFHPSA-N 315.420 4.168 30 1 DIEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1C=CC(C)=CCO 2356706489 HGAFUQPTQYWBDD-RAUXBKROSA-N 318.457 4.345 30 1 DIEF C/C(=N\c1nc2ccccc2[nH]1)c1ccc(Br)cc1 66104199 QCULJDJMYNCHGM-LICLKQGHSA-N 314.186 4.466 30 1 DIEF C=CCN(Cc1coc(-c2ccccc2F)n1)C1CCCC1 72180889 UPSMPUCMIRAYLB-UHFFFAOYSA-N 300.377 4.411 30 1 DIEF CCCCCCC[C@H](O)C/C=C/CCC(=O)N1CCCCC1 98083219 MVSMUADAMDWXNS-YOCVDRLZSA-N 309.494 4.447 30 1 DIEF O=C(CCCCCCC[C@@H](O)c1ccc2ccccc2c1)NO 103207141 ZGPKOOYGJPMUTB-GOSISDBHSA-N 315.413 4.109 30 1 DIEF O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 104702159 MPTAZFVQEGHSHB-KTKRTIGZSA-N 317.344 4.377 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](O)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 238780169 UKWPNRLRLOQPFN-IDRWLXGUSA-N 318.457 4.011 30 1 DIEF Nc1cccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c1 299835513 WWLRDWSWQKPQAH-ZDUSSCGKSA-N 311.406 4.277 30 1 DIEF Cc1cc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c(C)n1 586901923 QNQFAWUADZQASP-UHFFFAOYSA-N 313.360 4.235 30 1 DIEF COc1c(F)ccc(F)c1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587133491 YKSHGAZDYLPYAX-UHFFFAOYSA-N 319.698 4.042 30 1 DIEF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C#N 587507871 UKHFKDJFHZPATM-FQEVSTJZSA-N 317.388 4.452 30 1 DIEF CCCCCC[C@@H]1O[C@@H]1C=C[C@H](O)C=CCCCCCC(=O)O 2356328646 DGMXRTMOXTYKIJ-FGTMMUONSA-N 324.461 4.233 30 1 DIEF C=CCCCCC=CC#C[C@@H](O)CCCCCCC(=O)OC 2356527651 FSRPQTYQXGVZDZ-GOSISDBHSA-N 306.446 4.167 30 1 DIEF C=C1[C@H](OC(=O)C=C(C)C)C[C@H](C(C)C)[C@H]2C(=CC)C(=O)C[C@@H]12 2356609788 MZPCWAQWDXGSCO-YNVMFWSZSA-N 316.441 4.248 30 1 DIEF CC(C)C1=CC2=C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]3(C)C2=C(O)C1=O 14442151 QEAIMIKGLGBTSA-QMIHWGKISA-N 316.441 4.097 30 1 DIEF biogenic CCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C 38157506 XQKHDMICHMPMEP-AZUAARDMSA-N 301.498 4.274 30 1 DIEF CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12 49071865 SEVCXVHBUBTDHK-DQIJQRSUSA-N 302.458 4.435 30 1 DIEF CCCCCCCCC[C@H](O)CC(=O)c1c(O)cccc1O 73316189 HEJOJEMDIXLBRW-AWEZNQCLSA-N 308.418 4.172 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2nc1C=O 587903554 TZBYZQLNHYZREZ-UHFFFAOYSA-N 321.763 4.109 30 1 DIEF C[C@@H]1CC[C@@H]2[C@@H](C1)C1=C(OC2(C)C)C(=O)c2ccccc2C1=O 40940019 XGXYVPDICYRPFJ-KCPJHIHWSA-N 310.393 4.181 30 1 DIEF CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1 49777430 VBYQVUKISPYLQE-IBGZPJMESA-N 321.461 4.161 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@H]1O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2=O 238765178 GGPQVYIBFAAXCB-HNBVOPMISA-N 302.458 4.435 30 1 DIEF N#Cc1ccc2c(C(=O)c3nc4ccccc4s3)coc2c1 587279749 QNASLOFQXWBCBX-UHFFFAOYSA-N 304.330 4.145 30 1 DIEF C#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587503474 HBEKLBRHIBSBCW-HXUWFJFHSA-N 320.363 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N(C)C)c(C)c1 587903847 RFYATLOBVAMNQL-UHFFFAOYSA-N 313.828 4.431 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(CO)[C@@H](CC[C@H]12)C3 2356570463 JHDXFOYSDHJKKR-BQKWTINTSA-N 302.458 4.127 30 1 DIEF C=C1CC[C@H](O)C(C)=CC[C@@H]2[C@@H]1C[C@@]2(C)C[C@H](O)C=C(C)C 2356626938 QEFUIYPZZDZRMH-LTFPLMDUSA-N 304.474 4.393 30 1 DIEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1C=CC(C)=CCO 2356706487 HGAFUQPTQYWBDD-PIKOESSRSA-N 318.457 4.345 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@]3(O)C(C)(C)CC[C@H](O)[C@]3(C)[C@@H]2CC1 27855729 MCDCRJGLZBKTID-XIHRTOKZSA-N 304.474 4.227 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=C[C@H](O)OC1=O 33830317 RNPDONJEBKWTIQ-MIALQEHNSA-N 318.457 4.367 30 1 DIEF biogenic,in-vitro Clc1ccc(/C=N\Nc2nc(Cl)nc3ccccc23)cc1 35125589 JMOVBXPAWPPNLK-NVMNQCDNSA-N 317.179 4.383 30 1 DIEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@@]2(O)OCC3=C2CC[C@@H](C)[C@]3(C)CC1 40747353 OGWUAOXLICPHRC-QVNAMRPASA-N 318.457 4.116 30 1 DIEF N#Cc1ccccc1-c1nc(-c2ccc(Br)cc2)c[nH]1 64549655 AEOKACDFDSLENU-UHFFFAOYSA-N 324.181 4.378 30 1 DIEF C=C1[C@@H](OC(=O)C=C(C)C)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 85887394 MZPCWAQWDXGSCO-LQEINEGJSA-N 316.441 4.248 30 1 DIEF in-man C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(CO)(CO)CCC[C@]23C)C1 85946292 QBGHXJAZGAZOIE-ZSYWTGECSA-N 304.474 4.086 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12 153705066 SAIKKQLCXTYHIM-XEDSIKSMSA-N 316.441 4.106 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O 238781327 WCYYIFXENZTEHA-IRHWCKDSSA-N 318.457 4.019 30 1 DIEF CCCCCCCCC[C@@H](O)C#CC#C[C@@H](O)CCCCC 473130342 KNHYNYZDPIGDIH-VQTJNVASSA-N 306.490 4.436 30 1 DIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)c(C)c1)CC2=O 587470340 SHLXYIHDIAKEMW-LJQANCHMSA-N 321.376 4.231 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnn(C)c2)cc1 587906859 WJMGAQDHQFJBIN-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF Cc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(C)c3)C2=O)c1 1857636159 ZKCYAHYKCCDYMH-ZIOPAAQOSA-N 317.432 4.285 30 1 DIEF C[C@]12CC(=CO)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356318300 DKCLFTBKKHWBQS-XWEKQSDMSA-N 318.457 4.011 30 1 DIEF C=C(C)[C@H]1CCC(=C)[C@H](OC(C)=O)CCC(=C)[C@@H](OC(C)=O)C1 15255504 VCCQYOUFYQWLLH-OTWHNJEPSA-N 320.429 4.119 30 1 DIEF CCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O 44431224 ODUKHCYCXKLGBB-JKSUJKDBSA-N 304.386 4.144 30 1 DIEF N#CC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509044 WZHHTKCYPYVWGH-OAQYLSRUSA-N 317.388 4.340 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CC2)s1 587921280 ZDBZCSULWTUELY-UHFFFAOYSA-N 316.809 4.403 30 1 DIEF C=C(CO)[C@H](O)CCC(C)=CCCC(C)=CCCC(C)=CCO 2356674810 VFIAQLHHYUJOJN-HXUWFJFHSA-N 322.489 4.068 30 1 DIEF O=C1/C(=C/c2ccncc2)[C@@H](c2ccccc2)Oc2ccccc21 6393126 YQBABXZFWNTIHJ-JOIYNNFJSA-N 313.356 4.482 30 1 DIEF Fc1cc(F)cc(/C=N/Oc2cccc(C(F)(F)F)c2)c1 13611075 FZDCWARQSAFTAV-DNTJNYDQSA-N 301.214 4.397 30 1 DIEF C[C@H](C/C=C/C#CC(C)(C)C(N)=O)Cc1cccc2ccccc12 29544524 WPXYOBQAFOKMIW-LAQIPUCWSA-N 319.448 4.480 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2C[C@@H]1O 103227553 BXDBZZUQTQKCEI-QTGPRJIVSA-N 304.474 4.083 30 1 DIEF CC(C)=CCOc1ccc(C(=O)/C=C/c2cccnc2)c(O)c1 140451687 MGPOTASDKNSJMS-VMPITWQZSA-N 309.365 4.028 30 1 DIEF Cc1ccc2c(c1C(=O)C[C@H]1C[C@@H]1C)C(=O)C(=O)C(C(C)C)=C2 238734916 TUEMIKSAUYUUDK-GXTWGEPZSA-N 310.393 4.029 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@@H]1C[C@@H]1CN2 587911155 LKEIZDYGLWWUHJ-GDBMZVCRSA-N 309.796 4.277 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(C=O)c1F 587915196 KJJONCCHJJCICD-UHFFFAOYSA-N 302.732 4.008 30 1 DIEF O=C(c1ccccc1)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953626 NVLYKJONHONAGK-UHFFFAOYSA-N 322.367 4.194 30 1 DIEF C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@H]2C=C(C)CC[C@H]1O 2356400179 SLUDROBUTDEEIP-MOPGFXCFSA-N 316.441 4.392 30 1 DIEF CC1(C)C=Cc2cc(C(=O)C=Cc3ccccc3)c(O)cc2O1 2356470816 KVXNRZVPNCKCNO-UHFFFAOYSA-N 306.361 4.473 30 1 DIEF C=CCSc1ncccc1C(=O)NC1CCCCCCC1 3045925 YRFQWUGTQUMYSQ-UHFFFAOYSA-N 304.459 4.202 30 1 DIEF N#CC(C#N)/N=N/c1ccc(-c2nc3ccccc3s2)cc1 6040856 CUHBWQRUDZZJAX-QZQOTICOSA-N 303.350 4.463 30 1 DIEF CC1(C)OC(=O)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21 13491411 PKVIKTBQZZTING-UHFFFAOYSA-N 314.291 4.301 30 1 DIEF C[C@@H](/N=C(\S)Nc1ccc(N2CCCCC2)nc1)C(C)(C)C 13600650 STJRFCMVSHNBEV-CYBMUJFWSA-N 320.506 4.204 30 1 DIEF CC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F 14971092 DKFPXJJEONKADI-UHFFFAOYSA-N 304.336 4.408 30 1 DIEF C=C1C(=O)c2cc(Br)ccc2O[C@H]1c1ccccc1 26017078 QDIAKWPPWWJJPB-MRXNPFEDSA-N 315.166 4.322 30 1 DIEF C=CCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C 29475514 OWHUGHCTUQUKOX-UHFFFAOYSA-N 311.410 4.123 30 1 DIEF CC1=C(C)C(=O)C(CCCCCCCCCCO)=C(C)C1=O 58591350 UQLZBRVPQAIQGR-UHFFFAOYSA-N 306.446 4.294 30 1 DIEF COc1ccc(-c2csc(N/N=C3/CC[C@H](C)C3)n2)cc1 59043300 AUNJTYBMTJVVLH-AFSRSGBESA-N 301.415 4.407 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@H]21)[C@@]1(C)O[C@H]31 104376079 SVKMTDSTFGJBCS-GASSIZIJSA-N 302.458 4.366 30 1 DIEF in-man COc1ccc(Cl)cc1C#Cc1cnc(-c2ccccc2)nc1 587908517 ZCKDGEAIACKGSV-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1 587962305 XCYFREDBJRERCD-KBPBESRZSA-N 307.784 4.434 30 1 DIEF C[C@H]1C(=O)C[C@@]2(C)[C@@H](CC[C@@H]3O[C@@]32C)[C@]1(C)CCc1ccoc1 35028861 GTOUZPGAOUMCHY-YHBMAJSFSA-N 316.441 4.401 30 1 DIEF CC1=C2CC(C)(C)CCC(=O)[C@@H](C)C[C@@H]3C[C@H](C)C[C@]3(O2)C1=O 96928248 LNKNNGAWFJNVNV-FCMVICDYSA-N 318.457 4.450 30 1 DIEF O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2)NO 101666122 ONPVMOALGKWBBR-LGBHXNNWSA-N 319.832 4.074 30 1 DIEF CC#CCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817284 BGQFVBMMHJIBEH-BZNIZROVSA-N 324.237 4.357 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2cc(F)ccc12 587917985 XUBRTRMDGQKVPC-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF CC(=O)O[C@H](C)CCCCC=CC#CC#CC=CC=CCl 2356441406 PWMZDYHHBKGSKS-QGZVFWFLSA-N 304.817 4.370 30 1 DIEF Cc1coc2c1[C@H](C(=O)C(C)C)[C@]1(C)C(=CCC[C@@H]1C)C2=O 2356780235 PYPZEDQQBAVKFJ-HGQUKEQDSA-N 300.398 4.456 30 1 DIEF C=C[C@@]1(C)C[C@H]2CC[C@]3(C)C(C)=CC(=O)C[C@H]3[C@]2(C)C[C@@H]1O 5757613 VAINSGCEOCFOIZ-UNLOAFCFSA-N 302.458 4.291 30 1 DIEF Clc1cccc(Cl)c1/C=N/Nc1cnc2ccccc2n1 103258059 JBZQUMPGGDQOCR-UFWORHAWSA-N 317.179 4.383 30 1 DIEF C[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O)[C@H]3O[C@]32C)[C@@]1(C)CCc1ccoc1 238753809 ULXIIKXFUKQSBU-UCWRTCFCSA-N 318.457 4.193 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@]2(O)[C@H](O)C[C@@H]1C3 238775634 YPRNWLKNXXWTQI-DHLLDYARSA-N 304.474 4.061 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C=O)c1 587904770 WSNDKGRKFKESPY-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2nccn2c1 587912356 FOBFHZGPOPOUSO-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc(F)cc(F)c1F 587914643 APGQVHIPFVXNBJ-UHFFFAOYSA-N 310.702 4.360 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCO 2356380783 QSQOTWULYOYGRR-AJYBTWMASA-N 306.490 4.475 30 1 DIEF C[C@H]1N=C[C@]23CC[C@H]4[C@@H](C=CC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356588892 LLZGZIXVEYHIKS-FSHQYNQFSA-N 309.453 4.364 30 1 DIEF CCC=CC[C@@H]1O[C@@H]1C=CC(=O)CCCCCCCC(=O)O 2356781957 CDAFZIZCSMXWHY-DLBZAZTESA-N 308.418 4.051 30 1 DIEF CC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 3977751 ISMVMNHPEDSOTR-TXDMSJPOSA-N 300.442 4.478 30 3 DIEF biogenic,world COc1cccc(/C=C2\CCCc3ccccc3C2=O)c1OC 26840341 PFTRDVNRROCSQC-FYWRMAATSA-N 308.377 4.306 30 1 DIEF COc1ccc(Cl)cc1C#Cc1oc2ccc(F)cc2c1O 587917967 XGKGRBDLJMRALE-UHFFFAOYSA-N 316.715 4.339 30 1 DIEF CCCCO/N=C1\C[C@H](C)C[C@@H]2O/C(=C\CC(C)C)[C@](C)(O)[C@H]12 653732519 RVXGWADQAQAQDN-PRDKIUBDSA-N 323.477 4.285 30 1 DIEF CC=C(C)C(=O)C[C@H]1[C@]2(C)CCCC(C)(C)[C@@]2(O)CC[C@@]1(C)O 2356374776 GCFLWOHNWFXNSV-FFGOWVMKSA-N 322.489 4.020 30 1 DIEF CCCCCC[C@H](O)C=CC=CC(=O)CCCCCC(=O)O 2356441485 UXYFUYRKYUHZOH-INIZCTEOSA-N 310.434 4.034 30 1 DIEF C=C(CO)[C@@H](O)CCC(C)=CCCC(C)=CCCC(C)=CCO 2356674809 VFIAQLHHYUJOJN-FQEVSTJZSA-N 322.489 4.068 30 1 DIEF COc1cccc(/C=C/C(=O)c2ccccc2Br)c1 5128713 JVLWZAOQZVSKPV-MDZDMXLPSA-N 317.182 4.354 30 1 DIEF O=C1C=C(Oc2ccccc2)C(=O)c2cc3ccccc3cc21 29041072 SNFGSUFKGZIGPH-UHFFFAOYSA-N 300.313 4.182 30 1 DIEF CCCCCCCCCCC[C@H]1N[C@@H](C(=O)O)CCS1 43393770 RCENGLQVRFFIDQ-CABCVRRESA-N 301.496 4.413 30 1 DIEF COc1ccc(CN(CC#N)Cc2ccc3ccccc3c2)cc1 45298659 ZBMNTOQEGGMFLW-UHFFFAOYSA-N 316.404 4.374 30 1 DIEF CCCCCCCC[C@@](C)(O)CCc1oc(=O)c(C)c(O)c1C 49784456 OKYQFMPKSWEJRJ-LJQANCHMSA-N 324.461 4.396 30 1 DIEF C=CC(=C)CC(=O)[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 95912183 LLFVYKSZMYVXBD-GNBUJSLZSA-N 302.458 4.457 30 1 DIEF biogenic,in-vitro O=CCCC[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587525202 QRVBBQKVFCAHBL-FQEVSTJZSA-N 312.409 4.049 30 1 DIEF COc1cc(C)c(C#Cc2cc(Cl)ccc2OC)cc1C 587900259 JSSBKTPTQNHISX-UHFFFAOYSA-N 300.785 4.374 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@]3(C)CCC[C@](C)(CO)[C@@H]3C[C@H]3O[C@@]32C1 2356449239 GOKSQQGHNNTJNT-RCGQGYBOSA-N 304.474 4.325 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]2(O)C1 238764713 MHLUYFQRMRBWBH-ZHAUUAPESA-N 306.490 4.307 30 1 DIEF N#Cc1cccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12 587023562 MEBWRZDPIWGJOH-UHFFFAOYSA-N 302.362 4.225 30 1 DIEF C=CC[C@@]1(C2CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815677 ONWWPEBDDITXOA-QFYYESIMSA-N 324.237 4.304 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cc(C)[nH]n2)c1 587905540 YTQWWHSNQFZMBX-UHFFFAOYSA-N 322.795 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(F)cnc2c1 587917478 KRSNLNAVZVXCOF-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]23C)C1 2356463875 PTLKPRQMWFHWQX-JGFIGGHZSA-N 304.474 4.083 30 1 DIEF CCCCCCC[C@@H](C)CCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356529487 IIUKADSRGRMDQJ-HUUCEWRRSA-N 323.477 4.395 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC(C)=CCCC(C)=CC[C@H]12 2356587813 YOAADYNXXZGBQN-XSYGEPLQSA-N 316.441 4.489 30 1 DIEF C=C[C@@H]1C[C@@H](Cc2ccc(OC)c(O)c2)c2c(O)ccc(C)c21 3975279 STCPYLXDQKLKOB-HUUCEWRRSA-N 310.393 4.414 30 1 DIEF biogenic CCCCCC(=O)/C=C/[C@H]1O[C@H]1CCCCCCCC(=O)O 33820441 BJIKXWWZEPAKQC-LHMZYYNSSA-N 310.434 4.275 30 1 DIEF Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)c1 95873092 VPRXHCBUPYMFPV-QGZVFWFLSA-N 321.424 4.227 30 1 DIEF COc1cc(CC/C=C\C(=O)CCc2ccccc2)ccc1O 141714740 NOHMOWQGVDSLNY-POHAHGRESA-N 310.393 4.092 30 1 DIEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](C[C@@H](O)[C@]3(C)C(C)=C(O)C(=O)C[C@H]23)C1 238749967 XCWHILSPPMJDID-RLYCNOAYSA-N 318.457 4.177 30 1 DIEF C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 253639742 QIMSMVYRWNZWBL-XSEPRYCASA-N 300.442 4.045 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)CO2 587908675 GGOXRCRPODNCCD-UHFFFAOYSA-N 312.796 4.418 30 1 DIEF C[C@]1(c2ccc(C#N)s2)c2c(F)cccc2C[C@H]2CCCN21 963087665 DIKHTASQUCOJGH-ACJLOTCBSA-N 312.413 4.043 30 1 DIEF Oc1cccc(/C=N\N(Cc2ccccc2)c2ccccc2)c1 13143560 GAKKRBBXFRSTSG-QNGOZBTKSA-N 302.377 4.433 30 1 DIEF CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c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c1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)ccc1O 587188633 RZDDQOMVVAZXMN-UHFFFAOYSA-N 304.136 4.114 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)nc2[nH]ccc12 587911579 WEIIITVEKHHIPS-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2cnccc2c1 587917792 QSEPUUCXAPGFPY-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@](O)(C1)[C@@H](O)C[C@@H]1C(C)(C)CCC[C@]12C 685935667 MHLUYFQRMRBWBH-CWQWKTJFSA-N 306.490 4.307 30 1 DIEF biogenic,in-vitro C=CC(C)=CC[C@@H]1C(=C)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C 2356608187 HLOCMMHCYCJIHS-UIXUWTQFSA-N 302.458 4.457 30 1 DIEF O/N=C1C(=C\c2ccccc2)\CCC[C@H]\1[C@@H](NO)c1ccccc1 102959464 ZRUMPUDVEPDHPW-HSLKXDRISA-N 322.408 4.420 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O 138053076 KKUYFJMPBSOTQV-ZRRDLDSMSA-N 304.474 4.227 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)CC(=O)C(C)=C[C@H](O)[C@@H]3[C@H]12 238780679 RUNPGTSPOKHSDD-UMBUOUCESA-N 302.458 4.291 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 238788285 TYZZCGAADDLUNS-ZAAXVRCTSA-N 316.441 4.228 30 1 DIEF Cc1cc(=NN=Cc2ccc(Cl)cc2)c2cccc(C)c2[nH]1 253782686 TVWWIDHKBMYHDW-UHFFFAOYSA-N 309.800 4.373 30 1 DIEF C=C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21CO 255227557 LPXBEBAANZZYRB-GXZVXFIFSA-N 312.453 4.069 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CC[C@H](C)N)cc1 587905999 ONSMBLVYWFJQOP-AWEZNQCLSA-N 313.828 4.028 30 1 DIEF CCCCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N 1857752603 FDXOJRILQYEOOD-UHFFFAOYSA-N 323.396 4.165 30 1 DIEF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC(=O)[C@]2(C)O[C@@H]2CC1 2356438997 BAYZMDRQKPFVTM-XLSIIYIISA-N 320.473 4.037 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CC(=O)OC1 2356472671 FFMBCNCKQXNLJE-XFQXTVEOSA-N 314.425 4.004 30 1 DIEF CCCCCCCCC[C@@H]1C[C@H](O)[C@@H](Cc2ccccc2)N1 2356495615 XLKWRWSHETWXQX-AQNXPRMDSA-N 303.490 4.461 30 1 DIEF CC(C)CCCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356681162 IVJNBOONAUPJCT-OAHLLOKOSA-N 323.477 4.395 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=CC[C@H](C)[C@@](C)(CC1)[C@H]2C=O 2356703719 QQJPKWMYESOJFA-UBVLKLFISA-N 316.441 4.021 30 1 DIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 299872514 JGMOKGBVKVMRFX-ZVZGYBOSSA-N 312.453 4.500 30 3 DIEF in-man CC1=CC[C@]2(C)CC(=O)[C@]3(C)C(=O)C=C(C(C)C)[C@@H]3[C@H]2CC1 5964446 YMLNTLFXDUFSQM-XLNTUCKNSA-N 300.442 4.500 30 1 DIEF biogenic CC[C@@]1(C)OC(S)=Nc2ccc(-c3ccc(C#N)n3C)cc21 13652889 OZHNXRYXILKKOW-QGZVFWFLSA-N 311.410 4.136 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\O 27431483 WNJVMVZIGIACNN-YLQYUMLSSA-N 303.446 4.140 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(CO)C(=O)O)[C@@H]2CC[C@@H]1C3 238776071 DQKIEUZHDCNMOJ-RBLKCTMESA-N 318.457 4.013 30 1 DIEF biogenic COc1ccccc1C(=O)/C=C/c1ccncc1C(F)(F)F 473100518 HXJMWQHSXUKHPQ-VOTSOKGWSA-N 307.271 4.005 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(CNC2CC2)cs1 587918791 JEGHNMZMONKLLY-UHFFFAOYSA-N 317.841 4.062 30 1 DIEF C=C[C@]1(C)C=C2C(=O)c3c(NC=O)cccc3C(C)(C)[C@@H]2CC1 15217366 XZRPXEKKESPHHS-VLIAUNLRSA-N 309.409 4.258 30 1 DIEF biogenic C=C1CCC[C@H]2[C@@](C)(C/C=C(/CO)CCO)[C@@H](C)CC[C@@]12C 29398307 NBPWWJMJHHMTHU-ZAYDDQNBSA-N 306.490 4.476 30 1 DIEF C=CCc1cc(O)cc2c1O[C@H](c1ccc(Cl)cc1)CC2=O 40866629 BCLGCYYTMYVNDF-KRWDZBQOSA-N 314.768 4.481 30 1 DIEF COc1cccc(-c2csc(N/N=C/c3cccs3)n2)c1 58541837 ZKQXGPZMKWSRLU-CXUHLZMHSA-N 315.423 4.326 30 1 DIEF CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccc(C#N)c1 72127818 OIRVUCBYEYWFLP-UHFFFAOYSA-N 318.376 4.178 30 1 DIEF Oc1oc(-c2cccc3ccccc23)nc1/C=N/c1cccnc1 103537884 FDOMDUSKQNGEEI-CIAFOILYSA-N 315.332 4.346 30 1 DIEF C=C/C(C)=C\C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)C[C@H](O)C[C@]12C 238755705 USNLWGSHMJHWQY-MXJDMVJCSA-N 318.457 4.343 30 1 DIEF CCOc1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1C 587778110 JGIJNJPRPFUEOP-UHFFFAOYSA-N 311.772 4.462 30 1 DIEF CC1(C)C=Cc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2O1 2356764688 CLUHKBJNLKADHQ-UHFFFAOYSA-N 322.360 4.178 30 1 DIEF C=C(C)[C@H]1Cc2c(OC)cc(CCc3ccc(OC)cc3)cc2O1 14824714 SKPAJAFKEWWMTJ-LJQANCHMSA-N 324.420 4.369 30 1 DIEF biogenic O=C(CCCCCc1ccc(-c2ccccc2)cc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biogenic C=C(CO)[C@H]1CC[C@H]2[C@H](C1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C 238789599 YHEGFONVCRIXBM-QPZGHMISSA-N 304.474 4.373 30 1 DIEF N#Cc1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2cc1C(F)(F)F 587093713 RKTKVSZMXCTUEI-XPUUQOCRSA-N 319.208 4.119 30 1 DIEF N#Cc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)cc1F 587144531 NYBUVIQMBGIDRG-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF CCCCCCCC1=C[C@](O)(C(=O)CCCCCC)OC1=O 1911574990 NAZSXQGQWGMPPM-GOSISDBHSA-N 310.434 4.058 30 1 DIEF C=C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(F)cc4[C@H]3CC[C@@]21C 13651792 MOCNWSDADFHRAW-BKRJIHRRSA-N 316.416 4.305 30 1 DIEF C#CC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13765641 GFGIGWKDEBZVMT-LIMDRZENSA-N 324.464 4.337 30 1 DIEF C=C(C)[C@@H]1O[C@H]1c1c(OCC=C(C)C)ccc2ccc(=O)oc12 15251237 JPRAVYZSPBYWTM-HKUYNNGSSA-N 312.365 4.154 30 1 DIEF biogenic C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2CC[C@H](O)[C@@]32CO2)C1 35823810 DNWOEBSKFPAKBW-DTMQFJJTSA-N 304.474 4.325 30 1 DIEF biogenic,in-vitro C=C(C)n1c(=O)n(C(=O)[C@@H](CC)c2ccccc2)c2ccccc21 103216694 NKGOVHQYTPMJKV-INIZCTEOSA-N 320.392 4.128 30 1 DIEF CCCCCCCCCOc1ccc(F)c(-c2nnn[nH]2)c1F 299828650 RELWUQDJPUGOHR-UHFFFAOYSA-N 324.375 4.274 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587189181 ZATCWEDUCIDACW-VIFPVBQESA-N 316.286 4.271 30 1 DIEF CC(C)(C)C(=O)Nc1cccc(-c2nc3cccc(C#N)c3[nH]2)c1 587242108 PFZZDEIDZFIBFT-UHFFFAOYSA-N 318.380 4.086 30 1 DIEF C=CCn1cccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587471219 OXAXPWHFDPHNTA-SFHVURJKSA-N 311.381 4.039 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnco2)cc1 587906612 NSETZEYEFHQZEX-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@H](C)CC[C@@]12O 2356685971 NEQJTNSFHXSDMD-MPRNQXESSA-N 302.458 4.291 30 1 DIEF CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C#N)c3c2C1 13741697 YNVHOSVITIKRBS-HNNXBMFYSA-N 313.420 4.158 30 1 DIEF C=CC[C@@H](Nc1ccc(N2CCOCC2)cc1)C1CCCCC1 103167519 MZPYOPPPHZKHLN-HXUWFJFHSA-N 314.473 4.460 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CCC1=CCOC1=O 238779494 OQZXVVURTMKJKG-XLSPSMHOSA-N 318.457 4.019 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CC=C[C@@](C)(O)CCC=C(C)CC[C@@H]12 253685699 ZTULQXRZMLCWON-BJLQDIEVSA-N 316.441 4.248 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc2c1 587160486 CPEFYKHATIPMOO-OLZOCXBDSA-N 311.747 4.498 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1C1CCCC1 587903496 HKWOYIZCNISJFG-UHFFFAOYSA-N 300.789 4.129 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)C[C@@H](O)C=C(C)C 2356434884 IKXIVNZTCBGGLZ-QDWVOHSCSA-N 304.474 4.083 30 1 DIEF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)[C@H](C)CC[C@H]3O[C@@]31C2=O 2356499958 LWQRADWYAZHRDL-GLUGTNLDSA-N 318.413 4.072 30 1 DIEF C=C[C@](C)(O)C[C@H](O)C=C(C)CCC=C(C)C[C@@H](O)C=C(C)C 2356604532 YLZJACPBIZCWRA-ZCNNSNEGSA-N 322.489 4.064 30 1 DIEF N#Cc1ccc(-c2nc3c(Cl)c4ncccc4cc3[nH]2)cc1 142793840 PHFCKAPOUYYANJ-UHFFFAOYSA-N 304.740 4.303 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)CC(=O)C[C@@]3(C)[C@@H]2C[C@@H]1O 238730663 SHQODQUJXFCRSZ-VROUVPMXSA-N 302.458 4.291 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@@H](O)[C@]3(C)[C@H]2CC1 238771826 VSBFKAAGKLFVGQ-FPMBYBGASA-N 304.474 4.083 30 1 DIEF N#Cc1c(-c2ccccc2OC(F)F)[nH]c2cc(F)ccc12 587634351 VPFMDCDEZCFIMZ-UHFFFAOYSA-N 302.255 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c([N+](=O)[O-])cc1C 587915943 XIIXJBAQRTXAGT-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF Fc1cc(C(F)(F)F)c2[nH]c(C#Cc3ccccc3)nc2c1 587953220 GCHTYTGKMXTQPC-UHFFFAOYSA-N 304.246 4.121 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1OC(=O)C=C1C 2356438586 KYUNUNFBPZMSAD-QRXRQMIZSA-N 318.457 4.018 30 1 DIEF CSc1nsc(C/C=N/c2ccc(Cl)cc2)c1C#N 1390900 GLAHZTQWARGZCO-FRKPEAEDSA-N 307.831 4.335 30 1 DIEF CCCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S 96914007 GPMOBDZTUHTHGD-RQZCQDPDSA-N 305.403 4.450 30 1 DIEF CC(C)=CCC1=C2N[C@H]3CCCC[C@@H]3N=C2c2ccccc2C1=O 101072918 ZZLNJDKCJXDXLO-ROUUACIJSA-N 320.436 4.197 30 1 DIEF COc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2S)cc1 104696703 QFVQXDYUZIXUKU-XDHOZWIPSA-N 323.421 4.229 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@@H]2CC[C@H]1C3 473133370 YXUUMMCRJVEJDN-HRYJEPKJSA-N 316.441 4.385 30 1 DIEF N#Cc1c(Cl)nc(N2CCCCC2)c(C#N)c1-c1ccccc1 58568318 NTRONXYCBZGXQE-UHFFFAOYSA-N 322.799 4.136 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@H](CC[C@H]21)[C@H](CO)C3 72320054 ACXLVKYMISNUFD-APPYSEGRSA-N 304.474 4.207 30 1 DIEF in-man C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O 222545966 BXDBZZUQTQKCEI-HZLBELHRSA-N 304.474 4.083 30 1 DIEF C=C1CCC[C@@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@H](O)C2=O 238746968 VXHXPUWLVSAWNZ-VIOYVUSUSA-N 302.458 4.435 30 1 DIEF CCC[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2O 253695099 YUAOGPIMAPNIIB-NADOGSGZSA-N 302.458 4.269 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc([N+](=O)[O-])c(C)c1 587897966 CCBHKTQMZNAZMT-UHFFFAOYSA-N 315.756 4.159 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C(=O)O)c1 587904239 GBNNEYYNFVXINC-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(C#N)ccc12 587911417 SHGJKODKNAKCFL-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF CC(C)=C1C=C2C(=O)C[C@@H]3[C@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 2356789879 DVLOHIXQSQOMSK-LMCOJAPRSA-N 302.458 4.437 30 1 DIEF O=C1C(O)=Cc2c(O)ccc3ccc(-c4ccc(O)cc4)c1c23 14504328 SLQUEVUADAIAHX-UHFFFAOYSA-N 304.301 4.013 30 1 DIEF biogenic COc1cccc2c(N/N=C\c3cccc(Cl)c3)ccnc12 64608295 QKVAWFINCRPSKG-JAIQZWGSSA-N 311.772 4.343 30 1 DIEF COc1ccc2c(N/N=C\c3ccccc3Cl)ccnc2c1 64608400 YNVWMRQRXMPJCS-JAIQZWGSSA-N 311.772 4.343 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 85910957 TWQIAJPCUCIDQX-QSQZVVNTSA-N 316.441 4.385 30 1 DIEF in-man N#Cc1c(F)c(F)c(Nc2ccc(Cl)cc2)c(C#N)c1F 96909243 BMOAAVJDUXZCOZ-UHFFFAOYSA-N 307.662 4.244 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@](C)(O1)C(=O)C[C@H]1C(C)(C)C(=O)CC[C@@]12C 138394041 CNPYFRQWRZBIEN-QPDGGIQXSA-N 318.457 4.101 30 1 DIEF C#C[C@@H](O)CCCCCCC=CC=CC#CCCC[C@@H](O)C=C 2356808699 ZBYBSIUFGLWXSW-RTWAWAEBSA-N 314.469 4.154 30 1 DIEF O=C1C=C(c2cc(Cl)cc(Cl)c2)c2ccccc2C1=O 13862811 UFYANOOIIMVQHJ-UHFFFAOYSA-N 303.144 4.191 30 1 DIEF C=C1CC[C@]2(C)CCC3=C(C)C(=O)O[C@H](C[C@@H](C)CC(=O)C1)[C@@H]32 14619273 NWJFACOHEKJWOZ-DOFJYSBOSA-N 316.441 4.370 30 1 DIEF biogenic CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 103520541 RBYQOCSLRPUILT-KAKMCVKYSA-N 311.381 4.058 30 1 DIEF C=CCCSC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 145360441 QKGNLXOBZKUVAA-IDHOSRKCSA-N 324.486 4.291 30 1 DIEF C[C@@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587188444 RCEMMXBHTHWBLN-LBPRGKRZSA-N 319.364 4.018 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc[nH]c1-c1ccccc1 587912368 MSERZKNNUWNUQD-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF C=CC(C)(C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587954089 BQUHKDDFTAINBM-UHFFFAOYSA-N 305.250 4.076 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C(=CC=CC(C)(C)O)COC(=O)[C@@H]12 2356420936 SAIKKQLCXTYHIM-ROUUACIJSA-N 316.441 4.106 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@@](C)(O)CCC=C(C)CC[C@@H]12 2356647937 ZTULQXRZMLCWON-NSHGMRRFSA-N 316.441 4.248 30 1 DIEF Oc1ccccc1/C=N/[C@H](c1ccccc1)[C@@H](O)c1ccccc1 17824461 BCYPKVNJMLMPFO-IXHNDJBVSA-N 317.388 4.286 30 1 DIEF Cc1ccc(N/N=C(\C#N)C(=O)c2oc3ccccc3c2C)cc1 49111487 PWXWPDHKVMFLBQ-CJLVFECKSA-N 317.348 4.224 30 1 DIEF CCCc1c(O)ccc2c1O[C@@H](C(C)(C)CCC#N)CC2=O 587469284 MWKCLWKEJNNHGK-MRXNPFEDSA-N 301.386 4.008 30 1 DIEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccc(F)c(Cl)c12 587631796 UVFIQZMHTXCWAS-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF CC[C@H](NC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906195 UMEKIAPWPNRSPZ-SFHVURJKSA-N 313.828 4.419 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(N)ccc2c1 587908183 VJSYBZVMHDYTRD-UHFFFAOYSA-N 307.780 4.484 30 1 DIEF Oc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1 1857646976 ZJDNVCHCHHQZFO-FYJGNVAPSA-N 319.360 4.427 30 1 DIEF CC(C)C1=CC(=O)[C@]2(CC1)OC(=O)C[C@H]1C(C)(C)CCC[C@]12C 2356800246 PWGPYEWJCFZVSC-BEVDRBHNSA-N 318.457 4.450 30 1 DIEF C=CCCSC[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 28110691 QKGNLXOBZKUVAA-CUEQRXHNSA-N 324.486 4.291 30 1 DIEF C=C(C)CCC[C@@H](C)[C@@H]1CC[C@](C)(O)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 85601159 CWHYXYYGRJHIHO-BGTOTAHLSA-N 306.490 4.473 30 1 DIEF CC1=C(O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 85885349 ADTIOZCGXFZGDH-FDARSICLSA-N 300.398 4.321 30 1 DIEF CC(C)=CCN(CC#Cc1ccccc1)[C@H](CO)c1ccccc1 95771676 YMVNXNPARPKJQW-JOCHJYFZSA-N 319.448 4.040 30 1 DIEF CC1=C2CC(C)(C)CCC(=O)[C@H](C)C[C@@H]3C[C@H](C)C[C@]3(O2)C1=O 96928250 LNKNNGAWFJNVNV-RXIQLXCPSA-N 318.457 4.450 30 1 DIEF CCCCCCCCCCCC[C@H](O)[C@@H](O)CCCC(=O)O 102183423 VAAGTTZMSIIGFU-IRXDYDNUSA-N 316.482 4.274 30 1 DIEF CC(C)Sc1sc(C(=O)O)c(-c2ccc(O)cc2)c1C#N 169329700 KJWTWDKARFFWKD-UHFFFAOYSA-N 319.407 4.191 30 1 DIEF Fc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901871 QBKKTIJARJBDND-UHFFFAOYSA-N 302.308 4.362 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2c(C=O)c[nH]c12 587911752 PTKZQTVRBAYOML-UHFFFAOYSA-N 323.779 4.351 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2ccc(Cl)cn2n1 587912250 JLALXUWKVVVDIL-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF C=C1[C@H](OC(=O)C(C)=CC)C[C@H](C(C)C)[C@H]2C(=CC)C(=O)C[C@@H]12 2356521877 PGPPNCWYWQGYAU-UKBAYJJMSA-N 316.441 4.248 30 1 DIEF CCCCCCCC[C@H]1C[N@]1S(=O)(=O)c1ccc(C)cc1 2356610160 FSGHEMOHOMKHDK-WMZOPIPTSA-N 309.475 4.119 30 1 DIEF C[C@@H]1CC[C@@H]2O[C@]2(C)[C@@]1(C)CCc1ccc2c(c1)C(=O)C=CC2=O 13407905 YVSLWOTWASHOAO-VLCNGCBASA-N 324.420 4.148 30 1 DIEF biogenic C=C[C@]1(C)C[C@@H]2CC[C@@H]3C(=CC(=O)CC3(C)C)[C@@]2(C)CC1=O 14508217 OOVJCLNBCNRUDY-RVFRGNJDSA-N 300.442 4.500 30 1 DIEF biogenic N#Cc1ccc2c(C(=O)c3cnc(Cl)c(Cl)c3)coc2c1 587277738 FEQUXWOGWNINDB-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF CC1CCC2(CC1)S/C(=N/Cc1ccccn1)NC2(C)C 1772618101 DVKPOUQMUQETCU-UHFFFAOYSA-N 303.475 4.002 30 1 DIEF CC(C)n1cc(/C=N\Nc2ccc(C(=O)O)cc2)c2ccccc21 13138594 VMAYWGSMZLILCZ-JAIQZWGSSA-N 321.380 4.366 30 1 DIEF C=C1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccncc1 26016668 WJLKIGRXPQUBMS-OAQYLSRUSA-N 313.356 4.157 30 1 DIEF O=C1/C(=C/c2ccccc2)CC[C@@H]1C[C@H]1NCCc2ccccc21 40940343 YYXROAWXBARHDX-YCMKHMOMSA-N 317.432 4.326 30 1 DIEF C[C@]1(c2ccc(C#N)cc2)NCCc2c(Cl)cc(Cl)cc21 963121563 NNQOSGCPIOWFFC-QGZVFWFLSA-N 317.219 4.274 30 1 DIEF Oc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1 1857647439 ASUXGUKWMXFSLP-FYJGNVAPSA-N 319.360 4.427 30 1 DIEF CSc1c(C(=O)c2ccccc2)c(N)c2ccccc2c1C#N 1857757844 KFHPHUIKEFSUGZ-UHFFFAOYSA-N 318.401 4.247 30 1 DIEF COc1ccc2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O 27080347 UBIIUGYPZYBMPF-NVNXTCNLSA-N 320.266 4.330 30 1 DIEF N#C[C@@H](c1ccccc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501176 BKEWDJZOMAICNZ-AZUAARDMSA-N 317.388 4.207 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ncc[nH]2)c1 587905180 OGHIDIGDEVPTCH-UHFFFAOYSA-N 308.768 4.139 30 1 DIEF CCOc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916826 RWYCMWBGQQACNU-UHFFFAOYSA-N 304.748 4.286 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@]1(O)CC3 2356632808 HOXXRBTYZMUKTD-BEUOHLRXSA-N 318.457 4.155 30 1 DIEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3O)[C@@H]21 2356787836 VUANHSDEDLMGHC-NYYPNTTKSA-N 300.442 4.045 30 1 DIEF CC(C)C1=CC(=O)[C@]2(CC1)OC(=O)C[C@H]1C(C)(C)CCC[C@@]12C 2356800249 PWGPYEWJCFZVSC-YSSFQJQWSA-N 318.457 4.450 30 1 DIEF Cc1cccc(NC(=O)c2ccc(-c3ccc(C#N)cc3)o2)c1 28972645 WKHNOPNLWLSUBU-UHFFFAOYSA-N 302.333 4.379 30 1 DIEF C=CC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 253739953 SKEXCOMDSMNEFW-YQUGOWONSA-N 316.485 4.227 30 1 DIEF CCCCCCCC[C@@H](C)CC(=O)Cc1cc(O)cc(=O)o1 263614135 AGPYWZSEQMBMKM-CQSZACIVSA-N 308.418 4.234 30 1 DIEF in-vitro O=c1oc2cc(/N=C/c3ccccc3O)ccc2c2c1CCCC2 299862160 JHBAUQHROVNFOF-CIAFOILYSA-N 319.360 4.128 30 1 DIEF C=CC[C@@]1(C2CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587815675 ONWWPEBDDITXOA-HWPZZCPQSA-N 324.237 4.304 30 1 DIEF N#Cc1ccc([C@](O)(C2CCC2)C(F)(F)F)cc1C(F)(F)F 653858630 MMMYZRNEJXYROM-GFCCVEGCSA-N 323.236 4.127 30 1 DIEF C=C[C@]1(C)C=C2C[C@H](O)[C@@H]3C(C)(C)CCC(=O)[C@@]3(C)[C@H]2CC1 2356472528 AAKIQAHIRCHPFB-OVWALXMSSA-N 302.458 4.291 30 1 DIEF CC(Nc1ccc2c(C)cc(=O)oc2c1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356737502 YASKTEISDAHBCW-IFXJQAMLSA-N 323.392 4.032 30 1 DIEF C=C1CC[C@@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@]2(C)C[C@H]1O 2356871517 YBQUCTGYBPMQDP-OMZCVMJRSA-N 302.458 4.291 30 1 DIEF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O1 15165160 NDROUXDZPPPVIM-OITRIXBGSA-N 320.473 4.037 30 1 DIEF Cc1[nH]nc2c1[C@@H](C1CCCCC1)C1=C(CC(C)(C)CC1=O)N2 95873084 HBFXAWRCAPWICJ-MRXNPFEDSA-N 313.445 4.451 30 1 DIEF N#Cc1cc(Cl)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1 587109126 SXQTYDVCLJUQMB-UHFFFAOYSA-N 322.677 4.169 30 1 DIEF C=C1[C@H](OC(=O)C=C(C)C)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)C[C@@H]12 2356609786 MZPCWAQWDXGSCO-HNAWSFBYSA-N 316.441 4.248 30 1 DIEF C=Cc1c(C)ccc2c1C(=O)C1=C3[C@@]2(C)OCCC[C@@]3(C)CO1 2356753835 JNXCXRDNHCBLJW-PMACEKPBSA-N 310.393 4.151 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(COCC(C)C)CCC=C(C)CC[C@@H]12 2356766024 FEGNYEBPPADXDB-ZWKOTPCHSA-N 304.430 4.204 30 1 DIEF O=CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O 15193851 IFXZTEDNTDVDPL-SJORKVTESA-N 312.450 4.499 30 1 DIEF biogenic C=CCOc1cc(/C=C\c2ccc(OC)c(N)c2)cc(OC)c1 40828272 NXHNQCROTJEBAK-WAYWQWQTSA-N 311.381 4.021 30 1 DIEF CC1=C2CC(C)(C)CCC(=O)[C@H](C)CC3=C[C@H](C)C[C@]3(O2)C1=O 96928252 WGNGWENMRVTIPY-MRRFBWAASA-N 316.441 4.370 30 1 DIEF COc1ccc(/C(O)=C/C(=O)c2ccc3occc3c2OC)cc1 101483011 WVPCTZWCDXQLBG-WJDWOHSUSA-N 324.332 4.232 30 1 DIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccccc1Cl)N2 102126478 HHWMUFMNHZJATP-AUWJEWJLSA-N 315.756 4.007 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]12C 238784259 JGBAOJFZQJIUKE-PNDFQMOFSA-N 306.490 4.473 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2cc(F)c(C(F)(F)F)cc2[nH]1 587156904 BCQLPWJUGLEVGA-UHFFFAOYSA-N 323.224 4.399 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CC#N)(CC(C)(C)C)CC2=O 587468137 IBVHPVQVBXUVBT-IBGZPJMESA-N 315.413 4.399 30 1 DIEF C[C@]1(C#Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520590 ADFOILJEJRULLY-QFIPXVFZSA-N 316.400 4.341 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1OCC(F)F 587915050 QSJFRNTYCVHCIY-UHFFFAOYSA-N 322.738 4.392 30 1 DIEF C=C(C)/C=C/c1c(C(=O)OC)cc(O)c2[nH]c3ccccc3c12 1857560625 ATUFVWNZFJNESP-CMDGGOBGSA-N 307.349 4.403 30 1 DIEF CCCCCCC(=O)C=C[C@H](O)CCCCCCCC(=O)O 2356347773 YTQIAEGEKPKZHB-QGZVFWFLSA-N 312.450 4.258 30 1 DIEF CC1=CC[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC[C@]2(C)O[C@@H]2CC1 2356464221 BENAJMGICVAPFH-UEDWAMCQSA-N 322.489 4.379 30 1 DIEF CC=C(C)C(=O)O[C@@H]1[C@@H]2C[C@]2(C)[C@@H]2CC(=O)C(C)=C2CC1(C)C 2356469343 JOAKFDAYXRESNE-DOHHPOSVSA-N 316.441 4.226 30 1 DIEF C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356490630 PKUIPULYNWMNLR-UYAOXDASSA-N 324.505 4.288 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C[C@@H](O)C[C@@]3(C)C(=O)O)[C@@H]2CC1 2356544957 KLZNBERWPKTMAP-CWQWKTJFSA-N 318.457 4.177 30 1 DIEF C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12 2356669052 LMMZVHYQOQHVCE-IBMXSDLOSA-N 302.458 4.435 30 1 DIEF Cc1cc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)ccc1F 36389337 VGDWRVRNFKMDJG-MRXNPFEDSA-N 324.351 4.393 30 3 DIEF COC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 6067474 JYMVNNNTLDUEBG-PFIYWFKMSA-N 316.441 4.062 30 1 DIEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/C(=O)C1)OC3=O)C2(C)C 40379998 YKYLWLYNDKXVIF-MKLFLIHKSA-N 314.425 4.290 30 1 DIEF Cc1ccc2cc(/C=C/C(=O)c3ccccn3)c(Cl)nc2c1 71280799 IWSNAMHYNBQIPS-BQYQJAHWSA-N 308.768 4.488 30 1 DIEF CCCCCCCCCCCC(=O)C1=C(O)C[C@@H](O)CC1=O 73331275 DPZZPDZOFHFPEA-CQSZACIVSA-N 310.434 4.012 30 1 DIEF C=C1CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 145288636 XEZKLCMKMVVJHI-NNWRFLSQSA-N 323.480 4.417 30 1 DIEF C=C(/C=C/C=C(C)C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@@H]12 238756781 QEQBWVGEGRAMEW-HSUIOLILSA-N 302.458 4.410 30 1 DIEF N#Cc1cccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12 587068209 LVRMQFURWIYVKF-UHFFFAOYSA-N 319.755 4.145 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(C)c1C 587900250 NJXQPWPTAAIDPQ-UHFFFAOYSA-N 314.768 4.063 30 1 DIEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@H](C)c2c(O)cc(C(=O)O)cc21 2356871057 XWVQZBKEBNACJR-HUBLWGQQSA-N 316.397 4.243 30 1 DIEF C[C@@H]1CC[C@H]2O[C@@]2(C)[C@@]1(C)CCc1ccc2c(c1)C(=O)C=CC2=O 14930314 YVSLWOTWASHOAO-NHDXWUKRSA-N 324.420 4.148 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@@H](O)C1 85874023 YYAGGFDBVXIXOR-OIGVQNGMSA-N 302.458 4.291 30 1 DIEF C=C[C@@]1(C)C[C@H]2CC[C@]3(C)C(=C)[C@H](O)CC[C@H]3[C@]2(C)C[C@@H]1O 136852892 SEWWRXQGNOQVSS-VLPZOFFVSA-N 304.474 4.083 30 1 DIEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/COC(=O)C1 238740257 PNIXSRYDZHWMFH-LAABLSLUSA-N 318.457 4.019 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@]3(C)C(=C)C=CC(=O)[C@H]32)C1 238763862 PCYIYFKJVBYGAH-UFGPKIGGSA-N 300.442 4.067 30 1 DIEF CCCC[C@@H](O)/C=C/C=C\C(=O)CCCCCCCC(=O)O 238784153 GDCBVHSUEZTUIW-GQOSNZKLSA-N 310.434 4.034 30 1 DIEF COc1ccc(Cl)cc1C#CCc1nccc2ccccc12 587898086 FGFUQUJSSATZIF-UHFFFAOYSA-N 307.780 4.491 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2c(F)cccc2c1 587917442 JCURXVJPXVXZMK-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=C(C)[C@@H]1Cc2c(OC)cc(OC)cc2[C@@H](O)[C@@H]1c1ccccc1 13383504 FOIFXGNTOSLLEH-ZLGUVYLKSA-N 324.420 4.269 30 1 DIEF biogenic COc1cc2c3c(c(-c4ccccc4)ccc3c1O)C(=O)C(O)=C2 14817902 NJDQDGLQCUBCBX-UHFFFAOYSA-N 318.328 4.316 30 1 DIEF biogenic CN(C)CCCN1c2ccccc2Sc2ccc(C#N)cc21 33505871 DPOOMRSSWIZKDK-UHFFFAOYSA-N 309.438 4.113 30 1 DIEF Cc1ccccc1/N=C(\N)NC12CC3C[C@](C)(C1)C[C@](C)(C3)C2 100653318 NSOJADJSIOHGHB-DSOJJBLGSA-N 311.473 4.280 30 1 DIEF CC1=C(O)[C@@](C)(Cc2c(Cl)cccc2Cl)SC1=O 101033963 JXAQPSOSANSSKN-CYBMUJFWSA-N 303.210 4.400 30 1 DIEF C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169368328 QEAZMBWBBDVWSW-DSAKXZLESA-N 323.480 4.273 30 1 DIEF COc1cc(Cl)ccc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587066671 QPYCWIILWATAAF-UHFFFAOYSA-N 318.163 4.417 30 1 DIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)C1=CC(=O)OC1 2356537093 YIFIMTKQFWTJEA-MIALQEHNSA-N 318.457 4.019 30 1 DIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]43C)(C2)[C@H]1O 5706478 GVGJRXSJJHLPGZ-QFRQHSMFSA-N 318.457 4.011 30 1 DIEF in-man CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C=O)[C@H]1CC2=O 14410619 WWTJTTLCNJCBCJ-AABGKKOBSA-N 314.425 4.365 30 1 DIEF endogenous,in-man CCCCCCCCC(=O)N[C@@H](C)c1ccc(O)c(OC)c1 84704028 RZERVUJJTPTKLR-AWEZNQCLSA-N 307.434 4.329 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O 95912103 COTLKOPMPRAKRJ-GZOAKEPSSA-N 302.458 4.125 30 1 DIEF biogenic,in-vitro COc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F 137238373 IFJJLTUYVMOSPE-UHFFFAOYSA-N 324.380 4.061 30 1 DIEF C[C@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253669677 GZSCFURMBHMSCE-ZRHPZAPZSA-N 300.442 4.333 30 1 DIEF N#C[C@@H](c1cccs1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587533552 WYFLEOQUGDLCET-NVXWUHKLSA-N 323.417 4.268 30 1 DIEF CNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587902523 XTMJKSYEOFHNMO-UHFFFAOYSA-N 306.192 4.444 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)n(C2CCCC2)n1 587913388 SAQAJNHBYUXARK-UHFFFAOYSA-N 314.816 4.368 30 1 DIEF C=C[C@]1(C)C[C@H](O)[C@@]2(C)[C@H]3CC[C@@H](O)C(C)(C)C3=CC[C@@H]2C1 2356427624 HTASYHXPILTPQF-URHAHMAQSA-N 304.474 4.083 30 1 DIEF CC1=CC(=O)C[C@]2(C)[C@@H]1CC[C@@H](C)[C@]2(CO)CCc1ccoc1 2356431479 RURWNOWXRXYPFA-HUYLIWGRSA-N 316.441 4.162 30 1 DIEF CCCCCCCCC=C[C@H](O)CC[C@H](O)CCCC(=O)O 2356738131 ZAMBNEWCIHMTNZ-DLBZAZTESA-N 314.466 4.050 30 1 DIEF C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 28572421 NTDYMFJJFRUEDG-ORQKVXKBSA-N 318.457 4.019 30 1 DIEF Cc1coc2c1[C@@H](OCC(C)C)[C@]1(C)[C@@H](C)CC[C@H]3O[C@]31C2=O 72111516 LWQRADWYAZHRDL-JCDNLNPPSA-N 318.413 4.072 30 1 DIEF C=C[C@](C)(O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 95912112 IHXWVVUXBITQBH-WSUJZDQKSA-N 318.457 4.343 30 1 DIEF biogenic,in-vitro C=CCc1cccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115186 HLIAUJJNNHFRAL-UHFFFAOYSA-N 303.287 4.372 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CNC2CC2)cc1 587906120 RHEMIVGNHKHIHV-UHFFFAOYSA-N 311.812 4.000 30 1 DIEF Cc1cc(CNC2CCCCC2)c(C)n1-c1ccc(C#N)cc1 1911580887 OGTWJOQMXOTEOS-UHFFFAOYSA-N 307.441 4.388 30 1 DIEF O=C(O)CCCCCCC[C@@H]1O[C@@H]1CC=CCCCCCO 2356567149 JGMIHDBBTJHADQ-SJORKVTESA-N 312.450 4.068 30 1 DIEF CC[C@@H](C)CCCCCCCCC(O)=C1C(=O)[C@H](C)N(C)C1=O 2356567150 JKGBFPRGTCIICN-CABCVRRESA-N 323.477 4.395 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@@]3(C)[C@]2(O)CC1 2356582721 UUOWQGQDPSMWOB-ZCNNSNEGSA-N 316.441 4.241 30 1 DIEF C=C(CCCCC)CCCC(=O)O[C@@H](CC=CCl)C(=O)O 2356797886 OOPSLZHBUZTMPF-AWEZNQCLSA-N 316.825 4.432 30 1 DIEF Cc1cc(O)c([C@]2(C)CC[C@@]3(C)O[C@]23C)cc1Br 2356800663 QFRQSPJJVSZAOL-RRFJBIMHSA-N 311.219 4.062 30 1 DIEF C/C(=N\NC(=S)Nc1cccc(C)c1)c1cc2ccccc2o1 13865527 SAIXYCIKEWSEGP-DEDYPNTBSA-N 323.421 4.452 30 3 DIEF C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]2C[C@H]1O 14656463 BXDBZZUQTQKCEI-YDIIJOILSA-N 304.474 4.083 30 1 DIEF endogenous,in-man C=C[C@H](CC(=O)O)c1ccc(OCc2ccc(OC)cc2)cc1 73220026 JOXBBRNZEQLISN-OAHLLOKOSA-N 312.365 4.019 30 1 DIEF CC(C)=CCC[C@H](C)[C@@H]1[C@H]2C/C(C)=C/CC[C@H](C=O)[C@@H]1C(=O)O2 238740429 GRLNWAMTNFMKLI-GWCCYMBDSA-N 318.457 4.472 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@]3(C)CC[C@@H]12 238761977 KNZOPMLSEIFABA-GPLSHMABSA-N 316.441 4.489 30 1 DIEF C=C(C(C)=O)[C@@H]1C[C@H]2[C@@](C)(CC[C@@]3(O)C(C)(C)CCC[C@]23C)O1 473093055 SSQJEBQOKARYAQ-APQLOABGSA-N 320.473 4.037 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C2=CCNCC2)cc1 587906555 KNDAFHIZKZFSFM-UHFFFAOYSA-N 323.823 4.125 30 1 DIEF CCC[n+]1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1 13601068 LJSJZHNTOIAAGO-YBFXNURJSA-N 324.231 4.242 30 1 DIEF C=C(CC/C=C(\C)CC(=O)C=C(C)C)C(=O)CC/C(C)=C/CO 14505724 QFUAYNMUBFLHQN-UPVCKODDSA-N 318.457 4.482 30 1 DIEF Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccccn3)cc2c1 71294508 NNLIYMHIIQHBQW-SOFGYWHQSA-N 308.768 4.488 30 1 DIEF C=C[C@@]1(C)C[C@H]2CC[C@@]3(O)[C@@H](CCCC3(C)C)[C@]2(C)C[C@H]1O 95910693 YKKNFIPVZMAUGB-IVPKFJTLSA-N 306.490 4.307 30 1 DIEF biogenic,in-vitro C=CC(=C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CC[C@@H](O)[C@@]12C 95912693 DIAYRJNXXIORFH-UNNPPQAFSA-N 306.490 4.473 30 1 DIEF biogenic,in-vitro O=C1Nc2ccccc2S[C@H]1/C=N/Cc1ccccc1Cl 169689130 ONRQWYWHLOTARZ-ZNBBLSJYSA-N 316.813 4.024 30 1 DIEF C[C@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@@](C)(CC[C@H]21)[C@@H]1O[C@@H]13 238736872 WWQSLMHDPLEJSY-JBQOYEPLSA-N 304.474 4.159 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H]1CCCN1 587902206 AJUZSPNOTXDLPW-SFHVURJKSA-N 311.812 4.173 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(Cl)cncc1Cl 587902639 JHAUDMIABZUHEJ-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(C)=O)c1 587917059 YTDFCCXBSMBRCU-UHFFFAOYSA-N 302.732 4.090 30 1 DIEF CCCCCCCCC=C[C@@H](O)CC[C@@H](O)CCCC(=O)O 2356738134 ZAMBNEWCIHMTNZ-SJORKVTESA-N 314.466 4.050 30 1 DIEF Cc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C 38147785 WFIIIBVCKSRDRH-UHFFFAOYSA-N 316.360 4.237 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@]1(C)[C@]3(O)C=CC(=O)C=C3C[C@@]21C 103242541 LXQDWCKFOFPGCA-ADAARDCZSA-N 312.453 4.356 30 1 DIEF C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1O 169314514 SLUDROBUTDEEIP-LWOONQICSA-N 316.441 4.392 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1 587043897 WVJSLUZHUCBCOK-AWEZNQCLSA-N 311.797 4.477 30 1 DIEF C=CC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353741 LUYCSKSDDHRBCD-HKUYNNGSSA-N 312.340 4.225 30 1 DIEF C/C(=C\c1nc2cc(Cl)nc(C#N)c2[nH]1)C1CCCCC1 587969553 ZGPUOSHXBDQUEG-JXMROGBWSA-N 300.793 4.467 30 1 DIEF CCCCCCCCCNC(=O)[C@H](C)c1ccc(O)c(OC)c1 84672460 IJNAZFGZTNRXLO-OAHLLOKOSA-N 321.461 4.371 30 1 DIEF C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccco1 95576055 ZKVXMCILPQIZAK-ZDLGFXPLSA-N 301.346 4.378 30 1 DIEF C=C[C@@](C)(O)CC[C@@]1(C)C2=CCCC(C)(C)C2=C[C@H](O)[C@H]1C 96932715 CYPPFALFRDZTNG-IXMYUCAJSA-N 304.474 4.393 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(CC(C)C)s1 587920610 JMMHLGPIBYQFLV-UHFFFAOYSA-N 305.830 4.403 30 1 DIEF Clc1ccc2c(NCC/N=C\c3ccccc3)ccnc2c1 1772583940 WZRMOLVWNNHKOC-MOSHPQCFSA-N 309.800 4.419 30 1 DIEF CC1=CC[C@@H]2[C@@H]3[C@]1(C)CC[C@H](C)[C@@]3(C)CC1=CC(=O)C=C[C@@]12O 2356521958 SCXBKWDEFBCMSD-VAPQULIOSA-N 312.453 4.211 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@]32C[C@H]1OC(=O)C(C)=CC 2356629273 XUECAAQFUXYSPL-UELOQWINSA-N 318.457 4.424 30 1 DIEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]13C[C@@](C)(CC[C@@H]12)[C@@H]1O[C@@H]13 2356733027 OQIQMSZDEJJUGB-BPNUPKGTSA-N 304.474 4.157 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2C[C@@]2(C(C)C)C[C@@](C)(O2)[C@@H](O)CCC1 2356766891 GVXQQBKURCZRLU-FSGKZVOOSA-N 322.489 4.379 30 1 DIEF Cc1ccc(Cl)c(Nc2ccccc2C(=O)NO)c1Cl 595866 SCWLOLLDPNOQLG-UHFFFAOYSA-N 311.168 4.164 30 1 DIEF C=C[C@@]1(C)C[C@H](C=C(C)C)N[C@H]1C(=O)c1c[nH]c2ccccc12 13378747 ZSWYXBSEVUNDFU-GKCIPKSASA-N 308.425 4.240 30 1 DIEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCCCC#N 13650547 ACJQPTAZGAAWAF-UHFFFAOYSA-N 301.386 4.176 30 1 DIEF CSc1ccccc1C#Cc1ccccc1C#CCCCCO 28648752 LQRAQTIILMNGBL-UHFFFAOYSA-N 320.457 4.322 30 1 DIEF C=CCCCCOc1ncc(-c2cc(Cl)ccc2OC)n1C 103244479 NKWGZVYZEXLKAP-UHFFFAOYSA-N 320.820 4.484 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2C[C@@H]1O 169441296 UAXNLFQWKCSHGV-VRYCVARASA-N 318.457 4.177 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=N\O)C2 253703366 OXHIQOFZFIQRIE-KLAMZMGZSA-N 303.446 4.140 30 1 DIEF C[C@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 587188817 VUYOPKKCYMWLEB-SECBINFHSA-N 316.286 4.271 30 1 DIEF CC(C)COc1cccc(OCc2nc3cccc(C#N)c3[nH]2)c1 587566147 XSBHUGUADJJAOZ-UHFFFAOYSA-N 321.380 4.048 30 1 DIEF N#Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(F)ccc12 587634012 PIURPSGHFDBQBI-UHFFFAOYSA-N 302.255 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(S)c(C)cc1F 587915351 LQDMCFIFWREDJT-UHFFFAOYSA-N 306.789 4.485 30 1 DIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C 2356409195 BJIYGXNZLPKDHO-VROUVPMXSA-N 318.457 4.343 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2C(=CC=CC(C)C)COC(=O)[C@@H]12 2356752866 ZJQYRRZFSHKBMH-CGBFIWBNSA-N 316.441 4.202 30 1 DIEF CN(CC#CCCCC1SCCCS1)Cc1ccccc1 13821715 NCFSDNFQYBXJJR-UHFFFAOYSA-N 319.539 4.488 30 1 DIEF C/C1=C/CC/C(C)=C/[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@]4(C)CC1 141458115 BDDQFBXIEWOYGH-KQWWXVOISA-N 318.457 4.116 30 1 DIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)[C@H]1O 238738367 OGDKBMIXPVDZEL-CFSBILQPSA-N 304.474 4.085 30 1 DIEF N#Cc1ccccc1SCc1nc2cc(F)c(F)c(F)c2[nH]1 586965248 UTTSWGBELDYOBC-UHFFFAOYSA-N 319.311 4.144 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)C)C[C@H](O)[C@]2(C)O[C@@H]2CC1 2356443826 AIAZQWPYYSEAAV-MDMHHNQBSA-N 320.473 4.155 30 1 DIEF CCCCC[C@@H](O)c1cccc(OCc2cccc(C#N)n2)c1 25986129 VGAYIFVRKGMCQY-LJQANCHMSA-N 310.397 4.146 30 1 DIEF C=CCc1cc(O)cc2c1O[C@@H](c1ccc(Cl)cc1)CC2=O 40866631 BCLGCYYTMYVNDF-QGZVFWFLSA-N 314.768 4.481 30 1 DIEF C#C[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)C#C 96914860 XDTMHGOGPDXGIJ-BGYRXZFFSA-N 306.490 4.436 30 1 DIEF C=C[C@]1(C)CC2=C(C[C@H]1O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2 145142385 HSEBHBOVPDOIEQ-GNVJSZRZSA-N 304.474 4.227 30 1 DIEF C=C(C)[C@H]1CC[C@@]23C=C[C@@](CO)(CC[C@H]2[C@]1(C)CCC(=O)O)C3 238777092 FBFYDJCWJYCMSQ-PPLKHSGQSA-N 318.457 4.179 30 1 DIEF C=CCOc1c(Cl)cc(Cl)cc1C(=O)c1cccnc1 299824686 HGJRHHQLXLTVKD-UHFFFAOYSA-N 308.164 4.184 30 1 DIEF CC[C@@H](NC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906194 UMEKIAPWPNRSPZ-GOSISDBHSA-N 313.828 4.419 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)C[C@](C)(CO)[C@@H]3CC[C@@H]2C1 2356557104 ALOQUAHOSUFKRA-NPSVCUHKSA-N 302.458 4.293 30 1 DIEF CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)CC(C)C 27084547 GOQWVOOIFHZNJQ-ROUUACIJSA-N 319.445 4.128 30 1 DIEF Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1 45193569 PFFFQLTXGFWLEI-YBFXNURJSA-N 320.352 4.206 30 1 DIEF C=C[C@H]1C(=C)CC[C@@H]2[C@H]1[C@@H](O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C 238750369 WIKKMLJXYXRYRF-VITWEKAKSA-N 318.457 4.033 30 1 DIEF C#C[C@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1 587206234 BPCXFIOWGMBXPG-ZDUSSCGKSA-N 309.368 4.184 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@H](C)CC2=O 587910994 DFDVZVUERDNUEO-GFCCVEGCSA-N 310.780 4.438 30 1 DIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H](C#N)c2ccccc2)N1 962950677 SJGZYFPUVCZGTN-FYINFDKHSA-N 315.420 4.441 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1[C@H]3O 2356656469 WAEGYYNVNMJKJG-SZBWWIKHSA-N 318.457 4.011 30 1 DIEF CCCCCCCCCCCCOc1nc(N)nc2[nH]cnc12 95601936 AIKLDPRZCNORDR-UHFFFAOYSA-N 319.453 4.235 30 1 DIEF C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@](C)(CC1)[C@H]2C=O 166345625 QQJPKWMYESOJFA-XORHUKBNSA-N 316.441 4.021 30 1 DIEF C=C1CC/C=C(/C)CC[C@@H]2[C@H](C/C=C/C(C)(C)O)C(=O)OC[C@@H]12 169290246 ZZTRCQYPYKJCGX-OUGPJYFOSA-N 318.457 4.186 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)C2=CC1=O 198472230 XQBHHXNGWFYUCY-SMOSDQRPSA-N 300.442 4.211 30 1 DIEF C=C1[C@H](CO)C[C@@]2(C)[C@@H](OC(=O)C=C(C)C)CCC(C)(C)[C@@]12C 238748639 ZEVZUJMCBTVCIU-CPLUKWAASA-N 320.473 4.265 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@]1(O)C3 523042459 XRAFGTJQLAQJKG-ZNLXNUBKSA-N 316.441 4.075 30 1 DIEF biogenic C#CCC1(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)CCCCC1 586877949 YMEFVUBXONKONW-UHFFFAOYSA-N 310.294 4.345 30 1 DIEF C#Cc1cccc(-c2nc3cc(C)cc(Br)c3[nH]2)c1 586880159 NHUYCPYWJKQEFN-UHFFFAOYSA-N 311.182 4.282 30 1 DIEF C=CC[C@H](C)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601213 RMMWXJADXQGNAT-ROOHIHILSA-N 324.376 4.325 30 1 DIEF CC#CCCCCCCCc1nc2cc3c(cc2[nH]1)OCCO3 587957310 WGUQLTXZMOTKNH-UHFFFAOYSA-N 312.413 4.241 30 1 DIEF CC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O 2356483688 TVUGLERLRIQATC-UHFFFAOYSA-N 324.376 4.208 30 1 DIEF C=C1[C@@H](CC=C2CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356717297 NTDYMFJJFRUEDG-WOCWXWTJSA-N 318.457 4.019 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 6032114 FQRUMNRVRNVNSI-DWIKVQACSA-N 304.474 4.085 30 1 DIEF CC(C)=CC(=O)C[C@H](C)CCOc1ccc2ccc(=O)oc2c1 13374344 KPNKXSJZQMNIFW-CQSZACIVSA-N 314.381 4.123 30 1 DIEF biogenic CC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1CCc1ccc2c(c1)C(=O)C=CC2=O 34640206 ZTWALEDNTBGZIQ-IRFCIJBXSA-N 324.420 4.148 30 1 DIEF Cc1ccccc1-c1cnc2c(c1)[C@H](O)c1cccc(C#N)c1C=C2 45316602 KFRMKDZUZGFMSS-JOCHJYFZSA-N 324.383 4.494 30 1 DIEF CCCCCCCCC[C@H](O)C#CC#C[C@@H](O)C1CCCCC1 473133417 ZWZNDWJCSGYVQQ-LEWJYISDSA-N 318.501 4.436 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2ccc(O)nc12 587911842 UFYJSMBHRNAXMB-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF Cc1ccc(C(=O)/C=C\c2nc3c(C)cnc(Cl)c3[nH]2)cc1 587969233 ZTSFVXNLMZUSGH-FPLPWBNLSA-N 311.772 4.124 30 1 DIEF Oc1ccc(/C=N/c2nnc(-c3ccc(Cl)cc3)s2)cc1 1857606386 DPZCWWLSJCPGLC-RQZCQDPDSA-N 315.785 4.315 30 1 DIEF C=C1[C@H]2CC[C@@]3([C@H]1O)[C@@H](C2)[C@]12C=NC[C@](C)(CCC1)[C@H]2C[C@H]3C 2356422480 NGYHTCCYXPHJNR-JGVMTBIOSA-N 313.485 4.237 30 1 DIEF CC1=Cc2occ(C)c2C[C@@H]2[C@@](C)(O)C=CC(=O)[C@@]2(C)CCC1 2356566301 YTKADXOHCDUPNM-IHPCNDPISA-N 314.425 4.230 30 1 DIEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=CCO)CO 2356782246 DGCQAKFENCGCNJ-AFYVEPGGSA-N 304.474 4.252 30 1 DIEF CC1=C(O)[C@@](C)(Cc2ccc(Cl)cc2Cl)SC1=O 13678498 FYFZMSCNRSAWOX-CYBMUJFWSA-N 303.210 4.400 30 1 DIEF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C=O)[C@H]1CC2=O 14410615 WWTJTTLCNJCBCJ-AQNXPRMDSA-N 314.425 4.365 30 1 DIEF endogenous,in-man C=CC[C@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3c(C)cccc3c21 26295854 YMZIKEZWKQJIPN-ORAYPTAESA-N 313.397 4.246 30 1 DIEF C#CCc1c(Cl)cc(N/C=N/OC/C=C/Cl)cc1Cl 103181725 CMXPMLIGUFKQOV-HWKANZROSA-N 317.603 4.293 30 1 DIEF CCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)/C2=N\N=C(N)N 138786823 VEQYMPVDCLQXBL-AEPVERTRSA-N 318.509 4.193 30 1 DIEF C=CCc1cccc2nc(CC(=O)Nc3cccc(C)c3C)[nH]c12 587239605 UERHAAXGQNHXSZ-UHFFFAOYSA-N 319.408 4.089 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(Cl)n2c1 587912700 NBMCQCPEZNUXNF-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C=O)c1Cl 587914428 ABLNNRBOTMTCRG-UHFFFAOYSA-N 323.150 4.353 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1C(F)F 587915676 YQQBJYLBXAODLM-UHFFFAOYSA-N 308.711 4.392 30 1 DIEF C=C1C(=O)[C@H]2CC[C@@H]3[C@@]1(CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]13C)C2 2356527708 HNZQIMRKAQKJCD-YUCWNLPMSA-N 316.441 4.219 30 1 DIEF CCCCCCCC=CCC[C@@H](O)[C@H](N)Cc1ccc(O)cc1 2356798684 STSAUBXDRWXQBN-WOJBJXKFSA-N 319.489 4.320 30 1 DIEF CC(C)C1=CC(=O)[C@]2(CC1)OC(=O)C[C@@H]1C(C)(C)CCC[C@@]12C 2356800247 PWGPYEWJCFZVSC-XPGWFJOJSA-N 318.457 4.450 30 1 DIEF CC(C)C1(O)C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 101634696 LHEMVXVTFBTVBC-IAGOWNOFSA-N 320.436 4.230 30 1 DIEF CCc1cccc(C)c1/N=C/c1c(O)oc2ccccc2c1=O 102555576 OGSVYHGZKRZBED-RGVLZGJSSA-N 307.349 4.120 30 1 DIEF C=NC(=C/c1ccc(OC)cc1)/C(=C\c1ccc(OC)cc1)N=C 238789295 DSUFFPKJNFNJNM-IWGRKNQJSA-N 320.392 4.487 30 1 DIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)cc1C)CC2=O 587468238 IZAOGMIQDXHQGV-LJQANCHMSA-N 321.376 4.231 30 1 DIEF N#CC[C@]1(c2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587536610 XKSPDSQLLGIREY-LJQANCHMSA-N 323.417 4.401 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])c1Cl 587899717 GCYSBIYLSKLSKM-UHFFFAOYSA-N 322.147 4.310 30 1 DIEF CC1=C/C(=N/NC(=S)Nc2ccccc2)[C@H](C(C)C)CC1 1857572445 TWTHMNQAYXZJGG-ZMEGLIOTSA-N 301.459 4.341 30 1 DIEF CCCCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@@H]1O 2356473489 HIEAMEODUHHHLB-AEFFLSMTSA-N 312.450 4.114 30 1 DIEF C[C@@H]1CC[C@H]2C[C@H]3[C@@]4(C)CC(=O)C4=C(CO)CC[C@]31C2(C)C 2356484459 VPECGYVLLWTQSD-FDDXJANJSA-N 302.458 4.127 30 1 DIEF C/C1=C/CC[C@@]2(C)O[C@@H]2/C=C(\C(C)(C)O)CC[C@@]2(C)O[C@@H]2CC1 169365952 TWVBIVWLBIJJLR-ONDHRYKMSA-N 320.473 4.299 30 1 DIEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccccc1O 169686841 DXFBIZPKHUGTQN-WOJGMQOQSA-N 309.394 4.300 30 1 DIEF C/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 238761672 HHRQDCTVPDWUBI-JFDRDSLGSA-N 302.414 4.146 30 1 DIEF Cc1ccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1C#N 587188954 VTXJMSHHACYMGZ-UHFFFAOYSA-N 303.152 4.112 30 1 DIEF C=CCOc1cccc(O)c1-c1cc2c3c(cccc3n1)CC2 587214540 RXSAFUYFBDLECR-UHFFFAOYSA-N 303.361 4.271 30 1 DIEF Cc1nn(C)c(C)c1/C=C/C(=O)c1coc2ccc(Cl)cc12 587275987 JDELVJDVMQXHKH-AATRIKPKSA-N 314.772 4.333 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(NC2CC2)c1C#N 587899432 CZLDFYZXEPBTGZ-UHFFFAOYSA-N 322.795 4.194 30 1 DIEF Cc1ccc(C(=O)/C=C\c2nc3cnc4ccccc4c3[nH]2)cc1 587966518 VKALOJLJJOLRSR-KHPPLWFESA-N 313.360 4.316 30 1 DIEF C=C1[C@H]2[C@H](O)[C@@H]3CCC(C)=C(CC[C@@]2(C)CC[C@H]1O)C3(C)C 2356761993 QDSRNVITOJPOJZ-VBRUWADQSA-N 304.474 4.227 30 1 DIEF C/C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 3875667 FMTFEIJHMMQUJI-VUTMODHKSA-N 316.441 4.392 30 1 DIEF CCC(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@]21C 14453055 AOLHAJUFFMMTNS-HWOJHCLVSA-N 302.370 4.141 30 1 DIEF biogenic CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 14619722 TYZZCGAADDLUNS-ZTNFWEORSA-N 316.441 4.228 30 1 DIEF biogenic C=C[C@]1(C)CC[C@H]2[C@@]3(C)CCC[C@](C)(CO)[C@H]3CC[C@@]2(O)C1 14656744 RIQATFSOVFFVRX-RKGSWTEASA-N 306.490 4.309 30 1 DIEF N#Cc1cccc(-c2nccc(NCc3ccc(Cl)cc3)n2)c1 96922234 JYVBBMNEHFFHTR-UHFFFAOYSA-N 320.783 4.281 30 1 DIEF N#Cc1ccc2c3c([nH]c2c1)-c1ccc(-c2ccncc2)cc1C3=O 653890287 PQKMYEAJGWZPCD-UHFFFAOYSA-N 321.339 4.313 30 1 DIEF C=C[C@]1(CO)C=C2CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 2356390907 GPLILBIBCMPMGP-PXTPFGJHSA-N 304.474 4.086 30 1 DIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C 2356409192 BJIYGXNZLPKDHO-HPUSYDDDSA-N 318.457 4.343 30 1 DIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CCO 2356572004 MPRQZSZQZSSFCW-ABHMUUKNSA-N 306.490 4.475 30 1 DIEF Cc1cccc(C#Cc2cccc(OC(=O)c3ccccc3)c2)n1 28362477 GNKOWTJJTNXNEZ-UHFFFAOYSA-N 313.356 4.009 30 1 DIEF CCCCOc1ccc(/C(C/C=N/OCC)=N\OCC)cc1 98081845 SMNMNOHCBVTJLY-WOZMVSLESA-N 306.406 4.019 30 1 DIEF C=C1CC[C@@H]2[C@@H]3C(C(C)C)=CC[C@]3(C)C(=O)C[C@@]2(C)C[C@H]1O 2356871518 YBQUCTGYBPMQDP-SCQOQHIRSA-N 302.458 4.291 30 1 DIEF C#Cc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587480477 KSNPURDEOXUVFH-LJQANCHMSA-N 306.361 4.033 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1SC 587919853 ZCSPWAVSQZQWQU-UHFFFAOYSA-N 313.809 4.342 30 1 DIEF Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCc2ccccc2C1=O 4905411 BTYKHUQNQOBOOW-SDNWHVSQSA-N 308.337 4.028 30 3 DIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 13401182 VAQFTHFEFSWPGQ-RACLHMPKSA-N 306.490 4.475 30 1 DIEF in-man C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCC1 13533651 NXZIECRXTHHBHE-UHFFFAOYSA-N 318.464 4.341 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)C[C@@H](O)[C@H]2C(C)(C)CCC[C@]12C 13783692 CLGDBTZPPRVUII-SQIBXOBRSA-N 306.490 4.473 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)[C@H]1O[C@@]41CO 38321717 MDUONPVFDIFEHU-KSYFULEYSA-N 304.474 4.159 30 1 DIEF biogenic,in-vitro COc1ccc(/C=C/C(=O)/C(C)=C/c2ccc(OC)cc2)cc1 90547278 SIZQPPLCBWCCBP-MGMVUIRKSA-N 308.377 4.390 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)CC/C=C(/C)CO 103273719 SCWVTPAEQRFEIF-MCWGWQKGSA-N 304.474 4.085 30 1 DIEF N#Cc1ccc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2c1 587047363 HOXQLRFAEDDQMR-UTCJRWHESA-N 324.727 4.167 30 1 DIEF C=CCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402660 GFFUUBVPVBNISN-FQEVSTJZSA-N 307.393 4.404 30 1 DIEF CCCNCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901608 KKKWPNAGMDVUEX-UHFFFAOYSA-N 313.828 4.248 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(C2CC2)nc1Cl 587903638 VZFCSKRUCIFZTQ-UHFFFAOYSA-N 319.191 4.069 30 1 DIEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@@H]1CC(=O)N1CCC(C)CC1 2356316698 IGZOWMGSMRLDLH-OTWHNJEPSA-N 316.489 4.403 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@@]312 2356642995 BHISOVHYFGGJLO-VDGAXYAQSA-N 310.393 4.262 30 1 DIEF C=C(CCC=C(C)C[C@@H](O)C=C(C)C)[C@@H](O)CCC(C)=CCO 2356762542 DMYRJIPUYNBFRS-PMACEKPBSA-N 322.489 4.066 30 1 DIEF N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1 26401 LCGYUHWSQNIRBE-UHFFFAOYSA-N 302.377 4.379 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H](C)CO 14493530 FYSWOGDQLZZJNN-SQRAORDBSA-N 322.489 4.347 30 1 DIEF biogenic Cc1c/c(=N/N=C/c2cccc(Cl)c2)c2ccc(F)cc2[nH]1 45192573 LREYZOYQKGTTBV-KEBDBYFISA-N 313.763 4.204 30 1 DIEF C=C1CC[C@@H]([C@H](C)CC[C@H]2OC2(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 140442330 BVMKCYLMRUCEQB-AGZCVVOXSA-N 304.474 4.490 30 1 DIEF C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 238747863 QKSJAAYFFAZIIF-HPNWIXDZSA-N 304.474 4.251 30 1 DIEF N#Cc1ccc2c(C(=O)COc3ccc(Cl)cc3)coc2c1 587278556 QQLGGBBRPDMDAU-UHFFFAOYSA-N 311.724 4.220 30 1 DIEF N#Cc1ccc2c(C(=O)c3ccc(F)c(Cl)c3F)coc2c1 587278590 SHSJCIZVNFAQHP-UHFFFAOYSA-N 317.678 4.467 30 1 DIEF C[C@@](O)(c1c(C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)F 587634052 QBQGVTKJWZUAIC-SNVBAGLBSA-N 315.188 4.096 30 1 DIEF C=CCOc1ccccc1C(=O)/C=C/c1ccc(OC)cc1OC 27548488 TXQCBIBGKRZMOE-ZRDIBKRKSA-N 324.376 4.165 30 1 DIEF N#C[C@@H]1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1 28004403 HCSWEPFJCGGKMW-QMMMGPOBSA-N 324.188 4.113 30 1 DIEF Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccccc1Cl 104689745 IMRWHCJXMOOUPV-YBFXNURJSA-N 311.772 4.290 30 1 DIEF CC1=C2CC/C(C)=C\[C@@H](O)C[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1 169292399 LZVSZONHJCIUBX-BLQLOIEESA-N 318.457 4.077 30 1 DIEF CC1(C)O[C@](c2ccccc2)(c2ccc(Cl)cc2)[C@H]2O[C@@H]21 169344303 OSFIUWUJOSHOGR-XYJFISCASA-N 300.785 4.160 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(OC(=O)C(C)=C[C@@H]12)[C@H](C)CC3=O 238775885 RHLWSBBVSCLFDY-DYWXZXKOSA-N 312.409 4.127 30 1 DIEF C[C@]12C[C@@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H]1CC[C@@]21CO1 1772634127 NYSHZNMIKYOREG-FJEFMNTOSA-N 304.474 4.159 30 1 DIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CC(=O)OC1 2356607175 CDNSKXXBCOMGFS-ISJOWMGUSA-N 316.441 4.228 30 1 DIEF C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 28570424 QIMSMVYRWNZWBL-RABCQHRBSA-N 300.442 4.045 30 1 DIEF C=C[C@@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 85910960 TWQIAJPCUCIDQX-RDWNTVFTSA-N 316.441 4.385 30 1 DIEF in-man N#C[C@H]1C(=N)Oc2ccc3ccc(O)cc3c2[C@@H]1c1ccsc1 169688674 HIYFBGVGLDUOIT-GDBMZVCRSA-N 320.373 4.248 30 1 DIEF CC1=C2C=C3C(=O)c4cc(O)ccc4C(=O)[C@]3(C)C(C)=C2CC1 238741967 VPLORIOKXLHOFS-HXUWFJFHSA-N 306.361 4.144 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc(Cl)ccc1Cl 587910829 UZZCSGRZUSUYQV-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF C=CCc1cccc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c12 587965416 LUHGKWLHPQFLRI-SEYXRHQNSA-N 302.377 4.496 30 1 DIEF C#CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC 29316513 FVCFTUCVHAGPMS-WKOICIILSA-N 306.446 4.287 30 1 DIEF CCCCCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O 36338444 AAIUYHDWVAKWQM-QAALXFNPSA-N 309.450 4.258 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 238744161 VWLUMJKLKPQBCX-IGMVLXQOSA-N 306.490 4.475 30 1 DIEF COc1ccc(-c2ccc(O)c(/C(=N/O)c3ccccc3)c2)cc1 1857775264 LLCQNTMWOMLTCW-QZQOTICOSA-N 319.360 4.294 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@H]12 2356640877 UAHPLSNQJJUUKS-XSYGEPLQSA-N 316.441 4.489 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@@H]2C=Cc1ccoc1 2356780454 WXFNTSIVLQOLIB-XKGZKEIXSA-N 314.425 4.243 30 1 DIEF O=C1c2ccccc2N[C@H](c2ccc(-c3ccccc3F)o2)N1O 36380703 WZXBKNAARVKIMU-KRWDZBQOSA-N 324.311 4.041 30 3 DIEF COc1ccccc1-c1oc2ccccc2c1C#CC(C)(C)O 36388963 KCLADIKBZNYIGR-UHFFFAOYSA-N 306.361 4.231 30 3 DIEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C 3197742 IERFAZQCIAZODG-WKWVNEEDSA-N 306.490 4.475 30 1 DIEF N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1 28251876 MDOOQICNCKEHFW-UHFFFAOYSA-N 309.756 4.249 30 1 DIEF CC[C@@H]1/C(=N/OC)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 73196739 BUQVATCVGPXSDL-IZWBCIBGSA-N 308.425 4.491 30 1 DIEF COc1cccc(/C=C/C(=O)c2c(O)ccc3ccccc23)c1 73220675 WTEGMUZITYCZNV-PKNBQFBNSA-N 304.345 4.450 30 1 DIEF C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@H]2C=C(C)CC[C@@H]1O 299811230 SLUDROBUTDEEIP-OALUTQOASA-N 316.441 4.392 30 1 DIEF C#CCC1(c2nc3cc(C(F)(F)F)ncc3[nH]2)CCCCC1 586877754 NQXSQVNKKQYYAX-UHFFFAOYSA-N 307.319 4.202 30 1 DIEF CSc1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586964375 BQCYYINVLBEFLV-UHFFFAOYSA-N 311.435 4.449 30 1 DIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@]2(O)CC1 2356400434 ZGGQYGIKHFZLQI-SCQOQHIRSA-N 304.474 4.227 30 1 DIEF C=C1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)[C@@H]1CC[C@H](C)CC(=O)O 2356437064 FRFQYWPTZOHVOQ-HCVDEJBSSA-N 308.462 4.257 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC=C[C@](C)(O)CCC=C(C)CC[C@@H]12 2356647936 ZTULQXRZMLCWON-NLWGTHIKSA-N 316.441 4.248 30 1 DIEF CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(C#N)ccc12 45302562 TZECBTPRXPPTDB-OAHLLOKOSA-N 310.445 4.029 30 1 DIEF CC(C)c1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1 102686890 WRVRESIHDSRTKL-RGVLZGJSSA-N 307.349 4.373 30 1 DIEF CCCCCCCCCCCC(=O)C(=O)/C=C/C(=O)OCC 140676845 LQOVGJZNKREJKN-CCEZHUSRSA-N 310.434 4.165 30 1 DIEF COc1cc(CCC(=O)/C=C(O)\C=C/c2ccccc2)ccc1O 238764567 VDJKFYMBUNXNKW-ZBQVOWFQSA-N 324.376 4.058 30 1 DIEF Clc1ccc2c(NCCN=Cc3ccccc3)ccnc2c1 1857743736 WZRMOLVWNNHKOC-UHFFFAOYSA-N 309.800 4.419 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)O)[C@H]2CC[C@H]1C3 2356640363 YXUUMMCRJVEJDN-DSEDUUINSA-N 316.441 4.385 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(O)C1 28968259 UIVFXGICZLHPQO-WKSOIMLMSA-N 306.490 4.307 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@]1(O)C3 95912098 FCBPGJGLXFXABE-FFDFYAMSSA-N 302.458 4.269 30 1 DIEF biogenic,in-vitro Cc1c(C/C=N\C(=O)OC(C)(C)C)c(O)c2ccccc2c1O 169716735 POQDAZOEWLEPRX-GRSHGNNSSA-N 315.369 4.108 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2C[C@@H]1O 257391422 BXDBZZUQTQKCEI-JGFIGGHZSA-N 304.474 4.083 30 1 DIEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(C)n2)cc1 587906748 QZKVEGZAFHMUKG-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCC#N)cc1 587907227 HIFANGYRCGNANP-UHFFFAOYSA-N 311.768 4.041 30 1 DIEF CC(=CCC(C)(C)C=O)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@H]3[C@@H]21 2356412405 PBZIZIQHMLASIE-ONIAQPFYSA-N 316.441 4.084 30 1 DIEF C=C1CCC=C(C)CC[C@H]2C[C@H](O)[C@@](C)(CC[C@H]1O)OC2(C)C 2356477434 WDMCIXSCWDTWHO-HLNWXESRSA-N 322.489 4.139 30 1 DIEF C=C1[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=Cc1ccoc1 2356686125 SYQKBFKTJJPSSR-ZMIKWESLSA-N 316.441 4.033 30 1 DIEF C=CCSc1nnc(C)c(C/C=N/c2ccc(Cl)cc2)n1 3104824 XBGVOMQHJPKMQZ-RQZCQDPDSA-N 318.833 4.057 30 1 DIEF Cc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(=S)N3)c1 13488858 NGXWFLCNLTYJKI-UHFFFAOYSA-N 308.406 4.496 30 1 DIEF CCc1cc(=O)c2ccc(OCc3cccc(C#N)c3)c(C)c2o1 82156151 KCRRQFQPWKHWBB-UHFFFAOYSA-N 319.360 4.115 30 1 DIEF COc1ccc(NC(=O)/C=C/C(=O)c2ccc(C(C)C)cc2)cc1 95592862 NMZZVVFZWGJPQM-OUKQBFOZSA-N 323.392 4.196 30 1 DIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O[C@@H](C)CC)[C@@H]12 238767099 NSFZVJFVCBMEKU-AJHRRPBKSA-N 304.430 4.344 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO 238775100 MJHWZTRFACWHTA-HJOXEDPKSA-N 306.490 4.476 30 1 DIEF C#Cc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526075 QUILEYXQWUUDTA-FQEVSTJZSA-N 302.373 4.253 30 1 DIEF COC(=O)c1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)cc1 587624359 HRTOALMFFXPMJS-UHFFFAOYSA-N 324.767 4.455 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(C#N)CC2)c1 587904509 OCXNCOZMDZYRRP-UHFFFAOYSA-N 307.780 4.304 30 1 DIEF C=C[C@@]1(C)CCC2=C(C(=O)C[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O 653745811 YCTYPDUUBNGEEA-MFHCWRBVSA-N 302.458 4.435 30 1 DIEF C[C@@]1(c2ccc(C#N)s2)c2c(F)cccc2C[C@H]2CCCN21 963088280 DIKHTASQUCOJGH-FZKQIMNGSA-N 312.413 4.043 30 1 DIEF CC1=CC[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC[C@]2(C)O[C@H]2CC1 2356464220 BENAJMGICVAPFH-RMMWZPCPSA-N 322.489 4.379 30 1 DIEF CCC1=CC(=O)[C@H](C)[C@@H]([C@@H](C)c2ccc(C)cc2C=CCO)O1 2356761701 WXBORBNFASCHJC-AUSJPIAWSA-N 314.425 4.002 30 1 DIEF CCN(C)CCc1c(-c2ccc(C#N)cc2)[nH]c2ccccc12 26639910 PNXAJQBRLDGPQZ-UHFFFAOYSA-N 303.409 4.201 30 1 DIEF C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 34591159 QEAZMBWBBDVWSW-QWIYEXKTSA-N 323.480 4.273 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 40395538 VCLOBFBJUDXQFF-UMFKFABWSA-N 318.457 4.472 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/CO)CC/C=C(\C)CC[C@@H]12 169304646 ZMVCRUREHOFWFQ-MGNQPWLNSA-N 316.441 4.250 30 1 DIEF COc1ccc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc1 1772604234 MUDBXMUUOKBVSL-BBYAVRKXSA-N 303.361 4.472 30 1 DIEF Cc1ccc(/C=C2\Cc3cc(C)c(C)cc3C2=O)c(C(=O)O)c1 1647216 HYTMHDZNFJTGTC-CXUHLZMHSA-N 306.361 4.132 30 1 DIEF C[S+](C)CC(=O)c1ccc2c(c1)Sc1ccccc1O2 5847523 CUVBONDZZDMMCI-UHFFFAOYSA-N 303.428 4.004 30 1 DIEF CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 13746837 XCVPQQKZRNPVKM-QAXSQSOOSA-N 312.453 4.500 30 1 DIEF C=C1CC[C@@H](OC(C)=O)C(=C)CC[C@@H](C(=C)C)C[C@@H]1OC(C)=O 15255501 VCCQYOUFYQWLLH-QRVBRYPASA-N 320.429 4.119 30 1 DIEF biogenic CCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 42802736 DZUHOSORNHKGTI-ZRDIBKRKSA-N 306.402 4.405 30 1 DIEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1O 169314513 SLUDROBUTDEEIP-QRWFWLOXSA-N 316.441 4.392 30 1 DIEF N#C[C@H]1C(=N)OC2=C(CCc3ccccc32)[C@@H]1c1ccccc1 169691540 NICMRZJRUOOFKO-MSOLQXFVSA-N 300.361 4.275 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(F)cc2[nH]1 587192385 ZZWDPRRNFOCFSQ-VIFPVBQESA-N 315.735 4.367 30 1 DIEF CCCCCCCC(=O)NCCCc1nc2ccc(C)cc2[nH]1 587227969 DZGYLFRVGIEHFO-UHFFFAOYSA-N 315.461 4.281 30 1 DIEF C#Cc1ccccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587482482 ODOBLMCVXJAOKC-LJQANCHMSA-N 306.361 4.033 30 1 DIEF O=C(O)c1ccc(O/N=C/c2cc(Cl)cc(Cl)c2)cc1 13611016 NAZNIEFAIBRPMP-CAOOACKPSA-N 310.136 4.105 30 1 DIEF C=C[C@@]1(C)CCC2=C(C1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 85946504 XOJLEWQUNFKLRD-JAZQRGJZSA-N 304.474 4.229 30 1 DIEF CCCC/C=N/CCCNc1[nH]cc(C)c2nc3ccncc3c1-2 100795153 GXGWMLAPDIDRMR-DNTJNYDQSA-N 323.444 4.434 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@H](C(=O)O)C3 101683712 KVKFKHMIIMGSRS-VPPJIXMVSA-N 318.457 4.299 30 1 DIEF CC(C)=CC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C 136257174 QKUTXWFVXMWLEG-KYRADNFISA-N 316.441 4.082 30 1 DIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC3=O 238735939 POGPCKOFXBBAHH-KDDNCGOXSA-N 316.441 4.219 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1O 299835526 WXZSOTGVXHKISE-ZDUSSCGKSA-N 312.390 4.401 30 1 DIEF CCCc1c(O)ccc2c1O[C@](CS)(C(C)(C)C)CC2=O 587489268 BWPOCGPYKFLKSI-QGZVFWFLSA-N 308.443 4.025 30 1 DIEF O/N=C1\CCCc2c1c1ccccc1n2CCc1ccccc1 1772576066 JIFMPWVLRWEYBI-HEHNFIMWSA-N 304.393 4.399 30 1 DIEF O=C(/C=C/c1cccc(OC(F)(F)F)c1)c1ccccc1O 1772653859 DQWPSKBDLVMCPS-CMDGGOBGSA-N 308.255 4.187 30 1 DIEF COc1cc(/C=C2\CCc3cc(Cl)ccc3C2=O)ccc1O 1857630671 OIUHJBUAGAVZKK-MDWZMJQESA-N 314.768 4.267 30 1 DIEF CC1=C[C@H]2O[C@@](C)(CC[C@@H]2[C@]2(C)CO2)[C@@H](O)CCC(C)=CCC1 2356449229 FVNDVDDHIZTLES-WPVAHCMFSA-N 320.473 4.157 30 1 DIEF CCCCC[C@H](O)C=C[C@H]1O[C@@H]1CCCCCCCC(=O)O 2356568482 BWLQUNFALXKBSJ-GVDBMIGSSA-N 312.450 4.067 30 1 DIEF CC1(C)CC(=O)C=C(c2ccc(Oc3ccccc3)cc2)C1=O 61921094 WNNLNVJTMCFQLD-UHFFFAOYSA-N 306.361 4.430 30 3 DIEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C 15220866 KHFRNMOTAQPJPG-UMHPPVOVSA-N 302.414 4.227 30 1 DIEF biogenic C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)CO 85910975 RHHDYRYEKCMQOM-FUMNGEBKSA-N 302.458 4.437 30 1 DIEF COc1ccc2c(c1)C/C(=C\C=C\c1ccccc1OC)C2=O 169310182 IKVGNOHVTJJKPX-TWPHAGSYSA-N 306.361 4.082 30 1 DIEF Cc1cccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)c1 169310735 RUGVHWRAAPDTAK-QZQOTICOSA-N 319.360 4.281 30 1 DIEF C=C(C)[C@H]1CC[C@]23C=C(CO)[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3 198396232 ZFGRETYHECMQSD-YTYFBAJQSA-N 318.457 4.179 30 1 DIEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587397779 BAXNPNHRNUOJMB-LJQANCHMSA-N 323.392 4.021 30 1 DIEF C=CC(C)(C)c1c(O)ccc(C(=O)C=Cc2ccccc2)c1O 2356653102 ATYPSCXFVMUEII-UHFFFAOYSA-N 308.377 4.458 30 1 DIEF CC(C)C1=CC2=CC(=O)[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 2356798604 SRNCVROELGQOTC-RNQOJCNYSA-N 302.458 4.293 30 1 DIEF C=C[C@H](OC(=O)OC(C)C)c1ccc(OC(=O)OC(C)C)cc1 49112123 NQWMAIWDWFYZQY-HNNXBMFYSA-N 322.357 4.399 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](O)C1 95598390 DDBLDAGSFDWDCS-ZLDOSZBNSA-N 324.505 4.122 30 1 DIEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCCC#N 100871130 FWTRUJOYDODEHD-RYGJVYDSSA-N 312.457 4.000 30 1 DIEF CCCCCCCCCCN1CCC[C@H](C(=O)N(C)CC)C1 169345691 YXLLRNGIFYOCKA-SFHVURJKSA-N 310.526 4.317 30 1 DIEF C=C1CC[C@@]2(O)[C@H]1C=C(C(C)C)CCC1=CCC[C@@]2(C)OC1=O 2356597948 ZTUIIYMJYWAVHP-DFQSSKMNSA-N 316.441 4.082 30 1 DIEF CC(C)c1cc(C=O)c([C@H]2CCCC(C)(C)[C@H]2C=O)cc1O 2356639393 OIHWMCIDCHCBSH-PBHICJAKSA-N 302.414 4.437 30 1 DIEF CCCCCCCCCC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O 2356801758 RRUDWPGBCCVASI-JKSUJKDBSA-N 311.466 4.229 30 1 DIEF CCCC[C@@H](C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 2356859637 ATEGLDRDSKUAII-NSHDSACASA-N 308.338 4.117 30 1 DIEF C/C1=C/[C@@]2(O)OC[C@]34O[C@@]32CC[C@@H](C)[C@]4(C)CC/C(C)=C/CC1 169729414 BDDQFBXIEWOYGH-CEKQSUICSA-N 318.457 4.116 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2c(F)cnc(Cl)c2[nH]1 587067108 NYMVBXGMYQBZLC-UHFFFAOYSA-N 320.154 4.112 30 1 DIEF CCc1nn(C)c2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907894 WQGXKWLSGMOWGM-UHFFFAOYSA-N 324.811 4.198 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2c(O)coc2cc1F 587917195 BRTUUUIRNLBMJU-UHFFFAOYSA-N 316.715 4.339 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=Cc1ccoc1 2356515631 USWFVTHYLJICBA-YZGWKJHDSA-N 314.425 4.386 30 1 DIEF CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(F)cc1 28104703 UTLQBDHMJVWHLU-CPNJWEJPSA-N 321.351 4.367 30 1 DIEF CCN(CC)c1ccc(/C=N/c2nc3ccc(C)cc3[nH]2)c(O)c1 71282105 ZWFXOCYMCLLHGX-UDWIEESQSA-N 322.412 4.174 30 1 DIEF COc1cc(C)c2cc3c(cc2c1)C(=O)C(O)=C(C(C)C)C3=O 169648650 JAXMJBJXZOKQBE-UHFFFAOYSA-N 310.349 4.004 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CN=O)c(Cl)n1 587910585 IWZJQJSJZDPJDU-UHFFFAOYSA-N 321.163 4.063 30 1 DIEF CC=CC1=C(O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@@]32C)C1=O 2356848992 PKJLKIUDWLIKGU-FQEVSTJZSA-N 308.377 4.066 30 1 DIEF CC(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccccc1Cl 13473582 XTHWPILZHVBSNZ-UHFFFAOYSA-N 322.195 4.229 30 1 DIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C/C=C(\C)C(=O)O 32296529 JXHQWTYFUSHCGX-LLIRKGQASA-N 320.429 4.271 30 1 DIEF CCCCCCCCCC[S@](=O)CC(=O)C(F)(F)F 36079990 PWWCYKIIRMNUAY-LJQANCHMSA-N 300.386 4.007 30 1 DIEF in-vivo Cc1c/c(=N/N=C/C=C\c2ccccc2)c2cc(F)ccc2[nH]1 64286890 SCOQAYJTCARAOR-PCGQLEOVSA-N 305.356 4.215 30 1 DIEF Cc1cccc(/N=C/c2c(C)nn(-c3cccc(C)c3)c2O)c1 104701196 DUHOSEHFHWXEIF-UDWIEESQSA-N 305.381 4.254 30 1 DIEF C[C@@]1(c2ccc(C#N)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587529786 BVTIAZQHJHJDEE-IBGZPJMESA-N 323.417 4.379 30 1 DIEF C=C1C(CCO)=CC(=O)[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@]21C 2356412539 SPVICFWCEKFWAW-LBKNJMOBSA-N 302.458 4.293 30 1 DIEF Cc1cccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)c1 3595534 FCDAFOFXPJRIBN-UHFFFAOYSA-N 304.353 4.002 30 1 DIEF CC(C)Cc1ccc([C@H](C)C(=O)N(O)Cc2ccccc2)cc1 29484711 KFUBYWSSFRHYLT-INIZCTEOSA-N 311.425 4.407 30 1 DIEF N#Cc1cc(Br)ccc1Oc1ccc(Cl)cc1O 221482715 FSWFNCWMADYOIM-UHFFFAOYSA-N 324.561 4.472 30 1 DIEF in-vitro C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@@H]1O 238783420 BXDBZZUQTQKCEI-ODQAOENWSA-N 304.474 4.083 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccc(O)cc1 299835815 XLVMMGWVSOLZQV-ZDUSSCGKSA-N 312.390 4.401 30 1 DIEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(OC)cc1C 587901222 WEILPDUPAOQUPY-UHFFFAOYSA-N 316.784 4.074 30 1 DIEF C=C1CCC[C@@H]2[C@@](C)(C/C=C(\CO)CCO)[C@H](C)CC[C@@]12C 13401231 NBPWWJMJHHMTHU-DACOXNJISA-N 306.490 4.476 30 1 DIEF CC(C)n1cc(SCC/N=C2\CCCN2C)c2ccccc21 26393860 VFOJHMFMHHQHOT-VHEBQXMUSA-N 315.486 4.438 30 1 DIEF Cc1cccc(/C(S)=N/C[C@@]2(C)C[C@@H](O)CC(C)(C)C2)c1 27081681 CMQGOWUJGRCBSO-YJBOKZPZSA-N 305.487 4.249 30 1 DIEF C=C(C)[C@H]1C/C=C(\C)CC[C@H](O)[C@@]2(C)CCC=C(CC1)C(=O)O2 101569302 MAFNJZZUTPINDH-UPEKAOGFSA-N 318.457 4.472 30 1 DIEF CCN(CC)c1ccc2cc(C#N)c3nc4ccccc4n3c2c1 169324027 IRBINVLNALIHPT-UHFFFAOYSA-N 314.392 4.359 30 1 DIEF Cc1cc(=NN=C/C=C/c2ccccc2)c2cc(F)ccc2[nH]1 253992191 SCOQAYJTCARAOR-IPNUMLGRSA-N 305.356 4.215 30 1 DIEF N#CCCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21 473117241 YBYGRRULPVLBRP-UHFFFAOYSA-N 313.360 4.063 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)ccc1Cl 587900367 NSVDXSMOZQJUOL-UHFFFAOYSA-N 316.187 4.468 30 1 DIEF C=CCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 1857636595 UBAQMFQUACCLDA-BOPFTXTBSA-N 316.386 4.472 30 1 DIEF C=C(COC(=O)[C@@H](C)CC)c1ccc(C)cc1OC(=O)C(C)C 2356695748 VCFDBLXIHNOCLD-AWEZNQCLSA-N 318.413 4.159 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C[C@@]2(C(C)C)C[C@@](C)(O2)[C@H](O)CCC1 2356766892 GVXQQBKURCZRLU-OBKDMQGPSA-N 322.489 4.379 30 1 DIEF O=C1C[C@@H](c2ccccc2)OC(O)=C1SCc1ccccc1 6580307 LKBLOKNAYJBBHN-INIZCTEOSA-N 312.390 4.378 30 1 DIEF CN(CC#CCCC1SCCCS1)CCc1ccccc1 13821695 NRQIZJBALVUHNZ-UHFFFAOYSA-N 319.539 4.141 30 1 DIEF C=CCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)cc1)CC2=O 40977293 WJDGXZMFRQUZLL-QGZVFWFLSA-N 314.768 4.481 30 1 DIEF CCCCCCCCCCC[C@@H]1N[C@H](C(=O)O)CCS1 43393761 RCENGLQVRFFIDQ-LSDHHAIUSA-N 301.496 4.413 30 1 DIEF CCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 169353915 HXIHQTFVPBODCG-FMIVXFBMSA-N 312.365 4.173 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 238744831 RXXOJGKRNHHLDL-WVMNWVHYSA-N 304.474 4.349 30 1 DIEF biogenic C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C(O)=C(/CO)CCO 253634474 OBPMEEJWVNFCTQ-GERBETNMSA-N 322.489 4.362 30 1 DIEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)[C@@H](S)CC)CC2=O 587493132 QTRSSLUNQQPOMZ-VFVAKGGASA-N 308.443 4.023 30 1 DIEF C#C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587524170 NNVTZDOOWKKPGA-NRFANRHFSA-N 302.373 4.059 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2O[C@@]2(C)CCC(C(C)(C)O)=C[C@@H]1O 2356795848 MNUCLDDNEXMPHQ-BJLQDIEVSA-N 320.473 4.059 30 1 DIEF C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 28569829 HZJNRURPDVTSAA-CZUPSRJTSA-N 316.485 4.227 30 1 DIEF C=C1[C@@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/CCOC1=O 95911845 NTDYMFJJFRUEDG-HYPOLXJOSA-N 318.457 4.019 30 1 DIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(N)c(F)c1Cl 587914817 HRRDIEBXSWYBLD-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF CC=C(C)C(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@H](C)[C@]23C=CC(=O)[C@]13C 2356498667 DTEDIGLLXLATOQ-MHFWZCSHSA-N 316.441 4.082 30 1 DIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C=O)[C@@H]1[C@@H]1[C@@H](C)CC[C@@]12O 2356685973 NEQJTNSFHXSDMD-RPZLJYRGSA-N 302.458 4.291 30 1 DIEF CCN(CC)CCN=C1c2ccccc2[C@H]2C[C@@H]2c2ccccc21 27077776 NYUPRJDVOPHFQQ-NHCUHLMSSA-N 318.464 4.450 30 1 DIEF COc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccc(C)cc1 72118492 KEFBYYZIMSHWPI-JXMROGBWSA-N 320.344 4.006 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 136338007 TWQIAJPCUCIDQX-WRYWSJOASA-N 316.441 4.385 30 1 DIEF endogenous,in-man N#Cc1cc(Cl)c2nc(-c3ccc(Br)o3)[nH]c2c1 587006678 AFLUOJKRKZHRTI-UHFFFAOYSA-N 322.549 4.110 30 1 DIEF C#CCOc1ccc(-c2nc3cc(F)c(Cl)cc3[nH]2)cc1 587564705 VPGZQLUUDRBBEO-UHFFFAOYSA-N 300.720 4.034 30 1 DIEF C=C1[C@H]2CC[C@]3([C@H]1O)[C@H](C)C[C@H]1[C@]4(C=NC[C@]1(C)CCC4)[C@H]3C2 2356422483 NGYHTCCYXPHJNR-SRYLZWHESA-N 313.485 4.237 30 1 DIEF CC(C)[C@@H]1C=C[C@](C)(O)CC[C@@H]2O[C@]2(C)Cc2cc(co2)CC1 2356542852 GKAUJXZIANLKNC-FRYIKTPZSA-N 318.457 4.285 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(C1)[C@H](O)C[C@@H]1C(C)(C)CCC[C@@]21C 2356704075 GYBICMQBRGXSFO-BXIUTXANSA-N 302.458 4.435 30 1 DIEF COc1cc(OC)cc(-c2nc(-c3ccc(C#N)cc3)cs2)c1 323475915 KUXWDGPYOGLJJZ-UHFFFAOYSA-N 322.389 4.366 30 1 DIEF N#Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587508486 VXAPNYTYVPRKGK-IBGZPJMESA-N 321.351 4.283 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(OCCCF)c1 587915215 LZSQPGNLGQDBNS-UHFFFAOYSA-N 318.775 4.487 30 1 DIEF CCCC/C=C/c1nc2cc(C#N)cc(Br)c2[nH]1 587964786 CHYYJFLOXSRUJJ-AATRIKPKSA-N 304.191 4.400 30 1 DIEF C=C[C@@H](O)[C@H](O)CNCCCCCCCCCCCCCC 653768343 FLYZUFATSRBPFJ-RTBURBONSA-N 313.526 4.185 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 33831858 PLKOJNUQWAKPNC-XSBFNCLBSA-N 318.457 4.177 30 1 DIEF biogenic,in-vitro C=C1CC/C=C(/C)CC[C@@H]2[C@H](CC/C=C(\C)CO)C(=O)OC[C@@H]12 169290248 LNLQRIXGNMRQCA-OMGAUYJISA-N 318.457 4.187 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C(=O)O)[C@]2(O)CC[C@@H]1C3 238732145 GMODQHGWLIWBKU-NGTQAZIISA-N 318.457 4.155 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2O 238754438 KKUYFJMPBSOTQV-HYOCNQDTSA-N 304.474 4.227 30 1 DIEF O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(O)cc1 473111856 BTLMTUAIDUEGOU-JXMROGBWSA-N 309.752 4.490 30 1 DIEF N#Cc1ccc2c(C(=O)c3csc(C(F)(F)F)n3)coc2c1 587277915 HXEGLRAAFQTMRO-UHFFFAOYSA-N 322.267 4.011 30 1 DIEF C=C(C)COc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587398846 FOHYFMFIKDNHAE-IBGZPJMESA-N 323.392 4.239 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2cc(C)cn2)c1 587904991 GBNXHUXEKBXOBJ-UHFFFAOYSA-N 322.795 4.243 30 1 DIEF CC1=CC(=O)C[C@](C)(O)C=C[C@H](C(C)C)CC[C@@]2(C)O[C@@H]2CC1 2356388035 OHQNWKGVTLXYOM-MTFMMBMASA-N 320.473 4.203 30 1 DIEF C=C1C[C@@]23C=CC(=O)[C@](C)(CCC[C@@H](C)C(=O)O)[C@H]2C[C@H]1CC3 2356407081 OTSJYWFBWZYZTG-JTOXWUSOSA-N 316.441 4.385 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1C=CC(C)=O 2356478671 MSYAVAXHELTBKO-PBWTXFEYSA-N 304.430 4.084 30 1 DIEF C=C1CCC=C(C)C[C@@H]2O[C@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O 2356497992 GBQBSZHGWQDJFQ-MUGJNUQGSA-N 316.441 4.021 30 1 DIEF C=C(CC/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C)[C@H](O)CO 15113952 WALNBYJTLJXJLX-IJLZKUKUSA-N 320.473 4.274 30 1 DIEF C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@]21C 32266624 KROXBRXHRBCDNO-CPXOHDAPSA-N 302.458 4.125 30 1 DIEF O=C1C/C(=N/C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12 261091163 DNUGRQWYBDXTST-GVBAHHARSA-N 323.396 4.015 30 1 DIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(F)cc(F)c2[nH]1 587067380 XAWJZMXVPJHZST-UHFFFAOYSA-N 302.711 4.203 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2cccc(OC)c2c1 587910009 HIDHTGMMBRCRBF-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(S)c(F)c1F 587915526 TUBPZYARMGMXJO-UHFFFAOYSA-N 310.752 4.315 30 1 DIEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)cc1 38193013 ZOMOTLMYEXEKHH-CRAIPNDOSA-N 322.408 4.036 30 1 DIEF N#CCN(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1 45245579 SMHFVEHNMLDHOA-UHFFFAOYSA-N 304.315 4.231 30 1 DIEF COc1cc2c3c(c1)O[C@@](C)(c1cccc(N=[N+]=[N-])c1)[C@@H](C2)C3=O 587431192 CRCWQLKQHVMYRE-KSSFIOAISA-N 321.336 4.300 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)C2=CC1=O 2356665199 XQBHHXNGWFYUCY-LNKGRISISA-N 300.442 4.211 30 1 DIEF C=C1[C@@H](O)CC[C@@]2(C)CCC3=C(C(C)C)CC[C@]3(C)C[C@]12O 15147087 YEHZXAFZUPRJBB-NMLBUPMWSA-N 304.474 4.371 30 1 DIEF CCC1=C(Cc2ccoc2)C(=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O 15251186 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322.408 4.137 30 1 DIEF C=C(C)CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@@H]2CC=C(C)[C@H]2[C@H]1O 2356678385 CWHYXYYGRJHIHO-SPBYYHCPSA-N 306.490 4.473 30 1 DIEF C=C[C@](C)(O)CC=C[C@](C)(O)CCC=C(C)CCC=C(C)CO 2356818655 DUZIISMRFRISNA-VQTJNVASSA-N 322.489 4.066 30 1 DIEF CO[C@]1(c2ccc(C)cc2)C(=O)C(c2ccccc2)=C1OC(C)C 367457 PQGDTARGOHZAES-OAQYLSRUSA-N 322.404 4.256 30 1 DIEF Cc1ccc(/C(S)=N/C[C@@]2(C)C[C@H](O)CC(C)(C)C2)cc1 26996977 VLXQPWTZNNQBPA-QAPCUYQASA-N 305.487 4.249 30 1 DIEF C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1 85549856 UAPDNZOJLOTHKM-FSGKZVOOSA-N 306.490 4.451 30 1 DIEF biogenic,in-vitro C=CCc1cccc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c12 587162444 CKUWDYNZJOWCEE-GOSISDBHSA-N 309.388 4.082 30 1 DIEF C=CCOc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401775 YIZREZNGWBLUEU-FQEVSTJZSA-N 323.392 4.023 30 1 DIEF COc1ccc(C=CC(=O)c2ccc3occc3c2O)cc1OC 2356509083 BJRPKUAESAVDDK-UHFFFAOYSA-N 324.332 4.052 30 1 DIEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]32CO)C1 2356580415 UZUWDMZUVSNZIJ-YKXHTNLXSA-N 318.457 4.179 30 1 DIEF CCCC[C@H](C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC 2356859636 ATEGLDRDSKUAII-LLVKDONJSA-N 308.338 4.117 30 1 DIEF CC[C@@H](C1=C(O)O[C@@H]2CCCCC[C@@H]2C1=O)c1ccccc1 6424529 BLNBXVRUTLEPNM-OWCLPIDISA-N 300.398 4.498 30 1 DIEF C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C 14708890 DTEDIGLLXLATOQ-YTYMYCKGSA-N 316.441 4.082 30 1 DIEF C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CC/C(C)=C\CC/C(C)=C/C[C@H]12 169369982 YOAADYNXXZGBQN-ZGJLRRDHSA-N 316.441 4.489 30 1 DIEF C/C1=C\C[C@H](C(C)(C)O)CC/C(C)=C/[C@H](O)C[C@@]2(C)O[C@H]2CC1 238761654 LCGFWNDZKAVULB-LDMPUUCJSA-N 322.489 4.139 30 1 DIEF N#Cc1cc(F)c(-n2nc3cc2Oc2ccc(F)cc2-3)cc1F 587874310 UNVJSQVUNOVURZ-UHFFFAOYSA-N 313.238 3.934 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CC2)cc1 587906006 OUJWIVBANYAUKM-UHFFFAOYSA-N 307.780 4.304 30 1 DIEF C=C(CCC=C(C)CCC=C(C)CO)[C@@H](O)CCC(C)=CCO 2356574187 QBSXZZOSIOENJV-FQEVSTJZSA-N 322.489 4.068 30 1 DIEF N#Cc1c(N)cccc1Sc1ccccc1Br 20479 TYVSIBLWPNXSHK-UHFFFAOYSA-N 305.200 4.054 30 1 DIEF C=C1CCC[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)([C@@H](O)CO)CC[C@@]12C 15204365 UYGXPWFTEFJODO-SIRBJWHBSA-N 306.490 4.309 30 1 DIEF Clc1ccnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586902422 ZGQNJNSRBYKESR-UHFFFAOYSA-N 319.751 4.271 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2ncccc2c1F 587917801 QVVSLZIFAPFKKL-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@@H]1OC(=O)C=C1C 2356438585 KYUNUNFBPZMSAD-GXAQHZSOSA-N 318.457 4.018 30 1 DIEF CC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21 13757586 SPAPKFUJIGQDCD-UHFFFAOYSA-N 301.345 4.327 30 1 DIEF CN1CCC/C1=N\CCCCSc1c[nH]c2ccccc12 26402993 HJKKUVRPJXAMKD-ISLYRVAYSA-N 301.459 4.164 30 1 DIEF CCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12 43285204 WKJPDKTUEDCNCF-UHFFFAOYSA-N 301.386 4.420 30 1 DIEF CCCN/C(=N\O)c1cccnc1Oc1ccc2ccccc2c1 72182828 FZXHOHHPAAMDOS-UHFFFAOYSA-N 321.380 4.163 30 1 DIEF NC1=C[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 101369090 SYUHHQRJOBTFBY-IRXDYDNUSA-N 317.388 4.001 30 1 DIEF CC1=C2CC[C@@H](C)CC/C=C(/C)[C@@H]3CC[C@@](C)([C@H]13)[C@@H](O)C2=O 201295355 KTBLWUQBIXVFDQ-IKNMJGSGSA-N 302.458 4.435 30 1 DIEF CC(C)=CCC[C@@H](C)[C@@H]1[C@H]2C/C(C)=C/CC[C@H](C=O)[C@@H]1C(=O)O2 238744546 GRLNWAMTNFMKLI-UWCNCKSSSA-N 318.457 4.472 30 1 DIEF C=CCCSC[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253638429 QKGNLXOBZKUVAA-NRUOAURRSA-N 324.486 4.291 30 1 DIEF C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC(C)=CCCC(C)=CC[C@H]12 253798697 YOAADYNXXZGBQN-LXZJYRNTSA-N 316.441 4.489 30 1 DIEF O=CCCc1c(Cc2ccc(F)cc2)nc2cccc3c2c1CC3 587214424 ZSDCQMWNCXPCDN-UHFFFAOYSA-N 319.379 4.195 30 1 DIEF C#C[C@]1(Cc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587526439 VHJCWTXXXVWYLP-QFIPXVFZSA-N 316.400 4.145 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C(C)=O)c[nH]c2c1 587907297 IPVMFILFJYUVSJ-UHFFFAOYSA-N 323.779 4.432 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3=O 2356589858 VROGQZDZNIEKOW-KDDNCGOXSA-N 316.441 4.219 30 1 DIEF C=C[C@@](C)(O)CC[C@H](O)C(=C)CCC=C(C)CCC=C(C)CO 2356839255 LSBZGBXNOXETAD-VQTJNVASSA-N 322.489 4.066 30 1 DIEF CCCC[C@@H](CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21 3169434 GWDHXXKYPGMILC-CYBMUJFWSA-N 321.428 4.255 30 3 DIEF COc1ccc(-c2sc3ccccc3c2C#CCCO)cc1 15935774 AJQRRZLJUNQQMZ-UHFFFAOYSA-N 308.402 4.311 30 3 DIEF C=C(C[C@]1(O)C(=O)N(C)c2ccc(Cl)cc21)C1CCCCC1 205213512 CSAMBDXVULYCKE-GOSISDBHSA-N 319.832 4.031 30 3 DIEF CC(C)Cc1ccc([C@@H](C)C(=O)N(O)Cc2ccccc2)cc1 29484709 KFUBYWSSFRHYLT-MRXNPFEDSA-N 311.425 4.407 30 1 DIEF C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1 35875539 AAKIQAHIRCHPFB-SSGANFLRSA-N 302.458 4.291 30 1 DIEF C=C[C@@](C)(O)CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@@H]21 238754912 DAIYBBXKWRKCCZ-FFDFYAMSSA-N 306.490 4.473 30 1 DIEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/CC/C(C)=C\C[C@H]12 238785956 YOAADYNXXZGBQN-JRWVYXARSA-N 316.441 4.489 30 1 DIEF C[C@@H](CSc1ccc(F)cc1)c1nc2ccc(C#N)cc2[nH]1 587170587 QZOBSIMWBCDAQG-NSHDSACASA-N 311.385 4.469 30 1 DIEF CC#CCCCCCCCc1nc2cc(C(=O)O)c(F)cc2[n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c3cc(O)ccc3[C@@]2(Cc2ccccc2)CC1 13473935 RTYKMFMHRRYCIK-OAQYLSRUSA-N 304.389 4.108 30 1 DIEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)C1(N)CC1 84707072 HHAZPFMBJXNAMQ-ROUUACIJSA-N 313.526 4.291 30 1 DIEF CCc1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1 103239365 BDPOBPHXAVPQCG-FNORWQNLSA-N 306.365 4.030 30 1 DIEF C=C1[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O 238751984 FTEOKKHVMZMVFW-YZLZLFLDSA-N 318.457 4.019 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(CC(C)(C)C)CC2=O 587468138 IBVHPVQVBXUVBT-LJQANCHMSA-N 315.413 4.399 30 1 DIEF CC1=C[C@@H](C)[C@H](C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=C(C)C1=O 2356648195 QZHGCEIGJUJDEN-STYXZAMGSA-N 316.441 4.392 30 1 DIEF CCn1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1 587632552 ZWECYHYQWYRAMM-UHFFFAOYSA-N 302.740 4.024 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)c([N+](=O)[O-])c1 587903901 UPCXTUBEVYREDV-UHFFFAOYSA-N 315.756 4.273 30 1 DIEF COc1ccc2cccc(C#Cc3cc(Cl)ccc3OC)c2n1 587911952 ZRSNDTGRHDOEMF-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 1772605091 WVUZRYVMNWFXTK-UHFFFAOYSA-N 323.359 4.307 30 1 DIEF CC1=C[C@H](O)C[C@]2(C)O[C@@H]2CCC(C)=CC[C@H](C(C)(C)O)CC1 2356586703 LCGFWNDZKAVULB-GNBUJSLZSA-N 322.489 4.139 30 1 DIEF CC(O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 2356788602 CEJLVZUPNMHNAY-LSOMNZGLSA-N 304.430 4.219 30 1 DIEF COCc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1 169698708 PCPBBAXMWGOZJC-UHFFFAOYSA-N 320.417 4.060 30 1 DIEF C=C(C)[C@@H]1CC[C@@H](C)[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446216 AWVVXKNADVJKOY-RJEFXAGKSA-N 312.409 4.194 30 1 DIEF FC(F)(F)c1ccc2[nH]ccc(=NN=Cc3ccccc3)c2c1 299810916 VNZHZWYIOCTZHM-UHFFFAOYSA-N 315.298 4.122 30 1 DIEF C=C(CC(=O)C=C(C)C)[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852347 QSNAFFCUYRHQQD-LNYZBJOMSA-N 300.442 4.355 30 1 DIEF Cc1ccoc1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587501396 CMOJKBXIKSZPMA-HXUWFJFHSA-N 321.376 4.241 30 1 DIEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C[C@@H](C)C#N 587859739 HRHMGJBWVBTTQH-JTQLQIEISA-N 324.211 4.415 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C)cc(=O)c2c1 587909478 XSGOVGQHWMXWBF-UHFFFAOYSA-N 324.763 4.163 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1C(=O)CCC2 587911369 QTTGCAZKMCVJNK-UHFFFAOYSA-N 310.780 4.267 30 1 DIEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=CC(=O)C1)OC3=O)C2(C)C 2356409089 YKYLWLYNDKXVIF-YOEHRIQHSA-N 314.425 4.290 30 1 DIEF CC1=CC[C@@H](C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=C(C)C1=O 2356590387 MEJGNYFHVOZJTH-NSPYISDASA-N 302.414 4.146 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 13780208 GWLQAIIVWXSSCM-RAUXBKROSA-N 318.457 4.021 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3 34126735 CNFJKVOXPKJCBT-SPBSJPQISA-N 302.458 4.125 30 1 DIEF CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C#N)cc1 72127512 IALKNCMLUROCDO-UHFFFAOYSA-N 318.376 4.178 30 1 DIEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc(O)c3)c2O)O1 84708627 WQWNFHHMHSCCTQ-SOFGYWHQSA-N 322.360 4.178 30 1 DIEF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@H]12)[C@H]1O[C@H]13 145702027 WWQSLMHDPLEJSY-STEDLGFCSA-N 304.474 4.159 30 1 DIEF CC(Nc1ccccc1C)=C1C(=O)CC(c2ccccc2)CC1=O 169344560 ZPRAAEKOFGJIGZ-UHFFFAOYSA-N 319.404 4.397 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2nc(O)ccc2c1 587909044 OGCBJJCNYCEWHG-UHFFFAOYSA-N 323.779 4.311 30 1 DIEF C=C1CCC=C(C)CC[C@H]2[C@H](CCC=C(C)CO)C(=O)OC[C@@H]12 2356453776 LNLQRIXGNMRQCA-FHWLQOOXSA-N 318.457 4.187 30 1 DIEF CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H]1OC1(C)C 2356525126 KJDXYWIMMJVFLH-QGZVFWFLSA-N 314.381 4.076 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC/C(CO)=C\C[C@H]12 14445582 KXVIJXIRUBWYDB-LFWBQUDGSA-N 316.441 4.250 30 1 DIEF C=C1CC[C@@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1 100793313 VVCJPKYUROBSPS-HMXCVIKNSA-N 309.453 4.027 30 1 DIEF C=C1[C@@H]2CC[C@H](C)[C@@]1(C)CCC1=CCC[C@](C)(OC1=O)[C@H](O)C2 238733635 SHAHCGJNHYXFLV-WLZDQVHRSA-N 318.457 4.162 30 1 DIEF Cc1c([C@@](O)(C(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887850 XHZIRNWTNRDWDI-CYBMUJFWSA-N 305.727 4.316 30 1 DIEF O=C1/C(=C/c2cccc(C(F)(F)F)c2)Cc2cccc(O)c21 1772611895 AOKSJSOPHMLCHI-KPKJPENVSA-N 304.267 4.233 30 1 DIEF COc1ccc(/C=C/C(=O)c2cc(C)nc3ccccc23)cc1N 1857620600 RBILQCBYFKIKKO-VQHVLOKHSA-N 318.376 4.030 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(CO)[C@H]3CC[C@]12C 2356615742 JDQKYJMDLPQIBX-NPPVJTSKSA-N 312.453 4.069 30 1 DIEF C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H]([C@@]21C)[C@@]3(C)C/C=C/C(C)(C)O 263590261 FCNMAGRNOFIIQV-XAEREKJWSA-N 302.458 4.291 30 3 DIEF C=CCn1cc(/C=N\Nc2nc3ccccc3[nH]2)c2ccccc21 15974133 LOOSKDKKDKXVDK-NDENLUEZSA-N 315.380 4.150 30 1 DIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(F)cc2)n1 29126014 UKBDRNRXKCKGJM-UHFFFAOYSA-N 318.273 4.200 30 1 DIEF Cc1cccc(-c2cnc3c(c2)[C@H](O)c2cccc(C#N)c2C=C3)c1 45316120 PSKCOTOBJCLQRO-JOCHJYFZSA-N 324.383 4.494 30 1 DIEF CC1(C)CCc2cc(C(=O)/C=C/c3ccc(O)cc3)c(O)cc2O1 299868481 RMFOWCSURLVEES-VMPITWQZSA-N 324.376 4.098 30 1 DIEF CC(C)(C)C(=O)Nc1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1 587242282 RNFZSYBXMVMHIC-UHFFFAOYSA-N 318.380 4.086 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncc2c(F)cccc12 587917997 YKLGJKKFSJUAQI-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF CC1=C2CC3=C(C[C@H]2OC1=O)[C@]1(C)CCCC(C)(C)[C@H]1CC3=O 238741581 INNJOCWSMUTRRL-HLIPFELVSA-N 314.425 4.124 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](C)(O)C3 238760776 RXXOJGKRNHHLDL-KDQPAEPOSA-N 304.474 4.349 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)ccc(C(=O)O)c1C 587899695 FULDACBPGHFCKA-UHFFFAOYSA-N 314.768 4.063 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccnc2)nc1 587908474 XGUHTMRBEMHTCY-UHFFFAOYSA-N 320.779 4.205 30 1 DIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@H](C#N)c2ccccc2)N1 962950672 SJGZYFPUVCZGTN-FPDPHYFHSA-N 315.420 4.441 30 1 DIEF C#CC(C)(C)Nc1ccc2nc(C)c(-c3ccccc3)nc2c1 1857546905 JPBAMDJQJXDSTN-UHFFFAOYSA-N 301.393 4.429 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(CO)C[C@H](O)C[C@]3(C)[C@H]2CC1 32297071 YDCSRZAYXXMRIQ-YDRVBMSGSA-N 304.474 4.085 30 1 DIEF biogenic,in-vitro CCC#CCC#CCC#CCC#CCC#CCCCCCC(=O)O 38789028 QABINHZYJUWZIA-UHFFFAOYSA-N 320.432 4.009 30 1 DIEF COc1ccc(F)cc1C(=O)/C=C/c1ccc2ccccc2n1 40576324 HIKKSVBFSJBPBM-MDZDMXLPSA-N 307.324 4.279 30 1 DIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C2 49780532 LEXZEULYIQDNCX-FQEVSTJZSA-N 314.425 4.148 30 1 DIEF CCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1 82157127 NQBXMEBFYHFAIU-UHFFFAOYSA-N 308.418 4.324 30 1 DIEF C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@H]2[C@H]1C=C[C@@]2(C)O 137631012 CSSNLWVFCWOUIA-YJKDXWGCSA-N 304.474 4.249 30 1 DIEF C=C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)[C@H](O)CO 238753221 BHJIGFXVWBXGGZ-MLYOOKFZSA-N 306.490 4.475 30 1 DIEF CC1(C)C=Cc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O1 238755092 CLUHKBJNLKADHQ-BJMVGYQFSA-N 322.360 4.178 30 1 DIEF CC(=O)Nc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1 299821437 JFLVDQNITYMTSC-FMIVXFBMSA-N 318.376 4.033 30 1 DIEF N#Cc1ccc([C@@](O)(C2CCC2)C(F)(F)F)cc1C(F)(F)F 653858631 MMMYZRNEJXYROM-LBPRGKRZSA-N 323.236 4.127 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@]4(C)CO[C@H](C[C@]3(C)[C@H]2CC1)[C@@H]4O 2356489396 WITGPQSHEQXEKO-AKIVOZEDSA-N 302.458 4.101 30 1 DIEF COc1ccc2c(C)cc(N/N=C/c3sccc3C)nc2c1 5579856 LJJUOEXAPQICEI-VCHYOVAHSA-N 311.410 4.368 30 1 DIEF C=C(C)[C@H]1Cc2cc(Cn3c(C)nc4ccccc43)ccc2O1 27556234 PZSXXVLVIJJOMD-HXUWFJFHSA-N 304.393 4.273 30 1 DIEF CCCCCCCC[C@H](C)CC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101516268 SGLNBHHBSFRGQX-XQOGBDFBSA-N 323.477 4.395 30 1 DIEF Cc1cnc(Cl)c2[nH]c(CSc3ccccc3C#N)nc12 586965467 YASZIBYBDPFZPW-UHFFFAOYSA-N 314.801 4.084 30 1 DIEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(Cl)c(F)cc12 587631797 UVVBLYCDOUSXES-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2occ(O)c2cc1F 587917556 LSNOBQILGVDTDY-UHFFFAOYSA-N 316.715 4.339 30 1 DIEF CC1=CC(=O)[C@@H]([C@]2(C)NCCc3ccc(F)c(C)c32)C(C)(C)C1 962086746 AGTZKODAEPSZEP-UYAOXDASSA-N 315.432 4.057 30 1 DIEF CCCCCCCC1=C(O)[C@H](C(=CC=C(C)C)C(=O)O)OC1=O 2356283792 BHPZTMNSYMREBU-INIZCTEOSA-N 322.401 4.062 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@H]2CCCC3=C(C(=O)OC3)[C@H]21 2356427149 QDXVVRSPPZAIPP-BSWAZPDLSA-N 316.441 4.180 30 1 DIEF CC(=O)O[C@@H](C)CCCCC=CC#CC#CC=CC=CCl 2356441405 PWMZDYHHBKGSKS-KRWDZBQOSA-N 304.817 4.370 30 1 DIEF COc1cccc(/C=N/Nc2cc(C)nc3c(OC)cccc23)c1 38889711 GIWCXFHEFKDMSG-UDWIEESQSA-N 321.380 4.006 30 1 DIEF CC(C)CO/N=C1/CCCCCCCCCCC(=O)NCC1 103209194 IRJGJCSITWOEBG-JZJYNLBNSA-N 310.482 4.436 30 1 DIEF C#Cc1ccccc1[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587491310 WETBNBSYFOZTFS-OAQYLSRUSA-N 320.388 4.207 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)C(=O)CC[C@@]12C 2356445482 CNPYFRQWRZBIEN-LZOZONPPSA-N 318.457 4.101 30 1 DIEF CC(=O)CCCC(C)=CCCC1=C[C@](O)(C(C)C)CCC1=O 2356519757 ONHZXSHEAKBBMW-IBGZPJMESA-N 306.446 4.149 30 1 DIEF C=C(C)CCC[C@H](C)[C@@H]1CC[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]1O 2356678384 CWHYXYYGRJHIHO-MWVHYEFZSA-N 306.490 4.473 30 1 DIEF N#CCC[C@H]1CC[C@]2(CCCN(Cc3ccc(Cl)cc3)C2)O1 96018794 YNMYJYACSDRALB-ROUUACIJSA-N 318.848 4.157 30 3 DIEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O 169541581 GVGJRXSJJHLPGZ-AZFOIECZSA-N 318.457 4.011 30 1 DIEF CCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@H](O)c1ccccc1 198939972 ILLFBEFIXYCRIV-QJPKHSJYSA-N 302.223 4.078 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3C=C(O)C(=O)[C@@]4(CO4)[C@]3(C)CC[C@@H]2C1 238735912 XJFGTYYCVFPPMQ-NXDDMZJRSA-N 316.441 4.195 30 1 DIEF N#CCc1c(-c2ccc(Cl)cc2)[nH]c2c(C(=O)O)cccc12 587639070 UFZQDADMFZPLMV-UHFFFAOYSA-N 310.740 4.253 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2cc(O)cnc12 587911809 SCZBAAJSNLWJOQ-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]1CC(=NO)C2=O 2356745978 KGLKVWLSEPPSBO-QKWUAHKBSA-N 301.430 4.349 30 1 DIEF C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O 103089153 IFUJUCUWCLVMER-VNXBCOTQSA-N 302.458 4.125 30 1 DIEF C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 195504312 DEOWNWVIOCEVCD-URWFOPBBSA-N 309.369 4.322 30 1 DIEF CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C#N 253659012 FOYPNVLAYSNOIF-KDYLLFBJSA-N 322.408 4.057 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc(-c4ccccc4)on3)coc2c1 587277733 DYQJFVBZINHMMY-UHFFFAOYSA-N 314.300 4.190 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cncc(Cl)c1Cl 587908504 YPJXXJPISRPRMU-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF COc1ccc(Cl)cc1C#CCc1c(F)ccc(F)c1F 587916011 ACJQRYZANYEQEG-UHFFFAOYSA-N 310.702 4.360 30 1 DIEF C=C[C@@](C)(O)CCC=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O 2356484357 RCJNRKCNSIKNEE-FXAWDEMLSA-N 322.489 4.353 30 1 DIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@H]2C(C)=O 2356700590 ULKUFLHRMKTVMM-MTHXSQLBSA-N 318.457 4.328 30 1 DIEF CCCC[C@H](O)/C=C/C=C/C(=O)CCCCCCCC(=O)O 14500204 GDCBVHSUEZTUIW-NRJQCZOGSA-N 310.434 4.034 30 1 DIEF CC[C@H](C)CCCCCCCC/C(O)=C1\C(=O)[C@H](C)N(C)C1=O 101517624 JKGBFPRGTCIICN-XQOGBDFBSA-N 323.477 4.395 30 1 DIEF CCCCCCCCCN(CCCCCCC(=O)O)C(N)=O 169334132 VYRHULPNTCRZKD-UHFFFAOYSA-N 314.470 4.153 30 1 DIEF C=C(C)CC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600137 LSCSHGNPOZTYSE-FXAWDEMLSA-N 324.376 4.469 30 1 DIEF CCc1c(-c2cccc(C#N)c2)cnc(N)c1-c1ccc(O)cc1 1772578539 WLCPPGGJXAQWON-UHFFFAOYSA-N 315.376 4.137 30 1 DIEF CCCCCCCCC=C[C@@H](O)CC[C@H](O)CCCC(=O)O 2356738132 ZAMBNEWCIHMTNZ-IAGOWNOFSA-N 314.466 4.050 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C 13783693 CLGDBTZPPRVUII-JOMPHRNESA-N 306.490 4.473 30 1 DIEF C/C(=N/Nc1nc2ccccc2o1)c1cc2ccccc2cn1 31896499 CQYWNLWTQUEJRG-MTJSOVHGSA-N 302.337 4.212 30 1 DIEF CCOc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1 169698714 UZDZABMPOBFPQG-UHFFFAOYSA-N 320.417 4.312 30 1 DIEF N#CCCCn1nc(-c2ccccc2)cc(-c2ccccc2)c1=N 377449357 FZQUHECMLDDOPP-UHFFFAOYSA-N 314.392 4.000 30 1 DIEF C#Cc1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 586881507 XMGAJOGSDRMAPW-UHFFFAOYSA-N 320.355 4.308 30 1 DIEF COc1ccc(CC(=O)c2coc3cc(C#N)ccc23)cc1C 587279517 XEJPSCFMEGWDNE-UHFFFAOYSA-N 305.333 4.047 30 1 DIEF C[C@]12CC(=CO)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356318299 DKCLFTBKKHWBQS-XNBPFSFRSA-N 318.457 4.011 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC=C(CO)CCO 2356379274 NBPWWJMJHHMTHU-VBSBHUPXSA-N 306.490 4.476 30 1 DIEF C=C(C)CN(CC)c1cc(Oc2cccc3cccnc23)ncn1 82067759 VLQILWQTBGEMFK-UHFFFAOYSA-N 320.396 4.220 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C/C=C\[C@](C)(O)CC[C@@H]12 169306558 KJXGGBUBHZLVAV-ZQDGFBNHSA-N 316.441 4.248 30 1 DIEF N#Cc1ccc2c(C(=O)C3(c4ccc(F)cc4)CC3)coc2c1 587278045 KHONHPYYBFJMSW-UHFFFAOYSA-N 305.308 4.358 30 1 DIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(N=[N+]=[N-])cc1)O2 587388693 GKRWHHWPGBVEMU-KRWDZBQOSA-N 308.341 4.400 30 1 DIEF N#Cc1cc(F)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505575 PJULKQMVNUCSIA-LJQANCHMSA-N 321.351 4.283 30 1 DIEF C=CCc1cccc2nc(COc3ccccc3OCC)[nH]c12 587780345 QNXXDWMOFFEWGV-UHFFFAOYSA-N 308.381 4.269 30 1 DIEF CCC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915187 KAKWEFNQLPUWJY-UHFFFAOYSA-N 316.759 4.480 30 1 DIEF C=CC[C@@]1(CN(C)C)CC/C(=C\c2ccc(Cl)cc2)C1=O 6372008 VFEMTSHJMYESLS-XOVFHRFOSA-N 303.833 4.210 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(CO)=C/C[C@H]12 40893598 KXVIJXIRUBWYDB-WJEGPQOWSA-N 316.441 4.250 30 1 DIEF CCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 43780966 CEUCDWIAJPEORO-SFHVURJKSA-N 300.507 4.093 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 85910956 TWQIAJPCUCIDQX-MITOVEEUSA-N 316.441 4.385 30 1 DIEF in-man CCc1ccc(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587899984 IKSQYOQTHJYKKK-UHFFFAOYSA-N 314.768 4.009 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc2sc(C)nc2c1 587921317 VYXGOMCVAMYWIQ-UHFFFAOYSA-N 314.797 4.062 30 1 DIEF CCCN1CC(=O)Nc2ccc(N=[N+]=[N-])cc2[C@H]1c1ccccc1 1911584361 JKCLUQNAKKINAI-GOSISDBHSA-N 321.384 4.382 30 1 DIEF C=CC=CC[C@H]1C[C@H](O)[C@@H]([C@@H]2CC(C)=CC[C@@H]2C(=C)C)[C@H](O)C1 2356426497 BQHVRZVXVSOIAA-SOXBMFEASA-N 316.485 4.415 30 1 DIEF CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1 254015161 CQYWNLWTQUEJRG-UHFFFAOYSA-N 302.337 4.212 30 3 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)CCC(=O)[C@]3(C)[C@@]2(O)CC1 85946357 HDHUFXWTHGICQY-XWPNQZOQSA-N 302.458 4.435 30 1 DIEF CC(=O)OCCCCCCCC/C=C\CC#C/C=C/C=C/CO 144303791 AMKFZYKQIUVHKY-OHFZEHGBSA-N 318.457 4.335 30 1 DIEF CC1(C)CCc2c(O)ccc(C(=O)/C=C\c3ccc(O)cc3)c2O1 211786473 SEDVPKQZRCGYNR-UITAMQMPSA-N 324.376 4.098 30 1 DIEF N#Cc1ccc2c(C(=O)c3cc(Cl)nc(Cl)c3)coc2c1 587278976 YGTGKXBCVNILFP-UHFFFAOYSA-N 317.131 4.237 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2nc1O 587903596 UVJZNVKJPCZHIG-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@@H]1C[C@H]1CN2 587911156 LKEIZDYGLWWUHJ-GOEBONIOSA-N 309.796 4.277 30 1 DIEF C=CCC(C)(C)c1nc2cc(C#N)cc(Br)c2[nH]1 587954497 XQEBAOWISDLEBY-UHFFFAOYSA-N 304.191 4.051 30 1 DIEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3C(C)=CC[C@H](O)[C@@]3(C)CC[C@H]12 2356439442 QXGXQFHTSZQPIJ-NGIYPOHESA-N 302.458 4.291 30 1 DIEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 2356511373 HNMFJVHWNMPQGF-NBPAUJCUSA-N 318.457 4.005 30 1 DIEF CC1=C[C@H](C)[C@H](C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=C(C)C1=O 2356648196 QZHGCEIGJUJDEN-UHBVIIIMSA-N 316.441 4.392 30 1 DIEF CC(C)=CCc1c(O)cc(O)c(C(=O)C=Cc2ccccc2)c1O 2356683095 HDFDQMFITYCMDM-UHFFFAOYSA-N 324.376 4.208 30 1 DIEF CC(C)C1=CC2=CC(=O)[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 2356798605 SRNCVROELGQOTC-RSPOEFSDSA-N 302.458 4.293 30 1 DIEF C=CCNc1oc(-c2ccc(-c3ccccc3)cc2)nc1C#N 36380718 GHKHRCQNOROQOW-UHFFFAOYSA-N 301.349 4.478 30 3 DIEF C=C[C@](C)(O)CC[C@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)CC[C@H]1C 14927900 VAQFTHFEFSWPGQ-QDGKJQRMSA-N 306.490 4.475 30 1 DIEF endogenous,in-man CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1[C@H](C)CC#N 587866165 WUCQINCDDAWEKX-LLVKDONJSA-N 323.318 4.442 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccn2)c(C)c1 587901975 CLDWYOQVANNYNV-UHFFFAOYSA-N 322.795 4.243 30 1 DIEF COc1cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2cn1 587907794 PVNKLWPQMQDGCX-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CN(C)c1ccc(NC(=O)CCCCC/C=C(\F)CS)cc1 45357735 CIBNSHKLICKNTH-AUWJEWJLSA-N 324.465 4.425 30 1 DIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(C)C)cc2)cc1 142338581 NWVDZLLRRZKLBZ-KRWDZBQOSA-N 319.448 4.277 30 1 DIEF CC1=C(O)C(=O)C[C@@H]2[C@@]1(C)CC[C@@H]1C[C@](C)(C(=O)O)CC[C@@]21C 238748749 LPHDABIHBXFBNX-JKJJVEFESA-N 320.429 4.105 30 1 DIEF C=CCc1cccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587034849 IBMPCXLUDMYIMQ-OAHLLOKOSA-N 310.422 4.209 30 1 DIEF CC[C@H](S)[C@@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587530662 DBPMGQVDXXLQFH-JECHBYEQSA-N 304.455 4.244 30 1 DIEF N#Cc1c(-c2ccccc2OC(F)F)[nH]c2cccc(F)c12 587634133 UHNNSOKPBNTQMN-UHFFFAOYSA-N 302.255 4.447 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1Cl 587899876 FNSSXCHDNIZNGT-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c2[nH]ccc2c1 587907761 UETPRMCAKKFLSH-UHFFFAOYSA-N 323.779 4.432 30 1 DIEF Cc1c(F)ccc2c1[C@@](c1cccc(C#N)c1)(C1CCC1)NCC2 962085756 ALFWDUIIZPLTOX-NRFANRHFSA-N 320.411 4.195 30 1 DIEF C=CCC[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962698030 CNEKIYQXSUFCHQ-KSSFIOAISA-N 305.462 4.371 30 1 DIEF C[C@]1(C(=O)O)CC[C@@]2(C)[C@@H]3CCC(=O)C(=CO)[C@@]3(C)CC[C@@H]2C1 2356535458 AJXRWZCVCLQXAV-OAWNVEJFSA-N 320.429 4.105 30 1 DIEF C=C[C@H](C)CC[C@@H]1CCC[C@]2(CC[C@H](C)[C@H](CCCO)O2)O1 2356705117 VZAZVJQJHJTESF-VMXHOPILSA-N 310.478 4.442 30 1 DIEF CC(C(=O)Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F 3188790 KIORSZVHGDSLMO-UHFFFAOYSA-N 321.167 4.034 30 1 DIEF biogenic C=CCc1cc2c(cc1O)C(C)(C)[C@H](Cc1ccc(OC)cc1)O2 13453206 ASYNVUZEFUTORE-FQEVSTJZSA-N 324.420 4.411 30 1 DIEF CCCCCCCCCCCCCCCNN1CCNCC1 38153851 MRHGZSQLKPSGOP-UHFFFAOYSA-N 311.558 4.487 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]2C 238735898 ISTBXSFGFOYLTM-HOUPASGASA-N 316.441 4.392 30 1 DIEF C=CC[C@H](C)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601215 RMMWXJADXQGNAT-ZLXGRDSLSA-N 324.376 4.325 30 1 DIEF CCCCCCOc1ccc(NC(=O)c2cccnc2)cc1C#N 1857629027 POWDTQPBLZXCHZ-UHFFFAOYSA-N 323.396 4.165 30 1 DIEF CC1=CCCC(CO)=CC=C(C(C)(C)O)CC[C@]2(C)O[C@H]2CC1 2356793642 KRBNSPIKWSSQKL-ICSRJNTNSA-N 320.473 4.060 30 1 DIEF C#CCOc1cccc2c1-c1cccc3c1[C@H](C2)N(CCC)CC3 66066652 GYGFWUNSKKZJNC-IBGZPJMESA-N 317.432 4.231 30 1 DIEF in-vitro C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(=C/CO)CO 137372561 WJPNUXZXCGQJQX-JRPFFITISA-N 306.490 4.476 30 1 DIEF CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 299818887 JGMOKGBVKVMRFX-NXMWLWCLSA-N 312.453 4.500 30 1 DIEF C=CCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604825 ZBSTZTWTWRXQTR-APWZRJJASA-N 310.349 4.079 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(CCC(C)=O)cc1 587906175 TVKNIABTFQXWAQ-UHFFFAOYSA-N 312.796 4.270 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ccc(C)n2)cc1 587906577 LWQOANPQXBSOCE-UHFFFAOYSA-N 322.795 4.243 30 1 DIEF C#CCN[C@H]1CCc2c(OCc3cccc(Cl)c3)cccc21 1857635527 VESJHPOVDBSLSS-SFHVURJKSA-N 311.812 4.129 30 1 DIEF CCCCC[C@H]1O[C@@H]1C=CC(=O)CCCCCCCC(=O)O 2356584037 RCMABBHQYMBYKV-IAGOWNOFSA-N 310.434 4.275 30 1 DIEF N#Cc1ccc(-c2ccccc2)c(NC(=O)Nc2cccnc2)c1 13745584 CRVUJLNOBXKMBA-UHFFFAOYSA-N 314.348 4.264 30 1 DIEF CC(C)=CCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1 14777838 SKYHYKRWZDQMCS-CMDGGOBGSA-N 324.376 4.339 30 1 DIEF CCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O 139319985 HIEAMEODUHHHLB-HTKCQIJRSA-N 312.450 4.114 30 1 DIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(O)=C(/CO)CCO 169309032 OBPMEEJWVNFCTQ-GBQPDVGNSA-N 322.489 4.362 30 1 DIEF CCC(/C=C(\CCOC(C)=O)C(=O)c1ccc(OC)cc1)CC 299866254 VOMPUYHLVMOOAF-GHRIWEEISA-N 318.413 4.194 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2c(c1)CCCN2 587908049 SQCZFOABHFHMJQ-UHFFFAOYSA-N 311.812 4.415 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(O)ccc2cccnc12 587911516 JQYDWRRSXIHPCA-UHFFFAOYSA-N 309.752 4.002 30 1 DIEF C#CCOc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 49048386 IDQDDPWQSWZQAU-UHFFFAOYSA-N 320.417 4.249 30 1 DIEF C#C[C@@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O 587100340 GSTRNLJSRYRGPS-CQSZACIVSA-N 323.395 4.493 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=C(S)C(=O)CC[C@@]43C)[C@H]1CCC2=O 1857571703 KIUNBUZCKHWNHF-ZCAZGLKTSA-N 318.482 4.345 30 1 DIEF N#Cc1ccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)cc1 1857590100 REXXXBZPNYDIJX-FNORWQNLSA-N 317.266 4.179 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CCOC1=O 2356584190 WFORKFWUKJWGDY-WRWLIDTKSA-N 314.425 4.004 30 1 DIEF C=C1CCC[C@@]2(CO)CCC3=C(C(C)C)CC[C@]3(C)C[C@]12O 15147115 DHEZTMUSONWKMZ-AABGKKOBSA-N 304.474 4.373 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/CC/C(CO)=C\C[C@H]12 195351772 KXVIJXIRUBWYDB-HGIMTKIPSA-N 316.441 4.250 30 1 DIEF O/N=C/c1ccc(-c2cncc(-c3ccc(/C=N/O)cc3)c2)cc1 210376972 ZEOXYKBCRZSTDN-OIEABDAFSA-N 317.348 4.032 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)C[C@H](O)C[C@]12C 238758489 JGBAOJFZQJIUKE-VDWQKOAOSA-N 306.490 4.473 30 1 DIEF N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2c(C(=O)O)cccc12 587637368 HMGCRXUCCCCRLV-UHFFFAOYSA-N 314.703 4.197 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(-c2ccccc2)o1 587912717 WKEMCAWBSDPZRY-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF COc1ccc(Cl)cc1C#Cc1n[nH]c2cccc(Cl)c12 587913596 YFOHWBBIQWPKFT-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(Cl)c1 587915133 KVXGOPFOQDOQNG-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF C[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)cn1 13982098 WSOLZTILLRNJPH-LLVKDONJSA-N 305.303 4.169 30 1 DIEF N#Cc1c(-c2ccc(Cl)cc2)oc2nc3c(c(N)c12)CCCC3 73168250 UOYVNQPKSGWCET-UHFFFAOYSA-N 323.783 4.481 30 1 DIEF N#CCc1cc(Cl)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 143457700 ZOTUYFQJTPOCHQ-HNNXBMFYSA-N 323.701 4.185 30 1 DIEF Cc1ccc(CSCCc2nc3ccc(C#N)cc3[nH]2)cc1 586971285 QINCXGUGNOVBIE-UHFFFAOYSA-N 307.422 4.219 30 1 DIEF CCC(CC)(CCC#N)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587386722 LVIIOIROTRQKOA-INIZCTEOSA-N 300.402 4.021 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(Cl)cccc1C=O 587901609 KMMPECSQLRBRFO-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C#N)c1 587902173 MWCWJCMUCWUTAI-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF CCCCCCCCCC(=O)c1cc(=O)c(O)c(O)cc1C 1857612337 QLWOWUJCNCOICO-UHFFFAOYSA-N 306.402 4.090 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(/CO)CCO 29398297 NBPWWJMJHHMTHU-NINZOSPHSA-N 306.490 4.476 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(C)o1 587903018 UZFLXJIQFYLGEF-UHFFFAOYSA-N 324.767 4.107 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(O)cc1F 587915918 VXTIWFVUGFGCGC-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF C=C(C)[C@@H]1CC[C@@]2(C)Oc3ccc(O)cc3C3=CC(=O)CC[C@@]312 2356642992 BHISOVHYFGGJLO-DBVUQKKJSA-N 310.393 4.262 30 1 DIEF CCCC1=C2c3ccc4n[nH]nc4c3C[C@]2(CCC)CCC1=O 34633857 ASJZYIPIDVKSPH-IBGZPJMESA-N 309.413 4.217 30 1 DIEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@](C)(C(C)=O)[C@@H]2CC(=O)O)C1 34639863 ZWZOZRNYABZXCN-JAQSECSASA-N 306.446 4.465 30 1 DIEF biogenic,in-vitro CN(C)c1ccc([C@@H]2CC(O)=C/C(=N/c3ccccc3N)C2)cc1 101649890 VZWFDGYYFHESAV-QIIGAIICSA-N 321.424 4.427 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Cl)c1N 587917072 ZHBZNKMFTCHZSC-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF CC(=O)N(C=C1Sc2ccccc2C1=O)c1ccc(C)cc1 1857618453 HLCJQHJRLMFUMN-UHFFFAOYSA-N 309.390 4.178 30 1 DIEF CCCCC[C@@H]1O[C@H]1C=C[C@@H](O)CCCCCCCC(=O)O 2356314580 WCCLYKMJXGYGEN-ULQDDVLXSA-N 312.450 4.067 30 1 DIEF CC=CC(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@H]1C(C)C 2356392338 ZHFWUAVHXOJRBC-KVSKMBFKSA-N 302.414 4.002 30 1 DIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)[C@H]1C=CC(C)=CCO 2356706488 HGAFUQPTQYWBDD-QGZVKYPTSA-N 318.457 4.345 30 1 DIEF Brc1ccc2c3c1[C@@H]1O[C@@H]1c1cccc(c1-3)[C@@H]1O[C@H]21 6009849 DRKTVMCQLWVGFV-JJXSEGSLSA-N 313.150 4.368 30 1 DIEF COCCOc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1 28825066 CHHRDNFDMXUBTJ-UHFFFAOYSA-N 321.298 4.269 30 1 DIEF N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 96915576 PMVYPNDAMRZFMI-UHFFFAOYSA-N 319.311 4.491 30 1 DIEF Cc1ccc(/N=C/c2c(C)nn(-c3ccc(F)cc3)c2O)c(C)c1 104695673 FRLNHCABTKEORR-SRZZPIQSSA-N 323.371 4.393 30 1 DIEF CCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 147099463 LHTFDJUSHWHGTR-MAUKXSAKSA-N 313.482 4.364 30 1 DIEF C/C1=C/[C@H]2OC[C@@]3(C)O[C@@]23CC/C(C)=C\CC[C@]2(C)O[C@H]2CC1 169292157 SINIBGHULULTLM-MNKZLMNCSA-N 318.457 4.317 30 1 DIEF C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]2C 195759285 ISTBXSFGFOYLTM-FAPKKWKESA-N 316.441 4.392 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)C2CC2)cc1 587905617 BSASQEQKRAATQE-IBGZPJMESA-N 312.796 4.192 30 1 DIEF C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 2356342991 JKPDEYAOCSQBSZ-LBFCPWMRSA-N 310.437 4.091 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C[C@@H]1O 2356562882 HTUPTVDNBWCUJL-OKHRCBHESA-N 302.458 4.291 30 1 DIEF C=C[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798072 OVGLBQCHAGURSD-PQFDIHQSSA-N 314.469 4.291 30 1 DIEF CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C 2356845054 OAYVNTJIQBDDEZ-NILCCBDTSA-N 314.469 4.435 30 1 DIEF CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@@H](CN(C)C)C2=O)cc1 5808287 BCFSUZHWHWZODF-GARHRKRASA-N 313.485 4.456 30 1 DIEF C=C1CC[C@H]2O[C@@]2(C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 40862354 VRQFTDZLAVZHMF-QZEMVULPSA-N 316.441 4.021 30 1 DIEF Cc1cc(C(=O)O)cc(-c2ccc3c(c2)c(C#N)cn3C(C)C)n1 116759548 VJUASMDGGFJGSO-UHFFFAOYSA-N 319.364 4.163 30 1 DIEF C=C1CCC=C(C)C[C@@H]2O[C@]23[C@@H](C(C)C)C(=O)C[C@@]3(C)CC1=O 2356497991 GBQBSZHGWQDJFQ-HAGHYFMRSA-N 316.441 4.021 30 1 DIEF C=C[C@]1(C)C=C2[C@@H]([C@@H](O)C1)[C@@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O 2356635811 LFBCLTCCUVDZGC-JLEOBMEESA-N 304.474 4.083 30 1 DIEF O=C1C=CC(Br)=C/C1=C\Nc1ccc(Cl)cc1 104031289 LVPDBJJUZOHFBJ-CMDGGOBGSA-N 310.578 4.054 30 3 DIEF CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C 27414229 GKZRRXKEQUIKJL-UHFFFAOYSA-N 319.330 4.286 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]nc(Cl)c12 587911191 NBXQEMKFTHJZIG-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(OC(F)F)c1 587915828 WUUYWYJLRZJHAK-UHFFFAOYSA-N 323.726 4.053 30 1 DIEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@H]1CC#N 653757819 IBLYTQBQCQBPHJ-IVDHNXQLSA-N 313.441 4.227 30 1 DIEF N#Cc1ccc(NCCNc2ccnc3cc(Cl)ccc23)cc1 1772577378 CCVUSRSSVCILKW-UHFFFAOYSA-N 322.799 4.284 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](Br)[C@@H](C)[C@]2(O)C1 14860982 NEMATSQLHIPWPF-UXXRCYHCSA-N 301.268 4.293 30 1 DIEF biogenic C=C[C@]1(C)C[C@@H]2CC[C@@H]3C(=CC(=O)CC3(C)C)[C@@]2(C)C[C@H]1O 35051081 XWOJPPAKRATBNH-SWSAAOHUSA-N 302.458 4.291 30 1 DIEF Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])c2ccc(F)cc2n1 45209816 ZDZVBUIXHSLGSH-VXLYETTFSA-N 324.315 4.037 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](O)C/C(C)=C/CC/C(C)=C/C[C@H]12 45289834 BIDNFRVXQJTBCI-XXYAPWOQSA-N 316.441 4.248 30 1 DIEF in-vitro C=C1CC/C=C(\C)CC[C@H]2C3=CC=CC(C)(C)O[C@@H]3O[C@@H](O)[C@H]12 169641084 AZNWMLNRLJCFPZ-YFGOVTPRSA-N 316.441 4.261 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c(Cl)n[nH]c12 587911876 WCLPLBVBTVDJJB-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF COc1ccc(Cl)cc1C#Cc1[nH]c2ccccc2c1C=O 587912679 VGGVAXFFRKMWIB-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF O=C1/C(=C/c2ccccc2OC(F)(F)F)Cc2cc(O)ccc21 1772603861 YEHAYQRYKJIEML-KPKJPENVSA-N 320.266 4.113 30 1 DIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C1CCOC1=O 2356621711 NMJUQUGTCLZQRB-YZLZLFLDSA-N 318.457 4.019 30 1 DIEF CC(C)N=C1N(C(C)C)C(=O)C1(c1ccccc1)c1ccccc1 2356815612 CTRBJDDRAMGZDJ-UHFFFAOYSA-N 320.436 4.030 30 1 DIEF C=CC[C@]1(O)C[C@@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1CCC 169298303 HAJGRIJELRSGMX-SAKMYQHLSA-N 315.413 4.372 30 1 DIEF Cc1sc2c(c1C)CCN[C@@]2(c1ccc(C#N)cc1)C1CCC1 963016349 YIUZTDPKXQGYKY-HXUWFJFHSA-N 322.477 4.426 30 1 DIEF N#CC[C@H]1C(C(=O)c2ccccc2)=CC=CN1Cc1ccccc1 1772571940 KLPBKYVFRHDALW-FQEVSTJZSA-N 314.388 4.107 30 1 DIEF CC1=C(C(=O)c2ccccc2)[C@H](CC(C)C)C2=C(CCCC2=O)N1 1857541778 RJFFDDLCRGJECN-INIZCTEOSA-N 323.436 4.416 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@H]1O 2356741684 KAMYJAIOJODGLO-QOJCHSLYSA-N 302.458 4.435 30 1 DIEF CCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)[C@H](CCCC)O1 28974128 NHCONVHYGAHXRU-QRYCYYKXSA-N 307.434 4.019 30 1 DIEF Cc1ccc([C@H]2CCC3=C(O2)c2ccccc2C(=O)C3=O)c(C)c1 72171912 KXVRWKKKVHRQKX-GOSISDBHSA-N 318.372 4.332 30 1 DIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3=O 2356589859 VROGQZDZNIEKOW-LMJNLGRISA-N 316.441 4.219 30 1 DIEF CC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 2356699722 HHRQDCTVPDWUBI-BOFPYLFWSA-N 302.414 4.146 30 1 DIEF C=C1[C@H](O)C[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 34239637 HOKUKDGUBQCUIW-KMHZDYFNSA-N 304.474 4.249 30 1 DIEF CCCCCCCC[C@H]1CC[C@H](O)c2[nH]c(C)c(OC)c(=O)c21 85733028 CWYBYEMWRGFCLL-GJZGRUSLSA-N 321.461 4.353 30 1 DIEF COc1cccc2c(NN=Cc3ccc(Cl)cc3)ccnc12 299807386 CEEOMZJSOYOPNP-UHFFFAOYSA-N 311.772 4.343 30 1 DIEF N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2cc(Cl)c(F)cc12 587630916 STXMTNDFTKXUAA-UHFFFAOYSA-N 314.703 4.228 30 1 DIEF COc1ccc(Cl)cc1C#Cc1[nH]nc2c(Cl)cccc12 587911990 BATZUWBUKIGPML-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](F)C2=O 2356314272 WVGGMHNJNOYSMF-GZXFCSGKSA-N 304.405 4.035 30 1 DIEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)c(Cl)c1 103199050 LOFFPHAVIUZOTM-MWLCHTKSSA-N 313.228 4.356 30 1 DIEF C=C[C@](C)(O)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 238766059 GIGCAOXPTOOAMO-VBYALHQYSA-N 306.490 4.473 30 1 DIEF N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2cc([N+](=O)[O-])ccc12 587647479 ZCZDUIKIWZHCJC-UHFFFAOYSA-N 317.348 4.494 30 1 DIEF C=C[C@@]1(c2ccccc2)c2cc(OC)ccc2CCN1C(C)C 962048137 WRPPPQCSSKVSNL-OAQYLSRUSA-N 307.437 4.391 30 1 DIEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2F)ccc1O 1857633588 OVPASSSUSVKBPI-QHHAFSJGSA-N 306.720 4.089 30 1 DIEF O=C1c2ccccc2N[C@H](c2ccc(-c3ccc(F)cc3)o2)N1O 36388615 MTUDKJXWSVDFFT-KRWDZBQOSA-N 324.311 4.041 30 3 DIEF C=CCCO[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 5852254 IIYXNMIOCJKVFD-GFCCVEGCSA-N 321.682 4.210 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@H](C(=O)O)C3 31166251 KVKFKHMIIMGSRS-MIXPNXBUSA-N 318.457 4.299 30 1 DIEF C/C(=N\Nc1nc2cc(Cl)ccc2s1)c1ccccn1 31901347 KFQBMSAOITVDSR-GIJQJNRQSA-N 302.790 4.181 30 1 DIEF CCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 34633782 HQYHRFRBTGQEHX-INIZCTEOSA-N 321.214 4.204 30 1 DIEF C=C[C@]1(C)CC2=C([C@@H](O)C1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 238762069 JWCQQFALQCNQGI-FEHORTKBSA-N 302.458 4.435 30 1 DIEF biogenic,in-vitro COc1ccc(Cl)cc1C#CCc1ccc2cnccc2c1 587898197 GDFFGPGBYHLXJQ-UHFFFAOYSA-N 307.780 4.491 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cnc(C)c2)cc1 587906569 LKFLQISJDADONA-UHFFFAOYSA-N 322.795 4.243 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(OC)c1 587914854 FDVILZRSTZQLLL-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC1=O 2356383504 OSJWMAZWNQTCBI-SLHNCBLASA-N 320.473 4.037 30 1 DIEF C=C1[C@H](CO)C[C@]2(C)[C@@H](OC(=O)C=C(C)C)CCC(C)(C)[C@@]12C 2356476050 ZEVZUJMCBTVCIU-XAMWDVODSA-N 320.473 4.265 30 1 DIEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]3CC[C@]12C 2356792462 JTCWMJGYQCSPTR-HADZINARSA-N 306.490 4.163 30 1 DIEF CCC(C(=O)Nc1ccccc1F)(C(F)(F)F)C(F)(F)F 3188773 MHDPASOAVUWNJX-UHFFFAOYSA-N 317.204 4.285 30 1 DIEF biogenic C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)CCC)[C@@H]2C1 14451843 GXXUFKZRHWQTJQ-ALKREAHSSA-N 320.429 4.113 30 1 DIEF biogenic COc1c(O)cc2c3c(ccc(-c4ccccc4)c13)C(=O)C=C2 85994790 YBNVZTRILGRXEI-UHFFFAOYSA-N 302.329 4.431 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](CO)C3 101720932 ACXLVKYMISNUFD-ZPNXQJJCSA-N 304.474 4.207 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3C=C(O)C(=O)[C@]4(CO4)[C@]3(C)CC[C@@H]2C1 238762755 XJFGTYYCVFPPMQ-FWHZWYDSSA-N 316.441 4.195 30 1 DIEF C[C@]12CC=C3[C@@H](CCC4=C(S)C(=O)CC[C@]34C)[C@@H]1CCC2=O 253634445 NRLOVPYZRGODHH-OSNZZGBFSA-N 316.466 4.265 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N\O 255204633 CWINRPKWTQFSKW-DYHBCCDUSA-N 305.462 4.220 30 1 DIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21 315859097 XROUDXFFYSRNRQ-UHFFFAOYSA-N 301.386 4.060 30 1 DIEF N#Cc1cccc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12 587047775 MSIYNELGZOOURL-FNORWQNLSA-N 324.727 4.167 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C2CC(=O)C2)cc1 587906492 HWODNJCUPQOYHZ-UHFFFAOYSA-N 310.780 4.195 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2ncc(F)cc12 587917568 LXAQLCWMABCSBY-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(C)cc21 1857599572 YOMWQMDJCHAKGV-UHFFFAOYSA-N 315.413 4.369 30 1 DIEF CC1=CC(=O)[C@@H]2[C@H](C)CC[C@@H]3[C@H](C(C)C)CC[C@]3(C)C[C@]12O 2356446290 DJXIIUFLBYBOFZ-VCWIYONTSA-N 304.474 4.371 30 1 DIEF C=C[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356500190 OXROZAFQARKPRC-BXFUXZEYSA-N 314.469 4.291 30 1 DIEF C=CCn1cc(SCC/N=C2\CCCN2C)c2ccccc21 26402759 WATJTPAURVJTIL-VHEBQXMUSA-N 313.470 4.044 30 1 DIEF CCCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@@H](C)O1 1857633977 ZGNIXHQDTHZTEH-DGCLKSJQSA-N 322.401 4.159 30 1 DIEF C=C[C@]1(C)CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2=O)C[C@@H]1C(=C)C 14487314 ITQMHGITORVJJF-DZIWXPPMSA-N 318.457 4.184 30 1 DIEF biogenic Cc1ccc2/c(=N\N=C/c3ccc(Cl)cc3)cc(C)[nH]c2c1 64564759 KITKBKAPZFQFKQ-JAIQZWGSSA-N 309.800 4.373 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cnco2)c1 587905043 JBRMMEHOFYHFDJ-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CCC2)nc1 587908208 NRAZTLWEEMAVPO-UHFFFAOYSA-N 322.795 4.089 30 1 DIEF COc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1F 587916432 LCWVJTLBABBKAQ-UHFFFAOYSA-N 304.748 4.091 30 1 DIEF N#Cc1ccc(-c2nc3cc(Cl)ccc3cc2CCCN)cc1 653784817 OAJYBGDVSDOBFV-UHFFFAOYSA-N 321.811 4.318 30 1 DIEF C=CC[C@H](O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]21C 2356519123 OFUDNTAMPZZAGY-STEXWYFWSA-N 306.490 4.473 30 1 DIEF C=C1CCC=C(C)C[C@H](O)C(C(C)C)=C[C@@H]2[C@H]1CC[C@@]2(C)O 2356562628 YMOPJGVZPYEQEV-OJAHFUOMSA-N 304.474 4.393 30 1 DIEF C#CC(CC)(CC)NCc1coc(-c2cccc(OCC)c2)n1 72184556 SWLULQNQCBEKKI-UHFFFAOYSA-N 312.413 4.022 30 1 DIEF N#Cc1c2ccccc2c2nnc3cc(Cl)c(Cl)cc3n12 148416848 RCHWPSHKLRLRAC-UHFFFAOYSA-N 313.147 4.214 30 1 DIEF C=CCc1cccc2nc([C@H](C)[C@@H](O)c3ccc(OC)cc3)[nH]c12 587936967 NGXHBRLAJWGHLN-BFUOFWGJSA-N 322.408 4.137 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2[C@H](O)CC(C)=CCC[C@@]2(C)O[C@@H]2CC1 2356331364 ZLZPIHHAJYNCAU-AJYBTWMASA-N 318.457 4.077 30 1 DIEF C=C1[C@H](OC(=O)C(C)=CC)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)C[C@@H]12 2356521874 PGPPNCWYWQGYAU-JFRXWTBNSA-N 316.441 4.248 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@H]12 2356640876 UAHPLSNQJJUUKS-HLNWXESRSA-N 316.441 4.489 30 1 DIEF Cc1ccc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 4867243 PPKLOTWWCXPYGC-UHFFFAOYSA-N 302.397 4.141 30 3 DIEF CC(C)C[S@+]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 31872316 JXCUKBUDWUTEPE-NRFANRHFSA-O 302.463 4.346 30 1 DIEF C=CCOC[C@@]12C[C@]1(CCCC)c1cc(Cl)ccc1NC2=O 38147730 KPGPQYOEQRXLFV-QZTJIDSGSA-N 319.832 4.313 30 1 DIEF CC(C)(C)c1cc2c(N/N=C/c3ccccc3)ncnc2s1 45388853 VKWGVDOBTNEVQP-KEBDBYFISA-N 310.426 4.435 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H]2C[C@H]1O 85774042 BXDBZZUQTQKCEI-VOSWSFSHSA-N 304.474 4.083 30 1 DIEF in-man C=C1C(=O)O[C@H]2C[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 203435876 VCLOBFBJUDXQFF-HRZZAAEBSA-N 318.457 4.472 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(C(=O)O)cc1C 587901042 UQDPDCWYUJTZLF-UHFFFAOYSA-N 314.768 4.063 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(Cl)c1 587903745 OKOFCMUEJHJAQB-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc3[nH]ccc3c1)CC2 1772569936 WFWXHMXFPPTLCQ-LFIBNONCSA-N 303.361 4.389 30 1 DIEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@]1(C=COC1)O2 2356499733 JPRSLSQJXKYAEE-GSEOLPGOSA-N 316.441 4.180 30 1 DIEF C/C(=N/NC(=S)Nc1cccc(C)c1)c1cc2ccccc2o1 13139260 SAIXYCIKEWSEGP-MOSHPQCFSA-N 323.421 4.452 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CO1 13835178 QAJODHYZOJHLKS-YHVBFONYSA-N 316.485 4.325 30 1 DIEF O=CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O 15193856 IFXZTEDNTDVDPL-DLBZAZTESA-N 312.450 4.499 30 1 DIEF biogenic COc1ccc(-c2csc(N/N=C(/C)c3ccco3)n2)cc1 66101242 IWMHYEBUYHXKSL-WQRHYEAKSA-N 313.382 4.248 30 1 DIEF C=C1C[C@]23CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]2CC[C@@]1(O)C3 238753090 LQSRPJQGYJQSLC-BTRLNHGYSA-N 304.474 4.061 30 1 DIEF Cc1nn(C)c(C)c1/C=C\C(=O)c1coc2ccc(Cl)cc12 587275989 JDELVJDVMQXHKH-WAYWQWQTSA-N 314.772 4.333 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@]3(C)[C@]2(O)CC1 2356582720 UUOWQGQDPSMWOB-UFYCRDLUSA-N 316.441 4.241 30 1 DIEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]13C[C@@](C)(CC[C@@H]12)[C@@H]1O[C@H]13 2356733026 OQIQMSZDEJJUGB-BKJMBQNOSA-N 304.474 4.157 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cccc(C)c1[N+](=O)[O-] 587898898 ULFYMYXVXIQTSP-UHFFFAOYSA-N 315.756 4.159 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nccc2ccc(F)cc12 587916048 BDJXDDALEKXGFX-UHFFFAOYSA-N 311.743 4.436 30 1 DIEF Cc1ccc(C(=O)/C=C/c2nc3cnc4ccccc4c3[nH]2)cc1 587966519 VKALOJLJJOLRSR-ZHACJKMWSA-N 313.360 4.316 30 1 DIEF C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1O 653745771 SUNLKSVTOUCRJN-FPPGBKCQSA-N 304.474 4.227 30 1 DIEF O/N=C1/c2ccccc2-c2nc3c(Cl)cc(Cl)cc3nc21 1857555860 IXWGKPWGQODCDK-MOSHPQCFSA-N 316.147 4.144 30 1 DIEF CCCCC[C@@H]1O[C@H]1C=C[C@H](O)CCCCCCCC(=O)O 2356314578 WCCLYKMJXGYGEN-IKGGRYGDSA-N 312.450 4.067 30 1 DIEF C=C[C@]1(C)CC2=C([C@H](O)C1)[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]2O 2356582939 CVEPYMRHNKKURK-DSEDUUINSA-N 304.474 4.227 30 1 DIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C=O)[C@H]4CC[C@@]3(C2)[C@@H]1O 2356617200 UGPWQPGNYXBMQZ-WWUUMWGSSA-N 302.458 4.125 30 1 DIEF COc1ccc(OC)c(C(=O)/C=C/c2cnc3ccccc3c2)c1 40576242 SRRAABZAOLDYRG-VQHVLOKHSA-N 319.360 4.148 30 1 DIEF Cc1cccc(-c2cnc3c(c2)[C@@H](O)c2cccc(C#N)c2C=C3)c1 45316116 PSKCOTOBJCLQRO-QFIPXVFZSA-N 324.383 4.494 30 1 DIEF COc1cc(/C=C/C(O)=C/C(=O)c2ccccc2)cc(OC)c1 103139818 XKXUXEBKBLYQCQ-YCBPJFTGSA-N 310.349 4.042 30 1 DIEF C=C1C(=O)O[C@@H]2/C=C(\COCC(C)C)CC/C=C(\C)CC[C@@H]12 238740389 FEGNYEBPPADXDB-AJIYHZGNSA-N 304.430 4.204 30 1 DIEF N#Cc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1 299857309 FGLQOZQIGZKPTR-UHFFFAOYSA-N 300.361 4.242 30 1 DIEF CCCCCCCCCCCCCn1cc(C(=O)OC)nn1 1772652968 LMJJXKLATFJSDE-UHFFFAOYSA-N 309.454 4.376 30 1 DIEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]3C=C[C@](C)(O)C(=O)C[C@@]3(C)CC[C@H]12 2356678515 JQQHFIYBHXOKCW-AENSMRSESA-N 302.458 4.291 30 1 DIEF CCCCCCCCCCCCCC[C@H](CO)NCC(=O)O 43285254 KPJJOYORVKZELM-QGZVFWFLSA-N 315.498 4.113 30 1 DIEF C=C(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CCC=C(CC[C@@H]12)C(=O)O3 103160151 SUTUDCPEQWVNQA-QQBOBMDFSA-N 318.457 4.162 30 1 DIEF C[C@@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CCCC2=O 169369736 DVVYOMPMEOUSAP-CAAOKMNWSA-N 316.441 4.363 30 1 DIEF C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1ccccn1 205117510 CXJVEJWTPBZESY-RGVLZGJSSA-N 312.373 4.180 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(OC)c1C 587900535 RUSLGSGSJILYHU-UHFFFAOYSA-N 316.784 4.074 30 1 DIEF CCc1nc2cc(C#Cc3cc(Cl)ccc3OC)ccc2o1 587907738 SZFBGZFECOURNL-UHFFFAOYSA-N 311.768 4.452 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C#N)[nH]c2c1 587907855 VTKJOQPTHCQVOG-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF COc1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2cn1 587909042 OFRWQNBZFKHRGQ-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Cl)c1O 587917020 XEOAAQNYTXIQAS-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF CC=C(C)C(=O)O[C@@H]1CC(C)=C2CC(=O)C(C)=C[C@@H]2[C@@H]1C(C)C 2356546396 KSNCJWJBHSJBQD-UHOSZYNNSA-N 316.441 4.392 30 1 DIEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@](C)(CO)CC[C@]21C 2356787852 BRTDAEHTFOZGBC-ZPFUELKYSA-N 306.446 4.013 30 1 DIEF C=CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 5999090 CKWSPVVWIACXHV-UHFFFAOYSA-N 319.445 4.324 30 1 DIEF O=C(CCCC[C@H](S)CCS)Nc1cccc(Cl)c1 49073270 SGYFMPHLOWXUSW-ZDUSSCGKSA-N 317.907 4.457 30 1 DIEF C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(F)cc2)c(O)c1 103267864 FWEMPKFIKHNNQF-YOYBCKCWSA-N 324.351 4.392 30 1 DIEF C[C@@H]1CC/C(=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1 169343934 TZGMJDZQJNZCNM-IDWSFWJTSA-N 316.386 4.306 30 1 DIEF CN(C(=N)Nc1cccc2ccccc12)c1cccc(C#N)c1 299840610 VOWGSRVGWHKWHF-UHFFFAOYSA-N 300.365 4.195 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc2c1 587160485 CPEFYKHATIPMOO-CHWSQXEVSA-N 311.747 4.498 30 1 DIEF C=C(C)COc1ccccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587399944 KYHDLAFRYNEJKH-LJQANCHMSA-N 323.392 4.239 30 1 DIEF C=C(C)CO[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587520922 CMRJTIGMABBRHK-AZUAARDMSA-N 312.409 4.025 30 1 DIEF C=CC(C)=C[C@@H]1OC(=O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]21 2356434657 AAJDXWUEZJHCJH-LJCCNALRSA-N 314.425 4.002 30 1 DIEF COc1c(C(C)C)cc(O)c2c1CCC1=C(C)C(=O)CC[C@]12C 2356712120 QMDCLEYBHPVIBC-HXUWFJFHSA-N 314.425 4.408 30 1 DIEF COc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cn1 36388406 VLZAMRXLDUCZDH-CQSZACIVSA-N 313.784 4.274 30 3 DIEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)OC3=O)C2(C)C 13385195 WAXTXFVEXSJBJW-CZIVKBJPSA-N 316.441 4.082 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CCC1=CC(=O)OC1 14619719 UMVMMXTXAXQGDJ-JXXFODFXSA-N 316.441 4.228 30 1 DIEF biogenic C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 38278029 VBJNSFFFEBGPIC-YVFDZHEOSA-N 318.501 4.165 30 1 DIEF CCCCCCCCC/C(C)=C/CC/C=C/[C@H](O)[C@H](N)CO 84386033 QCUHPIBMMDIRKL-ZUOOWNTHSA-N 311.510 4.090 30 1 DIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\CC/C(CO)=C/C[C@H]12 169370280 KXVIJXIRUBWYDB-URBVYLMCSA-N 316.441 4.250 30 1 DIEF Cc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 473110970 YTOHWPMVDFKOMM-UHFFFAOYSA-N 314.340 4.490 30 1 DIEF COc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1F 587067286 RUVVAHDHIFLVNL-UHFFFAOYSA-N 314.747 4.072 30 1 DIEF CC#CCCCCCCCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587956624 HLVFKHAJVFZGRH-SFHVURJKSA-N 312.417 4.193 30 1 DIEF CC(C)=CC(=O)CC(C)=CC[C@H]1O[C@]1(C)C=CCC(C)=CCO 2356422939 YWIMDMMGJHSTKV-WOJBJXKFSA-N 318.457 4.291 30 1 DIEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 2356511379 HNMFJVHWNMPQGF-ZXUOCUECSA-N 318.457 4.005 30 1 DIEF CC(C)CC(=O)OCc1ccc(C#CC=Cc2ccco2)s1 2356720040 OPCASUWOGKPNAT-UHFFFAOYSA-N 314.406 4.495 30 1 DIEF CCCCCCCCCCCC[C@@H](O)[C@@H](O)CCCC(=O)O 102183426 VAAGTTZMSIIGFU-SJORKVTESA-N 316.482 4.274 30 1 DIEF O=C1Nc2ccccc2S[C@@H]1/C=N/c1cccc(Cl)c1 169689447 MHABNHGCSIYGDS-IREQLNLFSA-N 302.786 4.155 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)cc(C)c2c1 587909068 PBUNIVXZJCXSCM-UHFFFAOYSA-N 323.779 4.311 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2ncccc12 587910950 ATLMWNBLACXEDX-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF CCCCCCCCCCNc1ccnc(NCCN(C)C)n1 1772602793 ZUMMABQMAJHRGO-UHFFFAOYSA-N 321.513 4.003 30 1 DIEF COc1ccc2cc1-c1cc(ccc1OC)CC(=O)C=CCCC2 2356515972 HKXXNWWFCYOSGN-UHFFFAOYSA-N 322.404 4.375 30 1 DIEF C=C1C[C@@]23C(=O)C[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2CC[C@H]1[C@H]3O 2356577486 FKUNRSJLNKRKMY-YZRFIYLOSA-N 302.458 4.125 30 1 DIEF CC1=C[C@@H](C)[C@@H](C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=C(C)C1=O 2356648194 QZHGCEIGJUJDEN-QRVQBPJGSA-N 316.441 4.392 30 1 DIEF CC1(C)C2=C(C=Nc3ccccc3)C[C@@H](O)CN2c2ccccc21 2356745957 GMZNFWJACWWJFX-QGZVFWFLSA-N 318.420 4.205 30 1 DIEF C[C@@H]1C2=CC[C@@H](C)[C@@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@H]1C2=O 2356799930 PMBNNNXGNLUSDK-IWEOLWTKSA-N 318.457 4.053 30 1 DIEF C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2C=O 27563889 VEIJXOFPJWWIIJ-DCXFOUBQSA-N 318.457 4.101 30 1 DIEF C=C1CC[C@]2(c3cccc(O)c3)CCN(CC3CCC3)C[C@@H]2C1 27632529 UVKGSUHEFAQVSN-PZJWPPBQSA-N 311.469 4.492 30 1 DIEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@@]21C 253633839 NXGWVXNWOIYZLE-ZPLOVTKXSA-N 314.469 4.435 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c([N+](=O)[O-])c1C 587899607 GOPZEVMXBVUKDZ-UHFFFAOYSA-N 315.756 4.273 30 1 DIEF COc1ccc(Cl)cc1C#Cc1nc(C)nc2ccccc12 587910676 MYJQUWARNOLPAW-UHFFFAOYSA-N 308.768 4.000 30 1 DIEF C=CC(=C)CC[C@@H]1[C@H](O)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 2356656372 SXYBFSWBBVBTBN-RFXPCRSYSA-N 306.446 4.177 30 1 DIEF CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccccc2)cc1 2356662386 NMXDCRONHRYPPV-UHFFFAOYSA-N 321.376 4.210 30 1 DIEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 14486167 WQBNGXOJBVBQKP-QOHMINSFSA-N 316.441 4.219 30 1 DIEF endogenous,in-man C=CCCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1 27326629 GEXWOANVQHHTNV-UHFFFAOYSA-N 307.865 4.368 30 1 DIEF Cc1ccc(C#N)c(OCCOc2ccc(Cl)cc2Cl)n1 66136230 WRSBCBJQPRBZEA-UHFFFAOYSA-N 323.179 4.026 30 1 DIEF O=C1C2=C(O[C@@H](c3ccc(Cl)cc3)C2)C(=O)c2ccccc21 169326672 LUTGBYHWJJQIKR-OAHLLOKOSA-N 310.736 4.135 30 1 DIEF CCCCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21 391251514 ALAYQDMADCUQMZ-UHFFFAOYSA-N 315.413 4.450 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(CO)=CCCC(C)=CC[C@H]12 2356678164 VJBXUPCUANWSEP-ZGXWSNOMSA-N 304.474 4.395 30 1 DIEF C=C[C@](C)(O)CCC=C(C)CC[C@H](O)C(=C)CCC=C(C)CO 2356817432 DKWNFKQYMSZAIK-PMACEKPBSA-N 322.489 4.066 30 1 DIEF CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccccc1)CCC2 252155 NATLTWZVCBHRJN-LTGZKZEYSA-N 311.385 4.175 30 1 DIEF CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@@](C)(N)CO)C2 49781254 FDWNCOPDJMZWAI-RTWAWAEBSA-N 317.517 4.404 30 1 DIEF CC(C)/C(Cl)=N/OC(=O)Nc1ccc(OC(F)(F)F)cc1 73311598 ZTVMANIEPQFOCX-ZDLGFXPLSA-N 324.686 4.342 30 1 DIEF C[C@@H]1[C@@H]2CC3=C(CC(=O)C=C3)[C@]1(C)CCN2Cc1ccccc1 100719822 KQCFXKSRTUOXPG-GQWLDOHISA-N 307.437 4.133 30 1 DIEF C=C[C@]1(C)CC(=O)C2=C(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1O 2356741686 KAMYJAIOJODGLO-VUBSUSDNSA-N 302.458 4.435 30 1 DIEF CCCCCCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O 95592782 QFXOYTKALBARND-JOCHJYFZSA-N 318.438 4.059 30 1 DIEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1F 103199044 SKAVZHLFDFYTEA-MFKMUULPSA-N 308.784 4.008 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](C)(C#Cc1ccccc1)CC2=O 587488179 IFTIPVKDVJTGEN-NRFANRHFSA-N 320.388 4.120 30 1 DIEF COc1ccc(Cl)cc1C#CC1=C[C@H](C2CCCCC2)ON1 587912507 QNOKFOCLUWEEJW-GOSISDBHSA-N 317.816 4.068 30 1 DIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1F 587915780 VZSAJABQQUONMN-UHFFFAOYSA-N 322.738 4.425 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c(F)cc(N)cc1Cl 587915868 YQLCDVIHRDHOJX-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF COc1ccc(C=CC=CC(=O)CCc2ccc(O)cc2)cc1 2356489825 LIAJVWYMSGZMPR-UHFFFAOYSA-N 308.377 4.172 30 1 DIEF CC(C)c1cc(C=O)c([C@@H]2CCCC(C)(C)[C@H]2C=O)cc1O 2356639395 OIHWMCIDCHCBSH-YOEHRIQHSA-N 302.414 4.437 30 1 DIEF C=C[C@H](C)CC[C@@H]1CCC[C@]2(CC[C@@H](C)[C@H](CCCO)O2)O1 2356705116 VZAZVJQJHJTESF-PJVZLEMVSA-N 310.478 4.442 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C1CCCCC1)[C@H](N)C=O 2356730553 QHKFXHYRWRVXOB-NJZINYGVSA-N 315.501 4.338 30 1 DIEF C=CCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1 13447444 VPEBZCGJOZIELK-QGZVFWFLSA-N 313.828 4.222 30 1 DIEF C=C1CC/C=C(/C)C[C@H]2O[C@@]23[C@@H](C(C)C)C(=O)C[C@]3(C)CC1=O 169292939 GBQBSZHGWQDJFQ-UFQBVNGUSA-N 316.441 4.021 30 1 DIEF C=C1CC[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169307072 VVCJPKYUROBSPS-NRSPTQNISA-N 309.453 4.027 30 1 DIEF CCCCCCCCOC(=O)/C=C\c1ccc(OC)c(O)c1 238780832 XXAONXUZSIUZNS-BENRWUELSA-N 306.402 4.318 30 1 DIEF CC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@]2(C)CCC1=O 253915688 ISMVMNHPEDSOTR-JNRNKGNBSA-N 300.442 4.478 30 1 DIEF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587196854 YXKVALYKULQOFE-LLVKDONJSA-N 324.815 4.306 30 1 DIEF CCCc1c(O)ccc2c1O[C@@]([C@H](C)C#N)(C(C)(C)C)CC2=O 587469912 PYBRKQXWACOGQQ-BLVKFPJESA-N 315.413 4.254 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc(OC(C)(C)C)c1 587905105 KYVOUTLIGOJNCU-UHFFFAOYSA-N 315.800 4.321 30 1 DIEF C=CCc1ccc2c(c1O)C(=O)C[C@@H](c1ccc(Cl)cc1)O2 1857768914 QVQDZTCSERVRJK-INIZCTEOSA-N 314.768 4.481 30 1 DIEF C=C[C@@](C)(O)CCC=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O 2356484360 RCJNRKCNSIKNEE-YLJYHZDGSA-N 322.489 4.353 30 1 DIEF C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356541439 TVNNNAPGBWIBNM-QCXIBVAZSA-N 318.501 4.163 30 1 DIEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 14619721 UMVMMXTXAXQGDJ-RZQQEMMASA-N 316.441 4.228 30 1 DIEF biogenic C=C(CC/C=C(\C)CC/C=C(\C)CO)[C@@H](O)CC/C(C)=C/CO 14654999 QBSXZZOSIOENJV-DVGHIZFTSA-N 322.489 4.068 30 1 DIEF N#Cc1cnc(Nc2ccccc2Cl)nc1-c1ccccc1 28819464 XOOLBBWGXADLTO-UHFFFAOYSA-N 306.756 4.412 30 1 DIEF C=C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 28950313 HZJNRURPDVTSAA-BPSSIEEOSA-N 316.485 4.227 30 1 DIEF C#C/C=C\CCCCC#CCCCCC#CCCCC#CCO 38881866 OZOLQBVPEIWKPL-ARJAWSKDSA-N 308.465 4.469 30 1 DIEF COc1cccc(-c2csc(N/N=C(\C)c3ccncc3)n2)c1 58563628 PPUDDXFCSCHPAW-UDWIEESQSA-N 324.409 4.050 30 1 DIEF C=C1C=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(CO)CC1 59541490 SBRDUTUCFOQHEB-VDWQKOAOSA-N 300.442 4.047 30 1 DIEF Cc1nc(C#Cc2cncc(CCc3ccccc3)c2)cs1 137243333 QNEZAUBGBZPAQV-UHFFFAOYSA-N 304.418 4.032 30 1 DIEF C[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253669672 GZSCFURMBHMSCE-MFQJUOAESA-N 300.442 4.333 30 1 DIEF N#Cc1cc(F)ccc1-c1nc2cc(Br)ccc2[nH]1 587157416 LEMGDWDOTULIPB-UHFFFAOYSA-N 316.133 4.003 30 1 DIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cnc3ccccc3c2[nH]1 587191511 QTWRYZYQVXVODL-GFCCVEGCSA-N 314.348 4.123 30 1 DIEF COc1ccc(CCC(=O)c2coc3cc(C#N)ccc23)cc1 587279512 XCCTUGTXEWFNDF-UHFFFAOYSA-N 305.333 4.129 30 1 DIEF CCCCCCC[C@@H](O)CC(=O)CCc1cccc(OC)c1 1772583477 OULKRCJMAKRLHJ-QGZVFWFLSA-N 306.446 4.308 30 1 DIEF C=C1C[C@H]2C=C[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@]34COC)[C@@]1(C)O[C@H]21 2356354635 NYSWEDLWYPSASD-LEFPEGQHSA-N 314.469 4.365 30 1 DIEF CC1=CCCC(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@@H]2CCC(C)=CCC1 2356804566 ZGAZCBMAGKPFFL-HBFSDRIKSA-N 316.441 4.490 30 1 DIEF COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C#N)cc1 38193016 ZOMOTLMYEXEKHH-QAPCUYQASA-N 322.408 4.036 30 1 DIEF CCCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1 103181711 LOFNDUGKJJEFHA-UHFFFAOYSA-O 307.458 4.287 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C(C(C)=O)=C\C[C@@H]12 238780570 JDQTWBYKDQDUAX-DBKMTCKYSA-N 314.425 4.456 30 1 DIEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C[C@@](C)(CO)CC[C@@]21C 2356787850 BRTDAEHTFOZGBC-WYTQMRBSSA-N 306.446 4.013 30 1 DIEF C=CCOc1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1 27524941 BKQNPACXBPPXKF-OUKQBFOZSA-N 324.376 4.165 30 1 DIEF Fc1c(F)c(F)c(/C(Cl)=N/Nc2ccccc2)c(F)c1F 27623816 WITUJHXPONLPNG-BKUYFWCQSA-N 320.648 4.395 30 1 DIEF C/C1=C/[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC/C(C)=C/CC1 34532045 FVNDVDDHIZTLES-RFLNJBQPSA-N 320.473 4.157 30 1 DIEF C=C[C@@]12C=C(C)C(=O)C=C1[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2 136614295 ZPATWKILZVWPAI-RARDXLECSA-N 300.442 4.211 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1Cl 587899373 AANYVOYRMWKERQ-UHFFFAOYSA-N 322.147 4.310 30 1 DIEF C=C(C)C1=CC[C@@]2(C)[C@H](C1)[C@](C)(O)CC[C@H]2OC(=O)C(C)=CC 2356645617 XMDMEQOAZQBUBL-KVPLUYHFSA-N 318.457 4.328 30 1 DIEF C=C[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13736388 ARRQBDZYCGGZAB-NRPQEYHISA-N 312.453 4.500 30 1 DIEF COc1ccc(/C=C/C(=O)c2ccc3occc3c2O)cc1OC 15119347 BJRPKUAESAVDDK-ZZXKWVIFSA-N 324.332 4.052 30 1 DIEF Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1 95586496 PIYAEPXKBYRWOR-MDZDMXLPSA-N 306.390 4.410 30 1 DIEF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cccc(C#N)c2[nH]1 587070700 UQQUWYRZSSDVQS-LLVKDONJSA-N 323.783 4.464 30 1 DIEF COc1ccc(Cl)cc1C#CCc1cc([N+](=O)[O-])ccc1C 587898491 LECFOBACMGPZJX-UHFFFAOYSA-N 315.756 4.159 30 1 DIEF CCCCCCCCCN(C)c1ccc(F)c(C(N)=O)c1F 1857615487 OSKDWASHARBLOY-UHFFFAOYSA-N 312.404 4.251 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC=C2[C@H](C(C)C)C(=O)C[C@]2(C)CC1=O 2356473157 VRQFTDZLAVZHMF-LWYYNNOASA-N 316.441 4.021 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)C)C(=O)OC[C@@H]12 2356659958 ZSANGTDQAZWEAX-HGKSCXNLSA-N 316.441 4.202 30 1 DIEF COc1ccc(/C=C/C(=O)c2ccc(N3CCCC3)cc2)cc1 103272874 ZKXDUBHGZWYXPH-AWNIVKPZSA-N 307.393 4.192 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1ccno1 587902684 LQQGXQOHZZWAOE-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(Cl)c1F 587916521 NWEHPIPGCXBHBS-UHFFFAOYSA-N 311.139 4.247 30 1 DIEF C=C[C@]1(C(C)(C)C)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962563199 FLPIWSSYIMOAGA-BFUOFWGJSA-N 303.446 4.008 30 1 DIEF CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)CC1=O 2356313531 GYBGISLVORKLBN-XWEKQSDMSA-N 302.458 4.125 30 1 DIEF C=C(CC/C=C(\C)CC(=O)C=C(C)C)[C@@H](O)CC/C(C)=C/CO 15113960 UAAZTLQDFUORHE-BRMFGTPPSA-N 320.473 4.274 30 1 DIEF COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@@H]2C#N)c1 38193027 CTGCQIZEHQATGZ-MAUKXSAKSA-N 322.408 4.036 30 1 DIEF CCOc1cc(OCC)c2c(c1)O/C(=C\c1ccccc1)C2=O 103177800 AYQOGMSCGZFXMT-YVLHZVERSA-N 310.349 4.100 30 1 DIEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2C[C@H]1O 257391424 BXDBZZUQTQKCEI-ZLDOSZBNSA-N 304.474 4.083 30 1 DIEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1Cl 587900186 KKMAIKYHVSACCS-UHFFFAOYSA-N 302.160 4.273 30 1 DIEF C=C1CCC[C@@]2(C)[C@H]1C[C@@]1(C)CC[C@](O)(C(C)C)C1=C[C@H]2O 2356699738 HSBPGFOUOKDOMN-VRCPBSEVSA-N 304.474 4.227 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(C1CCCCC1)[C@@H](N)C=O 2356730551 QHKFXHYRWRVXOB-CKYBETCLSA-N 315.501 4.338 30 1 DIEF CC(C)(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N 13781039 XXSMPEVNKSVFJI-UHFFFAOYSA-N 308.307 4.341 30 1 DIEF C=C1CC[C@H](Br)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 14860968 AREFYVKPYJWXLV-UKTARXLSSA-N 301.268 4.293 30 1 DIEF biogenic CCCCCCCCNC(=O)c1ccc2nc(C)cc(N)c2c1 43278790 DGLZIDKXVUTQLC-UHFFFAOYSA-N 313.445 4.216 30 1 DIEF C=C(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1 66156464 OABJBAAKILEJBW-UHFFFAOYSA-N 315.756 4.324 30 1 DIEF CC1=C(O)C(=O)C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)(C(=O)O)CC[C@@]12C 101691797 LPHDABIHBXFBNX-KRJMWWHISA-N 320.429 4.105 30 1 DIEF N#Cc1cccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587020933 DCUQTGNPSJJGCH-UHFFFAOYSA-N 316.389 4.149 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc([C@@H](C)O)ccc1Cl 587899475 BFPXGYIPWPCVBQ-LLVKDONJSA-N 321.203 4.455 30 1 DIEF CCCC[C@H](CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21 3169435 GWDHXXKYPGMILC-ZDUSSCGKSA-N 321.428 4.255 30 3 DIEF O=C1C=CC=C/C1=C1/C[C@H](c2ccccc2)N(c2ccccc2)N1 103917803 HUUOOAFCWQWRDC-LNEUUDGLSA-N 314.388 4.092 30 3 DIEF C=C(C)[C@H]1CCC(=C)[C@@H](OC(C)=O)CCC(=C)[C@@H](OC(C)=O)C1 15255498 VCCQYOUFYQWLLH-FHWLQOOXSA-N 320.429 4.119 30 1 DIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccs2)n1 29125871 GXAKNKZUSRILPP-UHFFFAOYSA-N 306.312 4.123 30 1 DIEF C=C1CC[C@@H](O)/C(C)=C\C[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 140259736 QEFUIYPZZDZRMH-HKKMTEITSA-N 304.474 4.393 30 1 DIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@](C)(CC#N)[C@H]1CC#N 299861884 IUDMTMVNYMXPMP-FSGKZVOOSA-N 308.425 4.328 30 1 DIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587899980 IHYIHHSAXZKIBJ-UHFFFAOYSA-N 316.784 4.156 30 1 DIEF CCCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@H](C)O1 1857633978 ZGNIXHQDTHZTEH-WCQYABFASA-N 322.401 4.159 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C(=O)C1 2356503801 TVYGAJGRAAEXLR-PIKOESSRSA-N 300.442 4.500 30 1 DIEF CCOc1ccc(N2CCCC2=Nc2ccccc2C#N)cc1 2356820640 FMZFHDWCQAITIB-UHFFFAOYSA-N 305.381 4.287 30 1 DIEF CC(=O)n1c(/C=N/c2ccc(Cl)cc2)c(O)c2ccccc21 13638412 QOZAEQOCJZDXTM-VXLYETTFSA-N 312.756 4.411 30 1 DIEF C=CCN(C)[C@@H]1Cc2cc(F)c(OC)cc2[C@H]1c1ccccc1 13642466 BAUQGQAEHJLCHX-UYAOXDASSA-N 311.400 4.009 30 1 DIEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)CC[C@H]1C 257561084 VAQFTHFEFSWPGQ-DABHTEOTSA-N 306.490 4.475 30 1 DIEF endogenous,in-man O=C(/C=C/c1ccccc1-c1ccc(F)nc1)c1cccc(O)c1 299861239 HYWJLJCTGMNCQR-CSKARUKUSA-N 319.335 4.489 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]cc(C#N)c12 587911016 FBHGQFWMIGVVTO-UHFFFAOYSA-N 306.752 4.101 30 1 DIEF COc1cc(F)c(C#Cc2cc(Cl)ccc2OC)c(F)c1 587915829 WVHONVOGEAOZLL-UHFFFAOYSA-N 308.711 4.035 30 1 DIEF C[C@]12CCC(=O)C(S)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 1857571702 KIUNBUZCKHWNHF-YJBRQLBASA-N 318.482 4.345 30 1 DIEF O=C(O)CCCC#CC=CCCCCC#CC=CBr 2356570718 SZAPXCHRVBBPHP-UHFFFAOYSA-N 323.230 4.273 30 1 DIEF C=C[C@]1(C)CC[C@@]2(C)[C@H]3CC(=O)[C@@H](O)C(C)(C)[C@@H]3CC[C@@H]2C1 2356707884 AITVVDKMCRXNJO-NGZXWKFYSA-N 304.474 4.371 30 1 DIEF CC1=C[C@H](O)CC(C)=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@H]2CC1 2356787412 BKMZKRNFKRICFB-LEAZDLGRSA-N 318.457 4.077 30 1 DIEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(CO)=CCC[C@H]21 14927902 VAQFTHFEFSWPGQ-ONSCTEFMSA-N 306.490 4.475 30 1 DIEF endogenous,in-man CC(C)C1=C(O)C(=O)C=C2C1=CC(=O)[C@H]1C(C)(C)CCC[C@]21C 85913643 FJUSKWFHSTVMNR-AZUAARDMSA-N 314.425 4.305 30 1 DIEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@]1(C)O[C@H]13 100782561 SVKMTDSTFGJBCS-CGMZXVORSA-N 302.458 4.366 30 1 DIEF endogenous,in-man CN(C)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299828598 RVSWJJUCVKQQRU-XNTDXEJSSA-N 323.436 4.303 30 1 DIEF C=C(C)[C@@H]1CC[C@H](C)[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446218 AWVVXKNADVJKOY-YNRUKEMPSA-N 312.409 4.194 30 1 DIEF CCCc1c(O)ccc2c1O[C@@](CS)(C(C)(C)C)CC2=O 587489260 BWPOCGPYKFLKSI-KRWDZBQOSA-N 308.443 4.025 30 1 DIEF Cc1cccc(NC(=O)c2ccc(-c3cccc(C#N)c3)o2)c1 28972666 TZPWIPWITVWYPT-UHFFFAOYSA-N 302.333 4.379 30 1 DIEF N#Cc1cc(C(=O)c2ccc(F)cc2)n2c1ccc1ccccc12 38440892 PIBNDYFDCIRALS-UHFFFAOYSA-N 314.319 4.334 30 1 DIEF Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)c1 95873093 VPRXHCBUPYMFPV-KRWDZBQOSA-N 321.424 4.227 30 1 DIEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(C(F)(F)F)cc1 103180883 VTBWAKNQUFGUGZ-GWCFXTLKSA-N 312.335 4.068 30 1 DIEF O=C(/N=C1\CCCCCN1)Nc1c(Cl)cccc1Cl 169315625 JITIKWXQQPDYFY-UHFFFAOYSA-N 300.189 4.087 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c2[nH]cnc12 587911326 DWKMOPTYOUEDIF-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CCCCCCCC[C@@H]1CCCc2[nH]c(CO)c(OC)c(=O)c21 653850049 DDWNKXWEQSXNNX-CQSZACIVSA-N 321.461 4.046 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@H]2C1 2356396334 IKYRTDCRZLGSRA-NGDUPAHQSA-N 304.474 4.083 30 1 DIEF C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@]2(O)CC1 2356402834 RXEQRZFQTQKNLN-MDNKFWRPSA-N 302.458 4.435 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC(=O)C(C)=CC[C@@H]12 2356631743 MWYQRKSBBTVTOQ-PKOBYXMFSA-N 314.425 4.456 30 1 DIEF C=C[C@](C)(O)CC[C@]1(O)[C@H](C)CC[C@@H]2C(=C)[C@H](C)CC[C@]21C 2356792948 KCVJVDNYQZDCJH-GFBDQPOWSA-N 306.490 4.473 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@H](CO)[C@H](CC[C@@H]21)C3 100780602 ACXLVKYMISNUFD-SCCUFHEXSA-N 304.474 4.207 30 1 DIEF endogenous,in-man C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CC/C(C)=C\CC/C(C)=C\C[C@H]12 169369979 YOAADYNXXZGBQN-DLZNCMLESA-N 316.441 4.489 30 1 DIEF C=CCc1cccc2nc(-c3cc(F)c(OC)c(F)c3)[nH]c12 587134570 JSZLQTAKYLVEHK-UHFFFAOYSA-N 300.308 4.245 30 1 DIEF CCCCCCCCCCc1ccc2c(O)nc(O)nc2n1 587560706 DOMGXTUZRIPBMZ-UHFFFAOYSA-N 303.406 4.119 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2[C@H](O)CC(C)=CCC[C@@]2(C)O[C@H]2CC1 2356331367 ZLZPIHHAJYNCAU-DOADOZAASA-N 318.457 4.077 30 1 DIEF C=C[C@]1(C)CCC(=O)[C@@]2(C)CCCC(C)(C)[C@H]2C=CC(=O)O1 2356440310 WJZRVHVTAIZASV-ZMYBRWDISA-N 304.430 4.226 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC=C2[C@@H](C(C)C)C(=O)C[C@@]2(C)CC1=O 2356473158 VRQFTDZLAVZHMF-MTQWCTHYSA-N 316.441 4.021 30 1 DIEF CCCCCCCCC=CC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 2356553147 PRVBRHBWWSPESP-MAUKXSAKSA-N 311.466 4.140 30 1 DIEF C=C[C@](C)(O)CC[C@]1(O)[C@H](C)CC[C@@H]2C(=C)[C@H](C)CC[C@@]21C 2356792951 KCVJVDNYQZDCJH-XVMGYKCHSA-N 306.490 4.473 30 1 DIEF C=C1CCC=C(C)C[C@@H]2[C@H](CC=C(C)[C@H](O)C[C@H]1O)C2(C)C 2356805131 ZPVVECCNMLRGIO-WJFTUGDTSA-N 304.474 4.393 30 1 DIEF CCC[C@]1(CC(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21 17374 WHKOTVSECPPDCI-LJQANCHMSA-N 310.397 4.197 30 1 DIEF N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1[C@@H]2O 45254293 OXFOFNYOKZJKMZ-OAQYLSRUSA-N 310.356 4.186 30 1 DIEF C=C1[C@@H](OC(=O)C=C(C)C)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 85887387 MZPCWAQWDXGSCO-HCRFKLIVSA-N 316.441 4.248 30 1 DIEF in-man COc1ccc(Cl)cc1C#Cc1ccc(F)c(C)c1[N+](=O)[O-] 587915212 LOYTYIFQPBXHKD-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)[C@H](O)C2=O 2356670622 VXHXPUWLVSAWNZ-PMTYORKPSA-N 302.458 4.435 30 1 DIEF CC(N[C@@H]1CCC[C@@H]1Cc1ccco1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356740526 OUDJFFXQVMRUTG-DEWZPKMOSA-N 313.441 4.099 30 1 DIEF C=C(C)C1=CC=C(C)CCC(=O)[C@H](C)CC[C@@H](O)[C@](C)(O)CC1 2356782695 KBGILZAVPNGPNK-NSISKUIASA-N 320.473 4.107 30 1 DIEF O=C(O)CCc1ccc(C#Cc2ccccc2C(F)(F)F)cc1 95593563 HMVPJCLYENCKSY-UHFFFAOYSA-N 318.294 4.122 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(O)C1)C(C)(C)CC[C@H]3O 238772973 AWROTXOXYCTXGN-BTRLNHGYSA-N 306.490 4.307 30 1 DIEF CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](C)N 238784600 AVPKNQBMQQIHGU-OKZBNKHCSA-N 301.515 4.147 30 1 DIEF C#CCC1(C(=O)c2coc3cc([N+](=O)[O-])ccc23)CCCCC1 587279360 GUCGQMZWVUGKGG-UHFFFAOYSA-N 311.337 4.498 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(N)c1F 587915997 ZPDVBSNOAIQMEX-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c2c1C(=O)CC2 587917326 GBNPGTZEOVNORO-UHFFFAOYSA-N 314.743 4.016 30 1 DIEF C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@H]2CC1 653745697 MPLYEXOKPPYAHF-KCMORZRYSA-N 304.474 4.083 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@@H]3C(C)(C)C=CC[C@@]23C)C1=O 2356616025 PMJWWDVGNKJKIT-ZUOKHONESA-N 314.425 4.305 30 1 DIEF CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)([C@H]3CO3)CC[C@@H]12 38960799 NQXNNCAQMVIHBL-DFNWWWCKSA-N 320.473 4.135 30 1 DIEF CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)[C@H](CCCC)O1 43131966 BQYVBCJENILKAK-IMEUCPQMSA-N 321.461 4.409 30 1 DIEF in-vivo C=C[C@@]1(C)CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1 473165428 CBERMJGZJKAJQG-QKAWHGFOSA-N 304.474 4.371 30 1 DIEF Cc1ccc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1C#N 587188087 NWRKIFMAVZMCPC-UHFFFAOYSA-N 303.699 4.342 30 1 DIEF C=C[C@]1(C)CC[C@]2(C)C3=CC(=O)[C@@H]4C[C@]4(C)[C@@]3(O)CC[C@H]2C1 2356486577 XNYPADCVPUHEKE-ISOIESLYSA-N 300.442 4.045 30 1 DIEF C=C(C)C1=CC[C@@]2(C)[C@H](C1)[C@@](C)(O)CC[C@H]2OC(=O)C(C)=CC 2356645614 XMDMEQOAZQBUBL-HNJRGHQBSA-N 318.457 4.328 30 1 DIEF CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]2[C@H](O)C1=O 15164905 WTPSYXFTGTUODI-QWFCFKBJSA-N 316.441 4.305 30 1 DIEF C=C1CCC[C@H]2[C@@](C)(C/C=C(/CO)CCO)[C@H](C)CC[C@@]12C 29398304 NBPWWJMJHHMTHU-DWYHWVKLSA-N 306.490 4.476 30 1 DIEF CO/N=C1\CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 38807119 ZLRNBJQKNLHALG-LDHZMDBFSA-N 319.489 4.392 30 1 DIEF CCCCCCC=CCCCC(=O)C1=C(O)[C@@H]2CCCN2C1=O 2356323530 CEGXALHNHLDMPM-HNNXBMFYSA-N 319.445 4.069 30 1 DIEF C[C@]1(C=O)CCC[C@]2(C)[C@H]1CC[C@@]13C=C(CO)[C@@H](CC[C@@H]12)C3 2356570465 JHDXFOYSDHJKKR-ZABSUHAISA-N 302.458 4.127 30 1 DIEF CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@@H]2/C=C/c1ccoc1 15164705 WXFNTSIVLQOLIB-CMJFGQFFSA-N 314.425 4.243 30 1 DIEF COc1ccc(-c2csc(N/N=C(/C)c3ccncc3)n2)cc1 66103907 YWNNNWZIDPNAMY-NDENLUEZSA-N 324.409 4.050 30 1 DIEF CCN(CC)Cc1cccc(C(=O)/C=C/c2cccc(OC)c2)c1 96905765 CQXYNNUQCPDGSV-OUKQBFOZSA-N 323.436 4.433 30 1 DIEF C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccn1 169329366 MZJRWAHOKZQMFF-UDWIEESQSA-N 308.410 4.350 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C(O)=C(/CO)CCO 253634475 OBPMEEJWVNFCTQ-KQMHYXHKSA-N 322.489 4.362 30 1 DIEF C#CC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253635835 GFGIGWKDEBZVMT-UOWGCLHESA-N 324.464 4.337 30 1 DIEF CCCC1(c2nc3cc(C#N)cc(Br)c3[nH]2)CCC1 586877520 BMVWTLOYVDZNRG-UHFFFAOYSA-N 318.218 4.419 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@@H]([C@H]5CO[C@@](O)(C5)C4(C)C)[C@H]2CC[C@H]1C3 2356409312 FNNFFTBCXUXNMO-RAXJPPKFSA-N 302.458 4.140 30 1 DIEF C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13 2356512704 BQDQUFADQUPXAM-HNXXTFFGSA-N 309.453 4.364 30 1 DIEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)CCC)[C@@H]2C1 14451845 GXXUFKZRHWQTJQ-SIXWZSSISA-N 320.429 4.113 30 1 DIEF biogenic CCCCCCCCCCCCNC(=O)C[n+]1ccccc1 43379746 VLNCGCAPMYAGNC-UHFFFAOYSA-O 305.486 4.011 30 1 DIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(C)C)cc2)cc1 142338793 NWVDZLLRRZKLBZ-QGZVFWFLSA-N 319.448 4.277 30 1 DIEF CC(=O)N[C@H](C)c1ccc(C#Cc2ccc(OC(C)C)cc2)cc1 169706137 ITOCLISGZMIZFT-MRXNPFEDSA-N 321.420 4.071 30 1 DIEF C[C@H]1C(=O)C=C2[C@@H](CC[C@@H](O)C2(C)C)[C@]1(C)CCc1ccoc1 238758009 KRLGALLDUXJJQN-ASCUOWJESA-N 316.441 4.161 30 1 DIEF N#Cc1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1 587098822 XEZJNGAJQUQJPB-UHFFFAOYSA-N 305.234 4.259 30 1 DIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ccc(Cl)nc12 587911725 OQLSBJMTPBWVKR-UHFFFAOYSA-N 317.175 4.278 30 1 DIEF CCCCCCC[C@H](O)CC(=O)CCc1cccc(OC)c1 1772583476 OULKRCJMAKRLHJ-KRWDZBQOSA-N 306.446 4.308 30 1 DIEF CC1=CC(=O)C[C@H](C)C[C@@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@H]32 2356306974 LVOOBOPNPZHQFG-RDOJZNBBSA-N 316.441 4.370 30 1 DIEF C=C(C)[C@@H]1C[C@]2(C)C(=CCC[C@@H]2C)C(=O)[C@H]1OC(=O)C(C)=CC 2356380882 URHAAYWLHUIMAD-OFVDUGFESA-N 316.441 4.392 30 1 DIEF C=C1C(=O)[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 1609430 WQBNGXOJBVBQKP-PCBSZVIASA-N 316.441 4.219 30 1 DIEF in-man Cc1cc(C)c(COc2cccn3c(CC#N)c(C)nc23)c(C)c1 27989071 CYAISFQURCRLJS-UHFFFAOYSA-N 319.408 4.213 30 1 DIEF N#Cc1ccc(-c2cncc(-c3cc4ccc(O)cc4[nH]3)c2)cc1 73139458 SXIDCDVJCQQXAU-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(C(C)C)cc1)N2 100752548 LIYFMJURJHEEJY-MFOYZWKCSA-N 323.392 4.477 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(\C)CC[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12 166199280 UAHPLSNQJJUUKS-BIQXEHCOSA-N 316.441 4.489 30 1 DIEF C=C(CC/C=C(/C)CC/C=C(/C)CC(=O)C=C(C)C)[C@H](O)CO 205738842 WALNBYJTLJXJLX-VSBZOYHESA-N 320.473 4.274 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NO)CC[C@@]43C)[C@@H]1CC[C@H]2O 2356306457 CCDNGLFWWXCDAW-KZYORJDKSA-N 303.446 4.140 30 1 DIEF C=C[C@](C)(O)CCC=CCCC=C(C)COC(=O)C(C)=CC 2356759139 LCAYDRNPXBOYQE-IBGZPJMESA-N 306.446 4.496 30 1 DIEF CCCCCCCOc1ccc(CC[C@@](N)(CO)CCC)cc1 14096094 DLKBNXBHDBBGAQ-HXUWFJFHSA-N 321.505 4.458 30 1 DIEF CCCCCCCCC[C@@]1(c2ccccc2)OC(=O)NC1=O 44070122 YLTYTVMUCPQFQH-SFHVURJKSA-N 303.402 4.289 30 1 DIEF CCCCCCCCCCOC(=O)CCCCCNC(=O)O 44138193 FQDYMXMIMRWJTM-UHFFFAOYSA-N 315.454 4.498 30 1 DIEF O=C1CCCC2=C1[C@H](c1ccco1)C1=C(O)c3ccccc3C1=N2 104106645 ICFHVFJYTVIPFL-KRWDZBQOSA-N 317.344 4.156 30 1 DIEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@@H]2CC[C@@]1(C)O 238768916 UEWVIJOFBJOAGV-MFKWGIFDSA-N 306.490 4.475 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1Cl 587901322 ZELGOWHEEWGKSX-UHFFFAOYSA-N 305.160 4.214 30 1 DIEF Fc1cc2[nH]c(C#Cc3ccccc3)nc2cc1C(F)(F)F 587953935 XMKLYSHNVNPSNG-UHFFFAOYSA-N 304.246 4.121 30 1 DIEF CC(C)Nc1sc(C(=O)c2ccc(Cl)s2)cc1C#N 1857567501 QQEMYRUPMWCCHH-UHFFFAOYSA-N 310.831 4.386 30 1 DIEF C=C1[C@H](O)[C@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@H]2C(=O)C[C@H]1C3 2356621291 UZNMRHPFFCKMCN-FUALLXEGSA-N 302.458 4.125 30 1 DIEF C=C[C@](C)(O)CC[C@@H]1C(=C)[C@@H](O)C[C@H]2C(C)(C)CCC[C@@]12C 17003411 ANTWOQSCTZFYJO-ORZNMBHWSA-N 306.490 4.473 30 1 DIEF CN(C)CC/N=C1\c2ccccc2[C@H]2C[C@@H]2c2ccc(Cl)cc21 27081387 MGHIEEBHTYMXQR-LNQCCUSDSA-N 324.855 4.324 30 1 DIEF N#Cc1ccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2c1 587131330 FJXDWEGGIJYIPH-UHFFFAOYSA-N 309.319 4.316 30 1 DIEF N#CCc1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12 587644959 SCCJBWIZCJSDJM-UHFFFAOYSA-N 311.728 4.463 30 1 DIEF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587952341 PCEXQKWINJHWHY-DWQUBVKVSA-N 322.412 4.353 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CCC[C@]3(C)O[C@H]3C[C@H]12 2356512690 BEMGLPAUVPEFGM-XSYGEPLQSA-N 316.441 4.489 30 1 DIEF CC(=O)CCCC(C)=CCCC1=C[C@@](O)(C(C)C)CCC1=O 2356519758 ONHZXSHEAKBBMW-LJQANCHMSA-N 306.446 4.149 30 1 DIEF CC1=C[C@H](O)CC(C)=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC1 2356787409 BKMZKRNFKRICFB-FFGOWVMKSA-N 318.457 4.077 30 1 DIEF C=C/C(=C/C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)CO 144861230 WQMFCKGZGOSYJD-ZKLPNHAASA-N 318.457 4.345 30 1 DIEF C=C1C(=O)O[C@H](CCc2ccccc2)[C@@H]1CCc1ccccc1 299829281 RJPJTORCLPJVCS-WOJBJXKFSA-N 306.405 4.350 30 1 DIEF O=C(/C=C/c1cccc(Cl)c1)c1c(O)ccc2c1SCO2 299836599 NQXIFJWQARYBTH-SNAWJCMRSA-N 318.781 4.384 30 1 DIEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc2c1 587160488 CPEFYKHATIPMOO-STQMWFEESA-N 311.747 4.498 30 1 DIEF CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2356581666 FMTFEIJHMMQUJI-CGTJXYLNSA-N 316.441 4.392 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C(=O)[C@H]2CC[C@H](C)[C@@](C)(CC1)[C@H]2C=O 2356678150 VEIJXOFPJWWIIJ-CNFQODSWSA-N 318.457 4.101 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=CC=C([C@](C)(O)CO)CC1 2356789132 CXUSDYSQRSAHMT-AQNXPRMDSA-N 320.473 4.060 30 1 DIEF CCCCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3188822 FRXPVAUOSRDYQZ-UHFFFAOYSA-N 320.151 4.003 30 1 DIEF biogenic CC(C)N(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29232808 RPPPMWQWDWOYTL-SOFGYWHQSA-N 324.468 4.392 30 1 DIEF O=C1C(O)=C(O)c2cccc3ccc(-c4ccc(O)cc4)c1c23 34422647 CFIUGIYVJPSAET-UHFFFAOYSA-N 304.301 4.193 30 1 DIEF endogenous,in-man C=C(C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@@](C)(O)C3 95911472 IPQYREFAGRPQPJ-YDMLNEHTSA-N 320.473 4.401 30 1 DIEF biogenic,in-vitro C/C1=C/[C@H]2O[C@](C)(CC[C@@H]2[C@@]2(C)CO2)[C@@H](O)CC/C(C)=C\CC1 169356140 FVNDVDDHIZTLES-ACEVODLMSA-N 320.473 4.157 30 1 DIEF C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]2[C@H]1CC[C@]2(C)O 238732205 XFBCJOYFVNNVKZ-GQNJLHKYSA-N 306.490 4.307 30 1 DIEF C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)CC/C=C(\C)C[C@@H](O)C=C(C)C 238750861 YLZJACPBIZCWRA-NPFWMTFPSA-N 322.489 4.064 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc([N+](=O)[O-])c1C 587917007 WPLINGMCAOEIDP-UHFFFAOYSA-N 319.719 4.104 30 1 DIEF C=C1CC[C@@H]2[C@@H](C)CC[C@H](C(C)(C)O)[C@@H]2C=C(C)CC[C@H]1O 1911577954 OMDKVAOUOKRDSS-SXXASDTRSA-N 306.490 4.473 30 1 DIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C=O 2356369172 VZHQDHQAMFXIJW-KKMIJOEASA-N 300.442 4.333 30 1 DIEF C=C(C)C(=O)O[C@@H]1CC=C2Cc3occ(C)c3C[C@@]2(C)[C@H]1C 2356586865 QQVRIMHAWJJLMU-CRFBAAHOSA-N 300.398 4.147 30 1 DIEF C=CCc1ccccc1C[C@]1(OCC)OC(=O)c2ccccc21 1631808 PHYYDUBHPOXQAC-FQEVSTJZSA-N 308.377 4.018 30 1 DIEF N#Cc1ccc(C2=NO[C@H]3CCCCC[C@@H]23)c(C(F)(F)F)c1 95574902 BCVYSUNPFXKMQP-OCCSQVGLSA-N 308.303 4.260 30 1 DIEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 103167613 KMWXZPWSTMZZQZ-OAQYLSRUSA-N 314.388 4.190 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@]21CCC 299809329 PNQURNGYGBFVPX-CBPXPLCBSA-N 324.464 4.337 30 1 DIEF CCOc1ccc(N=C/C=C(\O)c2ccccc2)c([N+](=O)[O-])c1 299872430 OSWGALFTFALJCN-RKRLNGQISA-N 312.325 4.295 30 1 DIEF aggregator CCCCCCCCC[C@@H](O)C#CC#C[C@H](O)CCCCC 473130349 KNHYNYZDPIGDIH-WOJBJXKFSA-N 306.490 4.436 30 1 DIEF C/C=C(\C)[C@](O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 653858704 RUSCPZZVDILQDB-DGDCUBRUSA-N 323.236 4.293 30 1 DIEF C=C[C@](C)(O)[C@@H]1C[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C(=O)O1 2356616151 QOFQWOMFHBNCOY-GTXWJXBTSA-N 318.457 4.018 30 1 DIEF O/N=C(\CSc1ccncc1)c1cc(Cl)sc1Cl 95578753 TWKCNFRBCCKQNB-OQLLNIDSSA-N 319.238 4.421 30 1 DIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3 138876982 CNFJKVOXPKJCBT-OQTPBVATSA-N 302.458 4.125 30 1 DIEF C=C[C@]1(C)CCC(=O)[C@@]2(C)CCCC(C)(C)[C@@H]2/C=C\C(=O)O1 238746248 WJZRVHVTAIZASV-RSDVVFHSSA-N 304.430 4.226 30 1 DIEF C=CCc1cccc2nc(-c3c(F)ccc(F)c3OC)[nH]c12 587132394 FDWFHTHKQTVPGK-UHFFFAOYSA-N 300.308 4.245 30 1 DIEF COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)c(OC)c1 587921691 SCCIDJLIDOUTOW-UHFFFAOYSA-N 322.389 4.366 30 1 DIEF CCCCCCCCCCSC(=S)N[C@H]1CCOC1=O 1857569679 GQIFWVHDQGTBDO-ZDUSSCGKSA-N 317.520 4.050 30 1 DIEF C=CC(=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C)CO 2356587771 WQMFCKGZGOSYJD-BWPNAZKDSA-N 318.457 4.345 30 1 DIEF C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1nccs1 95575945 YLMYUSODMOYQSL-NVMNQCDNSA-N 318.402 4.242 30 1 DIEF C=CCc1cccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c12 586881555 XILHWKRXLHHBQP-VAWYXSNFSA-N 304.349 4.056 30 1 DIEF C/C1=C\CC[C@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H](O)CC1 1772602931 ARTVDMKLQDTMGX-JOHZDJNTSA-N 322.489 4.379 30 1 DIEF O=C(O)CCCCCCC[C@@H]1O[C@H]1CC=CCCCCCO 2356567148 JGMIHDBBTJHADQ-IRXDYDNUSA-N 312.450 4.068 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H](O)[C@@H](C(C)(C)O)CC1 2356795377 LXQCWNJHELXWBL-XFKSJGNHSA-N 322.489 4.139 30 1 DIEF N#Cc1ccc(-c2c(-c3ccncc3)[nH]c3ccc(C#N)nc23)cc1 40953187 VERQQIFLZWACIC-UHFFFAOYSA-N 321.343 4.035 30 1 DIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1NC1CCCCC1 73198731 IKVUIHQQMSFWMG-UHFFFAOYSA-N 307.401 4.145 30 1 DIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\CO)CC/C=C(/C)CC[C@@H]12 195184884 ZMVCRUREHOFWFQ-HPQSARJHSA-N 316.441 4.250 30 1 DIEF COc1ccc(S)cc1C#Cc1cc(Cl)ccc1OC 587918687 FHTZVOQVQLXDOW-UHFFFAOYSA-N 304.798 4.046 30 1 DIEF C=C(C)[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)[C@@H]1OC(=O)C(C)=CC 2356660824 NTYMIMLHNRSWPJ-AIUZKBQUSA-N 316.441 4.392 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(C1CCCCC1)[C@H](N)C=O 2356730552 QHKFXHYRWRVXOB-DIWIZPKQSA-N 315.501 4.338 30 1 DIEF C=C1CCC[C@@]23CO[C@@H](C2)C2=C(C(C)C)CC[C@]2(C)C[C@]13O 15159610 GNMDLUYPNGIDTC-RNQOJCNYSA-N 302.458 4.389 30 1 DIEF biogenic COc1ccc(CNc2ccnc3ccc(C#N)cc23)cc1Cl 29347849 AERJFAHNBVPWEA-UHFFFAOYSA-N 323.783 4.381 30 1 DIEF N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1 34052008 OLZXHHOEVBLJLQ-OAHLLOKOSA-N 302.830 4.394 30 1 DIEF C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1cccnc1 95577764 RTPCHTMOKOLZBA-JAIQZWGSSA-N 312.373 4.180 30 1 DIEF C/C1=C/CC[C@]2(C)O[C@H]2/C=C(/C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1 169363867 AIAZQWPYYSEAAV-CUEPDKIGSA-N 320.473 4.155 30 1 DIEF CCCc1cc2nc(O)c(C#N)c(-c3ccccc3)c2c(C)n1 299866139 OLPZGQCMZDZABH-UHFFFAOYSA-N 303.365 4.135 30 1 DIEF CC1=CC[C@H](O)C(C)=CC=C(C(C)(C)O)CC[C@@]2(C)O[C@H]2CC1 2356791626 IUFPNSYGBDOCEQ-CMKODMSKSA-N 320.473 4.059 30 1 DIEF C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 33830764 MJHWZTRFACWHTA-AOCXAQHYSA-N 306.490 4.476 30 1 DIEF CC/C(=N/C)Nc1cc(-c2ccccc2)nn1-c1ccccc1 64528199 UGUCKYHPXPFIMG-UHFFFAOYSA-N 304.397 4.390 30 1 DIEF Cc1cccc(OCc2nc3cc(C#N)cc(Cl)c3[nH]2)c1C 587563929 KIVQPIHOWTXYKC-UHFFFAOYSA-N 311.772 4.284 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)cc1 587915831 WZAKOCXNOQHEPJ-UHFFFAOYSA-N 308.711 4.350 30 1 DIEF CCCCCC[C@@H]1O[C@H]1C=C[C@@H](O)C=CCCCCCC(=O)O 2356328644 DGMXRTMOXTYKIJ-BZSNNMDCSA-N 324.461 4.233 30 1 DIEF CC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 2356702539 ISMVMNHPEDSOTR-UTAYDHNUSA-N 300.442 4.478 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CCC2=C(C)CO[C@H]2C=C(C)CC[C@H]1O 2356844306 NTIJUNZGVNGBCH-FUMNGEBKSA-N 318.457 4.077 30 1 DIEF C[C@H](/N=C(\S)Nc1ccc(N2CCCCC2)nc1)C(C)(C)C 13600652 STJRFCMVSHNBEV-ZDUSSCGKSA-N 320.506 4.204 30 1 DIEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccncc2)c(O)c1 33996283 NPUASMDYFFOFIV-ZZXKWVIFSA-N 309.365 4.028 30 1 DIEF C/C1=C\[C@H]2OC[C@@]3(C)O[C@@]23CC/C(C)=C/CC[C@]2(C)O[C@H]2CC1 101673985 SINIBGHULULTLM-LWLWWNTNSA-N 318.457 4.317 30 1 DIEF CC(C)C1=C(O)C(=O)C2=C(C=C[C@@]3(C)C2=CCCC3(C)C)C1=O 238733185 ILUSAGMQCJWVIM-FQEVSTJZSA-N 312.409 4.225 30 1 DIEF C=C[C@@]1(C)CC[C@H]2[C@]3(C)[C@@H](CC[C@@]2(O)C1)C(C)(C)CC[C@H]3O 238737202 AWROTXOXYCTXGN-JFVPRCSHSA-N 306.490 4.307 30 1 DIEF C#CC[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@]3(C)CC[C@H]12 299870041 JKPDEYAOCSQBSZ-ORPNCOOFSA-N 310.437 4.091 30 1 DIEF in-vivo C=CCc1c(CC)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992718 YKRFQRYDTUPVKS-UHFFFAOYSA-N 315.372 4.443 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccc2)on1 587912316 LKWULNDOXFNKLE-UHFFFAOYSA-N 309.752 4.403 30 1 DIEF N#Cc1ccc2c(c1)CCc1sc(Cc3ccccc3)nc1N2 653687648 PIIRLRCEPALJKZ-UHFFFAOYSA-N 317.417 4.448 30 1 DIEF C[C@@H]1CC[C@]23OCC(=O)C2=CCC[C@@H]3[C@]1(C)CCc1ccoc1 2356438822 UGNFHYJLMKPGRE-DMSXTEQDSA-N 314.425 4.323 30 1 DIEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@H]3[C@@H]21 2356521289 RBFHXGJDBIWRPR-ABJHKEKUSA-N 316.441 4.036 30 1 DIEF CCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@H](N)CO 84386035 QCUHPIBMMDIRKL-FVTMXLPHSA-N 311.510 4.090 30 1 DIEF CCCCCCCCCCC[C@@H](O)Cc1cc(O)cc(=O)o1 263614370 ICCRUNGFVSMBMK-OAHLLOKOSA-N 310.434 4.170 30 1 DIEF in-vitro CC(C)COc1cccc(OCc2nc3ccc(C#N)cc3[nH]2)c1 587565774 KAGZHBNCXMRSSB-UHFFFAOYSA-N 321.380 4.048 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)cc1N 587914791 CUVADLBQRKBOJJ-UHFFFAOYSA-N 310.155 4.123 30 1 DIEF C=CCC(C)(C)c1nc2c(Br)cnc(Cl)c2[nH]1 587954341 PNAKIWVPICBUMD-UHFFFAOYSA-N 314.614 4.228 30 1 DIEF CC(=CCC(C)(C)C=O)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@@H]21 2356412404 PBZIZIQHMLASIE-LAQRGFTBSA-N 316.441 4.084 30 1 DIEF CCCCC[C@H]1O[C@H]1C=CC(=O)CCCCCCCC(=O)O 2356584039 RCMABBHQYMBYKV-SJORKVTESA-N 310.434 4.275 30 1 DIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC=C[C@](C)(O)CC[C@H]12 2356599741 KJXGGBUBHZLVAV-GGPKGHCWSA-N 316.441 4.248 30 1 DIEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1 26014495 NUMXZBOXAKQBNV-MRXNPFEDSA-N 315.166 4.322 30 1 DIEF CCCCCC(=O)/C=C/[C@@H]1O[C@H]1CCCCCCCC(=O)O 33820442 BJIKXWWZEPAKQC-GAEQQSHZSA-N 310.434 4.275 30 1 DIEF CCCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](C)N 59184072 CILLLUONWCSDCK-KSZLIROESA-N 301.515 4.147 30 1 DIEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@]1(CO1)C3 238767021 UCTWDHCQJPTNMZ-ABHMGBDOSA-N 302.458 4.367 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(NC(C)=O)c1 587903771 PDWWNRFPPZUCKW-UHFFFAOYSA-N 313.784 4.015 30 1 DIEF C=CCc1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1O 1857616866 ZEHBRQRMJXRVQC-DHZHZOJOSA-N 324.376 4.034 30 1 DIEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@]21C 2356332008 YPVUHOBTCWJYNQ-UTBUEMAESA-N 300.442 4.189 30 1 DIEF C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)CC[C@H](O)[C@@]3(C)CO)C1 85946491 BKFXQSFQHZDNSM-IVDHNXQLSA-N 304.474 4.229 30 1 DIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(/CO)CCO 169358832 NBPWWJMJHHMTHU-MEZCAVMHSA-N 306.490 4.476 30 1 DIEF Cc1cc(=NN=C/C=C\c2ccccc2)c2ccc(F)cc2[nH]1 299807441 HAAUTLHLTHBEAI-SBLXTIRCSA-N 305.356 4.215 30 1 DIEF N#Cc1ccc2c(C(=O)c3ccc(C#N)c(Cl)c3)coc2c1 587278812 VIDNXYXLWFSYNY-UHFFFAOYSA-N 306.708 4.061 30 1 DIEF CCCN1[C@@H](c2ccc(C#N)c(F)c2)c2ccccc2C[C@H]1C 963236884 GRCYKBKLIJGWBH-VLIAUNLRSA-N 308.400 4.443 30 1 DIEF CCCCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 1189285166 ISAZNDOOAHHFLD-UHFFFAOYSA-N 309.369 4.381 30 1 DIEF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC(=O)[C@]2(C)O[C@H]2CC1 2356438998 BAYZMDRQKPFVTM-XZEJUNMKSA-N 320.473 4.037 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@@H]2CC=CC(C)(C)O 2356613860 ZZTRCQYPYKJCGX-RCCFBDPRSA-N 318.457 4.186 30 1 DIEF C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=S)[C@@H]1CC 13474530 RKMJPAYRUBGYGO-NSHDSACASA-N 310.806 4.348 30 1 DIEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CO 43510075 MJHWZTRFACWHTA-WVVDRTDYSA-N 306.490 4.476 30 1 DIEF CC(C)(C)c1cccc2[nH]c(C=NOCc3ccccc3)nc12 587190735 QEGQYOJHZKASMT-UHFFFAOYSA-N 307.397 4.411 30 1 DIEF CC#CCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817285 BGQFVBMMHJIBEH-MEDUHNTESA-N 324.237 4.357 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)C2CC2)s1 587921157 VVYCNOIPOLJHNB-KRWDZBQOSA-N 318.825 4.253 30 1 DIEF C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)CC=C(C)CC[C@H]1O)C2(C)C 2356791930 JDRQABPTFQOGAP-FCGDIQPGSA-N 304.474 4.393 30 1 DIEF O=C1C=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccccc2)CC1 12353805 RSNGIABRBFWZKL-OAQYLSRUSA-N 314.388 4.094 30 1 DIEF C=C1C(=O)O[C@@H]2C[C@H]1CC/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 14445641 VCLOBFBJUDXQFF-QCRYHFBCSA-N 318.457 4.472 30 1 DIEF CC(C)[C@H]1/C=C/[C@@](C)(O)CC[C@@H]2O[C@@]2(C)Cc2cc(co2)CC1 28638863 GKAUJXZIANLKNC-VGPOOTPUSA-N 318.457 4.285 30 1 DIEF CC(C)=CCC[C@H](C=O)[C@H]1CC/C(=C/CC/C(C)=C/CO)CO1 238768308 UCKHUGXNJNCONK-QPRBYRDTSA-N 320.473 4.372 30 1 DIEF C=C1C[C@@H](O)C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@H]34)[C@@]12C 255285134 YSEVFKWFUGTGAQ-WSFPDLPKSA-N 302.458 4.125 30 1 DIEF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC/C=C/C(=O)OCC 653731308 ZJRYNRFMQCKGOL-JJYDRCSRSA-N 300.398 4.497 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@]2(C)C(=O)O 2356430509 MWGQHKPSIULECF-UNNPPQAFSA-N 318.457 4.343 30 1 DIEF C=C(C)[C@@]12C=C[C@@](C)(O)CCC=C(C)CC[C@H](O)[C@@](C)(CC1)O2 2356765640 GKKIRYOQYMPRIT-VNTMZGSJSA-N 320.473 4.059 30 1 DIEF CCCc1ccc(O)c(N/C=C2\C(=O)C=Cc3ccccc32)c1 100573041 LYDPBWUQUPKQGO-LGMDPLHJSA-N 305.377 4.394 30 3 DIEF COc1cccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)c1 88528 JDRJFOCKVHPPTH-GOSISDBHSA-N 323.392 4.237 30 1 DIEF CCNc1nc(C)c(C(=O)/C=C/c2ccc(Cl)cc2)s1 82152598 OOHMIVKUJPZBGS-RMKNXTFCSA-N 306.818 4.433 30 1 DIEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@](C)(O)CC[C@H](O)[C@@]3(C)CC[C@@H]12 140127966 QLUDHIWOXIXFCY-HSXTZPDUSA-N 306.490 4.307 30 1 DIEF C=C1CCC[C@H]2[C@@](C)(C/C(O)=C(/CO)CCO)[C@H](C)CC[C@@]12C 195018876 OBPMEEJWVNFCTQ-DKTNZUAFSA-N 322.489 4.362 30 1 DIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/Cc1ccccc1 207255153 KMCBUAIMRXEVKV-JPOGYNCRSA-N 305.377 4.216 30 1 DIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(/CO)CCO 253852736 NBPWWJMJHHMTHU-PJNYTASDSA-N 306.490 4.476 30 1 DIEF COc1ccc(Cl)cc1C#CCc1ccc2ccncc2c1 587899060 YKYJOUFWQWBGFN-UHFFFAOYSA-N 307.780 4.491 30 1 DIEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356517828 VWLUMJKLKPQBCX-SOAMZJECSA-N 306.490 4.475 30 1 DIEF C=C1CCC2=C(C)CO[C@@H]2C=C(C)CC[C@@H]2O[C@]2(C)CC[C@H]1O 2356803037 WQVISZIUCNALBN-YSTOQKLRSA-N 318.457 4.077 30 1 DIEF O=C(/C=C/c1ccco1)c1cccc(C(=O)/C=C/c2ccco2)n1 6003626 UHQYWSWBZUNOOZ-GFULKKFKSA-N 319.316 4.060 30 1 DIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccccc2)c1 13525546 BNUJXKLKLWZLCQ-LJQANCHMSA-N 306.409 4.123 30 1 DIEF CC(C)CCCCCCCCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 101514061 IVJNBOONAUPJCT-KSPIOAOGSA-N 323.477 4.395 30 1 DIEF N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2cc([N+](=O)[O-])ccc12 587645582 DPSQCMPBHQCSNP-UHFFFAOYSA-N 315.691 4.407 30 1 DIEF CCc1[nH]nc2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907108 DNXLKTHTMJJMGG-UHFFFAOYSA-N 310.784 4.187 30 1 DIEF CC#CCCCCCCCc1nc2ccc(C(=O)OC)cc2[nH]1 587957421 ZOHJBILFFCFDHA-UHFFFAOYSA-N 312.413 4.256 30 1 DIEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)nc1C 1857579912 OBCRUYGNQSECTG-GOKBKIRCSA-N 312.800 4.351 30 1 DIEF CCCCCCCCCNc1ccc(F)c(-c2nn[nH]n2)c1F 1857585593 JYBPYRYAFXSYFO-UHFFFAOYSA-N 323.391 4.307 30 1 DIEF CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H]1OC1(C)C 2356525125 KJDXYWIMMJVFLH-KRWDZBQOSA-N 314.381 4.076 30 1 DIEF C=C1CCC=C(C)[C@H]2C(=O)C3=C(CC[C@@H](CC1)C3(C)C)[C@@H]2O 2356527787 NFIMVVUHGOJOGK-KYJSFNMBSA-N 300.442 4.356 30 1 DIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@]1(C)[C@]3(O)C=CC(=O)C=C3C[C@@]21C 2356605601 LXQDWCKFOFPGCA-MJCUULBUSA-N 312.453 4.356 30 1 DIEF C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1C1CCCCC1 61704731 QVTPQGYOOQNDHM-ROUUACIJSA-N 300.398 4.220 30 3 DIEF C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1cccnc1 13528601 JXASCWPOQPKULG-PXLXIMEGSA-N 301.393 4.118 30 1 DIEF C[C@H]1CCC2=C(CCCC2(C)C)C2=C1C[C@@]1(O)C=CC(=O)C=C21 15218308 GJURQIFLIZOXFV-ZSEKCTLFSA-N 310.437 4.420 30 1 DIEF biogenic C=C[C@@]1(C)C=C2[C@@H](O)C[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 95913321 FQRUMNRVRNVNSI-BGSOWLKRSA-N 304.474 4.085 30 1 DIEF biogenic,in-vitro CC1=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@]2(C)CCC1=O 253915691 ISMVMNHPEDSOTR-QTAXSFQDSA-N 300.442 4.478 30 1 DIEF N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCN3)cc1 653795359 MARKQEIVXJHMSE-UHFFFAOYSA-N 305.768 4.395 30 1 DIEF CCc1cc(C=O)c([C@]2(C)CCCC(C)(C)[C@H]2C=O)cc1O 2356491639 NVNFXDJNNBHVGI-MJGOQNOKSA-N 302.414 4.050 30 1 DIEF C=CC[C@H](O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C 2356519124 OFUDNTAMPZZAGY-VBRUWADQSA-N 306.490 4.473 30 1 DIEF C=C(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](O)[C@H](O)C[C@@]12C 2356792463 JTCWMJGYQCSPTR-RAXJPPKFSA-N 306.490 4.163 30 1 DIEF C=C(CC/C=C(\C)C[C@@H](O)C=C(C)C)[C@H](O)CC/C(C)=C/CO 14654989 DMYRJIPUYNBFRS-GXPQHQHLSA-N 322.489 4.066 30 1 DIEF C[C@H](/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)C(C)(C)C 29468040 OUHPKDMAKJBWLM-VIFPVBQESA-N 313.232 4.267 30 1 DIEF CCCc1cc(O)c(Oc2ccc(C#N)cc2Cl)c(O)c1 64553617 NUNRUTDTVCMDGA-UHFFFAOYSA-N 303.745 4.368 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OC)c(C)c1 587903548 IZELXXHFAXIRNV-UHFFFAOYSA-N 300.785 4.374 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2c(OC)ccnc2c1 587906991 BMPJNWUVZMFFJP-UHFFFAOYSA-N 323.779 4.305 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CC(=O)C[C@@]3(C)CO)C1 2356657564 LETFYNLWBOBTCD-CETDPJCDSA-N 304.474 4.373 30 1 DIEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(=CCO)CO 2356782247 DGCQAKFENCGCNJ-MTFMMBMASA-N 304.474 4.252 30 1 DIEF C=CCN(C)[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1 13642450 YXGJJGRAMWLPGC-UYAOXDASSA-N 311.400 4.009 30 1 DIEF C#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC 29316518 FVCFTUCVHAGPMS-ODPYKUDVSA-N 306.446 4.287 30 1 DIEF N#Cc1ccccc1-c1sc2ccccc2c1N1CCOCC1 45365932 AHIMEEYJJAFNIL-UHFFFAOYSA-N 320.417 4.277 30 1 DIEF CC(C)Sc1sc(C(=O)O)c(-c2ccccc2O)c1C#N 169329717 QVVWJHAOXIWUHG-UHFFFAOYSA-N 319.407 4.191 30 1 DIEF CC(C)(C)[Sn](C)(C)C#Cc1ccccc1 219118605 YNSVAJPZMCEKGU-UHFFFAOYSA-N 307.025 4.086 30 1 DIEF C#Cc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 586879803 JYAPGXKMBDWTLH-UHFFFAOYSA-N 322.367 4.442 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)cc1Cl 587899667 BLCABKVPXGBWBH-UHFFFAOYSA-N 306.192 4.292 30 1 DIEF C=C1C(=O)O[C@H]2C=C(COCC(C)C)CCC=C(C)CC[C@@H]12 2356766023 FEGNYEBPPADXDB-ROUUACIJSA-N 304.430 4.204 30 1 DIEF CC1=C(O)[C@](C)(Cc2ccc(C(F)(F)F)cc2)SC1=O 13678504 AKPMYHFJKUFWJG-ZDUSSCGKSA-N 302.317 4.112 30 1 DIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 14455759 PLKOJNUQWAKPNC-JFVPRCSHSA-N 318.457 4.177 30 1 DIEF endogenous,in-man C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1=O 38482504 BGQJYLXYKHRJEI-URYUKNHISA-N 318.457 4.101 30 1 DIEF C/C(=N\Nc1nc(-c2cccs2)cs1)c1ccncc1 49089920 JDFNHVUIIPQKEA-LICLKQGHSA-N 300.412 4.103 30 1 DIEF C=C(C)c1ccc2c(c1)[C@@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 70451223 AXKQOCLPWRXCRI-ONCXSQPRSA-N 314.425 4.306 30 1 DIEF biogenic,in-vitro C=C1CC/C=C(/C)C[C@H](O)/C(C(C)C)=C/[C@H]2[C@H]1CC[C@]2(C)O 169293384 YMOPJGVZPYEQEV-VLVMEPEPSA-N 304.474 4.393 30 1 DIEF C[C@H](C#N)c1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587189180 ZATCWEDUCIDACW-SECBINFHSA-N 316.286 4.271 30 1 DIEF CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2cccc(F)c12 587635593 OCBOEIXOLUCCDG-UHFFFAOYSA-N 308.312 4.022 30 1 DIEF CCCNc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901861 XGEANXWFBJNZDF-UHFFFAOYSA-N 314.816 4.153 30 1 DIEF Cc1cc(C)n(C[C@H](C)c2nc(-c3ccc(C#N)cc3)cs2)n1 587921714 UHFSEPITGJMVEJ-LBPRGKRZSA-N 322.437 4.299 30 1 DIEF Cc1ccc(/C(O)=N/C(=N)N(C)Sc2cccc(C)c2)cc1 26843201 IBAOZIZXCVMXKY-UHFFFAOYSA-N 313.426 4.182 30 1 DIEF C/C1=C/[C@H](O)/C(=C(/C)CO)CC/C(C)=C/CC[C@]2(C)O[C@H]2CC1 169370410 OCOAWCHMDBWDLR-KJUMTWIWSA-N 320.473 4.060 30 1 DIEF N#Cc1cccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c12 586897964 BPFNSCVDAVHGEF-UHFFFAOYSA-N 311.344 4.474 30 1 DIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356445484 CNPYFRQWRZBIEN-QGCVXUCCSA-N 318.457 4.101 30 1 DIEF CCCCC[C@H](O)C=C[C@H]1O[C@H]1CCCCCCCC(=O)O 2356568487 BWLQUNFALXKBSJ-YESZJQIVSA-N 312.450 4.067 30 1 DIEF Cc1sc(N/C=C2\C(=O)C=Cc3ccccc32)c(C#N)c1C 104026935 YHDUPZHTHXAPSI-YBEGLDIGSA-N 306.390 4.286 30 3 DIEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(CO)CCC[C@@]12C 13783700 IERFAZQCIAZODG-KNJMJIDISA-N 306.490 4.475 30 1 DIEF CC[C@]12CCC(=O)C(C)=C1c1ccc3[nH]nc(Cl)c3c1C2 34004241 IJDXCHAXEHQCAZ-QGZVFWFLSA-N 300.789 4.305 30 1 DIEF C=C1CC/C=C(\C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12 40394637 PGYRSUFCGXKLPM-NRTVDCPFSA-N 316.441 4.106 30 1 DIEF Cc1c/c(=N/N=C/c2ccccc2Cl)c2ccc(F)cc2[nH]1 45301815 ZHSGLCRZQFCGFV-KEBDBYFISA-N 313.763 4.204 30 1 DIEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](NCc4ccccc4)C3)c2c1 64436416 BQENGMFJJUYDFE-ROUUACIJSA-N 315.420 4.465 30 1 DIEF COc1ccc(Nc2c(Cl)c(F)c(C#N)c(F)c2C#N)cc1 96909240 RVPQTRNOBGVHET-UHFFFAOYSA-N 319.698 4.114 30 1 DIEF C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=C[C@@H](O)[C@@H]12 145370651 QJVXVFDPRHKWGJ-RTXHNSRMSA-N 304.474 4.249 30 1 DIEF C#Cc1cccc(-c2nc3ccc(F)c(Br)c3[nH]2)c1 586879478 GCVOAZIMAHAJDO-UHFFFAOYSA-N 315.145 4.113 30 1 DIEF N#Cc1ccccc1SCc1nc2ccc(F)c(F)c2[nH]1 586964379 BSNXQIFOKBAEFC-UHFFFAOYSA-N 301.321 4.005 30 1 DIEF C[C@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507684 RTHVJEFUVSRNCS-OAQYLSRUSA-N 317.388 4.318 30 1 DIEF C=C(C)C=CC=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@@H]3O[C@]3(C)CC[C@H]12 2356532051 FGAJKFKCAIFNLR-JBKQDOAHSA-N 302.458 4.410 30 1 DIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)CCC(=O)C(C)=CC[C@H]12 2356631742 MWYQRKSBBTVTOQ-MJGOQNOKSA-N 314.425 4.456 30 1 DIEF C=CCN(C1=CC(=O)c2ccccc21)[C@H]1CCc2ccccc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c1ccc(O[C@H](CC2CCNCC2)c2ccc(F)cc2)cc1 13531006 VWROIWGESBEGLL-HXUWFJFHSA-N 324.399 4.207 30 1 DIEF Cc1c/c(=N/N=C/c2ccc(Cl)cc2)c2cc(F)ccc2[nH]1 45301748 ZKBXLLOYWZCLRB-KEBDBYFISA-N 313.763 4.204 30 1 DIEF C[C@]12CC[C@H]3[C@@H](C[C@@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 136819200 RPWPWKCZEURREI-DQXCSHPPSA-N 304.405 4.035 30 1 DIEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C\[C@@H](O)C1)OC3=O)C2(C)C 169291218 WAXTXFVEXSJBJW-VNIPIUOQSA-N 316.441 4.082 30 1 DIEF C=C1C(=O)[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2 238761043 HNZQIMRKAQKJCD-LMJNLGRISA-N 316.441 4.219 30 1 DIEF C=CCOC(=O)CCC(=O)c1cc(C)c(OCC)cc1C(C)C 1857575925 MVXJUNDZUCXKFA-UHFFFAOYSA-N 318.413 4.209 30 1 DIEF C=C(C)C1=CC(=O)C2=CCC[C@H](C)[C@]2(C)[C@H]1OC(=O)C(C)=CC 2356434974 LHZDXRMTFYWFRM-DCPHZVHLSA-N 314.425 4.312 30 1 DIEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1COC(=O)[C@H]2CC=CC(C)(C)O 2356613859 ZZTRCQYPYKJCGX-OKZBNKHCSA-N 318.457 4.186 30 1 DIEF N#CCCc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12 13761250 VJQIDZXONVUSSJ-UHFFFAOYSA-N 308.768 4.305 30 1 DIEF C=C(C)[C@@H]1O[C@@H]1c1c(OCC=C(C)C)ccc2ccc(=O)oc12 15251240 JPRAVYZSPBYWTM-PKOBYXMFSA-N 312.365 4.154 30 1 DIEF biogenic C=C[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1c1ccc(O)cc1C[C@H]2C 26735841 ZHAGAJVCILFJFZ-UEZQOKIDSA-N 312.453 4.267 30 1 DIEF C=C1C[C@@H]2C=C[C@H]([C@H]3CCC[C@@]4(C)C[C@H]1[C@@]34COC)[C@@]1(C)O[C@@H]21 85547287 NYSWEDLWYPSASD-DGBCEIDKSA-N 314.469 4.365 30 1 DIEF biogenic,in-vitro N#C[C@@H](Nc1cccnc1)c1ccccc1OCc1ccccc1 103262899 PHMLSWNWEYXISC-LJQANCHMSA-N 315.376 4.337 30 1 DIEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@H]2O 138669273 KKUYFJMPBSOTQV-HUWKJKRASA-N 304.474 4.227 30 1 DIEF C#CC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 253635829 GFGIGWKDEBZVMT-FAJLJZNTSA-N 324.464 4.337 30 1 DIEF Cc1cc(C#N)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508598 WOQFJVCDHQFQMW-FQEVSTJZSA-N 317.388 4.452 30 1 DIEF CCn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1 587631739 KZLCEDFQTPAPBC-UHFFFAOYSA-N 302.740 4.024 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cn(C(C)=O)c2ccccc12 587911660 ZTWULGOACBENBJ-UHFFFAOYSA-N 323.779 4.363 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccn2c(Cl)cnc12 587912996 SIJVQQPHXIEQTR-UHFFFAOYSA-N 317.175 4.050 30 1 DIEF C=C1CC[C@@H]2O[C@]2(C)CC=C2[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 2356473160 VRQFTDZLAVZHMF-ZGXWSNOMSA-N 316.441 4.021 30 1 DIEF Cc1nc2c(OCc3ccccc3)cccn2c1C(C)(C)C#N 27992848 AQLFLEOGZIKKTF-UHFFFAOYSA-N 305.381 4.023 30 1 DIEF COc1cccc(OC)c1-c1ccc(C#N)c(C(F)(F)F)c1 28825061 SKHDYGGOADEMIW-UHFFFAOYSA-N 307.271 4.261 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccn(C)n2)cc1 587906506 ILGJNWOLAAPITO-UHFFFAOYSA-N 322.795 4.149 30 1 DIEF C=C[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356440459 CPZIDVPJSUKXFR-QGKPBPRKSA-N 314.469 4.291 30 1 DIEF CC1=C(CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@@H]2CC1=O 14619739 MOSHRBDKOZMXHA-PXNSSMCTSA-N 316.441 4.372 30 1 DIEF biogenic CC(=O)C1=C(O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]2C1 253738247 QDADTZANDCLOCA-CIWUYKSXSA-N 312.409 4.259 30 1 DIEF N#Cc1ccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1F 587144235 KFIXRDDVSNDGEO-UHFFFAOYSA-N 323.224 4.399 30 1 DIEF N#Cc1cccc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc12 587250971 VIRUZNMALDZCSR-UHFFFAOYSA-N 310.360 4.351 30 1 DIEF N#C[C@@H](c1ccccc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501193 BKEWDJZOMAICNZ-ICSRJNTNSA-N 317.388 4.207 30 1 DIEF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N 587504797 LGBOKJDMXUTCCV-HXUWFJFHSA-N 317.388 4.452 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)sc2c1 587920206 FEEJMLWAJSCBOQ-UHFFFAOYSA-N 315.781 4.064 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)C[C@@H](O)C=C(C)C 2356434885 IKXIVNZTCBGGLZ-QEXSQPQCSA-N 304.474 4.083 30 1 DIEF C=CC(=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C)CO 2356587773 WQMFCKGZGOSYJD-PIKOESSRSA-N 318.457 4.345 30 1 DIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](CC(C)=CCC[C@@]3(C)O)[C@@H]12 2356684116 JRIWYQNERQUJOM-UXXOSCIKSA-N 304.474 4.490 30 1 DIEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2)CC1 169312733 HRVSVHFJTIFEJE-HUCUOGIVSA-N 315.486 4.010 30 1 DIEF COc1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901117 JKEPVGZAUDYPIJ-UHFFFAOYSA-N 314.344 4.231 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccnc2ccc(C#N)cc12 587911537 VFAPPLMDGDGXRN-UHFFFAOYSA-N 318.763 4.168 30 1 DIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2C(CO)(CO)CCC[C@]12C 2356660080 DIJDCROCSCAQAD-GUDVDZBRSA-N 304.474 4.252 30 1 DIEF Cc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21 95873077 FQNITDDDUQQKBZ-KRWDZBQOSA-N 321.424 4.227 30 1 DIEF C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@H]3O 238743624 GZWNMXOGMSCHQC-LJENBLKKSA-N 318.457 4.011 30 1 DIEF CCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O 299856258 CPFJVTBKWXMGTD-UHFFFAOYSA-N 308.418 4.100 30 1 DIEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1C 587915952 XNEHDRSIGNAMOA-UHFFFAOYSA-N 304.748 4.205 30 1 DIEF C=C[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@]3(O)[C@@H]2CCCC3(C)C)C1 2356417856 OGEUNCYACUTGMA-CVYSASLGSA-N 306.490 4.309 30 1 DIEF Cc1cc(NC[C@@H]2CC/C(=C\C=C\c3ccccc3)C2=O)no1 5856525 AUBHZACVUVUIEZ-LTVZPSGJSA-N 308.381 4.014 30 1 DIEF Cc1cc(N/N=C/c2cccc([N+](=O)[O-])c2)c2ccc(F)cc2n1 45230871 VZXYQXJEDZJLNF-VXLYETTFSA-N 324.315 4.037 30 1 DIEF Cc1ccsc1/C=C1\CNC/C(=C\c2sccc2C)C1=O 72170965 PRPSJGMNBHDXDR-FNCQTZNRSA-N 315.463 4.066 30 1 DIEF Cc1ccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1C#N 587188943 VMVQFYFNPKKZLG-UHFFFAOYSA-N 317.270 4.309 30 1 DIEF O=C(/C=C/c1cccc(F)c1)c1coc2cc([N+](=O)[O-])ccc12 587280229 OVHFSQMRGBUFTL-QPJJXVBHSA-N 311.268 4.376 30 1 DIEF CCN(CC)c1ccc(/C=C2/Cc3cc(OC)ccc3C2=O)cc1 1772652980 NHEUAWFCTPGPMI-ATVHPVEESA-N 321.420 4.364 30 1 DIEF CCCCCOc1ccc(C#Cc2ccc3c(c2)OCO3)cc1 1857747874 INYPCCFCTJAFQU-UHFFFAOYSA-N 308.377 4.384 30 1 DIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)O1 15170076 VQWXIOITDURSCC-AQQQZIQISA-N 306.446 4.258 30 1 DIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1 40980040 FFMBCNCKQXNLJE-MMZWZMGNSA-N 314.425 4.004 30 1 DIEF CNc1ccccc1/C=C/C(=O)/C=C/c1ccc(N(C)C)cc1 71318787 IWFDYJYVEVUNJC-WFYKWJGLSA-N 306.409 4.090 30 1 DIEF CCC1=C[C@](CC)(C[C@@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC 140276879 DCHODBHTJLPAJL-RJRCLQDSSA-N 320.429 4.120 30 1 DIEF O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)CCCC2 299839702 SNCOZCMJPAEVIC-QXMHVHEDSA-N 322.364 4.282 30 1 DIEF C=C1[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@@]2(C)CC=C(C(C)C)C[C@@H]12 2356380414 FUNZMVPIBNOPIO-DMUMMCEESA-N 318.457 4.184 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2C=C(C(C)(C)O)CC[C@]2(C)O[C@H]2CC1 2356799018 TWVBIVWLBIJJLR-HNJRGHQBSA-N 320.473 4.299 30 1 DIEF CC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@]1(C)O[C@@H]31 2356813865 BVGXLBCWHVMVEU-CCLMZATDSA-N 316.441 4.027 30 1 DIEF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@H]3C(=O)C(O)=C(C)C(=O)[C@]123 5544387 QPBAITGYXGUCGL-FKOZTGTQSA-N 316.441 4.241 30 1 DIEF O=C(O)CCc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1 45497573 OZCGGOFYFFBYOU-UHFFFAOYSA-N 318.294 4.122 30 1 DIEF C#CC(=O)/C=C/CCCCCCCCCC/C=C/[C@@H](O)C#C 96911133 GGYYBTJLJDDYPT-SVKBDPCUSA-N 300.442 4.196 30 1 DIEF C=CCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604826 ZBSTZTWTWRXQTR-LPHOPBHVSA-N 310.349 4.079 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C=O)cc2c1 587907679 RRQCNDRXVFCZFF-UHFFFAOYSA-N 309.752 4.042 30 1 DIEF COc1ccc(OCc2ccccc2Cl)c(/C=C/C=N/O)c1 40564178 UICKXRCLEOGYLG-CMHRUIPMSA-N 317.772 4.401 30 1 DIEF CC1=C2[C@@H](O)C/C(C)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@H]2OC1 169291550 ZLZPIHHAJYNCAU-DQQOSYMLSA-N 318.457 4.077 30 1 DIEF C#CC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 299804613 JKPDEYAOCSQBSZ-SACAXFFCSA-N 310.437 4.091 30 1 DIEF CCCCCCCCCCN(Cc1nn[nH]n1)c1ccccc1 473114975 PZTSPYQWOSMJMI-UHFFFAOYSA-N 315.465 4.347 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1Cl 587902943 FZSVOFGZAHGGLC-UHFFFAOYSA-N 312.583 4.450 30 1 DIEF C=C1C[C@@]23CC[C@@H]4[C@@H]([C@H]5CO[C@@](O)(C5)C4(C)C)[C@@H]2CC[C@H]1C3 2356409311 FNNFFTBCXUXNMO-LTMAVZABSA-N 302.458 4.140 30 1 DIEF CC1=Cc2occ(C)c2C[C@@H]2[C@@](C)(O)C=CC(=O)[C@]2(C)CCC1 2356566302 YTKADXOHCDUPNM-SXLOBPIMSA-N 314.425 4.230 30 1 DIEF CC1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC[C@](C)(O)C2=CC1 2356845868 OIHWQKSTROIYNU-YRPNKDGESA-N 318.457 4.077 30 1 DIEF COc1cc2c3c(ccc2c(C)c1C)C=C(C(C)C)C(=O)C3=O 6520405 YJIHLYMLQOIPEU-UHFFFAOYSA-N 308.377 4.270 30 1 DIEF biogenic,in-vitro O=C(O)c1ccccc1O/N=C/c1cc(Cl)cc(Cl)c1 13610950 GGMMCQLRVOXORL-CAOOACKPSA-N 310.136 4.105 30 1 DIEF N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1Cl 28251198 KJSMLERTEOUXOK-UHFFFAOYSA-N 309.756 4.249 30 1 DIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CCC 253648154 WLPKKZJTHXKYMC-CZYKHXBRSA-N 322.448 4.113 30 1 DIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@]43C)[C@H]1CCCC2=O 253697143 DVVYOMPMEOUSAP-QUUXKOAQSA-N 316.441 4.363 30 1 DIEF CCCCCCCNc1cnc(C(=O)Nc2ccccc2)cn1 299837279 OHDTVNBYVDPMEF-UHFFFAOYSA-N 312.417 4.111 30 1 DIEF O=C1/C(=C/c2ccccc2C(F)(F)F)Cc2cccc(O)c21 1772620422 OZLPTOZWAQJTFM-XYOKQWHBSA-N 304.267 4.233 30 1 DIEF C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1[C@H]3O 2356634441 HITKWSRNQQUDFB-YIILVGGQSA-N 302.458 4.125 30 1 DIEF Cc1cc(C)cc(C/N=C(\N)c2ccc(C(F)(F)F)cc2)c1 13487858 MEBWTXIADKMHNS-UHFFFAOYSA-N 306.331 4.228 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1\C(=O)OC[C@@H]1O 14486472 WCYYIFXENZTEHA-NBZWFYJJSA-N 318.457 4.019 30 1 DIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H](O)OC1=O 14486833 PMONONMIPQPEHV-XGTKWIQSSA-N 316.441 4.143 30 1 DIEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CO)CC(=O)C[C@@]3(C)[C@@H]2CC1 38881190 HKFZBGDCJPXQHN-WAPOTWQKSA-N 302.458 4.293 30 1 DIEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(C)O[C@H]3C[C@H]12 140225163 DFVBARBOGQRBPH-XPBZTSLFSA-N 316.441 4.489 30 1 DIEF CC1=C[C@@H]2OCC(C)=C2[C@H](O)CC(C)=CCC[C@]2(C)O[C@H]2CC1 2356331368 ZLZPIHHAJYNCAU-LXZJYRNTSA-N 318.457 4.077 30 1 DIEF COc1c(C(=O)C=Cc2ccc3c(c2)OCO3)ccc2occc12 2356472586 CBXGJWQWXNVQQH-UHFFFAOYSA-N 322.316 4.066 30 1 DIEF C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]43C)[C@@H]1CCCC2=O 26294851 DVVYOMPMEOUSAP-WXSXFZHNSA-N 316.441 4.363 30 1 DIEF C=CCc1cccc2nc([C@H](O)[C@@H](C)c3ccc(C)cc3)[nH]c12 586885583 COAMSEPMJMFEQF-IFXJQAMLSA-N 306.409 4.437 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1Cl 587899514 BQZOUOCNGVFEQX-UHFFFAOYSA-N 321.159 4.100 30 1 DIEF COc1ccc(Cl)cc1C#Cc1cccc2c1[C@H]1C[C@H]1CN2 587911157 LKEIZDYGLWWUHJ-HOCLYGCPSA-N 309.796 4.277 30 1 DIEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1\CCOC1=O 1857746900 PSOWZAZLORUVEU-LAABLSLUSA-N 318.457 4.019 30 1 DIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@]4(C)CO[C@H](C[C@]3(C)[C@@H]2CC1)[C@H]4O 2356489398 WITGPQSHEQXEKO-BYXVQRNISA-N 302.458 4.101 30 1 DIEF CC1=CCC[C@]2(C)O[C@H]2CCC(C)=C[C@@H]2OCC(CO)=C2CC1 2356804495 ZDGQBZSGFQFNLK-UFYCRDLUSA-N 318.457 4.078 30 1 DIEF CC(C)(C)c1cc2c(N/N=C\c3cccs3)ncnc2s1 40403442 UOYWQEBEYMCNFW-LSCVHKIXSA-N 316.455 4.496 30 1 DIEF C/C(COc1ccccc1)=N\Nc1nc(-c2ccncc2)cs1 95579704 XQTKYEDKZMYEHU-DEDYPNTBSA-N 324.409 4.072 30 1 DIEF CCCCCCCCCCCC[C@H](O)[C@H](O)CCCC(=O)O 102183417 VAAGTTZMSIIGFU-DLBZAZTESA-N 316.482 4.274 30 1 DIEF CC/C=C\C[C@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 238758605 SNQQLXRUAVWDDM-FHJHOUOTSA-N 314.425 4.312 30 1 DIEF C=C[C@@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]12C 238782201 OSUUGEJSAUZHLM-GNVJSZRZSA-N 306.490 4.473 30 1 DIEF COc1ccc(/C=C/C(=O)c2coc3cc(C#N)ccc23)cc1 587278541 IMARXAWTOKZPDX-WEVVVXLNSA-N 303.317 4.209 30 1 DIEF CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(C)n1 587903738 XWNUFAHVRQNHEB-UHFFFAOYSA-N 315.800 4.241 30 1 DIEF CCc1cc(C#Cc2ccc3ccccc3n2)cc(CC)c1O 1772646813 ITZRPSKEEHNIFD-UHFFFAOYSA-N 301.389 4.465 30 1 DIEF CC1=C[C@@H]2OCC(CO)=C2CC[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356790823 GAXABMNBAMHBPC-SLFFLAALSA-N 318.457 4.078 30 1 DIEF Cc1cccc(/N=C/c2nc(-c3ccc(Cl)cc3)oc2O)n1 4099351 AEZCXIKBBASNFO-GIJQJNRQSA-N 313.744 4.155 30 1 DIEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1C 103199033 LMKMQGMNXORTCY-DOMZBBRYSA-N 304.821 4.178 30 1 DIEF CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C=O)[C@@H]1[C@@H]1[C@H](C)CC[C@@]12O 140486203 QIFASFDEIZHFKF-FJVJQVBJSA-N 302.458 4.291 30 1 DIEF C=C(CCC=C(C)C)[C@@H]1CC[C@@]2(C=O)[C@@H]1[C@H]1[C@H](C)CC[C@]12O 238783339 NEQJTNSFHXSDMD-FGSPNWDHSA-N 302.458 4.291 30 1 DIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)o1 587912726 XFUJKJFXHNBQCB-UHFFFAOYSA-N 311.562 4.104 30 1 DIEF C[C@]1(C=O)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C=C4CO)CC[C@@H]12 2356570464 JHDXFOYSDHJKKR-DAJYORATSA-N 302.458 4.127 30 1 DIEF CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)cc3O)ccc2O1 14610856 CKEDEFCTCYZPGM-QPJJXVBHSA-N 322.360 4.178 30 1 DIEF C=C(C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@](C)(O)C3 35029421 IPQYREFAGRPQPJ-ICHMTLFLSA-N 320.473 4.401 30 1 DIEF c1ccc(/C(=N\Nc2nc3ccccc3o2)c2ccccn2)cc1 35064753 MFACIAMRCHKOFB-RELWKKBWSA-N 314.348 4.087 30 1 DIEF CC1=C2CC(C)(C)CCC(=O)[C@H](C)C[C@H]3C[C@H](C)C[C@]3(O2)C1=O 96928249 LNKNNGAWFJNVNV-ZEEWZRGFSA-N 318.457 4.450 30 1 DIEF Cc1ccc(F)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1 137238431 BUHHHINRJQAEFO-UHFFFAOYSA-N 308.381 4.361 30 1 DIEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2c(C(=O)O)cccc12 587637467 JRVCYXPXMPMHIX-JTQLQIEISA-N 308.312 4.299 30 1 DIEF CC#CCCCCCCCc1nc2cnc(C(F)(F)F)[nH]c-2n1 587957363 YKZGZNXTUCVGNC-UHFFFAOYSA-N 324.350 4.230 30 1 DIEF C=C(C)[C@@H]1CCC(=C)[C@@H]2C3=C(C[C@H](C)C3=O)C(=O)OC(C)=C[C@H]12 2356571588 VWCXSVBZLNDNCW-FAYQHZLMSA-N 312.409 4.127 30 1 DIEF CC1=C(c2ccc(Cl)cc2)NN=C(/N=C/c2ccco2)S1 249228 CYMWGEYYRATQGI-RQZCQDPDSA-N 317.801 4.348 30 1 DIEF C=CC(=C)[C@@H](O)C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C 96927025 BJIYGXNZLPKDHO-OIGVQNGMSA-N 318.457 4.343 30 1 DIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(C)(C)C)nc2[nH]1 587191085 NPIHJBXRRHTQIL-LBPRGKRZSA-N 320.396 4.267 30 1 DIEF C=C[C@]1(C)CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1 2356335731 CBERMJGZJKAJQG-XXGPQQRCSA-N 304.474 4.371 30 1 DIEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)CCC=C(C)CO 2356401076 SCWVTPAEQRFEIF-NADOGSGZSA-N 304.474 4.085 30 1 DIEF C[C@@H]1N=C[C@]23CCC4=C(C=CC5=CC(=O)CC[C@@]54C)[C@H]2CC[C@H]13 2356678623 NGTKNHSCWXSHGF-FGAAHKGBSA-N 307.437 4.428 30 1 DIEF CN1[C@H]2CC[C@@H]1CC(=NOC(c1ccccc1)c1ccccc1)C2 971598 KATPFMNBDOBRRF-BGYRXZFFSA-N 320.436 4.405 30 1 DIEF CCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO 84386042 QCUHPIBMMDIRKL-JWBJMZHVSA-N 311.510 4.090 30 1 DIEF CC(C)[C@@]1(O)C[C@@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12 103234031 LHEMVXVTFBTVBC-LFUKPOHLSA-N 320.436 4.230 30 1 DIEF C=C(C)/C1=C/C=C(/C)CC[C@@H](O)[C@]2(C)CCC=C(CC1)C(=O)O2 169354293 OORPPPLXNWRSOK-BEAIZOFBSA-N 316.441 4.392 30 1 DIEF C/C=C(/C)C(=O)O[C@H](C)c1ccc(O)c(C(=O)C=C(C)C)c1 212277085 OFSBFWXBNNYYOG-MVXISAMASA-N 302.370 4.112 30 1 DIEF CCN(CC)c1ccc(C[C@H](C#N)c2nc3ccccc3[nH]2)cc1 299857154 CRAHAVKFRVTWHC-MRXNPFEDSA-N 318.424 4.259 30 1 DIEF CC=CC=CC=CC=CC(=O)CC=C1CC=C(OC)[C@H](OC)C1 2356332754 IMBBXWKDVFCXBF-HXUWFJFHSA-N 314.425 4.456 30 1 DIEF C=C1[C@H]2CC[C@]3([C@@H](C2)[C@]24C=NC[C@](C)(CCC2)[C@H]4C[C@H]3C)[C@@H]1O 2356422481 NGYHTCCYXPHJNR-JYDRYHKWSA-N 313.485 4.237 30 1 DIEF C=C[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356500195 OXROZAFQARKPRC-MHDKQNLPSA-N 314.469 4.291 30 1 DIEF