smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 13533198 CUAAFASTKMCRBA-UHFFFAOYSA-N 449.558 5.220 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2ccccc2Cl)c2cncn2C)ccc1C#N 28332280 XIHMOUPBKFXSGX-AREMUKBSSA-N 427.935 6.227 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCCN(CC)CC)CC[C@]4(C)[C@H]3CC[C@@]21C 31900961 FRFIBWKMAMDHAY-IKGDYTMASA-N 426.645 5.028 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CP(=O)(O)O 44246997 PESBXGCWDQFQCR-VXKWHMMOSA-N 449.613 5.537 30 1 IKEF c1ccc([C@@H]2CN/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)S2)cc1 49089313 VBZZYACSDBLVFJ-QFIPXVFZSA-N 430.602 6.016 30 1 IKEF CC#C[C@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc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c1nc2ccc(C#N)cc2nc1N1CCC([C@@H](F)c2cc(F)ccc2F)CC1 144513291 DBUVTRNEQLNDKV-JOCHJYFZSA-N 439.485 5.527 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 256367739 AJBZENLMTKDAEK-XNTFUXKQSA-N 442.728 6.996 30 1 IKEF CCCCCCCCOc1cc2nc(Cc3cccnc3N)[nH]c2cc1Br 587254803 PDLOMLJXOVTREE-UHFFFAOYSA-N 431.378 5.633 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C(F)(F)F)c2)([C@H](F)C#N)N1 587710641 GTSVCPFYLARMNX-YZOQQBSESA-N 445.229 5.246 30 1 IKEF C=CCc1cc([C@@H]2c3cccc(Br)c3CCN2C)cc(OC)c1OCCCC 963282895 ZQJHQLBFXOWNDA-HSZRJFAPSA-N 444.413 5.942 30 1 IKEF C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)[C@@H]4C(C)(C)[C@@]45C(=O)CC[C@H]5[C@]3(C)CC[C@]12C 1857574051 UOFMOLAGSXLCRE-RSNNCRAPSA-N 436.680 7.188 30 1 IKEF C[C@H]1CC(=O)C2=C(C1)OC1=C(C(=O)CCC1)[C@H]2c1cc2ccccc2n1Cc1ccccc1 1857646002 ABWIKUUQBMZAMK-XRHLQHRESA-N 437.539 6.064 30 1 IKEF C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(c4ccccc4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1911576675 YJZQBDYZVINHPI-OAQJTHNDSA-N 435.652 6.054 30 1 IKEF C=C1CC[C@]2(C)C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356375491 FKTIVUFKTFDYDD-LONWNBDUSA-N 438.564 5.902 30 1 IKEF C=C(C[C@H](C)C(C)C)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356396666 RIRNENIKPHEKQY-GKSKPCBMSA-N 426.729 8.047 30 1 IKEF CC(=O)O[C@]1(C)CCCC(C)(C)[C@H]1CC(=O)C(C)=CCCc1coc(Br)c1 2356514588 IZLCQKRXVCLETG-DENIHFKCSA-N 439.390 6.028 30 1 IKEF C=C1[C@H]2C[C@@H]3C(=O)CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CCC(=C34)[C@@]2(C)CC[C@H]1O 2356600587 QKIDAKSZXWINRJ-PNXUUYGDSA-N 426.685 7.124 30 1 IKEF C=C1C(OC(=O)C=Cc2ccc(O)c(O)c2)=CC(=O)[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@]12C 2356713259 COCOQHRWWNVESV-RCPOKGBJSA-N 436.548 5.536 30 1 IKEF CC[S@+](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 6424837 LNCUCTZJMPDXGE-FGIXWGFZSA-N 433.766 6.999 30 1 IKEF CCOc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Br)c1O 9601366 DRUYWOHHQMCEMM-SFHVURJKSA-N 432.314 5.095 30 1 IKEF CCCCCCCCCCCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2=O 14970998 MQGTUCCMXKRAMD-XMMPIXPASA-N 426.553 6.583 30 1 IKEF CCCCCCCCCCC1(C(=O)Nc2c(Cl)ccc3c2OCCC3=O)CCCC1 36349935 BWBSQGKADNFZID-UHFFFAOYSA-N 434.020 7.335 30 1 IKEF C=C(C)CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)C[C@@H](OC(C)=O)C1=CC(=O)O[C@H]1O 39034751 LUZPPGGVQBQOEH-XVLPMZOGSA-N 444.612 5.635 30 1 IKEF S=C(N/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1)Nc1ccc(Cl)cc1 73223309 JVISDYJORBYGQG-WGOQTCKBSA-N 431.948 6.606 30 1 IKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)[C@H]1CC[C@@H]2CCC[C@]2(O)C1 85492974 YYAHKFXVJRZDQN-YVBDASLTSA-N 440.665 5.441 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC 86050726 YLQMTWQFHUFYEG-NSOVKSMOSA-N 426.770 9.110 30 1 IKEF endogenous,in-man CC(C)n1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(C#N)c2ccc(OC(F)F)cc21 96908663 XGDLVGUOXCVHEY-UHFFFAOYSA-N 445.491 5.266 30 1 IKEF CC1=CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 103240696 ZRZRJHAYWIOCML-DAORKYKSSA-N 447.619 5.855 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 118937335 HXIUWYSJPGHECU-IMOLTWROSA-N 428.657 5.657 30 1 IKEF endogenous,in-man C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)c(C(=O)O)c1OC(C)=O 238771067 RNVOGUGKVRQKCO-LEWJYISDSA-N 442.552 5.984 30 1 IKEF C=C(C=C(C)C)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255197297 AVUCQJAKPBEDCR-UEBIAWITSA-N 438.740 8.335 30 1 IKEF C=CCc1cccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c12 587055267 ACJBUGPYHMUPGU-UHFFFAOYSA-N 447.922 5.881 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1 587092023 ABZMBARNYNCXGB-UHFFFAOYSA-N 434.137 5.902 30 1 IKEF C=CCc1cccc2nc(C3(C[C@H](CCC)C(=O)OCc4ccccc4)CCCC3)[nH]c12 587781644 MCQDMMFWTJBMAM-QHCPKHFHSA-N 430.592 6.653 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(C#N)cc2[nH]1 587961354 SJCZWHTUIWJTCH-MDZDMXLPSA-N 435.700 9.185 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1 587965756 WNRKCEGNFDCNCX-WTTDYEJESA-N 437.584 6.408 30 1 IKEF Cc1cc(F)c([C@H]2NCCc3cccc(-c4ccccc4)c32)cc1B1OC(C)(C)C(C)(C)O1 962672794 TVGVZHRZRGLVSX-AREMUKBSSA-N 443.371 5.335 30 1 IKEF Cc1ccc([C@@H](C#N)c2ccc([C@@]3(c4ccc(F)cc4)NCCc4c(C)ccnc43)cc2)cc1 963064669 BWNBCWFBDYPAPL-DGPALRBDSA-N 447.557 5.931 30 1 IKEF CC(C)(C)C[C@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963204580 MFUZQUWAUOCUOC-XCZPVHLTSA-N 430.542 6.768 30 1 IKEF CCN(CC)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(CC)CC)c1 1857560410 FZIHTKAKCLVWEI-WUKNDPDISA-N 438.524 5.264 30 1 IKEF CCCCCCC[C@H](CCC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)cc1 2356584261 ZBVJAUGTYZFBQE-FYYLOGMGSA-N 426.601 6.531 30 1 IKEF CC(=NO)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356746573 DSFGOUABGWEHRO-XIRZEVFKSA-N 449.591 5.772 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 13489600 JRBAIZPPQGWCJN-VWLOTQADSA-N 439.906 5.185 30 1 IKEF CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2cccs2)cc1-3 28966805 XKBGVELRROOPMH-YRNVUSSQSA-N 440.568 6.585 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@@H](CCCCO)NC(C)=O 43706488 MTEOVLNPBPXROX-AREMUKBSSA-N 427.714 6.932 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CCC(C)(C)O)C[C@H]1O 58540940 BNFMTXDIGGYUDP-GLIRBNIOSA-N 444.700 6.341 30 1 IKEF O=C(/C(=C\c1ccc(C(F)(F)F)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1 73385958 IXTKNOIJPIVOBB-RCCKNPSSSA-N 430.447 5.544 30 1 IKEF O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1c(F)c(F)c(C(=O)O)c(F)c1F 95587960 RNLFSLNGOLKCJH-UHFFFAOYSA-N 428.285 5.197 30 1 IKEF COc1ccc(Sc2ccc(NC(=O)c3ccccc3OC(F)(F)F)cc2C#N)cc1 95771654 RDPFZMOFLXWVSK-UHFFFAOYSA-N 444.434 5.869 30 1 IKEF CC1(C)CC(=O)C(S(=O)(=O)Nc2ccc(Cl)cc2)=C(Nc2ccc(Cl)cc2)C1 103188602 NIZDWYBXOQYVGB-UHFFFAOYSA-N 439.364 5.448 30 1 IKEF CC[C@@H](C)Nc1ncc(C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc(C#N)cc2)n1 105181005 SZRYSIAXZMAJBA-FBXRNIIYSA-N 431.584 5.026 30 1 IKEF C=C(C)[C@@]1(O)CC[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)[C@H]1CCCO 238768015 MWXHPTNZHHMATE-MSNPTKHSSA-N 444.744 7.531 30 1 IKEF CCCCCCCCOc1cc2nc(-c3c(N)cccc3O)[nH]c2cc1Br 587249851 KVFBNVKANOCYJU-UHFFFAOYSA-N 432.362 6.020 30 1 IKEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)n(-c4ccc(Cl)cc4)c1C)[C@@H](C2)C3=O 587424488 ZYJMWPDTQUXYMJ-OFVILXPXSA-N 432.907 5.313 30 1 IKEF CCCCCCCCOC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596840 PMPYPRJMLNSDJB-RCZVLFRGSA-N 426.509 5.406 30 1 IKEF Cc1c(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)cnn1C 587625306 AWLHDJFGWKJOIB-UHFFFAOYSA-N 443.269 5.659 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587692954 IKBPHBOMELKGRT-YHRQMHJJSA-N 431.132 5.453 30 1 IKEF C=C1Nc2ccc3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)ccc3c2C1(C)C 587885027 WYIABZYVOOBHKX-UHFFFAOYSA-N 449.381 6.074 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)ncc2ccccc12 587889751 XEASDJLSHNXWFF-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1I 587917926 WMNFNPLAXRLIIK-UHFFFAOYSA-N 447.497 5.116 30 1 IKEF C=C1CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@H]1CCC(C)=O 2356443800 ZALLMFCMPZGPFY-SVBPBHIXSA-N 448.732 8.741 30 1 IKEF C=CCC=CC=CC=CCCCCCCCCCCCCCCCCCCCCCC 2356692339 RVMMBHHGROCZKO-UHFFFAOYSA-N 428.789 11.443 30 1 IKEF CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)c(C(C)C)c1 5823036 YKFIGPHOAFYJHB-QGHTXTIFSA-N 432.674 6.537 30 1 IKEF CN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OCc2ccsc2)c1 13589231 NFXQFSOXMHZCPG-VQHVLOKHSA-N 425.638 6.160 30 1 IKEF N#Cc1c(NCc2ccccc2)nc(NCc2ccccc2)c(C#N)c1-c1cccc(O)c1 28875484 XGQDMYPMBALAAI-UHFFFAOYSA-N 431.499 5.422 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C[C@H](O)CO)OC 38143146 GQZXLVIWYCWCSJ-LOSJGSFVSA-N 448.778 5.646 30 1 IKEF c1ccc2c(c1)nc1scc(CS/C(=N\C3CCCCC3)NC3CCCCC3)n12 40392126 DZBSPIWZRFQKFV-UHFFFAOYSA-N 426.655 6.393 30 1 IKEF CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(-c2ccccc2)c1C 82158014 XBIFKVXSPKDQCM-UHFFFAOYSA-N 425.613 7.215 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCCC 86046394 IEHFWLFCKJUZHC-VMPREFPWSA-N 440.797 9.501 30 1 IKEF endogenous,in-man C=C(C)[C@H]1Cc2c(oc3cc(OC)c(/C=C/C(C)C)c(O)c3c2=O)-c2ccc(O)cc2O1 87529343 KULOJVAPXYSRNQ-ZLQZBKBYSA-N 434.488 5.429 30 1 IKEF in-vitro CCCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 96913489 WVJKYUFVJFXBIP-UHFFFAOYSA-N 436.596 6.389 30 1 IKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255218854 HVXLSFNCWWWDPA-NYILHPJXSA-N 426.729 8.169 30 1 IKEF N#Cc1cc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F 586959688 LLDNSDUVBCWIBC-HKBQPEDESA-N 439.462 5.492 30 1 IKEF Cc1nn(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)c(C)c1Cl 587065710 WCNUBIRBUCLUNA-UHFFFAOYSA-N 426.705 5.320 30 1 IKEF CCCCCCCCOc1cc2nc(-c3cc(N)c(N)cc3F)[nH]c2cc1Br 587136546 RFWGPYNPWIXBPJ-UHFFFAOYSA-N 449.368 6.035 30 1 IKEF CCCCCCC[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356406 PGEOOWRKJXNCAE-IAPPQJPRSA-N 448.534 6.852 30 1 IKEF N#CC[C@@]1(c2ccc(OC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557982 UIFRHQJQUALIEC-UGKGYDQZSA-N 441.361 5.062 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708212 ZYOGMPBXAFMZTO-GYKQLYQFSA-N 442.172 5.346 30 1 IKEF CCCC1CCC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883479 MHVXVDDWKKIFPR-UHFFFAOYSA-N 442.430 6.778 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br 587963591 OYPDTYDRBIOJEG-JKSUJKDBSA-N 435.406 6.222 30 1 IKEF COc1ccc2c(c1)c(C(=O)/C=C/c1ccccc1Cl)c(C)n2-c1ccc(Cl)cc1 621477889 WBXPSSMOKWVTCL-VGOFMYFVSA-N 436.338 7.150 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@@]5(C4)NCCc4cc(C)c(F)cc45)[C@H]3CC[C@@]21C 962092395 NCEGAHKAULJEDV-FLERQXAHSA-N 433.611 5.556 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(OCc2ccccc2)ccn1 963195492 OUMYGRNQFFJRBE-VMPREFPWSA-N 431.539 5.873 30 1 IKEF CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(C#N)cc1C(F)(F)F 1857588303 KAXGYGMMRUMDCK-UHFFFAOYSA-N 441.331 5.348 30 1 IKEF C[C@H]1CC(=O)C2=C(C1)OC1=C(C(=O)CCC1)[C@@H]2c1cc2ccccc2n1Cc1ccccc1 1857646001 ABWIKUUQBMZAMK-MYUZEXMDSA-N 437.539 6.064 30 1 IKEF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C(O)=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356424075 IPSBPIGSPOOGSW-DTWLPJGKSA-N 426.597 5.584 30 1 IKEF C[C@H](C=O)CCCCCC[C@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356667805 QGOVYTINXNFUSS-SKBVVQJISA-N 449.615 5.929 30 1 IKEF C=C1CC[C@]2(C(C)=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 2356773574 COZIVVOWIJOTOP-DGKNVCCWSA-N 432.604 6.732 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425.325 5.415 30 1 IKEF C[C@]1(c2cc(F)ccc2Br)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963187217 IBTRCIWDKFLHRA-DNQXCXABSA-N 435.340 5.975 30 1 IKEF C=C1CC[C@@H]2[C@H](C(C)C)C3=C(O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C)C(C)(C)C(OC)=C(C)C3=O 2356332585 GEJLKRYAPUEELN-PFLWMYPCSA-N 440.668 7.240 30 1 IKEF C=C(C)[C@@](C)(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356597453 HUFBGFCQXFNLGH-SZWIBSKOSA-N 438.740 8.357 30 1 IKEF CC(C)[C@H](C)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C 2356617707 NWLURHHTXDOZEO-BNNOPSMSSA-N 444.656 5.108 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@]4(C=O)CCC(C)(C)C[C@@H]4[C@@]3(C)CC[C@@]21C 2356630439 QFPPAVPSDISORO-AORDJOGFSA-N 440.712 7.636 30 1 IKEF C=C[C@@](O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356841457 NIUYZDPKIQBAJN-DLJCDCCASA-N 444.700 5.887 30 1 IKEF CCCCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21 14300124 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C=C(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356770469 SPNKMBYYYRRZPV-DKKAUZCSSA-N 442.728 7.594 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO)C(C)C 2356802054 QZOXZFRRUUGPTH-RIILNYOCSA-N 446.716 5.968 30 1 IKEF CC1(C)CC(O)=C(/C(S)=N/c2ccc(F)cc2)/C(=N/Cc2ccc3c(c2)OCO3)C1 9601489 BAHVTHHTYFFNEB-KOEQRZSOSA-N 426.513 5.788 30 1 IKEF CCCCCC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 40391053 PCXNYWAVQSJHLB-DDHRACBRSA-N 427.545 5.866 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC(=O)/C(C)=C/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 40753044 QBPAGOGQMILMOB-WAHRDPMRSA-N 442.728 8.048 30 1 IKEF CCCCN(CCCC)C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573715 JNPGCMVXXUDVLV-JTQLQIEISA-N 441.281 5.450 30 1 IKEF biogenic COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F 73129956 DORQSUNHACTGLQ-QFIPXVFZSA-N 434.433 5.391 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(Cl)cc1 73294979 MCQDPLIJIWZQHR-DEZCMFKVSA-N 439.039 6.862 30 1 IKEF CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1 95584627 RNOHAFDMYUTMEF-UHFFFAOYSA-N 430.658 6.003 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](CC)(CC)CC 96932788 RQLIUXDIDGXICP-UHFFFAOYSA-N 447.794 6.606 30 1 IKEF CCN/C=C1/C=C(/C=C/C(=O)c2ccc(C)cc2C)c2c(ccc3c(C)cc(=O)oc23)C1=O 102431681 ZUOWONJKKJMHBL-DLQRUGOHSA-N 439.511 5.230 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 103541529 DIZCIQLXJQFEHA-VQLSHFFXSA-N 431.875 6.182 30 1 IKEF CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119274107 XWLHFTUCQDCSTJ-KCMLTZLHSA-N 444.700 6.175 30 1 IKEF in-man CN1[C@H](c2ccc(F)cc2)[C@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@H]1c1ccc(F)cc1 253732139 FIGBIJZXBHJNSF-RQNVWYSMSA-N 446.541 6.682 30 1 IKEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC/C2=N\OCCC#N 254080603 WIZOEYDUOXKTRB-FRUIBDSQSA-N 440.628 6.147 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)[C@H](OC(=O)/C=C(/C)CC)[C@@H]12 257454213 JIHQHYGTRUPAHN-AFERWZNASA-N 442.596 5.516 30 1 IKEF endogenous,in-man C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1CC3 257558713 UULZCTIPCNJXAT-KKBTUEFOSA-N 440.756 8.725 30 1 IKEF endogenous,in-man COc1ccc(Cl)c(-c2ccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc2F)c1 587143818 ZTMUHTOZQSNMRW-UHFFFAOYSA-N 445.803 6.588 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]21/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21 963259047 QWZMSJMXCUBWIZ-FECOFQHFSA-N 436.338 5.671 30 1 IKEF CCCCCCCCCCC[C@@H](c1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O 1772589398 LJKJABUIDJVHPF-QHCPKHFHSA-N 436.592 7.560 30 1 IKEF CCCCCCC=CC[C@H](CC)CC[C@@H](CCN)[C@@H](CCc1ccccc1)CC(=O)O 2356321072 MBIKVFQAWGBHEU-URORMMCBSA-N 429.689 7.398 30 1 IKEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@H]2OC 2356352345 RPBDTELVTDNUHM-MWEZNDHXSA-N 446.587 5.177 30 1 IKEF CCCCCCOC(=O)[C@@]12O[C@]1(CC=C(C)C1CCCCC1)C(=O)c1ccccc1C2=O 2356355984 XMCOTZLDFODUEY-KAYWLYCHSA-N 438.564 5.614 30 1 IKEF C=C(COC(=O)CCC)[C@@H]1CC=C(C)Cc2cc(co2)CCC=C(COC(C)=O)CC1 2356603157 ZYZOFJJZDAYDND-XMMPIXPASA-N 428.569 5.890 30 1 IKEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1O)C[C@H](CC=C(C)C)C(C)(C)O2 2356694804 JJMWPCIGAITBBF-KRWDZBQOSA-N 438.520 5.394 30 1 IKEF Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N 13151871 BGAVJZLWCJRXEB-NRFANRHFSA-N 445.935 5.046 30 3 IKEF COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4)sc23)c(Cl)cc1Cl 13586613 BZZYOJQOEXVZLP-UHFFFAOYSA-N 426.328 6.894 30 1 IKEF COc1cc(Br)c(/C=N\c2cccc3cc(OC)c(OC)cc23)cc1OC 18117170 RIPSKRZMPZREBA-FMCGGJTJSA-N 430.298 5.387 30 1 IKEF COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC 28711705 RBDGPWIWHUSKOE-UKWGHVSLSA-N 433.533 5.134 30 1 IKEF C=CC(C)(C)c1cc2c(c(O)c1OC)O[C@H]1c3cc(CC=C(C)C)c(O)c(O)c3OC[C@@H]21 31169305 VGBGRXAEVIELHM-JTSKRJEESA-N 438.520 5.394 30 1 IKEF biogenic COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43011547 SYKUDHLSTNLABG-MRXNPFEDSA-N 445.840 5.275 30 1 IKEF Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(C#N)cc2)CC1 45192510 UKTDLXQKBWIYHZ-UHFFFAOYSA-N 431.561 5.224 30 1 IKEF Cc1ccc(F)cc1NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574669 FIFJZZOGKIENCS-VIFPVBQESA-N 437.180 5.108 30 1 IKEF biogenic C=C(CCC(=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 95913631 GMDDVZLQGXLMTM-LJCAUIHTSA-N 436.724 8.543 30 1 IKEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc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c1cc(/C=C\c2nc3cc(C#N)cc(Br)c3[nH]2)ccc1OC(F)F 587130089 JWNIUJBLQUHSQX-XQRVVYSFSA-N 434.240 5.368 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc2c1 587165560 ZQDWXXLAZLSXQF-UHFFFAOYSA-N 442.885 5.564 30 1 IKEF CCCCCCCCOc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br 587192189 WKKWHKWHJWDLSJ-UHFFFAOYSA-N 442.357 6.309 30 1 IKEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546341 JHSAJZDATHQAEY-WVBUVRCRSA-N 425.362 5.049 30 1 IKEF N#Cc1cccc(COc2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)c1 587572818 RBJTXUNFWZNROY-NAKRPHOHSA-N 449.462 5.546 30 1 IKEF O=C(/C=C\c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1)c1ccccc1 587615311 GNIBGVXACACDIX-VWVKGMFLSA-N 438.435 5.584 30 1 IKEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)cc12 1857592136 MVLQSAIIKQCXDH-OAHLLOKOSA-N 437.425 5.251 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356356049 KIILAFJJEYEVJN-FPISNSNNSA-N 438.652 6.655 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@@]3(C)CC[C@@]12C 2356386561 MXYLDIMUQWJSEO-ZVGISXRXSA-N 442.728 7.594 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C23CCC(CC2)O3)cn(O)c1=O 2356472743 HJCSSOXITDMEEP-KGYBWOFOSA-N 441.568 5.273 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)C=Cc2c(cc(C=Cc3ccc(O)c(O)c3)oc2=O)O1 2356585526 SJVTTXIXXHXZLO-DFHRPNOPSA-N 448.559 6.548 30 1 IKEF CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(OC(C)C)c(C#N)c2)CC1 198907534 SCWAGCFAZKGGBY-UHFFFAOYSA-N 434.580 5.124 30 3 IKEF CC(=O)N1CC[N+](C)(CCCCN2c3ccccc3Sc3cc(N=[N+]=[N-])ccc32)CC1 17259317 VDRMUMIOETWFAZ-UHFFFAOYSA-N 437.593 5.320 30 1 IKEF C=C(CCNC(=O)CC/C=C/C[C@H](CCCCCCC)OC)[C@@]12O[C@@H]1CC=C(C)C2=O 44388291 MNBBBIJBVPWYSD-AIIVTHQSSA-N 431.617 5.208 30 1 IKEF CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O 59200544 LTVDFSLWFKLJDQ-QLVXXPONSA-N 446.716 7.761 30 1 IKEF CC(C)=CCC1(CC=C(C)C)C(O)=C(C(=O)c2ccccc2)C(=O)C2=C1OC(C)(C)C=C2 86022864 OTRCLBQWYGTKAX-UHFFFAOYSA-N 432.560 6.582 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 137300011 JBJAKZAOYBKUDH-LWTODMHQSA-N 448.776 10.566 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253641646 RHQVURMSSJFKAS-KGVDVVDYSA-N 442.772 8.661 30 1 IKEF endogenous,in-man C[C@H]1C[C@]2(OC(=O)[C@@H]1C)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255272014 URIXTJQXJUSJRY-XVTOMHQGSA-N 438.608 5.471 30 1 IKEF CCOC(=O)/C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1 473247520 DYSGYKHYCUHEGA-CJLVFECKSA-N 440.455 5.573 30 1 IKEF N#CC[C@@]1(c2ccc(OC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557978 UIFRHQJQUALIEC-KNQAVFIVSA-N 441.361 5.062 30 1 IKEF CC(C)(C)OC(=O)N1CC(c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)C1 587627658 HLQOHZORVMZNRB-UHFFFAOYSA-N 433.352 5.411 30 1 IKEF C=CCOc1cc(Cl)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587696865 UOFOBTHPWVLPPC-BIBXISHDSA-N 440.740 5.439 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc(C(F)(F)F)cc2)N1 587710814 FJCJYHWXUIKHSV-FWVNDXEPSA-N 430.239 5.165 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587717725 GNGXVUJUSFODRZ-ADLMAVQZSA-N 443.238 5.178 30 1 IKEF C[N@@+]1(CC2CCCC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772578577 XZRNYBOYEYCGQX-MHZLTWQESA-O 448.012 5.040 30 1 IKEF CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 1857571947 CBVNLIFSAHNJQG-JOCHJYFZSA-N 440.465 5.620 30 1 IKEF CC(C)CC[C@H]1C[C@H]2C[C@H](Cc3ccc(O)cc3CC#C[C@@H]3[C@H](N)[C@H]4CC[C@@]23OC4(C)C)C1 2356360679 LNICBRALBDSBLW-ZMQXPZCTSA-N 449.679 5.864 30 1 IKEF CC(C)=CC(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356477714 FPBGDMGTAHIUMI-UHMKQHQISA-N 440.672 5.351 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC)CC[C@@]34C)[C@H]12 2356641288 KZKFBEQAUKRRAG-FRUCWKMASA-N 440.756 8.679 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=CC1=O 2356674426 HVAZFZFAAOHVMD-UHFFFAOYSA-N 448.691 8.883 30 1 IKEF CCCO/N=C(\C)[C@@H](Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 16052251 YAWURVGPVQWWHE-UJUJBVAOSA-N 436.508 5.275 30 1 IKEF in-vitro Cc1ccc(/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 72186352 GLDHICOCMCLQQC-CZUORRHYSA-N 436.383 6.429 30 1 IKEF N#Cc1c(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@@H]2C3)oc(-c2ccccc2)c1-c1ccccc1 104266633 SPLDJWQKNDEDDN-UIFIKXQLSA-N 438.483 5.179 30 1 IKEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 255232522 MEIJIKXWOMTKCH-KBHFEZNTSA-N 428.657 5.657 30 1 IKEF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc(C#N)c(C#N)cc2[nH]1 587088555 ZLYZXJIQNDKNCX-VOTSOKGWSA-N 433.302 5.337 30 1 IKEF CCCCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402894 IWLWJCRPGMMYQU-GDLZYMKVSA-N 435.652 8.139 30 1 IKEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)n(Cc4ccccc4Cl)c1C)[C@@H](C2)C3=O 587420419 PDYZQTHHNAZHOQ-HFZDXXHNSA-N 446.934 5.372 30 1 IKEF C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OCC=C)c1 587599389 XCXZVKXPEPFZNF-ZEQKJWHPSA-N 430.456 5.225 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCC/C(=C/c3ccccc3)C2=O)N1 587822603 LQRCMZXDFBHVDB-BHFQSRCMSA-N 428.345 5.616 30 1 IKEF CCCCCOc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cc1Br 587966004 FVMAZBZFXWPKIL-KHPPLWFESA-N 427.342 6.099 30 1 IKEF CCOc1ccc(N/C=C2/C(=O)c3ccccc3[C@@]23NCCc2cc(C)c(F)cc23)cc1 962297684 KTPBTUMCZHLYLO-QFDNUGPTSA-N 428.507 5.114 30 1 IKEF Cc1cc(C)c2c(c1)CC(C)(C)C(=O)[C@@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963207538 RBNHSBAIWMSASO-PDDLMNHVSA-N 434.583 5.821 30 1 IKEF CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCCC=C[C@@H]1C 1857742409 KBXKNKZCJANIIA-WIPAUOBRSA-N 432.645 6.148 30 1 IKEF C[C@@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C[C@H](O)[C@@]3(C)CC[C@]12C 2356519669 LNNWSVKNXMQWRK-PBFHNPPKSA-N 440.712 7.204 30 1 IKEF C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)[C@H](O)CC[C@@H]4[C@@]3(C)CC[C@]2(C)C1 2356549694 DUGUOZHQZXSOBI-RXPFOTKCSA-N 444.744 7.530 30 1 IKEF C=C(CCC(C)C)[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356648980 VXQQSAKRRWECNU-CVYVWCLNSA-N 440.712 8.126 30 1 IKEF C=C(C)[C@@H]1C[C@H](C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@]34C)[C@H]12 2356673811 VOIDFOLJNLTBBN-GGIPINFUSA-N 440.712 8.141 30 1 IKEF C=C(C)[C@@H]1CC[C@@]23C=C(COC(=O)C4=CCC(=O)C=C4)[C@@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)C3 2356789470 DIVMYFAIDUSONN-OFEMSCMUSA-N 438.564 5.185 30 1 IKEF N#Cc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@H]2c2cccs2)c1 9433573 WKZANDWYWAODKM-RPWUZVMVSA-N 441.556 5.482 30 1 IKEF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1 14957187 NKKSIIYIDSJFSX-UHFFFAOYSA-N 430.429 6.214 30 1 IKEF C=CC[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 36402461 NRECYYVKXMGTGN-XHCPBJCQSA-N 426.729 8.479 30 1 IKEF Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)Nc5cccc(C#N)c5)c4)c3)[nH]c12 45188304 HBVDDNGAVDYQQG-UHFFFAOYSA-N 443.510 6.721 30 1 IKEF N#Cc1cccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1 45259146 JJTRABNAXJCKML-UHFFFAOYSA-N 430.924 5.707 30 1 IKEF c1ccc([C@H]2CCS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)cc1 49033865 RGZGFOJOCZGGIT-OAQYLSRUSA-N 444.629 6.406 30 1 IKEF N#Cc1cc(S(=O)(=O)Nc2cnsc2)ccc1Oc1ccccc1-c1ccccc1 95582721 VTZPRTNZJNFIHP-UHFFFAOYSA-N 433.514 5.275 30 1 IKEF CC(C)[C@@H]1[C@@H](C)[C@H]1C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 121227985 CYEIJRKSMYAHGE-OYXKMZPTSA-N 426.685 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C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 103106680 MJTTZPJXKAGWID-NBSWJKLMSA-N 446.672 5.474 30 1 IKEF C=CCN(CC=C)c1nc(NCCCCCCCC)nc(Oc2ccc(OC)cc2)n1 104930027 ASLDILATBDHXOY-UHFFFAOYSA-N 425.577 5.623 30 1 IKEF CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2 169337916 BXLHBJKJFIKNLE-UHFFFAOYSA-N 432.713 8.253 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 211322714 LGWPVSYEGQFZII-VDJOWXGMSA-N 440.712 8.126 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@H](C)C=NOC[C@H](C)[C@H](OCc1ccccc1)C(C)C 254012168 MWTCQRUHLHPMAV-YFQNEARWSA-N 439.640 6.744 30 1 IKEF CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)/C=C/c2ccc(Cl)cc2)C1 299815279 NENJSPDIPUQAKN-BMWDQMSFSA-N 445.410 5.507 30 1 IKEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCCOc1ccccc1 299830615 OJJUIHKECCXLHJ-AEEMYVKYSA-N 437.536 5.359 30 1 IKEF CCCCn1c(-c2ccc3ccccc3c2)c([C@H](C(=O)NO)c2ccccc2)c2ccccc21 299856968 DIYLDWVSFYODDA-HHHXNRCGSA-N 448.566 6.899 30 1 IKEF N#Cc1cc2nc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)[nH]c2cc1C#N 587031760 UZVHWWCFEDEGFM-UHFFFAOYSA-N 443.919 5.429 30 1 IKEF O=C(c1c(-c2cccc(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587626614 YAWWJNGDBZJTHV-UHFFFAOYSA-N 443.240 6.757 30 1 IKEF C=CCOc1ccc2ccccc2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587802230 QEOWLHIHRRPJGU-LFVRLGFBSA-N 426.329 5.930 30 1 IKEF Cc1c([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccn2c1C#N 963832595 QSVVTLVPCFZZEY-MUUNZHRXSA-N 432.527 5.415 30 1 IKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1 1857748610 YMLUVSXREHZYSQ-HSZRJFAPSA-N 425.532 6.184 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356450979 QFHBNLYVVLCBHK-ACZFDHQDSA-N 426.685 7.412 30 1 IKEF C=C(CCC(C)C)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356503647 OMQDMWPUINGWDM-CNJIJGPKSA-N 426.729 8.025 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CC1=C3[C@]2(O)CC[C@]3(C)[C@H]([C@@H](C)CC[C@H](C)C(C)C)CCC1=O 2356510857 OSDBFYYNQOZBLN-NTCUMMJFSA-N 442.684 6.239 30 1 IKEF CCCCCCCCC=CCCCCCCCCOC[C@H](COC(C)=O)OC(C)=O 2356514843 OHDKWRQTPPAVRR-RUZDIDTESA-N 426.638 6.535 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)C[C@H](O)[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356553448 ZSJHRPGBMIOBJR-HCDSASGNSA-N 446.716 5.966 30 1 IKEF CC(C)CC[C@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC(=O)[C@H]3[C@H]1C 2356554195 LTBDUCFISYPQDN-YHADMPSRSA-N 428.613 5.083 30 1 IKEF C#C[C@@H](O)C=CCCCCCCC#CCCCC#CCCCCCCCCC[C@H](O)C#C 2356815798 CVIVQSQJECBERF-LOYHVIPDSA-N 436.680 6.559 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O 15212503 COKUCRXLRIRZQM-HJPURHCSSA-N 438.520 5.610 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@@H](C)[C@H]1O 27418682 PSWKLSOBPNHZSY-NWPLBZIASA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCSc1ncnc2c1ncn2CC(=O)Oc1ccccc1 43443412 PDVPCNSSRSZTSA-UHFFFAOYSA-N 426.586 5.665 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c(C)[nH]c5ccc(Cl)cc45)[C@H]3C[C@H]12 82053063 YSLSGKSYWXEJTO-WLWXDCRWSA-N 441.015 5.576 30 1 IKEF C=C(C)COC(=O)C(C)(C)[C@@H]1C=C[C@@]2(COCOC)[C@@H](OCC(=C)C)CC(C)=C[C@H]2C1 84690159 XGIYERIUBJGHDA-KSZLKVKMSA-N 432.601 5.242 30 1 IKEF CC(C)[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 96906566 XEKRTOWRQBAVBA-GTEAAWKQSA-N 442.559 6.648 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 103523409 LDXTXVPICJYUBF-UQNFDQQLSA-N 448.357 5.083 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CC)sc1SCC 104085479 OFVOISOMXPDESJ-PMIVHWTLSA-N 433.639 6.430 30 1 IKEF CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119290606 IWNCBADONFSAAW-LHBJKREZSA-N 428.701 7.204 30 1 IKEF in-man CC1(C)CC(NC(=O)c2ccc(Oc3cccc(Cl)c3C#N)c(Cl)c2)CC(C)(C)N1 146109785 KEQNDTQSYJCIBP-UHFFFAOYSA-N 446.378 5.696 30 1 IKEF C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 238751403 FOXJLKMOTPKZBM-LSAHGPHOSA-N 426.685 8.190 30 1 IKEF CCCCCC/C=C\CCCCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)OC 238775713 IRHOHFUQPSUKNO-ASDOUKNYSA-N 430.717 9.260 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=CC(=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 253770568 GJRHBVPNSJKQGM-SRMLTHCZSA-N 429.645 6.008 30 1 IKEF N#CC1(c2ccccc2F)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587331204 IVTPIBAJKMEFSP-YXKBGSERSA-N 445.465 5.804 30 1 IKEF N#CC[C@@]1(c2sccc2-n2cccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378479 VPSPDNLWYNEREH-RCZVLFRGSA-N 444.487 5.552 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693282 NCFAAHRKTBFBPS-YPMLDQLKSA-N 443.143 5.531 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc2sc3cc(Br)sc3c2s1 587920143 BDAMHTPXGZIBBT-UHFFFAOYSA-N 439.808 7.002 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccnc(Cl)c2[nH]1 587959642 MWJQLRJBQTXGRH-KTKRTIGZSA-N 446.123 9.362 30 1 IKEF Cc1cc(Br)cc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963189078 BYMBKORFVODETG-DQEYMECFSA-N 431.377 6.144 30 1 IKEF C[C@]1(c2ccc3ccc4ccccc4c3c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963209863 YOLDUAQWDWCSAT-ZWXJPIIXSA-N 438.574 7.379 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]34C)[C@H]12 2356426431 YPGFCKKNIMIJPA-KJIQCZTPSA-N 440.712 8.119 30 1 IKEF COc1cc(C(=O)C=Cc2cccc(O)c2O)c(O)c2c1O[C@](C)(CCC=C(C)C)C=C2 2356441304 NEMLHYXHONIVLM-AREMUKBSSA-N 436.504 5.619 30 1 IKEF CC(C)=CCC[C@H](C)C1=C(O)C(=O)[C@]2(C)[C@H](C[C@@H](C)c3ccc(C)cc3)C=C(C)C[C@H]2C1=O 2356799470 UMFQCPKCUYYDAR-ZRGYVCGSSA-N 448.647 7.424 30 1 IKEF O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)OCc1ccccc1 1644585 OOEABJDRXFVFAF-UHFFFAOYSA-N 444.734 5.638 30 1 IKEF O=C1C(Cl)=C(Sc2ccc(Br)cc2)C(=O)c2[nH]c(-c3ccccc3)nc21 29048492 WBPYCYGFLXAMFT-UHFFFAOYSA-N 445.725 5.461 30 1 IKEF CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2cc(OC)ccc2C1 42923459 SSCBWNADCCQLEV-MUUNZHRXSA-N 429.733 8.404 30 1 IKEF Cc1ccc(/C(=N/O)NCC[C@@H]2CCCN2C)c(Oc2ccc3oc4ccccc4c3c2)n1 72102471 HQWJUCAHVRKRPP-SFHVURJKSA-N 444.535 5.291 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OC/C=C/c3ccccc3)cc2/C1=[N+](/C)[O-] 101141136 JNEKKRPEDXNPKN-BRCFUMFKSA-N 439.511 5.087 30 1 IKEF C/C(=N\O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 103003124 AMYHZSATTSRUIH-DPUUCRMWSA-N 448.906 5.452 30 1 IKEF CCCCCCCC[C@H]1O[C@@H](CCCCCCCC)O[C@@H](CCCCCCCC)O1 238733976 NYNNHRNLJIKBOW-LFAHNIRDSA-N 426.726 9.280 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257793689 ZQIULKXWJGSFAC-HCBJAHLUSA-N 436.680 6.902 30 1 IKEF endogenous,in-man C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587770902 KKUGHNMLGGDEHM-DMZKTXOQSA-N 438.300 5.271 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C\c1ccccc1)CCC[C@H]2C=O 587818879 GEELUALSYCJPGZ-FYCCWRDTSA-N 428.345 5.400 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(/C=C\C(=O)c3ccccc3)o2)N1 587831910 YPVSAVGPZPLIPY-MTMYQIMKSA-N 440.312 5.701 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC)cc4)cn3c2)cc1 1911575470 NQANQPBUSXASMN-JOCHJYFZSA-N 440.499 5.171 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356420081 NKFNFFJDQWGZHZ-TXTNOBDUSA-N 426.685 7.124 30 1 IKEF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356464332 GCHGDPVSONOHQE-LGIQQHHQSA-N 438.656 5.066 30 1 IKEF C=C(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356552388 NYMKWDLAKRAMQT-SMYMILSTSA-N 442.728 7.140 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356647242 GFTSVPYPUNKPOP-ULLXUBLWSA-N 428.701 7.204 30 1 IKEF N#Cc1c(NC(=O)COC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)oc(-c2ccccc2)c1-c1ccccc1 3292859 SPLDJWQKNDEDDN-QMMLZNLJSA-N 438.483 5.179 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#Cc1ccc(C#CCCCCCC/C=C/[C@H](O)C#C)o1 13308344 MSEPEXPRPXXNRF-HYMFQIPFSA-N 444.615 5.764 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)/C=C/CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 29250373 ZSRZLHUUFCGCDW-CJNCWEJPSA-N 442.684 6.261 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C\[C@@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O 38791502 ZGLHBRQAEXKACO-HUMPOYGRSA-N 428.657 5.727 30 1 IKEF Clc1ccc(-c2[nH]c3ccccc3c2-c2coc(/N=C/c3c[nH]c4ccccc34)n2)cc1 40847573 WUJURGXJYAVMBT-IPPBACCNSA-N 436.902 7.375 30 1 IKEF O=C1C(O)=C(Cc2ccc(OCCOc3ccc(Cl)cc3)cc2)C(=O)c2ccccc21 40937927 PGALWWUIFYIVDN-UHFFFAOYSA-N 434.875 5.232 30 1 IKEF O=C(NC(=O)c1ccccc1Cl)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 103222638 FRXIXCANTKIUKG-UHFFFAOYSA-N 442.718 5.591 30 1 IKEF CCCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(OC)c1 103286458 KDUODCMJNKMQFI-HSZRJFAPSA-N 429.551 7.175 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc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endogenous,in-man C=C[C@@H]1CN(CCCCCCC)CC[C@H]1C[C@H](O)Cc1ccnc2cc(O)c(OC)cc12 299854385 XQOPWIPFVNZVOR-GIWBLDEGSA-N 440.628 5.337 30 1 IKEF FC(F)(F)c1cc(CCc2nc3ccc(C(F)(F)F)cc3[nH]2)cc(C(F)(F)F)c1 587112610 WTKCBHBWTGALMA-UHFFFAOYSA-N 426.282 6.405 30 1 IKEF C=CCOc1cc(Cl)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587696868 UOFOBTHPWVLPPC-PRWKNARSSA-N 440.740 5.439 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc2c(cc1OC(F)F)OCO2 963206375 OTTXOUODSIPZIW-GBXCKJPGSA-N 434.442 5.229 30 1 IKEF COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)c(CC=C(C)C)c2O)cc1F 1772607557 USNBPRHBEAZQKA-UKTHLTGXSA-N 438.539 6.462 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@]24O[C@]143 1857746151 CXAIOGJTEZTHPI-USINDFECSA-N 442.684 6.335 30 1 IKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(OC)cc1 1857752236 MIGPOPMPYBTNRU-DEOSSOPVSA-N 434.646 6.002 30 1 IKEF Cc1cc(C)c(C2(C)CC(C(=NO)c3cc4cc(Br)ccc4o3)C2)c(C)c1 2356309626 XDIXYDGTNAQYNS-UHFFFAOYSA-N 426.354 6.667 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356375344 ZRZRJHAYWIOCML-VHSIEHCKSA-N 447.619 5.855 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356608539 REJPMTZFOIEIOY-BIYZHREQSA-N 426.685 7.412 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCCO)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356677657 HKLJZPMEKAIBDJ-QXBLYTHLSA-N 426.729 8.193 30 1 IKEF C=CCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1 29388824 DBJFLLHSZHVAFB-COOPMVRXSA-N 449.547 5.865 30 1 IKEF CCCCCCCCC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 64274767 UKIHTTOWLZLBIC-JOCHJYFZSA-N 447.406 6.640 30 1 IKEF O=C(C[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc2ccccc2c1 84596799 GTNCGEIXFMZDSY-UHFFFAOYSA-N 429.499 6.214 30 1 IKEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176543 DOJKSNINMWIEHG-QHCPKHFHSA-N 447.556 5.687 30 1 IKEF CCCC[C@@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 100992753 MKMXEOIBEFRGOU-CEIFXGDLSA-N 427.585 5.246 30 1 IKEF CCCCCCCN(CCCCCCC)CC[C@H](O)c1cc2ccccc2c2ccccc12 169339536 LMBCBPWARPNQRS-HKBQPEDESA-N 447.707 8.659 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C\c1ccc(O)c(OC)c1 223653775 NAVDQEOBTUFKOL-PLWCYHAZSA-N 444.656 7.995 30 1 IKEF C=C[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 238768359 RLBWCQXLSQFXJK-KBBZHXTQSA-N 442.728 8.509 30 1 IKEF C=C(C)[C@]1(O)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@H]1CCCO 255235347 MMVRRFYBKHIWCR-VJEQMZRBSA-N 444.744 7.387 30 1 IKEF CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@H]([C@@H](C)CC)N(C[C@H](C)CC)C1=N 299864710 RYKMAXMZJRRUED-NAVOZUGXSA-N 448.744 5.349 30 1 IKEF COc1cc(/C=C/c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(Cl)c1OCC(C)C 587047396 WESIQKCCYADQGX-SNAWJCMRSA-N 449.860 6.321 30 1 IKEF CCCCCCCCOC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349099 PJTWEDMWGPPWEU-RSXGOPAZSA-N 442.527 5.943 30 1 IKEF CCCc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883549 OBJPYYLRZKCQPF-UHFFFAOYSA-N 436.382 6.323 30 1 IKEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1NC(=O)C1CCCCC1 587902013 FITYXBYNFZVZLW-UHFFFAOYSA-N 425.912 5.054 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccc3ccccc3c1)N2C 653735478 OQRDVVUYPKWCEN-MHZLTWQESA-N 445.607 6.479 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 685935364 NJBMGUDGYKNMIJ-RJMZPUKGSA-N 430.673 5.496 30 1 IKEF biogenic,in-vitro CCC(C)(C)C1=C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(C)(C)CC)=CC1=O 962762566 JLTFPCVPTNJKGL-KBMIEXCESA-N 447.541 5.836 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c[nH]c2cc(Br)ncc12 963193152 RNLGKHOCDYQXIY-VWNXMTODSA-N 443.348 5.538 30 1 IKEF CON=C(c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C1CCCCC1 1772589781 SYXTWOVPTQVRNC-RYRVMRHHSA-N 439.640 6.836 30 1 IKEF CCCCCCCCCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 1772600448 KVKOXGKJYJVHBJ-UHFFFAOYSA-N 447.595 6.906 30 1 IKEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@@H]2OC(C)(C)OC[C@@H]2C)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@@H]2O[C@]21C 2356444328 SDQRHRGPQJYFAT-MOJXNHMDSA-N 442.640 5.830 30 1 IKEF C=C(C)[C@@H]1CC[C@]23O[C@]2(CC[C@]2(C)[C@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@@]23C)[C@]1(C)O 2356523306 MOSMFUDZBAPMRN-XWLREZMNSA-N 428.613 5.346 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO)C(C)C 2356807119 WDUCGVVUWZHQBK-MAPFWBEBSA-N 430.673 5.498 30 1 IKEF Cc1ccccc1-c1cc([C@H](OCc2cccc3cccnc23)c2cncn2C)ccc1C#N 28354368 UUHYTJOZNUHCNO-LJAQVGFWSA-N 444.538 6.122 30 1 IKEF N#Cc1ccc(CN2CC[C@@H](Oc3ccc(NC(=O)c4ccsc4)cc3Cl)C2)cc1 45302958 YAFOWWZUUDPIRR-HXUWFJFHSA-N 437.952 5.179 30 1 IKEF N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)(F)F)c3)c3ncccc3c2)cc1 58575420 XHTXJGIGTBXXKD-UHFFFAOYSA-N 448.444 6.836 30 1 IKEF CCCCCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)O)O2 96272105 OJZKZGVSDVRSAW-MUUNZHRXSA-N 446.672 7.860 30 1 IKEF O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21 96930253 GDIILCKEJDMANW-GDLZYMKVSA-N 443.526 6.196 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 100653962 ODYJNUNVOCLZIP-UNMCSNQZSA-N 428.610 5.313 30 1 IKEF CC(C)CCCCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 100934861 ZSNYZLVSZVSSTQ-ZHPVOZJHSA-N 428.613 5.697 30 1 IKEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101274801 KNQOBWUXXIJEBX-QOTXFVGASA-N 434.592 5.456 30 1 IKEF O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1 103238383 SDVVTNQPXLQDHN-YCMUPVKYSA-N 432.863 5.154 30 1 IKEF Cc1nc(N[C@H](C)c2cccc(-c3cncc(C#N)c3)c2)cc(-c2ccc3ncsc3c2)n1 141924854 RBGNCVISGYAYKF-MRXNPFEDSA-N 448.555 6.169 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 257631259 XTQQLVJPORCMAK-BFISIOCSSA-N 430.585 5.206 30 1 IKEF endogenous,in-man C=CCc1cccc2nc(CSc3cc(C(F)(F)F)c4cn(CCC)nc4n3)[nH]c12 587114495 CHAWKKQNVHPBHO-UHFFFAOYSA-N 431.487 5.757 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCC/C(=C\c3ccccc3)C2=O)N1 587823754 RJFZQJSENMTZLC-FJDLFOEFSA-N 428.345 5.616 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C(=O)C[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356392803 PTHAFFCJPZUCOQ-NAHMCFKCSA-N 440.712 7.204 30 1 IKEF COc1c(CC=C(C)C)cc(C=CC(=O)c2c(O)cc(O)cc2O)c(CC=C(C)C)c1O 2356590027 BTVGKIWEGFQOTG-UHFFFAOYSA-N 438.520 5.431 30 1 IKEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356673160 GUXVQBOMRFNXAD-XYVCRQJUSA-N 438.608 5.169 30 1 IKEF Cc1ccccc1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 28011787 IRCWZGVXWBZGSV-VNZNNEMNSA-N 449.591 5.422 30 1 IKEF Cc1nn(C)c(-n2ccc3ccccc32)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 28474347 RATBOSAIANXNBE-JVWAILMASA-N 444.535 5.178 30 1 IKEF CCCCCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 36311257 UFOLZNRDMNZNNA-HHHXNRCGSA-N 436.599 7.733 30 1 IKEF C[C@]12CCc3cc(C(=O)O)ccc3C1=NN(c1ccc(C#N)c(Cl)c1)[C@H]2C1CCCC1 58592292 PPFCSJSDICUJFB-ZCYQVOJMSA-N 433.939 5.645 30 1 IKEF C[C@@H]1C[C@H](N/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC(C)(C)C1 72183744 NQDCYMSGJVCFLB-YPMHNXCESA-N 425.426 5.371 30 1 IKEF CCCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692546 NWOCFLOMBOQAIR-UHFFFAOYSA-N 445.523 5.128 30 1 IKEF CCCCCCCCCCCCOC(=O)[C@@H](F)C(=O)Nc1c(C(C)C)cccc1C(C)C 100802915 VCRMNWLRBITYGF-DEOSSOPVSA-N 449.651 7.674 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937178 IXHACUTUTOCSJE-RKUMHFNSSA-N 440.756 8.415 30 1 IKEF endogenous,in-man Cc1cc(Cl)cc2c(C(=O)c3cccs3)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587624042 DDOXHWPUKDUMMD-UHFFFAOYSA-N 443.771 6.712 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(C)(C)C)C(=O)C=C2C(C)(C)C)N1 587823000 NWWHMHVTUYVHJV-JCQPUDPBSA-N 434.393 5.845 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cccc(C#N)c2[n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c1cc(O)cc(C)c1O)CCC=C(C)[C@@H](O)C[C@@H]1OC1(C)C 2356803569 XFVWZFWNPPFZHK-DQEYMECFSA-N 442.596 5.455 30 1 IKEF CCN1CC[C@](O)(/C=C/c2ccc(C(C)C)cc2)[C@@H](C(=O)/C=C/c2ccc(C(C)C)cc2)C1 16958984 WZLWYHADODLHEK-KUYMQYDUSA-N 445.647 6.302 30 3 IKEF N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(Nc1ccccc1)C2=O 1859616 BIGXHKZVGYIKTJ-UHFFFAOYSA-N 430.467 5.098 30 1 IKEF CC(C)[C@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H]1C 13524501 XUBCLKHKJZCPFZ-WGLRHWGRSA-N 428.701 7.156 30 1 IKEF O=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O 13761581 KGNOOMFHDAFWMR-SDNWHVSQSA-N 425.440 5.114 30 1 IKEF CC1=C(c2ccccc2)Cc2ccc(OCCCCCCN3CCC(O)CC3)cc2C1=O 13834841 PWLUOPBBSJZIGI-UHFFFAOYSA-N 433.592 5.295 30 1 IKEF Cc1c(S(=O)(=O)/N=C(\S)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12 26381140 PYSPTJKHCCVJOC-UHFFFAOYSA-N 431.391 5.603 30 1 IKEF O=C1C(Sc2ccc(F)c(F)c2)=C(Sc2ccc(F)c(F)c2)C(=O)c2[nH]ccc21 28817990 RMPTYAHMZHWBKV-UHFFFAOYSA-N 435.423 5.746 30 1 IKEF CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(C#N)cc3)ccc21 58582467 NDBCFJNXVCOSEG-BBELGVGPSA-N 426.535 5.983 30 1 IKEF Cc1ccsc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1 64499178 MXKQWYVZOHBNBO-UDWIEESQSA-N 434.941 5.688 30 1 IKEF COc1cc([C@@H](CC=C(C)C)OC(=O)CCc2ccccc2)c(OC)c2c1C(=O)C=CC2=O 72175268 IKFJUAOJMYBIJM-JOCHJYFZSA-N 448.515 5.212 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nn1 84706421 HDUQQGKQYYEHMP-UHFFFAOYSA-N 429.520 5.439 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 103867091 LPAFHGIUHBVTCG-PYELIRLRSA-N 447.531 5.556 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1C(F)(F)F 103910129 DLZKZCCFKWBMRP-SWGLTJSJSA-N 447.478 6.142 30 1 IKEF CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)C(C)(C)C 195476961 CDNHNVDUCOUTSL-NHDOVPPCSA-N 438.728 6.811 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 255261645 QUGZOXCXHGEACS-MSNFKUOOSA-N 436.592 5.187 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2C1 257443639 IFVLEXPVJXHCAY-CUQHIFEXSA-N 440.712 7.348 30 1 IKEF endogenous,in-man CCCCCCCCOc1cc2nc(-c3cc(CO)ccc3F)[nH]c2cc1Br 587140896 UTYCCEGCWYJTTM-UHFFFAOYSA-N 449.364 6.363 30 1 IKEF N#CC[C@@]1(c2ccc(Br)o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324088 OVSNSGQMXSOIQC-FPOVZHCZSA-N 442.240 5.055 30 1 IKEF CCCCCCCCCc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N[C@H]1CCCCC1=O 587627046 MKODYFHMVXPIPQ-FQEVSTJZSA-N 431.020 6.664 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2c(F)cccc2Cl)N1 587721062 OKNJXIGADBYGCT-FKWBGFQESA-N 425.704 5.437 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(N)ccnc2[nH]1 587959289 KWNRCBALQXRVME-MDZDMXLPSA-N 426.693 8.290 30 1 IKEF COc1cccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)c1 1857651438 HGEYJWBCHSEYAI-XMMPIXPASA-N 447.468 5.328 30 1 IKEF 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]1OC(=O)CC(C)(C)OC 2356294112 WUOLYAYTKFQILQ-AAKQRZGXSA-N 432.601 5.377 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356461399 FOLFFJNPESRETA-QGHDSNTMSA-N 440.712 7.204 30 1 IKEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2O[C@H]([C@](C)(O)CCC=C(C)C)C[C@@]2(CC=C(C)C)C1=O 2356626691 GKXZMMSWIIFNIR-CWYCPHMGSA-N 444.612 5.899 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=NCCCN4CCCC4)CC[C@@H]32)C1 2356822991 GHSYWLKHFMASTM-YYFQJGACSA-N 440.672 5.808 30 1 IKEF CC(=O)OCc1cc(O)c2c(c1C=O)O[C@](C)(CCC=C(C)CC[C@H]1OC1(C)C)C=C2 2356859586 SVZJIYRBNZOQOH-RCZVLFRGSA-N 428.525 5.116 30 1 IKEF N#CC1(c2ccccc2)CCN(CCCNC(=O)[C@@H](c2ccccc2)C2CCCC2)CC1 29388662 CYPCIJWPPPMXEY-SANMLTNESA-N 429.608 5.024 30 1 IKEF CCCCCCCN[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 36330989 CLXFVMFIGPNKDW-AREMUKBSSA-N 437.672 7.356 30 1 IKEF CCCCCC(=O)S[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40407373 QFGJLTFZHLNUBT-HXUWFJFHSA-N 430.566 5.574 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 40430165 HHUONKOYXSHOJU-NYHFZMIOSA-N 442.342 5.528 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c1O 40979612 PRJYEZQXCUCQCI-GWMMUDDPSA-N 448.691 8.863 30 1 IKEF CCCCCCCCCCCCc1ccc(C(=O)C[C@@H](SCC(=O)O)C(=O)O)cc1 44220801 LZXDLDLKDLEGGK-JOCHJYFZSA-N 436.614 5.994 30 1 IKEF CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(C(=O)c2ccccc2)c1 71789493 KOWWUNWZCOKAIT-BJLQDIEVSA-N 428.315 5.617 30 1 IKEF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82159028 BZUGOGVHEVDECH-UHFFFAOYSA-N 447.542 5.290 30 1 IKEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1-c1ccccc1 95582249 TWMIQDQQFBBJBN-UHFFFAOYSA-N 445.475 5.352 30 1 IKEF Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N\c2nc3ccccc3n2C(C)C)cc1 100567000 CVZAIBUDSGPUEU-XYGWBWBKSA-N 432.549 5.477 30 1 IKEF CC(C)CC[C@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC(=O)[C@@H]3[C@@H]1C 135654922 LTBDUCFISYPQDN-VUYNEZLRSA-N 428.613 5.083 30 1 IKEF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c2c(Cl)csc12 143540224 XOVSXIFDCOXTDZ-BBATYDOGSA-N 435.896 5.561 30 1 IKEF CCCCCCCCCCCCCC[C@H](C)C[C@H](C)CCCCCCCCCCCC 206800404 FQODZRQUAUIXRQ-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF CCc1cccc2c([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c[nH]c12 587343564 CRRPLSNBCRINAP-IGKIAQTJSA-N 440.474 5.743 30 1 IKEF CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893174 WBLSBWYHSKQIMV-UHFFFAOYSA-N 442.264 5.315 30 1 IKEF COC(=O)c1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2c(F)c1Nc1ccccc1 587966050 RHWGVOODOORXSR-OUKQBFOZSA-N 429.451 5.437 30 1 IKEF Cc1ccc([C@@]2(CC(C)(C)C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963183806 BPJZMUCHUOWFFA-UHSQPCAPSA-N 438.571 5.863 30 1 IKEF Cc1cc(Br)cc2c1[C@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188106 ACFAAJMSYZGALK-AHWVRZQESA-N 443.388 6.070 30 1 IKEF CN(C)C(=O)Sc1ccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963191516 OYWAKDZHMROIHU-RPBOFIJWSA-N 427.573 5.673 30 1 IKEF COc1c2ccoc2cc2oc(C)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(N)n3)c(=O)c12 1772651133 UKFXLFGOLVTDOY-UHFFFAOYSA-N 441.418 5.178 30 1 IKEF C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@@]3(C)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356327813 JCMQWUXCWUAYCA-MVRLWLHBSA-N 440.624 6.407 30 1 IKEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2356726636 ZZIAGVWGLLNVAV-FPNXYFLSSA-N 442.728 7.546 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@]56[C@H](CCO)CC[C@H]5C[C@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 2356770137 XYRLWWURMBIJIB-JRNHXORSSA-N 447.707 6.881 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 13448443 ADQAJGPAAIXEPU-IPJRTWPGSA-N 438.615 5.809 30 1 IKEF CC(C)[C@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 29415117 SNOXQYNYFWMSKO-NRFANRHFSA-N 447.670 5.128 30 1 IKEF CC(C)[C@@](O)(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)CO 35241909 PWVIORKNJDXPGA-NOVGNEFJSA-N 426.641 5.482 30 1 IKEF C[C@@H](O[C@H]1CC[C@@H](N)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 36330259 XRGRBIWYLQEBSZ-QJJJLASOSA-N 435.383 6.214 30 1 IKEF N#Cc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 40976171 UMIUOKIHSMYBSU-UHFFFAOYSA-N 440.550 6.749 30 1 IKEF C[C@H](NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 45357221 KBIYVGIDQMDTMC-WYZSWBMLSA-N 430.529 5.336 30 1 IKEF C=CC(=O)Cc1ccc(C(=O)Cc2ccc(C)c(Cc3nccc(-c4cccnc4)n3)c2)cc1 96177474 QJNJOLGQYKPNDJ-UHFFFAOYSA-N 447.538 5.161 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 103521714 OMDOCKMLMQAOSY-QWODIWHTSA-N 436.379 6.781 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@@H]3CC[C@@]21C 255261644 QUGZOXCXHGEACS-DDARXNEHSA-N 436.592 5.187 30 1 IKEF CC(=O)/C=C/C[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257378141 AMXGJXIRRJIMHZ-YMVCZHSSSA-N 428.701 7.204 30 1 IKEF endogenous,in-man C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 257785070 ZNGUCFLTOCTQKJ-YPQDEZTHSA-N 426.729 8.335 30 1 IKEF endogenous,in-man CC[C@@H](C)n1c(-c2ccc3ccccc3c2)c([C@H](C(=O)NO)c2ccccc2)c2ccccc21 299862034 MKONSQNGKVPSSK-NFQMXDRXSA-N 448.566 7.070 30 1 IKEF O=C(c1c(-c2ccncc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625615 HREWTBSMTITVTP-UHFFFAOYSA-N 426.238 6.013 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2c(Cl)cccc2Cl)N1 587698099 YFMWASAWOTVHLP-KRDDEPHXSA-N 442.159 5.952 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccsc2-c2ccc(C#N)cc2)N1 587843229 HJISOQYNPMOELR-YUNKPMOVSA-N 427.342 5.812 30 1 IKEF COc1ccc(CC(=O)Nc2ccc(Cl)c(C#Cc3cc(Cl)ccc3OC)c2)cc1 587901878 XXILRGFLHDZVMA-UHFFFAOYSA-N 440.326 5.592 30 1 IKEF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587948401 BNYDIGWCKVWJPA-LNZPYGSCSA-N 426.520 5.591 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]21/C(=C\c2ccc(Cl)cc2)C(=O)c2ccccc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c1c(O)cc(O)c2c1O[C@H](c1c(O)cc(O)cc1O)CC2=O 15212555 OGLNLIXNHKHDEO-FPTDNZKUSA-N 440.492 5.012 30 1 IKEF biogenic C=CC[C@@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1 34610019 NNPLWRUDJVFIJN-PMACEKPBSA-N 446.513 5.141 30 1 IKEF CC(=O)N1c2ncccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40876137 YRZAQCBBGOFXFW-FQEVSTJZSA-N 430.335 5.551 30 1 IKEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 72178554 MEUZUVCZMYVHNO-KGVSQERTSA-N 449.337 6.654 30 1 IKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@]12Cc3c(O)ccc(O)c3C[C@@H]1O2 101178982 XHSQLTJRPQKNHN-FTUFNEFKSA-N 440.580 5.066 30 1 IKEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCC(=O)O)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21 135625327 PUXNXCHXYGADQM-DUIFHIKKSA-N 430.585 5.177 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137588106 HBBIPORYGNULJF-ZIHMWMKCSA-N 426.685 7.124 30 1 IKEF C=C(C(C)C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255237361 MTQRQVBXIWXVMV-MCLNHMTPSA-N 426.729 8.191 30 1 IKEF C=C(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C 255259484 PLYPOWMGAUAXPG-WQPOQZFBSA-N 440.712 8.119 30 1 IKEF N#Cc1ccc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2c1 587110302 QYWPTBBPMFDYLQ-UHFFFAOYSA-N 447.338 6.931 30 1 IKEF N#Cc1cc2nc(/C=C\c3cccc(I)c3)[nH]c2cc1C(F)(F)F 587183265 BXJZMWYHECZQOY-PLNGDYQASA-N 439.178 5.228 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341348 XAASDJYVSRCUSZ-YTMVLYRLSA-N 449.481 6.014 30 1 IKEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550600 VHNDAMJLARPPFQ-QPPBQGQZSA-N 440.417 6.234 30 1 IKEF CCCCCCCCCc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N[C@@H]1CCCCC1=O 587627050 MKODYFHMVXPIPQ-HXUWFJFHSA-N 431.020 6.664 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@@]3(C[C@@H](C)[C@]2(C)C1)N[C@H](C)Cc1cc(Br)c(F)cc13 587817878 NMFRBEAABGOKBE-OWHAFPDJSA-N 432.421 6.666 30 1 IKEF COc1ccc(Cl)cc1C#CCc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1 587898159 FPWUZRQVEFTFLT-UHFFFAOYSA-N 432.947 6.565 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1 587906924 ZHPRJZNNSDHHSR-UHFFFAOYSA-N 441.914 6.279 30 1 IKEF C[C@]1(c2cc(Br)ccc2O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191613 HDBZDCVTGSLWEU-LADGPHEKSA-N 433.349 5.541 30 1 IKEF Fc1cccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4cccc(F)c4)c3)cc2)c1 1857585863 WEPVCBVNNVQTKR-YAGSLNJISA-N 426.470 6.524 30 1 IKEF N#CC(C#N)[C@@H](C(Sc1ccc([N+](=O)[O-])cc1)=C(O)c1ccccc1)c1cccs1 1857620438 WLVAMRSUUDISIA-HXUWFJFHSA-N 433.514 6.122 30 1 IKEF O=C(Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1)c1ccc(Br)cc1 1857646428 WKOWWMRNZUDHPG-MDWZMJQESA-N 446.304 5.474 30 1 IKEF C#C[C@H](O)C=CCCCCCCCCCC[C@@H](C)CCCCCCCCC=C[C@@H](O)C#C 2356419021 DZMFLEBCARSIAA-NGDRWEMDSA-N 442.728 7.745 30 1 IKEF COc1cc2ccc(=O)oc2c(OC)c1OCC=C(C)CCC=C(C)CC[C@@H]1OC1(C)C 2356509537 SWLXITARPMBYFD-NRFANRHFSA-N 442.552 5.819 30 1 IKEF CC(C)=CCC[C@@]1([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)CO1 2356510297 UCFIUXHMKSHBDD-MHVWTHBMSA-N 440.712 7.302 30 1 IKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@@H]2C[C@@H](OC(C)=O)CC[C@]21C 2356525660 XCTNIQRWNJZGMX-PRJYAFFQSA-N 440.712 8.270 30 1 IKEF CCCCCCC=CCCC=CCCC=CCCCCCCCC[C@H](O)CCCCC 2356548980 MUAHZXPDULBMSN-SSEXGKCCSA-N 432.777 10.248 30 1 IKEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356654420 VBBDZLMGTFRWPP-QWHFOGPDSA-N 436.592 5.187 30 1 IKEF CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C=C5C=CC(=O)C(C)(C)[C@H]5CC4)CC[C@]23C)OC1=O 2356728393 IDZRCTSIODKGSC-FUMLHOSHSA-N 448.647 6.899 30 1 IKEF C=CCn1cc(-c2ccc(Cl)cc2)c([C@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 28465938 VVMFLLNLNDQQEU-QHCPKHFHSA-N 442.777 7.136 30 1 IKEF CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N\c1cccc(C(=O)O)c1 34112288 KEDPCSVQNCYEIK-GZAOZUBMSA-N 444.512 5.198 30 1 IKEF C=C[C@@H](O)CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1 49807737 NGSILLHLVIMOLX-LJQANCHMSA-N 429.438 5.931 30 1 IKEF CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C 66258600 YJTWMZAVLSDQNV-UHFFFAOYSA-N 433.383 5.978 30 1 IKEF O=C1/C(=C/c2cccc(C(F)(F)F)c2F)CCC/C1=C\c1cccc(C(F)(F)F)c1F 66263428 ITFAZLKDLZWFNS-WFYKWJGLSA-N 446.337 7.222 30 1 IKEF CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(C)=C1O 72178929 RAZPLVILXFNLJF-NRIMBHEUSA-N 444.612 5.899 30 1 IKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C 85545176 OCOYGJIGYNSOIS-HMYDQRPQSA-N 442.687 7.529 30 1 IKEF biogenic,in-vitro CC1=C2C[C@]34CC[C@@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@]12C=C[C@H]4N3C[C@@]31CC[C@H]2CCCO 85551962 HXGBGPLEVOVHQM-DYKKOLPOSA-N 431.664 5.868 30 1 IKEF biogenic,in-vitro CCCCCCC[C@@H]1CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103216800 VVDKXQXDYPZIPY-GOSISDBHSA-N 443.494 5.780 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1C 103530096 PUMGAQPNYFNKBJ-ZZIWUOEGSA-N 433.552 5.497 30 1 IKEF O=C1OCC(C(=O)c2cn(Cc3ccc(-c4ccccc4)cc3)c3ccc(Cl)cc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c1c(-c2ccccc2Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626248 RBTJSJGKKSQSJQ-UHFFFAOYSA-N 433.149 6.507 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587691867 DTDASZLGIAVXSP-IIUVHNRUSA-N 428.132 5.778 30 1 IKEF CCN(CCC#N)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587742190 QKCYTLHEPGXBPK-IVZQSRNASA-N 430.365 5.260 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@@]5(C4)NCCc4cc(C)c(F)cc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c1nc2c(N)nc3ccccc3c2n1CC(C)(C)O 49792979 DHTXBFJWNHVAJH-UHFFFAOYSA-N 439.648 5.558 30 1 IKEF N#Cc1c(Sc2ccccc2)c(Cl)c2nc(N)nc(N)c2c1Sc1ccccc1 58534709 YXPKLEVASURCHT-UHFFFAOYSA-N 435.965 5.622 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)cc(F)c2)cc1C 72103899 DKWWYIWDHSDXKD-UHFFFAOYSA-N 429.492 5.416 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(F)c2)cc1 82151159 OBDRZTJZYURAAM-DSBBEBOLSA-N 444.502 6.318 30 1 IKEF CC(C)CCCC[C@@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 101361440 GYHIFUWFMXPMSO-CTSVUUOESA-N 430.629 5.488 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc(C)o2)/C1=C(\O)OCC(C)C 104084917 XPULGHRULWZYOA-ZPOSYYCHSA-N 425.550 6.051 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CC)CC(C)(C)O)C[C@H]1O 169346878 YZQOCTWZVWCKEE-CCXVIJHQSA-N 430.673 5.951 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 256443523 MEWYFWRPPPAWSI-KZQAHBFGSA-N 426.685 7.124 30 1 IKEF endogenous,in-man CCCCCOc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1Br 587262012 KYHNZBJQJOFOPA-UHFFFAOYSA-N 442.313 5.511 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1Br 587877558 ARWHTWJFKOHZOE-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF CCC(C)(C)C1=C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(C)(C)CC)=CC1=O 962762569 JLTFPCVPTNJKGL-UQBPGWFLSA-N 447.541 5.836 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1Cc2ccccc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c2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21 28826150 CUMVJZLXAHCFDC-BJKOFHAPSA-N 426.482 5.950 30 1 IKEF CC[C@]1(C[C@](O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21 28826151 CUMVJZLXAHCFDC-DNQXCXABSA-N 426.482 5.950 30 1 IKEF C=C(Br)CO[C@@H](c1ccco1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 36383156 OFMGZSUFBURTOT-PKOBYXMFSA-N 436.346 5.382 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O)C(C)C 40411407 GMXNULASJRVJLO-SFYMJXGPSA-N 444.700 6.271 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1c(Cl)cccc1Cl 40430324 LXMOZAGRDNRNQF-IQMFZBJNSA-N 442.342 5.528 30 1 IKEF C=C1CCCC[C@@H]1OC[C@H](Cc1c[nH]cn1)Nc1nccc(-c2ccc3ccccc3c2)n1 45348907 KDUYNYLRCOOGMN-AHWVRZQESA-N 439.563 5.559 30 1 IKEF Fc1ccccc1Oc1cncc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82068795 CTIISDMUFORHCC-UHFFFAOYSA-N 431.311 6.058 30 1 IKEF CCCCCCCCCCCCC[C@@H](O)CCCCC[C@@H](O)CCCCCCCCC 86046422 KBRWMWGJCNOWBX-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 103994021 PCEMQDWVBRABAJ-DVSFFSCISA-N 431.916 5.610 30 1 IKEF C=C([C@H](C)CCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255271400 UHHTVEKGXYQYHW-VUIMWDSYSA-N 426.729 8.025 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1C[C@H](O)[C@@H]2[C@@]34CC=C5C[C@@H](O)CC[C@]5(C)[C@@]3(CC[C@]12C)O4 257440558 HXIUWYSJPGHECU-WALKHSFESA-N 428.657 5.657 30 1 IKEF endogenous,in-man COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)n(Cc4ccccc4Cl)c1C)[C@@H](C2)C3=O 587420422 PDYZQTHHNAZHOQ-LVXARBLLSA-N 446.934 5.372 30 1 IKEF CCCCCCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587479712 JBXFIODOAHFPLQ-RUZDIDTESA-N 440.580 6.799 30 1 IKEF COc1cc2c(cc1OC)[C@@](CCc1ccccc1)(c1ccc(C#N)cc1)N(C)[C@H](C)C2 962617011 ARESRTAQUOMNPZ-PIIWDFAUSA-N 426.560 5.328 30 1 IKEF COc1ccc([C@@H]2c3c(ccc4ccccc34)OC(=N)[C@@]2(Br)C#N)cc1OC 1857597113 YAVAUXLDEPKVPK-IFMALSPDSA-N 437.293 5.016 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(OCCC)cc21 1857629140 YGJHDOJGSGEGDY-UHFFFAOYSA-N 442.644 6.130 30 1 IKEF Cc1c(C(=O)/C=C/c2ccc(Br)o2)cc2cccn2c1C(=O)c1ccccc1 1857774593 DYSNWVKJGLEEEG-PKNBQFBNSA-N 434.289 5.730 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)CC 2356558883 OWMULTHDCROMGL-UDTAOZMLSA-N 426.729 8.335 30 1 IKEF C[C@@H]1C(=O)O[C@H](C)C=CC=C[C@H](C)[C@@H]2C=C[C@@H]3CCC[C@H](C)[C@@H]3[C@@H]2C(O)=C(Cl)C1=O 2356873284 ZDZUJCWDEUTDAT-PMVIMZBYSA-N 432.988 5.748 30 1 IKEF O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382250 GBSUBPYURBRSMC-GFCCVEGCSA-N 428.328 5.983 30 3 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(C)C 5358703 HCVPIOTWCPCBAF-HGFABAOSSA-N 438.740 8.933 30 1 IKEF C=CCN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1 13519667 ICPGWJRDLWZVKA-WOJBJXKFSA-N 440.381 5.345 30 1 IKEF in-vitro C/C(=N\O[C@@H](Cc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 13557783 PFBGWKUBQYNPSM-QICHVEDASA-N 440.499 5.575 30 1 IKEF Cc1c([C@@H](C)c2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[nH]c1=O 28862828 FGYCCQZBWBFBCS-LBPRGKRZSA-N 430.360 5.701 30 1 IKEF CCCCCCC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 36311255 UFOLZNRDMNZNNA-MHZLTWQESA-N 436.599 7.733 30 1 IKEF CCCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 43226586 LSVDVSGWHKKGEU-UHFFFAOYSA-N 432.605 5.163 30 1 IKEF C=C(c1ccc(-c2ccccc2)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1 71319098 XTESOOJTQGZCQM-CWTKIQHKSA-N 446.678 9.981 30 1 IKEF C=CCN(C)c1nc(NCc2cccc3ccccc23)nc(Oc2ccc(OC)cc2)n1 82067182 HOGHKOONEZTHND-UHFFFAOYSA-N 427.508 5.060 30 1 IKEF CCCCCC/C=C\CCC[C@@H]1CC[C@@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@H](C)O)C1 85505893 QPZGZYYCTJEEJI-BTVDXJKPSA-N 428.657 7.040 30 1 IKEF biogenic,in-vitro CCCCCCCCOC(=S)S[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139301704 QEXCQSJKAYEWSP-LJQANCHMSA-N 445.481 7.326 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@H]12 238748109 PDSYOHXBSQLPJJ-CHJNBIAGSA-N 426.729 8.335 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCS[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 253634623 HMALDKCAOQAUGJ-GNHJKRBGSA-N 430.695 5.585 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(CO)cc3)nc2cc1Br 586895473 IPZVSWSVFLDXBY-UHFFFAOYSA-N 431.374 6.224 30 1 IKEF O=C(O)c1cccc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-c3cccs3)[nH]c12 587637471 JTESDHPRPQTPJM-UHFFFAOYSA-N 439.308 5.610 30 1 IKEF CC(C)(C)C(=O)CCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879561 USXDVVZFSHBIKU-UHFFFAOYSA-N 430.375 5.252 30 1 IKEF CN(C)C(=O)Sc1ccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963191509 OYWAKDZHMROIHU-DQEYMECFSA-N 427.573 5.673 30 1 IKEF CC(C)(C)C[C@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963204568 MFUZQUWAUOCUOC-IAPPQJPRSA-N 430.542 6.768 30 1 IKEF Cc1c2c(cc[n+]1CC(=O)c1ccc3ccccc3c1)c1ccccc1n2Cc1ccccc1 1772593569 RRANOOSONUOPSI-UHFFFAOYSA-N 441.554 6.475 30 1 IKEF C=C(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC 2356313418 YMZIWMHPJZTFCJ-FPVUFLEJSA-N 440.756 8.581 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12 2356339407 LBTUMRYFDFRELU-HFUDRRMWSA-N 439.552 6.020 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6CC[C@H](O)C[C@@H]6[C@@H]5[C@]4(C)N3)=CC(C)=C2C1 2356367286 ZXYMDZNZBSLZHQ-NPJAPKPSSA-N 449.723 6.959 30 1 IKEF C=C[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356412524 SGSTXIYMJKMVRG-LBVJMCPESA-N 442.728 6.997 30 1 IKEF CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)C=Cc4ccccc4)CC[C@]3(C)C2=C(O)C1=O 2356510492 BLUKSJXOPCHNNT-IADCTJSHSA-N 444.571 6.282 30 1 IKEF C=C1[C@H]2CC(=O)C3=C4[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O 2356807798 YDVRCUOKZXFAMX-RMACYGCSSA-N 442.684 6.095 30 1 IKEF C=C1C(=O)CC[C@@H]2[C@@H]3CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@]12C=O 13301074 OPYWCXLRJCSBGG-CXXWULSOSA-N 438.696 7.556 30 1 IKEF biogenic CCCCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O 42889634 KQWJTGXMOPSFJR-NVRHUXBUSA-N 447.748 6.460 30 1 IKEF CCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 43411812 CUXDBIAUDYSSLI-FABAWLPWSA-N 434.617 5.676 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2c3ccccc3CC[C@H]2C)cc1C 101793895 OVHKUTYYGARPDK-XQJGLGPESA-N 433.577 6.190 30 1 IKEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 103019305 SVILWCIGEZESEP-TYBLZSAPSA-N 444.700 6.485 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)o1 587625280 AFKJEEUVQWUNOD-UHFFFAOYSA-N 429.238 6.519 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587765709 DTMJUKURINNCED-LRTDBIEQSA-N 438.300 5.271 30 1 IKEF C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)C 587797357 WKAWLICMEYLJDZ-JLCFBVMHSA-N 448.376 5.736 30 1 IKEF CCCCCCCc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587814310 GVXLTQCZAMHBRX-MZNJEOGPSA-N 432.421 6.899 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C/c3cccnc3)cc(C(=O)O)c2c1 587908839 JFWPEEYMFZADFB-WEVVVXLNSA-N 440.886 5.560 30 1 IKEF COc1ccc(C[C@@H]2CCC[C@]3(C2)c2ccccc2CCN3[C@@H](C#N)c2ccccc2)cc1 963205322 OHIQTBKVRLAZEQ-YDZBWFOPSA-N 436.599 6.446 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1cccc(C#N)c1)c1ccc(C2OCCO2)s1 963230826 AYQULHQNVLKEJC-PPHZAIPVSA-N 444.600 5.614 30 1 IKEF CON=C(c1ccccc1)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772583216 VKBKLNDVDZZFMZ-RYRVMRHHSA-N 433.592 6.304 30 1 IKEF C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857548900 SPLRKZJEQXTCAM-VWLOTQADSA-N 447.897 5.362 30 1 IKEF N#Cc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 1857609805 HAOPXYFUPPKWEG-BHGWPJFGSA-N 427.316 5.792 30 1 IKEF COc1ccc(O)c(-c2csc(N/N=C(C)/C=C/c3ccc(OC)c(OC)c3)n2)c1 1857615686 ZQBDENVSRHJFSD-WGSZZJPSSA-N 425.510 5.043 30 1 IKEF CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1cccc(C#N)c1 2356294534 CHJGIWUAAUMAOT-WIOPSUGQSA-N 434.604 5.905 30 1 IKEF C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356570487 KDTMNQWFWNQPNO-IMMLJZBISA-N 428.657 5.272 30 1 IKEF C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@]5(CC[C@@H]6CCC[C@]67CCC[C@]57O)C[C@@H]3CC[C@@H](C1)[C@]24C 2356693075 WUXZIWJJTZSHQM-BJTMIUSXSA-N 446.719 8.153 30 1 IKEF O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O 13761578 JZFFHOCNJWSHKJ-KPKJPENVSA-N 443.430 5.253 30 1 IKEF N#C[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO 14001968 PIRLKANLMCDQSE-UFHPHHKVSA-N 449.510 5.059 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801291 OPEDKDZTBILGTO-HNVVALFESA-N 430.677 5.601 30 1 IKEF CCCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl 43070943 YUJLADBPOGGNAK-RUZDIDTESA-N 440.990 7.204 30 1 IKEF CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1 71329683 UOLXRHFHEPJBIA-VUTHCHCSSA-N 433.511 6.177 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)(C)F)C[C@@H](O)C[C@@H]1O 102194965 YCISVTDRTZUPLT-NABJBPAWSA-N 434.636 5.653 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 103995929 JCPXSZYXWJDYQT-ONBZZFRZSA-N 445.515 5.570 30 1 IKEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CN(C)C 206928820 YXTZYKFYRPGWOA-UHFFFAOYSA-N 439.563 5.811 30 1 IKEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C(F)(F)F)cc3[nH]1)[C@H]1CC=C[C@H]21 587272022 NFMPYUUSLGORSY-YRVVQQKDSA-N 439.397 5.497 30 1 IKEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)C(F)(F)F 587629769 GXQCWUALFFFYAM-UHFFFAOYSA-N 433.604 5.995 30 1 IKEF CCCCCCCCCc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)N[C@H]1CCCCC1=O 587647348 WRRPRPURUFACPT-IBGZPJMESA-N 427.545 5.611 30 1 IKEF CCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820685 QCQMAEAZYLCBPE-GHTZIAJQSA-N 426.458 7.865 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CNC2CCCCC2)c1 587894409 IMRVPHGMKWOIOD-UHFFFAOYSA-N 447.381 5.265 30 1 IKEF CC1=C(O)/C(=C/[C@@H](C)CC/C=C(/C)CCCC2=CC(=O)[C@@H](c3ccoc3)[C@@H]2O)OC1=O 1857763698 KRXHFODPFBZCIZ-FUKOMJECSA-N 426.509 5.039 30 1 IKEF CCOP(=O)(Cc1ccc(/N=C/c2cc3cc4c(cc3nc2O)OCO4)cc1)OCC 1857774070 ZQLLVFCGJXAGHS-FSJBWODESA-N 442.408 5.186 30 1 IKEF CC(C)[C@@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356574477 ATPZIPUWPLGOBN-PFJUUFKVSA-N 438.696 7.412 30 1 IKEF C=C[C@](C)(O)[C@@H](CC=C(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC 2356725321 FFIODWHMPHVNMQ-IAPPQJPRSA-N 432.689 8.005 30 1 IKEF N/C(=N\c1ccc2sc(NC3CCN(Cc4ccccc4)CC3)nc2c1)c1cccs1 28818915 WIXPEYLZXBBVCS-UHFFFAOYSA-N 447.633 5.471 30 1 IKEF C[C@@H](CN(C)C)Oc1ccc2nc(-c3cccc(OCc4ccccc4)c3)[nH]c2c1C#N 45315037 ZMAHRMASHRRGSY-SFHVURJKSA-N 426.520 5.009 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 95912371 DSAUDXYPTFRGAG-UHFFFAOYSA-N 448.688 8.303 30 1 IKEF biogenic,in-vitro CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 146221052 PJAPZIZSFGWFOQ-APQXPRORSA-N 446.675 8.083 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 257449392 IVRKNAACXHGMPI-GNMPUGFVSA-N 426.729 8.025 30 1 IKEF endogenous,in-man FC(F)(F)c1cc(CCc2nc3cc(C(F)(F)F)cnc3[nH]2)cc(C(F)(F)F)c1 587112758 YXCOUEHBYURTNZ-UHFFFAOYSA-N 427.270 5.800 30 1 IKEF CCn1c(Cl)c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2ccccc21 963208183 RXWWBCAWDWIGFI-AOYPEHQESA-N 425.963 6.527 30 1 IKEF Fc1ccc(-c2cs/c(=N/N=C/c3ccc(C(F)(F)F)cc3)n2-c2ccccc2)cc1 1857764750 RIKSGBPKUPXERW-DOOCYJRESA-N 441.453 6.299 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356488740 YVONXZZGYWHPNV-NXWNZPTMSA-N 426.641 5.913 30 1 IKEF CC(=O)C=CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@@]2(C)C1 2356569744 QQLXJFLLGKNMKR-RXPQPOGESA-N 426.685 7.556 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356586608 HSTLAAROIVLTQM-QGALDRAPSA-N 426.685 7.076 30 1 IKEF C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@H]1CC2(C)C 2356621546 GSIPEHFNXVOOIA-XMSQZWTLSA-N 426.685 7.198 30 1 IKEF C=C(CCC(=O)C(C)C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356669562 HBVWCDMEVXNDEQ-IRXLMPRDSA-N 438.696 7.556 30 1 IKEF CCCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@H](O)CCCCCCC 2356714995 BUQWHYVAPSQDMM-DNQXCXABSA-N 442.681 7.186 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@H](C)[C@H](O)CC=C(C)C)c1 2356824111 GSHSDUNDUIODHM-WXVAWEFUSA-N 442.640 6.627 30 1 IKEF C/C(CC(=O)O)=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557737 CYMQVPPOYFTADQ-SVQVGOSPSA-N 446.547 6.302 30 1 IKEF Cn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)cn1 14977392 OPCNGSLVLNSINJ-UHFFFAOYSA-N 441.297 5.642 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)C[C@@H](C)C(=O)O 85972572 SZBIWBPFMWQSAU-OZNIXHKMSA-N 438.781 10.191 30 1 IKEF C=C(C)[C@@H]1Cc2c(oc3cc(OC)c(/C=C/C(C)C)c(O)c3c2=O)-c2ccc(O)cc2O1 87529342 KULOJVAPXYSRNQ-FNQPIQQGSA-N 434.488 5.429 30 1 IKEF in-vitro O=C1CCCCCCCCCC[C@@]2(CCCN1)N=N/C(=N/c1ccccc1Cl)S2 103202275 HCULNFYVZMMYHY-CKVBZJJFSA-N 435.037 7.034 30 1 IKEF C[C@]12C=CC(=O)C=C1C[C@@H](Sc1cccc3ccccc13)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 215529313 LRDFNLISUBYJIQ-NJNQSYOYSA-N 442.624 6.787 30 1 IKEF Cc1ccc(-n2cnnc2SCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1Cl 586968211 PIEHUDUVYXZICH-UHFFFAOYSA-N 448.861 5.288 30 1 IKEF N#Cc1cc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c2cc1C#N 587065123 ZKVVVZZUBPEEIJ-UHFFFAOYSA-N 437.890 5.660 30 1 IKEF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1 587148096 ZQCAGGPWONWHFX-UHFFFAOYSA-N 446.301 5.946 30 1 IKEF C=CCc1cccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587170727 HCJXOSPQCBTDEA-UHFFFAOYSA-N 441.915 5.552 30 1 IKEF CCOc1ccc(C=Nc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587427383 DRAWVBXKACKRPE-YIXXDRMTSA-N 427.500 5.507 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587735692 XFUDVJSHXAXIBS-MCMMXHMISA-N 429.333 5.046 30 1 IKEF CCCCCCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587792447 LEYGRQGTKBKXIR-MWTRTKDXSA-N 434.393 6.561 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#CC(=O)c2ccccc2)(c2ccccc2)N1 587815717 PASXWDODMKEIQP-NSYGIPOTSA-N 448.335 5.252 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#CC(=O)c2ccccc2)(c2ccccc2)N1 587815718 PASXWDODMKEIQP-SSOJOUAXSA-N 448.335 5.252 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(I)c(Cl)c1 587917107 BHYMFNZMXCNNQP-UHFFFAOYSA-N 437.491 5.660 30 1 IKEF Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C[C@H](C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1 1911571652 LNCCPNVKXMXVRD-HLMNVZIVSA-N 440.522 5.222 30 1 IKEF C=C1CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@H]1CCC(C)=O 2356443799 ZALLMFCMPZGPFY-RRPNLBNLSA-N 448.732 8.741 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)C=Cc2ccc(O)cc2O)c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c1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)=O)c1 2356778363 SURFTFCIJBOUDV-QFIPXVFZSA-N 444.612 6.061 30 1 IKEF CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)nc1 2356843133 NCFMMOWGDPQRJI-IRLDBZIGSA-N 427.589 5.926 30 1 IKEF COc1ccc(C#C[C@@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 13671403 QDFXPNDCNHDCFD-PESFJFFLSA-N 436.636 5.427 30 1 IKEF N#Cc1ccc(NC(=O)c2ccc(NCc3ccc(F)cc3)c(N)c2)cc1C(F)(F)F 29129917 HNZYRQWJRBZIFS-UHFFFAOYSA-N 428.389 5.163 30 1 IKEF CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)C[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O 35271548 XQFHNOITSVLCHN-TWCWKPIJSA-N 426.641 5.891 30 1 IKEF O=C(/C(=C\OCc1ccccc1)S(=O)(=O)c1ccccc1Cl)c1ccc(Cl)cc1 64532102 QAVZTHDOODNKQO-RCCKNPSSSA-N 447.339 5.708 30 1 IKEF O=C(Nc1cccc(Cl)c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573734 RSTGWQHKFPMNQC-MRVPVSSYSA-N 439.608 5.314 30 1 IKEF biogenic C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]3(C)C[C@H](O)[C@@]2(C)C[C@H]2O[C@@]12C 70455612 MGMHZMXSQXUWHL-RJFBUEJJSA-N 444.700 5.817 30 1 IKEF biogenic,in-vitro C=CC[C@@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]12 118919981 GSFDFZOSYZNZOA-BKJYRVQWSA-N 428.745 8.271 30 1 IKEF CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1CC=CC(=O)O1 138079972 ZRSGGHWJPOEZQF-JBXUNAHCSA-N 440.665 5.592 30 1 IKEF CCCCCCCC(=O)OC/C=C/c1ccc(OC(=O)CCCCCCC)c(OC)c1 222327859 LLOQDULSLLRSRV-CCEZHUSRSA-N 432.601 6.878 30 1 IKEF CC[C@H](C)n1c(-c2ccc3ccccc3c2)c([C@@H](C(=O)NO)c2ccccc2)c2ccccc21 299862030 MKONSQNGKVPSSK-DCFHFQCYSA-N 448.566 7.070 30 1 IKEF O=C(/C=C1\c2c(c3ccccc3oc2=O)O[C@]1(c1ccccc1)N1CCCC1)c1ccccc1 473137218 WTTKMNMOKDDJBV-LKACGEPRSA-N 449.506 5.401 30 1 IKEF Cc1ccccc1[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570964 JYTGVKZKJQEMQE-LSYYVWMOSA-N 433.463 5.478 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc(C(F)(F)F)cc2)N1 587716684 VXZPNQHTEYCTON-LOTHZSBOSA-N 430.239 5.165 30 1 IKEF CCCCCCCOc1ccc([C@@]2(C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962638703 XHHWTGUSNOIBJV-DCFHFQCYSA-N 425.613 6.193 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC=C(C)[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)O1 2356339771 WWFTURKYNBLKQQ-JCZLVSSCSA-N 426.729 8.886 30 1 IKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2C[C@@H](OC(=O)CC=C(C)O)[C@H]1C3 2356573490 PBWMJHXAKJRFOW-AGWALDLTSA-N 430.585 5.502 30 1 IKEF C/C(=N\c1ccc(/N=C(\C)C2=C(O)CC(C)(C)CC2=O)cc1)C1=C(O)CC(C)(C)CC1=O 4181343 PMJWOUVSQRSFFI-DPCVLPDWSA-N 436.552 6.274 30 1 IKEF N#Cc1cc(Cl)cc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12 29230047 WIRZMZCPROAFBK-CSKARUKUSA-N 434.882 6.704 30 1 IKEF COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=N\c2ccc(C)cc2)c2ccc(C)cc2)n1 29317634 WEHLZSZPUILSBP-FVDSYPCUSA-N 443.934 6.234 30 1 IKEF C=CCN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3[C@@H](C)C[C@H]12 36189467 UKZQKDJVXGRIRE-URPYQMOWSA-N 441.744 7.731 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](F)[C@@H]1O 38791896 VWLXHDOLZJGZHD-FQKVRLMOSA-N 434.636 5.653 30 1 IKEF O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)N2CCC1CC2 40602711 UJNWBQHPUODIKZ-JJFYIABZSA-N 439.328 5.227 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)P(=O)(OC)OC 42920062 NWAHBXXFKYONJN-JOCHJYFZSA-N 435.586 6.168 30 1 IKEF Cc1ccc2c(c1)N[C@H](c1ccccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2 43018103 DVUIMDDXNVIBOQ-HSZRJFAPSA-N 426.482 6.770 30 1 IKEF Fc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)C[C@@H](C(F)(F)F)O2 43365969 UDCBSRNVHZHPOZ-HNNXBMFYSA-N 427.291 5.392 30 1 IKEF CCCCCCCCCCCCCCCCCCSC(=O)Nc1c(C)cccc1C 44322976 OAKZVPAFGLTQJB-UHFFFAOYSA-N 433.746 9.830 30 1 IKEF CO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2c(Cl)c(Cl)c(C(C)C)c(Cl)c21 64549827 FNEPSXSQXYOYSO-ZYGCRCMOSA-N 446.802 6.673 30 1 IKEF CCCCCCCCCCC[C@H](C)CCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 86051444 YGVRDOUSXFKIHZ-TVNSMHFRSA-N 432.645 7.772 30 1 IKEF O=C(O)CCC/C=C/C[C@@H]1[C@@H](COCc2ccccc2)[C@@H]2C[C@]1(C#Cc1ccccc1)CO2 100757676 HNDGLXBLNRTVHT-MRJSACHYSA-N 444.571 5.477 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 103992930 BBECIRXFQXLKKM-XXBRTLJISA-N 446.385 6.237 30 1 IKEF CC(C)=CC(=O)[C@@H](O)/C(C)=C\CC/C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 238787922 GMQYRVFAOONCKK-XDLICYMMSA-N 426.597 6.134 30 1 IKEF CCN(CC)CCON=Cc1cc(C)c2[nH]c3ccc(OCc4ccccc4)cc3c2c1C 299808169 AXGVKBVNTWIYML-UHFFFAOYSA-N 443.591 6.209 30 1 IKEF CCCC[C@@H](CC)CNCCCO/N=C(\c1ccc(OC)cc1)c1cccc2ccccc12 299819807 DLKIVPDCDIXFEY-LXRMWYGSSA-N 446.635 6.814 30 1 IKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(O)cc2)cc1 299871377 YHQHQSXQRMHILI-DEOSSOPVSA-N 431.532 5.226 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(CNCc2ccc(Br)cc2)cc1 587906109 RBULJFSAIUKMLF-UHFFFAOYSA-N 440.768 5.801 30 1 IKEF CCCCCCCCCCCCCCCCCCN=c1nc(N)c2nc[nH]c2c(N)n1 653848628 ANMWCFJOWIBHMQ-UHFFFAOYSA-N 429.657 5.680 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356706950 XHOGEOQSRLNKKB-QBWCYSCNSA-N 442.728 6.997 30 1 IKEF CC[S@@+](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 13447465 LNCUCTZJMPDXGE-OKILLYHWSA-N 433.766 6.999 30 1 IKEF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)C(F)(F)F)cc1 36184814 ZMJQSDPZKNHQTQ-UHFFFAOYSA-N 443.265 5.399 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1OC 36349463 PADORSBNKGPFCT-VAWYXSNFSA-N 445.644 7.458 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791814 SVILWCIGEZESEP-KBNXZVMKSA-N 444.700 6.485 30 1 IKEF CCCCCCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 43504272 HTPBTWVCYMRZHF-UHFFFAOYSA-N 432.402 7.090 30 1 IKEF CNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C 95553955 MFHNFITUWQJMEV-UHFFFAOYSA-N 439.519 5.109 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 104072387 FNDWSHOGIFECAF-LOKSUBMMSA-N 433.932 5.596 30 1 IKEF COC(=O)c1cc2nc(CSc3ccccc3C#N)[nH]c2c(F)c1Nc1ccccc1 586965423 WARHPCBGXCPKDA-UHFFFAOYSA-N 432.480 5.396 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Br)c(C#N)c2)N1 587678603 OVAFSGYSCAUQFF-YPMLDQLKSA-N 438.138 5.020 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCC/C(=C/c3ccccc3)C2=O)N1 587823755 RJFZQJSENMTZLC-HNJTTWHQSA-N 428.345 5.616 30 1 IKEF CCSC1=C(C)C(=O)c2ccccc2[C@@]12c1cc(OC)ccc1CCN2CCCOC 961325804 PXNPFGCNOPOZLI-AREMUKBSSA-N 437.605 5.057 30 1 IKEF COc1cccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1Br 963192512 JORMZWYUSBUCME-XUZZJYLKSA-N 433.349 5.670 30 1 IKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(OC)cc1 1857752237 MIGPOPMPYBTNRU-XMMPIXPASA-N 434.646 6.002 30 1 IKEF C=C(C)C(=C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356485598 MKWMTIOECBKZQA-RYPHYXACSA-N 438.740 8.335 30 1 IKEF C=C1[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@]21C 2356557668 VWMQQJKOXZEWFR-WTTLNRLJSA-N 426.685 6.670 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356571913 JEJAPXKHRYXXIV-PZJFEVCMSA-N 428.701 6.916 30 1 IKEF CCCCCCC=CCCCCCCCCCCCCCCCCOC[C@H](O)CO 2356624917 TYBQZWARVHSCSI-HHHXNRCGSA-N 426.726 7.734 30 1 IKEF C=C1CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356752404 MKMUDYNDORLZBX-GCMSLQBCSA-N 426.597 5.500 30 1 IKEF CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1cccc(Cl)c1 95601633 RAWOIXRMCKNFOI-IBGZPJMESA-N 449.801 5.397 30 3 IKEF O=C1C(=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)C(=O)c2ccccc21 5854873 MSBRUJXJPKVTGT-UHFFFAOYSA-N 430.528 6.516 30 1 IKEF COc1cc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc(OC)c1OC 13644535 DXFRIRRAJHMROU-OUKQBFOZSA-N 432.476 5.253 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cc(F)ccc1F)C=CC2=O 28567399 SJESGSWIJGWMMS-BEZTWCDFSA-N 444.474 5.014 30 1 IKEF CCCCCCCC[C@@H](O)c1ccc2ccc(CSc3cccc(C(=O)O)c3)nc2c1 36189784 DWKSWMKBKAYEEJ-RUZDIDTESA-N 437.605 7.009 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2cc([N+](=O)[O-])ccc21 38152172 ILIUIGUXZUOQFE-UHFFFAOYSA-N 426.517 5.019 30 1 IKEF C[C@H](NS(=O)(=O)Cc1ccccc1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 40404635 JVWCWIHXINYHOA-UUOWRZLLSA-N 438.980 5.046 30 1 IKEF CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SCc2ccccc2)[C@@H]1CC 40891990 DZDPSBNRZIAIMX-SFHVURJKSA-N 439.552 5.463 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)CCCO)OCC 42784591 SZVLVFYBJKUTRM-SANMLTNESA-N 446.806 7.065 30 1 IKEF CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)C(C(=O)CC(C)C)=C1O 53174589 HWYZDQMASKCQDN-FQEVSTJZSA-N 430.585 5.509 30 1 IKEF biogenic CCN(CC)CCCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n12 72109692 MDRJIRNSWJYPGQ-UHFFFAOYSA-N 431.971 5.823 30 1 IKEF COc1ccccc1[C@H]1C/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C1 100879811 PBIKZZFNSDZGSB-VRPJTXRLSA-N 437.971 5.073 30 1 IKEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@]4(C(=O)c5ccccc5)C[C@]5(C)CC[C@](C[C@@H]2C1(C)C)(C4=O)[C@@]53OC 195487844 XGZLYAPXEPJJMW-GPIVMXKMSA-N 446.587 5.211 30 1 IKEF CCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(O)c1 205669064 HEWHLFWASLHENG-XDOYNYLZSA-N 446.672 8.306 30 1 IKEF C=C(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255249867 NYMKWDLAKRAMQT-SRFRYMCVSA-N 442.728 7.140 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc2ccccc2[n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c1cc(O)c2c(c1C=O)O[C@](C)(CCC=C(C)CC[C@@H]1OC1(C)C)C=C2 2356859588 SVZJIYRBNZOQOH-WIOPSUGQSA-N 428.525 5.116 30 1 IKEF C=C(C)[C@@H]1C[C@@]23C(=O)[C@@]4(C(=O)c5ccccc5)C[C@@]5(C)CC[C@@](C[C@@H]2C1(C)C)(C4=O)[C@]53OC 254048199 XGZLYAPXEPJJMW-VYPOMQCGSA-N 446.587 5.211 30 3 IKEF C=C1/C(=C\C=C\[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C2)C[C@@H](C)C[C@@H]1C 70719080 MQKBOWATMHGHDX-PXFTXYPRSA-N 426.729 8.501 30 1 IKEF COc1ccccc1[C@@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176632 UOBNYABJPAVLNE-XMMPIXPASA-N 447.556 5.939 30 1 IKEF O=c1c2ccccc2nc(NN=C(c2ccccc2)c2ccccc2)n1Cc1ccccc1 103275873 PHRRSPAMFIUVRO-UHFFFAOYSA-N 430.511 5.309 30 1 IKEF Fc1c(Cl)cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1F 587092716 XFNRXFBADPWWOQ-UHFFFAOYSA-N 431.670 5.516 30 1 IKEF CC(C)(C)c1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587335631 KVILGMMWLWVMKC-RPLLCQBOSA-N 429.491 5.997 30 1 IKEF Cc1[nH]c2ccccc2c1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345281 IOHUKLYEPAFOLL-AOYPEHQESA-N 426.447 5.489 30 1 IKEF C=C(Cl)COc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1 587358745 UAEMBVKXHXOXIU-UHFFFAOYSA-N 441.914 7.455 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)c(C#N)c2)N1 587681068 WCULHMHCUPIGJV-MLCYQJTMSA-N 438.138 5.020 30 1 IKEF CCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817984 FVWGNFBLDLUNPN-FDDCHVKYSA-N 426.458 7.865 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)NC(=O)OCc2ccccc2)cc1 587906111 RCJAMUIGCXGLIP-UHFFFAOYSA-N 433.935 5.910 30 1 IKEF CCCCCCC=CCCC[C@H](CNC)[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 2356296937 OOROVXULOZWVFP-ZONZVBGPSA-N 444.704 6.208 30 1 IKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356493948 LVXJNUXICMTKGS-ZYDWGSRHSA-N 426.685 6.932 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356520415 MITHMFYJJFILDI-HNGZBDAGSA-N 440.712 8.126 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1c(Cl)cccc1Cl 40430321 LXMOZAGRDNRNQF-NPMXOYFQSA-N 442.342 5.528 30 1 IKEF C[P@](=O)(Oc1ccccc1)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1 49067940 FFMQKRQWPKFBHX-LGVAYDPASA-N 441.514 6.063 30 1 IKEF CCCCCCCC[C@H](O)CCCCCCCCCCCCCC[C@H](O)CCCCC 111961039 CTMPSTSOUDNRQN-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF Fc1ccc([C@H]2N[C@H](c3ccc(F)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1 253992126 RGBVBCQNQZFFQV-VEYUFSJPSA-N 432.514 6.340 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255287807 ZUBZPUNHXGLZSQ-MUZFUWECSA-N 440.712 7.205 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341342 XAASDJYVSRCUSZ-LMSSTIIKSA-N 449.481 6.014 30 1 IKEF O=C(c1cccs1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625892 LTEQDOZHTYVYKE-UHFFFAOYSA-N 431.279 6.517 30 1 IKEF O=C(c1ccccc1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587645288 ODPHDLXRVSQXTF-UHFFFAOYSA-N 434.267 5.597 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2c(Cl)cccc2Cl)N1 587693678 NRVOCSIYXPHCPB-FKWBGFQESA-N 442.159 5.952 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2c(Cl)cccc2Cl)N1 587698096 YFMWASAWOTVHLP-FTNGCUSPSA-N 442.159 5.952 30 1 IKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587716392 ZXPKWSYYSKIKOP-RNODOKPDSA-N 442.294 6.351 30 1 IKEF COc1ccc(Cl)cc1C#Cc1nccc2[nH]c(-c3c(Cl)cccc3Cl)nc12 587913064 GIWBXLPFZOFHKV-UHFFFAOYSA-N 428.706 5.994 30 1 IKEF CSc1ccccc1-n1cccc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963192089 IPXMMJOVEUUUHL-IXCJQBJRSA-N 435.596 6.412 30 1 IKEF CCCCCCCCc1ccc(O)c([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237293 XKMJXLBHFLABHD-AHWVRZQESA-N 432.564 5.532 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCCCCCC(=O)OCC)c1cccc(C#N)c1 963238126 HSLWEUGIBSLXKV-IADCTJSHSA-N 446.635 6.362 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12 2356333477 RHFMSWIBMNZMLY-GRFJDIJOSA-N 436.680 7.188 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC=Cc1cc(O)cc(O)c1 2356440702 MCDSNVQSEUOTPK-UHFFFAOYSA-N 430.717 9.933 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356571912 JEJAPXKHRYXXIV-MILSWXIYSA-N 428.701 6.916 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356790810 FZSFVOZNJLROAJ-QGXGIMFHSA-N 446.672 5.067 30 1 IKEF Cc1[nH]c(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)ONC(=O)c1ccccc1 1656945 FKDRXMXTHPBZKI-UHFFFAOYSA-N 430.891 5.812 30 1 IKEF CC(C)=CCC[C@H](C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C 13605191 CRZHANPLXOIADK-VTKXZSKUSA-N 446.785 9.602 30 1 IKEF in-vitro C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 29338849 PSWKLSOBPNHZSY-BWQSKANJSA-N 430.673 5.951 30 1 IKEF C[C@@](O)(c1cccc(C#N)c1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C 45253790 IKXOBEWAISCCOS-DOEKTCAHSA-N 427.523 5.672 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85552453 ASTZXVSQSSBFOS-FRHQNKJESA-O 426.662 6.464 30 1 IKEF endogenous,in-man CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 85999402 XEXGHDCZBILZDD-RXYILKCJSA-N 432.689 7.371 30 1 IKEF endogenous,in-man CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 217245416 FFKIQLXJMQUBQZ-DCEDCDTOSA-N 426.685 6.980 30 1 IKEF C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]12C 238741414 KHWWMKHRNJOWOY-GAVCEBKVSA-N 426.729 8.645 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(CO)CC[C@]32C)[C@@]1(C)CCCO 238741861 STQFAKNHAGLCAI-RDFVOTFTSA-N 442.728 7.165 30 1 IKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@]12Cc3c(O)ccc(O)c3C[C@H]1O2 253693589 XHSQLTJRPQKNHN-WYDOYPSQSA-N 440.580 5.066 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447345 QLODCENBKRVKHZ-FAHANXHHSA-N 426.641 7.683 30 1 IKEF Cc1cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CCc1ccccc1 587513954 VUZRWGVHYUHXCD-GDLZYMKVSA-N 438.571 6.001 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3ccccc3cc2[nH]1 587964530 BKMDZURJRSULIB-KDZFWDSWSA-N 442.647 7.653 30 1 IKEF O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1 1911577092 BGYLBQZMUMVIGQ-MZJWZYIUSA-N 448.507 7.062 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356385215 JOLKQVLDUDGYNR-UDYNKEJLSA-N 428.701 7.204 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@]12C 2356386558 MXYLDIMUQWJSEO-ACZHLYOFSA-N 442.728 7.594 30 1 IKEF CC(C)[C@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@]12C 2356388412 DIFOUKUUJYKBGM-CVEZBUANSA-N 440.668 5.657 30 1 IKEF Fc1cc(Sc2ccc3c(c2)CC/C3=N\OCc2ccncc2)cc(C2CCOCC2)c1 28760206 NYYSBEQIPWZUMY-PBBVDAKRSA-N 448.563 6.133 30 1 IKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82154762 XZRQQWJNPZUGPK-MOPGFXCFSA-N 431.584 5.411 30 1 IKEF C=C1C(=O)C[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](C)C(C)(C)O 102195038 VJDIEVNLNBFADS-RMGPMDOMSA-N 428.657 6.159 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 104065259 YTFIIHOOGPCANQ-NGUIIENTSA-N 441.549 5.431 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC(=O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 238735585 BSUXWWBLECNZOQ-XRJDRFFFSA-N 426.685 7.124 30 1 IKEF FC(F)(F)Oc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1Cl 587120727 ULXBWRAXAJVITO-UHFFFAOYSA-N 438.637 5.543 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575002 ZVQBWMVSOFNYOY-LBNVMWSVSA-N 433.463 5.478 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c(Cl)cccc2Cl)N1 587697596 XADFMHQAPMFAKD-YPMLDQLKSA-N 428.132 5.586 30 1 IKEF C=CCc1cccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c12 587784977 WYOUOHBXODMBCZ-UHFFFAOYSA-N 430.551 7.128 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(F)(F)F)CC2)cc1 587893076 SOJDOVSSPVGESN-UHFFFAOYSA-N 426.265 5.298 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(CNc2cccc(C)n2)c(C(F)(F)F)c1 587914031 TWYXHASFKSVEQG-UHFFFAOYSA-N 430.857 6.083 30 1 IKEF Cc1ccc(Nc2nc(Nc3cccc(C)c3)cc(Oc3c(C)cc(C#N)cc3C)n2)cc1 653733747 HRUSTHYNJXIIJT-UHFFFAOYSA-N 435.531 6.861 30 1 IKEF COc1cc(Cl)c([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OC 963185292 FCLHYTJIZXVREK-JYFHCDHNSA-N 432.951 5.744 30 1 IKEF Cc1c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n(Cc2ccco2)c1C 963197391 SSIAWXPNJIISAG-PXJZQJOASA-N 435.571 6.267 30 1 IKEF N#Cc1c(-c2cccc(F)c2)[nH]c2nnc(-c3cccc(Cl)c3)c-2c1C1CC(F)(F)C1 1772611399 UZPRZZZNQXEIOA-UHFFFAOYSA-N 438.840 6.420 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)(C)[C@@]2(C=CC(C)=O)O[C@]2(C)C1 2356398654 YKFINIJXJPTKCG-XSBVVTFOSA-N 434.661 7.092 30 1 IKEF C#C[C@H](O)C=CCCCCCCCCCC=CCCCCCCCCCC=C[C@@H](O)C#C 2356529180 XFALGIQXDHGEPT-KYJUHHDHSA-N 440.712 7.665 30 1 IKEF C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@]5(CC[C@@H]6CCC[C@]67CCC[C@]57O)C[C@@H]3CC[C@@H](C1)[C@@]24C 2356693078 WUXZIWJJTZSHQM-YUPJXEICSA-N 446.719 8.153 30 1 IKEF N#CCCCCCCCCCCCCCCC=CCC=CCCCCc1ccc(C=O)[nH]1 2356793902 HPRBJIZQYDUYCQ-UHFFFAOYSA-N 438.700 9.027 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@]21C 2356799400 UKJTUZRXCHSFRZ-VUEIABNJSA-N 428.657 5.657 30 1 IKEF C=CC[C@@H]1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493657 VKYPRKNSJRILPH-INIZCTEOSA-N 446.772 7.092 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1/C=C/c1ccc2c(OC)ccc(OC)c2c1 28869886 JHRSADYIQPWSIK-DYMHJMOPSA-N 448.603 6.822 30 1 IKEF CC[C@H](/N=C(/Nc1ccc(-c2ccccc2)cc1)Nc1ccc(C#N)cc1O)c1ccccc1 45193346 QBPDZXGCPWJHFW-SANMLTNESA-N 446.554 6.962 30 1 IKEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(Cl)c2)c1 68197400 IBUQVQMKCYQHFD-UHFFFAOYSA-N 443.912 5.042 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@@H](O)CC[C@@H](O)CCCC 86050711 ROYWTCJKLBSNNH-WUFINQPMSA-N 426.770 9.110 30 1 IKEF biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](CC(C)C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 95575282 RTOJCKNSHFUOTQ-AFMDSPMNSA-N 429.560 5.767 30 1 IKEF C=CCN1[C@H]2CC[C@H]1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 101100931 HPSSRTPUHUQSTC-NEWJYFPISA-N 441.518 5.041 30 1 IKEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc(C(F)(F)F)cc2)c1 169718033 NCTSKMXFVLVIHU-NQIIRXRSSA-N 441.478 5.746 30 1 IKEF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)CC[C@]2(C)CC1=O 257416519 FLGCQFQUEPUAMZ-NSRNLCQNSA-N 440.712 7.348 30 1 IKEF endogenous,in-man N#Cc1cc2nc(COc3ccc(Cl)cc3Br)[nH]c2cc1C(F)(F)F 586977322 LLTWQUJBUFDVND-UHFFFAOYSA-N 430.611 5.448 30 1 IKEF COc1ccc(-c2nnc(-c3ccc4nc(C#Cc5ccc(Cl)cc5C)[nH]c4c3)o2)cc1 587066708 GKYABJFKEDZITH-UHFFFAOYSA-N 440.890 5.650 30 1 IKEF Fc1c(Br)cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1F 587093537 OHZSHDGRYWPEOO-UHFFFAOYSA-N 445.107 6.308 30 1 IKEF COc1ccc(C(=O)c2ccccc2-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1F 587143957 GGTFVGVHEXAREA-UHFFFAOYSA-N 439.368 5.499 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc(Br)cc2n1 587889309 JDVFZANNXNDWQB-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF O=C(C[C@@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@H]2CCCN21)C(F)(F)C(F)(F)F 963109485 UWWMLJDBJCMYJJ-OXQOHEQNSA-N 445.378 5.386 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C=O)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C 2356613309 GSUOKXAQAKHHDE-VJDACZHISA-N 440.712 7.636 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356640389 ZSDKIQPSLDRFPQ-UUYXHORISA-N 444.700 5.742 30 1 IKEF CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]5(C)[C@@H]4C[C@H]4O[C@@]43[C@H]12 2356643622 YUESRJRMDKSYOC-NKBFSPMKSA-N 442.728 7.236 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)([C@@H](OC(=O)C=Cc5ccccc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c1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1 40934174 HZYBYFSJVXEDOK-GNVQSUKOSA-N 448.563 6.347 30 1 IKEF N#Cc1c(-c2ccc(Cl)cc2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 96933860 QUNVLHMZHYKCJL-MUFRIFMGSA-N 433.902 6.568 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 104072391 FNDWSHOGIFECAF-PAYQVUOSSA-N 433.932 5.596 30 1 IKEF C/C1=C\[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 198804627 NQXSTPNIDYJOBI-YUPKHPILSA-N 448.603 5.526 30 1 IKEF in-vitro Fc1cc2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2cc1C(F)(F)F 587116925 MNBCIXLBFFTAIS-UHFFFAOYSA-N 440.750 5.710 30 1 IKEF C=C(C)COCCNc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587755450 OKPSRMOVMIQOBT-WAIKUNEKSA-N 447.392 5.391 30 1 IKEF Cc1ccnc2c1CCN[C@@]2(CCc1ccc(Br)cc1)c1ccc(C#N)cc1 963065453 DTFQBVZGCFMVLU-DEOSSOPVSA-N 432.365 5.046 30 1 IKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356306641 IBFQWGIEQHTWFU-OYORSITJSA-N 428.657 5.417 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356482609 PFRGGOIBYLYVKM-ZWGOHYTOSA-N 440.712 7.204 30 1 IKEF CCCCCCCCCC[C@H](C)CCC[C@@]1(C)C=CC(=C2C(=O)O[C@@H](CC(=O)O)C2=O)O1 2356570384 GTHQWTZYJQZCCN-ZVOVDXHFSA-N 448.600 5.892 30 1 IKEF C[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@]3(C)C[C@H](O)[C@]2(C)C[C@@H]2O[C@@]21C 2356768148 MGMHZMXSQXUWHL-FVFLHENVSA-N 444.700 5.817 30 1 IKEF Cc1ccc(C)c(Cn2c(O)c(/N=N\C(S)=N\c3ccccc3F)c3ccccc32)c1 13520696 JDWVQLOPTIJBCY-DQSJHHFOSA-N 432.524 6.852 30 1 IKEF CCCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27090506 YCEUWSDIYJGGDO-AZZXOVNPSA-N 447.793 6.808 30 1 IKEF N#CC(CCCN1CCC[C@](O)(c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1 27524832 IJMJLEIMOMJILP-MUUNZHRXSA-N 428.551 5.399 30 1 IKEF Cc1ccccc1-c1cc([C@H](OCc2ccccc2[N+](=O)[O-])c2cncn2C)ccc1C#N 28341204 WNAHDNSGJRGKHV-SANMLTNESA-N 438.487 5.482 30 1 IKEF Cc1cc(SC2=C(O)O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1N 29253273 ORDVXSHNZUBPPR-VWLOTQADSA-N 441.593 5.780 30 1 IKEF C[C@@H](/C=C/[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 36403107 NHJZKKCNKMFNLM-VRWWYAQOSA-N 438.696 7.530 30 1 IKEF CCCCCCCCCC1=C(C)C(=O)[C@](C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O 43523777 HAQLFERYNZBGLA-GMQQYTKMSA-N 439.596 5.056 30 1 IKEF CCCCCCCC(=O)/C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 66098411 JUVHYQJGZRICGH-NTCAYCPXSA-N 431.617 5.973 30 1 IKEF N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@@H]4CC[C@@H]5CCCC[C@@H]5C4)cc3)nc2c1 66112527 RNDUTQGBXOLVIB-CZTZKLFOSA-N 429.520 5.680 30 1 IKEF Cc1cc(/C=C/C(=O)O)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1 66262706 CRRYKRFEVNPEDC-BJMVGYQFSA-N 430.420 5.112 30 1 IKEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1 96176706 WXYPMNQYDNFRJA-QHCPKHFHSA-N 431.488 5.218 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H](c2cccnc2)/C1=C(/O)OC(C)C 104076496 USGBEZTVTKMAFO-PBKCSDOWSA-N 436.939 5.889 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937180 IXHACUTUTOCSJE-GTVJXHRMSA-N 440.756 8.415 30 1 IKEF endogenous,in-man Fc1cccc([C@@H]2N[C@@H](c3cccc(F)c3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)c1 253781110 RARMFLMCRQIWII-XPGKHFPBSA-N 432.514 6.340 30 1 IKEF N#Cc1c(-c2ccc3c(ccn3[C@H]3CC[C@H](O)CC3)c2)ccn2c(CC(F)(F)F)cnc12 254134925 UGZFYEMQFOUSJI-UAPYVXQJSA-N 438.453 5.408 30 1 IKEF C[C@@H]1[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]13 255261803 QXEPWZFSGASTBP-HPOZVMFOSA-N 428.701 6.990 30 1 IKEF CCCCCCCc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587354579 NUIDJOBHXHZKHD-XRKRLSELSA-N 446.562 7.319 30 1 IKEF C=CCc1ccccc1OCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587441105 CWEBNVNGYHHXDN-DFHRPNOPSA-N 442.511 5.500 30 1 IKEF C=C[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587678288 JAXHTLRRNAUWNN-VOJFVSQTSA-N 425.139 5.315 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2Br)N1 587680695 VEKWEWHZZDGNNS-BBATYDOGSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C#N)c2cccc(C(F)(F)F)c2)N1 587718458 YZOLRXBOUWQFSY-XODWSEBVSA-N 427.239 5.490 30 1 IKEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1Oc1ccccc1 587878132 OMMXMXVDFQXANB-UHFFFAOYSA-N 435.310 5.368 30 1 IKEF O=C1CCC[C@]2(/C1=C/Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1C[C@H]1CCCN12 963103698 NYKHSSXIJYWEGX-RMOBQLPBSA-N 445.365 6.097 30 1 IKEF Cc1ccc(Sc2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)cc1 963203867 KZINVJJOZGENOH-IHLOFXLRSA-N 446.619 7.359 30 1 IKEF CCC[C@@H](C)CC[C@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@]12C 2356340156 IPVJPIGLDCVUIQ-DBZPAPBCSA-N 442.728 7.738 30 1 IKEF C[C@@H]1[C@H]2[C@](O)(CC[C@H]1C)CC[C@]1(C)[C@]3(C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H]3O[C@]321 2356414663 MYJSQNXNKSUPEM-FWKZRLBXSA-N 444.700 5.961 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356534207 YJZKLPDFWOFHEJ-IZIZVFHBSA-N 426.729 8.025 30 1 IKEF CC(C)=CCC[C@](C)(O)[C@H](O)CCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O 2356550330 MIUFIRHWLINGPK-VPUSJEBWSA-N 428.613 5.712 30 1 IKEF C=C1[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C(=C)C)CC[C@]43C)[C@]2(C)CC[C@H]1O 2356599443 ZTTWSILEGFVQPN-GCTRHWOLSA-N 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CC1=C[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C 253683454 NQXSTPNIDYJOBI-RAYTVFFUSA-N 448.603 5.526 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255260484 QCGMIFBWAQSUQY-NYLCPJJLSA-N 426.729 8.025 30 1 IKEF C=C(CC[C@@H](C)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255272993 VHOHRPODRURUEC-ACFCCJRESA-N 440.756 8.415 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2C1 257443640 IFVLEXPVJXHCAY-NFRHMNSWSA-N 440.712 7.348 30 1 IKEF endogenous,in-man N#CC[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329089 XBPLKJAIBCRQSX-GGAORHGYSA-N 442.273 6.006 30 1 IKEF C=CCc1ccccc1OCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587398267 DGWVVAGRPZJKGY-AREMUKBSSA-N 429.516 5.600 30 1 IKEF Fc1ccc(-c2c(-c3ccccc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1F 587625260 DTUQDNHTUVYSTH-UHFFFAOYSA-N 441.321 7.818 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587639706 BWXLROOFDLUNQA-SSDOTTSWSA-N 437.277 6.716 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)Nc1ccc(C)cc1C 587918278 KBUZDBYKIRWYCR-UHFFFAOYSA-N 425.937 5.166 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cccc(C#N)c2[nH]1 587958105 AIQHNBNUVKRJDW-WWMAXSSBSA-N 427.636 8.289 30 1 IKEF Fc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1 653688017 SHDGUODFSHEROS-UVHMKAGCSA-N 440.305 6.536 30 1 IKEF C/C(=N\OCc1ccccc1)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772631182 KIPLCHQYBKKCRL-ZMNIFDFKSA-N 447.619 6.846 30 1 IKEF Cc1ccc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5ccccc5)cc4)cc3cc2c1 1857607433 NJVVGZLDQBKKTK-RIYZIHGNSA-N 448.547 6.906 30 1 IKEF C=C(c1cc(OC(C)=O)c(C)c(OC)c1OC(C)=O)[C@@H](CC=C(C)C)OC(=O)C(C)=CC 2356476878 RSDWPZIMRVUUGS-OAQYLSRUSA-N 444.524 5.102 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(C)=CCOC(=O)CCC(=O)OC 2356637136 IQVKGPHVUDYNPT-KZHJIPFUSA-N 448.600 5.161 30 1 IKEF C=CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1OCC 8437397 RDJJGHBGASMSBH-XMMPIXPASA-N 449.591 6.464 30 1 IKEF CCCCCCCCCCOc1ccc(OC[C@@H](O)COc2ccc(C(=O)O)cc2)cc1 36144260 JUBVMFKNYMYADX-QFIPXVFZSA-N 444.568 5.723 30 1 IKEF CC1(C)C[C@H](O)C[C@@](C)(CNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)C1 82068860 NYXFZMTYJWFCBF-WXVAWEFUSA-N 442.563 5.797 30 1 IKEF COc1nc(-c2ccc(F)cc2)cc(-c2c(-c3ccccc3)nc3c(C)cccn23)c1C#N 95588945 RQDYHKPNFCSUIN-UHFFFAOYSA-N 434.474 6.058 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1ccccc1C(F)(F)F 95872432 YHMJBUIUJJAINE-CYBMUJFWSA-N 429.364 5.648 30 1 IKEF C[C@@H](NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285071 DUHJCDZMEGDEOZ-CYBMUJFWSA-N 442.378 6.776 30 1 IKEF Cc1ccccc1C(=O)c1cc(Cl)ccc1Oc1ccnc(Nc2ccc(C#N)cc2)n1 96923772 MBXZDJTYHWPGFP-UHFFFAOYSA-N 440.890 6.077 30 1 IKEF CCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCCCCCO 100829631 BCSKSPASEHRYJF-LJAQVGFWSA-N 440.797 9.502 30 1 IKEF endogenous,in-man COc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)c(Br)cc1Cl 115235215 HITPFNMFYXZYGA-KRWDZBQOSA-N 435.705 5.173 30 1 IKEF Cc1noc(NS(=O)(=O)c2ccc(/N=C/CC(=O)c3cccc4ccccc34)cc2)c1C 169693282 VCTUIPFDCURMBS-MFKUBSTISA-N 447.516 5.221 30 1 IKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 238740205 LZXVZTSHGYUWRT-KWTDHXBMSA-N 438.696 7.412 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C 257607354 WNCDXWLLIJDSNA-KGZWKRKDSA-N 446.672 5.044 30 1 IKEF endogenous,in-man C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(C(F)(F)F)cc2)N1 587711049 FTYWESGJLLBGSI-BBATYDOGSA-N 427.239 5.298 30 1 IKEF Cc1ccc2cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c(Cl)nc2c1C 963192281 QSQRIESTIZUWKD-BDYUSTAISA-N 437.974 6.717 30 1 IKEF C/C(=C\Cc1cc(O)cc(C)c1O)CC1=C2C[C@@H](O)C(C)(C)O[C@H]1C(C)(C)CCCC2=O 13430995 WXFPZMDPYITLJE-WCHVBPPMSA-N 442.596 5.289 30 1 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449604 ZKBQUTSESVOWOA-RYGBOPQRSA-N 440.536 5.167 30 1 IKEF biogenic Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(I)s3)cc2c1 73225039 NVXCGLNTFZRWGW-HWKANZROSA-N 439.705 5.759 30 1 IKEF C[C@@](C#N)(c1ccccc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73371598 FFSZCHJLBICXRJ-XMMPIXPASA-N 444.332 5.037 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153364582 WRDZSRNTPLFBER-HNYNIOICSA-N 430.673 5.929 30 1 IKEF CC(=O)O[C@@H]1C=C2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 255254999 ONRPYXONLNWLLL-FWXLCELLSA-N 434.576 6.159 30 1 IKEF C[N@+]1(CCCc2ccccc2)[C@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299816440 ZDAXQOZFBLVBPT-PKAZXPJPSA-N 449.662 6.907 30 1 IKEF N#Cc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)n1 473154436 HMUVEXYZONWZDQ-UHFFFAOYSA-N 431.470 6.554 30 1 IKEF N#Cc1cc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2cc1C(F)(F)F 587138532 MGSSPEOHIPJDPF-UHFFFAOYSA-N 443.331 5.764 30 1 IKEF CCCCCCCCCCCCCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206487 NBTOGXQVHQTTLW-UHFFFAOYSA-N 441.659 9.080 30 1 IKEF N#Cc1ccc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568992 GWCJNXOEQJDANW-SQHAQQRYSA-N 437.426 5.308 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OCC)c1OC 587597207 QBMSGBUVHZZTDC-BKMJKUGQSA-N 432.472 5.231 30 1 IKEF C=CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OCC=C)c1 587803826 YABWDNWEQCNVBA-JLCFBVMHSA-N 432.333 5.341 30 1 IKEF CCc1ccc(-n2c(C)cc([C@]3(CC#N)NCCc4cccc(-c5ccccc5)c43)c2C)cc1 962657251 AEKCRLFPRJEZQU-HKBQPEDESA-N 445.610 6.627 30 1 IKEF Cc1ccc(C=C2CN(C(=O)OC(C)(C)C)C/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1 1857606467 APQWRKRSHKAGQS-SDHMEQEXSA-N 431.576 6.207 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@@H]4C[C@@H]5CC(C)(C)CC[C@]5(C)C[C@]4(C)[C@@H]3C(=O)C[C@]12C=O 2356587900 BPMGUIIFKGMDLF-HJFYZOEXSA-N 440.668 6.425 30 1 IKEF CCCCCCCCC=CCCCCCC[C@H]1CC1=CCCC=CCCCC(=O)OC 2356615465 HCWIXAXJEZSZPL-MHZLTWQESA-N 430.717 9.260 30 1 IKEF COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2c(Cl)cc(C(F)(F)F)cn12 95566455 BSQLDSQTGOZBFD-UHFFFAOYSA-N 441.840 6.145 30 3 IKEF COc1cccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)c1OC 22341107 UIFMZEGUWGBGMX-RDPSFJRHSA-N 438.483 6.044 30 1 IKEF biogenic CN(C)/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc12 26573510 VZTWYAFKHYFVBJ-LJVLJBDNSA-N 426.539 5.723 30 1 IKEF CCCCCCCCCCCCOC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 36349807 QYPXDGTVYDVKSA-UHFFFAOYSA-N 432.649 8.112 30 1 IKEF CCCCCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 36757773 LNTYAGDQZADOFC-DEOSSOPVSA-N 439.552 5.237 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@@H](CSCC[N+](C)(C)C)OC 43226762 LCTPQFUBZKQNDU-VWLOTQADSA-N 432.779 6.939 30 1 IKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1F 45384318 DDPAWOCLCBBTPS-UDWIEESQSA-N 436.479 5.592 30 1 IKEF CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(C)c3)ccc21 64548952 ZJUOLZJBAOMEMI-UHFFFAOYSA-N 432.652 7.388 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12 66098632 LBTUMRYFDFRELU-NDHSLDTFSA-N 439.552 6.020 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1 84653403 GVMIJWVMCLMVSI-UHFFFAOYSA-N 438.744 8.210 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176516 AMVDJWNLJDFPBW-QFIPXVFZSA-N 433.529 5.549 30 1 IKEF C=C1CCC(C)(C)[C@@]12CC[C@]1(C)[C@H](CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@H](O)C[C@]31C)C2 169640123 GEIFQLXIDUDMNZ-PCJVTFPHSA-N 440.712 7.348 30 1 IKEF CCCCCC/C=C/CC/C=C/CC/C=C/CCCCCCCC[C@H](O)CCCCC 238779471 MUAHZXPDULBMSN-BRRCSAJHSA-N 432.777 10.248 30 1 IKEF CC(C)=C[C@H]1C[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@@]46C=C[C@]23C)C(=O)O1 255220350 IVSLDQJJEICOMY-ZHOVTUGESA-N 448.647 6.445 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]31C)O2 587408576 PSIZDGPJDQYZIT-FGEXHATASA-N 447.619 6.059 30 1 IKEF C=CCOc1ccc2ccccc2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587802094 PVFYWSWDLNSLLS-LFVRLGFBSA-N 426.329 5.930 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]23C=O)N1 587821205 TVIWWNDMJHIBRX-QRLAAELTSA-N 446.404 5.751 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)=O)c(-c2ccnn2-c2ccccc2)c1 587902168 MRFLINJGSMPOEI-UHFFFAOYSA-N 442.902 5.526 30 1 IKEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(OC(F)(F)F)c3)[C@H](C)[C@@H]21 1772607583 WCHYRMVPAWZPLR-SKRGFDASSA-N 438.442 5.055 30 1 IKEF Fc1ccc(C(F)(F)F)cc1N=c1[nH]cc[nH]c1=Nc1cc(C(F)(F)F)ccc1F 1911572743 LQCSFUSHCSRJBW-UHFFFAOYSA-N 434.290 5.123 30 1 IKEF C[C@H](C=O)CCCCC[C@@H](CCC[C@@H](C=CC(=O)O)CCCO)Cc1ccc(O)cc1 2356368305 JPVGRIIONABACJ-ZRBLBEILSA-N 432.601 5.536 30 1 IKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 14709656 PJAPZIZSFGWFOQ-XDQLOINDSA-N 446.675 8.083 30 1 IKEF endogenous,in-man CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1-3 28966795 NIKZESNFWSGRIP-GXDHUFHOSA-N 434.539 6.523 30 1 IKEF C=CCO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Br)c(C(C)C)cc21 64548721 CYZHLGVDDXBBAK-BFGSXKJUSA-N 448.401 6.032 30 1 IKEF CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21 82151399 HWCWLWUBSQQPJJ-UHFFFAOYSA-N 429.653 7.549 30 1 IKEF O=C(/C=C/c1cccc(Cl)c1)c1cc(C(=O)/C=C/c2cccc(Cl)c2)c(O)cc1O 103166613 CEAHUKPDTGFYCQ-FIFLTTCUSA-N 439.294 6.197 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253641653 RHQVURMSSJFKAS-NYVXJLBWSA-N 442.772 8.661 30 1 IKEF endogenous,in-man CCCCCCCC[n+]1ccc(C(=O)N(C)c2cc[n+](CCCCCCCC)cc2)cc1 299835293 DAUCGHQFZLRCSP-UHFFFAOYSA-N 439.688 6.259 30 1 IKEF CNc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1 473120355 COFHAXASESWCBV-JTQLQIEISA-N 428.768 6.697 30 1 IKEF Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587877355 GRDXYDWHDDFMOA-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(C)(C)C)nc2[nH]1 587965439 SVQCDTXDGSZKAJ-HNJXUMNXSA-N 449.683 7.192 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@@]3(C[C@@H](C)[C@]2(C)C1)c1cc(Br)cc2c1C(C)(C)CN23 963067208 IHQRFTSOVAVXLG-NXIIPSDBSA-N 426.442 7.104 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CN1CCSC1=N)c1ccccc1 963187783 JIHQQNWNOFNBEU-XNMGPUDCSA-N 438.600 5.037 30 1 IKEF CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1[C@@](C#N)(OC=O)c1cccc(Oc2ccccc2)c1 2356373396 ZDMGTJPVWLSUND-CBQOVEMMSA-N 449.856 6.328 30 1 IKEF CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356551393 DOIMWOSWVYLKKV-SGYFMNEUSA-N 444.656 5.863 30 1 IKEF CC=C(C)C(=O)OCC=C(C)[C@H](C[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@H]1C)OC(C)=O 2356552554 TYZRYDPQROFHJW-UDKKOEHZSA-N 444.612 5.742 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356692727 IXHACUTUTOCSJE-GBGCROQBSA-N 440.756 8.415 30 1 IKEF COC(=O)C[C@@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@@H](OC(C)=O)C=CC1=O 2356709154 QGSGXSGJCAHWTQ-JYFHCDHNSA-N 430.585 5.806 30 1 IKEF C[C@@H](CC[C@H](C)[C@H]1C[C@@H]1C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 2356787789 VSGVYISQCNUCFI-UTZHDLETSA-N 444.700 5.817 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13559155 BHZQJRLCCBRETP-VWLOTQADSA-N 448.353 6.572 30 1 IKEF C=C(COC(C)=O)[C@H]1C/C=C(\C)Cc2cc(co2)CC/C=C(\COC(=O)CCC)CC1 15154227 BGVIOMRWMNDQCQ-LZLNYOMDSA-N 428.569 5.890 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 27418687 PSWKLSOBPNHZSY-CWLMVFSBSA-N 430.673 5.951 30 1 IKEF C=C(C)[C@@H](CO)C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C 33829735 OMSQHPKNHFHAKB-BSPPKSBCSA-N 426.729 9.433 30 1 IKEF biogenic,in-vitro C/C=C/C=C/C(=O)O/N=C/[C@H]1C(C)=NN(c2ccc(C)cc2)[C@@H]1Sc1ccc(F)cc1 40862408 AHJNZEJIBUZQFQ-AKEYIDBDSA-N 437.540 5.726 30 1 IKEF O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 49070670 INSWKKVJOFTBDV-PUAOIOHZSA-N 435.354 6.973 30 1 IKEF CC1(C)C(=O)C=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 95586040 GKDDQJBQBASDQP-IITIDZKMSA-N 449.679 6.539 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@H]2c1cccc(F)c1C(F)(F)F 95872443 DZPUVEQFRAPUPZ-LBPRGKRZSA-N 447.354 5.787 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)CCC2CCCCC2)[C@]13C(=O)O 102221513 WGZDHZWNUSRLOQ-FYQKEIMZSA-N 440.624 5.841 30 1 IKEF CC(C)CC[C@@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 102260741 VBKMUVJFDXBWIW-BOQSWNIYSA-N 441.612 5.492 30 1 IKEF CC(=O)Nc1cccc(/N=C/c2c(C)nn(-c3c(Cl)cc(Cl)cc3Cl)c2O)c1 104696513 AVVKNGTXECKUTJ-NUGSKGIGSA-N 437.714 5.556 30 1 IKEF C=C(CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137540021 NLVGXXWYWDSDAW-VHZNKUSHSA-N 426.729 8.335 30 1 IKEF C/C1=C/[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C\[C@H]2[C@H](CC1)C2(C)C 169307255 CECZLHJZSYFSLY-IGMPKCHUSA-N 448.603 5.526 30 1 IKEF CCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCC)nc2ccccc21 473112411 CUNQILNZRGHLLG-YTEMWHBBSA-N 426.564 6.282 30 1 IKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)n(CCc3ccccc3)c1C)CC2=O 587471156 OCOCNQIOOKHZDA-NDEPHWFRSA-N 442.559 5.780 30 1 IKEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C(F)(F)F)o1 587717035 FFLHSEAJRFKYBA-HUTHGQBESA-N 431.227 5.200 30 1 IKEF C=C(C)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587799651 BRRKHIRFPCCPIK-PEBXRYMYSA-N 434.349 5.565 30 1 IKEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1OCc1ccccc1 587878055 NAJMMZPAYNDBIV-UHFFFAOYSA-N 449.337 5.154 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(Cc2ccc(-c3ccc(F)cc3)s2)c1 587916520 LRNKHAYXPJRNAT-UHFFFAOYSA-N 446.974 7.515 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br 587963588 OYPDTYDRBIOJEG-CVEARBPZSA-N 435.406 6.222 30 1 IKEF CCCCCCC[C@@]1(c2ncco2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178388 JRAIVYODTYKKIP-YLJYHZDGSA-N 444.881 5.550 30 1 IKEF CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O 1857769333 JZWNXYURZHJSTH-BYCLXTJYSA-N 425.613 7.947 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](CCO)CC[C@]4(C)[C@H]3CC[C@]12C 2356330239 PXPABZUEASBGNN-YWOHXPRTSA-N 428.701 7.205 30 1 IKEF C=C(C[C@H](C)C(C)C)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356396668 RIRNENIKPHEKQY-TZRBDJFESA-N 426.729 8.047 30 1 IKEF CC(=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O)CC[C@]1(C)CCC=C(C)[C@H]1C 2356563362 ZFZOXCIPQCNIRP-MNNSJKJDSA-N 447.619 6.166 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356799669 USMIPMYKBLYELR-IQSUWMIKSA-N 428.657 6.620 30 1 IKEF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)(C)O 2356857205 SHEXVLKGCVJHHF-IDRXOSIESA-N 446.672 5.044 30 1 IKEF C=CCOC(=O)[C@H]1[C@H](c2ccccc2CC)CCN(Cc2cccnc2)[C@H]1c1ccccc1 28713132 LERZUTFNCOWMRC-KCHLEUMXSA-N 440.587 5.720 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1CC3)C(C)C 33949941 QWRWBTVGCRGCNH-PBWLKOAKSA-N 440.712 8.270 30 1 IKEF C=CCOc1ccc(Br)cc1[C@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 82055664 FTAAYVFQBQYXRR-FQEVSTJZSA-N 428.326 5.555 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CCC2CCCCC2)[C@]13C(=O)O 102221502 WGZDHZWNUSRLOQ-JGHVCASRSA-N 440.624 5.841 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153039671 QFHBNLYVVLCBHK-WBXVPALUSA-N 426.685 7.412 30 1 IKEF CC(C)CC[C@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 169363548 VBKMUVJFDXBWIW-IKDRWLSQSA-N 441.612 5.492 30 1 IKEF C=C1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C 197877910 FPEQZEXTCWHNGF-FFTRQBFASA-N 426.729 8.025 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C 238771031 GESZMTVZGWZBPW-VSUVTGTKSA-N 442.728 7.306 30 1 IKEF O=C(C#C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1 587604586 XEIRUDNZTAJYDF-LITSAYRRSA-N 446.458 5.136 30 1 IKEF CCCCCCCOc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587798785 ZGQXPDKCJVVWAF-WAIKUNEKSA-N 434.393 6.561 30 1 IKEF CCc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878903 YCQZRZWUQWXKNX-UHFFFAOYSA-N 425.153 5.029 30 1 IKEF CCOP(=O)(OCC)C(F)(F)c1ccc(C)cc1C#Cc1cc(Cl)ccc1OC 587914372 CCWBUWKKOFXBSU-UHFFFAOYSA-N 442.826 6.372 30 1 IKEF COc1cccc([C@]2(CCC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961749245 MNDNCFZUDRSIFV-HHHXNRCGSA-N 447.579 5.394 30 1 IKEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)ccn1 1772648055 CYVZAORPKHNHPV-YCRREMRBSA-N 427.287 5.436 30 1 IKEF COc1cc(Oc2ccccc2NC(C)=C2C(=O)CC(c3ccccc3)CC2=O)ccc1N 1857552774 AAYUOJUMIQRJBP-UHFFFAOYSA-N 442.515 5.471 30 1 IKEF CC(=O)O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)CCC=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 2356413490 YJLQMFGPTAIORM-ODRGILSMSA-N 442.684 6.972 30 1 IKEF C=C(CCC(C)C)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356503648 OMQDMWPUINGWDM-IFHDSGEPSA-N 426.729 8.025 30 1 IKEF CCCCCCCCC=CC1=C(C)N2CCC[C@H]2C(C=CCCCCCCCC)=C1C 2356826718 HJOUZUROZSHUCO-PMERELPUSA-N 425.745 9.669 30 1 IKEF CC(C)=CCC/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 13328816 YSFGMSKQXKVXAR-HXXDOKHASA-N 438.696 7.744 30 1 IKEF CCCCCCCCCCC1(C(=O)Nc2c(OC)ccc3c2OCCC3=O)CCCC1 36349941 VGGSLVGJJLHEGN-UHFFFAOYSA-N 429.601 6.690 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl 40954985 VJWBEFLBEDJGIV-VFNWGFHPSA-N 442.342 5.528 30 1 IKEF CCCCCCCCCCOc1ccc(-c2nc(CN[C@@H](C)CCCCC)co2)cc1 72179872 ASAPKXRSZPAOGB-QHCPKHFHSA-N 428.661 7.920 30 1 IKEF CCCCCCCCCCCC[C@]1(C)Cc2cc3c(cc2O1)OC[C@H]1c2ccccc2O[C@H]31 85659663 PRWGICJLJGNZQN-AWJLRTIGSA-N 448.647 8.301 30 1 IKEF biogenic CCCCCCCCC=C=CCCCCCCCCCCCCCCCCCCCC 85831296 PUSFADHHFIGJDW-UHFFFAOYSA-N 432.821 11.880 30 1 IKEF biogenic N#C[C@@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1c1ncc(-c2ccccc2)s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c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356411 PGEOOWRKJXNCAE-XCZPVHLTSA-N 448.534 6.852 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3nc4ccccc4[nH]3)c(C(F)(F)F)[nH]c2c1 587625988 PAAFKWSYTSBPKB-UHFFFAOYSA-N 437.265 6.768 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587696485 ULWBPEHRJXTUIP-MLCYQJTMSA-N 443.143 5.531 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(F)cc1Cl 587893570 XYWXOOLAYAHIKI-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 587945785 QAIMKKQVFDNKBB-UHFFFAOYSA-N 437.467 5.101 30 1 IKEF C=C(CCCC)[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962676430 KTHLQNBFTAGMBU-QFIPXVFZSA-N 447.497 6.209 30 1 IKEF Brc1ccc(NN=C(c2ccccc2)c2ccccc2Br)cc1 2356452615 XFBXILIZQCELNM-UHFFFAOYSA-N 430.143 6.076 30 1 IKEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@H]2CCC(C)(C)O[C@@H]12 2356494959 YMYYXHMOTYNUMV-ZNRXUEPQSA-N 426.509 5.138 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356646743 NVGWEOCSOMJZPE-IWSSGQGTSA-N 426.729 8.026 30 1 IKEF C=C(C=C(C)C)C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356764335 AVUCQJAKPBEDCR-RYPHYXACSA-N 438.740 8.335 30 1 IKEF N#Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 13802044 SMLYXACROHVGEK-UHFFFAOYSA-N 435.571 5.132 30 1 IKEF COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3c(Cl)cccc3Cl)c2)ccc1O 28137613 SZSAXVSCTNSAIP-CSKARUKUSA-N 442.298 5.856 30 1 IKEF C=C(CC)C(=O)c1ccc(OCC(=O)NCCc2c[nH]c3ccccc23)c(Cl)c1Cl 40934445 VDZIAZFTKWOXPN-UHFFFAOYSA-N 445.346 5.361 30 1 IKEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O 42891435 PCIZFQVDNDHRPP-SGWVODBBSA-N 428.657 5.657 30 1 IKEF C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 85599128 YIERDWVPDSIPLW-BJAZVOHESA-N 438.784 10.809 30 1 IKEF C/C(COc1ccccc1)=N\N=C1\S[C@@H](c2ccccc2)C(=S)N1c1ccccc1 95572096 REAYFAMTWKXWBD-YXFWPIMZSA-N 431.586 6.119 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1ccc(F)cc1C(F)(F)F 95872438 GMRPXAJENHHBJO-CYBMUJFWSA-N 447.354 5.787 30 1 IKEF CCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(/C(N)=N/O)CC2)cc1 141887474 GVNGZOMADVKUAY-UHFFFAOYSA-N 443.676 6.719 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1 587094787 HKLZBITXCAVKDW-UHFFFAOYSA-N 434.137 5.902 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2c(Cl)cccc2Cl)N1 587698097 YFMWASAWOTVHLP-KPGGICDASA-N 442.159 5.952 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1OCc1ccccc1 587893815 FJOLRJIMZRQPNW-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(C)c(Br)cc(C)c1Br 587901188 ZWEMKLOWFWXQSH-UHFFFAOYSA-N 428.551 5.890 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnc(Cl)[nH]c-2n1 587963423 VUZZYHUCSTWBRK-NTGVFLOYSA-N 429.008 5.895 30 1 IKEF CO/N=C(\F)c1cc(/C(=C\CCCc2nc(C)no2)c2cccc(C#N)c2)cc(C)c1OC 653825947 XXHCTICPEHYOKM-QVTJPIPGSA-N 448.498 5.299 30 1 IKEF C=C(C)COc1ccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)cc1OC 962634187 MEHANHUFLWWWPR-IRPSRAIASA-N 440.587 5.486 30 1 IKEF O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1c1ccccc1 1857632041 XVYVZHGKBZAHPX-COOPMVRXSA-N 437.524 5.088 30 1 IKEF Cc1ccc2c(c1)C(c1ccc(Cl)c(Cl)c1)=C(c1ccc(Cl)c(Cl)c1)C2=O 1857767551 TUSCQXPQQBXGSN-UHFFFAOYSA-N 434.149 7.764 30 1 IKEF O=C1CCCC2=C1[C@]1(C(=O)N2c2ccccc2)C2=C(Nc3ccccc31)c1ccccc1C2=O 1911582176 KOTMRLKPDRLKQE-LJAQVGFWSA-N 444.490 5.011 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606750 CTSXUIWIOTUWDC-DCDCKYSGSA-N 442.728 6.996 30 1 IKEF C=C(CCC(=O)C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356669561 HBVWCDMEVXNDEQ-IOGWFIENSA-N 438.696 7.556 30 1 IKEF C=C(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356684372 QHFSDWMTGMEFSZ-KNDSBISASA-N 428.701 6.750 30 1 IKEF CC(=O)O[C@]1(C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(C)c1ccc(C)c(O)c1 2356731912 LBBHXWDHGUVPKQ-KZDJQDIGSA-N 442.596 5.208 30 1 IKEF CCC[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C=C(C)C[C@H](C)C(=O)[C@H](C)C(=O)CC 2356789939 DWYYUAZKLLGLIS-PLKPRKFZSA-N 442.684 7.624 30 1 IKEF CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(C)(C)CC[C@H]1O 40917666 XHQYSJCRBXORCC-YHVQLHDLSA-N 432.404 6.360 30 1 IKEF Cc1ccsc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 64499503 ARBIUIPSFIAGDN-UDWIEESQSA-N 429.950 6.775 30 1 IKEF CC1(C)[C@@H](C(=O)O[C@@H](C#N)c2cccc(C(=O)c3ccccc3)c2)[C@@H]1C=C(Cl)Cl 71789491 KOWWUNWZCOKAIT-CMKODMSKSA-N 428.315 5.617 30 1 IKEF C=CCN(CC=C)c1nc(N[C@H](C)CCc2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067180 KYNPCEKIOUXLFN-HXUWFJFHSA-N 445.567 5.284 30 1 IKEF Cc1cccc(/N=C2\S/C(=C3/C(=O)Nc4ccccc43)C(=O)N2c2cccc(C)c2)c1 100145223 SQTBLSXUCCSCNY-YRVJIPIZSA-N 425.513 5.434 30 1 IKEF CC(C)CCCC#CC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 101360219 TVUDVNZBUWIGDT-BRUHEQRSSA-N 438.608 5.310 30 1 IKEF O=C(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 103248849 PQPGONXNPLRKQD-UHFFFAOYSA-N 445.281 5.208 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)CO/N=C\[C@@H](C)[C@@H](OCc1ccccc1)C(C)C 195348242 MWTCQRUHLHPMAV-FTQPVQJTSA-N 439.640 6.744 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817850 DZBWZHVJDHOCDG-UGKGYDQZSA-N 440.485 8.255 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(/C=C\C(=O)c3ccccc3)o2)N1 587831904 YPVSAVGPZPLIPY-HENLEEKJSA-N 440.312 5.701 30 1 IKEF COc1ccc([C@]2(c3ccc(CC#N)s3)c3ccsc3CCN2Cc2ccco2)cc1 962702627 FSRKKCOHNZPGKV-RUZDIDTESA-N 446.597 5.827 30 1 IKEF CCCCCc1cc2c(s1)CCC[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963190300 FDKXQTUCHGOICV-YTMVLYRLSA-N 440.656 7.184 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)C 2356437680 BJZVHTWNCLKZGN-JAWKCGQNSA-N 426.729 8.025 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356441780 FGABCPDHQVLZCA-KHXVRRRFSA-N 428.657 5.706 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3C(=O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@@]12O 2356532704 UUNSVTLYXUARLO-TVIHQCPASA-N 442.684 6.239 30 1 IKEF CC(C)=CCC[C@]1(C)OC2=C(Cl)C(=O)c3c(O)cc(O)cc3[C@]23CC(=C(C)C)C[C@@H]13 2356566830 WEFLJOVONZPAEL-LQGLAIQGSA-N 428.956 6.264 30 1 IKEF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=CCCCC[C@@H](C)CC=C[C@H]3C1=O 2356603862 NNDRVGKCDJPTHD-UVYTZVFZSA-N 445.603 5.147 30 1 IKEF CC(C)[C@H](C)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356617708 NWLURHHTXDOZEO-OIDUWDTQSA-N 444.656 5.108 30 1 IKEF C=C(C)[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@H]3CC[C@]2(C)C1 2356666787 PKGKOZOYXQMJNG-IXMYNUPLSA-N 426.729 8.025 30 1 IKEF C[C@@H]1CC[C@H]2CC3=C(CCC[C@@H]4NC(=N)NC[C@H]4Cc4ccccc4)C(=O)C[C@]31C2(C)C 2356760808 OPWOMAWSCCOTBZ-DRDYAGJSSA-N 433.640 5.244 30 1 IKEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1F 36381501 CKDLLKBLDQIWTK-UHFFFAOYSA-N 436.439 5.121 30 3 IKEF Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(O)c1O 13555556 FAVQXHGBDVDUFM-QGZVFWFLSA-N 427.287 5.621 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2cccc(Cl)c2)c2cncn2C)ccc1C#N 28358825 GPMDCPXRMKPWIL-AREMUKBSSA-N 427.935 6.227 30 1 IKEF COc1ccccc1N1CCN(C#CCN2c3ccccc3Sc3ccccc32)CC1 40894330 FUPLXCPCFHXZJA-UHFFFAOYSA-N 427.573 5.081 30 1 IKEF CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)[C@H]1C/C=C/[C@@H](CCC(=O)OC)CC(C)=O 95914521 QMUYHEIMIYTVCP-NVARJNLMSA-N 446.584 5.065 30 1 IKEF biogenic,in-vitro COc1ccc(C(=O)/C(=C\c2ccccc2Cl)S(=O)(=O)Cc2ccccc2)cc1 102952300 PRWLPPPNGSKWJT-PXLXIMEGSA-N 426.921 5.187 30 1 IKEF O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 103168284 XJKMOSUBLLYLJT-WXUKJITCSA-N 428.400 5.295 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(Cl)c(O)c(OC)c1 104071402 XLOCCWWLOTVPSK-LJQANCHMSA-N 431.916 5.228 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937177 IXHACUTUTOCSJE-OOVGKDLGSA-N 440.756 8.415 30 1 IKEF endogenous,in-man CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169368915 BFTLGLGNLAVSON-YNHPQKEYSA-N 444.704 5.943 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@]12C)C(C)C 255192353 AEAWOMODYBIREN-VHFSECGRSA-N 438.740 8.623 30 1 IKEF C/C=C1/C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C 255221844 JUHDBRLYJDFSRN-WKHPHXFASA-N 441.656 6.392 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@@H]4OC(=O)[C@]4(C)[C@@H]3CC[C@]21C 255271171 UDOGJERUGCSNPD-LTVWIFDFSA-N 438.696 7.569 30 1 IKEF N#Cc1cccc2nc(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)[nH]c12 587074846 DMWKZZHNNZRKRJ-SAPNQHFASA-N 432.914 6.790 30 1 IKEF CCc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)cc1 587626603 XUGMJRTVGBURMK-UHFFFAOYSA-N 435.314 6.883 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(Cl)cc(Cl)c2)N1 587705182 XHYVKBHKHQWRCW-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587733564 OPLOWWIVYKWKCQ-OWJWWREXSA-N 435.340 5.925 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1cccc3ccccc13)N2C 653743804 YENIHISRLSWEEW-MHZLTWQESA-N 445.607 6.479 30 1 IKEF Cc1cc(Br)cc2c1[C@@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188116 ACFAAJMSYZGALK-AOYPEHQESA-N 443.388 6.070 30 1 IKEF COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)c(OC)c1 1857656150 AHYQJNRRZIAJEB-NRKDHPQSSA-N 446.453 5.592 30 1 IKEF C=C1C(=CC=C2CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@]23C)C[C@@H](O)C[C@H]1O 2356698141 JJWHREWZPKIMHU-PAHYMWJMSA-N 430.673 6.095 30 1 IKEF CCC[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C=C(C)C[C@H](C)C(=O)[C@@H](C)C(=O)CC 2356789938 DWYYUAZKLLGLIS-KCQQGECQSA-N 442.684 7.624 30 1 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 14618181 AVJMTAKTBATOTJ-WMZBXSHCSA-N 438.696 7.722 30 1 IKEF endogenous,in-man Cc1ccccc1-c1cc([C@H](OCc2cccc(Cl)c2)c2cncn2C)ccc1C#N 28358830 GPMDCPXRMKPWIL-SANMLTNESA-N 427.935 6.227 30 1 IKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(c2ccc(OC)cc2)[C@@H]1Cc1ccccc1 43532021 UHULFCOCZNMJCX-DNQXCXABSA-N 439.552 5.535 30 1 IKEF C=CCn1cc(C2(c3cn(CC=C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21 72176023 VKVOJGDIOHSMDD-UHFFFAOYSA-N 443.550 6.255 30 1 IKEF CCCCCCCC[C@H]1[C@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 73243014 QWCYEDXOPGWJIG-WYWSTJKSSA-N 442.603 6.925 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC 86046398 JUVNAIJBSRSODF-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic C=C(CCC(C)(C)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255191887 ACLLDPSXMDMUJV-DLJSKDEVSA-N 440.756 8.415 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O)C(C)C 257618851 XCSSKRDLJIUVCE-QNMZPHMASA-N 428.701 6.916 30 1 IKEF endogenous,in-man COc1ccc(-c2nnc(-c3ccc4nc([C@@H](C)Oc5ccc(C#N)cc5)[nH]c4c3)o2)cc1 587192171 WCFJAFQAAMULOO-OAHLLOKOSA-N 437.459 5.300 30 1 IKEF Cc1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C(F)(F)F)o1 587331963 REUQAGPHWPIFAH-UGKGYDQZSA-N 445.368 5.620 30 1 IKEF C=C(C)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587597173 PYVVVDXJGKYFSC-BVAGGSTKSA-N 432.472 5.449 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)c(C(F)(F)F)c2)N1 587712313 OJWWEXJPSWTWQR-MLCYQJTMSA-N 445.229 5.438 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCc2ccccc2)cc1 587886200 KVPCUDDRCGYABW-UHFFFAOYSA-N 438.354 5.325 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Cl)c(C)c2[nH]1 587963460 XAXOEKIBGICQHW-HHZLVXLISA-N 441.059 7.461 30 1 IKEF CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC2CCC2)c1O 1772577681 JWKXOOQHCNSWGM-UHFFFAOYSA-N 445.692 7.347 30 1 IKEF N#Cc1cccc(C(=O)Nc2cccc3c2ccn3C2CCN(C(=O)C3CCCC3)CC2)c1 1857538922 VAHBSCUGQUOOFA-UHFFFAOYSA-N 440.547 5.119 30 1 IKEF Brc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1 1857744525 DKSCOUWBNXEPIX-LPYMAVHISA-N 427.371 5.619 30 1 IKEF C=C(CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356545026 BQSYTCIKKXQHQC-AWIVUYLWSA-N 428.657 5.849 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@@]43C)[C@@H]12 2356638075 QQMJMPCYCIGUQX-IRISECJUSA-N 440.712 8.285 30 1 IKEF CC[C@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@@]4(C)C3=CC[C@@]12C)C(C)C 2356668641 WYYJPXGEABMVGW-WVCPNLBRSA-N 442.684 6.095 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@]56[C@H](CCO)CC[C@H]5C[C@@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 2356770139 XYRLWWURMBIJIB-KWHNDZJBSA-N 447.707 6.881 30 1 IKEF C=C1C[C@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O 29060831 NFEAURPDDCSCJD-XIWIJHBMSA-N 426.597 5.025 30 1 IKEF C=C1[C@H](OC(C)=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)Nc4ccccc4)[C@@H]2CC[C@@H]1C3 71318109 HZSWAWYUJWLENX-PXBWGWLASA-N 435.608 6.136 30 1 IKEF C#Cc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc3cc(OC)c(OC)cc23)c1 95562460 OJUMUFMTRCGHSH-UHFFFAOYSA-N 430.895 5.769 30 1 IKEF CCCCCCCCCCCCCCOCCCO[P@@](=O)(O)OCC[N+](C)(C)C 100043762 MJPOUIMVSNYYLI-UHFFFAOYSA-O 438.610 5.934 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 104088356 ZOXJQLSJGCQLAT-WEOOFMTQSA-N 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endogenous,in-man CCCCCCCCCCCCCCCCNc1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1 43705711 YXHADTUVHPEHLX-UHFFFAOYSA-N 449.588 6.674 30 1 IKEF O/N=C(/c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCc2ccccc21 72183931 ZVTLTDGOFQAHQX-OHYPFYFLSA-N 435.483 6.362 30 1 IKEF CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(-c2ccccc2)cc1 103272998 CMNZPPLZCDUHJX-OHYPFYFLSA-N 427.931 6.985 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253632741 BFTLGLGNLAVSON-RJEOTYLSSA-N 444.704 5.943 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CCC=C(C)CC[C@@H](O)C(C)=CC[C@@H]12 263638544 VRGWBRLULZUWAJ-DDMPBLKVSA-N 444.612 5.757 30 1 IKEF C=CCc1cccc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)[nH]c12 586920413 PUAHSTNSUBGIBA-UHFFFAOYSA-N 427.016 5.577 30 1 IKEF CCCCCCCC(=O)n1nc(-c2ccc(OCC)c(OCC)c2)c2ccccc2c1=O 587671654 PATNHRBAMYRZFG-UHFFFAOYSA-N 436.552 5.862 30 1 IKEF CCN(CCC#N)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587744409 ZSBSVZFTGRBNOF-OYHNWAKOSA-N 430.365 5.260 30 1 IKEF CCC1CCC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883251 CNIDVUHGJUHCEG-UHFFFAOYSA-N 428.403 6.388 30 1 IKEF N#Cc1c(-c2ccc(Cl)cc2)csc1NCc1cncn1Cc1ccc([N+](=O)[O-])cc1 653784818 BVDBXZCOEACWLX-UHFFFAOYSA-N 449.923 5.705 30 1 IKEF C[C@]1(CC(=O)Nc2cccc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197241 SDUTUOHRVJTMCO-RSXGOPAZSA-N 429.951 5.707 30 1 IKEF N#CCc1ccc([C@@]2(c3ccccc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963200667 FMXOFYWUDRSIEM-XRKRLSELSA-N 445.591 6.229 30 1 IKEF O=c1c2ccccc2oc2cc(OC[C@@H]3CO3)cc(OCc3cccc(C(F)(F)F)c3)c12 1772573230 OTRQVGDOXSPZLE-QGZVFWFLSA-N 442.389 5.322 30 1 IKEF O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2ccc(C(F)(F)F)cc2)n1)c1ccc[nH]1 1857603028 ULAFQMRDQKVDMX-VAWYXSNFSA-N 431.417 6.626 30 1 IKEF C=C1[C@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356378461 LALPXZPYBKOUEK-PBBNMVCDSA-N 447.619 6.166 30 1 IKEF CCCCC[C@]1(CC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@H](OC(C)=O)C[C@H](O)CC1 2356433507 LLTJCIXXQOLQCK-JTOATPROSA-N 444.612 5.406 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356599932 RBDMVPLHNUYCLZ-MAJLMTNJSA-N 441.700 7.673 30 1 IKEF O=C1C=C(C=Cc2ccc(O)cc2)C[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)C1 2356690061 KNBZCYSSOZHKRK-RPBOFIJWSA-N 444.483 5.085 30 1 IKEF C=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 23360849 BEEXRDPWWKFYAY-UHFFFAOYSA-N 426.604 5.514 30 1 IKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1O[C@H]1CCOC1 28902953 WWFVJABFOVSPCE-KRWDZBQOSA-N 445.733 6.415 30 1 IKEF CCCCCCCCCCCCn1nnc([C@@H](C(=O)NC(C)(C)C)c2ccccc2)n1 36331082 BKRNSKVEUPYRRO-QFIPXVFZSA-N 427.637 5.641 30 1 IKEF C=CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 64559421 MPJBYAALTOAQCT-OCBUSCMESA-N 426.729 8.599 30 1 IKEF CCCCn1c(-c2ccc3ccccc3c2)c([C@@H](C(=O)NO)c2ccccc2)c2ccccc21 299856970 DIYLDWVSFYODDA-MHZLTWQESA-N 448.566 6.899 30 1 IKEF N#CC[C@@]1(c2cc3ccccc3s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370385 ASBIEHIWRJMGRX-ZCYQVOJMSA-N 429.472 5.914 30 1 IKEF CCCCCCCCOc1cc2nc(COCCOCC)[nH]c2cc1Br 587779373 ZYQZMOQFZOMCPK-UHFFFAOYSA-N 427.383 5.618 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2=COc3ccccc3N2)cc1 587883827 ZUEVUHCDGIPRSM-UHFFFAOYSA-N 449.337 5.507 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C)cnc2[nH]1 587960066 NRZPPXWHHZHFCD-ZHACJKMWSA-N 425.705 9.017 30 1 IKEF CCOc1nc(-c2cc3ccccc3o2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N 653713162 LHYCFUWFVZQZGU-UHFFFAOYSA-N 430.460 5.458 30 1 IKEF C[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)NC2(CC2)Cc2ccc(Br)cc21 961323410 MNFOFIZGHLWCHG-DEOSSOPVSA-N 429.361 5.930 30 1 IKEF CCOc1cc([C@]2(CC#N)N[C@H](CC)Cc3c2[nH]c2ccccc32)cc(OCC)c1OCC 962952857 JUAJKVQKVFVDAN-WINIVTDRSA-N 447.579 5.446 30 1 IKEF CC[C@]1(c2ccc(F)cc2C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963196592 XPBMTXDWQCTTSY-JWQCQUIFSA-N 438.468 6.621 30 1 IKEF CCCCCCCCCCCCC[C@]1(c2ccccc2)c2ccccc2C[C@H](C)N1CCC 963244662 XIHWLPVKILPNOT-IUDBTDONSA-N 447.751 9.288 30 1 IKEF C=C(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356459315 HVXLSFNCWWWDPA-AYIGJZRBSA-N 426.729 8.169 30 1 IKEF CC[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356478450 FJSHXHADCXOEON-PSCRATRVSA-N 426.685 7.124 30 1 IKEF CC[C@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)C3=CC[C@@]12C)C(C)C 2356668639 WYYJPXGEABMVGW-BVJKIVBBSA-N 442.684 6.095 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356694781 IGSHUKWRIPUVMM-FVRFCTOSSA-N 440.756 8.415 30 1 IKEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 2356726639 ZZIAGVWGLLNVAV-UFTLIIQYSA-N 442.728 7.546 30 1 IKEF O=C[C@@H]1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1COCc1ccccc1 6019757 WWDKUVWIWGURDS-JAADNGAQSA-N 441.527 5.342 30 1 IKEF CCCCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 36241702 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CCC(N)(C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N)CC 28903049 WFCZPOAKONTBIC-UHFFFAOYSA-N 434.370 6.463 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)C[C@@H](OC(C)=O)[C@H](C)[C@@]2(C)CC/C(C)=C/C[C@@H](O)C1=CC(=O)OC1 32296351 DHZHHHTYJVQJEJ-VIYFSLSRSA-N 444.612 5.288 30 1 IKEF C[C@]1(c2ccccc2)CCNc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn21 40392717 DQTFFRVEBPRVQW-XMMPIXPASA-N 432.449 6.173 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@H](C[N+](CC)(CC)CC)OCC 44324322 RXYCHGYHBICALQ-MHZLTWQESA-N 428.766 7.766 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccc2ccccc2c1)c1cnco1 49881417 NDIDAWOYRNJWAH-MUUNZHRXSA-N 435.608 8.162 30 1 IKEF C=CCCCCCCCCC(=O)Oc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1 71280751 MBMXKLNIJASYRY-UHFFFAOYSA-N 448.559 6.605 30 1 IKEF CC[C@@H](C)C(=O)C1=C(O)C(C)=C2O[C@@H]([C@@](C)(O)CCC=C(C)C)C[C@@]2(CC=C(C)C)C1=O 72179079 GKXZMMSWIIFNIR-XXLHLPPLSA-N 444.612 5.899 30 1 IKEF CC[C@H]1O[C@@]1(C)[C@H](O)[C@@H](C)/C=C(C)\C=C\C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 83923260 UXKOWSKTTJGCJD-PNNUTDMVSA-N 445.600 5.059 30 1 IKEF in-vitro CC(C)=CCC/C(C)=C/CC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84633860 JVDWWROPKLAPGD-FEOAMLFFSA-N 446.675 8.998 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(C(F)(F)F)cc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c1ccc([C@H](C#N)[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1 587547525 TZUQGDGBKCNDTF-JBUDQFAYSA-N 435.863 5.082 30 1 IKEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1Cc1ccccc1Cl 587649651 RTFKRBRKVXXUCU-UHFFFAOYSA-N 437.952 5.230 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708215 ZYOGMPBXAFMZTO-VGDKGRGNSA-N 442.172 5.346 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12 587911172 LYOYKWDNDOOYAM-UHFFFAOYSA-N 426.856 5.395 30 1 IKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3)c(-c3ccc(F)cc3F)n2)cc1 1857650370 HDYVUMZUWCJPKC-KKMKTNMSSA-N 436.393 5.101 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](CO)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356284674 QFGCPIMZVWPNNF-KCZARMLJSA-N 428.701 6.773 30 1 IKEF O=C(C(=CNc1ccc(I)cc1)c1ccccc1)c1ccccc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c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H]2CO2)c(C)c1 34577487 CKSFJYPXTIDFPS-HSZRJFAPSA-N 438.608 6.181 30 1 IKEF CCCCCCCCCC[C@@H](C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 36349802 CJYIDUKGXVNPAX-OAQYLSRUSA-N 432.649 8.111 30 1 IKEF C=C1CC[C@](C)(c2cc3cc(OC)c(OC)cc3o2)c2c1oc1cc(OC)c(OC)cc21 38216579 UYFWZQOVYGPJFE-AREMUKBSSA-N 434.488 6.326 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCCSC[C@H](O)[C@H]1OC(=O)C(OC)=C1OC 43366348 IZUDEQLORYTJRY-LEWJYISDSA-N 444.678 5.992 30 1 IKEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)Nc1ccccc1 72112708 NLQNAXVRVKHPQK-KUNBZCJQSA-N 435.564 6.649 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC[C@H](O)CCCC 86046314 ZJZKHYTZEMWKGC-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic C=CCc1ccc(OCCCCCCCCOc2cccc3ccc(C)nc23)c(OC)c1 103221132 AUXDVRBWEMJOJD-UHFFFAOYSA-N 433.592 7.079 30 1 IKEF N#Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cc1 103279981 VDTLYHQPNZLFMJ-XCCMJPSHSA-N 445.627 5.480 30 1 IKEF C=CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)[C@@]2(C)CC[C@@H](O)C[C@H]12 118919952 BYQIIBTUGRCOBV-LGPZTRHMSA-N 432.645 5.280 30 1 IKEF N#Cc1ccc2[nH]cc(C(c3ccc(Cl)c(Cl)c3)c3c[nH]c4ccc(C#N)cc34)c2c1 169306803 UUFJLUPAVSLMFE-UHFFFAOYSA-N 441.321 6.880 30 1 IKEF CC(C)=CC(=O)[C@@H](O)/C(C)=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 238787921 GMQYRVFAOONCKK-VUMLCQOESA-N 426.597 6.134 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@H]1CC3 261499013 WWTBBRMTEFBUND-AJTBGGCKSA-N 428.701 7.348 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCc1cnc2cccc3c2c1CC3 587214754 YFYHXRIRSWVQLM-UHFFFAOYSA-N 435.740 9.918 30 1 IKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc3cc(Br)ccc3o1)CC2=O 587461520 XOJOETDUOPDXJS-QFIPXVFZSA-N 440.293 5.628 30 1 IKEF CCCCCCCCc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587600289 ALCHRRDDXXJJKI-LITSAYRRSA-N 444.571 7.172 30 1 IKEF O=C(Nc1ccccc1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626521 WRRIRPJMLIDDGA-UHFFFAOYSA-N 440.265 6.477 30 1 IKEF C=C[C@]1(c2ccc(CCCCCC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814302 GVAGLQGCFCBEJP-BXKMTCNYSA-N 430.405 6.675 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 587919663 SLWJWHGUWCXSLW-UHFFFAOYSA-N 435.932 5.249 30 1 IKEF CC[C@@]1(c2ccc(F)cc2C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963196578 XPBMTXDWQCTTSY-DQEYMECFSA-N 438.468 6.621 30 1 IKEF CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 1857576811 MQAQYZFPDYIZOW-NDENLUEZSA-N 426.432 5.149 30 1 IKEF O=[N+]([O-])c1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2nc(-c3ccccc3)cs2)cc1 1857577828 ZXWCTMPYOPSTDS-AFUMVMLFSA-N 439.500 6.313 30 1 IKEF C=C[C@@H](CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356415509 NKNWJEOLKJNRTG-LHUSMKLBSA-N 428.701 6.916 30 1 IKEF C=C(C=C(C)C(C)(C)CO)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@@]35CC[C@@]21C 2356615215 ZWDZALXOHOMIAI-FUHGBNNCSA-N 438.696 6.837 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356679573 XRTGGEDZRXMTSN-MVTNBZFPSA-N 440.712 7.204 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@](C)(O)CC[C@@]34C)[C@H]12 2356713800 SDVPCKMBXHYCJP-DRMYTMJISA-N 440.756 8.415 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 27418675 PSWKLSOBPNHZSY-GBQILIRSSA-N 430.673 5.951 30 1 IKEF Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1 29127385 YUTHAIWMVPQCKE-UHFFFAOYSA-N 426.501 5.393 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)CC2=C[C@@H]4O)CO1 40918803 NEKARFIZRJHOEJ-SINFZAQMSA-N 430.673 5.738 30 1 IKEF COc1ccccc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 64553498 BCPWNCBAINGOPO-PXLXIMEGSA-N 426.921 5.355 30 1 IKEF CCCC(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103202338 OKLZXCAONSKDSA-UHFFFAOYSA-N 449.654 5.762 30 1 IKEF FC(F)(F)c1ccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c(C(F)(F)F)c1 587095110 PUUXARYLZFEEGI-UHFFFAOYSA-N 432.673 6.940 30 1 IKEF N#CC[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332154 CHOBFXWZYYTWIR-PXJZQJOASA-N 449.481 6.366 30 1 IKEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C(F)(F)F)o1 587717047 FFLHSEAJRFKYBA-XLFHBGCDSA-N 431.227 5.200 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813831 PZNKHMDXJWAYTK-DFBJGRDBSA-N 446.448 7.507 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(C(=O)C(F)(F)F)c2C)cc1 587912413 HLYUXGCDLNDMFZ-UHFFFAOYSA-N 431.841 5.901 30 1 IKEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(Cl)cc2)nn1 1857756158 FJJQLFFYXMARGX-KCXKOMAXSA-N 447.966 5.355 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(O)C(C)(C)[C@H](O)CC[C@@]43C)[C@H]12 2356330416 RKEHTALCLQYFCQ-MPIKANQNSA-N 442.728 7.140 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356425775 RWQNVDQAJWBQSC-JDYSJCPDSA-N 426.685 6.980 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356614166 KAIVGEVOBNIWLR-FKDGJSEFSA-N 428.657 5.705 30 1 IKEF COc1cc(/C=C/C=C2\CC(C)C/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O 6001650 DMTSUNZUAPGJSW-IIVLXIMASA-N 432.516 5.693 30 1 IKEF Cc1cc2c(nc1C)CCCN2C[C@H](C)O/N=C\[C@@H](C)[C@H](OCc1ccccc1)C(C)C 8035742 QVGJTJGHKZZHRJ-YYJXFOBESA-N 437.628 5.719 30 1 IKEF O=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O 13761577 HAWPNKMQRDDAER-XNTDXEJSSA-N 425.440 5.114 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@@H]2CC[C@@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]32C)OC1=O 28568184 SAODSJHDCZTVAT-PLEQSRQVSA-N 426.597 5.025 30 1 IKEF CCCCCCCCN(N=O)c1ccc([N+](=O)[O-])c(N(CCCCCCCC)N=O)c1 95605310 YYIQIEWDUMWZDP-UHFFFAOYSA-N 435.569 7.291 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cccc2ccc3ccccc3c12 169337264 CJWJXNQCIVPKBD-LJAQVGFWSA-N 433.680 8.269 30 1 IKEF FC(F)(F)c1cc(CCc2nc3cc(C(F)(F)F)ncc3[nH]2)cc(C(F)(F)F)c1 587111819 RUOHCSIBQHEEJJ-UHFFFAOYSA-N 427.270 5.800 30 1 IKEF C=CCc1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12 587140023 FAMFBJBVQGOSEK-UHFFFAOYSA-N 425.460 5.037 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OCCC 587595665 LQMQYEAGNZYLGJ-YIXXDRMTSA-N 446.499 5.621 30 1 IKEF CC(=O)c1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl 587886551 KVTUOEWRSFMSAY-UHFFFAOYSA-N 445.733 5.108 30 1 IKEF N[C@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12)C1CC1 587888453 NAMXBJUJARHNRF-VWLOTQADSA-N 437.370 5.267 30 1 IKEF COc1cccc(N)c1[C@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963207412 QFBJIIMNIDYEQF-QPPBQGQZSA-N 437.465 5.206 30 1 IKEF O=C(NO)c1cc(CCCCN2c3ccc(Cl)cc3CCc3cc(Cl)ccc32)on1 1857583327 VDTBXSDZXQXMDR-UHFFFAOYSA-N 446.334 5.360 30 1 IKEF C=CCC(=O)N[C@@H](/C=C/C(=O)OCC)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 1857591399 FCILIAYFKAHERW-ZJVMWOEPSA-N 432.347 5.383 30 1 IKEF 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CCCCCCCCCCCCOC(=O)[C@H](F)C(=O)Nc1c(C(C)C)cccc1C(C)C 100802911 VCRMNWLRBITYGF-XMMPIXPASA-N 449.651 7.674 30 1 IKEF CCCCCCCCCCCC[C@H](C)CC[C@H](C)CCCCCCC[C@@H](C)CCCC 102186674 FXPWKBBSKOIRTE-RWSKJCERSA-N 436.853 11.907 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)O/N=C(\N)c1ccncc1 169342915 MMZZHEHJHKXNPD-UHFFFAOYSA-N 425.639 5.530 30 1 IKEF CCCCCCCC(C)(C)/C=C\C/C=C\C/C=C/C/C=C\CC[C@@H](C)C(=O)NCCF 231934531 FNVGQXLOPHGANI-VGNUKJGNSA-N 433.696 8.270 30 1 IKEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(C)cc1 299827051 XEENZDULJAIBMC-AEEMYVKYSA-N 437.536 5.278 30 1 IKEF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(C#N)cccc4[nH]3)cc2)c(C)c1C 586950507 GOBUYWOPBQSCGT-UHFFFAOYSA-N 444.560 5.444 30 1 IKEF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cccc(C#N)c2[nH]1 587073834 PGLDPLZQKPHCIY-DEOSSOPVSA-N 436.943 5.557 30 1 IKEF N#CC[C@]1(c2sccc2-n2cccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615140 WMPLNIRNHGFFPQ-RDPSFJRHSA-N 428.469 5.015 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1coc(-c2ccc3c(c2)OCO3)n1 963197797 SYFBHHJAGKNFTP-BVAGGSTKSA-N 435.483 5.283 30 1 IKEF O=C(/C=C/c1cccs1)c1ccc(NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1 1857588911 DEVIWRYNPGASSN-VAWYXSNFSA-N 434.952 5.550 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H]1C[C@](C)(O)C(=O)O1 2356400735 IJNDMZIDDKVXHR-WTIWINPGSA-N 428.613 5.249 30 1 IKEF C=C(C)C(=C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356485599 MKWMTIOECBKZQA-UXHGLCPDSA-N 438.740 8.335 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@H]12)C(C)C 2356640781 QHFXYKPFTMVXFI-XTVSDLOASA-N 426.685 7.412 30 1 IKEF C=C(C)[C@@H]1CC[C@H]([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]23C)C(=O)O1 2356660338 JXNZJVUTMDXVNJ-ZPLJODQOSA-N 448.647 6.445 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2C1 2356751317 RHBOPTJMQZOWFF-PMXCMYAISA-N 426.685 6.958 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 2788615 NFQXSZFEIROKRM-OULYICIYSA-N 449.522 5.989 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 13489601 JRBAIZPPQGWCJN-RUZDIDTESA-N 439.906 5.185 30 1 IKEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccccc3Cc3ccccc3)cc2)S1 29489690 FCGJQYISCVKYPM-DKUDOZJNSA-N 427.525 5.068 30 1 IKEF CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(N(C)C)c2ccccc12 40934914 AMKBEWIJKOTSFP-FLFQWRMESA-N 427.639 5.824 30 1 IKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCCCC3)c2)ccc2[nH]ccc12 49109372 VKWRGMLRFOFLFQ-CMDGGOBGSA-N 447.586 6.643 30 1 IKEF CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1 66097620 BIEAORVOZZBQGI-UHFFFAOYSA-N 447.582 5.363 30 1 IKEF CC(C)=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@]23C)C(C)(C)[C@@H]2CC[C@H]4O2)C1=O 73274673 PYGRZYXAMLFMOS-IBMFSSKUSA-N 434.664 7.349 30 1 IKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1 82158891 ZEXWCZSFSPZQIO-UHFFFAOYSA-N 439.563 5.056 30 1 IKEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c(OC)cccc2OC)cc1 95608410 WSGQCYRBKWRLAD-FOCLMDBBSA-N 425.484 5.824 30 1 IKEF C[C@@H]1CN[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=C(O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H](O)C1 238736782 KKBXQLZWMCRLTO-DGDRLUPGSA-N 429.645 5.015 30 1 IKEF CCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC 238765503 NFYUMJKUNMQBQS-ACCUITESSA-N 448.864 12.505 30 1 IKEF Cc1c(Cl)cccc1N=C(S)N=Nc1c(O)n(CN2CCOCC2)c2ccccc12 253916466 BEXDEKNUIONNCY-UHFFFAOYSA-N 443.960 5.300 30 1 IKEF [N-]=[N+]=Nc1cccc(CNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)c1 618011812 ULJQRPYOCWTOHW-UHFFFAOYSA-N 440.526 6.674 30 1 IKEF Fc1ccc(OC(F)(F)F)cc1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952209 GWNVIXJEKXRDIK-GOSISDBHSA-N 449.366 5.484 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]12/C(=C1\CC(=O)c3ccccc31)C(=O)c1ccccc12 963228652 MIWPLPDVKNZTFD-NIESXLHPSA-N 433.551 5.823 30 1 IKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccccc1C#N)C1CC1 963904093 ONQKMWVHMMEWBS-ZBLYBZFDSA-N 446.547 5.157 30 1 IKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OCC4OCCO4)[C@@](C)(CC[C@@H]21)C3 1857575401 IEXSZLJRHMJSOG-YKTFEVBJSA-N 447.616 5.098 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 1857643206 LAMBXGCMAYENLT-RKVKURJASA-N 441.656 7.235 30 1 IKEF O=C1C=C(OCCCCCCCCCCCCC[n+]2cccc3ccccc32)C=CC1=CO 1857760709 RKVNHGLBBQYJOL-UHFFFAOYSA-O 448.627 6.900 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356356050 KIILAFJJEYEVJN-MHAHTFGDSA-N 438.652 6.655 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(=O)C(C)=CC)[C@H]1CCC(C)=CCO 2356438338 BPGDTGZEHASUTP-DKJSDLLJSA-N 446.628 5.535 30 1 IKEF CC1(C)CCC2=C(C1)C1=C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O 2356467209 HJUJEWRJLMDXJR-JKTFRLMHSA-N 440.668 5.993 30 1 IKEF C[C@H](CC=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C 2356569797 SBWOSFBOAAMLIS-DALUDKKCSA-N 440.756 8.703 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C([C@H](O)C[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3=O)C(C)C 2356638549 IWSQIMKLMWQADE-HMIRFXNYSA-N 428.657 5.849 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c([C@@H](O)c3ccc(Cl)cc3)c2c1 13859742 RWRNVILTVFTZNU-NDEPHWFRSA-N 434.926 6.880 30 1 IKEF C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC)cc(OC(C)=O)c2O1 38300181 POVABWBULHETFW-KNYXRDEQSA-N 442.552 5.873 30 1 IKEF biogenic CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49771212 AAPWPJPYGFXASA-YXRHCOCTSA-N 430.677 5.647 30 1 IKEF O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cc(Cl)ccc2Cl)cc1 72178773 YYMFXNAHJSRKMJ-KGVSQERTSA-N 449.337 6.654 30 1 IKEF CC1=C(/C(O)=N/c2cccnc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(O)CCCC2=N1 103931191 KIICMNSOJRRPKC-HXUWFJFHSA-N 427.426 6.197 30 1 IKEF CCCCCCCCCCCCCCCCSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 169332063 BLCGMINCWZXJSA-UHFFFAOYSA-N 438.634 8.218 30 1 IKEF C=C1C(=O)CC[C@H]2[C@@H]3CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@]12C=O 238751508 OPYWCXLRJCSBGG-JFLDDPAKSA-N 438.696 7.556 30 1 IKEF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccc(C#N)cc2[nH]1 587073206 GTSHEOYAYYLOQR-DEOSSOPVSA-N 436.943 5.557 30 1 IKEF Fc1cccc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc12 587110221 PFNMIWAOAVDKHT-UHFFFAOYSA-N 440.318 7.199 30 1 IKEF N#CC[C@]1(c2c[nH]c3cc(Cl)ccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336387 YFTPVOQLKSVJTC-ILBGXUMGSA-N 446.865 5.834 30 1 IKEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447065 KTJIUHJQWGONPP-JXGODEHRSA-N 446.587 5.713 30 1 IKEF N#Cc1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cc1 587570830 JOQUZQMQGDUFJD-IGKIAQTJSA-N 435.435 5.759 30 1 IKEF CCCCCCCCc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587600280 ALCHRRDDXXJJKI-GGXMVOPNSA-N 444.571 7.172 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587735998 XUEYSKTVTUOEST-CDAGZNHASA-N 443.360 5.734 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cc(C(F)(F)F)ccc12 587891675 LTAVZGYWTMAFTC-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(C)nc(C)cc2[nH]1 587958129 AQJNARUGROSORA-QXMHVHEDSA-N 439.732 9.325 30 1 IKEF CC(C)(C)C1=CC(=O)[C@]2(C(C(C)(C)C)=C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962697827 IDDNYRHAHKCAND-WXTAPIANSA-N 427.629 5.912 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)[C@H]1CC[C@@H](C(=O)O)C1 963188878 BFLIFGFBHVBPOO-SYBYNBCQSA-N 436.555 5.554 30 1 IKEF COc1cccc(N)c1[C@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963207415 QFBJIIMNIDYEQF-URXFXBBRSA-N 437.465 5.206 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H]2CC[C@H](C(C)(C)O)O2)C[C@@H](O)C[C@H]1O 1772585868 DDIWZQGTNVZJGO-WKBHYAOGSA-N 444.656 5.082 30 1 IKEF CCCN(CCC)c1ccc2c(N(CCC)CCC)c(C#N)c3nc4ccccc4n3c2c1 1772592818 UIXZRBWVTGVJDC-UHFFFAOYSA-N 441.623 6.765 30 1 IKEF C[C@](O)(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857601955 YMADIQIWOLZICQ-KRWDZBQOSA-N 448.388 5.078 30 1 IKEF CCCCCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc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in-man CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)CO[C@H](C)C(=O)O 95618212 KOLAFJFESDNVMY-WTKPUWKFSA-N 428.610 5.418 30 1 IKEF endogenous,in-man C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1 96272592 LCOGQNKEXGKTDQ-FOKLQQMPSA-N 427.938 6.213 30 1 IKEF COc1ccc([C@@H]2Cc3ccccc3[C@H](C3=C(O)O[C@](C)(c4ccccc4)CC3=O)C2)cc1 101018494 HZUHMPFCTIWWHP-HWOONTJSSA-N 440.539 6.183 30 1 IKEF N#Cc1cccc2c1ccn2-c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1 114592907 MCWMUAVYVHSZLR-UHFFFAOYSA-N 448.457 5.594 30 1 IKEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@]4(C(=O)c5ccccc5)C[C@@]5(C)CC[C@](C[C@@H]2C1(C)C)(C4=O)[C@@]53OC 195487847 XGZLYAPXEPJJMW-URGHQRMOSA-N 446.587 5.211 30 1 IKEF C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 255210834 FVWJYYTZTCVBKE-AWAYFOITSA-N 442.728 6.997 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 255219835 IMUOIZMPQYDUCI-RTKFOIECSA-N 444.700 6.175 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]21C 257546299 SUMUIPKPDFCHLW-XPRAATSESA-N 442.728 6.997 30 1 IKEF endogenous,in-man CCCc1cc(/C=C/C(=O)c2ccco2)cc(/C=N/c2nc(C(=O)OCC)cs2)c1O 473086086 GUYKVHZWCVGHRR-MBHWWHQHSA-N 438.505 5.218 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2Br)N1 587675267 AMWHGKCZPXXFPY-ADLMAVQZSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587819734 MWCWXUYCOIMXFM-FVFQAYNVSA-N 438.340 5.813 30 1 IKEF CCCCCCC[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587833620 OREFYBRLEVLXAE-WAIKUNEKSA-N 434.393 6.432 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2F)cc1 587893982 NHJJMBJIXMVCRW-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(OCc2ccccn2)c1 963193083 KBICEHFWFPCWNL-FQLXRVMXSA-N 431.539 5.873 30 1 IKEF CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O 1857771608 QPZBXTBMCZMGAR-XLVZBRSZSA-N 443.603 8.086 30 1 IKEF CCCCCCC=CC[C@H](CCC[C@H](CCc1ccccc1)CC(=O)O)CCC(C)C 2356365483 MTZGAGHRRROZFS-VSGBNLITSA-N 428.701 8.850 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(CCC(C)=CC[C@H]1OC(=O)C=C1CO)COC(C)=O 2356441429 QNRWFUMAJPIGRH-PCZSWYTASA-N 444.612 5.289 30 1 IKEF CC(C)=CCc1ccc2cc3c(c(O)c2c1O)C(=O)C=C(O)C3(CC=C(C)C)CC=C(C)C 2356615474 HMFFLUTZJWXRPI-UHFFFAOYSA-N 446.587 7.348 30 1 IKEF C=C1[C@H]2CC(=O)C3=C4[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O 2356807800 YDVRCUOKZXFAMX-ZYOWONCJSA-N 442.684 6.095 30 1 IKEF Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2C#Cc2cncn2C)c1 36388954 CINQGHCJYCAIER-UHFFFAOYSA-N 432.479 5.937 30 3 IKEF CCOC(=O)c1cn2ncc(C#N)c(NCc3ccc(Oc4ccccc4)cc3)c2c1C 28569382 QZGMBBYNWKYLKC-UHFFFAOYSA-N 426.476 5.096 30 1 IKEF CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)N(CC)CC 49777223 IEUKCJOXQJAGMP-MHZLTWQESA-N 446.720 8.221 30 1 IKEF C=CCN(C)c1nc(NCc2cccc(Cl)c2Cl)nc(Oc2ccc(OC)cc2)n1 82066308 BLWLJJRZQOLACI-UHFFFAOYSA-N 446.338 5.214 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H](O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O 85847008 XTNDEUGOLGGYFA-PCWSKORASA-N 440.624 5.878 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC 86046428 LBAIIYXJLFVTRA-UHFFFAOYSA-N 436.765 9.917 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/OCC2CCCCC2)[C@]13C(=O)O 100990839 WHRMLJPTTVTFKA-FIRJSDJISA-N 441.612 5.494 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 103995920 JCPXSZYXWJDYQT-PYELIRLRSA-N 445.515 5.570 30 1 IKEF COc1cc(NC(=O)N2C=CC(=O)C[C@@H]2c2ccccc2)c(Br)cc1Cl 115235577 HITPFNMFYXZYGA-QGZVFWFLSA-N 435.705 5.173 30 1 IKEF C[C@]12CC[C@H]3[C@@H](C[C@@H](c4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1 141057718 IWSWMVLTXZISIS-JHXMRHGWSA-N 441.590 7.140 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N[C@@H]1CC(C)(C)CC(=O)[C@H]1[C@@H]2c1ccc(-c2ccccc2)cc1 299861226 HXCJLKABZGNIFW-NYMACZPPSA-N 427.588 6.058 30 1 IKEF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(Cl)nc(C#N)c4[nH]3)c(Cl)cc12 587078621 XPQCHQPRODJWHB-SNVBAGLBSA-N 443.290 5.335 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)CC2=O 587492289 BTGLMFYJAQMEIF-DEOSSOPVSA-N 437.948 6.035 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576591 HMELLDAKRCTMMZ-RPLLCQBOSA-N 431.532 6.192 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc(C#N)cc3)cc2)N1 587744118 YUPBAACKFQTYCX-QKFKETGDSA-N 437.312 5.876 30 1 IKEF CCc1cccc2c([C@@]3(CC#N)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12 587804027 QSLFPEYBKQRFNU-WHEQGISXSA-N 426.333 5.323 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2csc(Cl)n2)cc1 587897700 PRVHMPZAYOZROE-UHFFFAOYSA-N 435.763 5.481 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(C)c(Br)cc(Br)c1O 587899635 GYWPJEFTSLUUEO-UHFFFAOYSA-N 430.523 5.287 30 1 IKEF CC(C)CN(Cc1ccc(N[C@H]2CC[C@@H](C#N)CC2)cc1)S(=O)(=O)Cc1ccccc1 1772600671 RSNKANHWTPJWSD-PEPAQOBHSA-N 439.625 5.169 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356384269 NNWAYAOFBKDQIA-NXZLSZJASA-N 438.696 7.290 30 1 IKEF CC(C)[C@]12CC[C@@H]3[C@]4(C)CC[C@H]5[C@](C)(CC[C@H]6C(C)(C)CCC[C@]65C)[C@@]4(C)CC[C@@]31O2 2356459210 CJXHILZQEKJJEE-NSUSIKIUSA-N 426.729 8.409 30 1 IKEF CCCCCC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356731057 XDVHIXRJLWUKRR-HQVKWLFLSA-N 440.624 6.136 30 1 IKEF C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(OC)cc1 31910590 YLGBAOKSBBISOC-UHFFFAOYSA-N 447.460 5.964 30 1 IKEF C=CCN1C(=O)CC[C@@]2(C)[C@@H]1C[C@H](C)[C@H]1[C@@H]3CC[C@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]12 36189471 UKZQKDJVXGRIRE-BULIYUMNSA-N 441.744 7.731 30 1 IKEF CCCCCCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 43574666 DGBAVIJKWSEQGF-UHFFFAOYSA-N 425.554 5.746 30 1 IKEF COc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 64527613 WHMGLPLRIXXSOB-HYARGMPZSA-N 429.368 7.159 30 1 IKEF N#Cc1c(OCc2ccccc2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1 95589782 ONYCLHQTWLSTKK-UHFFFAOYSA-N 443.959 6.540 30 1 IKEF CCOC(=O)C1=C(c2ccsc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101141119 AVQMMWKPEULFDO-IMVLJIQESA-N 447.556 5.068 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169302363 XEEOFGDMYYXUMT-OXZYVWHJSA-N 425.613 5.012 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2cccnc2c2ccccc12 169339235 JKVJRLQHRUOPOY-NDEPHWFRSA-N 434.668 7.664 30 1 IKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587089932 GALLUUANNKVBGU-UHFFFAOYSA-N 438.253 5.584 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)(c1ccc(CC#N)s1)CC2=O 587492137 AXJBKNAUEDLTMR-VWLOTQADSA-N 433.529 5.390 30 1 IKEF COc1ccc([C@H](C#N)[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1 587697789 UJFMENYSGPDMQQ-XITNVPRNSA-N 437.740 5.307 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccc(C(=O)O)cc2)c1 587882300 TXXSKHIKOCJDLL-UHFFFAOYSA-N 438.310 5.069 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]2(CC#N)c1cc(C)n(CCc2ccccc2)c1C 963256539 DHLAEOOMRIVSDK-AREMUKBSSA-N 433.983 5.313 30 1 IKEF N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(F)cc2)on1 1772603727 MDLCFQWEWIRBRR-JVWAILMASA-N 436.752 5.327 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C[C@H](C)CCC(=O)C1=C(O)[C@H]([C@@H](O)c2ccccc2)NC1=O 2356325121 MRETWXDTCCOEHE-PUBYQZPFSA-N 441.612 5.425 30 1 IKEF CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C 2356409685 PXFPSLRSGJGOPC-WYKJCETGSA-N 428.701 7.012 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]5(C)C(=O)O[C@@H]5CC[C@@]34C)[C@H]12 2356651443 NSMXRZALRASABN-RXOQQKBNSA-N 438.696 7.569 30 1 IKEF CCN1CC[C@@](O)(/C=C/c2ccc(C(C)C)cc2)[C@@H](C(=O)/C=C/c2ccc(C(C)C)cc2)C1 31895249 WZLWYHADODLHEK-UYDYHZRLSA-N 445.647 6.302 30 3 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 25989221 QPTWRYOQVNBAPE-SZHWXMEKSA-N 430.673 5.951 30 1 IKEF O=C(Cc1ccc(OCc2ccccc2)cc1)N[C@@H](CS)Cc1cccc2ccccc12 27713383 AOMYJTXXSAJBQA-RUZDIDTESA-N 441.596 5.619 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCC[N+](C)(C)C)C1 38157332 ISNWTVUKEYBPQS-IZLXSDGUSA-N 440.777 7.766 30 1 IKEF Cc1ccc(S/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Br)cc2)cc1 64532013 XFYGRDFOKVWTOJ-OEAKJJBVSA-N 448.385 7.255 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2ccccc12 100690906 WGOLALOXHFJRPP-SSEXGKCCSA-N 433.680 8.269 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCC 136748209 HSORUTIZNHMFGI-SSEXGKCCSA-N 438.825 10.920 30 1 IKEF COCc1cc(C)nc(/N=N/Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N 169688587 UCCSIWSRMBDVCJ-WJTDDFOZSA-N 425.832 5.514 30 1 IKEF C=C(CC/C=C(/C)CC/C=C(/CCC=C(C)C)C(=O)O)[C@H](O)CC1=CC(=O)C=C(C)C1=O 238786086 YVIDBLJNDNIELA-UBILNAEESA-N 440.580 5.582 30 1 IKEF CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253856457 ZDMOPYDSEMQQQO-PGIUBWFUSA-N 448.651 5.838 30 1 IKEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O 255209487 FMMTXAYCCGIFHN-POAQOIFOSA-N 426.641 5.865 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)C(=O)C=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 255221807 JTWWGTAUNWXXCI-RBRVKDLASA-N 440.712 7.204 30 1 IKEF CC(C)[C@@H](C)C[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257512814 PKESXWKAOMUZDM-DDUHDZDKSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CCCC[C@H](CC)CNCCCO/N=C(\c1ccc(OC)cc1)c1cccc2ccccc12 299819812 DLKIVPDCDIXFEY-XZYGTMOUSA-N 446.635 6.814 30 1 IKEF N#Cc1cccc(Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1 587886789 YSFRWPGKQTVSQZ-UHFFFAOYSA-N 434.326 5.319 30 1 IKEF N#Cc1cc(Br)c2[nH]c(CCCCCCCCCCCCC(=O)O)nc2c1 587956916 LZQQVZHUMLFNQH-UHFFFAOYSA-N 434.378 6.115 30 1 IKEF Cn1cccc1CN1CCc2sccc2[C@@]1(CCCCC#N)c1cccnc1Cl 962377721 XSDAUUGHMOSNTM-QHCPKHFHSA-N 425.001 5.521 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]12C=CC(=Nc1ccc(N(C)C)cc1)c1ccccc12 963241551 MVUSNJYVEYYILD-YKGWIAGDSA-N 435.615 6.343 30 1 IKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(CC#N)CC1(F)F 1772639371 NHNMQNQEVKYHBC-KOAGRVHNSA-N 447.485 5.386 30 1 IKEF COc1cccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)c(OC)c2)c1 1857771971 WDPYLHFKRCKKIN-HBKPYOMSSA-N 440.499 5.323 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H](OC(C)=O)C(=CCOC(C)=O)COC(C)=O 2356380091 QZVBOHJQUQFCGN-WBWIRDAKSA-N 448.600 5.160 30 1 IKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O 2356567194 LWSFRBCBNLKKFV-VANOLPJZSA-N 427.629 5.602 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1Cc1c(C)ccc2c1C(=O)C(O)=C(C)C2=O 2356593018 UTTDRYQLKRWJQS-LQBPYSJUSA-N 436.548 5.612 30 1 IKEF CC(=O)C1=C2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@]3(C)CC[C@]2(C)CC1=O 2356605453 HFYWMHYYAAQGEB-YYHMVLSKSA-N 440.668 6.281 30 1 IKEF 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c1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1 13487764 AEQYLFBWYJQSDJ-UHFFFAOYSA-N 432.351 5.404 30 1 IKEF C/C(=N\O[C@@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557803 SUEULEVZLWHJSS-QICHVEDASA-N 446.547 5.782 30 1 IKEF C[C@H](CCCCC(=O)N(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807950 QFDPBMPFECRBTF-HSCCXWHYSA-N 433.633 5.005 30 1 IKEF Cc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1C 68573790 YIQYJZOWNCTIOS-SNVBAGLBSA-N 433.217 5.277 30 1 IKEF biogenic CC1(C)CC=C(C#Cc2ccccc2)c2ccc(C3=NO[C@@H](c4ccc(C(=O)O)cc4)C3)cc21 71296160 RQTNUVXKIAJZSF-MUUNZHRXSA-N 447.534 6.367 30 1 IKEF CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1 82157951 MOHIJRVUFNKNRH-UHFFFAOYSA-N 442.666 5.077 30 1 IKEF CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590044 HITOYGLMAFIRNI-JCKUYFFHSA-O 426.662 6.464 30 1 IKEF endogenous,in-man CCCCC[C@]1(CC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 85628495 LLTJCIXXQOLQCK-LNIWHUFPSA-N 444.612 5.406 30 1 IKEF biogenic,in-vitro CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C4CCC4)cc3n2C2CCC2)nc1 96907047 YYCXZDLUKHOIMS-UHFFFAOYSA-N 448.592 5.254 30 1 IKEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCC[18F])ccc5C4)CC3)c2c1 101621092 OIJZGDHTGREJNF-KLJCYHEISA-N 430.558 5.862 30 1 IKEF C/C(=N\NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccn1 169320553 GPGPNERJRDQMNN-MWAVMZGNSA-N 436.584 5.262 30 1 IKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(F)cc1 221036059 HEMZNHBMLFFXHC-UHFFFAOYSA-N 441.591 5.846 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238730744 NHRGPUXNGZHCRE-CATPYWJGSA-N 426.641 6.828 30 1 IKEF CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253637056 YMQRRHUFVPWJAP-NYBRZFSLSA-N 428.661 5.232 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N[C@@H]1CC(C)(C)CC(=O)[C@H]1[C@H]2c1ccc(-c2ccccc2)cc1 299861227 HXCJLKABZGNIFW-QGDZQMKYSA-N 427.588 6.058 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2c1ccc2c(O)nc(O)nc2n1 587561504 IVWMDUMAWYJKPO-RKHVREKKSA-N 433.552 5.052 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OCC 587593415 CTOBJRIFAVBVPF-ATIYNZHBSA-N 432.472 5.231 30 1 IKEF C=C1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]1CCC(O)=CC(C)=O 2356343060 LAWKPPMBEOJCIZ-XXCXBFEJSA-N 430.629 6.554 30 1 IKEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C(=O)C[C@@]3(C)CC[C@@]12C 2356561649 FCBRAXAROWCYEP-DQFSRPGKSA-N 438.696 7.556 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356657271 AENJXYQUUKMTKX-LTSMMKNASA-N 426.685 7.124 30 1 IKEF CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1 2356690485 YSSYRCSUIQKJPD-MAZNYJEYSA-N 444.700 7.651 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)C[C@@H](O)C=C(C)CCC=C(C)C(=O)CCC(C)C)c1 2356793504 HHXFOJCADMYKTR-VWLOTQADSA-N 442.640 6.627 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c(C(=O)C=Cc2ccc(O)cc2O)c1O 2356807469 XTZYJLVFEXTZIZ-GOSISDBHSA-N 438.520 5.505 30 1 IKEF C=CC[C@@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@@H]1c1ccc(OC)cc1 597182 NNPLWRUDJVFIJN-VQTJNVASSA-N 446.513 5.141 30 1 IKEF CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21 3834066 FBJUMKRFTWRRAE-LYBHJNIJSA-N 430.342 5.723 30 1 IKEF Cc1ccc([C@H](C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)C(C)C)cc1 29391344 JKMSDGXSNFPBBL-AREMUKBSSA-N 431.624 5.107 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC)C(C)(C)[C@@H]3CC[C@]21C 34477094 VBOAMYJQVMPLOK-UDSKGMQTSA-N 440.756 8.679 30 1 IKEF COCC[C@@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl 36286368 DIFWLIKHISATKJ-LPHOPBHVSA-N 449.330 5.324 30 1 IKEF CCCCCCn1cc(COc2ccc(C(=O)/C=C/c3ccc(C(C)C)cc3)c(O)c2)nn1 84690085 UYWNFVBGQOAKTI-XNTDXEJSSA-N 447.579 6.163 30 1 IKEF C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2C1CCCCC1 84711482 FSWPAYGVZRYURU-VULFUBBASA-N 425.989 5.419 30 1 IKEF C=CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21 95577668 KQHRXHIZWNAAIR-UHFFFAOYSA-N 440.330 5.834 30 1 IKEF COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)C/C(=N\OCc3ccccc3)[C@H]2C)cc1 169295665 KSWGDPWSHNQZOJ-LCSSCNDKSA-N 430.548 5.688 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@@](C)(O)[C@H](C)CO 238759107 HOAHUGFGTSIPSG-VAATZCQFSA-N 428.657 5.728 30 1 IKEF C=CCSc1ncc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)n1Cc1ccccc1 587490541 HPADQEYEEPMKNK-QHCPKHFHSA-N 434.561 5.574 30 1 IKEF Cc1cc(Cl)cc2c(C(=O)c3ccccc3)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587624534 OBLUTUXVVSZNHJ-UHFFFAOYSA-N 437.742 6.650 30 1 IKEF N#Cc1c(-c2cccc(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626427 SRDGIJBKDLEEHY-UHFFFAOYSA-N 433.149 6.507 30 1 IKEF CCOC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587898673 KORKTSNWLCVQML-UHFFFAOYSA-N 446.355 5.095 30 1 IKEF CO/N=C/C1=CC[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC1=O 1857628611 WLSPVBKPGUMQFU-URVYQERSSA-N 443.584 5.012 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]21 2356473518 HTNJIJNQTWONSZ-KAXRHBGTSA-N 428.701 6.606 30 1 IKEF C#C[C@@H](O)C=CCCCCCC#CCC=CCCCCCCCCCC=CC#CC(=O)O 2356795835 MMXIWKJPNKSUOU-MUUNZHRXSA-N 436.636 6.592 30 1 IKEF CCC/C=C/C(Br)=C\[C@H](O)CCCCCC/C=C/C#CC#CCCC(=O)O 13379841 OPRGCPSNLIJMIG-SSMHILPISA-N 435.402 5.751 30 1 IKEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3csc(C4(O)CCOCC4)n3)cc2c1 13606262 DKFAORJTGGBEFO-UHFFFAOYSA-N 432.501 5.005 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1O[C@@]1(C)CCC=C(C)C 15195252 ZBGRMKZSJNJFTN-SVOBQUTNSA-N 426.729 9.816 30 1 IKEF C/C(=C\CC/C=C(\C)CCC[C@@H](C)CC[C@@H]1O[C@@H]1C)CC/C=C(\C)C(=O)CCC(C)C 26248279 YFCULAISKYBFQP-KYUPMWRYSA-N 430.717 8.765 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27203049 AIIXYCDTEGICEE-BHPHDZIUSA-N 439.603 5.204 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC/C=C/C(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 102194800 SFWPJGMGUWDJCE-NLCTUAMCSA-N 440.668 6.181 30 1 IKEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc(C(O)(c2ccccc2)c2ccccc2)c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n1c(-c2ccccc2)cs/c1=N\c1sc2c(c1C(=O)OC(C)C)CCCC2 653833329 CSLGDGGTXWIJGV-IZHYLOQSSA-N 438.618 6.141 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)[C@H]1CC[C@@H](C(=O)O)C1 963188876 BFLIFGFBHVBPOO-HCHOVMBPSA-N 436.555 5.554 30 1 IKEF CNC[C@H](CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1)CCCC(C)C 2356362566 CRLMJWIVLAYVQR-JOCHJYFZSA-N 431.617 5.555 30 1 IKEF CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1cccc(C#N)c1 2356366633 NFSKIVLSTIHGFR-RCZVLFRGSA-N 435.612 6.697 30 1 IKEF C[C@@H](COc1ccccc1C#N)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198904709 UWHFAAUUZJYICP-HSZRJFAPSA-N 440.587 5.221 30 3 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 13652057 QPTWRYOQVNBAPE-CDWKIFFASA-N 430.673 5.951 30 1 IKEF Cc1cc(NC(=O)[C@@H](CC2CCCCC2)Nc2ccc(C#N)c3ccccc23)ccc1F 45302357 MLYFHXFFYDBELB-AREMUKBSSA-N 429.539 6.549 30 1 IKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(N(C)C)cc2)cc1 45350124 MGRUGHQGISURAQ-HZHRSRAPSA-N 447.531 5.211 30 1 IKEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1)NO 59277378 SPSNHBHRPVEENR-YNAMZBFMSA-N 436.527 5.114 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 70454341 XWMMEBCFHUKHEX-DAKYOOPOSA-N 426.729 8.025 30 1 IKEF biogenic,in-vitro C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137587779 MNIVAEKDEDQBEP-GDDJFQTCSA-N 428.701 6.916 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1O[C@]12c1cc2c3c(cccc3n1)CC2 587216174 VDBUXSGIWBEKQD-NVTRGHBMSA-N 439.599 6.069 30 1 IKEF O=C1c2ccc(O)cc2O[C@](C#Cc2ccccc2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587352142 IJQMFEFVXCDJGP-XRKRLSELSA-N 434.466 5.837 30 1 IKEF N#Cc1ccc(-c2sccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587612080 ISVHLQSRTGVUSQ-XUZZJYLKSA-N 425.465 5.695 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708174 ZPQBAEOQWBQMSE-VGDKGRGNSA-N 442.172 5.346 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2Oc2ccccc2C#N)N1 587735024 UMJQHICKLCLXJX-LFVRLGFBSA-N 437.312 5.876 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)c(F)c(C(F)(F)F)c1 587892486 INRFIXCKCLOXHP-UHFFFAOYSA-N 436.207 5.195 30 1 IKEF 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443.418 6.729 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255210841 FVWJYYTZTCVBKE-JRYMWQMJSA-N 442.728 6.997 30 1 IKEF CCCCCCCCOc1cc2nc([C@H](N)c3ccsc3)[nH]c2cc1Br 587026481 YJRGONWMFWWVQW-LJQANCHMSA-N 436.419 6.174 30 1 IKEF Fc1c(F)c(F)c(/C=C\c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(F)c1F 587135146 UEMPTCFAFPDNNC-UPHRSURJSA-N 429.217 5.478 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356450608 BJALYGAREJSWPE-MXCUUPBYSA-N 426.641 6.684 30 1 IKEF CC(C)C1=CC2=CC=C3C(C)(C)[C@H](OC(=O)C=Cc4ccccc4)CC[C@]3(C)C2=C(O)C1=O 2356510491 BLUKSJXOPCHNNT-BTYSJIOQSA-N 444.571 6.282 30 1 IKEF COc1cc(O)c2c(c1C=C1Oc3cc(O)ccc3C1=O)C=C[C@](C)(CCC=C(C)C)O2 2356624843 QGYGOJZKDBQMAT-SANMLTNESA-N 434.488 5.633 30 1 IKEF COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 13489575 QQZYKSKGVSDVOW-HHHXNRCGSA-N 434.499 5.145 30 1 IKEF CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 14140967 BHKGHKHKDXVQJF-ACSYHNTCSA-N 430.522 6.696 30 1 IKEF biogenic CCCCCCCC/C=C\CCCCCCC/C(=N/N(C)C)c1nc2ncccc2o1 34803412 XDIRYLRNCHWZHT-MHRJFKJISA-N 426.649 7.526 30 1 IKEF CCCCCCCCCCOc1ccc([C@@H](O)c2ccc(C(=O)O)cc2)cc1CC(=O)O 43300539 KUGLJEVUJXPHSO-VWLOTQADSA-N 442.552 5.613 30 1 IKEF N#Cc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1 66252571 HANYXYFEWFQZFU-SANMLTNESA-N 440.591 6.145 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 95913785 RHBOPTJMQZOWFF-TXDRVBISSA-N 426.685 6.958 30 1 IKEF biogenic,in-vitro Cc1cc([N+](=O)[O-])ccc1O/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 169302525 CXXQPGGFVOBNMP-PVGSUHDKSA-N 440.584 6.042 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 256367731 AJBZENLMTKDAEK-MPFOXIHGSA-N 442.728 6.996 30 1 IKEF C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OCC=C)c1 587599387 XCXZVKXPEPFZNF-OZXSUGGESA-N 430.456 5.225 30 1 IKEF Cc1cc(OCc2ccccc2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878830 VRHZMCRVNBIMEM-UHFFFAOYSA-N 438.354 5.591 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(Cl)cnc2[nH]1 587960689 QMYHPVJADXGZAT-KTKRTIGZSA-N 446.123 9.362 30 1 IKEF COc1ccc2c(c1)CC[C@H](C[C@H]1C=CN(Cc3ccc(Cl)cc3)C=C1C(C)=O)C2=O 1857636268 CEKKZIPGBWGHEP-NHCUHLMSSA-N 435.951 5.602 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C)cc4C)cn3c2)cc1 1911574864 CSYVYBZYXYXJAF-HSZRJFAPSA-N 438.527 5.779 30 1 IKEF CC[C@@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C23CCC(CC2)O3)cn(O)c1=O 2356472745 HJCSSOXITDMEEP-YUJCJMFOSA-N 441.568 5.273 30 1 IKEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)OC(C)=O)C[C@H]1C(=C)C 2356475950 WHPKAGYSWFKKCU-MDLKPKIOSA-N 448.600 5.323 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCCCC[C@@H]1CC(=O)C=C(C)O1 2356535981 DCWXKWMWPSIAIY-GDLZYMKVSA-N 432.733 9.626 30 1 IKEF CCCCN1C2=CC=C(Cl)C[C@@H]2C(=O)C2=C1C[C@H](c1ccc(C(F)(F)F)cc1)CC2=O 27090138 AFCXQLRBKIGVGI-YJBOKZPZSA-N 449.900 6.117 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 34292987 STHRNDDZYFUIDO-IDFRULMQSA-N 440.712 7.348 30 1 IKEF in-man CCCCCC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(F)cc1 40391061 PCXNYWAVQSJHLB-YJCIFMPKSA-N 427.545 5.866 30 1 IKEF O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO 45392015 DGORACVWOLFYBN-UHFFFAOYSA-N 432.883 5.001 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CC(C)(C)O)C[C@H]1O 58563986 YZQOCTWZVWCKEE-FNNHOJDZSA-N 430.673 5.951 30 1 IKEF COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1 96903177 ZFHATFITEXXCIG-YTIACTDOSA-N 444.575 5.934 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777636 STHRNDDZYFUIDO-NGXOMDRBSA-N 440.712 7.348 30 1 IKEF endogenous,in-man CCC(=O)OCC(=O)[C@@]1(C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C 118933993 IYRCKWKZCNZKJU-FPEQOGQESA-N 430.560 5.161 30 1 IKEF COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1 169297369 ZFHATFITEXXCIG-DXBSEXLMSA-N 444.575 5.934 30 1 IKEF CC1=C[C@@H]2/C=C/C[C@H](C)CCCC/C=C/C(=O)[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 238759415 ILSZZTCTDIUCOJ-MSFMWQFASA-N 431.620 5.824 30 1 IKEF N#Cc1cc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2cc1C(F)(F)F 587030756 HYEAXCDVGARPIN-UHFFFAOYSA-N 437.244 5.680 30 1 IKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H](c3cc4c5c(cccc5n3)CC4)CC[C@H]12 587215626 KKQVEQSNSXCALS-KAZWDFRDSA-N 441.615 5.920 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587772112 NMPPZFWIIIRRFV-XMHCIUCPSA-N 438.300 5.271 30 1 IKEF CCCCO[C@H](COC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884117 FYVUZYLYKANKSM-HSZRJFAPSA-N 448.390 5.208 30 1 IKEF CC(C)(C)C(=O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884529 MCWPFZFMOHTNJN-UHFFFAOYSA-N 430.375 5.252 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)/C=C/c2ccccc2)cc1 587884573 NHUCSYUHGXYZKP-XNTDXEJSSA-N 448.349 5.600 30 1 IKEF COc1cc2c(cc1OC)[C@](C1CCCC1)([C@@H](C#N)c1ccccc1)NCC21CCOCC1 963192058 QAERSHRUPNDJAO-RBJSKKJNSA-N 446.591 5.048 30 1 IKEF C=CCc1c(O)cccc1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903707 FAVWYUKDIGQSKH-HOYKHHGWSA-N 437.536 5.155 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356337933 IEUYPKKOHSWZRJ-XYCKNJTJSA-N 438.740 8.335 30 1 IKEF CC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@H](C)CCC4)C[C@@H]2CCC[C@H](C)[C@]2(C)C1 2356473127 UGDVDUDNGSZKIS-AMYHVGOHSA-N 434.620 7.948 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356614168 KAIVGEVOBNIWLR-ZIJPKHPASA-N 428.657 5.705 30 1 IKEF C/C(=N\O[C@H](c1ccc(COc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557869 QLOGQEBRCSYXFR-QMFOPCRCSA-N 432.520 5.912 30 1 IKEF CC(C)c1cc(CCCNCc2cccc(/N=C(/N)c3cccs3)c2)cc(C(C)C)c1O 26248501 HBLITAGEUJBYRA-UHFFFAOYSA-N 449.664 6.460 30 1 IKEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27078244 KNQOBWUXXIJEBX-JROUWLBMSA-N 434.592 5.456 30 1 IKEF N#Cc1ccc(NC(=S)N2CC[C@@H]3C[C@H]2c2cc(-c4ccc5c(c4)OCO5)ccc23)cc1 72104240 IXLDQQKCIYBZJD-XXBNENTESA-N 439.540 5.585 30 1 IKEF C#CCOc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1Br 82047387 XHKWHXQFROJMBL-FQEVSTJZSA-N 426.310 5.002 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@@]1(C)C(=O)C=C2C[C@@H](C)OC=C2C1=O 85932981 NOZFBBMXHIVLNO-ZBLYBZFDSA-N 446.628 6.541 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCO 86046288 HMYFTPQNKKROFX-GDLZYMKVSA-N 440.797 9.502 30 1 IKEF endogenous,in-man CO[C@@H]1Cc2c(csc2-c2ccc(C#N)cc2)C2(CCN(Cc3ccccc3)CC2)O1 95554924 VGEQWJOYCCEDNJ-DEOSSOPVSA-N 430.573 5.323 30 1 IKEF CC(C)(C)c1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1 95595332 AJNHJMAPMQYZQB-SAPNQHFASA-N 444.571 6.946 30 1 IKEF N#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1c1ncc(-c2ccccc2)s1 95666930 DPPRWQKFOLVNFD-LSQMVHIFSA-N 441.531 5.473 30 1 IKEF CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(Cl)cc1)S2 96938465 WIKHRIPKMVJKHB-AVRDEDQJSA-N 445.972 5.287 30 1 IKEF CC(=NO[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 254133184 USBHSZPRMPADOE-VWLOTQADSA-N 432.520 5.912 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O2 587381778 LOAHISYAXGWFJG-ZDUSSCGKSA-N 437.302 5.550 30 1 IKEF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](C#N)c1nc4ccccc4s1)[C@@H](C2)C3=O 587454624 ZGZSJBDCWSUZDQ-LZJCXSABSA-N 438.508 5.255 30 1 IKEF Cn1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)n1 587625365 BLSNUUBWISELEH-UHFFFAOYSA-N 429.242 5.189 30 1 IKEF C=CCOc1c(Cl)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587694649 PUVLJYMORSLOSH-MGNBDDOMSA-N 445.159 6.083 30 1 IKEF CCCCCCC[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587835909 YPSUOWQWZFUAGL-QMHKHESXSA-N 434.393 6.432 30 1 IKEF CC(C)(C)OC(=O)Nc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587874882 JIEMIDNGHQPHDT-UHFFFAOYSA-N 447.362 5.245 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(C(F)(F)F)c1Cl 587892806 NBAXYGUUASUILI-UHFFFAOYSA-N 434.672 5.570 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]2(CCc1cc(C)ccc1C)c1cccc(C#N)c1 963269917 MPZHRCCQFHKHTH-HHHXNRCGSA-N 430.979 5.859 30 1 IKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccccc1 1857619993 SEBNTEGYJGVYJW-LOSJGSFVSA-N 441.506 5.273 30 1 IKEF C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@]2(O)OC 2356350705 IOYQYPJTIDOCKK-SITCREHQSA-N 432.560 5.278 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C)C(C)C 2356586607 HSTLAAROIVLTQM-GVIQKJFXSA-N 426.685 7.076 30 1 IKEF C=C(CCC(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356648982 VXQQSAKRRWECNU-NUBPYEHHSA-N 440.712 8.126 30 1 IKEF C[C@@H]1CC[C@H]2CC3=C(CCC[C@H]4NC(=N)NC[C@H]4Cc4ccccc4)C(=O)C[C@]31C2(C)C 2356760810 OPWOMAWSCCOTBZ-UTTGWEOSSA-N 433.640 5.244 30 1 IKEF CCn1ccc(N[C@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)n1 12339905 VZRWWNZXMXCEFT-GOSISDBHSA-N 430.533 5.796 30 1 IKEF COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC 28711720 JYKHOWKARKYPEJ-YXSASFKJSA-N 447.560 5.525 30 1 IKEF CC[C@@H](C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O 40379161 CIMLTJLAJZUYBN-QOWMIWLMSA-N 426.597 5.768 30 1 IKEF O=C1C(O)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1 84725389 MRNZAJLCLJEEKB-UHFFFAOYSA-N 448.590 6.496 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4=O 85883365 FUEOKCWSAZKORQ-HANRPTGSSA-N 440.712 7.492 30 1 IKEF biogenic C=C(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 85999352 QAOOAZRWKHFUHK-DKGMKSHISA-N 428.701 8.760 30 1 IKEF biogenic C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C#N)CC3)CC2)cc1)C(F)(F)F 100418240 WOJRSKBBEWCOHE-NBCNXNJRSA-N 434.502 5.314 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119251211 QCGMIFBWAQSUQY-WVMKMEIZSA-N 426.729 8.025 30 1 IKEF in-man CC[C@H](C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2[C@H](C)CC)nc2ccccc21 215806766 WRELPCUGNHREMK-DSRYHHGSSA-N 426.564 6.624 30 1 IKEF C=C(C)[C@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255210854 FVWJYYTZTCVBKE-XKEOKXDISA-N 442.728 6.997 30 1 IKEF CCCCCCCCCC1(CCCCCCCCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446479 XOOGMKAKKSMOLQ-RUZDIDTESA-N 442.684 8.463 30 1 IKEF C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OCC=C)c1 587802491 SKPXLIAUYVILOP-FPTDNZKUSA-N 432.333 5.341 30 1 IKEF CCOC(=O)c1ccc(Oc2ccc(C=O)c(C#Cc3cc(Cl)ccc3OC)c2)cc1 587901804 TZQAVWQJNZVVFZ-UHFFFAOYSA-N 434.875 5.530 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(Cl)ccnc2[nH]1 587962524 FEBSKFKFSVDGGJ-ZIIFMGCCSA-N 428.020 6.548 30 1 IKEF C[C@]1(CC(=O)Nc2cccc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197234 SDUTUOHRVJTMCO-AHWVRZQESA-N 429.951 5.707 30 1 IKEF CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@H]2C1 2356416663 BMBYWLPZWQBCDV-JGAAIGIVSA-N 438.652 6.345 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356720433 AAWDFZLRWKPZJQ-UIQCOALESA-N 426.685 6.958 30 1 IKEF COc1cc(CC[C@H](Cc2ccccc2)O/C(S)=N/CCc2ccccc2)ccc1O 13489518 DWRJLIFHCSPSNJ-HSZRJFAPSA-N 435.589 5.490 30 1 IKEF COc1ccc([C@](C#N)(CCCNC2c3ccccc3-c3ccccc32)C(C)C)cc1OC 13556921 WSQZZMMEVYWGEL-LJAQVGFWSA-N 440.587 6.261 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1c(O)cc(O)cc1O)O2 15212536 WTIQDOKIDGQYSN-SPLOXXLWSA-N 440.492 5.012 30 1 IKEF biogenic CCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@H](O)CCC)co1 42891220 KGUNTGZQHAULDS-QPPBQGQZSA-N 448.604 6.830 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F 73129958 DORQSUNHACTGLQ-JOCHJYFZSA-N 434.433 5.391 30 1 IKEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1F 73298533 FZPKDCAKNSPUTA-GSUISMKLSA-N 438.583 5.559 30 1 IKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@@H]3C1 85543210 SCDUGZFHGHQTAA-PLKCHLDRSA-N 447.663 5.762 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)cc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c1cc2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1C(F)(F)F 587111139 OTHZHCROCQPTND-UHFFFAOYSA-N 444.272 6.544 30 1 IKEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC(C)C 587593989 JUNZZLGUGSJLGS-KCWPFWIISA-N 446.499 5.619 30 1 IKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(O)(C(F)(F)F)C(F)(F)F 587626596 XORKCRZGAQRKOL-UHFFFAOYSA-N 433.192 5.826 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587641644 NYGKMNACRGYLHM-SSDOTTSWSA-N 437.277 6.716 30 1 IKEF C=CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OCC=C)c1 587802494 SKPXLIAUYVILOP-RCDICMHDSA-N 432.333 5.341 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(CC)cc2[nH]1 587961134 RNDFWRYMEKDCEM-VAWYXSNFSA-N 438.744 9.876 30 1 IKEF COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C)cc1 653700740 URUBEIOJXOTFND-BIBNKPHBSA-N 430.592 5.572 30 1 IKEF Cc1c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n(C[C@@H]2CCCO2)c1C 963193961 SFSBPMMARRVJGW-BUAQGSAMSA-N 439.603 5.805 30 1 IKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CC#N)CC1(F)F 1772639370 NHNMQNQEVKYHBC-JZMHFXPGSA-N 447.485 5.386 30 1 IKEF CC(=C[C@H](C)[C@@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]2CC[C@@]13C)[C@@H](C)C(C)C 2356323504 BVMOANOTEXFTJU-QRFQOQRCSA-N 438.652 6.511 30 1 IKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)[C@@H]1CC[C@@H]2CCC[C@@]2(O)C1 2356373394 YYAHKFXVJRZDQN-SWHDHMNDSA-N 440.665 5.441 30 1 IKEF C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(=O)C(C)=CC)[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1 2356516664 FRQRGMRGVSQGGG-HKXOYCPOSA-N 428.569 5.652 30 1 IKEF COc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 13674263 FFRLOIAKURWWBT-UHFFFAOYSA-N 440.587 5.269 30 1 IKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2C#N)c1 13732373 FGIBVFGYWSDJPX-UHFFFAOYSA-N 433.515 5.174 30 1 IKEF N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1 14955837 GMRZSXNEOIVFAA-UHFFFAOYSA-N 438.534 6.626 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@@H](c1c(O)cccc1O)CC2=O 15212499 COKUCRXLRIRZQM-WAIKUNEKSA-N 438.520 5.610 30 1 IKEF biogenic C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1ccccn1 26020712 DUNMYNKZODHPRF-IXTUPJCFSA-N 444.531 5.222 30 1 IKEF CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 36188492 AAPWPJPYGFXASA-ORKPKNOQSA-N 430.677 5.647 30 1 IKEF CC[C@H](C(C)C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 43617527 WMIMSUWFEVELJW-QPPAMSBFSA-N 444.700 5.983 30 1 IKEF CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 45231304 VPVLKWGYDBGCBG-UHFFFAOYSA-N 427.917 5.720 30 1 IKEF COc1ccc(-c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)cn1 53313027 YWBCSPXHHZSLKR-UHFFFAOYSA-N 427.508 5.198 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5)CC[C@@]43C)[C@@H]1CC/C2=N\O 59082597 TXUUEGXZHVMHOX-PCZBPSRDSA-N 441.999 6.658 30 1 IKEF CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 85851750 TVMGQCAMNPECHD-ABNKVAORSA-N 440.712 7.658 30 1 IKEF CC(C)(C)C1=CC(=C2NO[C@H](c3ccccc3)N2c2ccccc2)C=C(C(C)(C)C)C1=O 100587886 WCAAVORRSUVHQS-AREMUKBSSA-N 428.576 6.466 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C 137552150 PPCNQVKTHHQNLT-LQAZZZFUSA-N 432.689 5.576 30 1 IKEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O 255258128 PCIZFQVDNDHRPP-GDZWAMABSA-N 428.657 5.657 30 1 IKEF Cc1ccc(S(=O)(=O)OCCCn2ccc3c(/C=C/c4ccccc4)cccc32)cc1 299839631 ZAHCTCYWUKEKPL-BUHFOSPRSA-N 431.557 5.916 30 1 IKEF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587116042 LGAZPNKEEFBMIY-UHFFFAOYSA-N 436.665 5.673 30 1 IKEF Cn1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587341569 JVHTXKQXGUMVCN-AOYPEHQESA-N 426.447 5.191 30 1 IKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)F 587634223 VAOGDQHLFPMABF-UHFFFAOYSA-N 449.166 5.977 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCC/C(=C/c3ccccc3)C2=O)N1 587823756 RJFZQJSENMTZLC-YHHKNSNOSA-N 428.345 5.616 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2cccs2)N1 587850260 DJYABRFWVKMHTR-MPBGBICISA-N 445.361 5.050 30 1 IKEF CCCCCCC[C@@]1(c2ccc(Br)cc2)NCCc2c(C(=O)O)cccc21 963133701 RYNBKTZDMREQDU-QHCPKHFHSA-N 430.386 5.897 30 1 IKEF O=C(/C=C/c1cccc(OCCCCN2CCc3ccccc3C2)c1)c1ccccc1O 1857556912 SXCBXTMLACVLPO-CCEZHUSRSA-N 427.544 5.506 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@H](NC(N)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc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c1cc(=O)c(O)co1 43641111 PTJYHICKLHSYJZ-UHFFFAOYSA-N 436.633 7.430 30 1 IKEF C=C(C)CN(CC)c1nc(N[C@H](C)CCc2ccccc2)nc(Oc2ccc(OC)cc2)n1 82066538 LBLFNDKUQRIMNO-HXUWFJFHSA-N 447.583 5.508 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[n+]1ccccc1 96915611 DLXSDYYIIXGXHI-UHFFFAOYSA-O 428.574 6.589 30 1 IKEF CCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@](=O)(O)OCCN(C)C)O1 100043751 FITYMIMXOWPDRT-NHCUHLMSSA-N 437.558 5.124 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](/C=C/C(C)C)[C@H]1OC(=O)[C@H](OC)[C@@H]1O 103625610 DUIGUGABQBIFGE-FXBNSKOKSA-N 440.621 5.113 30 1 IKEF COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(C#N)cc1)C2 473130735 LKTPOROUTWFBMT-UHFFFAOYSA-N 426.541 5.843 30 1 IKEF N#C[C@H](F)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329599 LOCPJEFGDRAFAW-QNWVGRARSA-N 425.818 5.301 30 1 IKEF CC(C)(C)c1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335637 KVILGMMWLWVMKC-SQHAQQRYSA-N 429.491 5.997 30 1 IKEF COc1ccc([C@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570031 HXRMYVVJFZNDLZ-NAKRPHOHSA-N 449.462 5.178 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]([C@H](C#N)c2ccccc2)(C(F)(F)F)N1 587703148 FVUIUBHXUNVXKD-OMPKRAJASA-N 427.239 5.187 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587708703 ZIBOTQUWBNHKSH-GPXNAGAYSA-N 444.135 5.335 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854760 GTINIWYLBVQBRK-YPMLDQLKSA-N 430.408 5.008 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@H](CC(C)C)CC(=O)/C2=C/Nc2cc(C)on2)N1 962952639 VKVXCPPWYBEIMF-LYQBALDJSA-N 446.595 5.605 30 1 IKEF N#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)cc1 1857592432 IUUMSJWGAIEPBB-UHFFFAOYSA-N 432.888 6.044 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]12C 2356417267 WJRKSWSWERNJOC-FWKMDZHZSA-N 442.728 6.996 30 1 IKEF CC[C@H](C)C(=O)C1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)CCC=C(C)C)C(=O)C(C)=C1O 2356417936 RAZPLVILXFNLJF-CPLYKCMESA-N 444.612 5.899 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2CCC=C1C 2356446049 WJJYXJMPVHUGHS-MGHDMHNCSA-N 426.729 8.886 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356450980 QFHBNLYVVLCBHK-AQFDDQGTSA-N 426.685 7.412 30 1 IKEF C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]2(C)C1 2356686590 LJCSNXYUPAISEK-GCFQAKQJSA-N 442.728 7.450 30 1 IKEF Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2c(F)c(F)c(F)c(F)c2F)cc1 253918569 VMZNBUPNEJEWDT-UHFFFAOYSA-N 440.393 5.242 30 3 IKEF COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(Cl)cc2)c2cncn2C)c1 13559202 RLZVOOZNHGISPG-AREMUKBSSA-N 443.934 5.927 30 1 IKEF O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(-c2ccccc2)c1 13734693 IGTNXKKNTHRVBZ-UHFFFAOYSA-N 429.947 5.177 30 1 IKEF CCCCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)O)cc1 43920317 RJDNQZCLSIZBAD-OCOZRVBESA-N 430.673 8.815 30 1 IKEF COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1[N+](=O)[O-] 64256519 BJCZTEUDQLRHIM-UNOMPAQXSA-N 449.459 5.053 30 1 IKEF COc1ccccc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(C)cc1 64553985 KDPKLPCQZNMHRX-HZHRSRAPSA-N 440.948 5.496 30 1 IKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1 103868982 NFHVPQLVHBRPMZ-JDSGXEOOSA-N 427.610 5.990 30 1 IKEF CCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCC 136813241 IYVAWSBBFOUAIM-CONSDPRKSA-N 436.853 12.051 30 1 IKEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587716327 ZQCXOQOIXLENCX-XCLFUZPHSA-N 442.294 6.351 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(C(C)(C)C)[nH]c3ccc(C#N)cc23)N1 587791968 NLAKMKRXOVZDIT-LAJNKCICSA-N 440.360 5.862 30 1 IKEF C=CCOc1ccc2ccccc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587802096 PVFYWSWDLNSLLS-QKFKETGDSA-N 426.329 5.930 30 1 IKEF C=C1CC([C@]2(CCCCC3OCCO3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1 587831633 IKHXXGXXZSOBKP-NYHFZMIOSA-N 438.381 5.217 30 1 IKEF CC[C@@]1(c2ccc(F)cc2C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963196599 XPBMTXDWQCTTSY-RPBOFIJWSA-N 438.468 6.621 30 1 IKEF CN(C)CCCCOc1ccccc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199812 ZAUJQVLWSFUGQA-PXJZQJOASA-N 439.603 5.620 30 1 IKEF CCCCCCCCCCCCC[C@@]1(c2ccccc2)c2ccccc2C[C@@H](C)N1CCC 963244660 XIHWLPVKILPNOT-AKGWNBJDSA-N 447.751 9.288 30 1 IKEF CCCC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 1857630330 OYABEGZTHKNDRG-ZHAKMVSLSA-N 447.663 6.573 30 1 IKEF C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C 2356471734 XSDDNSUCLCIHER-AMXTVBBLSA-N 440.756 8.581 30 1 IKEF CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CC)O1 2356744056 YSWXFQGDHAFOMX-ADXZGYQBSA-N 430.522 6.696 30 1 IKEF CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)[C@H](O)C[C@@H]1OC1(C)C 2356803572 XFVWZFWNPPFZHK-RPBOFIJWSA-N 442.596 5.455 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1 36294776 HOCMLWROGBYBPA-QXMHVHEDSA-N 445.688 7.400 30 1 IKEF in-vivo COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(COc2ccccc2)o1 66252470 GFYTUFUMEAHIND-WYMLVPIESA-N 442.471 5.132 30 1 IKEF CC[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 96942028 DWLYNXUJULCJPZ-MBRAPHETSA-N 428.532 6.402 30 1 IKEF CC(C)=CCC[C@@H](C=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255221725 JSOPYQNROILVGA-QEQSRAMUSA-N 440.712 7.348 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC#N 473123534 LVBDGGXLIHFYBH-GXPQFBBNSA-N 437.712 7.937 30 1 IKEF C[C@]1(c2ccc(C#N)cc2OCC2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335080 JDYCHHZDPFWCMX-AHKZPQOWSA-N 443.474 5.466 30 1 IKEF C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OCC=C)c1 587599385 XCXZVKXPEPFZNF-JYFHCDHNSA-N 430.456 5.225 30 1 IKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(Br)c(F)c1 587625239 CYVUCNORGLYUHN-UHFFFAOYSA-N 440.156 7.083 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](C#N)c2ccccc2)N1 587731510 IDWMMAZDPLRBCM-QVJSAIJNSA-N 435.340 5.673 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C/c1ccccc1)CCC[C@H]2C=O 587818881 GEELUALSYCJPGZ-YQMDPXGMSA-N 428.345 5.400 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(Oc2ccccc2F)c1 587894253 WIKDEEDIPSLGEB-UHFFFAOYSA-N 442.317 5.830 30 1 IKEF CC(C)(C)OC(=O)Nc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897029 SZLAWDBVOIMQGR-UHFFFAOYSA-N 439.364 5.112 30 1 IKEF C=CCN1C(=O)/C(=C/c2c(OC)cc(OC)c3c(-c4ccccc4)c[nH]c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c3ccccc3[C@@H]2C1)[C@@H](N)C=O 2356777858 FNTYARBWOLYXCZ-KQOXYYPBSA-N 429.648 6.374 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC 16052175 IHUWMVGHYXVIRN-DEOSSOPVSA-N 442.681 6.885 30 1 IKEF in-vitro C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C 37229434 XWMMEBCFHUKHEX-HVZBZHKPSA-N 426.729 8.025 30 1 IKEF in-man O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 103199546 CRSLIANLSCFMLD-XYOKQWHBSA-N 436.294 6.740 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 103875607 HTJNETFEUCYRMK-BIDKDQBUSA-N 443.590 5.591 30 1 IKEF CCCCCCCC[N@+]1(C)[C@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 261134096 LSQWDWIUNKZIPL-FKOIDOADSA-N 443.699 7.634 30 1 IKEF CCN(CC)CCC/N=C(/Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12)C(C)C 299860612 JLBIMFKRYVOARX-UHFFFAOYSA-N 442.007 5.643 30 1 IKEF C=CCc1cccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c12 586968600 PJIGBRMUVHLNNQ-IAGOWNOFSA-N 445.592 5.141 30 1 IKEF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(C#N)c(C#N)cc4[nH]3)c(Cl)cc12 587078473 SAINZAGVCXNWDG-GFCCVEGCSA-N 432.867 5.159 30 1 IKEF COc1ccc(Cl)cc1C#CCc1c(Cl)cc(C(=O)c2ccccc2)cc1Cl 587898454 KJSKTUFSCNZMIV-UHFFFAOYSA-N 429.730 6.481 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(-c3cccc4ccccc34)o2)cc1 587906439 FTJINMFXBICMSL-UHFFFAOYSA-N 436.898 6.619 30 1 IKEF Cc1sc2c(c1C)CCN[C@]21CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C 963016269 XYUJEEVWWYSBBH-FNLYEOAJSA-N 439.665 5.210 30 1 IKEF CC(C)CC[C@@]1(c2ccnc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199342 XZXSJNAAGLQKBV-XNMGPUDCSA-N 429.995 6.538 30 1 IKEF C[N@+]1(CC2CCCC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772578576 XZRNYBOYEYCGQX-HHHXNRCGSA-O 448.012 5.040 30 1 IKEF C=C1CCC(C)(C)[C@]12CC[C@]1(C)[C@H](CC[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@]31C)C2 2356418325 GEIFQLXIDUDMNZ-HJMRWFACSA-N 440.712 7.348 30 1 IKEF C=C1[C@H]2[C@H]3C[C@H](O)[C@@H]4[C@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C 2356430119 GTIKTCJNYQHKED-AXVXIGTPSA-N 426.685 6.526 30 1 IKEF C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@H]1[C@@H]23 2356469879 FFTFRBSBJGEXBP-ZABKGVNTSA-N 442.684 6.169 30 1 IKEF CC1(C)C=C2[C@@H]3CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)CC[C@@]2(C=O)CC1 2356631105 PCFKKLCSRWDCKO-XMGSCTMOSA-N 438.696 7.556 30 1 IKEF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]4O 2356789340 DDSCNKRDWFXPSM-MSOSVJBYSA-N 442.684 5.737 30 1 IKEF C=C(C)[C@@H]1CC2=C(OC)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C2O1 36381774 FRGWWKRZCVOHTM-QHCPKHFHSA-N 446.587 6.671 30 3 IKEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)c5ccccc5)cc4)o3)cc21 3595506 LPCNPQDIYUXSPJ-UHFFFAOYSA-N 447.498 5.379 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 5758846 MKMLAQLNFVFNRK-PUXRVUTHSA-N 442.728 7.738 30 1 IKEF in-vitro C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCCO 26720238 RKKNAVUBFVRLBK-SYJNUFMFSA-N 426.729 8.193 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1cc(O)c([C@]2(C)CC(=O)c3c(O)cc(O)cc3O2)c(O)c1 85645062 PAAQQFIUAZCXFS-QLXKLKPCSA-N 438.520 5.481 30 1 IKEF biogenic,in-vitro CCOC(=O)[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 101830427 FRHPCBSWLROSRO-PUXBGPMZSA-N 428.532 5.214 30 1 IKEF N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2ccccc2nc1Cl 103275711 PPWZTIMDMPADFH-UHFFFAOYSA-N 448.338 6.080 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 195138058 OPEDKDZTBILGTO-SQFSIDKPSA-N 430.677 5.601 30 1 IKEF N#CCC[C@@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C(=O)O)c1ccccc1 207471056 GOKYTECWVKNITH-OAQYLSRUSA-N 431.444 5.116 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1[C@@H]2c1ccc(C(F)(F)F)cc1 299858412 RHDVHTLFINRRHZ-HXUWFJFHSA-N 428.479 6.372 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc(O)c2[nH]1 587959282 KUXHIMCXEBCHGA-KTKRTIGZSA-N 426.689 9.019 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1coc(-c2ccc3c(c2)OCO3)n1 963197798 SYFBHHJAGKNFTP-JYFHCDHNSA-N 435.483 5.283 30 1 IKEF Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3Br)ccc12 1772648773 PSULIFZEDNVGKW-UHFFFAOYSA-N 449.098 5.077 30 1 IKEF C=C1[C@H]2CCC3=C(CC[C@@]4(C)[C@H]3C(=O)C[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)[C@@]2(C)CC[C@H]1O 2356419440 SRPXWUUCXMMCIM-XNLKIUAUSA-N 440.712 7.514 30 1 IKEF C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)OCCCC)[C@H]3C(C)(C)CCC[C@]32C)O1 2356643061 FLQJTWRILTVLCE-YOZPMVHESA-N 448.644 5.998 30 1 IKEF N#CN/C(=N\[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl 25981523 ACAOPZLYWSCNHC-SFHVURJKSA-N 433.730 5.123 30 1 IKEF CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCc3cccnc3)c(Cl)c1Cl)C2 27898255 AYXMVKPJHOKKCR-QHCPKHFHSA-N 446.330 5.209 30 1 IKEF C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 33830478 WZAMDSBJONFHAO-UGDZPKFTSA-N 426.729 8.335 30 1 IKEF COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1 40893072 HEPWXBRJTLKQBU-UHFFFAOYSA-N 439.496 6.322 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)CS(C)(=O)=O)cc1 43676479 HHUIKUMVRXDQPB-UHFFFAOYSA-N 437.690 6.807 30 1 IKEF Cc1cc(C)cc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)c1 64527631 XAZDKJXUZNHSQC-OEAKJJBVSA-N 427.396 7.767 30 1 IKEF CCN(CC)CCO/N=C\c1cc(C)c2[nH]c3ccc(OCc4ccccc4)cc3c2c1C 64574053 AXGVKBVNTWIYML-MIXAMLLLSA-N 443.591 6.209 30 1 IKEF CC1=CC(=O)C(C)=C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C1=O 100823523 ITLZIXCIULJMPV-DQCZWYHMSA-N 432.689 7.371 30 1 IKEF endogenous,in-man COc1ccc([C@@H]2Cc3ccccc3[C@@H](C3=C(O)O[C@](C)(c4ccccc4)CC3=O)C2)cc1 101018500 HZUHMPFCTIWWHP-ZSRKHSDWSA-N 440.539 6.183 30 1 IKEF O=C1CC(c2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCC1 101320069 SBFDACRAMQQLFR-UHFFFAOYSA-N 442.580 7.097 30 1 IKEF C=CC[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C[C@@H]1O 118919980 MAMOVCIFGULFBN-BTNVFHKOSA-N 428.745 8.271 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ncccc2c2ccccc12 169338149 AXQARJQUDNEPMI-GDLZYMKVSA-N 434.668 7.664 30 1 IKEF Fc1c(Br)cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1F 587120376 GQTZCIKNKBVZRB-UHFFFAOYSA-N 435.072 5.031 30 1 IKEF CCCCCC/C=C\CCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587280043 YYUIWFFYELFXAH-FPLPWBNLSA-N 427.585 8.561 30 1 IKEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C(F)(F)F)o1 587716940 FCENPMCOIGTOPC-XLFHBGCDSA-N 431.227 5.200 30 1 IKEF Cc1ccc([C@@H](O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587885288 YIEWITKRVZAFIY-RUZDIDTESA-N 438.354 5.094 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ncco1)c1c(F)cccc1F 963192955 QXGHMZVASJOYRN-OZXSUGGESA-N 427.454 5.368 30 1 IKEF C#C[C@@H](O)CCCCCCCCC#CCC=CCC#CCCCCCCCC[C@H](O)C#C 2356407869 NLZKEVGISUVNBP-LOYHVIPDSA-N 436.680 6.559 30 1 IKEF C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356566836 WLLNUCAYTNIDKH-FSJYASMBSA-N 428.613 5.037 30 1 IKEF CC1=C[C@H](CNCc2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356825738 HFMJACJYWNPNED-GVAUOCQISA-N 441.579 5.190 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27208526 RMHQJORXOPJQKI-XHLJSRCLSA-N 441.619 5.757 30 1 IKEF CCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165318 QYTPGOPLNFESQC-NUTQULCTSA-N 437.558 5.061 30 1 IKEF endogenous,in-man O=C1C(O)=C(Cc2ccc(OCCOc3ccc4c(c3)CCC4)cc2)C(=O)c2ccccc21 40937924 QLMRKIFXVNEBHQ-UHFFFAOYSA-N 440.495 5.067 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CCCC 86050718 YTIQKMYWJINMJB-WUFINQPMSA-N 426.770 9.110 30 1 IKEF biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](CC(C)C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 95575281 RTOJCKNSHFUOTQ-SIBVEZHUSA-N 429.560 5.767 30 1 IKEF CCCCCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1 103185047 FHOGRRGGEXJCFO-UHFFFAOYSA-N 427.585 6.153 30 1 IKEF C/C(O)=N\c1ccc([C@@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(C)cc4)CC(O)=C32)cc1 103932772 YSNVOYFGUUCFLV-PIKZIKFNSA-N 437.543 7.232 30 1 IKEF Cc1cc(C(=O)Nc2cccc(C(C)C)c2)cc(N2CCc3nc(CS)ncc3C2)c1 169710099 RQRFDXWKNYTHBP-UHFFFAOYSA-N 432.593 5.153 30 1 IKEF CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@H](CCCCCCC)OC(C)=O 238751613 MBAGIKRIBBNPHQ-UIOOFZCWSA-N 440.709 8.159 30 1 IKEF C=C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 299823300 ULEBKRYJJDHGPT-KRWDZBQOSA-N 430.456 5.206 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1C 587877720 SPYIZIZZEQHUPO-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF Cc1sc2c(c1C)CCN[C@@]2(c1ccccc1C#N)c1ccccc1CN1CCCC1 963014163 ULFSVLPDHIJTFD-MHZLTWQESA-N 427.617 5.270 30 1 IKEF C[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\OCC(=O)Nc1ccccc1 1772587626 LUSHYBOIGCRRBH-JVIGJPIHSA-N 434.580 5.242 30 1 IKEF CCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2CC(C)C 1857656534 HYHYODCEROFMTQ-ZDUSSCGKSA-N 428.525 5.061 30 1 IKEF C[C@H](C=O)CCCCC[C@@H](CCC[C@H](C=CC(=O)O)CCCO)Cc1ccc(O)cc1 2356368303 JPVGRIIONABACJ-VABKMULXSA-N 432.601 5.536 30 1 IKEF CC(=O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356401784 OFCRTSLCFMHLHM-KZULSWDUSA-N 442.684 6.527 30 1 IKEF C=C(C(C)C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356536394 UQINXWBPUJZPIF-UNGFJDJLSA-N 442.772 8.661 30 1 IKEF CC(C)[C@H](C)[C@H](C)[C@H](O)[C@@]1(C)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356686370 CIBBJGAKYYGAAG-BVJFCIKMSA-N 444.700 6.127 30 1 IKEF C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 263590607 BHUDKWOFZIXCDR-GIQFKZSFSA-N 426.597 5.101 30 3 IKEF N/C(=N\[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)c1ccc(F)cc1F 28097439 MTBMFGLKEXFYMH-HSZRJFAPSA-N 441.485 5.526 30 1 IKEF CC1(C)CC(=O)C(S(=O)(=O)Nc2cccc(Cl)c2)=C(Nc2cccc(Cl)c2)C1 103188601 LYDJUKSSQXUIDJ-UHFFFAOYSA-N 439.364 5.448 30 1 IKEF CCCCCCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1 103272456 JAVACEVVWCPIGH-UHFFFAOYSA-N 433.725 10.288 30 1 IKEF CCCCCCC(=O)N(CCCC/C=C\CCCCCCC1=N[S@@](=O)ON1)C(C)C 203757481 JONZCZDQBIPRQT-BZMZQCAZSA-N 441.682 5.773 30 1 IKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2[nH]c(C=NOCc3ccccc3)nc12 587190018 IMEHWLFCBOEOTJ-UHFFFAOYSA-N 438.409 5.385 30 1 IKEF C/C=C1\c2nc3nc(O)nc(O)c3cc2[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 587561485 ISMBAJLMGUURRW-ZZTCPSHMSA-N 431.536 5.058 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765995 LSVQUTCCACLORT-RCDICMHDSA-N 428.349 5.074 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#CC(=O)c2ccccc2)(c2ccccc2)N1 587814015 FJFBLHDENAVURY-NSYGIPOTSA-N 448.335 5.252 30 1 IKEF CCCCCCCC1(CCCCCCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814856 WITQLPPWIJPHJG-IBGZPJMESA-N 440.485 8.039 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2sccc2-n2cccc2)N1 587847363 WUFPXZFJKMLNQJ-RBZFPXEDSA-N 430.346 5.132 30 1 IKEF CCCC[C@@H](CC)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886173 KCCCHOYOWDWNOR-LJQANCHMSA-N 446.418 6.299 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962638709 XHHWTGUSNOIBJV-NFQMXDRXSA-N 425.613 6.193 30 1 IKEF COc1cccc2c3c(cnc12)CCN[C@]3(CCc1cccc(F)c1)c1ccccc1C#N 963039375 VDYAVBFWUTVOET-MUUNZHRXSA-N 437.518 5.276 30 1 IKEF COc1ccc2c(c1)[C@]1(C=CN2CCC#N)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195039 OJVRNRXMKDUZGT-VMPREFPWSA-N 446.554 5.309 30 1 IKEF CCCCCCCCCn1c(=N)[nH]c2cc(NC(=O)c3ccc(CCCCC)cc3)ccc21 1857540219 ZKTCDKYSQPCYPQ-UHFFFAOYSA-N 448.655 7.184 30 1 IKEF C=C(C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CCCCCCCC)c1c(OC)ccc2ccc(=O)oc12 2356519792 PGHGJPPSTUHNRC-WYRQLCSISA-N 444.568 5.710 30 1 IKEF CCCCCCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 14141023 LKAGNSXAKDKKSW-XZOQPEGZSA-N 432.605 5.903 30 1 IKEF CCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 36349853 MAXQEUFRGOYXCR-UHFFFAOYSA-N 427.676 6.295 30 1 IKEF CC(C)=CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84616709 WVKGCOFYKKJMIS-NKFFZRIASA-N 448.691 9.078 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CC[C@H](O)CCCCCC 86046364 REBPYWVQAXHTNE-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1 98082505 IDVQRFAWDHNXQB-OVCLIPMQSA-N 443.528 5.198 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc2c(cc1Cl)OCO2 103544195 POARSXUTYDTTSF-HXUWFJFHSA-N 429.900 5.242 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1C(F)(F)F 103910132 DLZKZCCFKWBMRP-LLSVDPNXSA-N 447.478 6.142 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCC 136857632 ISOFMGGSUGTXSI-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF COc1ccc(N2C(=O)CS/C2=N\c2csc(-c3ccc(Cl)cc3)c2)cc1OC 299862713 NRCCTZKUXTYQMD-LNVKXUELSA-N 444.965 5.853 30 1 IKEF N#Cc1cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2cc1C(F)(F)F 587080221 BFIJXPJORWBLMN-UHFFFAOYSA-N 438.800 5.483 30 1 IKEF N#CC[C@]1(c2cccc(OC(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330197 NAWIBNFBZXCABV-ZJSXRUAMSA-N 439.389 5.301 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575007 ZVQBWMVSOFNYOY-NAKRPHOHSA-N 433.463 5.478 30 1 IKEF O=C(c1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)C(F)(F)C(F)(F)F 587629573 CHRGNUSGTNHHDE-UHFFFAOYSA-N 441.705 6.643 30 1 IKEF COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2cc1F 587962113 AEZLXTZMFVYLNY-FEQLVLNUSA-N 440.603 6.647 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@@]12c1cc(OC)ccc1CCN2C(C)C 962093769 PYUOAMVPGNJAGJ-IXCJQBJRSA-N 434.624 6.195 30 1 IKEF Cn1cccc1CN1CCc2sccc2[C@]1(CC#N)c1ccc(OCC(F)(F)F)cc1 962396339 FZDUUIQQCFNLHW-QFIPXVFZSA-N 445.510 5.243 30 1 IKEF N#Cc1ccc([C@]2(c3cccc(CN4CCC4)c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963092923 BAZGTSRFACSLDL-YTMVLYRLSA-N 437.562 5.215 30 1 IKEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl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c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1 12482657 DZGFGFPYPBPWGW-YADARESESA-N 436.529 5.054 30 3 IKEF Cc1ccc(N=C2C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc(Cl)cc2)cc1 263592277 QMQNOQWCKYAACP-CIIYMKFPSA-N 445.979 6.105 30 3 IKEF Cc1cc(O)cc2c1O[C@@](C)(CC1=C3C[C@@H](O)C(C)(C)O[C@@H]1C(C)(C)CCCC3=O)CC2 13430987 ZTHCYPHYCZDHSI-RWCIVJTCSA-N 442.596 5.179 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1)C(=O)O 13557836 SZFQFDCSEAMMHM-VUEBRRCKSA-N 438.549 5.974 30 1 IKEF C=CCN(CC=C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12 13607361 ZEORBFDFWHOXJP-UHFFFAOYSA-N 434.754 5.705 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27203617 ADQAJGPAAIXEPU-BGEQZKMQSA-N 438.615 5.809 30 1 IKEF CC(C)(C)CC(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574971 VTTPLSNIWCGVJJ-UHFFFAOYSA-N 446.260 5.803 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)CCCCCCC 86046377 DWRWTQZTFWIKRH-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 103895006 RLCZEVXZZVSTOX-BNMYHWGKSA-N 435.495 5.217 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CN=C4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 169714179 XIVXALPTVRINEY-DZXCMTLUSA-N 448.651 5.120 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(OC)cc([C@H](C)CCC/C=N/C(=O)OC)oc1=O 169718394 GBFKUMZWGJWJKO-BEQHWFJSSA-N 445.556 6.025 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCS[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 253634627 HMALDKCAOQAUGJ-NIHSYOCFSA-N 430.695 5.585 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1C(=O)Nc2cc(F)ccc21 473086896 IKQIHELUACYXNJ-LCEJIELDSA-N 449.570 5.247 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N=C1C(=O)Nc2ccccc21 473248599 OUAZQMCAGMMKDY-VZKDWMMESA-N 431.580 5.108 30 1 IKEF N#Cc1cc2nc(COc3ccc4ccccc4c3Br)[nH]c2cc1C(F)(F)F 587002571 WYWZZUVNCDXTRO-UHFFFAOYSA-N 446.226 5.948 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(C(F)(F)F)cc2)N1 587711050 FTYWESGJLLBGSI-VOJFVSQTSA-N 427.239 5.298 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(C)NC(=O)OCc2ccccc2)c1 587904272 HCZQXGQJIGKKJG-UHFFFAOYSA-N 433.935 5.910 30 1 IKEF COc1cccc(N)c1[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963207416 QFBJIIMNIDYEQF-XUZZJYLKSA-N 437.465 5.206 30 1 IKEF CCCCCCCCCCC[C@@H](c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O 1772602424 FCRJPAVZKNSAQE-QFIPXVFZSA-N 441.011 8.205 30 1 IKEF C[C@]12CCC(=O)C=C1C=C(CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 1857580201 ZPVDGPIFJNHZML-JFAIYWTASA-N 433.548 5.775 30 1 IKEF CCCC=CC(Br)=C[C@@H](O)CCCCCCC=CC#CC#CCCC(=O)O 2356484991 OPRGCPSNLIJMIG-QFIPXVFZSA-N 435.402 5.751 30 1 IKEF C=C1CC[C@H](C)[C@](C)(C[C@@H](OC(=O)[C@H](C)CC)c2ccoc2)CC=CC=C1C(=O)OC 2356655389 DFBLOPUOIWLWAP-WMZXJIEISA-N 428.569 6.338 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@@]21C)C(C)C 2356786975 BDLTWSLZLHAPSL-CTNFRXNESA-N 444.700 6.271 30 1 IKEF Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1cccc(Cl)c1)c1ccccc1Cl 18033138 DWTIRLMTTIEVBS-KOUWUHRQSA-N 436.302 6.006 30 1 IKEF CC(C)[C@@H]1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28967311 DGULFQXBQJGUOH-NODVXYSWSA-N 439.400 5.000 30 1 IKEF CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4c(ccc(C(=O)O)c4C#N)[C@H]3CC[C@]12C)C(C)C 66258490 RDMOHBOLNXOXOL-FEBXYHBTSA-N 436.596 5.374 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2cnccc12 104076185 WSWYREXJJPAIFR-LJAQVGFWSA-N 434.668 7.664 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169319106 OPEDKDZTBILGTO-CLFBJZRYSA-N 430.677 5.601 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)[C@@H]1N2C 169341057 HKHKOTPYNYYBTG-AREMUKBSSA-N 446.595 5.733 30 1 IKEF COC(=O)[C@H](/C=N/c1ccc(Cl)c2ccccc12)c1ncc(C(F)(F)F)cc1Cl 169687563 BGIGBTQLSZBLKO-PVLCYISDSA-N 441.236 6.220 30 1 IKEF N#C[C@H]1C(=O)N[C@@H](/C=C/c2ccc(-c3ccc(Cl)cc3)o2)N(c2ccccc2)C1=S 169720394 DMCDPFUYYONCMD-HIOPDUNQSA-N 433.920 5.043 30 1 IKEF C=C(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1 198510686 FQXDAAPLCNFRBB-QUIPRQILSA-N 440.712 7.946 30 1 IKEF CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@H](C2=O)C1(C)C 238755166 LFVUBPRPIUMLNH-SAFLGMMZSA-N 434.576 6.195 30 1 IKEF CC(=O)O[C@]1(C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)/C=C(\C)c1ccc(C)c(O)c1 238786469 LBBHXWDHGUVPKQ-CYJYFOCESA-N 442.596 5.208 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 299814799 FVWJYYTZTCVBKE-TVLKBYILSA-N 442.728 6.997 30 1 IKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C#N)c(Br)c1 587856935 OSPBTGXITKFHSV-UHFFFAOYSA-N 437.124 5.879 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccc(Cl)c(C)c2n1 587889272 XFXTUKJTBOCKHO-UHFFFAOYSA-N 431.750 5.522 30 1 IKEF C=CCOc1c(-c2ccccc2)cc(O)n1C[C@@H](c1cccc(Br)c1)N(C)C 587940961 QNSUFOPOEKVYLC-NRFANRHFSA-N 441.369 5.491 30 1 IKEF CCCCCCCCC[C@@]1(CC2OCCO2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730108 LTUMFEFZJPRRNP-OFNKIYASSA-N 441.534 5.431 30 1 IKEF C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC(=O)C=Cc3ccc(O)cc3)CCC[C@]21C 2356416208 LOUZXPCOHWEXGD-HTCHUFIESA-N 434.620 7.250 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1cccc2ccccc12 26401766 DJVGYSGUHKDBEY-UEEZOXTBSA-N 427.588 5.938 30 1 IKEF C(=N/Nc1nccs1)\c1c2ccccc2c(/C=N/Nc2nccs2)c2ccccc12 28762078 DTKSGXZMKNKTQZ-BKHCZYBLSA-N 428.546 5.798 30 1 IKEF CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC 85831428 VGZOSTWZBYHAJH-LNVKXUELSA-N 434.837 12.115 30 1 IKEF CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCC 86000470 JUNWLHHNXXQGQP-UHFFFAOYSA-N 436.809 11.128 30 1 IKEF biogenic CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)C(C)(C)C[C@H]4[C@]3(C)CC[C@@]21C 238750278 RDWGFOQOZANCPB-OMNZJWBCSA-N 434.620 6.812 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C=C\c5ccccc5)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 238787937 BJQOPHXIKHSJOP-PFGHJLMRSA-N 448.603 6.275 30 1 IKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1c[nH]c3ccc(Br)cc13)CC2=O 587461760 YQZVDJGMOWVPRG-QFIPXVFZSA-N 439.309 5.363 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2 587482538 OJDANNAUHCYCAS-RNWIMVQKSA-N 442.684 8.550 30 1 IKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1Cl 1772655749 CJUAKCMYUAXIOL-FQEVSTJZSA-N 445.828 5.461 30 1 IKEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)cc12 1857592135 MVLQSAIIKQCXDH-HNNXBMFYSA-N 437.425 5.251 30 1 IKEF CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2c(F)cccc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c2c(O)cc3c(c2O[C@@H]1CC)C(=O)C=C(OC)C3=O 2356756927 FBKTXRWCMSOJAX-QHOOGPDPSA-N 438.564 5.893 30 1 IKEF C[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1 13479061 DJIFIECNPHKMJV-HSZRJFAPSA-N 437.543 5.173 30 3 IKEF N#C[C@@]1(S(=O)(=O)C2CCCCC2)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230512518 QCOASRRYOFCEEV-AREMUKBSSA-N 449.572 5.049 30 3 IKEF C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(O)c1 13524772 OZNGQEACJHMNOT-UHFFFAOYSA-N 446.385 5.443 30 1 IKEF O=C1C=C(/C=C/c2ccc(O)cc2)C[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)C1 14883470 BSKGJESYXYEJPI-XYVLITODSA-N 428.484 5.379 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC(C)(C)C)[C@@H]1C#Cc1ccccc1 26578136 RGZOHEBUZCVHPO-QRPHSONGSA-N 443.543 5.688 30 1 IKEF C=C1CC[C@@H](C)[C@@H](C2=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC)[C@H]1C 39065071 IWDPDTURLDEIOS-AVGUGOJNSA-N 426.729 8.191 30 1 IKEF CCCCCCCC/C=C/CCCCCCC[C@@H]1CO[C@@H](COP(=O)(O)O)CO1 43504323 TVVRIAJJGSYLCC-CXNSYNGHSA-N 434.554 5.917 30 1 IKEF COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(NC(C)=O)c4)c3)cnn2CC#N)c1 45285103 PJGJFWGLUZXQFO-UHFFFAOYSA-N 437.503 5.078 30 1 IKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 49881935 SMIJQQDUOZGITI-ROUJNYGZSA-N 428.657 5.561 30 1 IKEF N#Cc1ccccc1C[C@]1(c2ccc(Br)cc2)c2ccccc2-c2nccn21 72110388 PKEMSKLKHIQVFO-DEOSSOPVSA-N 426.317 5.532 30 1 IKEF N#C[C@@H](NCc1cnccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285067 PCZOLOPHILEIBL-HXUWFJFHSA-N 435.371 6.141 30 1 IKEF COc1ccc([C@@H]2Cc3ccccc3[C@@H](C3=C(O)O[C@@](C)(c4ccccc4)CC3=O)C2)cc1 101018497 HZUHMPFCTIWWHP-ZCAZLTSLSA-N 440.539 6.183 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119313012 XHOGEOQSRLNKKB-XXHNDPOKSA-N 442.728 6.997 30 1 IKEF in-man C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O 257546068 STWHPCOPDBFRNW-PCVTWKIPSA-N 440.712 8.285 30 1 IKEF endogenous,in-man C=C1[C@@H]2[C@@H](/C(=C/C)C(=O)[C@@H]2OC(=O)[C@@H](C)CC)[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 257631260 XTQQLVJPORCMAK-GHZKJGAQSA-N 430.585 5.206 30 1 IKEF endogenous,in-man C=CCOc1c(Br)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587374998 AXYQSZOPRSUPMJ-SFHVURJKSA-N 432.314 5.010 30 1 IKEF N#CC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587502712 DQHXHWNPOXGGFE-UHFFFAOYSA-N 440.370 6.612 30 1 IKEF O=C(c1ccccc1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630291 XWXSBDZFFFBAKC-UHFFFAOYSA-N 441.705 6.481 30 1 IKEF COc1ccccc1-c1ccc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963188455 ASQHVZDSVQPVHW-BVRKHOPBSA-N 444.578 6.749 30 1 IKEF CCCCCCCCCC(=O)NCC[C@H](NC(=O)CCCCCCCCC)C(=O)O 1857570657 PZWUGBRXZFLVQO-NRFANRHFSA-N 426.642 5.344 30 1 IKEF O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@@H]2c2ccc(-c3ccccc3)cc2)c2ccccc21 1857611271 FKJIKYBXAPQFEZ-MUUNZHRXSA-N 449.531 5.902 30 1 IKEF Cc1ccc(N=C2NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)S2)cc1 1857649362 BOGZNLQINHEXHQ-KQWNVCNZSA-N 436.540 5.739 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(CC)cc4)nc3c2)cc1 1911580870 NFLLQVMBWKZTRN-DEOSSOPVSA-N 438.527 5.724 30 1 IKEF CC[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]32C)C1=O 2356499568 GADUESJTINJEPD-REUNXPASSA-N 442.728 7.738 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)C[C@H](C=C(C)C)[C@@]1(C)CCC=O 2356700944 NPIKKLNQRYGBDJ-FZCCUVCKSA-N 426.729 8.789 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O 2356709280 WRGQSWVCFNIUNZ-FQEVSTJZSA-N 436.526 5.037 30 1 IKEF C=C1[C@H]2CC(=O)C3=C(CC[C@@]4(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@]34O)[C@@]2(C)CC[C@H]1O 2356794451 HWNFILNWXPOUEQ-SPZLWENLSA-N 442.684 6.239 30 1 IKEF N#CCc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 95565653 LVYDBMAORPCNMD-UHFFFAOYSA-N 440.587 5.170 30 3 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)/C=C(/C)CC)[C@@H]12 15107247 JIHQHYGTRUPAHN-TYLGGVCPSA-N 442.596 5.516 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCC(=O)/C=C/CCCOC[C@H](O)CO 82148996 MPKDTHFYJOEPQV-FMPYCDKLSA-N 426.682 6.523 30 1 IKEF C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CC[C@H](C)C(=C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 87530098 YIERDWVPDSIPLW-UXGMWCORSA-N 438.784 10.809 30 1 IKEF in-vitro CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CNc1ccccc1 95740468 ZSQHZTSVIIYJNV-RASRKNKNSA-N 431.661 7.040 30 1 IKEF N#Cc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1 103294222 XSZSGNGEGXRXAA-UHFFFAOYSA-N 429.653 7.432 30 1 IKEF COc1ccc(/N=C(/C)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2O)cc1 103911417 JGSAUTUILNQKFO-QQXSKIMKSA-N 440.528 6.004 30 1 IKEF CCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCCS(=O)(=O)CCC[N+](C)(C)C 201552593 NMVUBXUVHCRPLU-DHIUTWEWSA-N 446.718 5.130 30 1 IKEF C=C1CCCC(C)(C)[C@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1CC)C(=O)C=C(OC)C3=O 238785944 FBKTXRWCMSOJAX-XADOIVSYSA-N 438.564 5.893 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@H]1CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 255273406 VOKLEOFNMAVWIU-ASWOCWFLSA-N 426.729 8.335 30 1 IKEF N#Cc1ccc(C2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587337453 OFEIQSBDEGHGJW-AUZHMDRFSA-N 427.475 5.858 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2c3ccccc3cc3ccccc23)N1 587735280 VKXYBVMZSOVIKM-MQNRADLISA-N 445.335 6.196 30 1 IKEF COC(=O)c1ccc(COc2ccc3ccccc3c2C#Cc2cc(Cl)ccc2OC)o1 587911111 ISGMILJNUKTNEF-UHFFFAOYSA-N 446.886 5.860 30 1 IKEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O 653701697 IWISRWPEVRRXIO-ANCJGQNFSA-N 428.484 5.717 30 1 IKEF Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C#N)c12 1772605833 HIKRMFOOSSDUSO-OAHLLOKOSA-N 439.516 5.005 30 1 IKEF CCCCCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O 1772625382 LXGAKYURKWTYGB-UHFFFAOYSA-N 426.509 5.835 30 1 IKEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccccc3OC)c2)c(F)c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c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1 28818925 MPTXKTCXRIUELW-UHFFFAOYSA-N 447.633 5.471 30 1 IKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccc(Br)c2)/C1=C(\O)OC(C)C 103993311 YYKCSYDXFJOABT-PMIVHWTLSA-N 432.358 5.845 30 1 IKEF COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C[C@@H](C#N)C[C@@]1(CC=C(C)C)C2=O 169338060 ZSYVZVPIQZNCLP-JTOILGAVSA-N 445.559 5.541 30 1 IKEF CC(=O)OCC1=C[C@@]2(C=C(C)C[C@H](/C=C(/C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12 238765376 GNGXWIVFTPSTEP-MDKGMCGDSA-N 440.580 5.534 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\COC(C)=O)[C@H](COC(C)=O)OC(C)=O 253700163 JBGPFGGWRXAJQC-XGSLZDAYSA-N 448.600 5.160 30 1 IKEF N#CCc1ccc([C@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533617 YAARIKBBOYIIAN-RUZDIDTESA-N 433.960 6.255 30 1 IKEF N#Cc1c(-c2ccc(Br)cc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622549 PJHOBEAZOGJWCM-UHFFFAOYSA-N 434.066 5.247 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Br)c(C#N)c2)N1 587678600 OVAFSGYSCAUQFF-MGNBDDOMSA-N 438.138 5.020 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2OC(F)(F)F)N1 587724125 ZLFQEDRTZOFBDA-ZMZPIMSZSA-N 443.238 5.178 30 1 IKEF C=C[C@]1(c2ccc(CCCCCC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816677 ZUCWJVWTDTWYRV-BXKMTCNYSA-N 430.405 6.675 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccsc2-c2ccc(C#N)cc2)N1 587843225 HJISOQYNPMOELR-FKIZINRSSA-N 427.342 5.812 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Cc2ccccc2)cc1 587884668 PVVQMKGYPSHNMM-UHFFFAOYSA-N 436.338 5.129 30 1 IKEF Cc1ccc(C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cc1 587897900 ZLRLBMAYDYYOAI-UHFFFAOYSA-N 442.367 5.305 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C\c3cccnc3)cc(C(=O)O)c2c1 587908837 JFWPEEYMFZADFB-UITAMQMPSA-N 440.886 5.560 30 1 IKEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)C1CCCCC1)C(=O)c1ccccc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c2ccc(-c3ccc(COCc4ccccc4)cc3)cc2)SC1=O 9294772 GLTHVXPXRDWKAW-HHHXNRCGSA-N 430.569 6.477 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)[C@@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 25989740 QPTWRYOQVNBAPE-OPBRPGPZSA-N 430.673 5.951 30 1 IKEF C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 37229430 XWMMEBCFHUKHEX-KUALOONJSA-N 426.729 8.025 30 1 IKEF in-man CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCC[n+]2ccsc2)C1 43365837 VZAGCGOQXREEFW-CLJLJLNGSA-N 438.742 7.329 30 1 IKEF N#C[C@@H](OC(=O)[C@@]1(c2ccccc2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1 64624464 LSFUGNKKPMBOMG-GGAORHGYSA-N 438.310 6.102 30 1 IKEF in-vitro CCCCCCCCCN1CCc2c([nH]c3ccc(CC)cc23)[C@H]1c1cccc(OC)c1 71294896 AYRPLCXYSDUDRM-GDLZYMKVSA-N 432.652 7.437 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@@H](O)CCCC[C@H](O)CCCC 86050714 YTIQKMYWJINMJB-VSGBNLITSA-N 426.770 9.110 30 1 IKEF biogenic CCCCCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95591708 CJVPHNPCSUXKOD-PMERELPUSA-N 434.598 5.636 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O 95606603 SPQDIDVJAZFBRL-WXFBSNOUSA-N 431.529 5.364 30 1 IKEF in-vitro CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C#N)[C@H]1c1ccco1 169687576 VLGNBKDCFADHPG-XOBRGWDASA-N 447.343 5.701 30 1 IKEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)C(=O)C[C@]3(C)CC[C@]12C 238759093 FCBRAXAROWCYEP-RKIYCPPPSA-N 438.696 7.556 30 1 IKEF C=C1[C@@H](C)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O 255200839 BRSGFKGWKATOQT-CEQFYIIASA-N 442.728 6.996 30 1 IKEF CCN(CC)CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1CC(C)(C)CC2=O 299863105 KQKFLHLDLLKWBI-UHFFFAOYSA-N 448.651 5.714 30 1 IKEF Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C)n1-c1ccc(Br)cc1 587643941 KZCFQOOFFULWIV-UHFFFAOYSA-N 435.281 5.785 30 1 IKEF CC(C)(C)c1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883631 PXCURWHDGGMGID-UHFFFAOYSA-N 441.358 5.656 30 1 IKEF COc1ccccc1CC[C@]1(c2ccccc2C#N)NCCc2cc3cccc(OC)c3nc21 963049148 VFAVLQQEZPKBDU-GDLZYMKVSA-N 449.554 5.146 30 1 IKEF CCn1c(Cl)c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc21 963208140 RXWWBCAWDWIGFI-AHWVRZQESA-N 425.963 6.527 30 1 IKEF CC[C@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C23CCC(CC2)O3)cn(O)c1=O 2356472744 HJCSSOXITDMEEP-XUARPBKDSA-N 441.568 5.273 30 1 IKEF C=C(C)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356571342 OSKBBWPZDJRQMS-FVRFCTOSSA-N 440.756 8.415 30 1 IKEF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@H]3O[C@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO 32298755 DIFSFFZHWQSHBX-CLECVEASSA-N 448.688 5.387 30 1 IKEF CCOc1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73276064 AIMPCQFBZKQXCV-QFIPXVFZSA-N 429.907 5.152 30 1 IKEF O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1I 84670313 SQQRGBADWKAIOU-NTCAYCPXSA-N 440.280 5.766 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCC[C@@H](O)CCCCC 86046346 CCWIJOSUZUGYSX-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic CC1(C)CC[C@]2(C=O)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 95913800 IFVLEXPVJXHCAY-ZKKGTVDESA-N 440.712 7.348 30 1 IKEF biogenic,in-vitro CCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 101249548 OBTKWYMDDLEBMJ-WAQQIABFSA-N 430.629 5.898 30 1 IKEF CCCCCCCCn1c2c(c3cc(-c4cccc(C)c4)ccc31)CN(C(=O)OCC)CC2 225259428 XEKUFBRIJDUCCF-UHFFFAOYSA-N 446.635 7.492 30 1 IKEF N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\SCC(=O)N1c1ccccc1 299864605 MQAYCYSVHQWNLG-IKPAITLHSA-N 446.535 6.055 30 1 IKEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)c1cccc(Cl)c1 587070401 GVCIONQPPSQBIS-INIZCTEOSA-N 431.323 5.550 30 1 IKEF N#Cc1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c2cc1C(F)(F)F 587082442 OKBUKQNFJGACRI-UHFFFAOYSA-N 448.835 6.989 30 1 IKEF C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]32CC(=O)c3cc(C)cc(N)c3O2)[C@@]2(C)C=CC(=O)C=C12 587407542 KDTVVHKMUFWVLK-RHEZRARDSA-N 443.587 5.755 30 1 IKEF CCN(CCC#N)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587744407 ZSBSVZFTGRBNOF-IVZQSRNASA-N 430.365 5.260 30 1 IKEF CCCCCCCOc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587790806 GRRILYDIINSHHS-WAIKUNEKSA-N 434.393 6.561 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1Br 587879729 GUCVVATUMDZEQV-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc2ccc(Cl)cc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c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557719 HMFDOECOZXPNOK-KFRXSKPZSA-N 446.547 6.302 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](F)[P@](=O)(O)O1 38147698 UGBUOUYFLYVPPG-SFTDATJTSA-N 436.545 7.061 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)OC)ccc32)cc1 43523940 ZTFUQIFJGCHDKZ-UHFFFAOYSA-N 435.564 5.979 30 1 IKEF CCCCCCCCCCN1CC2CN(CCCCCCCCCC)CC(C1)C2(C)C 43845695 FEBZYXXWHOLBOH-UHFFFAOYSA-N 434.797 8.158 30 1 IKEF Cc1c(-n2c(N)c(C#N)c(-c3ccccc3)c2-c2ccccc2)n(C)n(-c2ccccc2)c1=O 53297402 NVMVMVBKPQOUQY-UHFFFAOYSA-N 445.526 5.063 30 1 IKEF CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Br)cc1 103184105 JIXRDPZLPDASNQ-UMEHKHTKSA-N 426.314 5.324 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)/C=C/C[C@H]1CC=CC(=O)O1 103255894 GULFHHBHWDKZPV-JUTYNXCLSA-N 432.689 8.415 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 253641657 RHQVURMSSJFKAS-OTYRIWDVSA-N 442.772 8.661 30 1 IKEF endogenous,in-man N#Cc1cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2cc1C(F)(F)F 587115541 ZRJCRWLQHNACCS-UHFFFAOYSA-N 435.125 5.297 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ncco1)c1c(F)cccc1F 963192958 QXGHMZVASJOYRN-ZEQKJWHPSA-N 427.454 5.368 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC[C@@H](N)c1ccc(OC(F)F)cc12 963193950 MRPYZNIJMBDCPG-RGSZASNESA-N 445.513 5.448 30 1 IKEF CC1=C2C=C3CC[C@@H]4C(C)(C)/C(=N/OC(=O)c5ccccc5)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O 1857762384 LVBASZFMTTZROO-HEYVZQRVSA-N 433.548 5.624 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(F)cc4F)nc3c2)cc1 1911579150 KYGBPWOYRHKSJD-IBGZPJMESA-N 446.453 5.440 30 1 IKEF C=C1CC[C@@H]2[C@H](C(C)C)C3=C(O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C)C(C)(C)C(OC)=C(C)C3=O 2356332579 GEJLKRYAPUEELN-BLNNVEDUSA-N 440.668 7.240 30 1 IKEF C=C(C)[C@H]1Cc2c(oc3cc(OC)c(C=CC(C)C)c(O)c3c2=O)-c2ccc(O)cc2O1 2356346166 KULOJVAPXYSRNQ-LJQANCHMSA-N 434.488 5.429 30 1 IKEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356369030 OXAKJVWJYGRUDJ-BNLKZSFTSA-N 433.636 5.372 30 1 IKEF CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC[C@H](C)C(=O)C=CC(C)(C)O 2356537139 IYCXEUJWEYAKOG-FQEVSTJZSA-N 442.596 5.503 30 1 IKEF CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 14140985 LXXPVFWDVXTYTB-IIMAJNMQSA-N 444.549 7.086 30 1 IKEF biogenic C=C1/C(=C\C=C2/C[C@H](CC)C[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791813 BNJQRWCYMKFGNS-AOFGDPGASA-N 444.700 6.341 30 1 IKEF COc1cc(-c2c(C(C)C)cccc2C(C)C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 40860447 VOTVRUAOKKCDKI-SFHVURJKSA-N 442.607 6.027 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@@H](O)CCC)co1 42891236 KGUNTGZQHAULDS-XUZZJYLKSA-N 448.604 6.830 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N)cc2)N1 44086898 ODHBIEPBRQDYCB-AZGAKELHSA-N 447.733 6.570 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc(Cl)c2)cc1 95572715 JCNMHMAJPQDTNL-QHCPKHFHSA-N 435.951 5.784 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCCCC 136828320 XSGSCZPMXWZPCT-CONSDPRKSA-N 436.853 12.051 30 1 IKEF C=C(C)[C@H]1C[C@]23C(=O)[C@@]4(C(=O)c5ccccc5)C[C@@]5(C)CC[C@@](C[C@@H]2C1(C)C)(C4=O)[C@]35OC 169356280 XGZLYAPXEPJJMW-RWOOWNRVSA-N 446.587 5.211 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@]3(C)C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]12 255193667 AJVVQMKOBFELEX-RJMUNHANSA-N 440.756 8.415 30 1 IKEF C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 261498233 SATGKQGFUDXGAX-VARVXEJKSA-N 430.629 5.632 30 1 IKEF endogenous,in-man CCCCC(=O)Nc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC 299829913 VTYXKDHMKOWMKP-FMIVXFBMSA-N 449.547 5.913 30 1 IKEF O=C(O)/C(Cc1ccc(Cl)cc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299840706 YWEAITVDRJLMLP-HZHRSRAPSA-N 440.739 5.866 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(C)C 587790741 IAAIAONQKQGFNC-PEBXRYMYSA-N 448.376 5.736 30 1 IKEF CC1(C)OB(CC[C@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)OC1(C)C 962646426 UOAHPLVRNDAJPC-WNCULLNHSA-N 432.417 5.131 30 1 IKEF C[C@H]1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3F)c2)=C(O)C1 1857591148 SMFUYNAVHXQTTP-GFCCVEGCSA-N 433.273 5.161 30 1 IKEF COc1cc(-c2cc(-c3ccc(F)cc3)nc(-n3cccc3)c2C#N)cc(OC)c1OC 1857747520 NRXZUUPCYPQSAI-UHFFFAOYSA-N 429.451 5.243 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@@]3(C=C4[C@H](C(C)C)CC[C@@H](C)[C@H]4CC3)C[C@@H]2C(C)C)C1(C)C 1857755172 VBRJBFPGRNHVMG-LGPUIHHESA-N 440.668 7.240 30 1 IKEF CCCCCCCC(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@]2(C)OC1=O 2356324086 PLQYMOBYQVRZFP-MHZLTWQESA-N 448.515 5.006 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]2CC[C@@]13C 2356434655 ZWJJZSZLOBLNHB-YNARASBPSA-N 426.641 5.433 30 1 IKEF O=C(C=Cc1ccccc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1 2356468007 NORWNVXWVABTCI-UHFFFAOYSA-N 436.507 6.446 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356473094 SGBNYANGOPKPRX-FPISNSNNSA-N 438.652 6.655 30 1 IKEF C=C(c1cc(OC(C)=O)c(C)c(OC)c1OC(C)=O)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356476877 RSDWPZIMRVUUGS-NRFANRHFSA-N 444.524 5.102 30 1 IKEF C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 2356503898 XTQQLVJPORCMAK-ROJLUZMGSA-N 430.585 5.206 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356799667 USMIPMYKBLYELR-GLGVSLJGSA-N 428.657 6.620 30 1 IKEF CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@@H]2c2c(F)cccc2Cl)N(c2ccccn2)N1 103919706 FDHUXGCJKMNKPW-NRFANRHFSA-N 442.881 5.276 30 3 IKEF C=CCn1c2c(c(=O)c3cc(Cl)ccc31)C(=O)C[C@H](c1ccc(C(F)(F)F)cc1)C2 27098051 WVBVHAFTIDGCNP-CQSZACIVSA-N 431.841 5.772 30 1 IKEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(-c3cccs3)c(C#N)c2)s1 35984382 IXUYOKHQKZFALL-UHFFFAOYSA-N 431.542 5.798 30 1 IKEF Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cncc(Cl)c1 40404887 BRXRKONANZSXNG-UHFFFAOYSA-N 432.911 5.349 30 1 IKEF Fc1c(F)c(F)c(Cn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc32)c(F)c1F 43574678 RCZCHRNWRVBIRW-UHFFFAOYSA-N 449.128 6.192 30 1 IKEF C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(-c3ccccc3)cc2)=C1O 96142467 GZWYLWIAKMZIQQ-SRUCCPAXSA-N 432.585 6.612 30 1 IKEF CN(CCCCc1ccccc1)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 103245870 CEWRSNJQYOZBFD-LJAQVGFWSA-N 442.578 6.206 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(Br)cc2)nc2ccnn12 169308309 BSZRGJKRHYXHIP-UHFFFAOYSA-N 434.297 5.516 30 1 IKEF C=Cc1ccc([Si](C)(C)COc2cccc(CN(CC)C/C=C/C#CC(C)(C)C)c2)cc1 169977607 FZWMSYRZGDMOJT-ZRDIBKRKSA-N 445.723 6.291 30 1 IKEF CN(C(=O)c1ccccc1)c1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299864513 RORWTHZXKLWOIU-YBPRRNLNSA-N 446.594 6.624 30 1 IKEF N#CC[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329093 XBPLKJAIBCRQSX-JTHBVZDNSA-N 442.273 6.006 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339050 QYTKDLPCWSUZGN-WBJKNQCFSA-N 449.481 6.093 30 1 IKEF C[C@]1([C@@H](C#N)c2c(Cl)cccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544161 MAWAHFOYCQUROE-IUZBSBKLSA-N 440.282 5.727 30 1 IKEF Cc1c(-c2cc(C(F)(F)F)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625917 MQUFZPUVPWLDCY-UHFFFAOYSA-N 429.257 7.339 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(C(=O)C(C)C)oc12 587886683 OYDAZJWKLVRZCQ-UHFFFAOYSA-N 442.342 5.597 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(C(=O)OC)cc(OC)c1OC(C)=O 2356334101 ZFRLLXLAQUFWHD-RNKGKRHBSA-N 428.569 5.748 30 1 IKEF CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5[C@@H]([C@@]6(C)CO6)CC[C@@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@H]1O 2356555448 VSPYYMPPGGHPKR-XHXNQUOLSA-N 442.728 7.238 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1 2356683948 HXCVTTSIJYSHGE-IRSKLOLNSA-N 444.744 8.080 30 1 IKEF O=C(c1ccccc1)c1ccc(-n2c3ccccc3c3ccc4c(c32)C(=O)C=CC4=O)cc1 1655851 RJQNGGVSKXKZSI-UHFFFAOYSA-N 427.459 5.950 30 1 IKEF COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3ccc(C#Cc4cccnc4)cc23)c1 28343560 PYYVPUMDCYDPME-UHFFFAOYSA-N 445.309 5.960 30 1 IKEF N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl 43023615 LENLWAUYDUESCL-SFHVURJKSA-N 442.312 5.898 30 1 IKEF CCOc1cc(C#N)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc12 53229638 UYFPWBVRLOHNJA-UHFFFAOYSA-N 441.878 5.961 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)CN(c1ccc(Br)cc1)C2 64549902 VCTDAWBXQUWICF-UHFFFAOYSA-N 445.788 6.030 30 1 IKEF CCCCCCCCC1=NC(=O)N=C1CCCCCCCC(=O)OCCO[N+](=O)[O-] 66259287 HMKKHVVTWVQZHD-UHFFFAOYSA-N 425.526 5.235 30 1 IKEF CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H](O)/C(C)=C/C[C@@H]12 238735208 VRGWBRLULZUWAJ-TVZGYSQRSA-N 444.612 5.757 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4CCCc5c4[nH]c4ccc(C)cc54)[C@H]3C[C@H]12 504109548 LJQXLSPSQISBRZ-RDROBAGYSA-N 432.608 5.758 30 1 IKEF biogenic CCOc1cc(/C=C/c2nc3cc(C#N)cc(Br)c3[nH]2)ccc1OC(F)F 587130088 JWNIUJBLQUHSQX-GQCTYLIASA-N 434.240 5.368 30 1 IKEF N#CCc1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621687 ZMVUVHPUTMLTSV-UHFFFAOYSA-N 430.103 5.302 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)cc1OCc1ccccc1 587900444 MHUYNCNDEYBXKH-UHFFFAOYSA-N 448.946 6.283 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccc(Cl)cc1)N2C 653721791 YNMMIXXWCBSETH-HSZRJFAPSA-N 429.992 5.979 30 1 IKEF Cc1cc2c(cc1F)[C@](c1ccc(C#N)cc1)(c1ccc(CN3CCCCC3)cc1)NCC2 962147729 QCJAKDBRWIGTDM-LJAQVGFWSA-N 439.578 5.429 30 1 IKEF CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1 1857596760 LQNOFDQOLMVSAM-UHFFFAOYSA-N 441.331 5.348 30 1 IKEF COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)cc3)sc2c1 1857653290 QZCLLNGJWCCQSN-QXMHVHEDSA-N 434.492 5.928 30 1 IKEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@]12O[C@@H]1CCCC2=O)OC 2356789287 DCQVCWXEFXQBGF-KIFXHHALSA-N 440.024 5.218 30 1 IKEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)(C[C@@H]3[C@H]4OC(=O)C[C@H]3[C@H](OC(=O)CC(C)C)O4)[C@H]12 2356791701 IWNWROHMHZHLGJ-NKXHVFROSA-N 432.601 5.626 30 1 IKEF CC(C)(C)c1ccccc1/N=C(\O)Nc1nc([C@H](N)Cc2ccc(Cl)cc2)cs1 82078341 DQVTUGVICCZVMX-QGZVFWFLSA-N 428.989 5.994 30 3 IKEF Cc1cc([C@H](O/N=C/C(=O)O)C2CCCCC2)ccc1OCc1ccc2ccccc2n1 13557884 YHFSQWGFSICIDD-MOLSVDMISA-N 432.520 5.831 30 1 IKEF C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)O[C@H]3O)[C@H]2CC[C@H]1C 28826831 HHSBIALSWGATOE-KSGTUPEBSA-N 444.612 5.635 30 1 IKEF C=C(C)[C@@H](O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 40425319 WXSZYFSBLQQISH-CZSACIGHSA-N 442.728 7.306 30 1 IKEF C[P@@](=O)(Oc1ccccc1)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1 49067938 FFMQKRQWPKFBHX-NTDWGQRMSA-N 441.514 6.063 30 1 IKEF CCCCCCCC/C=C\CCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12 49774729 PLBRTTUILORDMU-KHPPLWFESA-N 433.680 9.525 30 1 IKEF C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1OC 71340684 AGFFJVKJDNJCRQ-OWNNVSBGSA-N 431.326 5.748 30 1 IKEF C=C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153343158 NJBMGUDGYKNMIJ-QQOIYKTLSA-N 430.673 5.496 30 1 IKEF N#Cc1cc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2cc1C(F)(F)F 587068858 AVWLGHXGJKLCKC-UHFFFAOYSA-N 427.813 6.353 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)c(C(F)(F)F)c2)N1 587712315 OJWWEXJPSWTWQR-YPMLDQLKSA-N 445.229 5.438 30 1 IKEF COc1ccc(N2/C(=N/c3ccc(C(F)(F)F)cc3)SC[C@@]2(O)C(F)(F)F)cc1 653870708 ISJUOMPERSGTDP-MKCIMWKDSA-N 436.377 5.206 30 1 IKEF N#Cc1ccc(NC(=S)N2CCN(C(=O)CC3CCCCC3)C[C@H]2c2ccccc2)cc1 1857615004 HIFHYIOTKDDFNU-DEOSSOPVSA-N 446.620 5.111 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1CC3)C(C)C 2356555370 SCNVZHXBWGDYGK-REZAXBFBSA-N 440.712 7.514 30 1 IKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4=C(C)C(=O)CC[C@@H]4[C@@H]3C(=O)C[C@]12C)C(=O)O 2356593894 AZHNBRFDDOPONL-GGPSEALISA-N 440.624 6.151 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 4027385 XWMMEBCFHUKHEX-CYWFXMDZSA-N 426.729 8.025 30 1 IKEF in-vitro O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1 13557771 SCTIXAMIFVCHIB-XOTBCMANSA-N 432.520 5.912 30 1 IKEF C/C(=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557913 USBHSZPRMPADOE-UEYTXEIUSA-N 432.520 5.912 30 1 IKEF N#CC(CCCN1CCC(O)(c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1 13802022 KWLNONKLAYNCDH-UHFFFAOYSA-N 428.551 5.399 30 1 IKEF C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 14720224 XWMMEBCFHUKHEX-KTRAIOBGSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1 43482094 GPPOEZFRRPLORQ-JTHBVZDNSA-N 448.604 5.015 30 1 IKEF CCCCCCCCCC(=O)S[C@H](COCCC(C)(C)C)CO[P@@](=O)(O)OC 44265030 KCVLFSPACACCCL-GOSISDBHSA-N 440.583 5.972 30 1 IKEF C[C@@H](NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 45357224 KBIYVGIDQMDTMC-WNIQNGNASA-N 430.529 5.336 30 1 IKEF CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1 49068919 ILQPFWGPYWQTHJ-VSFZPWCASA-N 449.570 5.503 30 1 IKEF Cc1cccc(O[C@@H](C)C(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)c1C 59062073 ZVOMOPDMDAIREY-QRPHSONGSA-N 445.600 6.208 30 1 IKEF CC1=C(C)C(=O)C(CC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 59498717 PXMRUFUVYOGJJN-YTFSRNRJSA-N 430.717 8.647 30 1 IKEF biogenic CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2=CC[C@@H](O)CC2)cn(O)c1=O 66075128 BFJKFLDLQKCOHR-BFIBXSCBSA-N 441.568 5.033 30 1 IKEF COc1nc(-c2ccccc2)cc(-c2c(-c3ccc(F)cc3)nc3c(C)cccn23)c1C#N 95592939 SEVLVBAFSCVZKR-UHFFFAOYSA-N 434.474 6.058 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(OC)c(Br)ccc2c1OC 587902708 MWLOHUKRLQUDFM-UHFFFAOYSA-N 431.713 5.681 30 1 IKEF CCCCCCCCn1cc(CNC[C@@H]2CCC3(CCCC3)O2)c2ccc(OC)cc21 1857631513 GNCCLNANGXOSSK-DEOSSOPVSA-N 426.645 6.592 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC(C(=O)O)C(=O)O 1911580517 RMRPLRGGSVZVIV-KTKRTIGZSA-N 426.594 6.133 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@@H](CC(=O)O)[C@H]1CCN 2356446096 YAXGIBQUYKSCLN-JVYGEBFASA-N 427.673 7.008 30 1 IKEF CCOc1ccc(N/C(CSC(=S)N(CC)CC)=N/c2ccc(OC)cc2)cc1 31284163 IEIRTQHMYQQWSP-UHFFFAOYSA-N 431.627 5.596 30 1 IKEF CCCCCCCCCCCCCCC[P@@](=O)(O)O[C@H](CC(=O)O)C[N+](C)(C)C 43356567 MUHCFQDKSQLITD-OAQYLSRUSA-O 436.594 5.829 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(C)=O 59207478 MFOXXIXJPXEQEN-CYYJNZCTSA-N 448.820 11.294 30 1 IKEF in-vitro C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(O)CC[C@@H]1OC(=O)NCCCCC 71329954 LUTXCNBKXGDNAJ-ZYRXRKCNSA-N 433.633 5.385 30 1 IKEF CC(C)Cc1ccc([C@H](C)C(=O)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 82158101 TWUWOIUVUMLCKZ-VEMGOHLESA-N 430.504 6.253 30 1 IKEF CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84596811 DKYMTNLAPMZNMP-DYCQUIRCSA-N 430.632 8.528 30 1 IKEF C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 95635605 KHWWMKHRNJOWOY-AQRHDOMBSA-N 426.729 8.645 30 1 IKEF in-vitro CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 101654791 RXXNCEAUEXFOIA-DMECOBTMSA-N 443.590 5.591 30 1 IKEF CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C#N)[C@@H]1c1ccco1 169687575 VLGNBKDCFADHPG-JLTOFOAXSA-N 447.343 5.701 30 1 IKEF N#Cc1cc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2cc1C(F)(F)F 587016482 BKTUXKWOCQTKHK-UHFFFAOYSA-N 436.422 5.869 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2Br)N1 587675270 AMWHGKCZPXXFPY-ZMZPIMSZSA-N 438.138 5.042 30 1 IKEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587716314 ZQCXOQOIXLENCX-RBZFPXEDSA-N 442.294 6.351 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C#N)c(C#N)cc2[nH]1 587964794 IDGRBNDYLICXTC-ALEJVFCPSA-N 442.607 6.243 30 1 IKEF CCC(=O)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc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r)C[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 29465588 YKTSKBOTCVIZNZ-LJQANCHMSA-N 426.354 6.702 30 1 IKEF C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350298 RMHQJORXOPJQKI-WYIKTGHGSA-N 441.619 5.757 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C#CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791797 KRSRSAUITIENKH-RJIQBCAVSA-N 440.668 5.708 30 1 IKEF COc1cc([C@@H](CC=C(C)C)SC(=O)CC=C(C)C)c(OC)c2c1C(=O)C=CC2=O 40404248 IXCUBFUGLUJQQB-HXUWFJFHSA-N 428.550 5.653 30 1 IKEF Cc1cc(O)cc2c1O[C@@](C)(CC1=C3C[C@@H](O)C(C)(C)O[C@H]1C(C)(C)CCCC3=O)CC2 40874414 ZTHCYPHYCZDHSI-LSCGWGKXSA-N 442.596 5.179 30 1 IKEF biogenic C=C(CC)C(=O)c1ccc(OCC(=O)Nc2nc3ccccc3s2)c(Cl)c1Cl 40933575 DOXUWPCLXIXGAQ-UHFFFAOYSA-N 435.332 5.770 30 1 IKEF CCCCCCCCCCN(CCOc1ccc(CCC(=O)O)cc1)c1ccccn1 43450476 HUZVOZLCACKRNN-UHFFFAOYSA-N 426.601 6.125 30 1 IKEF CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCCC2 72116520 MNUFBGVKCOWOIH-UHFFFAOYSA-N 442.796 9.294 30 1 IKEF Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1 84619888 BHRLKNGALUJENZ-OOAXWGSJSA-N 446.486 5.349 30 1 IKEF CC1=C(C)[C@]2(O)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC2=CC1=O 95626204 CSHBKBJSGSRKLB-MPPVQRIUSA-N 432.689 7.529 30 1 IKEF in-man COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176438 WVBPRJPQPGZBKU-QFIPXVFZSA-N 447.556 5.939 30 1 IKEF CCCCCCCCCCCCCCCCOC1COC(/C=C/c2ccccc2)OC1 100035277 OZQPVRKHFFASIV-QURGRASLSA-N 430.673 7.939 30 1 IKEF COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(C)/C=C(\O)c1ccccc1 100928029 IGPDZIOVBHZZNO-QDWOTNPQSA-N 429.516 5.410 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1C(F)(F)F 103910120 DLZKZCCFKWBMRP-IDDFADGGSA-N 447.478 6.142 30 1 IKEF N#C[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(Cc4cc(F)ccc4F)nc23)C1 169312988 RIKCAZAASOESHX-HNNXBMFYSA-N 447.464 5.373 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3C4=CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H]1C 255200659 BOYVKVMKUNPPFR-GWFBDDGESA-N 428.701 7.156 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2 587482527 OJDANNAUHCYCAS-BTYSJIOQSA-N 442.684 8.550 30 1 IKEF N#Cc1cccc(C[C@@]2(c3ccc(Cl)nc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587499028 KJDSGQRIGPYMCB-SANMLTNESA-N 428.919 5.589 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc(C#N)cc3)cc2)N1 587742207 QKDLTTGJYQDKPL-QKFKETGDSA-N 437.312 5.876 30 1 IKEF CC(C)n1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cn1 587881989 IPCUFXWRSRSFBU-UHFFFAOYSA-N 426.347 5.148 30 1 IKEF Cc1sc2c(c1C)CCN[C@@]2(C[C@@H](C#N)c1cccc(Cl)c1)c1ccc(Cl)cc1 963016748 ZXVYDYLPIVZDFE-UUOWRZLLSA-N 441.427 6.759 30 1 IKEF Cc1ccccc1COc1cccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963193001 JQUCGSVQIXYSTE-IOWSJCHKSA-N 444.578 6.786 30 1 IKEF CCCCCCCCn1ccc2ccc(OCCCN3CCC4(CC3)OCCCO4)cc21 1857637801 JSKJIWWEOYLMGE-UHFFFAOYSA-N 442.644 6.000 30 1 IKEF C=C(C)[C@](O)(CO)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356432221 UKAKQBVHJAEXJL-ALQMLUSFSA-N 430.673 5.642 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]12 2356571552 URAYCVPBPUEOAM-XPRAATSESA-N 426.729 8.025 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CCC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]45C[C@]35CC[C@@]12C)C(C)C 2356607371 INMUZOBPSGXABB-RSCVXINVSA-N 440.756 8.415 30 1 IKEF C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@@H]1CC2(C)C 2356753256 IDXNLQKMEICNRE-PHEUYXDDSA-N 442.684 6.169 30 1 IKEF Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1 34799972 PTARQPWAPBTGAG-UHFFFAOYSA-N 444.897 5.574 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCc1c(O)c2cc(C)c(C)cc2oc1=O 43589875 XZBQEIXWQKADET-QXMHVHEDSA-N 440.668 8.695 30 1 IKEF CN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 64553160 LMAOLTCJUKJMHP-HZHRSRAPSA-N 442.411 7.217 30 1 IKEF 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C=C(C)[C@@H]1CC[C@@]2(C)C3=CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O 238760221 ZKZFSXNXILKKRB-HJPLSKARSA-N 440.712 8.429 30 1 IKEF C=CCOc1cc(Cl)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587691139 CHXDCQYEOYOCAR-PRWKNARSSA-N 440.740 5.439 30 1 IKEF COc1ccc(Cl)cc1C#CC(Br)=C1CCN(C(=O)OC(C)(C)C)CC1 587898404 HPRXHPMDKMMJON-UHFFFAOYSA-N 440.765 5.380 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc2ccc3cc(Br)cc4ccc(c1)c2c34 587907226 HCUMJVWONHBGII-UHFFFAOYSA-N 445.743 7.408 30 1 IKEF CC1(C)CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@@H]4C[C@@H]4O[C@@]43[C@H]2C1 685935309 FEICVHTUVUPNSC-UITWYBAMSA-N 442.728 7.380 30 1 IKEF biogenic,in-vitro COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCCCC#N)c1cccc(Br)c1 963629319 BAJSZSQMELGUIH-WAIKUNEKSA-N 443.385 5.328 30 1 IKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C)C(C)C 2356493947 LVXJNUXICMTKGS-OMHCGGSISA-N 426.685 6.932 30 1 IKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@]35CC[C@]12C 2356538087 RAXVMQSGYOTCDT-QEAOOMFGSA-N 427.629 6.049 30 1 IKEF CC1(C)CC[C@]2(C)C[C@@H]3O[C@]34[C@](C)(CC[C@@H]3[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2C1 2356721282 ZUCXMHZHKCPFGP-IIGDBILNSA-N 442.728 7.380 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6CC[C@H](CCO)[C@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356725805 UJRANROAICYYSX-QPAPOSEBSA-N 449.723 7.105 30 1 IKEF CC(=O)O[C@@H]1C[C@@]2(C)C=C([C@H]3CC(=O)C(C)=C[C@H]3O)CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 38654738 JANWLMMGERLQDI-MMKNOJKJSA-N 428.613 5.393 30 1 IKEF Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)Nc5cccc(C#N)c5)cc4)cc3)[nH]c12 45189249 BNZZQSWGLKOZAQ-UHFFFAOYSA-N 443.510 6.721 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F 49802218 CAINANTZOVVNLF-KTKRTIGZSA-N 434.480 8.426 30 1 IKEF in-vivo C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(C#N)cc1 73280768 SVQXGZDRMAOVTM-SLXVDYOZSA-N 445.603 5.292 30 1 IKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl 73295937 FHKXRISBOQGGIA-UHFFFAOYSA-N 433.960 7.345 30 1 IKEF CC1=CC(=O)C=C[C@@H]1/N=N/c1ccc(/N=N/c2ccccc2)c2cc(S(=O)(=O)O)ccc12 84403503 ZMEZJSVGPXLJQM-AHQOBRSLSA-N 446.488 6.039 30 1 IKEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccccc1 95583262 MELSZUPTQDXPSV-UHFFFAOYSA-N 433.514 5.275 30 1 IKEF N#Cc1cc(S(=O)(=O)Nc2cncs2)ccc1Oc1ccccc1-c1ccccc1 95585335 LWVVWZPHFBYSPB-UHFFFAOYSA-N 433.514 5.275 30 1 IKEF Cc1ccc(-c2c(C#N)c(N)nc3c2SC2(CCCCC2)N3c2ccc(F)cc2)cc1 96932568 QANRLAGBXKIVAR-UHFFFAOYSA-N 430.552 6.554 30 1 IKEF C=C(CC[C@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)C(C)C 118919838 TXNNVGFGCZGHTJ-KLALKYMRSA-N 432.689 5.576 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255218612 HTOKINSHSFFGAX-LTKLCSPJSA-N 430.673 5.641 30 1 IKEF COc1ccc(/C=C/C(=O)c2cc(C/C=C(\C)CCC=C(C)C)c(OC)cc2OC)cc1 299861897 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CCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCC 2356421539 NFYUMJKUNMQBQS-UHFFFAOYSA-N 448.864 12.505 30 1 IKEF C=C[C@@H]1[C@H](O)C[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)O 2356490452 JCKMCGRZLQGGCS-SIXDWOEFSA-N 442.684 7.010 30 1 IKEF C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C 2356516889 NPIVGUZJVICOLJ-LNZNSPOBSA-N 428.745 8.415 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](OC)CC[C@]5(C)[C@@H]4CC[C@@H]3[C@H]12 2356529347 CRNBAZYQFPUUPQ-VAVJZYNJSA-N 426.729 8.289 30 1 IKEF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@]2(C)[C@H]1CC=C(C(=O)O)[C@@H]2C=O 2356627230 AYHRXZJQXUDDKY-CBJRUXDWSA-N 444.612 5.425 30 1 IKEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccccc5)c4)o3)cc21 3595508 LHVSUNXSDJXWDG-UHFFFAOYSA-N 447.498 5.379 30 1 IKEF N#C[C@H](c1cccc(Cl)c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729158 FYZXXCWVPPJHHN-AREMUKBSSA-N 443.978 5.271 30 1 IKEF Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccccc1Cl)c1ccccc1Cl 17188685 PFEICYROMYNSQH-KOUWUHRQSA-N 436.302 6.006 30 1 IKEF N#Cc1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O 26023993 DOJFGABESYVMQD-BLTLMDCKSA-N 436.898 6.532 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 27418691 PSWKLSOBPNHZSY-XJPVESGYSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2ccccc2)c2ccccc2)n1 36331271 CNDPIUXURHOCNR-RUZDIDTESA-N 447.627 6.113 30 1 IKEF C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 37229436 XWMMEBCFHUKHEX-KDXDWUEUSA-N 426.729 8.025 30 1 IKEF in-man CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(=O)O)[C@@H](C=O)[C@@]3(C)CC[C@@H]12 45285666 AYHRXZJQXUDDKY-FKIMKXKBSA-N 444.612 5.425 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@](C)(O)C[C@H]4[C@]3(C)CC[C@@]21C 45496293 LLINHWDEBZOLGN-CVDLMKFLSA-N 436.592 5.537 30 1 IKEF Cc1ccc(CS(=O)(=O)/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 64553257 BSMXFTMXLBAWBV-HYARGMPZSA-N 445.367 6.141 30 1 IKEF CC/C=C/CCC[C@@H](C)CCCCCCCCCCCCCCCCCCCCCCC 86051413 NEIFCRYWKMLIFK-QOTRZAFLSA-N 448.864 12.361 30 1 IKEF endogenous,in-man CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2cccc(C)c2)c1 169977691 RPOZVVKJGZOPKY-PKNBQFBNSA-N 433.712 5.956 30 1 IKEF COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)c2ccccc21 204988629 ZQGIPIQLEWFXQC-XMJNPIQJSA-N 433.555 5.319 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299819493 BFTLGLGNLAVSON-JVEYZHRNSA-N 444.704 5.943 30 1 IKEF Cn1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587341576 JVHTXKQXGUMVCN-RSXGOPAZSA-N 426.447 5.191 30 1 IKEF COc1cccc(-c2cc(C(C(C)=O)=C3SCCCS3)nc3c2oc2ccccc23)c1 587366185 KUTACVUWUMFMSN-UHFFFAOYSA-N 447.581 6.784 30 1 IKEF N#C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542727 JCCAGWKMSMYLMC-WTGRHJARSA-N 426.255 5.337 30 1 IKEF Cc1c(-c2ccc(-c3ccccc3F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625249 DGRSMGMYXZJZBE-UHFFFAOYSA-N 437.358 7.987 30 1 IKEF C=C[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587677886 IVOIDOANGGEDDM-VOJFVSQTSA-N 425.139 5.315 30 1 IKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3c(OC)cccc3OC)cs2)cc1OC 1857600229 HXKHCHXKMCRHDG-XFKZWWPLSA-N 439.537 5.346 30 1 IKEF C[C@](O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857606098 ZRNPQQGGBOHPFT-KRWDZBQOSA-N 448.388 5.078 30 1 IKEF C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)COC(=O)C=Cc1ccc(O)cc1 2356416209 LOUZXPCOHWEXGD-KFADFNFCSA-N 434.620 7.250 30 1 IKEF C=C(C)[C@H](O)CCC(C)=C1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356679392 SINJQHVBOHLSEI-MXHWCNAISA-N 440.712 7.204 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C(=O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 2356793938 HQVGFDIPCNTBAW-GSQZJACHSA-N 426.641 5.865 30 1 IKEF C=C(CSc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 40401175 AAAUCJJEASDVLN-UHFFFAOYSA-N 428.497 5.918 30 1 IKEF CC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45335655 IMKBAQWLEDSCAP-IBGZPJMESA-N 449.904 5.494 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 82051140 FVWJYYTZTCVBKE-DBVKYTMUSA-N 442.728 6.997 30 1 IKEF C=C(CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)C(C)C 96014959 RBDGMBLJLFFILO-HVCSHQRCSA-N 440.756 8.581 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CSC2CCCCC2)[C@@]13C(=O)O 102208232 WTZKICADKVBVGA-ACXBYKOSSA-N 430.654 5.977 30 1 IKEF CCCCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599813 HRNFKZYBXIUAKP-LSYYVWMOSA-N 438.608 7.814 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc(C(F)(F)F)cc2)N1 587710817 FJCJYHWXUIKHSV-RUHJCQMXSA-N 430.239 5.165 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(OCC(=O)Nc2cccnc2)ccc2ccccc12 587911632 YDTMFSHXEVXUHX-UHFFFAOYSA-N 442.902 5.314 30 1 IKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCCc2cc(C#N)ccc21 963854335 OGNLDQZNRGMJGI-JIPXPUAJSA-N 446.547 5.083 30 1 IKEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](c2cncs2)C2=C(CCCC2=O)N1 1857569146 CMKNLJRLJHDGQO-LJQANCHMSA-N 434.348 5.057 30 1 IKEF CCCCCCCCCCCCN1C=CC(=CC=C2C=Nc3ccccc32)c2ccccc21 1857623446 QBGDRSUZERVYSY-UHFFFAOYSA-N 438.659 9.124 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H]1C[C@@](C)(O)C(=O)O1 2356400733 IJNDMZIDDKVXHR-LLUDZSJLSA-N 428.613 5.249 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@@H]2CC[C@@]13C 2356434654 ZWJJZSZLOBLNHB-IGTXKRSFSA-N 426.641 5.433 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C=O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356502136 YTPAERFJSRKUSQ-PCDYCPKGSA-N 440.712 7.370 30 1 IKEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(=O)[C@H](C)CC)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356615717 MFXZERJGESJYPE-MCEIMYPTSA-N 430.585 5.732 30 1 IKEF C=C(C)[C@H](CC=C(C)CCC=C(C)CCC=C(C)C)CCC(C)=CCCC(C)=CCO 2356652414 AUDADELPAKYMJB-SSEXGKCCSA-N 426.729 9.433 30 1 IKEF C=C(C)[C@H]1CC[C@H]([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]23C)C(=O)O1 2356660335 JXNZJVUTMDXVNJ-BKCCUZSISA-N 448.647 6.445 30 1 IKEF CC(C)=C1CC([C@@H]2CC[C@]3(C)[C@@H]2CC[C@H]2C4=C(CC[C@@]23C)C(C)(C)[C@H]2CC[C@H]4O2)=CC1=O 2356775495 NNUMQZNZQGQGCN-FQLHUKLFSA-N 434.664 7.349 30 1 IKEF CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C 8035746 MWTCQRUHLHPMAV-PMVDBGLNSA-N 439.640 6.744 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2nc3ccccc3n2C)cc1)C1CCCCC1)C(=O)O 13557868 IUJPEULHUBJJEE-FXZATJRASA-N 435.524 5.251 30 1 IKEF N#CC1(c2ccccc2)CCN(CCCNC(=O)[C@H](c2ccccc2)C2CCCCC2)CC1 29388473 ZZLUJXKQWVKZFY-HHHXNRCGSA-N 443.635 5.414 30 1 IKEF CCC[C@@H](c1nnc(C)n1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43013825 XBBPOZPLTBYZHN-NRFANRHFSA-N 428.367 5.850 30 1 IKEF C=C(C)CN(CC)c1nc(NCc2ccccc2OCC)nc(Oc2ccc(OC)cc2)n1 82065834 BQCHHNUYXOVXMC-UHFFFAOYSA-N 449.555 5.086 30 1 IKEF C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 84713579 JPQKOFJOMMCDGV-AREMUKBSSA-N 439.559 5.718 30 1 IKEF C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(O)cc3)ccc21 84742416 SLQDUXPNRLHRBC-UHFFFAOYSA-N 426.560 5.899 30 1 IKEF Oc1ccccc1/C=N/C1=C(c2nc3cc(Cl)ccc3s2)[C@@H]2CCCC[C@@H]2S1 96915058 VBRBXZMKPVRVQF-OOVHRPBYSA-N 426.994 6.749 30 1 IKEF O=C1CN2/C(=N/c3ccc4ccc5cccc6ccc3c4c56)OC[C@H]2CN1C1CCCCC1 96915410 YWKDVPYTJJQIDI-IOLSIOFCSA-N 437.543 5.447 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 104076721 XQLRVMIEVXUAFL-MZGGPTSESA-N 431.488 5.180 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118936882 HUNLTIZKNQDZEI-WXMCXOSUSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=C(C(=O)C[C@@H](C)[C@@H]1C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 169358817 ZBIUJNBNGDFYLA-KUYZWEIGSA-N 440.668 5.993 30 1 IKEF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O 255258130 PCIZFQVDNDHRPP-WXHHFROQSA-N 428.657 5.657 30 1 IKEF N#Cc1ccc2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c2c1 587077931 ZPNMYDGUBQPHET-AQTBWJFISA-N 432.914 6.790 30 1 IKEF C=CCc1c(/C=C/[C@@H]2C(C)=CCCC2(C)C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099207 CSTSKYSMVUXIAN-YFDWJFFGSA-N 433.595 7.879 30 1 IKEF O=CCCC[C@@]1(Cc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338659 UHXJNEFBTIZQKB-RSXGOPAZSA-N 436.454 5.380 30 1 IKEF COc1cc2c3c(c1)O[C@@](C)(c1ccc(Oc4cccc(Cl)c4C#N)cc1)[C@@H](C2)C3=O 587424056 WWXAKIWACQQSAA-DFBJGRDBSA-N 431.875 5.675 30 1 IKEF Cc1ccc(C(=O)/C=C\c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 587965277 IZSQGLWUAZBWBQ-SREVYHEPSA-N 425.204 5.429 30 1 IKEF C=CCn1c(C)cc([C@]2(CC#N)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1C 962640818 MHCSUOSPHOOTMS-WNJJXGMVSA-N 436.603 5.195 30 1 IKEF CN1CCc2c(Br)cccc2[C@]12CCCC[C@@H](B1OC(C)(C)C(C)(C)O1)C2 963269281 HPZVLHYHKULSCX-OPAMFIHVSA-N 434.227 5.559 30 1 IKEF O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2[nH]c(-c3ccncc3)nc21 1857756233 YNYXAUDOILNQIE-UHFFFAOYSA-N 441.537 5.647 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356530592 GPCQIPUVKXSNKM-XODKCYJPSA-N 430.673 5.737 30 1 IKEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)OC)CCC[C@]43C)(C2)[C@H]1OC(=O)c1ccccc1 2356607108 PZYCZXMRIHVUBG-CMHQINLPSA-N 436.592 5.964 30 1 IKEF C=C(O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356740374 DBCBKOCKXNAJLA-BRKFCPSDSA-N 428.701 7.520 30 1 IKEF C/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1ccncc1 13904301 NXAGVGKQFQTDAH-GOPJUIEXSA-N 444.531 5.222 30 1 IKEF C=C1/C(=C\C=C2/[C@H](C)CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 205711236 ABPHYVLIZSJDDM-YEIVUYKJSA-N 430.673 5.951 30 1 IKEF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C/N=C/c1ccc(C(F)(F)F)cc1 299837321 QAUREKNYQZXPLW-ONMUPNJASA-N 441.581 7.958 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708214 ZYOGMPBXAFMZTO-QZTNRIJFSA-N 442.172 5.346 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(OCc2ccccc2)c1 587875500 WAWVEYXTWPUTHK-UHFFFAOYSA-N 438.354 5.477 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C)c(C)cc2[nH]1 587958134 ARXFQNCJFKIWCZ-QXMHVHEDSA-N 438.744 9.930 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(N)ncc2[nH]1 587959315 LKQABDYFWUQRMC-MDZDMXLPSA-N 426.693 8.290 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C(N)=O)c2[nH]1 587965220 PVYZJZKKIGRBQI-MASYSSOZSA-N 435.612 5.598 30 1 IKEF N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1 653700836 URSFJBVFWHGGHN-UHFFFAOYSA-N 437.465 5.684 30 1 IKEF CC[C@]1(Cc2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189351 CMVFLTVUAWJWFF-UIOOFZCWSA-N 435.398 6.964 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@@]1(C)[C@H](CCC=O)C(=C(C)C)CC[C@H]1C 2356312380 VNBRFEUEYRHQBM-MJLPRTPSSA-N 426.729 9.554 30 1 IKEF C=C1[C@H]2CC3=C(CC[C@H]4[C@@]3(C)CC[C@H](O)[C@]4(C)C(=O)O)[C@H]2CC[C@H]1[C@H](C)CCC=C(C)C 2356874259 YUEXLVNRFHBHKG-VTMKWGGYSA-N 440.668 6.930 30 1 IKEF C[C@H]1[C@H](C)CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 29544410 TWHPXTKPYPWOTN-MCVUUYPLSA-N 438.696 7.412 30 1 IKEF N#Cc1c(NC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)oc(-c2ccccc2)c1-c1ccccc1 104266637 SPLDJWQKNDEDDN-WMQCIHAUSA-N 438.483 5.179 30 1 IKEF CC(C)=CC(=O)[C@@H](O)/C(C)=C/CC/C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 238787920 GMQYRVFAOONCKK-DFFSTSMJSA-N 426.597 6.134 30 1 IKEF CC(=O)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257378139 AMXGJXIRRJIMHZ-KUGZJDPWSA-N 428.701 7.204 30 1 IKEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc(NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1 587904250 GLRHEXIFDIZEQG-UHFFFAOYSA-N 436.851 5.405 30 1 IKEF Cc1sc2c(c1C)CCN[C@]2(C[C@H](C#N)c1cccc(Cl)c1)c1ccc(Cl)cc1 963016737 ZXVYDYLPIVZDFE-HOYKHHGWSA-N 441.427 6.759 30 1 IKEF CCCCCC[C@@H](C)OC(=O)CC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 28221998 PWVDOQNTUBABHM-POICXBNUSA-N 444.595 6.159 30 1 IKEF CCCCCCCCCCCCn1nnc([C@H](C(=O)NC(C)(C)C)c2ccccc2)n1 36331080 BKRNSKVEUPYRRO-JOCHJYFZSA-N 427.637 5.641 30 1 IKEF Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nnc1Cl 95605232 CMQRBQGCJJYQNH-UHFFFAOYSA-N 429.705 5.917 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(C)sc1SC 104085563 OKQRMTLLZHTISP-DMECOBTMSA-N 439.602 6.153 30 1 IKEF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@H]3O[C@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO 137551169 DIFSFFZHWQSHBX-MZCNMVMBSA-N 448.688 5.387 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@H]1C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 169358819 ZBIUJNBNGDFYLA-KAXFLKAASA-N 440.668 5.993 30 1 IKEF CC(C)C1=C2C3=C(C[C@H]4C(C)(C)CCC[C@]4(C)C3=C(O)C1=O)C(=O)[C@]21CC[C@]2(C(C)C)C[C@H]12 169641498 CTGGVCKBMLNHNX-WLHXYQFRSA-N 448.647 6.892 30 1 IKEF CC1(C)CC(=O)C=C(c2ccc3[nH]nc(-c4cc(N5CCC(F)(F)CC5)ncn4)c3c2)C1 225560012 BNJMAIOOVQAZCK-UHFFFAOYSA-N 437.494 5.028 30 1 IKEF C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C\c2ccccc2)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 238789482 CECZLHJZSYFSLY-GXXKERQESA-N 448.603 5.526 30 1 IKEF N#Cc1ccccc1SCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586964663 JCCMTAABQQJLLR-UHFFFAOYSA-N 428.233 5.388 30 1 IKEF C=CCc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586986423 MBQWDKGLSWJKEX-UHFFFAOYSA-N 431.413 6.566 30 1 IKEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(C#N)cc(Br)c2[nH]1 587045067 ZVMUCTHMZQJVBF-UHFFFAOYSA-N 427.085 5.188 30 1 IKEF CCCCOc1ccc(C=Nc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587386497 JZKCUAFPSJVCRD-NDEPHWFRSA-N 442.559 6.387 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587480660 FQNJZDFBUNYGRJ-CUNXSJBXSA-N 435.564 5.929 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC=C(C)CCC=C(C)CC[C@H]1OC1(C)C 2356340806 YOXYJGZFQYXPHZ-SWXLDMAGSA-N 442.728 8.167 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C 2356419645 ZBGRMKZSJNJFTN-KYJUHHDHSA-N 426.729 9.816 30 1 IKEF C=C(C)[C@@H]1CCC(C)=CCC[C@](C)(Cl)[C@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 2356560181 UAHZWYSHSHABFU-XQUALCHDSA-N 441.008 5.259 30 1 IKEF CC=C[C@@H]1C(C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)=CC(C)=C2CC[C@H](C)C[C@H]21 2356606139 FCQPLAILVSLWDT-ONGXBYRLSA-N 431.532 5.933 30 1 IKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@@]21C 2356635405 YSRHZXLRKUQZHV-BKBUCONMSA-N 426.641 5.577 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C(=CCO)[C@H]([C@]3(C)CC[C@H](O)C[C@H]3O)CC[C@]21C)C(C)C 2356792585 JWRJEOLXHGWEOF-JWZVZADBSA-N 432.689 5.888 30 1 IKEF COc1ccc2nc(N/N=C/C(C)=N/Nc3cc(C)c4cc(OC)ccc4n3)cc(C)c2c1 5580885 VPNZSDZFAAISSE-ASCTXYMMSA-N 442.523 5.303 30 1 IKEF COc1ccc([C@](C#N)(CCCNC(c2ccccc2)c2ccccc2)C(C)C)cc1OC 13556912 KTWRVIHCGKMOOU-LJAQVGFWSA-N 442.603 6.281 30 1 IKEF C=C[C@@H]1[C@@H](O)C[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O 29327162 JCKMCGRZLQGGCS-IRUUMJFPSA-N 442.684 7.010 30 1 IKEF C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 33832337 MQYXUWHLBZFQQO-CWFQSGEHSA-N 426.729 8.025 30 1 IKEF CCCCCCCCCCCCCCC[C@@H](O)C[C@@]1(OC)CCC2(C=CC(=O)C=C2)O1 43617325 LOBKLUVDTHVJSR-XNMGPUDCSA-N 434.661 6.806 30 1 IKEF biogenic,in-vitro Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 45319786 XNQDZSZLXRFJKH-IFRROFPPSA-N 443.153 6.031 30 1 IKEF O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCN(c2ccccc2)CC1 72183690 MHQAPPGRSYAKPS-ROMGYVFFSA-N 443.334 5.139 30 1 IKEF Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C\C(=O)c2ccc(Cl)cc2)cc1 96907812 VKRYTAGGWCTJPF-NVNXTCNLSA-N 433.338 7.051 30 1 IKEF CC(C)c1cccc(C(C)C)c1Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1 118352698 ZQEOMQSXXHZIRR-UHFFFAOYSA-N 439.600 5.863 30 1 IKEF Cc1[nH]c(=O)c(Br)c(Oc2cc(Cl)cc(C#N)c2)c1Cc1ccccc1 140168455 ZUWGSIRYVVRFFQ-UHFFFAOYSA-N 429.701 5.354 30 1 IKEF COc1ccc(C=Nc2ccc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc2)cc1 587103039 CXAZNCZDSLTOPZ-UHFFFAOYSA-N 440.502 6.872 30 1 IKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587109770 UGRLHLXBIKDCAN-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF CCCCCCCCCc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N[C@@H]1CCCCC1=O 587630823 DKRSJJBUMGJQHO-QGZVFWFLSA-N 434.983 6.495 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2OC(F)(F)F)N1 587724124 ZLFQEDRTZOFBDA-VOJFVSQTSA-N 443.238 5.178 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(S)n2-c2cc(C)cc(C)c2)cc1 587918821 KEDLXRMAZCIPCF-UHFFFAOYSA-N 445.975 5.902 30 1 IKEF CC1(C)CC[C@H]2C(=O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1772570568 SBNGNIDPJFOTRN-LQCQAXJNSA-N 442.684 6.169 30 1 IKEF C=C(CC[C@H](C)[C@@H]1C(=O)CN=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3)C(C)C 2356467952 LIAHCFXFXZCVJN-NBPXAQNLSA-N 425.657 6.313 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC)CC[C@]2(C)[C@@H]1COc1cc2oc(=O)ccc2cc1OC 2356662909 LLBUCLOZDPBLAP-HATPXFROSA-N 426.553 5.604 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C(=CC(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@@]21C 2356759879 HHOHGMGBNVADCJ-FUEHEVLYSA-N 440.624 6.014 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@H](C)[C@@H](O)CC=C(C)C)c1 2356824110 GSHSDUNDUIODHM-CUNXSJBXSA-N 442.640 6.627 30 1 IKEF O/C(=N\c1nc2cc(Cl)ccc2o1)c1cc(Br)cc(Br)c1O 28248849 MWRRGQMWLFCRNN-UHFFFAOYSA-N 446.482 5.348 30 1 IKEF CCOC(=O)CO/N=C(\C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28761495 XDSMRNLSACYQHU-PCLIKHOPSA-N 431.529 5.175 30 1 IKEF CCCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](C)C(=O)NCCF 36294928 FNVGQXLOPHGANI-POMISSPVSA-N 433.696 8.270 30 1 IKEF N#Cc1c(-c2ccccc2O)cc(-c2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)nc1O 45286108 ZXSMXWDUOIFPMR-UHFFFAOYSA-N 448.434 5.177 30 1 IKEF N#CC1(c2ccccc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 66262265 GSRSESVCSJPWQJ-UHFFFAOYSA-N 430.542 6.434 30 1 IKEF C/C(=N\OC(=O)[C@H]1CCCNC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 84687698 FJPCGIRADICRQP-BVUOOUDHSA-N 440.628 5.053 30 1 IKEF CC(C)=CCc1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c[nH]c3ccccc23)=C(O)C1=O 85741805 PTNWHJCGKAMDRN-UHFFFAOYSA-N 438.483 5.548 30 1 IKEF biogenic CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CON=C2CCCCC2)[C@@]13C(=O)O 101350759 LPFKXVDHQZIGLS-IYMRDBMQSA-N 427.585 5.248 30 1 IKEF C=CCN1[C@H]2CC[C@@H]1C[C@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2 103235783 WUITXQXCDIWJTG-FVRPBGSPSA-N 433.596 5.194 30 1 IKEF CC(C)[C@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937157 PKESXWKAOMUZDM-OXOZZEIBSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CC1(C)CCC2=C(C1)[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O 238769738 FCRBBYXBFQEHJO-BMMAIFEOSA-N 440.668 6.281 30 1 IKEF Cc1ccc(OC[C@@H]2O[C@H](C#N)[C@H](Oc3ccc(C)cc3)[C@@H]2Oc2ccc(C)cc2)cc1 299816203 UCMVEHZZLCIDFM-LGTXBLIGSA-N 429.516 5.177 30 1 IKEF CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)c1coc2cc(C#N)ccc12 587279625 YILDPFPTOJDNBM-BJCBFJDFSA-N 429.604 8.633 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(Br)c2)N1 587683704 WVULIHNBCPQXOR-ADLMAVQZSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C#N)c2cccc(C(F)(F)F)c2)N1 587710731 DLZOQWZLUBIRCC-FWVNDXEPSA-N 427.239 5.490 30 1 IKEF CCCCCCCCOc1cc2nc(-c3c(C)cccc3OC)[nH]c2cc1Br 587785453 AUZJDBZKVVSLCG-UHFFFAOYSA-N 445.401 7.049 30 1 IKEF C=CCC[C@]1(/C=C\[C@@H]2C(C)=CCCC2(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812172 ISFZOKVCADOMJG-ABXOZOJASA-N 446.448 7.223 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\c1ccccc1)CCC[C@H]2C=O 587822374 KCENBDFIAKXCQF-DAQWFOGHSA-N 428.345 5.400 30 1 IKEF O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(F)cc(F)c1 621476448 ZBNCNIYFEHZQAU-UHFFFAOYSA-N 449.301 5.500 30 1 IKEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)CC(C)=CC)[C@H]1OC(=O)CC(C)=CC 2356601182 MYAWNKRSPFGJOE-SXYOWBFXSA-N 444.612 5.740 30 1 IKEF CC(C)[C@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356681296 PHSZAZSSTVAOCG-YKFBFARHSA-N 440.668 5.416 30 1 IKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 19898408 ZEDMWGZGYJPECM-WUEMWIOJSA-N 431.532 5.936 30 1 IKEF COc1cc(OC)c(-c2cc3ccccc3o2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 38731645 CNUJYLFWXAWEII-VAWYXSNFSA-N 428.440 5.711 30 1 IKEF COc1ccc(OCC(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)cc1 59052306 VNWSSNUYAZPYLW-LKUDQCMESA-N 433.545 5.211 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CSC2CCCCC2)[C@@]13C(=O)O 102208235 WTZKICADKVBVGA-KHRIJMBFSA-N 430.654 5.977 30 1 IKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)CCCc3ccc(C)cc3)cc1OC2(C)C 148781240 BXZUSFJDRSLSJG-OAQYLSRUSA-N 429.604 6.091 30 1 IKEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@]3(C)CC[C@]12C 255213148 GOHXAAXKRYUNHC-UCXXHHEHSA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255236352 MQYXUWHLBZFQQO-CRWKDLELSA-N 426.729 8.025 30 1 IKEF CC(C)OC(=O)C1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)CC(F)(F)C1 587130743 PNGKXPWVUCRPNS-UHFFFAOYSA-N 430.295 5.219 30 1 IKEF O=C(C#C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1 587604585 XEIRUDNZTAJYDF-GGXMVOPNSA-N 446.458 5.136 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Br)c(C#N)c2)N1 587678602 OVAFSGYSCAUQFF-XTZNXHDOSA-N 438.138 5.020 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(C)C 587790742 IAAIAONQKQGFNC-RCDICMHDSA-N 448.376 5.736 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)c(F)c1F 587892251 COYPNFKQVHFNMY-UHFFFAOYSA-N 436.207 5.195 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(N2CCCC2)nc2ccccn12 963196775 QZIPHRKFCCOZDJ-RSXGOPAZSA-N 433.559 5.147 30 1 IKEF C#C[C@@H](O)C=CCCCCCCCC[C@@H](C)CCCCCCCCCC=C[C@@H](O)C#C 2356746849 VAEFGKZDLREYOM-YTCPBCGMSA-N 428.701 7.355 30 1 IKEF C=C1[C@H]2CC3=C4[C@H](CC[C@]4(C)[C@H]([C@@H](C)CC[C@H](C)C(C)C)CCC3=O)[C@]2(C)CC[C@H]1O 2356837739 LMPCTOZUSBHCDD-ZUNVLJSISA-N 426.685 7.124 30 1 IKEF C=C(C(C)C)C(C)(C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356851036 QDKKNDGXTAIIKM-ANSWHRQLSA-N 438.740 8.357 30 1 IKEF COc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1 13859721 PDDFVKPTBSMTNX-UHFFFAOYSA-N 444.490 6.373 30 1 IKEF N#CCCN1CCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 45188484 IHUDJQWOZKJCQW-UHFFFAOYSA-N 439.538 5.067 30 1 IKEF CCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1 71331240 YUCCVIOMAUWSKV-OUWLFTCQSA-N 444.527 6.178 30 1 IKEF CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 89464746 AGOIHCNDEWXAGS-ZEQRLZLVSA-N 433.633 6.266 30 1 IKEF O=C1C(O)=C([C@H](Sc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95597040 OZOAIPDUPMSRFY-HSZRJFAPSA-N 433.441 5.025 30 1 IKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccc(Br)c2)/C1=C(\O)OC(C)C 103993306 YYKCSYDXFJOABT-AZZGVMCLSA-N 432.358 5.845 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@@H](O)CC2CCCCC2)[C@]13C(=O)O 169359109 UOSPDFYXOMWYMW-NPMPXAKOSA-N 428.613 5.242 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 255222052 JYDNKGUBLIKNAM-HOIKRWEXSA-N 440.712 7.205 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 257459965 JYDNKGUBLIKNAM-HQFMZJCSSA-N 440.712 7.205 30 1 IKEF CCCCCCCCCCCCCCCO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1 299871972 ZPRBDRVNNUTXRC-ONOMSOESSA-N 428.550 7.155 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc2c3c(cccc3n1)CC2 587215753 ULQUMONLZZEPCT-RNOXTOLCSA-N 425.616 6.949 30 1 IKEF CC(Nc1cccc([C@]2(C)NCCc3ccc(F)c(C)c32)c1)=C1C(=O)c2ccccc2C1=O 962093811 RGIGNGQSNJFVSA-NDEPHWFRSA-N 440.518 5.308 30 1 IKEF CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCC[C@@H](O)c2cccnc2)cc1 1857558200 DZCIUCZQYCCXSQ-JCYYIGJDSA-N 438.656 5.961 30 1 IKEF CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CCC)O1 2356617201 UIKGSXDREMPCSW-KEEVHDRGSA-N 444.549 7.086 30 1 IKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@@]3(C)C1)O2 2356643389 RHDGWMARJHUFRF-UPRLRBBYSA-N 438.608 6.185 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@H](c1cc(O)ccc1O)CC2=O 14760136 ZJKKLHCVHLKAGC-FYSMJZIKSA-N 438.520 5.610 30 1 IKEF biogenic CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 28955941 PMYYIXYOXRQKDF-BYCLXTJYSA-N 435.564 5.394 30 1 IKEF CCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 36349729 CZZROJRYYDCZFC-UHFFFAOYSA-N 447.660 8.469 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OC)[C@@H]1O 38791897 IYVWHAHWFGFFIF-ZWBLGGIOSA-N 446.672 5.330 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1 43491379 XUVLWOMQFOJIDP-KTKRTIGZSA-N 442.688 7.499 30 1 IKEF C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CC[C@H](C)C(=C)C 87530100 YIERDWVPDSIPLW-KXELLAFMSA-N 438.784 10.809 30 1 IKEF in-vitro CCc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(F)cc1 95586036 ZKMXCKSKNSYCGZ-MUUNZHRXSA-N 439.510 5.744 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 95889777 GESZMTVZGWZBPW-WRDYKBBGSA-N 442.728 7.306 30 1 IKEF C=CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 118919953 BYQIIBTUGRCOBV-ZHWSUUDBSA-N 432.645 5.280 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 137678967 AJCLHWNOXUABDO-JXSYNQLRSA-N 430.717 6.996 30 1 IKEF C[Si](C)(C[C@](C#N)(Cn1cncn1)c1cccc(Oc2ccccc2)c1)c1ccccc1 195874557 HHJVTNGDYYNNSO-SANMLTNESA-N 438.607 5.148 30 1 IKEF C=C(C)[C@@H](C)CCC[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255220516 IYFMNNLOKDUOKG-IQMQSLTRSA-N 426.729 8.169 30 1 IKEF C=CCc1cccc2[nH]c(-c3cc(C)nc4c3c(C)nn4Cc3ccccc3Cl)nc12 587061965 QGYYGBYHWOHGRZ-UHFFFAOYSA-N 427.939 6.022 30 1 IKEF Nc1ccc(Oc2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c3c2)cc1 587090646 ZPXTWGZDNUGAHQ-UHFFFAOYSA-N 443.269 5.862 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587542276 IIFLKUZHNZAKQO-KNQAVFIVSA-N 441.266 5.414 30 1 IKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CC#N)c1c[nH]c2ccccc12 961789773 WAERTVAVSRDMSU-HHHXNRCGSA-N 442.563 5.476 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356422866 WDGHOCRUYGWLGY-KNDSBISASA-N 428.701 6.750 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)[C@H](C)CC 2356585752 AWNJVVRFWCINLP-DUXUQFHNSA-N 426.729 8.191 30 1 IKEF CC(=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@H](C)C(C)C 2356598824 CFIYDDUFMVWJMO-UKGJLTKHSA-N 442.684 6.095 30 1 IKEF C=C(CO)CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356668034 AXYMDYKOGLVJIX-ZFBDSDMXSA-N 442.728 7.141 30 1 IKEF C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@@]12C 2356686684 OTTWFQZLWJURAW-UDBTVQCFSA-N 436.680 7.498 30 1 IKEF CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(O)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356690732 ICPVNAOPPUKXIS-MHLGUVOZSA-N 442.684 6.300 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356721797 ORNNIOPPXVEPKC-ZRLSNYKJSA-N 440.712 7.082 30 1 IKEF C=C1CC[C@H]2O[C@H]1CCC(C)=CC[C@]1(C)C(=O)C(O)=C([C@H](C)COC(C)=O)[C@@H]1CC=C2C 2356750728 APCDRCIHROIXMD-YVAHGBODSA-N 442.596 5.773 30 1 IKEF C=CCNc1nc(NCCOc2ccccc2Cl)c2sc(-c3ccccc3)cc2n1 61926718 CJUNSFNUQFFRNI-UHFFFAOYSA-N 436.968 6.101 30 3 IKEF N#Cc1c(-c2cccc(C(=O)O)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1 49803489 RKYNKGUMMZZWOC-UHFFFAOYSA-N 441.468 5.005 30 1 IKEF Cc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1 64532157 NNXBYPNGIROHNO-KGENOOAVSA-N 443.793 7.427 30 1 IKEF C[C@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 72101613 NRIPBLDMZSXCSA-RYUDHWBXSA-N 425.426 5.371 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C(C)(C)CCC(C)(C)O)C[C@H]1O 72317228 MDKIZGHFZJHYNK-MCQPXXQZSA-N 444.700 6.341 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 169373524 AJBZENLMTKDAEK-DCDCKYSGSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255219468 IGSHUKWRIPUVMM-FAKGPXMWSA-N 440.756 8.415 30 1 IKEF CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257414265 FFKIQLXJMQUBQZ-YBZRHSMBSA-N 426.685 6.980 30 1 IKEF endogenous,in-man C=CCc1cccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc12 586983622 GPHXEXPQBFFUGE-UHFFFAOYSA-N 432.321 5.973 30 1 IKEF C=CCc1c(/C=C\[C@H]2C(C)=CCCC2(C)C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099206 CSTSKYSMVUXIAN-VCLNNIJQSA-N 433.595 7.879 30 1 IKEF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(C#N)cc(Cl)c4[nH]3)cc2)cc1F 587147466 OMGFYOIDUHDKCK-UHFFFAOYSA-N 432.886 5.235 30 1 IKEF N#CC[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327868 SAYKMTUPMUWFJP-FYYLOGMGSA-N 442.273 6.006 30 1 IKEF CCc1ccc(-n2c(C)cc([C@@]3(CC#N)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2C)cc1 587432181 UOOHNFCXMODDEF-YIXXDRMTSA-N 426.516 5.222 30 1 IKEF CCCc1c(O)ccc2c1O[C@H](c1cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc13)CC2=O 587474457 FBLYBEFGYKSHFV-QHCPKHFHSA-N 446.503 5.661 30 1 IKEF CCCCCCCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587595160 JIAMHTPLZNEETK-SHQCIBLASA-N 432.516 6.444 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854759 GTINIWYLBVQBRK-XTZNXHDOSA-N 430.408 5.008 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2 587908969 NMOXJGYMHOPLRA-UHFFFAOYSA-N 435.310 5.191 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4cc(F)ccc4F)nc3c2)cc1 1911584141 LZNVSDNSILAJKS-IBGZPJMESA-N 446.453 5.440 30 1 IKEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4ccc5[nH]ccc5c4)cc3)CCCC2)cc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c2ccccc2)N1 42804524 POTMPCXFJJGTHQ-IZZNHLLZSA-N 446.745 6.858 30 1 IKEF CCCCCCCCCCCCCCCCCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1 43260921 QHWWHLXUJBNTJR-MFMCTBQISA-N 447.792 8.677 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CCC[C@@H](C=O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC[C@]12C 59779631 VDIGOFTXNYKMHY-SVEVUKQASA-N 426.729 8.313 30 1 IKEF Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2ccc(Cl)cc2-c2ccno2)n1 72180471 OZSVTFAJAOVBFD-QLYXXIJNSA-N 426.904 5.503 30 1 IKEF C/C=C/CC1(C/C=C/C)C(=O)C(O)=Cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c21 95486186 DVMPTZOCESNYKY-KQQUZDAGSA-N 436.504 5.365 30 1 IKEF biogenic,in-vitro CCc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176451 YUZPJLFTTPJVLJ-QFIPXVFZSA-N 430.504 5.419 30 1 IKEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 96933464 FODJAQFCVPQHQB-LQKURTRISA-N 444.454 5.822 30 1 IKEF CCCCCCCCCCCC[C@@H](C)CCCCC[C@H](C)CCCCCCCCCC 100303571 MUFPAIKBWCGWEC-FIRIVFDPSA-N 436.853 12.051 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2ccccc12 100690903 WGOLALOXHFJRPP-PMERELPUSA-N 433.680 8.269 30 1 IKEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 103993178 JKTOTGBETHGASD-SSXUBFHHSA-N 425.525 5.261 30 1 IKEF CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 166211726 TZGJNIHLKDHRLA-UHFFFAOYSA-N 433.701 8.433 30 1 IKEF C#C[C@H](C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1 205979037 LVSLJRGGEVZHSH-HNNXBMFYSA-N 445.466 5.765 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 253641667 RMHQJORXOPJQKI-OQPDIIKNSA-N 441.619 5.757 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255280460 XHOGEOQSRLNKKB-MSBRALANSA-N 442.728 6.997 30 1 IKEF C=C(C/C(=C\c1ccc(C)cc1)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 299856924 DGJWCLSLWORFCZ-HKOYGPOVSA-N 426.512 6.108 30 1 IKEF O=C1CCCCCCCCCCC(=NOC(=O)COc2cccc([N+](=O)[O-])c2)CCCO1 472780730 LVMOPLFCFOUDKG-UHFFFAOYSA-N 448.516 5.111 30 1 IKEF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc(OC(F)(F)F)ccc2[nH]1 587090857 ADTFIAFFNMGNAH-UHFFFAOYSA-N 445.241 5.483 30 1 IKEF CCCCCCCCCCCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817985 FVWGNFBLDLUNPN-JPYJTQIMSA-N 426.458 7.865 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]23C=O)N1 587819794 NOSIUIDDHOMJAQ-IVLCLQJRSA-N 446.404 5.751 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(O)c(C(=O)O)cc2cc(Br)ccc12 587910933 ABDCYFAFHNSJHF-UHFFFAOYSA-N 431.669 5.068 30 1 IKEF COc1ccc(-c2nnc(-c3ccc4nc(/C=C\C(=O)c5ccc(C)cc5)[nH]c4c3)o2)cc1 587965680 OLCFWRLOTWKXGF-YPKPFQOOSA-N 436.471 5.493 30 1 IKEF Cc1ccc(C(=O)/C=C\c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc1 587967206 MKOOMOWOVUSXKK-HJWRWDBZSA-N 427.342 5.955 30 1 IKEF CCCCNc1nc(C)c([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963209444 WZTOXMWASHBMCE-JYFHCDHNSA-N 430.621 6.050 30 1 IKEF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cccc(OC)c3OC)C[C@@H]12 1857552371 LVLPUWQXBCHZNJ-VGKQCJIBSA-N 448.559 5.537 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C)cc4C)nc3c2)cc1 1911575514 VSCIJSCXBNWBGH-HSZRJFAPSA-N 438.527 5.779 30 1 IKEF C[C@H](CCC(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356641233 JTEXACAUXDMYDF-IJRLSXHKSA-N 428.613 5.985 30 1 IKEF C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C=O)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@]12C 2356647934 ZRAFRBNFRXPGJR-ZHFYVDLMSA-N 442.728 7.428 30 1 IKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@@H](CNc2ccccc2)C1)[C@@H](N)C=O 2356710616 LINFFYGFWKLTCJ-IVXSFMPLSA-N 434.668 6.066 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27212266 AIIXYCDTEGICEE-KWQUGGHZSA-N 439.603 5.204 30 1 IKEF O/N=C1\CC2(N3CCCCC3)C[C@@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 40766683 CKYSOCLMHFBSBC-KSTALOFRSA-N 443.418 6.729 30 1 IKEF CC/C=C/CCC[C@H](C)CCCCCCCCCCCCCCCCCCCCCCC 86051412 NEIFCRYWKMLIFK-NZHPQKQLSA-N 448.864 12.361 30 1 IKEF endogenous,in-man Cn1c(C#Cc2cc3ccc(Br)cc3n2C)cc2ccc(Br)cc21 103259899 CYXBIMMDWVITAT-UHFFFAOYSA-N 442.154 5.595 30 1 IKEF C[C@]12CC[C@H]3[C@@H](C(CCc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 118922740 ZPVDGPIFJNHZML-CVSNDOPFSA-N 433.548 5.775 30 1 IKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)[C@](C)(CC=C(C)C)C(=O)C(C(=O)[C@H](C)CC)=C1O 137102393 SEHZNEFMBPPMQP-UDCCNORTSA-N 444.612 5.915 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255252223 OESLKRXCBRUCJZ-AKBNOKSGSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](C)[C@H]1CC3 257558714 UULZCTIPCNJXAT-KUVNMUJISA-N 440.756 8.725 30 1 IKEF endogenous,in-man C=CCc1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956479 LOFYRAXSDAMFMU-UHFFFAOYSA-N 449.963 5.363 30 1 IKEF CCCCCCCCc1nc2cccc3c2c(c1CCCCCCC)-c1ccccc1C3=O 587205426 AGHLOWSEAMGACV-UHFFFAOYSA-N 441.659 8.862 30 1 IKEF N#CC1(c2ccncc2)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343774 DKTZMARFUFDQGS-XPWZEYHZSA-N 428.463 5.060 30 1 IKEF CCn1c(-c2ccccc2)c([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587388721 ADDYORNKZLCHIA-MUUNZHRXSA-N 435.527 5.993 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523320 HPMCXUPEYNOQEE-SETSBSEESA-N 438.696 8.771 30 1 IKEF N#C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542725 JCCAGWKMSMYLMC-LNHNDHHWSA-N 426.255 5.337 30 1 IKEF C[C@]1(c2cccc(-c3cccc(C#N)c3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569532 GIVUZEOZWAVWFY-LEAFIULHSA-N 433.463 5.808 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587699927 YXWVPUSRJZDYLW-IYYXKQCESA-N 431.132 5.453 30 1 IKEF CCCCCCCOc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587790803 GRRILYDIINSHHS-HJPURHCSSA-N 434.393 6.561 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)cnc(Cl)c2[nH]1 587963276 RZCIXAZKVRYVJZ-DLADTNAWSA-N 442.047 6.856 30 1 IKEF CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2cccc(Cl)c2)C1 1857609382 DXJSVSFYJXKGMK-UHFFFAOYSA-N 439.946 6.432 30 1 IKEF COc1cc(C(=O)/C(C)=C/c2cn(C(=O)c3ccccc3)c3ccccc23)cc(OC)n1 1857620560 NCUVSXIJCOYWGM-GHRIWEEISA-N 426.472 5.028 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC=C(C)[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 2356339770 WWFTURKYNBLKQQ-IMCNMCAHSA-N 426.729 8.886 30 1 IKEF C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356587508 OAICOSKBQLOMBW-FTWLUMHOSA-N 430.673 5.496 30 1 IKEF C=C1C[C@H](O)[C@@H]2[C@](C)(COC(=O)c3ccccc3)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356656389 UDXAPICIKCTWEV-TZSGAMSQSA-N 440.580 5.404 30 1 IKEF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356679022 CGFULCPZWJDTKE-KYNCQKTOSA-N 426.641 5.337 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)C[C@H](O)C=C(C)CCC=C(C)C(=O)CCC(C)C)c1 2356793503 HHXFOJCADMYKTR-RUZDIDTESA-N 442.640 6.627 30 1 IKEF CC(C)=CCC[C@@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C 13523564 IEIJIJFCWKQCEX-SSGYGRBYSA-N 442.728 9.027 30 1 IKEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2cc(-c3ccccc3)on2)cc1)C1CCCCC1 13557856 OFQHZQSNMFGPLV-HLHNIQGOSA-N 434.492 5.629 30 1 IKEF COc1ccccc1C(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12 13859723 WJEUCUXEAMOAPA-UHFFFAOYSA-N 444.490 6.373 30 1 IKEF CC[S@@+](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 26002879 LNCUCTZJMPDXGE-NRPMZDQHSA-N 433.766 6.999 30 1 IKEF CCCCCCCCCCCCNC(=O)CC[C@H](C)OC(=O)OCCCCCCCC 43523549 UDHRCKTWALINTR-DEOSSOPVSA-N 441.697 7.706 30 1 IKEF CCCCCCCCCCCCCCCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 59127497 AHYFKRZPNMNAJL-LJAQVGFWSA-N 430.717 9.273 30 1 IKEF CCCCSC(=S)C1=C(Nc2ccc(Br)cc2)CC(C)(C)CC1=O 84653233 IYQMKRGQCFQUDN-UHFFFAOYSA-N 426.445 6.365 30 1 IKEF Cc1cc(N/N=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)c2cc3c(cc2n1)OCO3 84708815 FXEBNKQMMVMXQF-FLUNURKVSA-N 441.331 5.756 30 1 IKEF CCCCC1=C(OC)C(CCCC)(CCCC)C(=O)/C(=C(O)\C=C\c2ccccc2)C1=O 102820885 DJPJOZISOPZZIX-QZOSNYCWSA-N 438.608 7.121 30 1 IKEF C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12 106588802 VMOSPCSOWBEFCJ-XNBKKKCTSA-N 428.532 5.038 30 1 IKEF C=CCc1cccc2[nH]c(-c3ccc(-n4ncc(C(=O)OCC)c4C(F)(F)F)cc3)nc12 587114813 IVNRLXJNJCQHNL-UHFFFAOYSA-N 440.425 5.340 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2c3ccccc3cc3ccccc23)N1 587729514 CUICAUDJIZHXMN-MQNRADLISA-N 445.335 6.196 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccc3ccccc3c1)N2C 653735477 OQRDVVUYPKWCEN-HHHXNRCGSA-N 445.607 6.479 30 1 IKEF CC(C)c1ccc([C@@H](C#N)C[C@@]2(c3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)cc1 963118150 AGNULOCBLOLTKX-PIKZIKFNSA-N 442.534 5.734 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(Br)cc(C=O)c1 963204595 MISQKYAFXZQUTK-RPWUZVMVSA-N 431.333 5.474 30 1 IKEF C=C1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(C)[C@H]1CCC(=O)C=C(C)O 2356458819 TWRRPCMBIMCWFZ-YJVKGKHESA-N 430.629 6.554 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C)C(C)C 2356787837 BRRGGMNLLHHDAY-RDVNDIJGSA-N 428.701 6.916 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O 14825115 ROCKAKPPZWGROR-QGZVFWFLSA-N 436.504 5.510 30 1 IKEF biogenic COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1 28368880 XXXVGJXTPLVWOD-UHFFFAOYSA-N 443.934 5.849 30 1 IKEF C[N+]1(CC2CCCCC2)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 34444701 GGNDUWYQTLHUAY-XZPWTZNTSA-N 427.656 6.854 30 1 IKEF CCCCCCCCCOc1ccccc1C(SCCC(=O)O)SCCC(=O)O 36189948 LZZXFNNYJMJEFL-UHFFFAOYSA-N 442.643 6.230 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F 42989577 MIMYVHGDPTVAPS-OAHLLOKOSA-N 445.840 5.275 30 1 IKEF C=C1C[C@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 70450944 GIQOHSBJFWWSAH-JTOOOXAXSA-N 440.580 5.404 30 1 IKEF biogenic,in-vitro COc1ccc(CSc2nc([C@@H](C#N)c3ccc(Cl)cc3)c(C(C)C)c(=O)[nH]2)cc1 103299864 CZCBGESKIRLPIN-IBGZPJMESA-N 439.968 5.503 30 1 IKEF CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3[C@H](O)C[C@@]21C 138573802 DIFOUKUUJYKBGM-SJMFGSDUSA-N 440.668 5.657 30 1 IKEF CCCCCCCCn1c(N)nc2cc(NC(=O)c3ccc(CCCCC)cc3)ccc21 169325045 XTRNZKBIDTZOIQ-UHFFFAOYSA-N 434.628 6.964 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cc(F)ccc3-n3cnc4ccccc43)nc2c1 587159787 YRSVOBSDBROVET-UHFFFAOYSA-N 432.256 5.342 30 1 IKEF CCCCCCCCCCCCCc1nc2nc(O)nc(O)c2cc1CCC(=O)OC 587560229 YJPPXZDLQDHKRP-UHFFFAOYSA-N 431.577 5.395 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)/C(=C(/C)Nc1ccccn1)C(=O)c1ccccc12 962958660 QKSJGEVDCCINFF-VNIBEVFFSA-N 434.543 5.313 30 1 IKEF COc1ccc2c(c1)CC[C@@H](C[C@H]1C=CN(Cc3ccccc3Cl)C=C1C(C)=O)C2=O 1857641083 QZMOKFTXANCHGF-UXHICEINSA-N 435.951 5.602 30 1 IKEF C[C@@H]1[C@H](C=O)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 2356455036 DUOLCIHZBCRBTG-DBWREKFCSA-N 442.728 7.284 30 1 IKEF C=C(CC)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645200 ISMRCQPYIOMHBM-DXVHRIFPSA-N 428.745 8.415 30 1 IKEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356679419 UEMOSIMEJKJGBC-KPTWMYMDSA-N 440.712 7.514 30 1 IKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@H](CNc2ccccc2)C1)[C@@H](N)C=O 2356710618 LINFFYGFWKLTCJ-TXQNILLLSA-N 434.668 6.066 30 1 IKEF O=C(O)COc1cccc2c1CC[C@H](C/C=N/OC(c1ccccc1)c1ccccc1)C2 13904289 KHZVLIGYCOKVNA-ZKQTYJKJSA-N 429.516 5.437 30 1 IKEF C=CCN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3[C@@H](C)C[C@@H]12 27301643 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30 1 IKEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 72155180 MTYJWRJHWYZYOK-AYESTRNZSA-N 435.652 5.543 30 1 IKEF S=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1 73223763 SAHNQPYRIAIQAL-HYARGMPZSA-N 426.339 5.562 30 1 IKEF O=C1C=CC(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)=C/C1=C1\Nc2ccccc2O1 100550663 KTWARKYEBBGNNS-NMWGTECJSA-N 432.907 5.007 30 1 IKEF CCCCN(CCCC)CCCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299829858 VOUFMSFNFPJONY-LTGZKZEYSA-N 435.652 7.424 30 1 IKEF CCCCCOc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Br 586965447 XBYVRSZCBNTPHZ-UHFFFAOYSA-N 430.371 6.058 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc2c3c(cccc3n1)CC2 587215756 ULQUMONLZZEPCT-XGMYLJTQSA-N 425.616 6.949 30 1 IKEF N#Cc1ccc([C@@]2([C@H]3CC[C@H](C(=O)O)CC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587506155 NVZHUTIQCCPPJE-YOPMBXEFSA-N 429.516 5.189 30 1 IKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)c(C(F)(F)F)c1 587865096 QHTJXTIYTIWVFL-UHFFFAOYSA-N 425.332 5.847 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 685935330 UKAIYBGRLWQHDQ-ABBKZHMLSA-N 440.712 7.348 30 1 IKEF biogenic,in-vitro N#CCCCCCC[C@@]1(c2ccc(Br)cc2)NCCc2nc3ccccn3c21 962999477 YHKVCVMCPKATTL-QHCPKHFHSA-N 437.385 5.350 30 1 IKEF CCCCCCCNc1cc2[s+]c3cc(N(CC)CC)ccc3nc2c2ccc(C)nc12 1857603127 XNBLFVKNQDLHOP-UHFFFAOYSA-N 447.672 7.816 30 1 IKEF C=C(CC[C@@H](CC)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356444152 MZJZIPJMIJVQMH-MBFCMZGNSA-N 440.756 8.415 30 1 IKEF C=C[C@H]1[C@@]2(C)CC[C@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]3(C)[C@@H]2CC[C@@]1(C)[C@H](C)C(=O)O 2356558009 JIJBCKTUZZUZGI-CPEJWLRHSA-N 442.728 8.365 30 1 IKEF C=C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356808291 YQFHWUOYCYMCPJ-FSEWUFQASA-N 428.701 6.772 30 1 IKEF Cc1c(Cl)cccc1/N=C(S)\N=N\c1c(O)n(CN2CCOCC2)c2ccccc12 2923024 BEXDEKNUIONNCY-OCOZRVBESA-N 443.960 5.300 30 1 IKEF CN(CCCC(C#N)(c1ccccc1)c1ccccc1)C1c2ccccc2-c2ccccc21 13556954 DERMMZKQMIJFKK-UHFFFAOYSA-N 428.579 6.978 30 1 IKEF Cc1ccc2nc(-c3ccc(/C=C/C(O)=N/Cc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1 45192253 JRIIEZCESNSEDC-IZZDOVSWSA-N 436.342 7.015 30 1 IKEF NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)(F)F)CC4)ccc2c1Cl 72141373 YGIVAOFFOBBXPS-UHFFFAOYSA-N 434.914 5.334 30 1 IKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OC[C@H](NCC)[C+]3C=C(C(C)C)C=N3)c2)[o+]1 85624427 QRCZFVUHQBHZPQ-VWLOTQADSA-O 437.604 5.669 30 1 IKEF biogenic,in-vitro CCCCCCCC[C@@H](O)CCCCCCCCCCCCCC[C@H](O)CCCCC 86046353 CTMPSTSOUDNRQN-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic C=C[C@@](C)(/C=C/[C@H](C)CC[C@@H]1C(=C)CC[C@@H](C)C1(C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 95635545 XXQORUYLYHOQDQ-HPFFGRMMSA-N 438.784 10.499 30 1 IKEF in-vitro COc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176474 VSRUOXHBCMSUIP-HXUWFJFHSA-N 448.544 5.334 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 103867102 LPAFHGIUHBVTCG-ONBZZFRZSA-N 447.531 5.556 30 1 IKEF CCOC(=O)[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169298954 FRHPCBSWLROSRO-APUFJPFLSA-N 428.532 5.214 30 1 IKEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(COC(=O)/C=C/c3ccccc3)[C@@H]2CC[C@@]1(C)O 299863790 LMIJBDYYHJMENP-HKTMMEBMSA-N 436.636 6.739 30 1 IKEF CCOc1cc(/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Br)c1OC 586978423 ROERKRQLYSFAIG-SNAWJCMRSA-N 432.705 5.428 30 1 IKEF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587054978 NORVOGKZZXLGQQ-ZDUSSCGKSA-N 449.297 6.545 30 1 IKEF CCCCCCCOc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587798782 ZGQXPDKCJVVWAF-MWTRTKDXSA-N 434.393 6.561 30 1 IKEF Cc1cc2c(cc1F)[C@](CCCCC#N)(c1ccccc1I)NCC2 962299606 OXHHBSNOAIVCEG-NRFANRHFSA-N 448.323 5.212 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]43C)[C@H]12 2356426430 YPGFCKKNIMIJPA-HGYGHNOWSA-N 440.712 8.119 30 1 IKEF COc1cc(C(=O)C=Cc2cc(O)ccc2O)c(O)c(CC=C(C)CCC=C(C)C)c1O 2356672441 JLHKUFGKLAUMQZ-UHFFFAOYSA-N 438.520 5.649 30 1 IKEF COc1ccc(C#Cc2c(-c3ccccc3)n(-c3ccccc3)c3ccc(CO)cc23)cc1 61949577 PUYKJJMEWIVPNM-UHFFFAOYSA-N 429.519 6.198 30 3 IKEF C=C(C)C[C@]1(c2ccccc2)Oc2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21 8019840 OTBLYZIAZMUPCC-RUZDIDTESA-N 433.338 7.206 30 1 IKEF N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1CCSC2 28134745 BFOPTKBKPLMIKP-UHFFFAOYSA-N 432.592 6.730 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29250366 ZSRZLHUUFCGCDW-MFBXYLOQSA-N 442.684 6.261 30 1 IKEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)cc1 72142885 FCZZRLFZEPODNK-COOPMVRXSA-N 434.515 5.094 30 1 IKEF C=C[C@@](C)(/C=C/[C@@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C 85943665 SNGFEWKPDXFZSL-VMEOOWFDSA-N 438.784 10.499 30 1 IKEF CCCCCCCC#CCO[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 95580341 PKPMKVLHGZEUSZ-MFKATJNZSA-N 436.636 6.222 30 1 IKEF N#Cc1c(NC2CCCCC2)nc(Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc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endogenous,in-man N#Cc1cc(Br)c2[nH]c(-c3cc(Cl)cc(Cl)c3Br)nc2c1 586975576 NKSFTMMBARXZQC-UHFFFAOYSA-N 445.929 5.933 30 1 IKEF N#Cc1cc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2cc1C(F)(F)F 587067830 QZPSMGFHBKJISP-UHFFFAOYSA-N 433.220 6.489 30 1 IKEF Fc1cc2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1-n1cccn1 587110432 WRDFMXMHKIYHKC-UHFFFAOYSA-N 428.311 5.516 30 1 IKEF C[C@@H](c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129009 HRIAMLYXQWCYBJ-BYPYZUCNSA-N 449.157 6.570 30 1 IKEF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1COc1ccc(C#N)cc1 587500875 AHKJYLYZWODAAC-HHHXNRCGSA-N 439.511 5.731 30 1 IKEF N#Cc1ccc(OCc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587570457 IXLFGCLCJIWBHI-JYFHCDHNSA-N 439.423 5.139 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2nccc(Cl)c2c1 587886972 XVVFYWWOAKSUKQ-UHFFFAOYSA-N 438.141 5.559 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)[C@H](O)[C@@H](O)[C@@H](C)C[C@@H]4[C@@]3(C)CC[C@@]21C 685935809 QFOURIXAMIJRTI-FVWWJNISSA-N 438.608 5.185 30 1 IKEF biogenic,in-vitro N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(OC(F)(F)F)c(F)c1 963189386 CPOPZGGLVQHVHX-JTHBVZDNSA-N 426.413 5.937 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1ccnc1 1772642131 UFHCRAJZDVTEGK-APJCQQALSA-N 448.607 5.273 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@](C)(c1c(O)cccc1O)O2 2356360387 FBSSCLRLTPPNMH-YHAMSUFESA-N 438.520 5.481 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C(=O)[C@]12O 2356377898 ORJCVBFQWXNRJY-PUWRNTLYSA-N 446.672 5.140 30 1 IKEF C[C@@H](CC[C@H](C)[C@H]1C[C@H]1C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356600444 MDEVBHGFFDDBHC-IIPFPACYSA-N 426.685 6.814 30 1 IKEF CCCCCCC=CC[C@H](CC)CCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O 2356774689 CDMQGMOFKFRADS-ADUOGZPQSA-N 430.673 7.430 30 1 IKEF C=C1CCC=C(C)C[C@@H](OC(=O)C=Cc2ccc(O)c([N+](=O)[O-])c2)CC(C)(C)C[C@@H]1O 2356829850 BEGNREDAIBTXLW-KNQAVFIVSA-N 429.513 5.079 30 1 IKEF C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 13529641 HZOTXNIDOKRKQY-KQFGCDFKSA-N 440.672 5.146 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25994025 QPTWRYOQVNBAPE-PGQCROMBSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OC(C)(C)C 42922858 RXNGZFCASMDLGP-UHFFFAOYSA-N 425.654 6.275 30 1 IKEF in-vivo CCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 43469838 WRBQZNHOCPTWFN-JWQCQUIFSA-N 430.541 5.711 30 1 IKEF Cc1ccc(/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1 72103026 HMBOKPKXUONRKG-BOBCGPNISA-N 429.520 6.195 30 1 IKEF CCOS(=O)(=O)/C=C/c1ccc(OCCCNc2nc(-c3ccccc3)cs2)cc1 84732406 OBKNYNVUBDJCJJ-DTQAZKPQSA-N 444.578 5.028 30 1 IKEF CCCCCCCCCCCCNc1c(Cc2ccccc2C)c(=O)oc2ccccc12 101082195 RTKMWBRWDLJYBM-UHFFFAOYSA-N 433.636 8.025 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@]12Cc3c(O)ccc(O)c3C[C@@H]1O2 101178980 XHSQLTJRPQKNHN-XMYKKSQGSA-N 440.580 5.066 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)Cc2ccccc2)c1 169977632 VIOWEXYEOUQNRZ-UKTHLTGXSA-N 433.712 6.523 30 1 IKEF CCCCCOc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br 587189893 GIVKBVQOANDTLQ-AWEZNQCLSA-N 428.330 5.906 30 1 IKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-n2cncn2)c(F)c1 587625232 CWTWLPGJPMJXSC-UHFFFAOYSA-N 432.274 5.731 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C#N)c2cccc(C(F)(F)F)c2)N1 587710732 DLZOQWZLUBIRCC-MAZCYNQFSA-N 427.239 5.490 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356285400 IVRKNAACXHGMPI-HSQYDIRFSA-N 426.729 8.025 30 1 IKEF C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC=CC(O)(CC)CC)=CC[C@H]23)C[C@H](O)C[C@H]1O 2356343972 XDBOQJCMEXOPMU-GCCRDNTHSA-N 440.668 6.181 30 1 IKEF CC(=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@@H](C)C(C)C 2356598823 CFIYDDUFMVWJMO-HYDZDEHWSA-N 442.684 6.095 30 1 IKEF C=C1C(=CC=C2CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@]23C)C[C@H](O)C[C@@H]1O 2356698142 JJWHREWZPKIMHU-VOOBNEPDSA-N 430.673 6.095 30 1 IKEF CCN(CC)CC(C)(C)C(=O)/C=C/c1cccc(/C=C/C(=O)C(C)(C)CN(CC)CC)c1 5807570 HDRJGNQSUZNENU-YWNVXTCZSA-N 440.672 5.587 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 71329884 IMHADFPYWUQVQI-XEVVZDEMSA-N 428.616 7.856 30 1 IKEF S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 72179878 QFCDBBQIDCMCMV-TURZUDJPSA-N 437.568 6.825 30 1 IKEF Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Oc1ccc(C#N)cc1 84709188 ZJHYNWKIDHLGTH-UHFFFAOYSA-N 445.828 6.975 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 96014895 GHXNTTGYUBGTRM-WWEWUDSVSA-N 426.729 8.191 30 1 IKEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 96933861 SHNUTFDTMGEFAA-LQKURTRISA-N 444.454 5.822 30 1 IKEF Cc1cccc(/N=C2/N=N[C@@]3(CCCCCCCCCCC(=O)NCCC3)S2)c1C 103203703 XGMVDFYUDQTPPM-UIUGGZGXSA-N 428.646 6.997 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 104084977 BPUNZIAZSLZSGT-MBUQFDFQSA-N 443.590 5.510 30 1 IKEF CC(=O)N(Cc1ccc(F)cc1)c1c(/N=C/Cc2ccccc2)c(O)c2ccccc2c1O 169688334 SNEJJJQTERDMJG-MUFRIFMGSA-N 442.490 5.888 30 1 IKEF COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(/C)CC(=O)c1ccccc1 169729128 RGYNFWCLFWBFSS-NSSVPSLESA-N 429.516 5.084 30 1 IKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c3cccnc3c3ncccc3c2[nH]1 587090520 WWOOOVRGMSIBRU-UHFFFAOYSA-N 438.253 5.584 30 1 IKEF N#CC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329637 LTOMKOQAMDPFHW-GGAORHGYSA-N 441.380 5.718 30 1 IKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587567397 AARJBADSQXCTQC-IKJWCUOUSA-N 429.447 5.267 30 1 IKEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(/C=N/Nc1ccccc1)c1ccccc1 587575145 BFVAWDPNKNZASR-PUFHKJNFSA-N 436.467 5.347 30 1 IKEF CCCCCCCOc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587790805 GRRILYDIINSHHS-QMHKHESXSA-N 434.393 6.561 30 1 IKEF CCN(CC)c1ccc(/C=C/C(=N/Nc2nc(C)cs2)c2nc3ccccc3[nH]2)cc1 1857599183 DKQOXMVGVPEHKI-QFHPJELKSA-N 430.581 5.704 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@]1(C)CCn2c(C)nc3ncnc(c32)N1O 2356618985 PZPVZLOTCXXZBE-VYDZREEHSA-N 437.632 6.072 30 1 IKEF CCCCCCC=CC[C@@H](CCCCC)CCC[C@@H](CCc1ccccc1)CC(=O)O 2356752912 DPCMRUOYQHDDMC-IAPPQJPRSA-N 428.701 8.994 30 1 IKEF 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VEFHPNSLIOJEBM-WCLSLDLASA-N 448.611 6.081 30 1 IKEF C[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963206332 OSBFSWNOYJLJDD-JSRBVGTNSA-N 430.573 5.058 30 1 IKEF CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCC[C@H](O)c2cccnc2)cc1 1857558199 DZCIUCZQYCCXSQ-FCEKVYKBSA-N 438.656 5.961 30 1 IKEF COc1ccc(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)cc1OC 1857765729 CLDIDEIAIUMPKI-LWGDNYCUSA-N 446.453 5.592 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C([C@@H](O)C[C@H]5C(C)(C)CCC[C@@]45C)[C@@]3(C)CC[C@]12C 2356487552 DQIBYTRWFOXZQY-CZVWJYDPSA-N 440.712 7.348 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC=C(C)CCC=C(C)CCC=C(C)C 2356496127 QBTSBTDUYWYFAJ-UIRWWBRLSA-N 426.729 8.955 30 1 IKEF O=C1C=C(C=Cc2ccccc2)C[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)C1 2356755843 YWRWOKCDBFSFCZ-JWQCQUIFSA-N 428.484 5.379 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2ccccc2[N+](=O)[O-])c2cncn2C)ccc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c1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cn1 84706418 GQHRNSYYZPNZMA-UHFFFAOYSA-N 428.532 6.044 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)C1CC1 95588586 UXLBIEPKYKNQFW-BJMVGYQFSA-N 434.488 5.100 30 1 IKEF C[N+]1(CC2CCCCC2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101504996 GGNDUWYQTLHUAY-HXNVKZSRSA-N 427.656 6.854 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104077345 JXKZWDAJMIQWAX-KWLPWJRRSA-N 443.540 5.110 30 1 IKEF C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153341661 BHAJTNJZYVSPOE-AHYPRABSSA-N 430.673 5.641 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1[C@@H]2c1ccccc1C(F)(F)F 299860092 ZNUIYTBCMBMBPH-HXUWFJFHSA-N 428.479 6.372 30 1 IKEF CC(C)CCOc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br 587191910 UDDPXZUIWRSWSX-CQSZACIVSA-N 428.330 5.762 30 1 IKEF C=CCOc1c(CC=C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587802283 RCLUPQKFNZPVIT-PEBXRYMYSA-N 446.360 5.514 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(OC2CCCC2)c1 587881042 JZWGEZGPDNEADM-UHFFFAOYSA-N 436.766 5.679 30 1 IKEF CC(C)n1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cn1 587883785 YCIFMGWWPYZKKT-UHFFFAOYSA-N 426.347 5.148 30 1 IKEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)(F)F 587891470 GQEYVKYWOCJTLL-UHFFFAOYSA-N 448.293 5.324 30 1 IKEF Cc1oc(-n2c(C)cc([C@@H]3c4ccsc4CCN3Cc3cccn3C)c2C)c(C#N)c1C 962377775 XUFVTASJCTUONH-VWLOTQADSA-N 444.604 5.723 30 1 IKEF CCCCCCCCC1(CCCCCCCC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962618050 DUILLBAWICFXLF-XMMPIXPASA-N 445.732 8.277 30 1 IKEF COc1ccc2nc(Cl)c([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2c1 963183974 CPRGICPXIMIASC-UIOOFZCWSA-N 439.946 6.109 30 1 IKEF CN(C)C(=O)Sc1ccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963191512 OYWAKDZHMROIHU-JWQCQUIFSA-N 427.573 5.673 30 1 IKEF CCCCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1Cc1c[nH]c2ccccc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c1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C 49049875 XMWANDLRFFHRIY-UHFFFAOYSA-N 432.490 5.183 30 1 IKEF O=C(Nc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574863 XUKRVJBMGXGGQM-UHFFFAOYSA-N 429.282 5.998 30 1 IKEF biogenic CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 169321953 WFEVLBCTRWFQCC-IQRXKASCSA-N 448.688 7.535 30 1 IKEF CC(=NO[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 254133179 USBHSZPRMPADOE-RUZDIDTESA-N 432.520 5.912 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12 255236381 MREFSUHVRKHKLN-WWWBCOLUSA-N 440.712 7.204 30 1 IKEF CCCCCCCCS(=O)(=O)Nc1cc(-c2ccc(CCCC)cc2)ccc1C(=O)O 473172878 ZYESAMWVUHXYIF-UHFFFAOYSA-N 445.625 6.497 30 1 IKEF C=CCc1cccc2nc([C@@H](C)Oc3ccc(Oc4ccc(Cl)cc4Cl)cc3)[nH]c12 587056716 TUYATXSPQMAQBH-OAHLLOKOSA-N 439.342 7.531 30 1 IKEF N#CC[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326478 CBQUWQRXBKJHBT-GGAORHGYSA-N 441.380 5.718 30 1 IKEF N#CC[C@]1(c2cccc3ccccc23)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962632406 LGNOHUDMDSRWIM-PDDLMNHVSA-N 429.567 5.744 30 1 IKEF COc1ccccc1CC[C@@]1(c2ccccc2C#N)NCCc2cc3cccc(OC)c3nc21 963049156 VFAVLQQEZPKBDU-LJAQVGFWSA-N 449.554 5.146 30 1 IKEF CC(C)Cc1ccc([C@@H](C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1 1772640239 GRODTGGKTHWULW-LJQANCHMSA-N 427.979 6.960 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)C 2356521241 OZBVWSJPTAXJQA-IHLOFXLRSA-N 426.729 9.816 30 1 IKEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1O)C[C@@H](CC=C(C)C)C(C)(C)O2 2356694805 JJMWPCIGAITBBF-QGZVFWFLSA-N 438.520 5.394 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C[C@H]3CC[C@]12C)C(C)C 2356751550 RHRAEKUDRLUMRY-BXARQSPBSA-N 446.716 6.111 30 1 IKEF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356765348 MHAOMYNDINDLMT-NHZOCXBOSA-N 432.689 5.673 30 1 IKEF C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1 13862291 SGYVOQJXUAPLMV-HFZDXXHNSA-N 435.612 5.212 30 1 IKEF C=C(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 14767625 QAOOAZRWKHFUHK-SYZUXVNWSA-N 428.701 8.760 30 1 IKEF biogenic C=CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C)CC/C=C\C 33954069 DOTTUEYUTNVWMJ-VVSMEDHFSA-N 438.740 9.982 30 1 IKEF in-vitro Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CCC[C@H](C1)[C@H]34)/C(=N/Cc1ccccc1)N2 36383106 VAAACBWBKAOHOY-FKTURHEWSA-N 442.607 5.289 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@H](COCCCC[N+](C)(C)C)OC 42784619 UOYPPZNKMNMHAX-HHHXNRCGSA-N 444.765 7.002 30 1 IKEF CCCCCCCN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S 44018288 BLFLFLCFTOYEOH-UHFFFAOYSA-N 435.420 5.924 30 1 IKEF CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1 59045912 NTXQDNOGQGBPCH-YYDJUVGSSA-N 444.700 8.990 30 1 IKEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176560 DUYFJCZDUATEMG-QHCPKHFHSA-N 431.488 5.218 30 1 IKEF C/C=C1/C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C 255262024 RAXVMQSGYOTCDT-NRFVRNBUSA-N 427.629 6.049 30 1 IKEF N#Cc1cc(Br)c2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2c1 587124603 NEPNBABZKXLVBO-UHFFFAOYSA-N 442.260 5.529 30 1 IKEF CCCCCCCCCCC[C@]1(CC(=O)OC)CC(=O)c2ccc(O)c(CCC)c2O1 587478329 JATBBLJPLSZVJM-AREMUKBSSA-N 432.601 6.533 30 1 IKEF CCCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819088 KYCBTDSWIDGJOW-YADARESESA-N 440.485 8.255 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(CC)cc2[nH]1 587961131 RNDFWRYMEKDCEM-QXMHVHEDSA-N 438.744 9.876 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(=O)O)cc2[nH]1 587965840 YSDKZOVEIBCURO-MASYSSOZSA-N 436.596 6.198 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(/C=C/c1ccccc1)c1ccccc1O 963196423 WWVNYKUQGBZGHP-PUDOAGDISA-N 442.562 6.472 30 1 IKEF C[C@H](c1ccc(S(C)(=O)=O)cc1)[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963206337 OSBFSWNOYJLJDD-WGURPXDASA-N 430.573 5.058 30 1 IKEF CN1CCc2c(Br)cccc2[C@@]12CCCC[C@H](B1OC(C)(C)C(C)(C)O1)C2 963269279 HPZVLHYHKULSCX-AOMKIAJQSA-N 434.227 5.559 30 1 IKEF C=CCc1ccc(OCc2ccccc2)c(-c2ccc(OCc3ccccc3)c(CC=C)c2)c1 1911574568 FERQOSJSXDQYHM-UHFFFAOYSA-N 446.590 7.969 30 1 IKEF C=C[C@H]1C/C(=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)C1 38791803 BQXISMVARCQSMW-AOFGDPGASA-N 442.684 6.117 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40394923 SWXIPZXTCYKJSD-CNRMHUMKSA-N 438.696 6.981 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O 44406782 RCVFTNFXNNJYHZ-UHFFFAOYSA-N 426.770 9.460 30 1 IKEF biogenic C=CCN(CC=C)c1cccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)c1 71332580 NZNNBWDHRXRTGJ-MDZDMXLPSA-N 428.326 5.238 30 1 IKEF COc1ccc([C@H]2C(C(=O)C(C)C)=C(O)C(=O)N2c2ccc(-c3ccsc3)cc2)cc1 96176637 VZAGRDRNAJRJPC-QFIPXVFZSA-N 433.529 5.549 30 1 IKEF O=C1N(c2ccccc2)c2[nH]c(=S)nc(/N=C/c3ccc(Cl)cc3)c2[C@@H]2CCCN12 96935387 MMNWJFPGUDIIQR-PDERCVKFSA-N 435.940 5.952 30 1 IKEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccc(Cl)cc1Cl)c1nccn1C 103194354 CFHWXWYYAWWGPE-YRWILUJGSA-N 431.323 5.237 30 1 IKEF O=C1C(=O)c2ccccc2C2=C1[C@@H](c1ccccc1)c1c(-c3ccc(Cl)cc3)n[nH]c1N2 103266855 YQUAIWIJULQZJT-LJQANCHMSA-N 437.886 5.464 30 1 IKEF CC(=O)O[C@H](C[C@@H]1[C@@]2(C)CC[C@@H]3[C@@](C)(C=O)CCC[C@@]3(C)[C@@H]2C[C@@]1(C)C=O)c1ccoc1 197244009 MCJQZTKYTPDPJK-SZORDRAFSA-N 442.596 5.927 30 1 IKEF COc1cc(F)ccc1-c1cccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587157635 CEXGAWCENPPZAG-UHFFFAOYSA-N 425.385 5.859 30 1 IKEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4c5c(nc6cccc7c6c5CC7)[C@H](C=O)C[C@]4(C)[C@@H]3CC[C@@]21C 587216063 RNXCMTFZNWHZCG-MSUNJASPSA-N 443.631 6.097 30 1 IKEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Cc2c(C#N)sc(SC)c21 587492058 AJOKDGHKEHSWJA-HSZRJFAPSA-N 427.591 5.833 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Br)s2)N1 587848973 QJKYASUZRQVNLC-XXFAHNHDSA-N 444.167 5.104 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(/C=C\c1ccccc1)c1ccccc1O 963196427 WWVNYKUQGBZGHP-SGTFYILSSA-N 442.562 6.472 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1C(=O)O)C(F)(F)F 963203019 JHTXIDMPSSGCNE-VWNXMTODSA-N 436.433 5.314 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@H](NC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857603177 JPBGUPBXHQIWOB-XEVVZDEMSA-N 427.632 7.429 30 1 IKEF CC(=O)/C=C1/C=C([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@@]46CC[C@]23C)C(=O)N1 1857752704 XVKUZKNXKJWHTG-ZDRJYFKUSA-N 447.619 5.300 30 1 IKEF CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356459458 LVYIOIIDBKGTEP-OLVLZXMISA-N 426.685 7.124 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356527118 WTDIIMLHUGIIHL-GOXQRWSOSA-N 430.673 5.496 30 1 IKEF C[C@H](C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356655416 FLXGQVORCKAMPM-UEQSENCSSA-N 442.728 7.284 30 1 IKEF CCCCCCCCCC=CCC(=O)CCCCCCC=C1CC(=O)OC[C@]1(O)C(C)C 2356826160 HIDWKEKLTKADKO-NDEPHWFRSA-N 448.688 7.244 30 1 IKEF Clc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(Cl)cc3)N2)cc1 42964457 ZGQHLDBYJQFBSW-ZEQRLZLVSA-N 425.359 6.732 30 1 IKEF CC(C)C1=CC2=CC=C3[C@@](C)(COC(=O)c4ccc(O)cc4)CCC[C@]3(C)C2=C(O)C1=O 85967928 HPEFOINJABTGSR-SXOMAYOGSA-N 434.532 5.589 30 1 IKEF biogenic,in-vitro NCCCCCCCCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O 101644883 VBXBHCPDEJKAPZ-UHFFFAOYSA-N 428.576 5.925 30 1 IKEF CC/C(=N/Cc1ccccc1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 102454354 GMQWOMQPPVVNQD-QFEZKATASA-N 430.455 5.606 30 1 IKEF O=C1CS/C(=N\c2nc(-c3ccccc3Cl)cc(-c3ccc(Cl)cc3Cl)n2)N1 169352585 ZLAOFLUWVCYHJQ-UHFFFAOYSA-N 449.750 5.621 30 1 IKEF Fc1cnc(Br)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc12 587094502 AERVCVPUVAIYLR-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5cccc(N=[N+]=[N-])c5)CC4)c3)cc2c1 618011769 DDCGZWXVMOOSCC-UHFFFAOYSA-N 447.546 6.407 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963639505 VJBUNEHBRQNVTO-AKRGNFOKSA-N 436.596 5.471 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(C=O)[C@@H](O)CC[C@]43C)[C@H]12 2356414605 LSDFXSXITCNKRS-MYCGQOMASA-N 440.712 7.204 30 1 IKEF C#C[C@@H](O)C=CCCCCCCCC[C@H](C)CCCCCCCCCCC=C[C@@H](O)C#C 2356419020 DZMFLEBCARSIAA-DYIKCSJPSA-N 442.728 7.745 30 1 IKEF CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C(C(C)=O)[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356551394 DOIMWOSWVYLKKV-WMUUNBBFSA-N 444.656 5.863 30 1 IKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O 2356567192 LWSFRBCBNLKKFV-LUESPZBVSA-N 427.629 5.602 30 1 IKEF Fc1ccc2cnc(-c3ccccc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c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c1c(CCCCC)cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c1O 40979610 PRJYEZQXCUCQCI-LGTXBLIGSA-N 448.691 8.863 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CCC[C@H](C=O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC[C@]12C 59779619 VDIGOFTXNYKMHY-UCXXHHEHSA-N 426.729 8.313 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[n+]1ccc(-c2ccncc2)cc1 84653402 CNGYDQGJWIVFLP-UHFFFAOYSA-N 437.736 9.078 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O 85589951 ALGJSAHUUYIAIZ-UHFFFAOYSA-N 425.698 7.789 30 1 IKEF endogenous,in-man C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)[C@@H]1C[C@H]1C 96903571 QPZGFCIOPOCRRK-JCNUMBOPSA-N 428.701 6.846 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169319109 OPEDKDZTBILGTO-ZBJIXWRLSA-N 430.677 5.601 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CCC2CCCCC2)[C@]13C(=O)O 195350857 WGZDHZWNUSRLOQ-XBHDONRSSA-N 440.624 5.841 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2C[C@H](OC(=O)C/C=C(/C)O)[C@@H]1C3 238741545 PBWMJHXAKJRFOW-YOBIPLOTSA-N 430.585 5.502 30 1 IKEF C[C@@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255191474 AAXMYXKQQLLBQO-BCFAIRCFSA-N 442.728 7.380 30 1 IKEF Clc1cc(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586913220 PRXNMZRLINCGRG-LJQANCHMSA-N 439.781 5.628 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]31C)O2 587408575 PSIZDGPJDQYZIT-ARRFDTESSA-N 447.619 6.059 30 1 IKEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546336 JHSAJZDATHQAEY-GTCCEBARSA-N 425.362 5.049 30 1 IKEF CCN(CCC#N)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587569768 HHGDUUOZYUSBPD-ZEQKJWHPSA-N 428.488 5.144 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587770906 KKUGHNMLGGDEHM-XMHCIUCPSA-N 438.300 5.271 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNC2CCCCC2)c1F 587893951 LDGUKQKKLDHIFK-UHFFFAOYSA-N 447.381 5.265 30 1 IKEF CSc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2c1 587965712 VNSMLWBHKPIEQM-XKEJGBKOSA-N 438.681 7.221 30 1 IKEF CCCCCCCCCCCCC[C@@]1(CC)NC2(CC2)Cc2ccc(Br)cc21 961614249 JTRGYXKQIQCROS-AREMUKBSSA-N 448.533 8.434 30 1 IKEF COc1ccc(C)cc1-c1cccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963188581 KIJZYMXSXYBUKS-IGYGKHONSA-N 444.578 6.883 30 1 IKEF Cc1ccc(Sc2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)cc1 963204112 KZINVJJOZGENOH-XZWHSSHBSA-N 446.619 7.359 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356578040 AZZAVZSMRIUOIL-VLZFSBLWSA-N 436.680 7.332 30 1 IKEF CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2c(F)cccc2Cl)N(c2ccccn2)N1 103919703 FDHUXGCJKMNKPW-OAQYLSRUSA-N 442.881 5.276 30 3 IKEF COc1ccc(C#CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 28862994 RCMZTEFBRMCIIV-UHFFFAOYSA-N 445.371 5.128 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(F)(F)C(C)(C)O 58543251 LRNVEDCUBISUTC-GUAWMVLVSA-N 436.627 6.979 30 1 IKEF C=CCN(CC=C)c1ccccc1C(=O)/C=C/c1cc(Br)c(O)cc1OC 71340604 JINJHHQNPZPVHF-ZHACJKMWSA-N 428.326 5.238 30 1 IKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)c2O)O1 95591015 OCIOEOPQPFHXHR-UVXPNCNTSA-N 443.370 7.506 30 1 IKEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1 95596771 YUZKSNNRXKBGSR-CCEZHUSRSA-N 425.484 5.824 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cccc2c1ccc1ccccc12 169337025 XAHZMGJVAQCPPI-SSEXGKCCSA-N 433.680 8.269 30 1 IKEF Cc1nc(N[C@H](C)c2cccc(-c3cnc(C#N)nc3)c2)cc(-c2ccc3ncsc3c2)n1 205843051 HHBFXWYETQJIMM-OAHLLOKOSA-N 449.543 5.564 30 1 IKEF CC(C)(C)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223689126 NVMAIAHDGXIJEP-NRFANRHFSA-N 441.604 5.133 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)COC(=O)CCc4ccc(O)cc4)[C@@H]2CC[C@@H]1C3 238742789 NRNRNSVXTOYZFV-BWORFVDWSA-N 436.636 6.837 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C#N)c2ccc(Br)cc2)N1 587685814 ZAIDQOPSQRVOBQ-RHXQLXPWSA-N 438.138 5.233 30 1 IKEF CCCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817848 DZBWZHVJDHOCDG-SIKLNZKXSA-N 440.485 8.255 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc2cc3sc(Br)cc3cc2s1 587920186 DKBVZBIPIFXOGF-UHFFFAOYSA-N 433.779 6.940 30 1 IKEF COc1cc2c(cc1OC)[C@@](CCc1ccccc1)(c1ccc(C#N)cc1)N(C)[C@@H](C)C2 962617018 ARESRTAQUOMNPZ-WTYVLRPYSA-N 426.560 5.328 30 1 IKEF CC1=C2C(=O)[C@H]([C@@H](C)C(=O)OCc3ccccc3)CC[C@@]2(C)C=C[C@@H]1Cc1ccccc1 1857616846 VSTPWLFEMYBSKZ-XOSJJEKJSA-N 428.572 6.097 30 1 IKEF C=CCc1ccc(OCc2c(Cl)cccc2Cl)c(-c2ccc(O)c(CC=C)c2)c1 1911571447 BJVQNEDRWMZRML-UHFFFAOYSA-N 425.355 7.402 30 1 IKEF C=C(C)[C@@H](C)C=C[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356333590 UPKVFBJFCYGFEP-IBIKSHGISA-N 430.673 5.352 30 1 IKEF CC(C)[C@H](C)[C@@H](C)[C@H](O)[C@@]1(C)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356686373 CIBBJGAKYYGAAG-QLDLLDKQSA-N 444.700 6.127 30 1 IKEF Clc1ccc(-c2nc3sccn3c2/C=N\OCc2ccc(Cl)c(Cl)c2)cc1 34262017 ZQWBOKJVVYNKTL-RMORIDSASA-N 436.751 6.574 30 3 IKEF N#C[C@]1(S(=O)(=O)C2CCCCC2)CC=C(C(=O)OC(c2ccccc2)c2ccccc2)C1 230512435 QCOASRRYOFCEEV-SANMLTNESA-N 449.572 5.049 30 3 IKEF COC(=O)CCCCCCC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 27979276 OBDWSQVBTZEYGL-BYNJWEBRSA-N 434.624 6.072 30 1 IKEF N#CCSc1nc2sc3ccccc3c2c(=O)n1-c1ccc(OC(F)(F)F)cc1 28949278 LAOCYCSJAWUIGG-UHFFFAOYSA-N 433.436 5.115 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)s1 84705175 OXGQQGFOOMMLIH-UHFFFAOYSA-N 435.549 5.501 30 1 IKEF C=CCn1cc(C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21 84739550 KQWJSPDWCKTIAH-UHFFFAOYSA-N 428.532 5.355 30 1 IKEF CCCC1=C(C(=O)OCC)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95571662 YITMUJBUDRUIOZ-VWLOTQADSA-N 443.587 6.301 30 1 IKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@@H](C)CCC=C(C)C)CC[C@]23C)[C@@]1(C)CCC(=O)O 238761195 CZQAPUYFUFOAPL-FOSHRBNYSA-N 440.712 8.595 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587769387 GBCZUQRHEYMNQM-ASSNKEHSSA-N 438.300 5.271 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587826541 HWUUGFROLSKUIX-VERVWZFWSA-N 442.328 5.195 30 1 IKEF CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 1857547195 HRGGIEKHJBVFBM-QFIPXVFZSA-N 440.465 5.620 30 1 IKEF O=C(/C=C/c1cccc(Cl)c1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 1857568955 BDFBMMUTKDTAFA-NTEUORMPSA-N 429.907 5.455 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C 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C=CCOc1c(Cl)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587697454 WGBRIFRSNCRWNC-WLRWDXFRSA-N 440.740 5.439 30 1 IKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 587858115 CUMIWGJLCBPLKL-CYBMUJFWSA-N 430.291 5.235 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cccc(C(=O)O)c2)c1 587882022 JQGHDUUPZMRFMD-UHFFFAOYSA-N 438.310 5.069 30 1 IKEF Cc1ccc(C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587884418 LLDIWKRIXMKHPD-UHFFFAOYSA-N 436.338 5.243 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)n([C@@H](C)c3ccccc3)c(=O)c2c1 587918941 NYULWSJKFCBZNE-INIZCTEOSA-N 446.959 5.356 30 1 IKEF CC1(C)OB(C[C@]2(c3ccccc3F)NCCc3cc(-c4ccccc4)ccc32)OC1(C)C 962659352 BUYBFUNWCSBDDY-NDEPHWFRSA-N 443.371 5.974 30 1 IKEF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(C#N)cc2)cn1C(C)C 1772611380 UTEMDHGTVVPITD-UHFFFAOYSA-N 435.474 5.144 30 1 IKEF CC(C)=CC(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C=C[C@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356402792 QLVYSVOIFUWRLY-VUJCXTMASA-N 438.656 5.127 30 1 IKEF C=C(C)[C@@H](C)CC=C(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356635431 ZCOFHRIQUCMETF-LPJBWESWSA-N 438.740 8.335 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(C)C 2356648586 IULLRLIZPZAIAB-GXQHFMDRSA-N 428.701 7.204 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356682656 ONOCTNWHGZQBIB-WTYMVWNGSA-N 438.656 5.271 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356691334 GGFQOZUEOVXPAY-ATBOJFQASA-N 440.756 8.581 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](OC)CC[C@]4(C)[C@H]3CC[C@@]21C 2356853274 REZSTVIVCXEZAB-LQMHBLNNSA-N 440.756 8.845 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O 39714764 MBUIFNPNESWHQQ-LZGZZAKVSA-N 430.673 5.952 30 1 IKEF in-vitro CCCCCCCCCCCC/N=C(N)/N=C(\N)NCc1ccc(Cl)c(Cl)c1 42989715 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N#CC[C@]1(c2ccc(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547914 VJAKNMYZMCYIKZ-SIKLNZKXSA-N 426.255 5.470 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587767064 QBVMNCVEZMWDCD-QMHKHESXSA-N 442.376 5.270 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(Cl)c1 587877885 KITZDBDTIRFECQ-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@@H](CC(C)=O)N2c2ccc(C#N)cc2)cc1 653795304 WHUORRGTDMBLHI-AREMUKBSSA-N 439.471 5.514 30 1 IKEF COc1ccc2c(c1OC)[C@](C)([C@](C#N)(Cc1ccccc1)c1ccccc1)N(C)[C@H](C)C2 962619642 FPFWKCUAWRDZHG-UEFPSYNTSA-N 440.587 5.500 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@]3(C[C@@H](C)[C@]2(C)C1)c1cc(Br)cc2c1C(C)(C)CN23 963067210 IHQRFTSOVAVXLG-RLSDKQNMSA-N 426.442 7.104 30 1 IKEF COc1ccc2c(c1)C/C(=C\c1ccc(-c3cn(-c4ccnc5ccccc45)nn3)cc1)C2=O 1857560812 DHOJUCSPUCIZIW-KGENOOAVSA-N 444.494 5.314 30 1 IKEF CCCCCCCC(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@@]2(C)OC1=O 2356324084 PLQYMOBYQVRZFP-HHHXNRCGSA-N 448.515 5.006 30 1 IKEF CC[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]32C)C1=O 2356499567 GADUESJTINJEPD-NBHZKILWSA-N 442.728 7.738 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@@H](O)C4=C(C(=O)C[C@@H]5C(C)(C)CCC[C@@]45C)[C@@]3(C)CC[C@]12C 2356629910 VFQLUDGXKAFJHY-LTYBQRFESA-N 440.712 7.348 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356668370 NXMDLWHSFKBNPF-LCNRJYHUSA-N 428.701 7.060 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@]35C[C@@]12C)C(C)C 2356709034 MOKNPKQLTXZSJP-KAOAMMLGSA-N 440.756 8.415 30 1 IKEF CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CC)O1 2356744057 YSWXFQGDHAFOMX-SLQAJWMNSA-N 430.522 6.696 30 1 IKEF C=CC[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834175 CMNLOAUYHHYCHS-HSZRJFAPSA-N 439.511 6.374 30 1 IKEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](COCc1ccc(F)cc1)[C@@]2(C)CCC1=CCOC1=O 53242892 NNIQBVZVYGUHBR-ZEJPXBKLSA-N 440.555 5.564 30 1 IKEF COc1cc(/C=N/c2nc3ccc4nc(SC)sc4c3s2)cc(OC)c1OC 96929314 DWZNSUSILVSPKV-AWQFTUOYSA-N 431.564 5.404 30 1 IKEF Cc1ccc(S(=O)(=O)/N=C(/Cc2ccc(C(F)(F)F)cc2)N(C(C)C)C(C)C)cc1 101965929 AUHYEJARPYECDQ-QLYXXIJNSA-N 440.531 5.463 30 1 IKEF CCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 103043632 ZMZIAYGICWCWMU-DBAYTGFXSA-N 428.725 8.303 30 1 IKEF CCC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 103877672 CMVKMHPFBXAIKE-JOCHJYFZSA-N 427.500 5.514 30 1 IKEF CC[N+]1(C)CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccc(Cl)cc2)C1 195491567 NENJSPDIPUQAKN-CILHDGBSSA-N 445.410 5.507 30 1 IKEF CCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C 299822228 HUKJJDIFISFPGO-UHFFFAOYSA-N 425.492 5.118 30 1 IKEF Cc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)c1 587625578 FHDYYTUKNIPKAE-UHFFFAOYSA-N 439.277 6.926 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587767464 AWISGDCSSNRDEB-LRTDBIEQSA-N 438.300 5.271 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)c2ncccc2c1 587891677 LTZFWUMDTKMYPN-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF COc1ccc2[nH]cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2c1[N+](=O)[O-] 963193833 LTZLOOAXYMDCLT-DHLKQENFSA-N 438.487 5.297 30 1 IKEF Cc1cc(C)cc(CC[C@]2(C3CCCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963199815 ZDZVWTLIEORDKO-ACHIHNKUSA-N 448.654 7.445 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](CO)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356284675 QFGCPIMZVWPNNF-YKVHOKFCSA-N 428.701 6.773 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4CCCC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356313425 YTRRKTCSLDKREX-GCGUYWGVSA-N 426.685 7.124 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@@H](C)[C@@](C)(O)CO 2356505328 AHSMWMWSJAPFEP-MUOIJCGPSA-N 428.657 5.728 30 1 IKEF C=C1CC[C@@]2(C)[C@H](C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H]2O)[C@H]1C 2356544896 HUTYZQWCTWWXND-HMNYKCFVSA-N 440.712 6.916 30 1 IKEF CC(=O)NCCSC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356587804 YCNKTCKWWJKFGH-GYPZLZQTSA-N 445.669 5.022 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 5853694 UQSLCFVGPXTNNK-ROUWMTJPSA-N 440.760 6.930 30 1 IKEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1 22927288 VRAWIBKOWMDZDE-AREMUKBSSA-N 440.031 5.234 30 1 IKEF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN=C(C)C)c1=O 29206314 ZIZZPCZZGMIZGF-UHFFFAOYSA-N 442.346 5.568 30 1 IKEF c1ccc(CS/C(=N\c2cccc([C@@H]3CN4CCSC4=N3)c2)Nc2ccccc2)cc1 29547325 QNPFUANMDOVGCO-QHCPKHFHSA-N 444.629 6.179 30 1 IKEF N#CCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40423823 QHQBMNXWJUAAHX-UHFFFAOYSA-N 429.863 5.008 30 1 IKEF CCCCCCCCCN1CCc2cc3oc(=O)n(C)c3cc2[C@H]1c1cccc(OC)c1 49757513 WKQKYEASPBXSOD-AREMUKBSSA-N 436.596 5.838 30 1 IKEF CN(C)CCCO/N=C1\c2cc(O)ccc2-c2c(-c3ccc(O)cc3)nc3ccccc3c21 73199064 LUJXNRPYGKEQCR-ORIPQNMZSA-N 439.515 5.014 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 137762480 KBICQESFAAFPAS-ZQTUQZJXSA-N 446.760 10.342 30 1 IKEF C=CCc1cccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12 587118107 KBUIDMHGCFQJLK-UHFFFAOYSA-N 427.386 5.130 30 1 IKEF Cc1c(F)cccc1-c1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc([N+](=O)[O-])c1 587135697 MSXYZUQBJRSAHQ-UHFFFAOYSA-N 440.356 6.143 30 1 IKEF N#CC[C@@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2ccc3c(c2O1)CCCC3 587497250 MCHDBFNRAURKLF-QHCPKHFHSA-N 435.321 5.584 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)ncn2-c1ccccc1 587886704 PTXQUGDBFNEWCP-UHFFFAOYSA-N 434.326 5.043 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cn(Cc2ccc(Cl)c(Cl)c2)c1=O 587912203 IJNUJKNQIUYFIR-UHFFFAOYSA-N 446.717 5.078 30 1 IKEF COc1ccc(Cl)cc1C#CCc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587916785 RQCULCOYJLMOMR-UHFFFAOYSA-N 441.933 7.175 30 1 IKEF Oc1ccc(N=C2C=CC3(C=C2)NCCc2c3[nH]c3ccc(OCc4ccccc4)cc23)cc1 963831544 HCEDMIUOVZTVNZ-UHFFFAOYSA-N 447.538 5.692 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 1772639659 WTABFZAGEIYEES-YSBCPJPDSA-N 430.629 7.692 30 1 IKEF CC=CC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl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n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21 72139447 QBGDRSUZERVYSY-UHFFFAOYSA-O 439.667 8.700 30 1 IKEF CCCCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1OC(C)=O 85832158 RBGMRYIQUCJPOW-UHFFFAOYSA-N 432.645 7.951 30 1 IKEF biogenic Cc1ccc([C@H]2[C@H]3CCC[C@@H](C3=NOCc3ccccc3)[C@H](c3ccc(C)cc3)N2C)cc1 101985753 ZJOUKDVTIDMLID-ZHTHUIBPSA-N 438.615 7.020 30 1 IKEF CCC(=O)OCC(=O)[C@]1(C)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)CC[C@@]21C 253700145 IYRCKWKZCNZKJU-PATIOSBNSA-N 430.560 5.161 30 1 IKEF C=C(C)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 255222392 KDPNQTAJEKAHNC-QIMXOBIASA-N 442.728 7.546 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cnc(Cl)[nH]c-2n1 587961417 SYDMMYNVAISLGR-MDZDMXLPSA-N 447.111 8.708 30 1 IKEF COc1ccc(/C=C2\CC/C(=C\c3ccc(OC(=O)C(C)C)c(OC)c3)C2=O)cc1OC 1772651087 RKMKZYQOMBDATF-KVOOEGMKSA-N 436.504 5.104 30 1 IKEF COc1ccc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccc(F)c(F)c3)nc3ccccn23)c1 1857648641 ZDRYHUJZUBWFGO-CPQOCIIQSA-N 446.453 5.592 30 1 IKEF 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]1OC(=O)C=Cc1ccccc1 2356443378 JYMRFFRJCMWZHS-BKNKMTCMSA-N 448.603 6.275 30 1 IKEF CC1=C2[C@@H]3C(=O)C=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]2(C)[C@@H]2C[C@@H](C)C(=O)C[C@@]2(C)C1 2356759684 LUSKWXDBHNQVEL-UILJXKACSA-N 434.576 5.601 30 1 IKEF CON(CCCCCC#CCCCCCCCCCc1cccnc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c1ccc(-c2ccc(OCCCCCN3CCN(c4ccncc4)C3=O)cc2)cc1 29402001 YMUKVEFALCARDF-UHFFFAOYSA-N 426.520 5.112 30 1 IKEF CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NC(=O)CCC(=O)O 43284719 SUZYCFXZMWIHPI-VWLOTQADSA-N 447.660 6.644 30 1 IKEF Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)c1 84740923 OJRFYJLEFSJHPU-JQIJEIRASA-N 444.534 6.788 30 1 IKEF Cc1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(c3ncc(-c4ccccc4)s3)[C@H]2CO)c1 95668674 IETNVBQUWNYVCM-USZFVNFHSA-N 437.568 5.642 30 1 IKEF N#Cc1c(-c2ccc3c(ccn3[C@H]3CC[C@H](O)CC3)c2)ccn2c(CC(F)(F)F)cnc12 101546258 UGZFYEMQFOUSJI-IZAXUBKRSA-N 438.453 5.408 30 1 IKEF C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 169316843 RMHQJORXOPJQKI-CUXSIMOFSA-N 441.619 5.757 30 1 IKEF CCCCCCCCCCCC[C@@H](C)CCCCCCCCC[C@H](C)CCCCCC 169622758 NTKHGHVWYCVWQS-FIRIVFDPSA-N 436.853 12.051 30 1 IKEF C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\N=C\C=C\c1cccs1 221679467 MNWPAKFIQYOFGM-ALZOZDESSA-N 430.396 5.827 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 299814797 FVWJYYTZTCVBKE-IAIMVVDMSA-N 442.728 6.997 30 1 IKEF C#Cc1cccc(NCc2nc(-c3ccc4nccnc4c3)c(-c3cccc(CC)n3)[nH]2)c1 473244990 RPTABDYCBXXWII-UHFFFAOYSA-N 430.515 5.238 30 1 IKEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c(-c4ccccc4)n(C)c4ccccc14)[C@@H](C2)C3=O 587430311 GMJMVKLTBLDHPK-RBTNQOKQSA-N 434.495 5.410 30 1 IKEF Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587623891 BTRQKXFPRDWJFY-UHFFFAOYSA-N 447.675 6.998 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(Cl)cc2[nH]1 587957249 JFICHUIGAMPRPK-KTKRTIGZSA-N 445.135 9.967 30 1 IKEF C[C@@]1(c2cc(F)ccc2Br)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963187222 IBTRCIWDKFLHRA-RPWUZVMVSA-N 435.340 5.975 30 1 IKEF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189753 DBQSAPKGIPXFBR-YTMVLYRLSA-N 449.554 5.488 30 1 IKEF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#CC2CCCCC2)cc1Cl 1772651726 LQOAMYBTSKLKAE-UHFFFAOYSA-N 440.396 5.076 30 1 IKEF CCCCCCCCCCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O 1857587844 WAKMXMOBKYNLIZ-UHFFFAOYSA-N 437.648 6.436 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)O 2356316352 ZOOLJLSXNRZLDH-FQEVSTJZSA-N 436.526 5.037 30 1 IKEF CCC[C@H](C)C(=O)C(C)=C[C@H](C)C=C(C)C=C(C)C=C(C)C[C@@H](C)C(=O)[C@H](C)C(=O)CC 2356789940 DWYYUAZKLLGLIS-SVVSVUQJSA-N 442.684 7.624 30 1 IKEF Cc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(C)c1 68573783 CYSPAJXNYDDUFH-JTQLQIEISA-N 433.217 5.277 30 1 IKEF biogenic O=C(/C(=C\c1ccccc1Cl)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 73274020 MTQTZKYAAKOIIW-KGENOOAVSA-N 431.340 5.832 30 1 IKEF Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(C(F)(F)F)cc1 95614967 YBBWTVGRVHTTDD-MOSHPQCFSA-N 441.478 6.005 30 1 IKEF in-vitro C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119312854 XHOGEOQSRLNKKB-ZLSMZAHZSA-N 442.728 6.997 30 1 IKEF in-man N#Cc1cccc(CN(Cc2cccc(C#N)c2)c2ccc3[nH]c(=O)c4ccccc4c3c2)c1 136861456 XAURYNOEHTYOMG-UHFFFAOYSA-N 440.506 5.631 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 256367729 AJBZENLMTKDAEK-ICYUMYHSSA-N 442.728 6.996 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 257557811 USHMBEFGKMCIBD-VFBRDSTPSA-N 426.641 5.577 30 1 IKEF endogenous,in-man CCCCCCCCOc1cc2nc([C@H]3CCCO[C@@H]3CC)[nH]c2cc1Br 586909443 DYUUNSBKIPDHNK-OXJNMPFZSA-N 437.422 6.737 30 1 IKEF Cc1ccccc1[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570965 JYTGVKZKJQEMQE-NAKRPHOHSA-N 433.463 5.478 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C 587818159 CGTVFURGNVKPBL-NPMABZOXSA-N 434.393 5.845 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#Cc3ccccc3)s2)N1 587844923 CPFKDBOWENZOLH-PEBXRYMYSA-N 426.354 5.673 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2cc(/C=C\C(=O)O)ccc2OC)cc1 587907559 NPNGCZWHCULORN-AUWJEWJLSA-N 448.902 5.434 30 1 IKEF CCCCCCCCCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227257 GETMKFLHSIDMRS-SVBPBHIXSA-N 446.591 6.053 30 1 IKEF C=CCOc1ccc(Cc2cc3c(s2)CCN2Cc4c(OC)ccc(OC)c4C[C@@H]32)cc1 1857642783 VDMNVPZXMVNBJJ-DEOSSOPVSA-N 447.600 5.576 30 1 IKEF COc1ccc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3F)cc2)cc1 1911574147 VXPOYIBVTIOFTP-HSZRJFAPSA-N 436.483 5.083 30 1 IKEF C[C@@H](CCCC=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCc1ccccc1 2356358014 WVDDKWWZSZONMU-QHCPKHFHSA-N 434.620 7.211 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356614165 KAIVGEVOBNIWLR-BCNBRPDVSA-N 428.657 5.705 30 1 IKEF CCN1CC[C@@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)/C=C/c2ccc(Cl)cc2)C1 1635085 PYGIJQFAQRQZHN-YGUBBZAJSA-N 430.375 5.362 30 1 IKEF Cc1cc2c(cc1C)NC1=C(N2)O[C@@H](c2c[nH]c3ccc(COc4ccccc4)cc23)C1=O 5487555 ZGMKVTNCNWKNBX-SANMLTNESA-N 437.499 5.711 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@]12Cc3c(O)ccc(O)c3C[C@@H]1O2 28257637 XHSQLTJRPQKNHN-ZYWQMIGXSA-N 440.580 5.066 30 1 IKEF CCOc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 73312554 XAESBTCOAVWCGY-LIWZRIGLSA-N 448.647 6.608 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 95913350 RFCPTXGFYWKJJB-JYFHCPMTSA-N 442.728 6.997 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CC2CCCCC2)[C@]13C(=O)O 102219389 FUOMMLDFENOIIL-SJZYQRHCSA-N 426.597 5.451 30 1 IKEF CC[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 103173836 NSTKUASNQYAXSP-PVMPMMCJSA-N 426.589 6.566 30 1 IKEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1 169312730 KRDSVCZRKNKISC-SDNWHVSQSA-N 427.460 5.228 30 1 IKEF CSC1=NC(=Nc2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(O)cc1 253683312 MSYGGEMGJUAKEY-UHFFFAOYSA-N 449.664 7.253 30 1 IKEF C=C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C 255264209 SCNVZHXBWGDYGK-PZDNYWHUSA-N 440.712 7.514 30 1 IKEF CS(=O)(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626918 YXVPTRWWKUPPBI-UHFFFAOYSA-N 425.325 5.415 30 1 IKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC 587801568 LSFPHWRQNLQHNH-ZSEKCTLFSA-N 434.349 5.348 30 1 IKEF CN(C)c1nc2ccccc2c(O)c1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188453 ASBJRZSCQPMCEL-RSXGOPAZSA-N 434.543 5.219 30 1 IKEF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)[C@@H]2C1 963190977 GKEYLYKMQCMBRM-WPZQMRLTSA-N 443.591 5.138 30 1 IKEF C=C1Nn2c(nc(C(C)C)c2[C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)S1 963191811 IGXJKIMLMMUFEG-JTHBVZDNSA-N 427.577 5.339 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1coc(-c2ccc3c(c2)OCO3)n1 963197799 SYFBHHJAGKNFTP-OZXSUGGESA-N 435.483 5.283 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]12/C(=C1\CC(=O)c3ccccc31)C(=O)c1ccccc12 963228659 MIWPLPDVKNZTFD-QKYPUUHESA-N 433.551 5.823 30 1 IKEF CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)c1ccc2ccccc2c1 2356353170 JLHXEAWEIILMJB-SHQCIBLASA-N 446.635 7.904 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]([C@H](C)CC)C(C)(C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356411155 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5.092 30 1 IKEF C[C@H](C=O)[C@H]1c2c(c3ccccc3n2C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C 95557612 WDUUPFUQCUSPLG-BEFAXECRSA-N 428.529 5.094 30 1 IKEF CCCCCCCCCCNc1cccc(NCCCCCCCCCC)c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c2ccc(CCOC(C)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587399300 IXFFWLOYKDUELS-MHZLTWQESA-N 437.580 5.904 30 1 IKEF CCCCCCCCc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587600293 ALCHRRDDXXJJKI-WNJJXGMVSA-N 444.571 7.172 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#Cc3ccccc3)cs2)N1 587845658 FGRUZXKFAXARGC-JLCFBVMHSA-N 426.354 5.673 30 1 IKEF Cc1cc(C)c2c(c1)CC(C)(C)C(=O)[C@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963207541 RBNHSBAIWMSASO-VIZCGCQYSA-N 434.583 5.821 30 1 IKEF C[C@@]1(c2ccc3ccc4ccccc4c3c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963209859 YOLDUAQWDWCSAT-AJQTZOPKSA-N 438.574 7.379 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(Cl)cc1)[C@H]1O[C@H]1c1ccccc1 963271912 XIQQKACXBPTCMH-HJOGWXRNSA-N 426.343 5.531 30 1 IKEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1C=C1[C@H](O)NC(=C)[C@@H]1O 2356438076 RECGGGXCRDNAOP-XCZPVHLTSA-N 446.635 5.829 30 1 IKEF CC1(C)CC(=O)C=C(c2ccc(COC(=O)C(c3ccccc3)c3ccccc3)cc2)C1=O 61921082 QLDHTRVQPSVEJW-UHFFFAOYSA-N 438.523 5.513 30 3 IKEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccc(C(F)(F)F)cc3)C2)c1 29390532 PNDYVSXOBJDAPK-HXUWFJFHSA-N 444.501 5.043 30 1 IKEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)cc1 45367086 ROSVWAJNKLKXAZ-UHFFFAOYSA-N 438.527 5.256 30 1 IKEF CCCC[C@@H](CC)COC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575188 FXZCUFFOPKNPDY-SCZZXKLOSA-N 442.265 5.781 30 1 IKEF biogenic Cc1ccc(NS(=O)(=O)c2ccc3c(c2)O3)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 84712548 OYERSFLJGNIXRX-AUEPDCJTSA-N 449.315 5.665 30 1 IKEF C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@]2(O)OC 85546393 IOYQYPJTIDOCKK-CCELUNPOSA-N 432.560 5.278 30 1 IKEF biogenic,in-vitro CC(C)CCCC[C@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 169359264 GYHIFUWFMXPMSO-ZRNKXSNCSA-N 430.629 5.488 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@H](C)[C@H](OCc1ccccc1)C(C)C 195348234 MWTCQRUHLHPMAV-DROAJWFSSA-N 439.640 6.744 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(C)(C)[C@H](O)[C@@H]4CC[C@@]32C)[C@@]1(C)CCC=O 238779896 IMZJFFRPDSNASW-VLXMDZSCSA-N 442.728 7.594 30 1 IKEF Fc1c(F)c(F)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1F 587111603 PHLGCACJSGRKNZ-UHFFFAOYSA-N 430.245 5.942 30 1 IKEF C[C@@H](c1nc2ccc(OC(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128517 BEDPTRXEUMQWQG-YFKPBYRVSA-N 430.711 5.796 30 1 IKEF N#Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587338973 QUXNGQFKBFMLPJ-XTEPFMGCSA-N 435.454 5.706 30 1 IKEF Cc1c(-c2ccc(F)c(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625952 NTCNMOFQSNJAHT-UHFFFAOYSA-N 440.156 7.083 30 1 IKEF COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCC(=O)O)cc1F 587626311 RXLBKYNPDOMGEL-UHFFFAOYSA-N 449.322 6.037 30 1 IKEF C=C(C)COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587801707 NBVMXHLZTDMCAN-PEBXRYMYSA-N 434.349 5.565 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 685935444 ICFXJOAKQGDRCT-FJSJTIOKSA-N 428.701 7.204 30 1 IKEF biogenic,in-vitro C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772593130 LVTNPIQLAOEJCL-VPXBUFHZSA-N 432.652 5.976 30 1 IKEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(OC)cc3)C[C@@]21C 1857577014 SWLSHPWYSWBPQE-DYAISBIGSA-N 432.604 5.675 30 1 IKEF C=CCc1ccc(O)c(-c2ccc(OCc3c(Cl)cccc3Cl)c(CC=C)c2)c1 1911575981 XZBRPBMVYOIWBX-UHFFFAOYSA-N 425.355 7.402 30 1 IKEF C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@@]3(C)CC[C@]2(C)[C@H]1Cc1c(O)c(C)c(C)oc1=O 2356327814 JCMQWUXCWUAYCA-QBRKISHGSA-N 440.624 6.407 30 1 IKEF CCCCCCCCCCCCCCC=CCCC(Br)=CCCCC(=O)O 2356546614 OINPZQORURIPFB-UHFFFAOYSA-N 443.510 8.948 30 1 IKEF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)C(=O)CC[C@@]54C)[C@@]3(C)CC[C@]2(C)CC1=O 2356647363 JRSBVXYQMNBWIO-XWDZLMQQSA-N 438.696 7.556 30 1 IKEF COc1cc(C2=CC(=O)[C@@H]3C(O)=C(CC=C(C)CCC=C(C)C)C(O)=C[C@@H]3O2)ccc1O 2356829365 IXRXFQPOYRANEZ-DQEYMECFSA-N 438.520 5.676 30 1 IKEF N#Cc1ccc(NC(=S)N2CC[C@H]3C[C@H]2c2cc(-c4ccc5c(c4)OCO5)ccc23)cc1 101837492 IXLDQQKCIYBZJD-CVDCTZTESA-N 439.540 5.585 30 3 IKEF N#Cc1c(O)nc2[nH]nc(/N=N\c3c(O)ccc4ccccc34)c2c1-c1ccc(Cl)cc1 5544199 KGGQEVJUSKQFAB-OHYPFYFLSA-N 440.850 6.130 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)ccc2F)cc1C 72183234 JGTRBEGVJNNKEG-UHFFFAOYSA-N 429.492 5.416 30 1 IKEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)C2 299806473 SAMQAQQHJAUYDF-BFZJZIARSA-N 437.587 5.448 30 1 IKEF CCCCCCCc1c(-c2ccccc2)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366149 SQWJIQSELAEJFW-UHFFFAOYSA-N 449.594 8.837 30 1 IKEF O=C(c1ccc(F)cc1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626234 RPMUGCUUXZQASB-UHFFFAOYSA-N 443.240 6.594 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ccc(C#N)c(O)c3)c2)N1 587733603 OWCLYNWSGDCYPA-NPMABZOXSA-N 437.312 5.456 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccc(F)cc2)cc1 587896258 OYKJUUOUDAUNIZ-UHFFFAOYSA-N 440.301 5.074 30 1 IKEF CN(C)C(=O)Sc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963191515 OYWAKDZHMROIHU-LOSJGSFVSA-N 427.573 5.673 30 1 IKEF NC(=Nc1cccc(/C=C\c2cccc(N=C(N)c3cccs3)c2)c1)c1cccs1 1772653445 OCBKCTHZOMZATQ-QXMHVHEDSA-N 428.586 6.054 30 1 IKEF CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)c1ccc2ccccc2c1 2356376590 VBZRSXSHIUAXCU-SQHAQQRYSA-N 445.627 7.112 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356421916 YXYBPDUPPKSWRM-CDGLZPLRSA-N 428.701 6.750 30 1 IKEF CC(C)[C@@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356681294 PHSZAZSSTVAOCG-PINGSLCVSA-N 440.668 5.416 30 1 IKEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1 28871229 UQSSMJOJBRVAJZ-RMKNXTFCSA-N 449.469 5.134 30 1 IKEF Cc1cc(-c2ccccc2)c2c(nn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c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c1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1F 64274698 DDPAWOCLCBBTPS-NDENLUEZSA-N 436.479 5.592 30 1 IKEF Cc1n([C@@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc2ccccc2c1 96915332 LLUPIWQEHDUSKF-FQEVSTJZSA-N 445.542 6.629 30 1 IKEF CCCCCC/N=C1\CC(C)(C)CC(O)=C1C(=O)CCCN1C(=O)c2ccccc2C1=O 101986565 VGCLSECVMMULIT-NHFJDJAPSA-N 438.568 5.285 30 1 IKEF CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937156 PKESXWKAOMUZDM-JCKGKAPKSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CC[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 299848641 NSTKUASNQYAXSP-XZYSCLKLSA-N 426.589 6.566 30 1 IKEF CCCCCCCCCCCCC[C@]1(CC)NC2(CC2)Cc2ccc(Br)cc21 961614257 JTRGYXKQIQCROS-SANMLTNESA-N 448.533 8.434 30 1 IKEF CCCCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772638239 INDIIPGRWZLIMY-RDRPBHBLSA-N 438.576 5.277 30 1 IKEF CC1=C[C@@H]2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@@H](CC1)C2(C)C 2356346287 NQXSTPNIDYJOBI-XAKYGLSOSA-N 448.603 5.526 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@]12C 2356410853 UHEYRGGPLGHYEO-ZHKHFFIYSA-N 440.756 8.415 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356545030 BQSYTCIKKXQHQC-ISMBIPAMSA-N 428.657 5.849 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@@H](C)C(=C)CC[C@]4(C)CC[C@]32C)[C@]1(C)CCC(=O)O 2356608888 KAKDSTYYULDNHW-FDMKZGRZSA-N 440.712 8.285 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@@]21C)C(C)C 2356799671 USMWUJPZDJDXKL-ABKRVZGBSA-N 428.657 5.801 30 1 IKEF CC(=O)OCc1cc(O)c2c(c1C=O)O[C@@](C)(CCC=C(C)CC[C@@H]1OC1(C)C)C=C2 2356859585 SVZJIYRBNZOQOH-DHLKQENFSA-N 428.525 5.116 30 1 IKEF O=C1C=CC2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)[C@H](Sc2ccccc2O)C1 6009978 MVOSDBCIDUUTEH-UBFVSLLYSA-N 430.525 5.608 30 3 IKEF C[C@H](/N=C(\O)C1CCC(Cn2c(=S)[nH]c3ccsc3c2=O)CC1)c1ccccc1 2925578 LCBVOXQVDIUKNP-UQPPLGOBSA-N 427.595 5.645 30 1 IKEF NC(N)=NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1ccccc1Cl 29039653 CGHBZUHTVSAANX-UHFFFAOYSA-N 444.922 5.068 30 1 IKEF CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1 49068921 ILQPFWGPYWQTHJ-RPAADVPWSA-N 449.570 5.503 30 1 IKEF Cc1cccc2c(/C=N/Nc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c[nH]c12 58626683 KWMUWWSRTQJSAG-VYVUJPJFSA-N 436.359 6.508 30 1 IKEF Cc1cccc(OCC(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)c1C 59052558 IGBGDUNRQDKLSQ-XTCLZLMSSA-N 431.573 5.819 30 1 IKEF Cc1cc(Oc2ccc(/C(=N/O)N3CCN(c4ccccc4)CC3)cn2)cc(C(C)C)c1 72101760 XLVVYJPLYJRBGW-SGEDCAFJSA-N 430.552 5.264 30 1 IKEF NC1=C(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ccc(F)cc2)c2c(ccc3ccccc23)O1 84687250 UBHYCKGBYMGBGZ-DEOSSOPVSA-N 434.470 6.038 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)C(C)C 95587347 SGROLYGAIBEKCV-JXMROGBWSA-N 436.504 5.346 30 1 IKEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1 101202360 OIJZGDHTGREJNF-JKIUYZKVSA-N 431.555 5.862 30 1 IKEF O=[N+]([O-])c1ccc(N/N=C(\C=C\C=C\c2ccccc2)CCc2ccccc2)c([N+](=O)[O-])c1 238759857 PLZYRRJHJQQGKB-NDMMASGLSA-N 442.475 6.173 30 1 IKEF C=C(CC[C@@H](C)[C@H]1[C@H](O)CN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C 238765446 VLXOECKRUJFBHO-SFUZADGUSA-N 427.673 6.104 30 1 IKEF C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255234367 MIMFGBDIMNNWHS-YPXXWRHSSA-N 438.740 8.213 30 1 IKEF Nc1ccc(Oc2ccc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c3c2)cc1 586909069 FDPFJRMLTJIXDJ-AREMUKBSSA-N 433.552 5.587 30 1 IKEF C=CCc1c(-c2ccc(Br)cc2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586993073 HVDRIMLFOKIXSJ-UHFFFAOYSA-N 440.340 6.913 30 1 IKEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Cc2nc(S)c(C#N)c(CC)c21 587492411 PBKGCQNOIQJVEV-RUZDIDTESA-N 436.577 5.296 30 1 IKEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516355 RUYNKUBUNPTWAK-DEOSSOPVSA-N 427.504 5.058 30 1 IKEF COc1ccc(Cl)cc1C#Cc1sc(Br)c2sc(C(=O)O)cc12 587921002 PAXAWKXVEHBHMR-UHFFFAOYSA-N 427.728 5.485 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H](CC(=O)O)[C@H]1CCN 2356320168 JUECXXDEPSBHKA-XDZXDJIYSA-N 425.657 6.784 30 1 IKEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)CC(C)=CC)[C@@H]1OC(=O)CC(C)=CC 2356601180 MYAWNKRSPFGJOE-JXPLFCDWSA-N 444.612 5.740 30 1 IKEF CC(C)C(=CCO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]21C 2356617882 VUZIWGKCLSDAPL-CUKJOTIHSA-N 440.668 6.016 30 1 IKEF CC(C)=CCCC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]12C 2356633451 YSFGMSKQXKVXAR-PWZFHORASA-N 438.696 7.744 30 1 IKEF CC[C@]1(CC[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1(C)C 2356670460 PHHSKRKRZPZUFS-FSEWUFQASA-N 430.717 7.380 30 1 IKEF COc1ccc(CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1 13601061 YQDDNXJWJDQWEC-WGOQTCKBSA-N 430.355 5.473 30 1 IKEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccccc12 16423853 GHCHPKUPRWVVTJ-LQTXRJQHSA-N 432.951 5.683 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCCCC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C 38192941 XFALGIQXDHGEPT-NMDMRCSBSA-N 440.712 7.665 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCS[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 43409358 HMALDKCAOQAUGJ-LGKJVKDYSA-N 430.695 5.585 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 82051139 FVWJYYTZTCVBKE-NCRQETGSSA-N 442.728 6.997 30 1 IKEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82160147 JOZQBIGGMOJLLS-KDURUIRLSA-N 431.584 5.126 30 1 IKEF CCCCCCCCCCCCC[C@H](O)CCCCC[C@H](O)CCCCCCCCC 86046412 KBRWMWGJCNOWBX-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(N[C@H](C(=O)O)C(C)C)C1=O 103103341 IGCZSHRZOSFXMV-OLTWUHDKSA-N 443.584 5.032 30 1 IKEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)Nc3ccc(N(C)C)cc3)cc2)cc1 113254483 RUDIZZXWPNMJFN-HXUWFJFHSA-N 427.548 5.434 30 1 IKEF COc1cc2[nH]c(=O)c(-c3cccs3)c(-c3cccc(C#N)c3)c2cc1-c1ccccc1 168213710 NGGUBKYYRWBEMW-UHFFFAOYSA-N 434.520 6.471 30 1 IKEF C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 211306385 SACZGWYCTHJDED-YWRXSOOUSA-N 433.548 5.631 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)nc(Cl)cc2c1 587885733 CHJRGNJIWINDBQ-UHFFFAOYSA-N 438.141 5.559 30 1 IKEF CSc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587891481 GZYYSHWGMYIYCC-UHFFFAOYSA-N 432.294 5.445 30 1 IKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 653733721 SXBFQUGQZSZHAW-UHFFFAOYSA-N 446.514 6.425 30 1 IKEF CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(CCCN)cc2)C1=O 1857553223 VFQUTKLPFLZUST-UHFFFAOYSA-N 428.580 5.276 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356285402 IVRKNAACXHGMPI-VHMZIPGRSA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@]23C)[C@]1(C)CCC(=O)O 2356532282 IOTHCFRVPUDWOE-XHMKHXMMSA-N 440.712 8.739 30 1 IKEF C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC 2356759985 OMOFMBKCGAUFRR-RJKWBYLOSA-N 426.685 6.692 30 1 IKEF C=CC[C@@H]1NN2C(=O)[C@@H](CCc3ccccc3)[C@@H]3c4ccccc4C=NN3[C@@H]2c2ccccc21 203465181 BGFGVJWNTBETGN-LJWNLINESA-N 448.570 5.303 30 3 IKEF CC[C@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C(C)=O)C1 13523463 RPSVZMJVPOGOLG-MHZLTWQESA-N 442.563 5.276 30 1 IKEF N#Cc1ccc(Cn2cncc2COCc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1 28389338 GRFCAFHOPPJPCO-UHFFFAOYSA-N 448.353 6.494 30 1 IKEF CCN(CC)CCCNc1nc2c(Nc3ccc(C#N)cc3)c3ccccc3nc2s1 40395283 QUELVCWKIDQIBL-UHFFFAOYSA-N 430.581 5.604 30 1 IKEF CCC[C@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2cc(C)ccc2C)=C(O)O1 101481783 VFCQZZZKBUCCDT-MHZLTWQESA-N 432.585 7.047 30 1 IKEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(F)cc1 103867259 XNMHMHMCXIHQFN-MQRAUHDPSA-N 439.914 6.244 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc5)CC[C@]34C)[C@@H]1CC[C@@H]2O 118938975 DJHPSHMRJKORNN-RMQUHUQRSA-N 426.557 5.733 30 1 IKEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3[C@H](C(C)C)CC[C@@]3(C)CC[C@@]12C 257520161 QEDMSLJZGCZBIF-JFMBJFNYSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 299820591 HTGUYFSDVNNMTD-SFHVURJKSA-N 444.483 5.509 30 1 IKEF Cc1cccc(O[C@@H](C)C(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)c1C 472781103 ZVOMOPDMDAIREY-QFIPXVFZSA-N 445.600 6.208 30 1 IKEF FC(F)(F)c1ccc2ncc(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)cc2c1 587113756 ZHKWPTHXNDETPJ-UHFFFAOYSA-N 449.276 6.835 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 587230022 DXTAHZNKQQUNGC-UHFFFAOYSA-N 444.367 5.158 30 1 IKEF Cc1c(Br)cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1C 587231058 RIUQFBLUMXLCBA-UHFFFAOYSA-N 432.325 5.488 30 1 IKEF N#CC[C@]1(c2ccc(Cl)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333279 NAHCZLJRUNLTGU-JTHBVZDNSA-N 425.818 5.492 30 1 IKEF C=C(C)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587799653 BRRKHIRFPCCPIK-RCDICMHDSA-N 434.349 5.565 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCCCC(=O)O)C1CCCCC1 963196819 RMYJTGOEOHPLRA-PXJZQJOASA-N 444.619 6.620 30 1 IKEF Cc1ccc(Sc2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)cc1 963204103 KZINVJJOZGENOH-KYJUHHDHSA-N 446.619 7.359 30 1 IKEF N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 1857773672 OCPDERLKIGTUNG-UHFFFAOYSA-N 428.923 5.026 30 1 IKEF CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@@H]1[C@](C#N)(OC=O)c1cccc(Oc2ccccc2)c1 2356373397 ZDMGTJPVWLSUND-KAGYGMCKSA-N 449.856 6.328 30 1 IKEF C=C(CC[C@H](C)[C@@H]1C[C@H](O)C2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C)C(C)C 2356400783 KAOPRSSOMNNLLF-YJMCAPPVSA-N 442.684 5.951 30 1 IKEF C[C@H](CC=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C 2356569800 SBWOSFBOAAMLIS-FNRKMPGKSA-N 440.756 8.703 30 1 IKEF CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43284888 AGOIHCNDEWXAGS-RPWUZVMVSA-N 433.633 6.266 30 1 IKEF CCCCCCCCCOc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 49888676 KOIVLPUPQPICGV-CRXYYGHGSA-N 442.684 8.034 30 1 IKEF CCCCCCCC[C@H](C(C)C)C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 230502520 NSLDIPLJKMSRKQ-JOCHJYFZSA-N 428.613 7.270 30 1 IKEF C=C1CC/C=C(\CO[C@@H]2CCC(=C)[C@H]3CC(C)(C)[C@@H]3CC(=O)C2=C)CC[C@@H]2[C@@H]1CC2(C)C 238760125 QNWUKAPRXIAXCS-RSZYDBLBSA-N 436.680 7.618 30 1 IKEF C=C1CCCC(C)(C)[C@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1CC)C(=O)C=C(OC)C3=O 238775742 FBKTXRWCMSOJAX-NWBLWUIWSA-N 438.564 5.893 30 1 IKEF Cc1ccc(OC(C)(C)C(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1 472802978 YYNJQDMARYSQEO-UHFFFAOYSA-N 445.600 6.290 30 1 IKEF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C#N)cc(Br)c2[nH]1 586969795 YJZHGEYRWHTYIO-UHFFFAOYSA-N 431.315 5.520 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587733841 PPZDGHBWOLNWSW-VOIUYBSRSA-N 435.340 5.594 30 1 IKEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)(C)C)c1 587883108 WNVADGUQPMLVSN-UHFFFAOYSA-N 430.419 6.299 30 1 IKEF Cc1c(F)ccc2c1[C@]1(NCC2)C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21 962093320 PKINPMJFDOMKEA-MHZLTWQESA-N 446.953 5.002 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@@H]2c1cn(-c2ccc(O)cc2)nn1 1857631995 PPDJVNUQDJWVNM-VWLOTQADSA-N 437.499 5.294 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)C[C@@H](O)C=C(C)CCC=C(C)C(=O)CC=C(C)C)c1 2356581073 JCKYVJZLCQFWAZ-VWLOTQADSA-N 440.624 6.547 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)O1 2356683950 HXCVTTSIJYSHGE-MNSNFRGTSA-N 444.744 8.080 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356768860 SOKRNBGSNZXYIO-UZSXUBSUSA-N 440.712 7.204 30 1 IKEF Fc1ccc(/N=C2\CSc3nnc(-c4cc(F)c(Cl)cc4Cl)n3N2)cc1Cl 40867199 HSBLOVZFVMYLNE-UHFFFAOYSA-N 446.697 5.563 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@H]21)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3OO 42876504 LIIZITNTZHGGHB-HZOGWCCWSA-N 430.673 7.023 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(CC)CC)C[C@@H](O)C[C@@H]1O 102193165 KWGCQDHYSNRQEA-IWJSHSMTSA-N 440.712 7.392 30 1 IKEF COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1 169298431 PSFMSGUIRQXJBO-LNYGVPGBSA-N 445.559 6.361 30 1 IKEF CCCC[C@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 169342693 MKMXEOIBEFRGOU-KALYTDODSA-N 427.585 5.246 30 1 IKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CCCCCC 169622749 WROJLAGARSHZKQ-CONSDPRKSA-N 436.853 12.051 30 1 IKEF Cc1ccc(C)c(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)c1 253989060 JDWVQLOPTIJBCY-UHFFFAOYSA-N 432.524 6.852 30 1 IKEF C#CCCCn1c2cc(OC)ccc2c2cc[n+]3nc4c(cc3c21)-c1cccc2cccc-4c12 299867027 PREMPXABWRYGQB-UHFFFAOYSA-N 440.526 6.151 30 1 IKEF CCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626038 QCYYPPHJYLTHAI-UHFFFAOYSA-N 441.293 7.334 30 1 IKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3ccc(F)cc3F)n2)cc1 1857651796 MVLUBVHJPZOZLV-KKMKTNMSSA-N 436.393 5.101 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@]12C 2356410850 UHEYRGGPLGHYEO-LZCXCRLKSA-N 440.756 8.415 30 1 IKEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2C[C@H](O)[C@](C)(O)[C@@H]2C1 2356504862 HXRJIIOHNYUTET-ANMXWXPCSA-N 437.624 5.126 30 1 IKEF CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC[C@@H](C)C(=O)C=CC(C)(C)O 2356537141 IYCXEUJWEYAKOG-HXUWFJFHSA-N 442.596 5.503 30 1 IKEF C=C1C=C2[C@]3(C)[C@@H](CC=C[C@]34[C@@H]1C4(C)C)CC[C@@]21CC[C@H](C[C@H](CO)Cc2ccccc2)C1 2356628294 OCOYGJIGYNSOIS-XZFHEDMASA-N 442.687 7.529 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C[C@H]5CC[C@@]43C)[C@H]12 2356640126 PNVRAGGSHZKZJJ-SGEAFZRUSA-N 428.657 6.453 30 1 IKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 6036287 PGGIMLIQOHYFIS-PUXRVUTHSA-N 440.712 7.658 30 1 IKEF endogenous,in-man C=CC[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C[C@@H]1O 13602234 MAMOVCIFGULFBN-IBSRNCNISA-N 428.745 8.271 30 1 IKEF O=C(O)COc1cccc2c1CCC[C@@H]2CCON=C(c1ccccc1)c1ccccc1 26019467 JITBOGANJCPTTN-HXUWFJFHSA-N 429.516 5.429 30 1 IKEF COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC 28711714 RBDGPWIWHUSKOE-AWQFTUOYSA-N 433.533 5.134 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)OCC)cc1 43663960 NCIJDYNKYJVFLR-UHFFFAOYSA-N 431.661 7.716 30 1 IKEF C1=C(CS/C(=N\C2CCCCCCC2)NC2CCCCCCC2)N2CCN=C2S1 49841346 XPJOLOSQHLCVQV-UHFFFAOYSA-N 434.719 6.151 30 1 IKEF CC(C)CCC[C@](C)(O)[C@H]1C(=O)C(O)=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 261523220 RPOZHMVPPTWLDB-FPKRAARGSA-N 428.613 5.697 30 1 IKEF C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1cc(/C=C\c2ccc(F)cc2)nc2ccc(OC)cc12 299853385 JRIHJDYEAGXVHI-DJLABHKESA-N 444.550 5.483 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587229741 CHHJBEQXFCJWGO-UHFFFAOYSA-N 427.817 5.781 30 1 IKEF O=C(c1cccs1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587638007 SJPSTIJKRUEGAE-UHFFFAOYSA-N 439.308 5.448 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587705748 OJBIXBXJSWBFLN-HOGDKLEQSA-N 441.127 5.252 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(F)(F)C(F)(F)C(F)(F)F)N1 587708957 GOXPKGFEVSYDHJ-KGFZYKRKSA-N 426.145 5.171 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCC/C(=C\c3ccccc3)C2=O)N1 587822618 LQRCMZXDFBHVDB-MAOMKZPBSA-N 428.345 5.616 30 1 IKEF COC(=O)c1cc([C@]2(CC(C)C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c[nH]1 963190359 MXAFODYXBMIODC-XNMGPUDCSA-N 427.548 5.214 30 1 IKEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc(Cl)c3Cl)cc2)ccn1 1772635344 IPMGMJIUWXCBKG-JXMROGBWSA-N 427.287 5.436 30 1 IKEF C=C(C)[C@@H](C)C=C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356333595 UPKVFBJFCYGFEP-SKXBKWTASA-N 430.673 5.352 30 1 IKEF 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]1OC(=O)C=Cc1ccccc1 2356443380 JYMRFFRJCMWZHS-UPDMDSORSA-N 448.603 6.275 30 1 IKEF CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)nc1 2356843134 NCFMMOWGDPQRJI-RBBKRZOGSA-N 427.589 5.926 30 1 IKEF COc1ccc(C2=C(NC(=O)c3cccc4ccccc34)C(=O)c3ccccc3C2=O)cc1 40951812 OENLEYDGRCMSMY-UHFFFAOYSA-N 433.463 5.069 30 1 IKEF CCCCCCC[C@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 43422818 HUZBXACPNCGJKX-SUSUTEKGSA-N 448.563 6.693 30 1 IKEF Cc1cc(/N=C/c2cc(Br)c(O)c(Br)c2)c(C(C)C)cc1O 95597419 HNDDJLZAEFIPPF-DNTJNYDQSA-N 427.136 5.805 30 1 IKEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CC[C@@H](C)CC(C)(C)C 143215216 DDMYPHLKSHAEEU-YVNCXZRQSA-N 442.648 5.480 30 1 IKEF N#CC1(c2ccccc2F)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587331191 IVTPIBAJKMEFSP-NNTRXQOJSA-N 445.465 5.804 30 1 IKEF CCCCCCCCCCCCC/C=C/[C@H]1[C@@H](C(=O)OC)[N@]1[S@](=O)c1ccc(C)cc1 1857623952 AZKUUQNZEQUQCQ-RHDUNIHNSA-N 447.685 6.501 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1Cc2ccccc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c1csc(-c2ccccc2)n1 263591906 DIDVQQHUMYJCEX-DYDMUTSTSA-N 447.644 6.396 30 3 IKEF C=C(CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 34207918 YXYIUCIRNSZNRD-JALXZWLPSA-N 439.728 7.770 30 1 IKEF O=C(/C=C/c1ccccc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40380467 PUUPCRMBNKAVOV-MDZDMXLPSA-N 445.320 5.356 30 1 IKEF CCCCCCN(CCCCCC)C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573569 XZFTWCPAUCYONF-UHFFFAOYSA-N 446.398 6.584 30 1 IKEF biogenic O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2ncncc21 82152479 DYCYTLSTAAKCKD-UHFFFAOYSA-N 445.352 5.959 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 95918770 ICFXJOAKQGDRCT-FFFRRPAOSA-N 428.701 7.204 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)c(O)c1 96176594 VEOGKCVYMQGMLQ-QFIPXVFZSA-N 449.528 5.254 30 1 IKEF Cc1ccc(CS(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Cl)cc2)cc1 101630616 OILRPRZWOVYCEB-FYJGNVAPSA-N 430.978 5.857 30 1 IKEF C[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 103093117 GNOMSTRWPWTGQT-GOSISDBHSA-N 435.531 5.723 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1OC 103538335 VEQHQAOHBNZSDP-TWBKCWDQSA-N 439.533 5.140 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc(F)cc2)/C1=C(/O)OCC(C)C 104016548 KFMDMJQNPPTFNX-MQRAUHDPSA-N 439.552 6.288 30 1 IKEF CCOC(=O)[C@H]1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc2ccccc12 169721080 RAKFWJWJWKXVEG-MWLGJWRHSA-N 446.484 5.314 30 1 IKEF N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])cc1C#N 207017887 FXXUXJLPGCBXLY-UHFFFAOYSA-N 436.767 5.484 30 1 IKEF in-vitro C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 257793685 ZQIULKXWJGSFAC-GKWOISIJSA-N 436.680 6.902 30 1 IKEF endogenous,in-man C#CCN(Cc1nc2cc(C)c(C)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190775 NUMMAFZCLGOPIX-UHFFFAOYSA-N 435.527 5.564 30 1 IKEF O=C(c1c(-c2cccs2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)C(F)(F)C(F)(F)F 587629801 IIKWNEZGLCYWFU-UHFFFAOYSA-N 447.734 6.705 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC[C@H]2CCCCO2)c(Br)c1 587900515 OGUKXGSUAMCEEV-GOSISDBHSA-N 435.745 5.459 30 1 IKEF Cc1cc(-c2csc(-c3ccc(OCC(C)C)c(C#N)c3)n2)c(C)n1-c1ccccc1F 587921868 DAPPIJYKUBVMAL-UHFFFAOYSA-N 445.563 6.930 30 1 IKEF N#CC[C@]1(c2cc(Cl)cc(OC(F)(F)F)c2)NCCc2cccc(-c3ccccc3)c21 962671838 UUBNYNSAYMIEDZ-HSZRJFAPSA-N 442.868 6.209 30 1 IKEF Cc1c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n(C[C@H]2CCCO2)c1C 963193969 SFSBPMMARRVJGW-WBJKNQCFSA-N 439.603 5.805 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(OCc2ccccn2)cc1 963198821 AWZKQNXLXYWBCF-URLMMPGGSA-N 431.539 5.873 30 1 IKEF C=C1CC[C@@H]2[C@H](C(C)C)C3=C(O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C)C(C)(C)C(OC)=C(C)C3=O 2356332581 GEJLKRYAPUEELN-DMDMENSBSA-N 440.668 7.240 30 1 IKEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O 2356350029 SRVSLLQIKQGUMY-IZZNHLLZSA-N 426.553 5.252 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356581638 DSXMIKAVZFWLFV-HCOORNALSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@H]1C[C@H](C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@]34C)[C@H]12 2356673812 VOIDFOLJNLTBBN-GKPCWDQYSA-N 440.712 8.141 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C(=CCO)[C@H]([C@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]21C)C(C)C 2356792584 JWRJEOLXHGWEOF-GEUDZRQZSA-N 432.689 5.888 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H](CCc3cc(O)ccc3C)[C@@H](O)CC[C@]12C)C(C)C 2356794091 HSSHTHCPYXNUNK-WSXRXYEISA-N 428.657 6.036 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCC[n+]2ccsc2)C1 43365840 VZAGCGOQXREEFW-IZZNHLLZSA-N 438.742 7.329 30 1 IKEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc2oc3ccccc3c2c1)C(C)C 72101276 DWGFFCKUFSGDEL-PNHLSOANSA-N 433.508 5.574 30 1 IKEF Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1 95581228 COHJDHITLPHCOY-UHFFFAOYSA-N 447.541 5.583 30 1 IKEF CCC1=C(O)c2c(oc(-c3ccc(OC)c4ccc(OC)cc34)cc2=O)C(CC)(CC)C1=O 102808312 BIOJUQDDYSZPGR-UHFFFAOYSA-N 448.515 5.797 30 1 IKEF COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(O)c1Br 103201838 WAJMOPIKYDYGAR-GQCTYLIASA-N 432.097 5.375 30 1 IKEF N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2cc(Cl)ccc2nc1Cl 103275758 NZLCIIGNVHOBOB-UHFFFAOYSA-N 448.338 6.080 30 1 IKEF Cc1onc(-c2nc3c(Br)cc(C#N)cc3[nH]2)c1COc1ccccc1Cl 587062936 CUSDKCDQAXVWFI-UHFFFAOYSA-N 443.688 5.393 30 1 IKEF CCCCCCCS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587485950 KZGBJMOHJQVNBJ-DEOSSOPVSA-N 444.593 5.795 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2[C@@H]1N=O 587907106 DWQXHBBNUZMLOP-FEYWKWKCSA-N 441.874 5.345 30 1 IKEF N#Cc1ccccc1CSc1nc2cc3ccccc3cc2c(=O)n1Cc1ccccc1 1857604470 JSKJXTWHUOCCHI-UHFFFAOYSA-N 433.536 5.762 30 1 IKEF CCCCc1oc2ccc(/N=C/c3ccc(C#N)cc3)cc2c1C(=O)c1ccc(OC)cc1 1857761380 JZNQJJJEEFGREZ-UXHLAJHPSA-N 436.511 6.637 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@H](O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]12C 2356597746 TVYHTITYAHKAKA-XDANYCCASA-N 446.716 6.111 30 1 IKEF C[C@H](C=C[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356689564 NHJZKKCNKMFNLM-ZFCDKHKPSA-N 438.696 7.530 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)CN=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C 2356691730 VLXOECKRUJFBHO-IKCJFIORSA-N 427.673 6.104 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356728980 ZDHPWKIVIBJYNM-DLTCBODMSA-N 440.712 7.514 30 1 IKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)CC[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C 2356834884 KFMJLBZJEBPXME-GVRFSSRKSA-N 431.664 6.687 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(/C)CC[C@H]1OC1(C)C 13650882 QVSSLEUYYYXQOL-FCWWSOEPSA-N 429.733 8.412 30 1 IKEF Nc1ccccc1C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 34799973 IARDESHMMYHYBU-UHFFFAOYSA-N 444.897 5.574 30 1 IKEF CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O 42891260 ANPULBVRORHAGO-VABKMULXSA-N 439.637 5.467 30 1 IKEF CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)N(CC)CC 49777224 IEUKCJOXQJAGMP-HHHXNRCGSA-N 446.720 8.221 30 1 IKEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1NCc1ccco1 71331052 QYGPKUFBUPEPPR-QOAWAWRESA-N 441.527 5.744 30 1 IKEF CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3 84632094 FOVBWACUQAEGSL-UHFFFAOYSA-N 448.583 5.999 30 1 IKEF CC1(C)O[C@@]23CC[C@@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1 85543126 OXAKJVWJYGRUDJ-ZLFLTBTBSA-N 433.636 5.372 30 1 IKEF biogenic,in-vitro CC(C)C1=C2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)CC1=O 85878254 FLGCQFQUEPUAMZ-AGKYJXTMSA-N 440.712 7.348 30 1 IKEF endogenous,in-man C=C(C)[C@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 95099097 LEKUPXHLKIIVCR-QIICUCRQSA-N 430.629 6.388 30 1 IKEF biogenic,in-vitro CC1=C2C[C@]34[C@H]5CC[C@@H]6CCC[C@@]63C[C@@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1CCC[C@@]12CN52 103524315 KXKRLSOZSNKZQM-QZHJXMFQSA-N 429.692 7.120 30 1 IKEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cc(Br)c(OC)c(Br)c1C 587900030 KPPQEYQOPGHARF-UHFFFAOYSA-N 444.550 5.590 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCCC(=O)O)C1CCCCC1 963196816 RMYJTGOEOHPLRA-LMSSTIIKSA-N 444.619 6.620 30 1 IKEF CCCCCCCCCCCCC[C@]1(c2ccccc2)c2ccccc2C[C@@H](C)N1CCC 963244663 XIHWLPVKILPNOT-NSJVFKKDSA-N 447.751 9.288 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](CCO)CC[C@]4(C)[C@H]3CC[C@@]21C 2356330240 PXPABZUEASBGNN-ZHQLMMCASA-N 428.701 7.205 30 1 IKEF CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 2356690486 YSSYRCSUIQKJPD-WMFXCFMCSA-N 444.700 7.651 30 1 IKEF CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 13605201 SFOVLQYHQCMFTD-FWZKMQENSA-N 432.758 9.213 30 1 IKEF in-vitro C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)OCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29249704 SXHIRHLCQJAJIA-OMTIYCQNSA-N 432.645 5.084 30 1 IKEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC/C2=N\OCCC#N 38802139 WIZOEYDUOXKTRB-INEZXINSSA-N 440.628 6.147 30 1 IKEF C#CC1=CC[C@H](N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 40413629 GOPCNWYYZCPBLJ-NDEPHWFRSA-N 438.619 6.216 30 1 IKEF in-vitro C[C@H]1[C@H](C)CC[C@]2(C)CC=C3[C@@](C)([C@H]4O[C@H]4[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12 44388324 GOHBPXGGNXNYEV-PHDYCRKVSA-N 440.712 7.012 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)cc1C 72183675 RMGZFSJHGIRNQM-UVGMQLADSA-N 425.598 5.861 30 1 IKEF CCCCCCCC/C=C\CCCC/C=C\CCCCC/C=C\CCCCCCCC 100296518 AEEPVVXYYGSXMM-XRPSBXSJSA-N 430.805 11.667 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC 136381388 HISZBVWOYRUGHP-IBTUXLEYSA-N 446.716 6.111 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CN(C)C2CCCCC2)[C@@]13C(=O)O 195027459 CJJMPPIJFMLDFT-BPWBRMPKSA-N 427.629 5.176 30 1 IKEF CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2 207288858 IHEQUDHSBLIGIK-UHFFFAOYSA-N 438.637 5.718 30 1 IKEF C[C@H]1C(=O)C=C[C@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@]12C 238788262 RTLMKGXMQXAELM-HODKQKRCSA-N 440.712 7.205 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(=O)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255280266 XEMZJOMDKONECD-RESWYYLGSA-N 438.696 7.412 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 257459967 JYDNKGUBLIKNAM-OUQCXBJOSA-N 440.712 7.205 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(C)C 299850504 TXNNVGFGCZGHTJ-PVSPJUNISA-N 432.689 5.576 30 1 IKEF Fc1c(Br)ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587109725 JLEKLHSAFVIRBB-UHFFFAOYSA-N 441.144 6.093 30 1 IKEF CS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(-c3ccc(C#N)cc3)c2c1 587648799 AYNCVDZTDHUCQN-UHFFFAOYSA-N 440.446 5.796 30 1 IKEF COc1cccc(CC[C@@]2(c3ccc(C#N)cc3)NCCc3cccc(-c4ccccc4)c32)c1 962674648 YKFQJYZCIIVSSI-HKBQPEDESA-N 444.578 6.256 30 1 IKEF COc1ccc([C@]2(c3ccnc(C)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963188793 ATWRALHDNQQLDF-KYJUHHDHSA-N 445.566 5.814 30 1 IKEF Cc1ccc(C)c([C@]2(C3CCCCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963194837 UOEPCYBSIBCUIN-CONSDPRKSA-N 434.627 7.250 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@](C)(Cc1ccc(OC)cc1)C(=O)O 2356325497 PDVOGCLXKASLHC-MHZLTWQESA-N 447.660 6.679 30 1 IKEF CC(=O)Nc1cc(N=Cc2ccccc2)c(C=Cc2ccccc2)cc1C=Cc1ccccc1 2356346875 AXBNDPQLANABDI-UHFFFAOYSA-N 442.562 7.736 30 1 IKEF CCCCCCC=CCCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCCC1 2356361152 VOOAELBYHVIKJK-AREMUKBSSA-N 426.685 8.847 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@]5(C)CC[C@@]43C)[C@H]2[C@@H]1C 2356456552 IVFSJTPYUPKGPZ-NXJJRCDESA-N 440.756 8.415 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356732131 ZDLANHOEMYUVGP-AOSHTTTMSA-N 430.717 6.852 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)O[C@@]1(C)CCC1=C2C(=O)C=C2C[C@H](O)CC[C@]21C 2356762682 MMDBFASABGRZQE-BYSOLHERSA-N 442.640 5.495 30 1 IKEF COc1cccc(/N=C(\O)N2CCc3nc(Nc4cc(Cl)cc(Cl)c4)ncc3C2)c1 82079764 PXAYPSDSEVFJKO-UHFFFAOYSA-N 444.322 5.139 30 3 IKEF O=C(CCCCCCCCCCS)Nc1cn(-c2ccccc2)nc1-c1ccccc1 49783938 DAPWSEDEJZAZHD-UHFFFAOYSA-N 435.637 6.919 30 1 IKEF Fc1cccc([C@H]2N[C@@H](c3cccc(F)c3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)c1 102042515 RARMFLMCRQIWII-POTDNYQPSA-N 432.514 6.340 30 1 IKEF C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccc(F)c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c1ccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1C#N 587188660 SRNZWAVVZLNLHS-UHFFFAOYSA-N 438.384 5.820 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(C(F)(F)F)c2)N1 587714546 VXHUHEPEUYUSKZ-ADLMAVQZSA-N 427.239 5.298 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1 587908368 ZZGJUCSCKHPTMB-UHFFFAOYSA-N 441.955 5.527 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)cc(F)c2[nH]1 587962547 FPZMDTGVQXVDHO-COZPLVFMSA-N 445.022 7.292 30 1 IKEF O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)c2c(F)cccc2C[C@@H]2CCCN21)C(F)(F)F 963103445 LBUJIRIUKCOQPG-OXJNMPFZSA-N 445.378 5.630 30 1 IKEF CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccc(F)cc2)C=C1 1857537927 RWOGWMZUTVUETH-XDHOZWIPSA-O 439.595 6.182 30 1 IKEF O=C(/C=C/c1ccc(F)cc1)c1ccc(OCCCN2CCc3ccccc3C2)cc1O 1857557605 GSHSAUCZIDVPRZ-MDWZMJQESA-N 431.507 5.255 30 1 IKEF CC(C)(C)OC(=O)N[C@H]1CC[C@H](N[C@H]2/C(=C\c3ccccc3)C(=O)c3ccccc32)CC1 1857566102 GYYNMAWSUOLDEG-MVAUEKMBSA-N 432.564 5.433 30 1 IKEF C=C(CC[C@H](C)[C@@H]1C[C@H](O)C2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]21C)C(C)C 2356400784 KAOPRSSOMNNLLF-ZQLYSWQDSA-N 442.684 5.951 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356450607 BJALYGAREJSWPE-FRIBNBALSA-N 426.641 6.684 30 1 IKEF CC(=CCc1cc(O)cc(C)c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c2ccccc2)O1 2356755143 KHVBEAMYEJGGHW-GVVWVFJASA-N 426.597 5.551 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CC)[C@@H]1O 27095162 UAWFORFCJKVYBB-JZONVFPVSA-N 444.700 6.341 30 1 IKEF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=S)SCc1ccccc1)CO2 27429766 NNPFGOBOSQWBEN-XPUPLBFISA-N 448.650 5.298 30 1 IKEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@@](=O)c1ccccc1 27899956 QWMGYYFZIHRGPX-GKVVXPBCSA-N 443.008 5.216 30 1 IKEF COc1cccc(SC2=C(Sc3cccc(OC)c3)C(=O)c3ccccc3C2=O)c1 40915147 ADQDMFBIHUXFLT-UHFFFAOYSA-N 434.538 5.879 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2c3ccccc3nc3ccccc23)c1 45319778 QVVOAWXBAVAAMH-SAPNQHFASA-N 434.926 7.681 30 1 IKEF N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccco3)ccc12 66259443 GRAWSTNUDRSLLQ-UHFFFAOYSA-N 433.265 5.458 30 1 IKEF C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 72101614 NRIPBLDMZSXCSA-VXGBXAGGSA-N 425.426 5.371 30 1 IKEF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](C=O)[C@H]4N1CCCC1 84671814 GBCXLEBCMCTFAR-GLDHDPNSSA-N 429.645 5.242 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 85843681 VQBWBHODKRMFOZ-JCXBFEIDSA-N 426.685 7.268 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 104088360 ZOXJQLSJGCQLAT-OOTABYPPSA-N 441.524 5.279 30 1 IKEF N#Cc1cccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)c1 147010685 LBGQXJAFOKRAKR-UHFFFAOYSA-N 441.538 5.940 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O 253642403 WSOQRILWMPFFKN-SKPFHBQLSA-N 437.451 7.900 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@]12C 255240312 MXYLDIMUQWJSEO-MFBAXWGRSA-N 442.728 7.594 30 1 IKEF CCCCCC(=O)Nc1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299865819 UPZKOHCXEINLNV-AEACUUAWSA-N 426.604 6.867 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(Br)c2)N1 587679160 MMGOOGJPXARCNB-BBATYDOGSA-N 438.138 5.042 30 1 IKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1OC 1857571825 POEDWVXWXOBVBJ-HYXKZPRZSA-N 448.375 6.635 30 1 IKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C=C1[C@@H](O)NC(=C)[C@@H]1O 2356338365 VDBAKQBDZKZNAM-XTEPFMGCSA-N 446.635 5.829 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12 2356511193 AQOALUOHVMNDSI-ZLCDGEOSSA-N 428.701 6.607 30 1 IKEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@H](O)C1)N(Cc1c[nH]c4ccccc14)C3=O)C2(C)C 2356803650 XHNJTBZUINFOQW-VRUMLPLGSA-N 444.619 6.049 30 1 IKEF N#CN/C(=N\[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl 25981516 ACAOPZLYWSCNHC-GOSISDBHSA-N 433.730 5.123 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@@H]1O 27097795 PSWKLSOBPNHZSY-UPQUKRHUSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 36350034 WEYXGSKVXIPDEY-QFIPXVFZSA-N 431.661 7.725 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 40165486 WWTBBRMTEFBUND-LNZSJIOHSA-N 428.701 7.348 30 1 IKEF endogenous,in-man O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1Cl 43366125 VNXCMPYIEKTNIK-UHFFFAOYSA-N 437.649 5.439 30 1 IKEF CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCC(=O)O)c1C 43860754 UTFQFPKSTDAPBU-UHFFFAOYSA-N 449.632 6.481 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC=O 59207377 LEYKHODFWBTPSN-OCEACIFDSA-N 434.793 10.904 30 1 IKEF in-vitro Cn1cc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cn1 72109313 RTMMFLXVQPUVNI-UHFFFAOYSA-N 440.290 5.360 30 1 IKEF O=S(=O)(/N=C(\O)c1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 72178228 OYFWJVKEOKVJKG-UHFFFAOYSA-N 429.497 5.839 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1 84705177 BEOMIFGRWSYREU-UHFFFAOYSA-N 435.549 5.501 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCO 86051747 KRYFHCLJLPIRLE-PMERELPUSA-N 438.825 10.777 30 1 IKEF biogenic N#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1 95897471 CEQJVFWGURJRCC-UBFVSLLYSA-N 441.531 5.473 30 1 IKEF CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCC/C=C/[C@@H]1C 96914259 KBXKNKZCJANIIA-KMHPUMCQSA-N 432.645 6.148 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCCCC[C@@H](C)CCCCCCCCCC 100303568 MUFPAIKBWCGWEC-CONSDPRKSA-N 436.853 12.051 30 1 IKEF CCCCCCCCCCCCCCCCN1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 367722009 RIEYMXYSURCKFW-ANYBSYGZSA-N 444.707 9.537 30 1 IKEF COC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625576 FDGSIRXDDIHCMC-UHFFFAOYSA-N 429.185 5.646 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587765711 DTMJUKURINNCED-ZSEKCTLFSA-N 438.300 5.271 30 1 IKEF CCCCCCCC[C@H](CC(=O)CCCCCCC(=O)O)n1cnc2c(N)ncnc21 1857646883 YYHDZFAGNXZMTG-GOSISDBHSA-N 431.581 5.085 30 1 IKEF C=C1CC[C@@H]2[C@H](C(C)C)C3=C(O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C)C(C)(C)C(OC)=C(C)C3=O 1857763080 GEJLKRYAPUEELN-HPHHJKMDSA-N 440.668 7.240 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C)cc4C)cn3c2)cc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c1cc(C)c(O)c(CC=C(C)C[C@H](O)C=C(C)CCC=C(C)C(=O)CC=C(C)C)c1 2356581072 JCKYVJZLCQFWAZ-RUZDIDTESA-N 440.624 6.547 30 1 IKEF C=C(CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C)C(C)C 2356674699 RBDGMBLJLFFILO-QSBNTTETSA-N 440.756 8.581 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356776355 FXAJIOUZOUNRSC-FMHPOYRHSA-N 440.756 8.581 30 1 IKEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)(C[C@@H]3[C@H]4OC(=O)C[C@H]3[C@@H](OC(=O)CC(C)C)O4)[C@H]12 2356791700 IWNWROHMHZHLGJ-IFDYVVNBSA-N 432.601 5.626 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C 26574535 OZBVWSJPTAXJQA-FFUVQHCRSA-N 426.729 9.816 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COC/C=C/C(C)(C)C)C[C@@H](O)C[C@@H]1O 28869459 VPMCCZXLCKLYDM-VNPYOWMXSA-N 442.684 6.382 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 40723675 PSWKLSOBPNHZSY-KQFUJGKXSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2cc(C(F)(F)F)ccc21 43241831 TWDRBHKXPVFOLZ-UHFFFAOYSA-N 449.517 6.129 30 1 IKEF N#Cc1cc(Br)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O 66101451 PJRMHWGLCKKWNS-DAFODLJHSA-N 431.500 5.883 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1 72317006 KGURPWIBPCCLDK-UHFFFAOYSA-N 429.520 5.439 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(-c4ccccc4)on2)[C@]13C(=O)O 102228374 BNXGXIUQUPEBMW-ZGYQDFMLSA-N 445.559 5.518 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 104070389 ZEWLQODRUJSTRQ-ONZPZFSWSA-N 434.330 5.075 30 1 IKEF COc1cc2c3c(c1)O[C@@](Cc1ccc(C#N)cc1)(c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587418267 BWQGIBLABWAXNJ-OFVILXPXSA-N 449.428 5.471 30 1 IKEF CCCc1c(O)ccc2c1O[C@@H](/C(Cl)=N/Nc1ccc(Br)cc1)CC2=O 587456755 AXSSKLHXOKZVCP-QIDKZVQTSA-N 437.721 5.105 30 1 IKEF N#CC[C@]1(c2ccccc2OC(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558601 XMLQRZQOFGSSSW-DENIHFKCSA-N 441.361 5.062 30 1 IKEF CCCCCCCc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601128 DYUNUHREPRQCHC-LBNVMWSVSA-N 430.544 6.782 30 1 IKEF C=CCC[C@]1(/C=C\[C@@H]2C(C)=CCCC2(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813216 NIBUUPDTFDMBGD-FSHHEDLHSA-N 446.448 7.223 30 1 IKEF CCCCCCCCOc1cc2nc(Cc3cccc(OC)c3)[nH]c2cc1Br 587932347 SUYRHJOSVUJYHD-UHFFFAOYSA-N 445.401 6.664 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(Cl)ccnc2[nH]1 587957114 GVIFTIFWTYCRJB-MDZDMXLPSA-N 446.123 9.362 30 1 IKEF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2c(Cl)cc(C(F)(F)F)cc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c1ccccc1 2356694325 ZSQHZTSVIIYJNV-AREMUKBSSA-N 431.661 7.040 30 1 IKEF CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13737953 CXOGVWIYGNWLIB-FIIPNDBVSA-N 436.434 5.239 30 1 IKEF N#CN/C(=N\[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 25979186 LVVNRRUXDJPRFW-SFHVURJKSA-N 433.730 5.123 30 1 IKEF CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCCC2 72105506 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426.682 6.991 30 1 IKEF CCNC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC)CC[C@]4(C)[C@@H]3CC[C@]12C 5887401 SNAZURKPPNBWIB-LKJMBJTMSA-N 445.604 5.166 30 1 IKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 19644101 KHNWDQYQBYHCMD-JLDFQSPKSA-N 445.943 5.135 30 1 IKEF COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5ccc(C#N)cc45)C3)nc2c1 28951175 SUMZVPSCJAYXSU-SFTDATJTSA-N 439.563 5.038 30 1 IKEF C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 37229432 XWMMEBCFHUKHEX-RFTJXOAKSA-N 426.729 8.025 30 1 IKEF in-man O=C(/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 73279908 WWBUPVSIKDZTBT-KGENOOAVSA-N 431.340 5.832 30 1 IKEF Cc1ccc([C@H]2[C@@H]3CCC[C@@H](C3=NOCc3ccccc3)[C@H](c3ccc(C)cc3)N2C)cc1 84523591 ZJOUKDVTIDMLID-OEKFVFTMSA-N 438.615 7.020 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(O)=C(OC)C1=O 100902870 ZXFKDILGDQSADW-FPOVZHCZSA-N 430.651 5.903 30 1 IKEF C[C@H]1[C@H]2Cc3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 100935576 NNCHBNDFXOMUBO-GQGCWNRNSA-N 434.627 6.790 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2ccccc2Cl)/C1=C(\O)OC(C)C 103994321 WBTRZAGUOMIADI-KKKOCZFWSA-N 435.951 6.494 30 1 IKEF N#Cc1ccc(OCc2ccc3nsnc3c2)cc1O[C@@H](CCC(=O)O)c1ccccc1 207471528 BRNLOCVNSLNZBE-QFIPXVFZSA-N 445.500 5.127 30 1 IKEF C#CCCC[C@H]1C[C@@H](C)CC[C@@H](C)C[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O1 238733634 POCWPUILAAGBLK-OOXANGRUSA-N 425.613 5.254 30 1 IKEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3[C@H](C(C)C)CC[C@@]3(C)CC[C@]12C 257520163 QEDMSLJZGCZBIF-SHYGZIMPSA-N 426.729 8.025 30 1 IKEF endogenous,in-man Cc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cc2)[nH]c2cccc(C#N)c12 299836109 GJGMZSARMMWIND-UHFFFAOYSA-N 430.511 6.168 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3cc4c(s3)CCC4)nc2cc1Br 587033599 KDMNWALUSZALIM-UHFFFAOYSA-N 447.442 7.282 30 1 IKEF N#Cc1ccccc1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336303 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CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208352 STKVEANPINYNLS-AOYPEHQESA-N 448.925 5.409 30 1 IKEF CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356459457 LVYIOIIDBKGTEP-KOKWGBNISA-N 426.685 7.124 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(CO)CC[C@@]3(C)CC[C@]12C 2356479196 GYUVZGGERRSPQY-YZGPKJBYSA-N 436.636 6.605 30 1 IKEF C=C(CCC=C(C)CCC=C(C)C)[C@H](O)CCC=C(C)CCC=C(C)CCC=C(C)C 2356595587 MUINNOMLJWUSBP-SSEXGKCCSA-N 426.729 9.576 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OCCC=Cc1ccc(OC)c(OC)c1 2356734092 QDSIDCUOMBBSAD-UHFFFAOYSA-N 446.672 8.132 30 1 IKEF CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2 36379244 CSOWJAJILKNKPQ-AHKZPQOWSA-N 426.516 5.018 30 1 IKEF C=C1/C(=C\C=C2/C[C@@H](OC)C[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791784 VCPAUMJVWKQSBU-UDQTUGLJSA-N 446.672 5.330 30 1 IKEF CCCCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(O)c1CN(C)C 73352697 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30 1 IKEF CCCCCCCCC=CCCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12 2356709116 PLBRTTUILORDMU-UHFFFAOYSA-N 433.680 9.525 30 1 IKEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccccc3)C2=O)cc1 5582249 NMSNVNLTVZSUAG-QLYXXIJNSA-N 445.526 5.155 30 1 IKEF Cn1cncc1[C@H](OCc1ncc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13489605 QMHTYBBGJXNNQH-RUZDIDTESA-N 439.906 5.185 30 1 IKEF CC(C)CCCC#CC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27622227 TVUDVNZBUWIGDT-DJEXALNNSA-N 438.608 5.310 30 1 IKEF Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CO)ccc23)cc1Cl 40411965 NWGABBLZOUJPIL-NSCUHMNNSA-N 447.951 5.394 30 1 IKEF OC(/C=C/c1ccc(-c2nc3ccccc3[nH]2)cc1)=N\C1CCN(Cc2ccccc2)CC1 45210314 WJXSKSNFAKNRSQ-NTCAYCPXSA-N 436.559 5.864 30 1 IKEF C=C(c1ccc(C(C)(C)C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1 71316857 DIUZRZDDSPMLPG-PPTMTGTBSA-N 426.688 9.612 30 1 IKEF CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@]2(C)C3(C)C)c(C(C)C)c1 102958789 YKFIGPHOAFYJHB-BCWOHGNVSA-N 432.674 6.537 30 1 IKEF 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N#Cc1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 211269117 LAEGLQDMXAXATQ-UHFFFAOYSA-N 437.849 5.742 30 1 IKEF C=C(c1cc(OC(C)=O)c(C)c(OC)c1OC(C)=O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C 238732011 RSDWPZIMRVUUGS-SDQNTSPESA-N 444.524 5.102 30 1 IKEF CC(C)CCCC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 253684887 GYHIFUWFMXPMSO-HPFVLYCFSA-N 430.629 5.488 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C 255235307 MMNYKQIDRZNIKT-UEENDZEWSA-N 426.729 8.335 30 1 IKEF C#Cc1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 586879203 FPCHQTFUAVSSEG-UHFFFAOYSA-N 441.434 5.031 30 1 IKEF CCCCCCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366757 ZMFUXEKIPZZJQM-UHFFFAOYSA-N 443.631 9.120 30 1 IKEF N#CC[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545896 IKSXVQSGJILXAJ-DENIHFKCSA-N 425.362 5.182 30 1 IKEF Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625933 NDGUXBZHALJLMN-UHFFFAOYSA-N 429.257 7.339 30 1 IKEF CCCCC1CCC([C@@]2(CC#N)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)CC1 962713248 UBJMWKRNDZIALP-JJVIWCQGSA-N 440.481 5.549 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1ccc(N=Cc2ccccc2Cl)cc1 963268970 CLSLIQDJRYJFSW-DEOSSOPVSA-N 425.359 6.162 30 1 IKEF O=C(O)[C@H]1CCCN(CCCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1 1857629353 NDXMKBPTGVXGBT-QHCPKHFHSA-N 425.532 6.184 30 1 IKEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@](C)(C=O)[C@H](OC(C)=O)CC[C@]1(C)[C@H]3CC2 2356460534 ZJCUHMXXNASLSK-JZZXCYGZSA-N 442.596 5.184 30 1 IKEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CCC[C@](C)(O)CCc1cc(O)cc(C)c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c1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)c1 9433575 WKZANDWYWAODKM-DNQXCXABSA-N 441.556 5.482 30 1 IKEF Cn1cncc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489058 KQXDJQMJSLGBDM-UHFFFAOYSA-N 442.522 5.959 30 1 IKEF N#C[C@@]1(CCCN2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc21 27526043 FNFIXSYORXCNOM-LJAQVGFWSA-N 438.640 6.762 30 1 IKEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c(OCC=C)c1 40953315 XDZRZBNTRSROHG-ZHACJKMWSA-N 429.310 5.483 30 1 IKEF Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)Nc5cccc(C#N)c5)c4)cc3)[nH]c12 45302845 SFKIGXDXIAASEZ-UHFFFAOYSA-N 443.510 6.721 30 1 IKEF N#Cc1ccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1 45337775 WCTIFYXNSJWYEP-UHFFFAOYSA-N 428.488 5.706 30 1 IKEF CC1=CC(=O)C(C)=C(CC[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C1=O 85999397 ITLZIXCIULJMPV-PFPZSTESSA-N 432.689 7.371 30 1 IKEF endogenous,in-man O=C1CN2/C(=N/c3ccc4ccc5cccc6ccc3c4c56)OC[C@H]2CN1c1ccccc1 96915415 KXHQTXARKMAMHZ-IOLSIOFCSA-N 431.495 5.319 30 1 IKEF C[N+]1(CCCc2ccccc2)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102966316 ZDAXQOZFBLVBPT-OHRYDENJSA-N 449.662 6.907 30 1 IKEF CCCCCCCc1ccc(CN(C(=O)c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1 103300709 LQDGTYLTHOBMHL-UHFFFAOYSA-N 445.559 6.450 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 104097172 XPGZPQDIFWWWMB-LCYJVBFMSA-N 441.980 6.557 30 1 IKEF CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3 136676701 WFEVLBCTRWFQCC-NYXVCXHXSA-N 448.688 7.535 30 1 IKEF CC(=O)O[C@H]1C[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C 238750101 GUCCFXKAFOIGKY-FVXQNEOVSA-N 442.640 5.927 30 1 IKEF CC(C)CCOc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br 586901020 HPGQGEGCDRSGJC-UHFFFAOYSA-N 449.348 6.410 30 1 IKEF N#CC[C@]1(c2ccc(N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342960 IEMLHWQJZASNLY-XNMGPUDCSA-N 442.490 5.300 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587855224 HPUJZYNJWDWIAK-YPMLDQLKSA-N 430.408 5.008 30 1 IKEF Cc1cc(Br)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877760 UNXCHVDWZJLKKN-UHFFFAOYSA-N 445.571 5.428 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc(-c3cccs3)nc2c1 587897508 HDOPBVXLAMOHMF-UHFFFAOYSA-N 441.339 5.574 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)c(F)cc2[nH]1 587963471 XMRKVPCWGQJQLW-NDIHOMSCSA-N 445.022 7.292 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cccc(Cl)c1)N2C 653725611 YYHXAAIBLPXSIH-HSZRJFAPSA-N 429.992 5.979 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccccc1OC)N2C 653742667 MSXUHEGCKUOYPX-DEOSSOPVSA-N 425.573 5.334 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1 1857602381 IUDINFKYTCCSIO-AWNIVKPZSA-N 446.037 6.119 30 1 IKEF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@@H]4C(C)(C)C(=O)C=C[C@]42C)O3)cc1 2356323392 BOMYZLARCFYSCM-IMIIGWPFSA-N 434.532 5.207 30 1 IKEF C=C(CC[C@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356422726 UIAGZIIGWMBFBA-FIXAURLRSA-N 442.728 6.997 30 1 IKEF CC1=C[C@@H]2C=CC[C@H](C)CCCCC=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356505558 ILSZZTCTDIUCOJ-RYSOMPLISA-N 431.620 5.824 30 1 IKEF C=C(C)C[C@@H](O)C=C(C)CCC[C@H](C)CCCC=C(C)CCC=C(C)CCC=C(C)C 2356570225 BDDPATXVSPBOGZ-POURPWNDSA-N 428.745 9.656 30 1 IKEF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@]2(C)C=CC(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)C1 2356801551 RPJCKWYUHRKRDB-HTPXOEKQSA-N 433.548 5.869 30 1 IKEF Cn1cncc1[C@@](O)(C#Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13488740 GTURWVWPNOUBNH-SSEXGKCCSA-N 439.518 5.400 30 1 IKEF CCN(CC)CC#CCCC1([C@](O)(c2ccccc2)C2CCCCC2)SCCCS1 13821725 LEWDXVJKQSJMGX-SANMLTNESA-N 445.738 6.146 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@]4(C)C[C@@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 35286039 QFEREDUWILIRPI-FOPXFMLJSA-N 444.656 5.084 30 1 IKEF in-vitro CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 39181695 UKMCCFHULJHJNS-RVFLFKIDSA-N 426.685 6.980 30 1 IKEF CCCCCCCCCCCCCCO[C@H](CO)COc1ccc(-c2noc(O)n2)cc1 43552523 PTHGHMSPAXULKP-HSZRJFAPSA-N 448.604 5.900 30 1 IKEF CCOc1ccc(Nc2c(C)c(NCCCNC3CCCCC3)c(C#N)c3ccnn23)cc1 45244993 VYMSNEOWGOFYJM-UHFFFAOYSA-N 446.599 5.381 30 1 IKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)C1 82158610 SQTTWXBIHLRBAF-VQTJNVASSA-N 439.563 5.278 30 1 IKEF CCCCCC/C=C\C[C@H](CC)CCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O 85505931 CDMQGMOFKFRADS-YFMJDXAWSA-N 430.673 7.430 30 1 IKEF biogenic,in-vitro CCCCCCCCCC[n+]1ccc2c3ccccc3n(CCCc3ccccc3)c2c1 96922773 OWKNQAMSTCYUED-UHFFFAOYSA-N 427.656 7.856 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)([C@H](OC(=O)/C=C/c5ccccc5)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 238754322 YDGWSYLXMCFHCR-NWOAIMHBSA-N 448.603 6.275 30 1 IKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587109440 PRYGAPVDQLPION-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)(c1ccc(CC#N)s1)CC2=O 587492136 AXJBKNAUEDLTMR-RUZDIDTESA-N 433.529 5.390 30 1 IKEF N#Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587535243 JOQOTPXMMJMNAI-HHHXNRCGSA-N 440.568 5.478 30 1 IKEF CCCCCCCC1(CCCCCCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598589 BRECWZKFBNAEKN-RUZDIDTESA-N 438.608 7.814 30 1 IKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2cccc(F)c2)cc1 587625804 NMQJNOAFLRPHHL-UHFFFAOYSA-N 441.321 7.818 30 1 IKEF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)cn1 587626609 XYNONFLGUNJNSN-UHFFFAOYSA-N 443.269 5.834 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587639799 CUZDRYMOMSDUJV-GFCCVEGCSA-N 445.378 7.364 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccccc3F)CC2)N1 587730722 XUGFHRMXGZIRFH-XWIYTBAMSA-N 431.324 5.492 30 1 IKEF CCCCCCCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790336 FZOMVYVXUAIRPZ-BXKMTCNYSA-N 448.420 6.951 30 1 IKEF CCCCCCCC[C@@]1(c2ccc(Br)cc2)NCCc2nc3ccccn3c21 962979693 ABTLRZSFORBXSP-DEOSSOPVSA-N 440.429 6.237 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(Cl)cc4)[C@@H]2CC[C@]1(O)C3 1772615696 SETCKPQEOXJZJO-MANNIYNOSA-N 428.016 5.906 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C2=O)[C@]1(C)CC=O)C(C)C 2356332089 AUSQYKJYXFAPGL-KDJVUBGVSA-N 440.624 5.210 30 1 IKEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 2356396731 VDMNJFGUWSRDRQ-SDSWWHMHSA-N 438.696 7.124 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]12C 2356417295 XBRFAHRUYQHJIX-AUADJZGQSA-N 442.728 6.996 30 1 IKEF C=C(C)CC[C@@H](O)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356552387 NYMKWDLAKRAMQT-HMKWURNZSA-N 442.728 7.140 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356586718 LGWPVSYEGQFZII-NWPKJLIKSA-N 440.712 8.126 30 1 IKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CC[C@@]1(C)OC(C)(C)C=CC1=O 2356786458 ASJBJQPHKJXXTN-HHHXNRCGSA-N 440.580 5.577 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(COCCCC(C)(C)O)[C@H]2CC[C@@H]3C(C)C)C[C@@H](O)C[C@@H]1O 3960105 HGAXPRRONVFXKS-NBCLANQFSA-N 446.672 5.331 30 1 IKEF CC(C)=CCC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CCC[C@@H](C)CC[C@@H]1O[C@@H]1C 26179508 UIRPHUCIJMXXGA-AFBWBISISA-N 430.717 8.717 30 1 IKEF CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C 36187752 OIRVABZCOMKCDZ-FQEVSTJZSA-N 436.040 5.113 30 1 IKEF CCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45373425 FRPRDXYTPMUZFL-SFHVURJKSA-N 435.877 5.248 30 1 IKEF CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@@H](C(C)(C)O)C2)C(C(=O)CC(C)C)=C1O 53174590 HWYZDQMASKCQDN-HXUWFJFHSA-N 430.585 5.509 30 1 IKEF biogenic,in-vitro Cc1scnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1 95585355 MQONOAOSZVHPGH-UHFFFAOYSA-N 447.541 5.583 30 1 IKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 104007723 LFYUTQQSBAKLDP-XXBRTLJISA-N 434.001 6.081 30 1 IKEF N#CC[C@]1(c2ccc(N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342954 IEMLHWQJZASNLY-AHKZPQOWSA-N 442.490 5.300 30 1 IKEF CCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587487667 GIFJJKNKXPHKAR-GDLZYMKVSA-N 436.636 8.126 30 1 IKEF COc1cccc([C@@]2(CCCCCCC#N)NCCc3cc4cccc(OC)c4nc32)c1 963060690 WBMDTHXETOELGV-HHHXNRCGSA-N 429.564 5.505 30 1 IKEF N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1NCc1cc(Cl)cc(Cl)c1 14945494 MZBGYQSMOFPJII-OWOJBTEDSA-N 431.326 6.591 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@H](C[N+]1(CO)CCCCC1)OCC 38143151 LBMFOJPDPRPLRZ-MHZLTWQESA-N 442.749 6.840 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 38232353 IMUOIZMPQYDUCI-GKMVRIOISA-N 444.700 6.175 30 1 IKEF N#Cc1c(-c2ccccc2)c(NCc2ccc(Cl)c(Cl)c2)n2c(Cl)cccc12 40763007 ZZADCEICHDUGQD-UHFFFAOYSA-N 426.734 7.050 30 1 IKEF CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 85999407 XEXGHDCZBILZDD-TYPXCFOJSA-N 432.689 7.371 30 1 IKEF in-man CN1[C@H](c2ccc(F)cc2)[C@@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 101989048 FIGBIJZXBHJNSF-KECVVUEUSA-N 446.541 6.682 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2ccccc2F)/C1=C(\O)OC(C)C 104009012 LHIAETUABUDTQB-CRSZGNGFSA-N 425.525 6.041 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137449579 FGCGTKUXPJXKFG-HMDLEEDGSA-N 442.640 5.799 30 1 IKEF CCCCCCCCCc1c2[n+](cc3c4c(ccc13)OCO4)CCc1cc3c(cc1-2)OCO3 299823473 GROKWASZUCCTAD-UHFFFAOYSA-N 446.567 6.101 30 1 IKEF CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@H](/N=C(/O)c3csc4ccc(O)cc34)[C@H]1C2 328577372 ZXBHFWFKSIYJEK-DNDZEBBESA-N 441.593 6.164 30 1 IKEF in-vitro COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CN(C)C)cc1F 587625835 OHTQNVLGOGPPAD-UHFFFAOYSA-N 434.355 6.082 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccccc2F)cc1 587894031 PNLMVAAWUJPHAQ-UHFFFAOYSA-N 440.301 5.074 30 1 IKEF Cc1cc(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(F)c2n1 587896068 NCDRLCWNDWAGOR-UHFFFAOYSA-N 435.713 5.353 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(C(=O)O)s2)cc1 587897795 VCAMCZBXNPLWON-UHFFFAOYSA-N 444.339 5.131 30 1 IKEF CCC[C@H](C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)c(C)s1 1772571209 JIWZRQGDVQDBFA-CAUYNWHBSA-N 441.984 6.499 30 1 IKEF CCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 1857591204 BMDJWYHVJDZUJQ-UHFFFAOYSA-N 444.689 6.369 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356306658 IQHSSMRHHLFEIP-XREOSKBUSA-N 428.701 7.444 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]12C 2356417270 WJRKSWSWERNJOC-MKGWTCSZSA-N 442.728 6.996 30 1 IKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OCC1=CCCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 2356494069 QNWUKAPRXIAXCS-KVFWAJHPSA-N 436.680 7.618 30 1 IKEF CC(C)=CC(=O)[C@H](O)C(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 2356567082 GMQYRVFAOONCKK-XNMGPUDCSA-N 426.597 6.134 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356634361 FBRZVAQRLCVVBM-JAZFEKFZSA-N 440.712 7.348 30 1 IKEF CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CCC3=C4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]32C)C1 2356744486 MFVIATAGRXIXCI-UXRPANRVSA-N 436.592 5.378 30 1 IKEF CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 2356802203 RYFQZHYAHJJUID-USIOLILLSA-N 442.684 5.737 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C/c5ccccc5)/C(=N\O)[C@@]4(C)CC[C@@H]32)C1 6003328 YDTGQMYBRWVALF-SDKGPYMASA-N 433.592 6.405 30 1 IKEF CCCCCNC(=O)Nc1c(C#N)cccc1OCCCn1cnc(-c2ccccc2)c1C 13827665 ASHMBQAYDPYBHW-UHFFFAOYSA-N 445.567 5.511 30 1 IKEF Cc1nc(Cc2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1 49072492 VINFAVNHTFQZFB-FOCLMDBBSA-N 437.543 5.211 30 1 IKEF CCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1 49785758 LYSKVYSDVYJIDE-VYIQYICTSA-N 445.987 6.712 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 64373339 NQMOWNCSEHPLNR-PGROKZIJSA-N 441.744 6.964 30 1 IKEF C=C[C@H](CCCCCC)[C@@H]1C[C@@H](CCCCCCCCCCC)O[P@@](=O)(OC)O1 72142415 OFCMGUJOQUSWEE-IDCDSMMUSA-N 430.610 8.609 30 1 IKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4F)c3)ccc21 84741429 MTDWRXQEXJHLOT-JQIJEIRASA-N 448.497 6.619 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OCCC)c(OC)c1 104071409 NAYDWSBUWVWVOJ-QHCPKHFHSA-N 439.552 5.658 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119313125 XHOGEOQSRLNKKB-RZUSJIBXSA-N 442.728 6.997 30 1 IKEF in-man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lc1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586910230 HJYWQHLCALZCFM-IBGZPJMESA-N 439.781 5.628 30 1 IKEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587114225 XOVACYCBLWQTGS-QGZVFWFLSA-N 433.327 5.139 30 1 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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25994016 QPTWRYOQVNBAPE-DYXFHRSBSA-N 430.673 5.951 30 1 IKEF CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28758587 YMQRRHUFVPWJAP-CYEQKJQKSA-N 428.661 5.232 30 1 IKEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(SCc2ccccc2)=CC(=O)C[C@H]1C 40952467 KOWBFBWFLFWGIE-ZLOXQWCVSA-N 444.936 5.097 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)N2CCCCCC2)cc1 49589182 MGPBOYWHJWROPR-UHFFFAOYSA-N 442.732 8.596 30 1 IKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(O)[C@H]5CC[C@]43C)[C@H]2C1 59588526 VIDISXWZNJLDBI-OIQUFLOESA-N 442.640 5.488 30 1 IKEF biogenic,in-vitro CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)[C@H](O)[C@@H](O)[C@@H](C)C[C@H]4[C@]3(C)CC[C@@]21C 84153941 QFOURIXAMIJRTI-KAGCPUOFSA-N 438.608 5.185 30 1 IKEF biogenic,in-vitro CCN1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21 96272579 AEFWRPFQSSAUPT-IMRQLAEWSA-N 443.532 5.103 30 1 IKEF 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O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccc3cc(F)ccc3n2)cc1)C1CCCCC1 13557808 HYCWMLYFOHMZCY-RXKZJVHISA-N 436.483 5.661 30 1 IKEF CCCCCCCCCCCCc1ccccc1C1S[C@@H](C(=O)O)[C@@H](C(=O)O)S1 43706116 BDUWLAJHXQHPPO-DETIRCLXSA-N 438.655 6.535 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)c1cnc(SC)o1 44405261 DRZVSMLJNUAJOW-XMMPIXPASA-N 431.642 7.730 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 59837215 UKAIYBGRLWQHDQ-VEAZXVKRSA-N 440.712 7.348 30 1 IKEF biogenic,in-vitro CCC/C(=N/OCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1C(=O)CC(C)(C)[C@H](C#N)C1=O 103529428 QRVDHQOKZPXAJH-FQRCLESUSA-N 434.511 5.489 30 1 IKEF in-vitro C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137621538 BJALYGAREJSWPE-CNMDJWEVSA-N 426.641 6.684 30 1 IKEF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(=O)CC)c(C)c1Cl 143537596 DHSGETHSUQSQIV-LHSJRXKWSA-N 449.898 5.616 30 1 IKEF CC(=N)[C@@H](C#N)c1csc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)n1 209116082 MKXUTDYMFRLIAG-QGZVFWFLSA-N 443.536 5.035 30 1 IKEF CCCCCCCCCCCCc1ccccc1[C@H]1S[C@@H](C(=O)O)[C@@H](C(=O)O)S1 299804450 BDUWLAJHXQHPPO-NPHXMPSESA-N 438.655 6.535 30 1 IKEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587113908 OOWCIMSHAAISCR-SECBINFHSA-N 440.309 6.966 30 1 IKEF CCCCCCCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1CC3 587214568 UXSGPJLHIDZADZ-UHFFFAOYSA-N 427.676 9.244 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](CCc1ccccc1)([C@H](C#N)c1ccccc1C)CC2=O 587470288 RRHYZVZHHFSXBA-VAVYLYDRSA-N 439.555 6.297 30 1 IKEF CCc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877914 LBSSROCKUHGBSB-UHFFFAOYSA-N 425.153 5.029 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@@]2(C#N)Cc1ccc(F)cc1 963193862 LZHRKDMKYCERKB-SSBOKUKZSA-N 435.546 6.081 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C=CC(=O)[C@]5(C)O)[C@]4(C)CC[C@]3(C)[C@H]2C1 2356339221 HVDFONKTLBTCGS-RTMNDPOESA-N 440.712 7.348 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@@H](C)O)C1 2356369387 RWGNXPIESQRBIR-FZTDQTOTSA-N 426.641 6.816 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356442134 PPCNQVKTHHQNLT-SJNOZSGKSA-N 432.689 5.576 30 1 IKEF COc1c(O)ccc(C=CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c1CC=C(C)C 2356514228 AWQHQBODZIONFW-UHFFFAOYSA-N 438.520 5.431 30 1 IKEF CC(=O)NCCSC(=O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356587805 YCNKTCKWWJKFGH-LHOWBXHSSA-N 445.669 5.022 30 1 IKEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@]1(C)[C@@H](C)CCC(=C(C)C)[C@@H]1CCC=O 14693927 GDKWMZZCNIUPEZ-SZCFDOLESA-N 442.552 5.557 30 1 IKEF C[C@@H](/N=C(\O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccc2c(c1)N=C(O)CO2 31735401 LMTALMNVQZXUIZ-GFCCVEGCSA-N 427.407 5.251 30 1 IKEF CCCCCCCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-] 43274202 NSJBLJNFEACUIG-NRFANRHFSA-N 445.516 5.314 30 1 IKEF CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@](=O)(O)CCCC 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CC(C)[C@H](OCc1ccccc1)[C@H](C)CO/N=C/[C@H](C)[C@H](OCc1ccccc1)C(C)C 169334343 MWTCQRUHLHPMAV-AKKKKDDDSA-N 439.640 6.744 30 1 IKEF CC[C@H](CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238734083 FJSHXHADCXOEON-XBZSDJTPSA-N 426.685 7.124 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(COCC)o3)nc2cc1Br 586902753 HCRAPLCBGHUWJF-UHFFFAOYSA-N 449.389 6.861 30 1 IKEF CCCCCCCCc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991153 KEVNCLSSJADBLW-UHFFFAOYSA-N 435.567 7.722 30 1 IKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587191442 PEFATIZUORZXGI-SECBINFHSA-N 426.192 5.236 30 1 IKEF N#CC[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326479 CBQUWQRXBKJHBT-GMAHTHKFSA-N 441.380 5.718 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(Cc3ccccc3Cl)c1C)O2 587379814 WYJRFTUYLLYNTC-RUZDIDTESA-N 433.939 5.472 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)c(Cl)c2)N1 587692933 IJVYFZVVLOTNDJ-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2ccc(F)cc2)c1 587896805 ZAHFLWBZNBXBOB-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF COc1ccc(N2/C(=N/c3ccc(C(F)(F)F)cc3)SC[C@]2(O)C(F)(F)F)cc1 653870706 ISJUOMPERSGTDP-GMQKBEEJSA-N 436.377 5.206 30 1 IKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCC#N)(c2ccc(C(F)(F)F)cc2)N1 962958145 OTNNSOXDDMMFCK-NBGIEHNGSA-N 439.525 6.829 30 1 IKEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NC2CCNCC2)n2c1nc1ccccc12 1772648741 OEEWYCBPMMFOGQ-UHFFFAOYSA-N 435.453 5.209 30 1 IKEF C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C)CC 2356393929 YBPSUBLFUVQASO-FGUFYLSPSA-N 444.700 5.887 30 1 IKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C 2356438616 MYTRMOBYIKVSIN-OXBQXNGESA-N 428.701 7.158 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@]12C 2356756994 KHZDIXMPQGZNSK-KBYYSBIFSA-N 426.729 8.025 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CC=O 13339256 SLOAHJCLDHOLST-GLTBLYTASA-N 432.645 5.108 30 1 IKEF biogenic CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](C)cc2)cc1 43411944 TVLJHAHHUWTBDF-UHFFFAOYSA-O 439.664 6.521 30 1 IKEF COc1ccc(C(=O)/C=C/c2ccc(OCCCOc3ccccc3)c(OC)c2)c(O)c1 96921667 BVDBLUNDYWQMTP-UKTHLTGXSA-N 434.488 5.153 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(Cl)c(O)c(OC)c1 104071400 XLOCCWWLOTVPSK-IBGZPJMESA-N 431.916 5.228 30 1 IKEF CCCCCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163453419 VHQDWLQRQWSIDD-ZLMILEOQSA-N 427.629 6.223 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(CC)CC 238737827 SMGIMHIHYQTCCH-NWUWSZAESA-N 428.745 8.415 30 1 IKEF CC(C)=CC[C@H]1O[C@@]1(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255202060 CHAPWHFNDJQLBZ-VYLMJSDVSA-N 440.712 7.754 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C)C(C)(C)O 255222802 KKSCKZFKHNHGEO-VWFKFCAFSA-N 442.728 7.140 30 1 IKEF C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C(C)C)cc2OC)C1=O 299837126 JAYOGZIGZFHSNG-YVLHZVERSA-N 438.343 5.025 30 1 IKEF CCCCCCCCCCCC(=O)N1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1 299866896 WVOMVRGGNYTQFB-DPIBHUQISA-N 437.580 6.672 30 1 IKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 299887630 ZEDMWGZGYJPECM-QCWSFHNVSA-N 431.532 5.936 30 1 IKEF CCCCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587478476 BXOCVZKISQANDN-MUUNZHRXSA-N 430.673 8.550 30 1 IKEF CCCCCCCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819087 KYCBTDSWIDGJOW-NTKDMRAZSA-N 440.485 8.255 30 1 IKEF CN(C)c1ccc(C[C@H](c2nc3ccccc3[nH]2)c2nc(-c3ccc(C#N)cc3)cs2)cc1 587921736 VUGDQFTUCQDTGR-JOCHJYFZSA-N 449.583 5.999 30 1 IKEF Cc1ccc(Sc2ccc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)cc1 963204108 KZINVJJOZGENOH-LOYHVIPDSA-N 446.619 7.359 30 1 IKEF CCCCCCCCCCC[C@H](c1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O 1772589397 LJKJABUIDJVHPF-HSZRJFAPSA-N 436.592 7.560 30 1 IKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC(C)(C)C)c1 1857617348 FWQHRZXEQNUCSY-UHFFFAOYSA-N 441.503 5.381 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356482606 PFRGGOIBYLYVKM-HRMWQLPFSA-N 440.712 7.204 30 1 IKEF C=C(C)[C@H](O)CCC(=CCCC(C)=CCCC(C)=CCc1cc(O)cc(C)c1O)C(=O)O 2356654360 SGWHPIMKKUGGBI-RUZDIDTESA-N 442.596 6.130 30 1 IKEF C=C(C)[C@H](O)CCC(C)=C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356679391 SINJQHVBOHLSEI-IAIWPRPOSA-N 440.712 7.204 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@H]1CC)C(=O)C=C(OC)C3=O 2356756925 FBKTXRWCMSOJAX-OKTISSRRSA-N 438.564 5.893 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23C[C@]24[C@H](O)[C@@H]2O[C@@]25C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C 2356805122 ZPOJZIPXQRHSSY-JEQUZPDNSA-N 442.684 5.737 30 1 IKEF Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(C#N)CC3)o1)C(C)(C)CCC2(C)C 1905778 IZRHUCNGDZLGAW-UHFFFAOYSA-N 446.635 6.588 30 1 IKEF C=CC(=C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)O 26399967 GWBWZZQXKZCWHM-QBSKXXDRSA-N 428.569 5.429 30 1 IKEF Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)OC(C)C)C1 45372554 GQWYUVJFOCQPDO-NRFANRHFSA-N 429.923 5.285 30 1 IKEF CCCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O 49881614 HLZCNXLKXTWEKT-SMNCUOCCSA-N 433.721 6.070 30 1 IKEF CCCCCCCCCC[C@H](C)CCC[C@]1(C)C=C/C(=C2\C(=O)O[C@@H](CC(=O)O)C2=O)O1 85997958 GTHQWTZYJQZCCN-JTXPKECXSA-N 448.600 5.892 30 1 IKEF N#C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95897643 HVCGEQUHYDVYIT-SDHOMARFSA-N 441.531 5.473 30 1 IKEF CCCCCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505109 LSQWDWIUNKZIPL-KWKBPQKXSA-N 443.699 7.634 30 1 IKEF O=C(/C=C/c1ccc2nccnc2c1)c1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1 169306875 KDHNWJMAWCLRMR-HMMKTVFPSA-N 442.478 5.365 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2ncccc12 169337286 CVYWZEYWYAZGFV-NDEPHWFRSA-N 434.668 7.664 30 1 IKEF O=C1N/C(=N/c2nc(-c3ccc(Cl)cc3)cs2)S/C1=C\c1ccc2ccccc2c1 299860958 KBWSIZUIIQMRLW-NDENLUEZSA-N 447.972 6.508 30 1 IKEF N#CC[C@]1(c2c[nH]c3cccc(Cl)c23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551063 CRWXBLFUMLIJPU-ZJSXRUAMSA-N 430.847 5.298 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Oc2ccccc2C#N)N1 587735372 WBMMDWUSIUJNGG-LFVRLGFBSA-N 437.312 5.876 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CC2CCCCC2)[C@]13C(=O)O 27564338 UOSPDFYXOMWYMW-VAAQLTIHSA-N 428.613 5.242 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2ccc([N+](=O)[O-])cc21 38152086 NTZMGSVAQGRSSK-UHFFFAOYSA-N 440.544 5.029 30 1 IKEF CCCCCCCCC(=O)SC[C@H](CO[P@@](=O)(O)OC)SC(=O)CCC 43379957 ANENYGDVCBUXGA-HNNXBMFYSA-N 428.553 5.189 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1 43574587 VWGVIYMTYMZHBI-AHWVRZQESA-N 432.718 6.988 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H]1CO1)NC(C)=O 43706471 JFFSBAITSLBIDY-IZZNHLLZSA-N 425.698 6.948 30 1 IKEF Cc1ccc(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1C 68573689 LFNLRSKYBPWXAG-SNVBAGLBSA-N 434.201 5.244 30 1 IKEF biogenic C=CCN(CC=C)c1nc(NC[C@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 82066968 GOHBKZGMRNJIHG-DXIQSLLYSA-N 449.599 5.335 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccc3[nH]ccc3c2)c1 95575932 UXNDYTBILLMXOH-VWLOTQADSA-N 440.543 5.612 30 1 IKEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCCCF)c(OC)c2)cc1OC 102073456 SVZYCOHZVISDPX-DGDMPYFXSA-N 442.483 5.188 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1\[C@@H](C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@H]12 238738760 XHXRUABNTFWFLY-DBOCYZLVSA-N 426.729 8.191 30 1 IKEF C=C(Cl)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587324443 QQEKZIONVHPEGF-ILBGXUMGSA-N 438.882 5.937 30 1 IKEF C=CCOc1c(Br)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587374997 AXYQSZOPRSUPMJ-GOSISDBHSA-N 432.314 5.010 30 1 IKEF CCCCCCCCOC(=O)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587794068 NTRNTMUQCLVGET-QVKFZJNVSA-N 428.386 5.631 30 1 IKEF CC(C)c1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878180 QFPOEBABNZSPAC-UHFFFAOYSA-N 439.180 5.590 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)c2cccc(F)c2)c1 587896277 PCIVUGPYHUNKJR-UHFFFAOYSA-N 440.301 5.074 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1cccc(F)c1 587896772 YMGQHQLFEWSTPF-UHFFFAOYSA-N 428.290 5.635 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(OC)c1Br 653798085 LOTITVAVLRDTNZ-FPYGCLRLSA-N 426.104 5.125 30 1 IKEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772630175 CFAKUIBQESBCAE-BVQMMGNPSA-N 430.636 6.184 30 1 IKEF CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O 1772630812 UDBKQKWHAZVWCX-UHFFFAOYSA-N 430.681 6.626 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)C1 2356779039 JXFMSYQRXUUOOG-FULLSBAXSA-N 438.696 8.703 30 1 IKEF CC(C)=CC[C@@H](O)C(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O)CO 2356859449 SUSAKLAUFJIKKV-AREMUKBSSA-N 440.624 5.880 30 1 IKEF CC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@H]34)C2)cc1 3929339 MRHNQQSAQWOBRD-HKOLRJABSA-N 446.631 5.830 30 1 IKEF C/C(=N\O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 27555686 NHDOCTZGEPVVGC-BPDXMKQKSA-N 443.161 6.679 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(F)c(Cl)c(OCc3n[nH]c4nc(N)ccc34)c2)c1 34891793 PVWOFXSJIPHOQI-UHFFFAOYSA-N 444.253 5.229 30 1 IKEF COc1ccc(/C=C/C(=O)c2cccc(Nc3c4ccccc4nc4ccccc34)c2)cc1 45256946 NLPYJPWFSZCQTQ-OBGWFSINSA-N 430.507 7.036 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(OO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49878132 FVDRNFUZMPYFPK-SKEMKGFNSA-N 444.700 7.247 30 1 IKEF CCCCC[S@@](=O)[C@@]1(Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 58503199 WHBHPQMLBXKXAL-URNSVKMXSA-N 437.045 5.347 30 1 IKEF COc1cc(/C=C/C(=O)c2sc(Nc3ccc(Cl)cc3)nc2C)cc(OC)c1OC 64513959 CYDJMGMRQGCUED-BJMVGYQFSA-N 444.940 5.770 30 1 IKEF O=C(Nc1ccc(F)c(F)c1F)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68575011 LUUMVPPVXBPGPV-UHFFFAOYSA-N 430.270 5.332 30 1 IKEF biogenic CC(C)=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C1=O 73259064 PTTPQVVXFQBCKP-WDKNXSKUSA-N 438.696 7.268 30 1 IKEF CCCCCCCCCCCCOc1cccc(O)c1[C@H](O)CCc1ccc(O)cc1 84668870 PFWBRKSYKWRSAD-RUZDIDTESA-N 428.613 7.064 30 1 IKEF C=CC[C@@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]12 118916444 GSFDFZOSYZNZOA-JGJPEBLSSA-N 428.745 8.271 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1Br 587892942 HJLSHGHEOSLDJC-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 1857554021 UXPPFXCGVVNNIB-JJIBRWJFSA-N 443.117 5.758 30 1 IKEF CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(OC)c23)cc1 1857614675 DZNFWLNRLLFPIR-UHFFFAOYSA-N 440.613 5.080 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C[C@H](C)CCC(=O)C1=C(O)[C@@H]([C@H](O)c2ccccc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c3ccccc3C2=O)C(=O)c2ccccc21 44201653 BYGZZGZYZDHGTD-UHFFFAOYSA-N 430.456 5.110 30 1 IKEF C=C[C@H](CCCCCC)[C@H]1C[C@@H](CCCCCCCCCCC)O[P@@](=O)(OC)O1 72142413 OFCMGUJOQUSWEE-RWJVBYDYSA-N 430.610 8.609 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)CCCCCCC 86046388 DWRWTQZTFWIKRH-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 169372225 PSWKLSOBPNHZSY-OOHFDXBUSA-N 430.673 5.951 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C#N)c1 169977684 SADUBVXUWQTVGN-XYOKQWHBSA-N 444.695 5.519 30 1 IKEF C[C@@H]1CC[C@](C)(C2=CC(=O)C3=CCC[C@@H](C)[C@]3(C)C2)C2=C1C[C@]1(C)C(=CCC[C@H]1C)C2=O 238752419 GHHNJBMFMKFTAA-SUAGXWNFSA-N 432.648 7.316 30 1 IKEF CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC 238762326 NFYUMJKUNMQBQS-QBFSEMIESA-N 448.864 12.505 30 1 IKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(Cl)cc2)cc1 299862918 KIDQWXVPGMWVNX-DEOSSOPVSA-N 449.978 6.174 30 1 IKEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1Cl 587897201 UNCWWGHXIHBQPX-UHFFFAOYSA-N 433.187 5.733 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1 587905941 NPKIVMJZHKHXNI-OAQYLSRUSA-N 425.956 5.863 30 1 IKEF Nc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(F)c(F)c3)n2)cc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c1ccc(Br)cc1[C@@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 8450365 FTAAYVFQBQYXRR-HXUWFJFHSA-N 428.326 5.555 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)c(C)c1)C1CCCCC1)C(=O)O 13557886 ZBZNIKTVTHQJBU-DYIFSOBNSA-N 446.547 6.221 30 1 IKEF C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O 13819860 WSOQRILWMPFFKN-REHUZNOOSA-N 437.451 7.900 30 1 IKEF C/C(=C/CC/C(C)=C/CC/C(C)=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CO 14691498 AUMNDJSQPDHCKI-MYPIHGADSA-N 426.597 6.246 30 1 IKEF Cc1sc2nc(SCC#N)n(-c3ccc(OCc4ccccc4)cc3)c(=O)c2c1C 28949298 PMNMHZHRQFWVNZ-UHFFFAOYSA-N 433.558 5.259 30 1 IKEF CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccc(Cl)cc2)C1 31895270 NENJSPDIPUQAKN-PXESAOOVSA-N 445.410 5.507 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C[C@@H](C)OC=C2C1=O 85932974 NOZFBBMXHIVLNO-JIPXPUAJSA-N 446.628 6.541 30 1 IKEF biogenic CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1 103868989 NFHVPQLVHBRPMZ-KEPZKYLNSA-N 427.610 5.990 30 1 IKEF CCCCCCCCCCCCCCCCC(=O)C[C@H]1OC(=O)/C(=C2/CCCCN2)C1=O 146732076 OPPMWGAXISREHM-QQYUXEJHSA-N 447.660 6.339 30 1 IKEF C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)Nc1ccccc1 169313889 NLQNAXVRVKHPQK-GTTGOCGXSA-N 435.564 6.649 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCC 169622726 IJEHERDQWNPYBI-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)c2ccccc2C1=O 299863044 KLMHAGQQLFQVKK-GJLPZIKMSA-N 434.576 7.036 30 1 IKEF FC(F)(F)c1cc(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc(C(F)(F)F)c1 587110412 VLAKLYWYMMYQRP-UHFFFAOYSA-N 446.700 6.864 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(/C=C/C(=O)c3ccccc3)o2)N1 587831912 YPVSAVGPZPLIPY-OCLQHUSUSA-N 440.312 5.701 30 1 IKEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccccc3OC)c2)c(F)c1 1857645873 PGOSADMKVAVEHB-ONOODXEBSA-N 434.463 5.380 30 1 IKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1 1857746751 YMLUVSXREHZYSQ-IFQZSBTPSA-N 425.532 6.184 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(F)cc4)cn3c2)cc1 1911571191 VXTBZZIFZGIAOJ-OAQYLSRUSA-N 428.463 5.301 30 1 IKEF C=CCNC(=O)CCCCCCCOc1cc(OC)cc(C(C)(C)CCCCCC)c1 1911575087 HRILJFPQDYTDSM-UHFFFAOYSA-N 431.661 6.965 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356483552 OVNLBUJGQPXGOJ-MVTNBZFPSA-N 438.696 6.980 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CC1=C3[C@]2(O)CC[C@]3(C)[C@H]([C@@H](C)CC[C@@H](C)C(C)C)CCC1=O 2356510854 OSDBFYYNQOZBLN-ANNAVRKRSA-N 442.684 6.239 30 1 IKEF OC1=C(Cl)C(=Nc2ccc3ccccc3c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 2356867039 VQUBNJJLQJVHHY-UHFFFAOYSA-N 443.544 8.053 30 1 IKEF COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c1 14945478 LSUDEGUSHGUBCE-ONEGZZNKSA-N 442.906 6.086 30 1 IKEF CCN1C/C(=C\c2ccc(Cl)cc2)c2nc(O)c(C#N)c(-c3ccc(Cl)cc3)c2C1 31905175 AFARXCRPCNOSDQ-GZTJUZNOSA-N 436.342 6.009 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(C)c(C)c2)cc1 71335266 GHTZJJKYTDQHQI-PMYJVMGRSA-N 428.528 6.396 30 1 IKEF C/C(=N\OC(=O)c1cccnc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 84687689 GQTSZKZTDSCNIA-CZFHXOOJSA-N 434.580 5.762 30 1 IKEF Cc1ncccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176501 JOOUIBDNYFLVAA-OAQYLSRUSA-N 432.545 5.634 30 1 IKEF COc1cccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccc(F)c2)c1OC 103920409 SGHNPJMANWSFLT-JOCHJYFZSA-N 436.483 5.939 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1ccc(Cl)c2c(C)ccnc12 169338058 GSAFLOABLGMXKL-DEOSSOPVSA-N 433.080 7.473 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253632736 BFTLGLGNLAVSON-CDMAEIQASA-N 444.704 5.943 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587694650 PUVLJYMORSLOSH-MLCYQJTMSA-N 445.159 6.083 30 1 IKEF C=C(C)COCCNc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587758946 ZIZOQYKPYYFLMQ-MWTRTKDXSA-N 447.392 5.391 30 1 IKEF C=C(C)COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587801709 NBVMXHLZTDMCAN-RCDICMHDSA-N 434.349 5.565 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccccc2)c2ccccc12 587910338 WEENGKSFOREPPH-UHFFFAOYSA-N 425.915 5.832 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 587913850 KVNKSFIXYQOCOL-UHFFFAOYSA-N 447.796 6.468 30 1 IKEF C[C@@]1(c2cc(F)ccc2Br)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963187224 IBTRCIWDKFLHRA-ZEQRLZLVSA-N 435.340 5.975 30 1 IKEF COc1ccc(C[C@@H]2CCC[C@]3(C2)c2ccccc2CCN3[C@H](C#N)c2ccccc2)cc1 963205314 OHIQTBKVRLAZEQ-NSQMQTOTSA-N 436.599 6.446 30 1 IKEF CCn1c(Cl)c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc21 963208188 RXWWBCAWDWIGFI-AZGAKELHSA-N 425.963 6.527 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(CC[C@@]45[C@H](C)CC[C@@H](C(C)C)[C@@H]4[C@@H]35)C[C@H]2C(C)C)C1(C)C 1857645207 XBSMHEDXNOIMGC-YQZUZNDKSA-N 440.668 6.929 30 1 IKEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C[C@@H](C)O)(OC)C[C@@H]3C2=CO1 2356423502 BSWQHKGZQYRASI-KDLYYGGRSA-N 448.987 5.317 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356599343 VOFPJACKXWOYES-FEXKVVDGSA-N 438.608 5.313 30 1 IKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@]3(C)C1)O2 2356643387 RHDGWMARJHUFRF-FCEKVYKBSA-N 438.608 6.185 30 1 IKEF CCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1CCC(=O)O 43307519 VVPCMCUCDAAKBY-UHFFFAOYSA-N 426.509 5.372 30 1 IKEF CCCCCCCCCNC(=O)N1C(=O)C(CC)(CC)[C@H]1Oc1ccc(C(=O)O)cc1 43888502 PKTSQIPVSBYOCH-JOCHJYFZSA-N 432.561 5.199 30 1 IKEF CCCCCCCC[C@@H](Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O 44359778 QYKUCVDFRJUBBG-GOSISDBHSA-N 436.021 6.786 30 1 IKEF C=CC[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O 64623295 GSFDFZOSYZNZOA-NAXNBDRESA-N 428.745 8.271 30 1 IKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1 82158836 SUDQWRAQMRBOCZ-UHFFFAOYSA-N 439.563 5.421 30 1 IKEF COc1cc2c(cc1OCCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2 84714246 FDRDMTUUHLPPGY-QJOMJCCJSA-N 434.580 5.338 30 1 IKEF Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCC3)c(Cl)c1 96915065 ORFKDFTUGBETLQ-BHGWPJFGSA-N 429.397 7.571 30 1 IKEF CCCCCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103279377 OEHWLSITCWQOTO-RUZDIDTESA-N 427.579 7.946 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CC2CCCCC2)[C@]13C(=O)O 195309151 UOSPDFYXOMWYMW-UXZGYRKHSA-N 428.613 5.242 30 1 IKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 299887629 ZEDMWGZGYJPECM-GDZFHBPLSA-N 431.532 5.936 30 1 IKEF Fc1cc(Br)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587161239 NNIKEIDYFQFUSO-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF Cc1ccccc1[C@@H](C#N)[C@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503104 HEQKTHFCASERGA-OFSOJUDTSA-N 435.567 6.518 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc([N+](=O)[O-])cc1)C(F)(F)F 963187169 HYMVRFLHULYOKR-DHIUTWEWSA-N 437.421 5.524 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]12C 2356596817 QFUDFDUDEXELJE-HTJFIUNSSA-N 442.728 7.306 30 1 IKEF COC(=O)CCCC=CC#CCCCCCCCCC=C(Br)Br 2356597516 KDLSVSALUAPAGS-UHFFFAOYSA-N 448.239 6.641 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356626377 VWQAUBJBEMSAFZ-HEORXVJDSA-N 440.672 5.351 30 1 IKEF C=C(CC[C@H](O)C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356638984 ZRDDQHIGRYPZAI-YTMGNKDFSA-N 440.712 7.348 30 1 IKEF Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O 1233404 MEPWBBDBUKHMRO-LPHFKDDMSA-N 438.483 5.601 30 1 IKEF COc1ccc([C@@](C#N)(CCCN(C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 13556931 CJMMUKHWNFMHEW-YDLSVGCOSA-N 438.656 6.050 30 1 IKEF CCCCn1c(-c2ccccc2)cs/c1=N\N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 17216307 OCHXXBHRGSCTPO-GNVQSUKOSA-N 449.664 6.801 30 1 IKEF C=C(CCc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 26750494 ALEVYEOQTWMDOO-XBIMAJTNSA-N 434.708 7.831 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)CC(C)C 36176639 YKMRNEVICNBFHK-OAQYLSRUSA-N 435.586 6.108 30 1 IKEF N#Cc1ccc(Nc2nccc(Oc3ccc4cc(C#N)ccc4c3Br)n2)cc1 53229502 QOLVFPQAJYOMNF-UHFFFAOYSA-N 442.276 5.672 30 1 IKEF CCCCCCCCn1cc(CN2CCN(C)CC2)c2cc(-c3cccc(C)c3)ccc21 64526540 REUJZSJBNLZWRB-UHFFFAOYSA-N 431.668 6.725 30 1 IKEF CC(C)c1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73313559 XBCHHMFFTTYQSI-QHCPKHFHSA-N 427.935 5.877 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1 84690377 BLKXGNPITGNMSE-UHFFFAOYSA-N 433.577 5.912 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)C)CC[C@]43C)[C@@H]12 95918587 YFEMLOPURCNWND-JGFKHHSSSA-N 442.728 8.365 30 1 IKEF C=CCN1[C@H]2CC[C@H]1CC(N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2 100857354 CGHIKABGTLSZGS-ZEQRLZLVSA-N 447.623 5.497 30 1 IKEF CCCCCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505105 LSQWDWIUNKZIPL-ZYWOBBODSA-N 443.699 7.634 30 1 IKEF CCCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322791 MFPNVTCFJOMZFZ-ZXUQJNMHSA-N 444.656 6.288 30 1 IKEF CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(=O)c-2c1O 169712545 ISNGYBVPTRLQIM-UHFFFAOYSA-N 442.508 5.449 30 1 IKEF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1nc2cc(C#N)ccc2n1C 169722389 VJKRKKNVGNOIMK-RTWAWAEBSA-N 435.318 5.427 30 1 IKEF CCCCCCCCCC/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729673 LYHIGQFCWYXMFF-QPKLKHIXSA-N 434.598 6.420 30 1 IKEF Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1 299813362 YFDVIUYECSKAOK-UHFFFAOYSA-N 438.915 6.889 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575004 ZVQBWMVSOFNYOY-LEAFIULHSA-N 433.463 5.478 30 1 IKEF N#Cc1cc(Br)c2[nH]c(/C=C\c3ccc(OCc4ccccc4)cc3)nc2c1 587784622 SMVCWXCNCFGJBZ-FLIBITNWSA-N 430.305 5.946 30 1 IKEF COC1=C(C(C)(C)C)[C@]2(NCCc3c(Cl)cc(Cl)cc32)C(=O)[C@@H](C(C)(C)C)C1=O 963108221 NBUPLJGGHSSJRK-HJPURHCSSA-N 438.395 5.095 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963240182 YFXHCHAGGNYXSV-RPLLCQBOSA-N 431.580 5.613 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 1772490936 BCONSRYNVDIUFV-MUVQWWFSSA-N 440.756 8.581 30 1 IKEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772579997 CFAKUIBQESBCAE-XEKYDHNBSA-N 430.636 6.184 30 1 IKEF CCCC=CC(=O)CCc1cc(CCCOC2CCCC2)c(O)c(OC2CCCC2)c1 2356356595 MLYZGDJNMLSYHZ-UHFFFAOYSA-N 428.613 6.463 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3[C@H](CC[C@@H]4[C@@H]3CC[C@@H]3C(C)(C)[C@H](O)CC[C@]34C)[C@H]12 2356668185 HAYCNSZZJNDWHL-SEQVXDLRSA-N 428.657 6.309 30 1 IKEF C=C(CCC=C(C)CCC=C(C)C)[C@H](CO)CC=C(C)CCC=C(C)CCCC=C(C)C 2356764845 PZHZGNSCKVIFBY-HKBQPEDESA-N 440.756 9.823 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@H](c1cc(O)ccc1O)CC2=O 14760132 ZJKKLHCVHLKAGC-GYCJOSAFSA-N 438.520 5.610 30 1 IKEF biogenic C[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]3(C)C1=CC=C1C=C(O)C(=O)C=C12 33359849 FXLVCCDIUNLGKU-BRUCSKOJSA-N 436.592 6.308 30 1 IKEF biogenic,in-vitro CCCCCCCC/C=C\CC[C@@H](CCC[C@@H](C(=O)Nc1ccccc1)C(C)C)C(C)C 43640926 HUQXXTSZFWLRDE-WYEDINHUSA-N 441.744 9.427 30 1 IKEF in-vivo N#Cc1ccc2[nH]cc(C(=O)CCCCCN(Cc3ccccc3)Cc3ccccc3)c2c1 45334652 CAJHGGOJEAEBNH-UHFFFAOYSA-N 435.571 6.485 30 1 IKEF O=C(N(C1CCCCC1)C1CCCCC1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574400 STCUMNPWQAASIM-UHFFFAOYSA-N 427.351 6.154 30 1 IKEF biogenic Cc1ccc([C@@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72171963 GYTDNAPSBMETBY-VXKWHMMOSA-N 425.440 5.325 30 1 IKEF CCCCCCCCCCCCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C 84714524 FDRPFBAUWYBHTD-UHFFFAOYSA-N 430.677 7.331 30 1 IKEF N#Cc1cccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1 96271048 QMPGEDNNYDQBID-UHFFFAOYSA-N 427.485 5.339 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cccc2c1ccc1ccccc12 169337026 XAHZMGJVAQCPPI-PMERELPUSA-N 433.680 8.269 30 1 IKEF C[C@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C=O)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C 238738444 QFBSSUSGQGTGLQ-QXWRKIMYSA-N 440.712 7.636 30 1 IKEF CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255209079 FFRONWQJOUOAOI-CNRMHUMKSA-N 440.712 7.061 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@]12C 255271393 UHEYRGGPLGHYEO-GOTRRAIUSA-N 440.756 8.415 30 1 IKEF C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@]45C[C@@H](O)CC[C@]4(C5)C3=CC[C@]12C)C(C)C 255286830 ZEKBQOHOANQMRF-IWXWFQQJSA-N 438.740 8.335 30 1 IKEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)c1ccc(Cl)cc1Cl 299863466 PATSVEWJHXSTNU-HSZRJFAPSA-N 441.310 6.339 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Br)[nH]c2ccccc12 963196768 QYOBKRZXBRJZOJ-VWNXMTODSA-N 442.360 6.143 30 1 IKEF C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(/C=C/c2ccc(F)cc2)nc2ccc(OC)cc12 1772572551 JRIHJDYEAGXVHI-QDKQJYPDSA-N 444.550 5.483 30 1 IKEF N#Cc1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1 1857548827 HJUGEDMGIPUTKC-UHFFFAOYSA-N 427.360 5.574 30 1 IKEF O=C(O)c1cc(C#Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1 1857556074 UXIJZHONMIGNSS-UHFFFAOYSA-N 449.472 5.937 30 1 IKEF C[C@H](C=O)CCCCC[C@H](CCCC1(C=CC(=O)O)CCCC1)Cc1ccc(O)cc1 2356610362 IKIWPRMRWPISCL-XZOQPEGZSA-N 428.613 6.708 30 1 IKEF CC(C)=CCCC(C)=C[C@@H](O)[C@@H](O)C(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O 2356657207 XTNDEUGOLGGYFA-SXOMAYOGSA-N 440.624 5.878 30 1 IKEF CCCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](O)CCCCCCC 2356714994 BUQWHYVAPSQDMM-BJKOFHAPSA-N 442.681 7.186 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356727445 OBPSJJZSNBBGAY-YHTQQEATSA-N 440.756 8.415 30 1 IKEF COc1cc(/C=C2\C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC 6003568 SXBNEFMSOXFIIQ-RRXXRVPNSA-N 448.559 5.537 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC(CO)CO)cc1 43422704 DODZHKPDIMNPQY-BSYVCWPDSA-N 448.644 6.066 30 1 IKEF Cc1ccc(CS/C(=C/c2c(O)cc(O)cc2O)C(=O)c2ccc(Cl)cc2)cc1 64516568 JWRCDBHAKZEKIO-WSDLNYQXSA-N 426.921 5.922 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F 73141372 QSDGRHKNICEVHX-QFIPXVFZSA-N 434.433 5.391 30 1 IKEF COc1nc(-c2ccc(C)cc2)cc(-c2c(-c3ccccc3)nc3c(C)cccn23)c1C#N 95588344 DKTNAFTXBVVDTR-UHFFFAOYSA-N 430.511 6.227 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2ccccc2F)/C1=C(\O)OC(C)C 104008997 LHIAETUABUDTQB-WOJXMUAMSA-N 425.525 6.041 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]23O[C@@]24C(=O)[C@@H]2O[C@@]25C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C 255221198 JKESSNRACORFQA-PAYKFSQDSA-N 442.640 5.076 30 1 IKEF C=C(C(C)C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255237363 MTQRQVBXIWXVMV-WZMOOAEOSA-N 426.729 8.191 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255269347 SWEUJTWPRYKNNX-POUVWHTDSA-N 442.728 6.996 30 1 IKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587089378 CEXZGZOGUAELPA-HNNXBMFYSA-N 439.718 5.757 30 1 IKEF CCCCCCCCCCCC[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587208213 SCARJXXDGGMXSS-OAQYLSRUSA-N 425.616 8.397 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 587229965 NMDOYXMSFLWZAK-UHFFFAOYSA-N 427.471 5.205 30 1 IKEF CCCCCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366604 WXCRRRLXFSQBGM-UHFFFAOYSA-N 429.604 8.648 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2Oc2ccc(C#N)cc2)N1 587739454 GZPKINAQBKKTDX-FATZIPQQSA-N 437.312 5.876 30 1 IKEF C=C1CCc2c(c3ccccc3n2C)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587756758 LXNVMTJIXQZJKJ-PSLXWICFSA-N 425.345 5.360 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc3ccccc3[nH]2)c1 587882332 VEZHIEGCOSMMAW-UHFFFAOYSA-N 434.326 5.247 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(C)ccc(C)c2[nH]1 587960068 NSNRQBKNZHTAJP-QXMHVHEDSA-N 438.744 9.930 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccnc(O)c2[nH]1 587962530 YHOOJEOTKKLSRC-MDZDMXLPSA-N 427.677 8.414 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccc(OC)cc1)N2C 653742648 HSPXGMDTHHIXNR-XMMPIXPASA-N 425.573 5.334 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(C(=O)OC)cc(OC)c1OC(C)=O 2356334102 ZFRLLXLAQUFWHD-TXSOOPHKSA-N 428.569 5.748 30 1 IKEF CC(C)[C@@](O)(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)CO 2356449549 PWVIORKNJDXPGA-ANAHWVFGSA-N 426.641 5.482 30 1 IKEF C=C(CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356652954 VSCQIKVLPQYCJG-UCOHKLFISA-N 430.673 5.641 30 1 IKEF N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(Br)cc2)nc1N 33526096 YKUXYXWBUCHOJP-UHFFFAOYSA-N 429.115 5.394 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1OC)O2 59777413 HBGUTBHLNQISCQ-MWTRTKDXSA-N 438.520 5.610 30 1 IKEF biogenic CCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O 72316246 JNTCWNVEGSCKBN-UHFFFAOYSA-N 425.613 6.590 30 1 IKEF CSc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176909 ZFWOSUWCYFVDMF-QFIPXVFZSA-N 449.597 6.262 30 1 IKEF CCOc1ccccc1/N=C1\C(O)=C(OC)/C(=N/c2ccccc2OCC)C(O)=C1OC 102803458 NCJHOQXFJDQDBS-FQHZWJPGSA-N 438.480 5.175 30 1 IKEF CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)cc2Cl)[C@H](C#N)[C@H]1c1ccco1 169688285 DNRTVHBDGFTABD-QRWLVFNGSA-N 447.343 5.701 30 1 IKEF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4CC[C@@]31C)CC2=O 587479340 HYOLKKNRVXESFM-YZTHPGTQSA-N 446.587 6.255 30 1 IKEF CCCCCCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595636 LJGUWZSCGWNHGS-LEAFIULHSA-N 446.543 6.834 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2cc(Cl)c(F)cc12 587631131 HJVRVBZAOXXRCG-HXUWFJFHSA-N 434.983 6.034 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 587906398 DLPJMFPGYLCYEB-UHFFFAOYSA-N 440.971 5.560 30 1 IKEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(=O)CC2)n2c1nc1ccccc12 1772643060 ZCDFVPPSHWEXDY-UHFFFAOYSA-N 434.421 5.214 30 1 IKEF C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1Br 1857544777 RTRVCFLJEBOFSM-FSJBWODESA-N 440.322 5.515 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356476517 FLFAKBJFVNSCHC-QDVBIRMFSA-N 428.701 6.750 30 1 IKEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)CC(C)=CC)[C@@H]1OC(=O)CC(C)=CC 2356601179 MYAWNKRSPFGJOE-BTAHADOMSA-N 444.612 5.740 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 19228582 PBBXKMYWSZPETC-XXBRTLJISA-N 428.485 5.088 30 1 IKEF CN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 36324419 BGHSMICSHLUMLM-AFLPVOFRSA-N 449.410 6.475 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5ccc(Cl)cc45)[C@H]3C[C@@H]12 82053069 YSLSGKSYWXEJTO-UOIREZJNSA-N 441.015 5.576 30 1 IKEF CCCCCCCCCCCCCCCCCc1nn2c(-c3ccccc3)nnc2s1 84709957 RHEUSCBATPDBKY-UHFFFAOYSA-N 440.701 8.267 30 1 IKEF Cn1c(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc(Br)c1Br 96910046 UKWLPWZIWGFHRE-HWKANZROSA-N 437.946 5.753 30 1 IKEF COc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3ccccn23)cc1 299832298 UMNULKXAWTTYIJ-BUHFOSPRSA-N 433.305 5.669 30 1 IKEF FC(F)(F)c1cc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090580 YYSZULKNENWQAJ-UHFFFAOYSA-N 438.599 6.160 30 1 IKEF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](C#N)c1nc4ccccc4s1)[C@@H](C2)C3=O 587454622 ZGZSJBDCWSUZDQ-DGUDUIIESA-N 438.508 5.255 30 1 IKEF CCn1cc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c(C)n1 587625783 KIOSYMWROXBDKJ-UHFFFAOYSA-N 439.306 5.899 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708172 ZPQBAEOQWBQMSE-QZTNRIJFSA-N 442.172 5.346 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cccc(OC)c1)N2C 653742627 BORQKBAQWORZCV-XMMPIXPASA-N 425.573 5.334 30 1 IKEF CCCCCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1 653867731 FFMLDSYERKQXHF-XMMPIXPASA-N 435.564 6.055 30 1 IKEF CCCCCC=CC(=O)[C@@H](Cc1ccc(O)c(OC)c1)c1ccc2cc(CC)c(O)cc2c1 2356368800 ADSSDMONYZWXDO-VWLOTQADSA-N 446.587 6.854 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)C1 2356625382 LIXRZMGSQIXCSD-FULLSBAXSA-N 436.680 8.479 30 1 IKEF C=C(CO)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356668032 AXYMDYKOGLVJIX-LIIHPMGPSA-N 442.728 7.141 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1CC)C(=O)C=C(OC)C3=O 2356756926 FBKTXRWCMSOJAX-OYBFMBOMSA-N 438.564 5.893 30 1 IKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCC(=O)O 43175999 KDKNJRCROKCIMX-QFIPXVFZSA-N 425.654 6.577 30 1 IKEF CCCCCCCCCCCCCCCCCCc1c(C(=O)O)n(C)c2ccccc12 43300226 MOPOZPZXAHZYIL-UHFFFAOYSA-N 427.673 8.681 30 1 IKEF CCCCCCCCCCCCCCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC 49881632 WKRHDXKMWLDQPF-UHFFFAOYSA-N 448.648 6.874 30 1 IKEF CCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@H](O)CCc1cc(C)cc(C)c1 85646338 SENIKUGZBXYRQR-UPRLRBBYSA-N 434.705 6.800 30 1 IKEF biogenic C[C@@H](C=O)[C@H]1c2c(c3ccccc3n2C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C 95557611 WDUUPFUQCUSPLG-KXBFYZLASA-N 428.529 5.094 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br 104076973 NPBKAZTVZRGMFV-AZZGVMCLSA-N 432.358 5.847 30 1 IKEF CCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCC 169622670 XFBQTKNSZUZQFV-HKBQPEDESA-N 436.853 12.195 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(O)cc2)c1 169977653 WPMKRTOBBJGVOL-CSKARUKUSA-N 435.684 5.353 30 1 IKEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccc(F)cc1 299824020 FPTKMWXVSWDFKE-YGFACIEFSA-N 441.499 5.108 30 1 IKEF N#CC[C@]1(c2ccc3c(c2)CCCC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338302 PNPUUQXKMGEGDI-AHKZPQOWSA-N 427.475 5.578 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Br 587455521 CMTXCFHZTZICQG-LJQANCHMSA-N 449.728 5.479 30 1 IKEF N#CC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546220 IKSXVQSGJILXAJ-UGKGYDQZSA-N 425.362 5.182 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2c(C(F)(F)F)c(-c3ccc(Cl)cc3)[nH]c2c1 587625373 BSEROPXJVZYQMT-UHFFFAOYSA-N 431.685 7.545 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(-n3c(-c4ccco4)nc4ccccc4c3=O)cc2)cc1 653867754 MPFQWMTYXHOFDA-LICLKQGHSA-N 448.478 5.550 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12C(Cl)=C(Nc1ccccc1)C(=O)c1ccccc12 963242997 QYEPRGBFKHHBEE-HMILPKGGSA-N 442.990 6.346 30 1 IKEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4C3=CC[C@@]21C 1772655597 QZJGYVBMHZKQSK-JGPKDBRGSA-N 426.560 5.163 30 1 IKEF Fc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(F)cc4)cc3)cc2)cc1 1857569473 GLYPDCXBKCGKLS-YAGSLNJISA-N 426.470 6.524 30 1 IKEF CCCCCCCCn1cc(CN2CCO[C@]3(CCCOC3)C2)c2ccc(OC)cc21 1857633909 IWXYBGYCSJYCPQ-AREMUKBSSA-N 428.617 5.392 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 2356314014 WWTBBRMTEFBUND-VNJATFMZSA-N 428.701 7.348 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CCC(C)=CC[C@@H]1OC(=O)C=C1CO)COC(C)=O 2356441427 QNRWFUMAJPIGRH-GZDPPATPSA-N 444.612 5.289 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356712013 KFZWTDMJABGTQG-GHJUHWKYSA-N 426.641 5.625 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@]1(C)CCN(C=N)c2c(C)ncnc2N1O 2356825918 HGJMRBHAYMAWOY-GOTPNQGBSA-N 439.648 6.135 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccc([N+](=O)[O-])cc1)/C2=N\O 6040814 XBRLAACNYRXSOQ-GRCUBCSMSA-N 436.552 5.742 30 1 IKEF O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 13734696 OGCPEHODJCLVCJ-UHFFFAOYSA-N 429.947 5.177 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 19228580 PBBXKMYWSZPETC-QWODIWHTSA-N 428.485 5.088 30 1 IKEF N#CC1(c2ccccc2)CCN(CCCNC(=O)[C@@H](c2ccccc2)C2CCCCC2)CC1 29388477 ZZLUJXKQWVKZFY-MHZLTWQESA-N 443.635 5.414 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cccc(OC)c2)cc1 71340985 PLIPMGXHDFGQJB-IIXCLMFLSA-N 430.500 5.788 30 1 IKEF COc1ccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 95593855 IUPGEEACJMDXAO-XMMPIXPASA-N 447.468 5.328 30 1 IKEF C/C(=C\Cn1cnc2c1c(=O)ncn2C)CC/C=C(\C)CCC/C(C)=C/C(=O)CC(C)C 101380419 YFUQCEYIDJYEII-BQQOVBDFSA-N 438.616 5.535 30 1 IKEF O=c1[nH]c(N/N=C/c2ccc(F)cc2)nc2nc(-c3cccs3)cc(-c3ccccc3)c12 169352760 YONMDSKNIWCKBO-VULFUBBASA-N 441.491 5.299 30 1 IKEF CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc(F)cc2F)[nH]1 169721513 BRMMVDOFAGZWQV-KTKRTIGZSA-N 432.599 7.634 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(NC[Si](C)(C)c2ccccc2C)c1 170115257 MXWIIMICYNSMLT-UKTHLTGXSA-N 432.728 5.989 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C 257546296 SUMUIPKPDFCHLW-DCDFIXCCSA-N 442.728 6.997 30 1 IKEF endogenous,in-man C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587192375 ZURMXPLJOANPFW-OAHLLOKOSA-N 448.320 5.916 30 1 IKEF COc1cc2c3c(c1)O[C@@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C2)C3=O 587421326 PBYWGPFRZKQRHE-SUMWQHHRSA-N 434.307 5.171 30 1 IKEF Cc1c(-c2ccc(C(F)(F)F)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625548 DXGPPIKXBNZJDM-UHFFFAOYSA-N 429.257 7.339 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(-c3ccccc3)cc2)N1 587731977 JUIAYGAUXQJTBP-VOIUYBSRSA-N 435.340 5.947 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cccc1Br 587879439 DOTWGAKKWOYSLU-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(Br)cc1F 587893287 PSKWWQYICDXQJV-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF O=C(/C=C\Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 653867760 NFAMYNQBDJCOMF-PFONDFGASA-N 434.326 6.655 30 1 IKEF CC1(C)OB(C2=CCCC[C@@]23c2cccc(F)c2CCN3[C@@H]2CCSC2)OC1(C)C 962717204 UPUZOOSUWQHCOH-MZNJEOGPSA-N 429.410 5.126 30 1 IKEF COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1F 1857621791 DDPAWOCLCBBTPS-UHFFFAOYSA-N 436.479 5.592 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCS3)c2ccc(OC)cc21 1857746678 BFNRFTLJJGWXAE-UHFFFAOYSA-N 444.685 6.456 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](CCO)CC[C@]4(C)[C@H]3CC[C@@]21C 2356330238 PXPABZUEASBGNN-WQNJYSJNSA-N 428.701 7.205 30 1 IKEF C=C[C@](O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356417065 OPGVEUGCNGNPSX-JXLNLAOYSA-N 428.701 6.916 30 1 IKEF C=C1CCC=C(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)C(=O)[C@H](OC(=O)C=C(C)C)[C@@H]21 2356451559 JRRSUVCGCJXBHH-FKGCOXMQSA-N 430.585 5.158 30 1 IKEF C=C[C@](C)(C=C[C@H](C)CC[C@@H]1C(=C)CC[C@@H](C)C1(C)C)CCC=C(C)CC[C@@H](C)C(=C)C 2356641653 XXQORUYLYHOQDQ-JGNFGFQQSA-N 438.784 10.499 30 1 IKEF C=C(C)[C@@H]1CC[C@H]([C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC4)[C@H]1O 2356670103 ZWERNHOIIKQJCO-QDXGQKOJSA-N 440.712 7.060 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C(=O)O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356863476 URESBFJPXATWDO-UKPCZENBSA-N 442.684 6.866 30 1 IKEF COc1ccc(C(/N=C(\O)c2cccc(Cl)c2)/N=C(\O)c2cccc(Cl)c2)cc1 3278288 ILWJGJWQYQFHLP-UHFFFAOYSA-N 429.303 6.010 30 1 IKEF Cc1ccc(C)c(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)c1 64504071 QYIAHOUWEMJHBS-OEAKJJBVSA-N 427.396 7.767 30 1 IKEF C=CCNc1nnc(-c2ccc(Nc3ccccc3-c3nnc(NCC=C)s3)cc2)s1 64553738 WHBFWHNKOMUTAX-UHFFFAOYSA-N 447.593 5.663 30 1 IKEF Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2cc(Cl)ccc2Cl)n1 72182082 OBPBRPPIEQUGCQ-IBGZPJMESA-N 428.319 5.902 30 1 IKEF Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C)c(Cl)c1 95589666 RMFODXRGDRYSLU-UHFFFAOYSA-N 446.938 5.658 30 1 IKEF CCCCN1C2=CC=C(Cl)C[C@H]2C(=O)C2=C1C[C@@H](c1ccc(C(F)(F)F)cc1)CC2=O 100888685 AFCXQLRBKIGVGI-CRAIPNDOSA-N 449.900 6.117 30 1 IKEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1 101181594 HNDDWMZUMFRVLD-DKXQDJALSA-N 435.575 5.436 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 101941164 ZMHLVOTYQIUYSK-RTTNOOPASA-N 447.531 5.387 30 1 IKEF COc1ccc(C(=O)/C=C/c2ccc(/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc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endogenous,in-man N#Cc1nc(Cl)cc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12 587065130 ZRZOWXSYHKENIU-UHFFFAOYSA-N 448.313 5.837 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OC 587793404 DXCUXXZBWAEVMY-YEJXKQKISA-N 434.349 5.348 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(NC(=O)OCc2ccccc2)c1 587914998 HLEHBRTXOCAIPK-UHFFFAOYSA-N 427.834 5.775 30 1 IKEF COc1cc(NCc2cc3cc(Cl)c(OCc4ccccn4)cc3nc2O)ccc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c1c(Cl)cccc1/N=C(\O)c1ccc(F)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 3021353 OYZMWTXKJCUMFL-ZIAGYGMSSA-N 438.952 5.090 30 1 IKEF COc1ccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1OC 22341072 CWCJJWBHQFIGHA-NLFFAJNJSA-N 438.483 6.044 30 1 IKEF biogenic C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27203043 AIIXYCDTEGICEE-XHLJSRCLSA-N 439.603 5.204 30 1 IKEF CSc1ccc(-c2ccccc2[C@H]2CCC(Cl)(Cl)C[C@@H]2C(=O)NCC#N)cc1 28569173 GLZDKRQTDOWMEO-UXHICEINSA-N 433.404 5.773 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 38852807 CMUZBFSAENLNRV-NBNXUQIRSA-N 438.740 8.789 30 1 IKEF C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 45494966 PRKRLDJHSWQHED-CLUHYBOGSA-N 426.685 7.124 30 1 IKEF CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](N(C)[C@H]1CCCc3ccccc31)C2 58538672 FRZRQGVRAANXRI-CVDCTZTESA-N 435.637 5.861 30 1 IKEF CCCCCCCCCCCCC/C=C/[C@H]1[C@@H](C(=O)OC)N1[S@@](=O)c1ccc(C)cc1 73403204 AZKUUQNZEQUQCQ-ULUCBMGBSA-N 447.685 6.501 30 1 IKEF C=C(C)CN(CC)c1nc(NCc2ccc(Cl)cc2)nc(Oc2ccc(OC)cc2)n1 82065888 SOJAZCHLCDFKSA-UHFFFAOYSA-N 439.947 5.340 30 1 IKEF Cc1ccc([C@H]2[C@@H]3CCC[C@H](C3=NOCc3ccccc3)[C@H](c3ccc(C)cc3)N2C)cc1 195340731 ZJOUKDVTIDMLID-BETQZWDCSA-N 438.615 7.020 30 1 IKEF COc1nc(C/C=C(/C)C/C(C)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 238768239 XOTNBTWLMWQADF-IMMYZCINSA-N 445.600 5.059 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)[C@H](C)OC 255222022 JXSXNLFBDRMAEX-BQIAKXSRSA-N 440.668 6.711 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 257412697 FBGUGCFBJJKKCK-GQTNJAIYSA-N 428.569 5.126 30 1 IKEF endogenous,in-man COc1cc(/C=C/c2nc3cc(C#N)cc(Br)c3[nH]2)ccc1Br 586975886 GRTIEOKCXFOSEF-HWKANZROSA-N 433.103 5.139 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(C)nc(C)cc2[nH]1 587958130 AQJNARUGROSORA-VAWYXSNFSA-N 439.732 9.325 30 1 IKEF CCC[C@H](C)CC[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@@]21C 2356340158 IPVJPIGLDCVUIQ-XGKBYCGCSA-N 442.728 7.738 30 1 IKEF C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)[C@H](O)CC[C@@H]4[C@@]3(C)CC[C@@]2(C)C1 2356549691 DUGUOZHQZXSOBI-IGGZQOSBSA-N 444.744 7.530 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 2788616 NFQXSZFEIROKRM-FHJRKMICSA-N 449.522 5.989 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1)C(=O)O 13557774 YDJRTXWNSWVXJC-DYIFSOBNSA-N 446.547 6.302 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)[C@@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 25994032 QPTWRYOQVNBAPE-VVOZXETNSA-N 430.673 5.951 30 1 IKEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1cccc2ccccc12 26401761 DJVGYSGUHKDBEY-XXCLASABSA-N 427.588 5.938 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@@H]2CC[C@@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]32C)OC1=O 28568473 NFEAURPDDCSCJD-JFRWMULHSA-N 426.597 5.025 30 1 IKEF CC(=O)N1c2ccncc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 40394325 HRUOWIZACMUIGZ-OAQYLSRUSA-N 430.335 5.551 30 1 IKEF CCN(CC#Cc1ccccc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 53259567 GZVZWBOHPHLQFU-UHFFFAOYSA-N 443.637 6.929 30 1 IKEF in-vitro C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 59588510 XWMMEBCFHUKHEX-NJBACESGSA-N 426.729 8.025 30 1 IKEF biogenic,in-vitro C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Cl 73390254 KUYXSJDFCIZWNF-UHFFFAOYSA-N 428.897 6.100 30 1 IKEF CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1 85967220 ZRSGGHWJPOEZQF-QORCZRPOSA-N 440.665 5.592 30 1 IKEF biogenic C(/C=C/c1ccccc1)=N/[C@@H]1Oc2ccccc2C[C@H]1c1noc(/C=C/c2ccccc2)n1 103190043 MNMVUPHPSGFSQJ-XPSYCTSMSA-N 433.511 6.069 30 1 IKEF C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C 238734198 OAICOSKBQLOMBW-SOHCERLJSA-N 430.673 5.496 30 1 IKEF O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1 299855068 CZDDMWZOGMIGCL-UHFFFAOYSA-N 427.500 5.339 30 1 IKEF N#Cc1cc(Br)c2[nH]c([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2c1 587151560 RPXYGSDTIQOKGJ-HXUWFJFHSA-N 440.247 5.644 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(c21)CCCC3(C)C 587406403 CBPYXCQGPVHUQY-HBIPHATFSA-N 443.543 5.012 30 1 IKEF CCCCCCCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587592547 AFIOHFNPZLQQTF-LEAFIULHSA-N 446.543 6.618 30 1 IKEF N#C[C@@H](c1ccccc1)[C@@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21 961318117 FQJPRQCYWCZOOA-ZCYQVOJMSA-N 429.361 5.678 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCSC(=S)N2CCCC2)cc1 1857575837 KBWIVIAIHTVWEA-LFYBBSHMSA-N 432.010 5.729 30 1 IKEF Fc1ccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1Cl 1857608229 VAKAZKQWWYVOFD-LJQANCHMSA-N 442.243 6.006 30 1 IKEF N#Cc1cc(F)cc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)[C@H](CC(=O)O)CCC3 1857757445 BYTFRALFAWUJMB-AWEZNQCLSA-N 430.401 5.614 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356579450 CORAIUAXWDSGOB-XSACDMERSA-N 428.657 6.620 30 1 IKEF C=C(C)CCC[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)C[C@@H](OC(C)=O)C1=CC(=O)O[C@@H]1O 2356768137 LUZPPGGVQBQOEH-BAPVIRRKSA-N 444.612 5.635 30 1 IKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@H]1[C@@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356780301 SCDUGZFHGHQTAA-AVTGEJSLSA-N 447.663 5.762 30 1 IKEF C=CCO[C@@H](CCc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968780 KPAXBIAZFPSKKK-LJAQVGFWSA-N 439.599 7.154 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C 38969299 IYPNVUPDQUKQBQ-HUSKFFIESA-N 440.712 7.514 30 1 IKEF C=C1CC[C@H]2[C@]3(C)C[C@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 40934794 SXNPXUJAUIINIU-ZZJUZBICSA-N 426.597 6.017 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43011544 SYKUDHLSTNLABG-INIZCTEOSA-N 445.840 5.275 30 1 IKEF CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 45324498 GAVJJSCEVDWWOA-UHFFFAOYSA-N 441.944 6.110 30 1 IKEF CCCCCCCCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C 71329842 IJUXMKSWUIMRBJ-UHFFFAOYSA-N 435.652 8.232 30 1 IKEF CCCCCCCCCCCCCCCCC/C=C/C(=O)/C=C/C[C@@H]1CC=CC(=O)O1 103254869 DBHSPZMQOHUTTD-IYHMSFCASA-N 430.673 8.191 30 1 IKEF N/C(=N\O)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1 141891831 WXHJAUZIAROSSZ-DEOSSOPVSA-N 443.632 5.128 30 1 IKEF CCCCCCCC/C=C\CCCCCCC/C=C\CCCCCCCCCCCC 169622583 KIQYQOLLELSYNU-ZOFZOHNUSA-N 432.821 11.891 30 1 IKEF N#CC[C@@]1(c2ccc(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327874 SAYKMTUPMUWFJP-GMAHTHKFSA-N 442.273 6.006 30 1 IKEF C=CCOC(=O)N[C@H]1CCc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1 587362335 HMXHIRLYLMOJLX-KRWDZBQOSA-N 428.488 5.426 30 1 IKEF CC(C)(C)OC(=O)n1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C#N)ccc21 587516984 YRLKPMIJUTXHGH-DEOSSOPVSA-N 442.515 5.881 30 1 IKEF CCCCCCCCCCCCCCc1cc2c(O)nc(O)nc2nc1-c1ccccc1 587560444 BQFNSYMXXOUHOA-UHFFFAOYSA-N 435.612 7.347 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587708687 ZCZDMHUBQHZIFO-HOGDKLEQSA-N 441.127 5.252 30 1 IKEF CCCCCCCC[C@]1(c2ccc(O)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962565519 HOXHRICBEBPARD-DCFHFQCYSA-N 425.613 6.280 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@@H]2CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O 1857747887 LMPCTOZUSBHCDD-RPYITFMVSA-N 426.685 7.124 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356537000 HCOOTBJPHHNRCV-BLHZZRCQSA-N 428.701 7.204 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C[C@@H]3CC[C@]12C)C(C)C 2356751553 RHRAEKUDRLUMRY-ZGXWJSFISA-N 446.716 6.111 30 1 IKEF CC(C)C1=NC/C(=N\OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28567964 JMNCREQOIQRSKF-MZJWZYIUSA-N 439.400 5.002 30 1 IKEF CCCCCCC[C@H](O/N=C/C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 43422809 NBODBIYJTMMJOG-QTPRHWQCSA-N 434.536 6.302 30 1 IKEF O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccccc2)cc1 64503495 APLHMQZSNGPRLM-FYJGNVAPSA-N 437.448 5.589 30 1 IKEF CC1(C)C[C@H](O)C[C@](C)(CNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)C1 82068862 NYXFZMTYJWFCBF-CUNXSJBXSA-N 442.563 5.797 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=CC1=O 85802439 HVAZFZFAAOHVMD-QMAWHTDNSA-N 448.691 8.883 30 1 IKEF COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C)CC3)c2C#N)cc1 95587642 KTHTWBHJGPLTMC-UHFFFAOYSA-N 430.577 5.552 30 1 IKEF CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C2/CC[C@H](C(C)(C)O)OC2=O)C1=O 139315715 TUABVOVSYMCRNZ-ZSEWBIEBSA-N 440.580 5.257 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC 169663322 JZVZOANCEJLALY-HENWRBBKSA-N 444.656 6.477 30 1 IKEF CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Sc2nc3ccccc3[nH]2)c1 204758030 CDQHQPMNSRRDJP-HSZRJFAPSA-N 440.572 6.169 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)C=CC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 238737533 DDWURXQKPKEHSA-FAKJQIDCSA-N 428.613 6.164 30 1 IKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(O)c(OC)c1 299823057 JTEZLLMSYQSPOA-UGTVIDERSA-N 445.644 7.009 30 1 IKEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(Br)cc4C)[C@@H]3CC[C@@]2(C)C=CC1=O 473114653 OFDOQPPUXPVXKG-RDAXPCIFSA-N 447.394 5.263 30 1 IKEF CCCCCCCCOc1cc2nc([C@H](O)C3CCOCC3)[nH]c2cc1Br 586914143 UNGNZXDDKGCXOP-HXUWFJFHSA-N 439.394 5.525 30 1 IKEF C=CCc1cccc2nc(CCn3c(-c4ccc(F)cc4)cc(C(=O)OCC)c3C)[nH]c12 587165681 JBBBPSKTBRPRHD-UHFFFAOYSA-N 431.511 5.627 30 1 IKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](c3cc4c5c(cccc5n3)CC4)CC[C@H]12 587215750 ULQUMONLZZEPCT-NJXKXRJGSA-N 425.616 6.949 30 1 IKEF C[C@]1(/C(Cl)=N/Nc2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587498598 OTYHRRAXXTUXJH-VUSVCRIZSA-N 447.760 5.716 30 1 IKEF O=C(c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587626787 ZWASHENTDOWCRW-UHFFFAOYSA-N 425.250 6.618 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(SC2CN(C(=O)OC(C)(C)C)C2)c1 587919343 KYNUMLPNCZDSAP-UHFFFAOYSA-N 429.969 5.460 30 1 IKEF CCCCC(=O)c1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cn1CC 1772641815 ZSCTZYHWDTVKNN-UHFFFAOYSA-N 449.679 7.198 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C=O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 2356307749 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C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC(=O)[C@@H]2CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)CC[C@@H](C)C(C)C 39182385 OAXZFWYEXPJYGH-OSZKIZGISA-N 444.700 6.773 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(=O)C(OC)=C1OC 43366352 IZUDEQLORYTJRY-SFTDATJTSA-N 444.678 5.992 30 1 IKEF C#CCC1(c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)CCCCC1 586877681 KEVPFGKSLDJJFW-UHFFFAOYSA-N 425.454 6.059 30 1 IKEF CCCCCCCCCCc1c(-c2ccc3cc(N(C)C)ccc3c2)[nH]c2cccc(F)c12 587635569 NLXFSVUFNWQRDU-UHFFFAOYSA-N 444.638 8.876 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CNc1ccccc1 587893482 VMRRIHXRYDIANF-UHFFFAOYSA-N 441.333 5.455 30 1 IKEF CC(=O)c1ccc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897849 XSJNSQZNXSUJLD-UHFFFAOYSA-N 442.367 5.635 30 1 IKEF CCCCCC[C@@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857584349 ZQMWHUVDJXZQSY-QLWQCTKDSA-N 448.629 6.421 30 1 IKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]21C 2356552161 GNYTVUIWRDTSAZ-PPRDFSMXSA-N 442.684 6.335 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606752 CTSXUIWIOTUWDC-NYMRCPJMSA-N 442.728 6.996 30 1 IKEF C=C[C@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356803399 XBEIOGXKJJXVPM-QTJYLBTNSA-N 426.729 8.191 30 1 IKEF CCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 85568658 APAADSBWDKGDLJ-UHFFFAOYSA-N 444.656 8.235 30 1 IKEF biogenic Cc1ccc(C(=O)c2cc(Cl)ccc2Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1 96923770 JXKUFBCFMDIKPX-UHFFFAOYSA-N 440.890 6.077 30 1 IKEF C#C[C@@H](O)/C=C\CCCCCCCCC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C 238744323 XFALGIQXDHGEPT-ONMXOKCYSA-N 440.712 7.665 30 1 IKEF CCOc1ccccc1N=C1C(O)=C(OC)C(=Nc2ccccc2OCC)C(O)=C1OC 254012992 NCJHOQXFJDQDBS-UHFFFAOYSA-N 438.480 5.175 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255219531 IHQZUBUAENZBME-WXLZJUJGSA-N 444.700 6.319 30 1 IKEF CCCCCCCCOc1cc2nc([C@H](O)c3cccc(O)c3)[nH]c2cc1Br 586890685 LNRKQGBDBZCAFW-OAQYLSRUSA-N 447.373 5.852 30 1 IKEF FC(F)(F)Sc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910858 SXHCRKXIVFADOI-FQEVSTJZSA-N 426.504 5.824 30 1 IKEF C=CCc1cccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587110827 DEYBXKFCIQFXEA-UHFFFAOYSA-N 446.394 7.663 30 1 IKEF C=CCOc1c(CC=C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587597671 RIUMTZMOQDNEKS-HOFKKMOUSA-N 444.483 5.397 30 1 IKEF COC(=O)C(=O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626528 SVNHJKGVBLBYKC-UHFFFAOYSA-N 433.279 5.367 30 1 IKEF O=C(c1c(-c2cccs2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)C(F)(F)C(F)(F)F 587630289 XWTMDHUXPSSBHH-UHFFFAOYSA-N 447.734 6.705 30 1 IKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)F 587633760 LICGHXNTVXIPJJ-UHFFFAOYSA-N 449.166 5.977 30 1 IKEF COc1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1C(F)(F)F 963189400 CRHCCBFTTQRAAE-ZCYQVOJMSA-N 436.477 6.100 30 1 IKEF COC(=O)c1cc([C@@]2(CC(C)C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c[nH]1 963190357 MXAFODYXBMIODC-BDYUSTAISA-N 427.548 5.214 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)O)[C@@H]1CCN 2356446094 YAXGIBQUYKSCLN-CWTOASCOSA-N 427.673 7.008 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356637449 SHDLDZAFCBVGKJ-YJWKIKHSSA-N 440.712 7.348 30 1 IKEF CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 2356802200 RYFQZHYAHJJUID-AFLILPHQSA-N 442.684 5.737 30 1 IKEF Clc1ccccc1C=Nc1cc2c(cc1C=Cc1ccccc1)C[C@H](c1ccccc1)N2 2356839699 LXELOHAFCYYCOU-MUUNZHRXSA-N 434.970 7.970 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3)C(C)C 4095753 MMNYKQIDRZNIKT-AUCMXNRHSA-N 426.729 8.335 30 1 IKEF in-vitro C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29485736 QPTWRYOQVNBAPE-NTXUWRCQSA-N 430.673 5.951 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)CC 137557577 OWMULTHDCROMGL-CMZGQUJUSA-N 426.729 8.335 30 1 IKEF C=C(C)[C@@H]1CC[C@@]23O[C@@]2(CC[C@]2(C)[C@@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@@]32C)[C@@]1(C)O 144593907 MOSMFUDZBAPMRN-VTYZJJJKSA-N 428.613 5.346 30 1 IKEF C=C(c1cc(O)c(C)c(OC(=O)/C(C)=C\C)c1O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C 238755181 XUBMZAWDQXOIGJ-DOVREZPQSA-N 428.525 5.525 30 1 IKEF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 255277238 WNCDXWLLIJDSNA-ZFZPKPCHSA-N 446.672 5.044 30 1 IKEF Cc1onc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)c1COc1ccc(Cl)cc1 587076854 XFYXPGSKIQEBFG-UHFFFAOYSA-N 432.789 5.649 30 1 IKEF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587093955 VVEBXJRGHHFBDD-UHFFFAOYSA-N 432.673 6.940 30 1 IKEF CCCCCCCCCCCCc1cc2c(O)nc(O)nc2nc1CCCC(=O)OC 587559004 DKGVFKPYTNLMGU-UHFFFAOYSA-N 431.577 5.395 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603701 QYRAPNSJBZLBOY-AHWVRZQESA-N 438.608 7.814 30 1 IKEF O=C(c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587626754 ZTJVSLPJXZJYAA-UHFFFAOYSA-N 443.240 6.757 30 1 IKEF CCOc1ccc(C(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2Cl)cc1 587902067 IAVHXVKSDPRYGK-UHFFFAOYSA-N 425.311 6.032 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(OCCCn2ccnc2)c1 963190301 FEYLVFFUUJVPNT-FQLXRVMXSA-N 448.570 5.565 30 1 IKEF N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1noc2ccccc12 1772618666 RIWCFEQJXMUIRQ-UVHMKAGCSA-N 426.276 5.040 30 1 IKEF C/C(=N\N=c1\scc(-c2ccccc2)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1 1857631906 ORNNSXSIIWGRNB-HKGWMZNFSA-N 438.383 6.838 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2cccc([N+](=O)[O-])c21 1857636208 OEXXYJUTUVEKOB-UHFFFAOYSA-N 443.588 5.639 30 1 IKEF CCCCCCC=CCCC[C@H](CNC)[C@H](CCN)[C@@H](CCc1ccccc1)CC(=O)O 2356296934 OOROVXULOZWVFP-OYUWMTPXSA-N 444.704 6.208 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356339439 MNWRKGZVAPTSBI-RRJAOVJBSA-N 426.685 7.268 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356625018 XHDGWDKXAGPPLU-BMLKLSOBSA-N 430.673 5.737 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356646742 NVGWEOCSOMJZPE-HAGBMFOESA-N 426.729 8.026 30 1 IKEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@@H](O)C1)N(CCc1ccc(O)cc1)C3=O)C2(C)C 13385171 UVTWWFUHWIXLFC-UMXIMWEHSA-N 435.608 5.316 30 1 IKEF biogenic CC(C)=CCC/C(C)=C/CCN1NN/C(=N/C(=O)Nc2c(C(C)C)cccc2C(C)C)N1 27436957 VUAXIKJRSOWNQK-DEDYPNTBSA-N 440.636 5.734 30 1 IKEF C/C(=N\OC(=O)C(C)(C)C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 38151563 SICBSBPRWDMVNH-WGOQTCKBSA-N 429.557 6.184 30 1 IKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCCCC)C=C1 43284956 HMURELGMFZIZNM-FLFQWRMESA-N 435.656 8.461 30 1 IKEF N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@H]4CC[C@@H]5CCCC[C@@H]5C4)cc3)nc2c1 66112528 RNDUTQGBXOLVIB-DWLFOUALSA-N 429.520 5.680 30 1 IKEF CC(C)C1=CC2=CC=C3[C@@](C)(COC(=O)c4ccc(O)cc4)CCC[C@@]3(C)C2=C(O)C1=O 85967937 HPEFOINJABTGSR-KAYWLYCHSA-N 434.532 5.589 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)O 86000451 XAAKDEWWCWOBJC-PMERELPUSA-N 438.825 10.920 30 1 IKEF biogenic CC(C)C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 136454123 RZWRLBVGWQAKNS-OZXBVAIKSA-N 440.712 7.226 30 1 IKEF C=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H]1C(=C)CC[C@@H](C)C1(C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 238739403 XXQORUYLYHOQDQ-RFTWMDBBSA-N 438.784 10.499 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257456755 JPHQHMIHQIQPHJ-UREBYKSYSA-N 428.745 8.271 30 1 IKEF endogenous,in-man CCCCCCCCc1c2[n+](cc3c4c(ccc13)OCO4)CCc1cc3c(cc1-2)OCO3 299822773 COTBYUFUUPLORG-UHFFFAOYSA-N 432.540 5.711 30 1 IKEF C=CCc1cccc2nc(C(C)(C)c3csc(-c4c(Cl)cccc4Cl)n3)[nH]c12 587018692 KXNWCIOSORTSSR-UHFFFAOYSA-N 428.388 7.048 30 1 IKEF C[C@H](c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccccc1C(F)(F)F 587098704 SNJYZQIKCHGYDF-QMMMGPOBSA-N 426.282 6.771 30 1 IKEF Fc1c(F)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c(F)c1S 587134579 NCZUIAIAZVTRKD-UHFFFAOYSA-N 434.258 6.113 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279943 VMQMRUVFUVPZGR-UHFFFAOYSA-N 429.601 8.785 30 1 IKEF CCCCCCCCC1(CCCCCCCC)CC(=O)c2ccc(O)c(CCC)c2O1 587488654 JVFQEIRLTCVNTJ-UHFFFAOYSA-N 430.673 8.550 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587545894 PYSOVXCRQSNMTI-NZQKXSOJSA-N 438.863 5.322 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(Br)c2)N1 587683708 WVULIHNBCPQXOR-VOJFVSQTSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587699925 YXWVPUSRJZDYLW-IIUVHNRUSA-N 431.132 5.453 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)c(Br)c1 587875667 ZCLDNXJTRVQBAH-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(=O)CCC)CC[C@@H]1OC(C)=O 2356306933 LDKXFFLNFSVXJW-XVQRPEOYSA-N 432.601 5.382 30 1 IKEF CCCCCCCC[C@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1cccc(C#N)c1 2356365897 UTCCRDXVXNYQOB-HXUWFJFHSA-N 426.605 5.132 30 1 IKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]1CC1=C(O)[C@H](CC=C(C)C)C(=O)C(C(=O)CCCC)=C1O 2356401077 SFOXSBARUZLVBA-HJXOOYGYSA-N 430.585 5.669 30 1 IKEF CCO[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 2356734336 HEAAUDFSVSNHTF-JTRDFEMLSA-N 436.592 5.701 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29250380 ZSRZLHUUFCGCDW-PHCOFPBMSA-N 442.684 6.261 30 1 IKEF C=C(C)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 33831008 MPFMZABILBNGEL-QNTVEKJCSA-N 440.712 7.754 30 1 IKEF CCCCCCCCCCCCCCCCCC[P@@](=O)(OC)OCc1ccccc1 43226482 FPEVOASLBYUGBW-SSEXGKCCSA-N 438.633 9.304 30 1 IKEF CCCCCCCCCCCCOC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C 43815270 PMAAGQWKTHBQBV-UHFFFAOYSA-N 449.701 8.793 30 1 IKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)c2O)O1 95592246 DFTSJFJZXRZHQK-HJKZNEBBSA-N 443.370 7.506 30 1 IKEF CCCCCCCCCCCCCCCC[C@]1(C)SC(O)=C(Cc2ccccc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c2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587767061 QBVMNCVEZMWDCD-MWTRTKDXSA-N 442.376 5.270 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccnc(OC)c2[nH]1 587958485 GALDKKJMBLGNAR-ZHACJKMWSA-N 441.704 8.717 30 1 IKEF COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1 653836197 AZATXQMZEYYVSP-FMIVXFBMSA-N 441.487 5.295 30 1 IKEF C=CCOc1c(Br)cc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1OC 963091759 ACXSLYJGUOQKKM-HRAATJIYSA-N 432.333 5.272 30 1 IKEF Cc1nn(-c2ccccn2)c(Cl)c1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc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c2ccc(O)c(c2)CC2=C(C)CC[C@H]12 2356709293 XHVNCHKVWKNRKD-MBPYSEENSA-N 440.580 5.245 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356712193 TVWBOTVGZBFZMO-SBQHEFAXSA-N 428.701 6.607 30 1 IKEF C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21CO)C(C)C 2356807117 WDUCGVVUWZHQBK-JEPZXVLISA-N 430.673 5.498 30 1 IKEF Cc1cc(-c2ccccc2)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br 13794670 KNZLMAKWLCBTLO-UHFFFAOYSA-N 430.349 6.759 30 1 IKEF CCCCc1cccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)c1 45338533 SARCXQPFDLCCLT-LMVJEOCVSA-N 438.568 5.836 30 1 IKEF N#CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCc1ccc(C=O)[nH]1 49034136 WJIQLDNTQYSZMR-HWXFIQLYSA-N 438.700 9.027 30 1 IKEF CCCCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1 59402094 ZRSGGHWJPOEZQF-OJJQZRKESA-N 440.665 5.592 30 1 IKEF biogenic Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1cc(Br)cc(Br)c1O 95594349 VRPYJVLDLUOYIW-ZVBGSRNCSA-N 441.163 5.979 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6CC=CC(=O)[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]1(C)C2 238735036 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VGCRGHOSITVYFB-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF COC(=O)c1cc2nc[nH]c2c(F)c1Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587917697 OPLBHABXIYZXIF-UHFFFAOYSA-N 449.869 5.294 30 1 IKEF COc1cccc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1 653833281 ZETIIRDYSPAIOH-KPKJPENVSA-N 441.487 5.295 30 1 IKEF C[C@H](CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857553803 SCCSQKORDRUVNW-LLVKDONJSA-N 432.389 5.963 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)(C)[C@@]2(C=CC(C)=O)O[C@@]2(C)C1 2356398651 YKFINIJXJPTKCG-DURWQBQJSA-N 434.661 7.092 30 1 IKEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 2356653341 CBIUHPWNXBUXBG-SHQCIBLASA-N 426.597 6.134 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356673158 GUXVQBOMRFNXAD-QDCSYJRVSA-N 438.608 5.169 30 1 IKEF COc1ccc([C@@H]2CC(=O)C(c3ccc(Br)cc3)=CN2Cc2ccccc2)cc1 199716438 MELPAJMCFRRFFO-DEOSSOPVSA-N 448.360 6.015 30 3 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(OC)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O 28372600 WXDWSNTVDAJCPL-PZMFUHBFSA-N 445.556 5.667 30 1 IKEF CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCCC1 36349486 IRJDEOCYFCJPBU-UHFFFAOYSA-N 433.633 7.132 30 1 IKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)CC[C@H]1C 70454949 VLFUANNVMXKBPF-QUMVNEPESA-N 440.712 7.204 30 1 IKEF biogenic,in-vitro C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587764222 CGCHJLBGRWBOLV-MWTRTKDXSA-N 442.376 5.270 30 1 IKEF COc1ccc(C2=Cc3ccc(F)cc3[C@H](CC(=O)[C@H](C)O)N2c2ccc(C#N)cc2)cc1 653801340 SDOPICGOSDDNSF-QLXKLKPCSA-N 442.490 5.105 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(Cl)cc4)[C@@H]2CC[C@]1(O)C3 1772617162 YHOJJATVJIRWSV-MANNIYNOSA-N 443.031 6.298 30 1 IKEF C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356429324 RGXILLPTQFRUJD-BSNUKIIJSA-N 428.657 5.274 30 1 IKEF C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356495873 IUKHRGYJJZRAQW-UIZLTKRASA-N 440.712 7.348 30 1 IKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356770468 SPNKMBYYYRRZPV-BSYJHYDWSA-N 442.728 7.594 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CC[C@@H]1C(=O)CC[C@@H]2C(=C)[C@H](O)CC[C@@]21C)C(C)C 2356789323 DDDRDZCKUFTYQC-HWSUNCKOSA-N 442.684 6.693 30 1 IKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccccc1Br 13558012 DMMQTLBLUKOVDU-LJQANCHMSA-N 444.306 5.166 30 1 IKEF O=C1/C(=C/c2c(F)cccc2C(F)(F)F)CCC/C1=C\c1c(F)cccc1C(F)(F)F 66263418 AFIKPNKAMUTPTF-DCIPZJNNSA-N 446.337 7.222 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(O[C@H]2CCCc3nc(-c4ccc(C)cc4)sc32)cc1 71334578 RDGSLINMZIQBIF-OFNKIYASSA-N 431.557 6.157 30 1 IKEF C/C(=N\OCCN1CCCC1)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1 72109827 FYGOBSPQJOZIEQ-STBIYBPSSA-N 448.954 6.214 30 1 IKEF Cc1cc(Oc2ccc(/C=N\Nc3nc4ccc(Cl)cc4s3)cc2)ccc1Cl 82151533 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Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CC#N)C[C@H](C)C(C)(C)C 963903710 FBANFPKFPPAFKU-QRRVGDGBSA-N 442.600 5.813 30 1 IKEF CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(O)nc4cc(C#N)ccc43)CC2)[C@H]1c1ccc(F)cc1 1772649886 IZIJRZCRAOMVFQ-IPJJNNNSSA-N 448.498 5.208 30 1 IKEF CCCCCCCCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1 1857575971 OGUZUXYUXWSQBX-UHFFFAOYSA-N 440.676 6.555 30 1 IKEF C=C(C)CC=C[C@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356495891 JKNUAJLRQVKBPW-XMODXQPJSA-N 436.680 6.902 30 1 IKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](OC)[C@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356549773 KJRINKQJNNYAGP-IPWYCFAMSA-N 445.600 5.323 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12 2356638838 SWXIPZXTCYKJSD-BIRRXDFYSA-N 438.696 6.981 30 1 IKEF CCO[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@H]2CC[C@@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 2356734338 HEAAUDFSVSNHTF-TYCMTCIRSA-N 436.592 5.701 30 1 IKEF C=C(C)CN(CC)c1nc(N[C@@H]2CCc3ccccc32)nc(Oc2ccc(OC)cc2)n1 82066475 AKKVPEKNJUOOEQ-JOCHJYFZSA-N 431.540 5.174 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1nc(-c2ccc(OC(C)C)c(C#N)c2)ns1 84690098 LOHBZDNRNNCIQZ-UHFFFAOYSA-N 435.549 5.501 30 1 IKEF CCCCCCCCCCCC[C@]1(C)Cc2cc3c(cc2O1)OC[C@@H]1c2ccccc2O[C@H]31 85659667 PRWGICJLJGNZQN-WKNQFTJWSA-N 448.647 8.301 30 1 IKEF biogenic CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@H](O)CCC2CCCCC2)[C@]13C(=O)O 101350233 LQUKWTCDEQXJKA-MNOMFXDCSA-N 442.640 5.632 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)CCCCCCCCCCC 103202873 ATDFLKOYVBKJPK-QSHIICSYSA-N 432.645 6.763 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCC 136817932 IHFOKUGZVRWBAV-FIRIVFDPSA-N 436.853 12.051 30 1 IKEF C=C1CC([C@]2(CCCCC3OCCO3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1 587828881 APTIEBFRGUWNII-NYHFZMIOSA-N 438.381 5.217 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c2cccnc12 587891378 BDQHMRIWUVTSSQ-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF COc1ccc2c(c1OC)[C@](C)([C@@](C#N)(Cc1ccccc1)c1ccccc1)N(C)[C@@H](C)C2 962619640 FPFWKCUAWRDZHG-HUXLMHJOSA-N 440.587 5.500 30 1 IKEF CC(C)c1cc2c(cc1C(=NO)C1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 1772643992 KKIQEMLQYMTLIC-XSBVVTFOSA-N 425.613 6.664 30 1 IKEF C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356303533 XTCFYHGQQPCUJI-NRZQDWNFSA-N 444.744 7.386 30 1 IKEF CC(C)[C@@H]1CC[C@@H]([C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H](O)O1 2356307304 RKSNYXVKBHRWAW-OLROJSRXSA-N 430.629 5.019 30 1 IKEF CC1=C[C@@H]2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C 2356346285 NQXSTPNIDYJOBI-RCVSJEIXSA-N 448.603 5.526 30 1 IKEF COC(=O)[C@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356413054 LTTLIRHGLXHJJP-FRIBNBALSA-N 428.657 6.606 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]21 2356473516 HTNJIJNQTWONSZ-FOVSDPDQSA-N 428.701 6.606 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@H]3[C@@H]12 2356489392 WCIMQPOTZUMZML-KTQVUGEDSA-N 442.684 6.699 30 1 IKEF O/C(CSc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1)=N\C1CCCC1 2950878 SVQGRYQEBLPHDL-UHFFFAOYSA-N 426.492 5.475 30 1 IKEF CN(C)CC[C@H](CNC(=O)Nc1ccc(F)cc1)c1ccc(-c2cccc(C#N)c2)cc1 28116311 BMDHZRHPQPUCQS-HSZRJFAPSA-N 430.527 5.221 30 1 IKEF C[C@@H](O[C@@H]1CN(C=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 28961389 HPCQUEPOWDHXQR-ZUSMLRIVSA-N 449.366 5.565 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4nnn[nH]4)ccc32)cc1 36310679 MQXCQRXNCXHPDG-UHFFFAOYSA-N 445.567 5.373 30 1 IKEF C=C1C(=O)[C@H](C[C@@H]2C(=O)C[C@H]3[C@@H]4CC[C@H](C)[C@]23CC4(C)C)[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C 36402998 WYBSXJBCCDNLRE-BNRYJZQMSA-N 436.680 6.878 30 1 IKEF C#CC1=CC[C@@H](N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 40413632 GOPCNWYYZCPBLJ-MUUNZHRXSA-N 438.619 6.216 30 1 IKEF in-vitro CCCCCCCCCCCCCCCCOC[C@@H](COCCCC[N+](C)(C)C)OC 42784618 UOYPPZNKMNMHAX-MHZLTWQESA-N 444.765 7.002 30 1 IKEF N#Cc1ccccc1C[C@@]1(c2ccc(Br)cc2)c2ccccc2-c2nccn21 72110389 PKEMSKLKHIQVFO-XMMPIXPASA-N 426.317 5.532 30 1 IKEF COc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 103282990 NCQPDJJCFQMSAY-MKPDMIMOSA-N 430.548 5.785 30 1 IKEF C=C(CC/C=C(/C)CC/C=C(\CCC=C(C)C)C(=O)O)[C@H](O)CC1=CC(=O)C=C(C)C1=O 238786084 YVIDBLJNDNIELA-WIVSLDJVSA-N 440.580 5.582 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3 257785068 ZNGUCFLTOCTQKJ-DAXOPTEYSA-N 426.729 8.335 30 1 IKEF endogenous,in-man CC1=C(CCON=C(c2ccccc2)c2cccnc2)c2cccc(OCC(=O)O)c2CC1 261179654 VSVQEQDGOFPGAT-UHFFFAOYSA-N 442.515 5.124 30 1 IKEF in-vitro CCCCCCCCOC(=O)Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362402 GVPUPRCHAQCQPM-UHFFFAOYSA-N 445.559 7.103 30 1 IKEF CCOC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625843 KRALAJJJGIBOCO-UHFFFAOYSA-N 443.212 6.036 30 1 IKEF C=C(C)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587799647 BRRKHIRFPCCPIK-FPTDNZKUSA-N 434.349 5.565 30 1 IKEF CCCCc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883283 DUPHAYRXSOOEDF-UHFFFAOYSA-N 442.346 5.096 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 587906909 YQVZVUGHIROEQJ-UHFFFAOYSA-N 427.887 5.970 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(NC(=O)OCc3ccccc3)cn2c1 587912106 ARQQDEHHGFOWCJ-UHFFFAOYSA-N 431.879 5.145 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(Cl)cc2[nH]1 587962566 FZQMVDQFGUOZQS-IMFOHGGOSA-N 441.059 7.461 30 1 IKEF Cc1ccc([C@@]2(CC(C)(C)C(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963183807 BPJZMUCHUOWFFA-WNJJXGMVSA-N 438.571 5.863 30 1 IKEF CC1=C(C(=O)Nc2ccccc2C)[C@H](c2csc3ccccc23)C2=C(CCCC2=O)N1 1857574846 BGRZUHOAWVKGNV-DEOSSOPVSA-N 428.557 5.816 30 1 IKEF COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1 1857621669 OLQBEZIUIOSKNH-UHFFFAOYSA-N 434.488 5.153 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCCc1ccc(O)c(O)c1 1857650954 YFQLYWVWAAHWCE-KTKRTIGZSA-N 431.661 7.184 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@@H](O)C[C@]213 2356331867 SQAJVCGWBQZBLM-FAJANQJPSA-N 442.640 5.473 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356428899 BNMQFLIJHYMYTJ-JNBQELTESA-N 430.673 5.496 30 1 IKEF C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1C=C(C)c1cc2cc(OC)c(OC)cc2o1 2356478146 USCYBQBTVKJJMP-SIBVEZHUSA-N 434.488 5.882 30 1 IKEF CC(C)C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356488571 RZWRLBVGWQAKNS-JYUXLHNSSA-N 440.712 7.226 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 2356596815 QFUDFDUDEXELJE-GGZQWTKMSA-N 442.728 7.306 30 1 IKEF CC(C)=C[C@H](O)C/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O 14691497 OZNBGGKJHMIWEF-SFLWHZLTSA-N 426.597 6.244 30 1 IKEF O=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2[nH]ccc21 28817991 IKQLAHQOYROMRR-UHFFFAOYSA-N 432.353 6.497 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)[C@@H](C)CC[C@@H]12 33917167 NXAIHHHELDCRMP-OSKNTZMDSA-N 446.628 5.837 30 1 IKEF CCCCCCCCCCOc1ccc(CC(=O)c2c(C(=O)O)n(C)c3ccccc23)cc1 38158702 UDOAEWYITYDTLN-UHFFFAOYSA-N 449.591 6.821 30 1 IKEF CCCCCCC[C@@H](O/N=C/C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 43422810 NBODBIYJTMMJOG-RPUKTSEFSA-N 434.536 6.302 30 1 IKEF CC(C)CCCC#CC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 101360221 TVUDVNZBUWIGDT-SEGANXMNSA-N 438.608 5.310 30 1 IKEF CCCCCCCC[Si](CCCC)(CCCC)CCCCCCCC(=O)NCCO 473095780 XSPHIQWFBVMLCW-UHFFFAOYSA-N 441.817 7.845 30 1 IKEF Cc1cc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587058559 GKUCQPMROPGAHF-UHFFFAOYSA-N 447.329 5.818 30 1 IKEF COc1ccc([C@H](C#N)[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1 587697785 UJFMENYSGPDMQQ-MGZSFGTLSA-N 437.740 5.307 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587795774 RNPJEUOMRRSWQD-XDHUDOTRSA-N 448.420 6.735 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C 587824195 VLGBGXRSABNXBT-ZAMGYDSWSA-N 434.393 5.845 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccsc2-c2ccc(C#N)cc2)N1 587841713 CCSDMOOCKNEYNX-MPBGBICISA-N 427.342 5.812 30 1 IKEF CCCCCCCCCCCCCCCC(=O)n1nc(-c2cccc(F)c2)cc1OCC 587870998 WRPYWNCOJWLFKL-UHFFFAOYSA-N 444.635 8.209 30 1 IKEF CN(C)c1ccc(C[C@@H](c2nc3ccccc3[nH]2)c2nc(-c3ccc(C#N)cc3)cs2)cc1 587921737 VUGDQFTUCQDTGR-QFIPXVFZSA-N 449.583 5.999 30 1 IKEF Cc1ccc([C@]2(CC3OCCO3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)c1 963190982 GKQUQRLTIIFVSO-LMSSTIIKSA-N 438.571 5.433 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@H](n3ccnn3)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857560070 YOJSFMILWNIZRW-XEVVZDEMSA-N 437.631 7.757 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(C)C 2356648588 IULLRLIZPZAIAB-VDZHVYAXSA-N 428.701 7.204 30 1 IKEF C=CC[C@@H](c1cn(C(=O)OCC)c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 28646657 AYWDLLQWPVCOID-MHZLTWQESA-N 438.571 6.966 30 1 IKEF CCc1c([C@@H](C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(C#N)cc2)[nH]c1=O 28862990 HUGILHWBPILREC-NFAHFFEMSA-N 437.515 5.439 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)n(C)c2ccccc12 38158697 LLUAEQZGMCMJTM-UHFFFAOYSA-N 441.656 8.321 30 1 IKEF CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-] 43815678 ZEJVJQHSHBACMW-OAQYLSRUSA-N 445.516 5.314 30 1 IKEF CC[C@H](C)Nc1ncc(C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc(C#N)cc2)n1 105181021 SZRYSIAXZMAJBA-ZHDBJLHOSA-N 431.584 5.026 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](CC(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 118922669 GODXGULNSXIFDG-KPLPBXNQSA-N 442.684 7.298 30 1 IKEF CCCCCCCCCCCCN1C=C/C(=C/C=C2\C=Nc3ccccc32)c2ccccc21 377840465 QBGDRSUZERVYSY-QRNPONQASA-N 438.659 9.124 30 1 IKEF C=Cc1ccc(-c2nc3cc(Br)c(OCCCCCCCC)cc3[nH]2)cc1 586882044 RQNXFHSFVBTFGI-UHFFFAOYSA-N 427.386 7.375 30 1 IKEF CCc1cccc2c([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c[nH]c12 587343565 CRRPLSNBCRINAP-RPLLCQBOSA-N 440.474 5.743 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@@H](C#N)c1nc3ccccc3s1)O2 587413680 IPALEZNFVITFNL-BVZFJXPGSA-N 425.513 5.355 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587743252 CSOKOAFEFXVOQI-QMHKHESXSA-N 433.409 6.309 30 1 IKEF COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2cc1C 587964643 FDZJEAXATDVGAV-UCBFMKAXSA-N 436.640 6.817 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCC#N)(c2c(F)cc(C(F)(F)F)cc2F)N1 962949839 RONWQJYBXAUCOV-JLCFBVMHSA-N 433.424 5.937 30 1 IKEF N#Cc1ccc([C@]2(c3cccc(CN4CCC4)c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963092917 BAZGTSRFACSLDL-PXJZQJOASA-N 437.562 5.215 30 1 IKEF CC[C@]1(Cc2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189345 CMVFLTVUAWJWFF-FTJBHMTQSA-N 435.398 6.964 30 1 IKEF CCCCCCCCc1ccc(O)c([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237297 XKMJXLBHFLABHD-AZGAKELHSA-N 432.564 5.532 30 1 IKEF 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PIJNIZLTVZMAMP-UHFFFAOYSA-N 437.589 5.071 30 1 IKEF C#CCN1CC[C@@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 34778457 CXODDMPTSZWDLX-VEXUSMLFSA-N 435.583 5.867 30 1 IKEF CCCCCCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 49761857 WOFCSDDMWYVYFX-HSZRJFAPSA-N 430.633 5.366 30 1 IKEF CCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N\O)cc1 66066250 RLXZDZQLYPAAMB-VYIQYICTSA-N 436.552 6.152 30 1 IKEF COc1cccc([C@](O)(C2CCCC2)C2CCN(CCCOc3ccc(C#N)cc3)CC2)c1 223023999 QLHHVJVMOWVNAW-NDEPHWFRSA-N 448.607 5.126 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cccc(Br)c12 587889375 YTTDRZLTXMVAIL-UHFFFAOYSA-N 447.159 5.620 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccccc1F 587894296 XRPVKOLINMCIJN-UHFFFAOYSA-N 428.290 5.635 30 1 IKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](C=C(C(F)(F)F)C(F)(F)F)N1 963172698 DNRWYTWVGFWAGE-ZJUUUORDSA-N 441.677 5.050 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccccc1C#N)c1ccccc1CN1CC=CC1 963241224 MSTYAXFGZOXHIL-QXNWPYRLSA-N 447.626 5.879 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@@]2(CC#N)c1cc(C)n(CCc2ccccc2)c1C 963256540 DHLAEOOMRIVSDK-SANMLTNESA-N 433.983 5.313 30 1 IKEF Nc1c(F)c(NCc2ccc(C(F)(F)F)cc2F)c(F)c(F)c1NC(=O)OC1CC1 1857548135 NRBYODDCELIBAM-UHFFFAOYSA-N 437.315 5.167 30 1 IKEF CC(=O)C=C1O[C@]2(C)CC[C@H]3[C@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]3(C)[C@H]2CC1=O 2356391531 ZVXZSCMKLHUURH-YWGSGJROSA-N 444.612 5.408 30 1 IKEF C=C(CCC(=O)C(C)C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356669563 HBVWCDMEVXNDEQ-LVJLGLGVSA-N 438.696 7.556 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C(=CC(=O)O[C@@]3(C)CCC=CC3=O)C(=O)CC[C@@]21C 2356759877 HHOHGMGBNVADCJ-BDEUPVPBSA-N 440.624 6.014 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CC[C@@]12O 2356788759 CKFFPLRELSUIHH-DYBXFBKNSA-N 444.700 6.031 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)P(=O)(O)O 38153235 XZTCVMGTFXITNZ-KTKRTIGZSA-N 433.595 6.035 30 1 IKEF Clc1cccc(CO/N=C2/c3cccc(Br)c3CC[C@H]2Cn2ccnc2)c1 40918039 WBKWECCRTHPSCY-WDGPBFJASA-N 444.760 5.483 30 1 IKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCO)cc1 43411650 ZHPFTVOZCVHVQX-OCOZRVBESA-N 446.672 7.486 30 1 IKEF CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21 45356078 YUNGHULYKDVTOC-JJQUOXMWSA-N 446.978 5.531 30 1 IKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C 73310692 PTRVIOOYBSCOSA-UHFFFAOYSA-N 427.569 7.308 30 1 IKEF O=C1C2=C(C(=O)c3ccccc31)[C@@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2 102869198 AAPYABDDRJQDDE-XNMGPUDCSA-N 436.488 5.732 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC 104085559 OKQRMTLLZHTISP-YCEXQVNISA-N 439.602 6.153 30 1 IKEF CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 139052464 QABQZZYWIBQHBJ-NRFANRHFSA-N 435.524 5.062 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169321659 OPEDKDZTBILGTO-UKUOTBGUSA-N 430.677 5.601 30 1 IKEF CC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(=O)C=C(NCCc3ccccc3)C2=O)[C@@H]1C 238755575 ZFZOXCIPQCNIRP-KQLCCDTRSA-N 447.619 6.166 30 1 IKEF C[C@H]([C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)C#C[Si](C)(C)C 253633086 HMFSWDGYRMKNIS-MRJKIRGPSA-N 428.733 5.804 30 1 IKEF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)CC[C@@]2(C)CC1=O 257416520 FLGCQFQUEPUAMZ-YITBIPAOSA-N 440.712 7.348 30 1 IKEF endogenous,in-man C=C(Cl)COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587324454 QQEKZIONVHPEGF-ZCYQVOJMSA-N 438.882 5.937 30 1 IKEF N#CC[C@]1(c2ccc(F)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335795 RMGVQNPZKSICRE-JTHBVZDNSA-N 425.818 5.492 30 1 IKEF C[C@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514932 YFWROXPFGGKITC-MUUNZHRXSA-N 436.511 5.570 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587767465 AWISGDCSSNRDEB-YEJXKQKISA-N 438.300 5.271 30 1 IKEF CCCCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815086 YBGXTBASHONPAR-KBMIEXCESA-N 446.448 7.507 30 1 IKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)Oc1ccc(C#N)cc1 587858117 CUMIWGJLCBPLKL-ZDUSSCGKSA-N 430.291 5.235 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2Cc3ccccc3N2)cc1 587883290 FDXJNCQEMQOOQB-XMMPIXPASA-N 435.354 5.413 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1 587906560 LAOMGNWKBNEVRF-UHFFFAOYSA-N 437.970 7.835 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2c(C=O)c(C)nn2-c2ccccc2)cc1 587907325 KIYQDUVHLFFJBH-UHFFFAOYSA-N 442.902 5.847 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(=O)O)cc2[nH]1 587965839 YSDKZOVEIBCURO-ASOIFYRWSA-N 436.596 6.198 30 1 IKEF COc1cc2c(cc1OC)[C@](CC#N)(c1sccc1-n1c(C)ccc1C)N(C)[C@@H](C)C2 962625803 JXXQBFONRIMDFE-AVRWGWEMSA-N 435.593 5.207 30 1 IKEF CCc1ccc(-n2c(C)cc([C@@]3(CC#N)NCCc4cccc(-c5ccccc5)c43)c2C)cc1 962657253 AEKCRLFPRJEZQU-WJOKGBTCSA-N 445.610 6.627 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ncco1)c1c(F)cccc1F 963192949 QXGHMZVASJOYRN-BVAGGSTKSA-N 427.454 5.368 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(OCc2ccccn2)cc1 963198818 AWZKQNXLXYWBCF-FQLXRVMXSA-N 431.539 5.873 30 1 IKEF COc1ccc(C[C@@H]2CCC[C@@]3(C2)c2ccccc2CCN3[C@H](C#N)c2ccccc2)cc1 963205320 OHIQTBKVRLAZEQ-SICUDWHYSA-N 436.599 6.446 30 1 IKEF C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772642927 YTECOESGORVZBD-QNYXYANLSA-N 430.636 6.646 30 1 IKEF C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)[C@H](OC(=O)C(C)=CC)[C@@H]12 2356480472 FBGUGCFBJJKKCK-CBMPRKEHSA-N 428.569 5.126 30 1 IKEF CC1(C)CC[C@]2(C)C[C@@H]3O[C@@]34[C@@]3(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@H]3CC[C@]4(C)[C@H]2C1 2356721284 ZUCXMHZHKCPFGP-PJPPRDKLSA-N 442.728 7.380 30 1 IKEF CO[C@H](CC#N)CC[C@@]1(C)OC(=O)C[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C 13862232 PYOIDUSTERRETR-CYWGPCCDSA-N 445.688 6.922 30 1 IKEF Clc1ccc(/C=N/O[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 27552069 WSDOSWPGKAIEHR-GWANWOLASA-N 429.134 6.289 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(COC(C)=O)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 38791802 GKWGCITYEOHSED-HKCRWRSOSA-N 442.684 7.162 30 1 IKEF COc1ccc(-c2nc(SCc3ccccc3)nc(NCc3cccs3)c2C#N)cc1 95591925 OSGOCHKKEUZSRA-UHFFFAOYSA-N 444.585 5.990 30 1 IKEF CC(=O)/C=C/C[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257378142 AMXGJXIRRJIMHZ-ZAKKTBLDSA-N 428.701 7.204 30 1 IKEF endogenous,in-man CCOc1ccc([C@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1 299861494 LNAPWCFJPJXZJR-VWLOTQADSA-N 436.511 6.024 30 1 IKEF CCOc1ccc(C=Nc2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587505639 MYYFRYRFXOXIGA-LJAQVGFWSA-N 439.555 6.595 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2c(C)cc(Cl)cc12 587627226 QALSDCQVXQDCEU-OAQYLSRUSA-N 431.020 6.203 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2sccc2-n2cccc2)N1 587847364 WUFPXZFJKMLNQJ-RNODOKPDSA-N 430.346 5.132 30 1 IKEF CCCCCCCCOc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Br 587953617 NQHNTNCPHIQJLT-UHFFFAOYSA-N 425.370 6.465 30 1 IKEF CCCCc1ccc([C@@]2(c3ncco3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963199026 BVHGMJQIDALVAO-JDXGNMNLSA-N 447.582 6.432 30 1 IKEF COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(O)c4)c(C)c3)sc2c1 1857649149 UFWZKWVTFGFXSY-KHPPLWFESA-N 446.528 5.803 30 1 IKEF CCCCCCCCCCCCCCCCCCCC=CC=Cc1cc[nH]c1C(=O)OC 2356313380 WYSAVZSITSHQQM-UHFFFAOYSA-N 443.716 9.412 30 1 IKEF CC(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356440772 PSEDMQVSQOXMMD-XLMCPHBMSA-N 428.657 5.706 30 1 IKEF Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 13305130 UMEWCIAJSNIUJY-SYVJQLTCSA-N 449.615 5.357 30 1 IKEF O=c1[nH]cccc1[C@@](C#CC1CC1)(Oc1cccc(Oc2ccccc2)c1)C(F)(F)F 26844573 LPELBZMILOQNRX-HSZRJFAPSA-N 425.406 5.417 30 1 IKEF COc1cc(CCN[C@H](C)CCc2cc(OC)ccc2C#Cc2ccccc2)cc(OC)c1 27716714 XYRWZLWYKLJOIF-JOCHJYFZSA-N 443.587 5.266 30 1 IKEF CN(C)CC[C@@H](CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 28115113 PNDYGSWXVABTES-QHCPKHFHSA-N 430.527 5.221 30 1 IKEF CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NCCCCCC 44265605 DSJFYEMTBFDJSF-LJAQVGFWSA-N 431.749 8.833 30 1 IKEF CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O 44359852 ANPULBVRORHAGO-ZLNRFVROSA-N 439.637 5.467 30 1 IKEF COc1cc(CC/C=N/OC(=O)c2ccccc2)cc2cc(-c3ccc4c(c3)OCO4)oc12 66098585 VTXWRQAPFRUSIW-LUOAPIJWSA-N 443.455 5.613 30 1 IKEF CC[P+](CC)(CC)Cc1ccc(Cc2ccc(C[P+](CC)(CC)CC)cc2)cc1 84671735 LHZSWFZCKCFEFI-UHFFFAOYSA-N 430.597 8.432 30 1 IKEF Cc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(c3ncc(-c4ccccc4)s3)[C@H]2CO)cc1 95872052 LFJUFKOYHMRACT-USZFVNFHSA-N 437.568 5.642 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119315092 IVRKNAACXHGMPI-GWAFTIAZSA-N 426.729 8.025 30 1 IKEF in-man C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 257467006 KRMCRDNDVNGZDL-QXNWXXLJSA-N 426.729 8.191 30 1 IKEF endogenous,in-man O=C1C[C@H](c2c(Cl)cccc2Br)CC(O)=C1Sc1ccccc1Cl 299825423 CNUIDRBLJLHUSW-SNVBAGLBSA-N 444.177 6.764 30 1 IKEF N#Cc1cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1C(F)(F)F 587159047 LNCCIONZPDTDEO-HXUWFJFHSA-N 445.803 6.414 30 1 IKEF Cc1ccc2c([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c[nH]c2c1 587351240 ZOJHJPJYNMXXQO-AHWVRZQESA-N 426.447 5.489 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(=N)N)cc2[nH]1 587965804 YNGSINXJNIJQHM-ASOIFYRWSA-N 434.628 5.784 30 1 IKEF N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(F)cc2)on1 1772593314 CLKIYKLNZSHXSS-JVWAILMASA-N 436.752 5.327 30 1 IKEF CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCCC=C[C@H]1C 1857742408 KBXKNKZCJANIIA-SJELFMJFSA-N 432.645 6.148 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4F)cn3c2)cc1 1911575619 TZCSCSZNYVWKDM-FQEVSTJZSA-N 428.463 5.301 30 1 IKEF CC(C)[C@@H](C)[C@H]1O[C@H]1[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356380535 JGMLQNJRYQNAPU-MQULPOGNSA-N 430.673 5.737 30 1 IKEF C=C1C(=O)O[C@H]2C[C@@]1(C)OC[C@@H]2[C@@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356488544 QUGZOXCXHGEACS-QWHFOGPDSA-N 436.592 5.187 30 1 IKEF C[C@H]1CN[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=C(O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)C1 2356554087 KKBXQLZWMCRLTO-LVMYMUEUSA-N 429.645 5.015 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C([C@H](O)C[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@H]1CC3=O)C(C)C 2356638551 IWSQIMKLMWQADE-MOYREWMJSA-N 428.657 5.849 30 1 IKEF CC1=C[C@@]2(C)C=C(C)[C@H]3[C@H](C(C)=C[C@@]3(C)[C@@H]1C)[C@@H]2C=CC(O)=C1C(=O)[C@@H]2CCCN2C1=O 2356644861 WDPIULZTNJKEMP-PDRMPEFYSA-N 433.592 5.305 30 1 IKEF N#Cc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccc(F)cc3)CC2)c1 13475798 QYTAAHGSIMUUTK-UHFFFAOYSA-N 442.538 5.796 30 1 IKEF CCCCCCCCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C 14263111 KRMKZDOWCOBWNU-UHFFFAOYSA-N 447.773 9.306 30 1 IKEF investigational CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1 27197116 VQYXNZIEKJIVRK-SANMLTNESA-N 446.639 5.044 30 1 IKEF C#CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 28641345 SNVHWMYMDCZJJY-UHFFFAOYSA-N 430.633 5.332 30 1 IKEF CCCO/N=C(\C)[C@H](Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702630 YAWURVGPVQWWHE-XDQFAZSOSA-N 436.508 5.275 30 1 IKEF CCCCCCCC/C=C/CCCCCCC[C@@H]1CO[C@H](COP(=O)(O)O)CO1 43504318 TVVRIAJJGSYLCC-BBDDESMNSA-N 434.554 5.917 30 1 IKEF c1ccc([C@H]2CN/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)S2)cc1 49089314 VBZZYACSDBLVFJ-JOCHJYFZSA-N 430.602 6.016 30 1 IKEF C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)O)CC2)cc1Cl 95665432 IKLBDOANSOESEV-UHFFFAOYSA-N 429.944 5.041 30 1 IKEF COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Cl)c(C)c3)cc2)cc1 96922598 QMYAUJFVBRCOHL-ZVHZXABRSA-N 425.941 5.770 30 1 IKEF CCC1=C(O)c2c(oc(-c3c(OC)c(OC)cc4ccccc34)cc2=O)C(CC)(CC)C1=O 102809878 HZEWWENUDMYMBT-UHFFFAOYSA-N 448.515 5.797 30 1 IKEF Clc1ccc(/C=N/[C@H]2CCCC[C@H]2/N=C/c2ccc(Cl)cc2Cl)c(Cl)c1 103175324 LSYMNPLSWCWFAX-FEEJFLAOSA-N 428.190 7.149 30 1 IKEF COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccc(C#N)c1)C2 473129059 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C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27201588 RAJROTVPMYRCLU-FUOADGAISA-N 438.615 6.038 30 1 IKEF C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O 29061606 NFEAURPDDCSCJD-AZRXGHRDSA-N 426.597 5.025 30 1 IKEF Clc1ccc([C@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(Cl)cc3)N2)cc1 42964460 ZGQHLDBYJQFBSW-DNQXCXABSA-N 425.359 6.732 30 1 IKEF COc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@@H](C)[C@H](c3ccc(OC)cc3)N2)cc1 43018127 KSWGDPWSHNQZOJ-DKKWOCGZSA-N 430.548 5.688 30 1 IKEF CCCCCCCC/C=C\CCCCCCC[C@@H](O)c1c(OC)cc(OC)cc1OC 44118047 GBNRJRBTGCAMGN-JPFBCYGGSA-N 434.661 7.783 30 1 IKEF Cc1ccc(CS(=O)(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1 64390432 GQCZAQDCGSKAJJ-ZVHZXABRSA-N 449.959 5.969 30 1 IKEF Cc1cc(Oc2ccc(/C=N\Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)ccc1Cl 73219245 ZADGJOSFEKSMPA-FMCGGJTJSA-N 438.896 6.405 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCC[C@@H](O)CCC 86046309 IUWQQWPGZOZKDP-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic CCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(OCC=C(C)C)c1 139980467 FBTGLKCDIHTKIU-XGGJEREUSA-N 447.575 5.838 30 1 IKEF CC1(C)CC(=O)C2=C(C1)n1c(nc(=N)c3ccccc31)[C@@H](C#N)[C@@H]2c1ccc(Cl)cc1 169691213 QSRNRRCVWGVXAH-UWJYYQICSA-N 428.923 5.174 30 1 IKEF C=C1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)(C)O)/C1=C/C=C1/C[C@@H](O)C[C@H](O)[C@H]1C 205711285 OPHAPADWDLGBCJ-BBESXYSHSA-N 430.673 5.951 30 1 IKEF CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253637053 YMQRRHUFVPWJAP-JPIIIPPJSA-N 428.661 5.232 30 1 IKEF CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@H]([C@@H](C)CC)N(C[C@@H](C)CC)C1=N 299864711 RYKMAXMZJRRUED-NEWJYFPISA-N 448.744 5.349 30 1 IKEF N#Cc1cc2nc(-c3cc(-c4cccc(C=O)c4)ccc3Cl)[nH]c2cc1C(F)(F)F 587049815 LWRLARYUOLEWAJ-UHFFFAOYSA-N 425.797 6.253 30 1 IKEF N#CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546354 JKKAEXWNCVSJRT-SIKLNZKXSA-N 443.352 5.321 30 1 IKEF COC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625568 KJQWFSKQJRCUHT-UHFFFAOYSA-N 447.350 6.507 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765342 JKYRQCHTBJSAIC-JLCFBVMHSA-N 428.349 5.074 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)N1 587819110 GQTCHAZPIUTFLF-ZLOXQWCVSA-N 434.393 5.845 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12NCCc1cnc3c(OC)cccc3c12 963060682 WBGPFVMYXYLZPD-RBJSKKJNSA-N 443.591 5.622 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc2c(cc1OC(F)F)OCO2 963206412 OTTXOUODSIPZIW-YKSBVNFPSA-N 434.442 5.229 30 1 IKEF CC(C)=CCC1=C(OCc2cn(-c3ccc(Cl)cc3)nn2)C(=O)c2ccccc2C1=O 1857655269 YVHJESJLTFNZKJ-UHFFFAOYSA-N 433.895 5.127 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@]5(C)CC[C@@]43C)[C@H]2[C@H]1C 2356456549 IVFSJTPYUPKGPZ-CLAQGFHTSA-N 440.756 8.415 30 1 IKEF C=C1[C@H]2CC(=O)C3=C4C(=O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O 2356795769 MKWCFPXSWQOSTJ-RWRXAEJFSA-N 440.668 6.303 30 1 IKEF CC(C)=CCC[C@@H](C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 13605197 CRZHANPLXOIADK-HIZNYANSSA-N 446.785 9.602 30 1 IKEF in-vitro Cc1ccccc1-c1cc([C@H](OCc2cccc3ccccc23)c2cncn2C)ccc1C#N 28358817 VUGCVJYZZQMGEQ-PMERELPUSA-N 443.550 6.727 30 1 IKEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1cccc(Br)c1 29546350 RHPFFKLAJYVGOD-QGZVFWFLSA-N 447.427 5.371 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791786 MJTTZPJXKAGWID-BANFDOQOSA-N 446.672 5.474 30 1 IKEF C/C=C/C=C/C(=O)O/N=C/[C@@H]1C(C)=NN(c2ccc(C)cc2)[C@@H]1Sc1ccc(F)cc1 40862410 AHJNZEJIBUZQFQ-SMQFZGHKSA-N 437.540 5.726 30 1 IKEF CCCCCCCCCC[C@@]1(C)SC(=O)[C@](C/C=C(/C)CCC=C(C)C)(CCC)C1=O 43482165 HHBUBCQHJLJXFF-JEHUJTNZSA-N 448.757 8.988 30 1 IKEF CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCC=O 59207369 XWAKUGQONMFUJB-AVQMFFATSA-N 432.777 10.680 30 1 IKEF in-vitro CCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC 86050723 YLQMTWQFHUFYEG-VSGBNLITSA-N 426.770 9.110 30 1 IKEF endogenous,in-man CCCCCCCCCC(=O)c1c(O)cc(O)c2c1O[C@H]1C[C@@H]2c2ccc(O)cc2O1 222519297 FYPQOVQIHSBFCU-VGSWGCGISA-N 426.509 5.760 30 1 IKEF COC1=C(OC)[C@@H](OC)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)[C@@H](C)C1=O 238786901 ZYUOTGLGTVKSJN-BOAGTLJASA-N 436.633 5.999 30 1 IKEF CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(C#N)c1)c1ccc(-c2ccccc2)cc1 299870676 WROKGADBKCXVSD-JQAQQEILSA-N 437.587 5.735 30 1 IKEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C(F)(F)F)cc3[nH]1)[C@@H]1CC=C[C@H]21 587272021 NFMPYUUSLGORSY-MNVSYLFESA-N 439.397 5.497 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2ccc(C#N)cc2[nH]1 587962388 XEAMPMRXZPOFLA-UUQHCRCUSA-N 427.636 8.289 30 1 IKEF CCNCCNc1c(C)c(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12 1772635213 XQSAWXOSGMNFQL-UHFFFAOYSA-N 437.469 5.375 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)O[C@@H](C)[C@@H](C)O3)c2ccc(OC)cc21 1857747574 CCOWUYIZMIFDLC-SZPZYZBQSA-N 442.644 6.126 30 1 IKEF C=C(CC)C(C)(C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356412680 XTQQODGMWJGROK-UDTAOZMLSA-N 426.729 8.335 30 1 IKEF CCCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O 2356586048 KGLBESMXVOAFCZ-UHFFFAOYSA-N 432.733 9.952 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356632446 BXTRMZFDQUQQDL-DYGIQUBDSA-N 426.641 5.721 30 1 IKEF CCCCCCCCCCOc1ccc(CCC(=O)COc2cccc(C(=O)O)c2)cc1 36144225 IEAOOTAXRGVZFV-UHFFFAOYSA-N 440.580 6.485 30 1 IKEF N#CC1(c2ccccc2)C[C@@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl 40395212 BOSGQVHMGISLBE-OIFTYBNWSA-N 447.409 7.171 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[C@@H](F)P(=O)(O)O 43481817 XNYDYIXHIQHKEW-MOPGFXCFSA-N 426.506 5.235 30 1 IKEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1 72103025 HMBOKPKXUONRKG-XCNWHGOPSA-N 429.520 6.195 30 1 IKEF COc1cccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 73312550 YDDLYTPMHUOVFI-FRGGGAHYSA-N 434.620 6.217 30 1 IKEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl 73315244 SZBFSYSMIWEOTD-UHFFFAOYSA-N 437.870 6.820 30 1 IKEF CCCC[C@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2 102810257 CSOWJAJILKNKPQ-XNMGPUDCSA-N 426.516 5.018 30 1 IKEF Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(/N=N/c4ccc(F)cc4)c(=O)n3c2cc1C 102950453 LIZUEMPYVGXLRF-NVQSTNCTSA-N 435.462 6.491 30 1 IKEF C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(N[C@@H](C(=O)O)C(C)C)C1=O 103097408 IGCZSHRZOSFXMV-VDDQIKNDSA-N 443.584 5.032 30 1 IKEF C[C@H]([C@H]1NC[C@H](C)C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 137919922 KKBXQLZWMCRLTO-AGPYZXATSA-N 429.645 5.015 30 1 IKEF CC(=O)[C@@]1(OC(=O)Nc2ccccc2)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 169302568 LNKQSYVUEPEESY-BDPSOKNUSA-N 447.575 5.871 30 1 IKEF C#C[C@@H](O)/C=C\CCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@H](O)C#C 238789232 XFALGIQXDHGEPT-PGOJWGSQSA-N 440.712 7.665 30 1 IKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(N(C)C)cc1 299830609 XLUURKYYNAHJJG-KSKBKUPWSA-N 442.688 7.361 30 1 IKEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)CC/C(=N\O)[C@H]13 473247528 FESNAMZVDHXZCH-FZEYFMQMSA-N 441.612 5.410 30 1 IKEF N#Cc1ccc(Oc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587574545 XIBNEBPKERKGEM-SHQCIBLASA-N 435.435 5.759 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(Cl)ncnc2[nH]1 587963085 ZTLOPOHZAZUFIC-MDZDMXLPSA-N 447.111 8.757 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3ccccc3cc2[nH]1 587964529 BKMDZURJRSULIB-JNMXALSRSA-N 442.647 7.653 30 1 IKEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)Nc1cccc3ccccc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c1ccc(-c2nc3ccccc3[nH]2)cc1)\c1c(-c2ccccc2)[nH]c2ccccc12 5800960 JUVFPJYJSLKNSU-MIXAMLLLSA-N 427.511 6.824 30 1 IKEF Cc1c(/C=N/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 35050298 ZNIVJKLPBYZMQE-VULFUBBASA-N 447.797 6.628 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(CC)CC 96932787 BIRMETWMGZVMJK-UHFFFAOYSA-N 433.767 6.216 30 1 IKEF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C2=NOC(=O)C2)cc1 100928527 DZKHDJQXNIFTKJ-UHFFFAOYSA-N 443.547 5.248 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118927083 QUGZOXCXHGEACS-FIPVAASQSA-N 436.592 5.187 30 1 IKEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@](C)(O)C(=O)C[C@]2(C)C1 143060447 SCPWRAAPJZSMPZ-GAGBFILQSA-N 434.576 5.457 30 1 IKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCCC#N)c(C)c1 299825483 MJRWCXYLCUZAAI-UHFFFAOYSA-N 425.492 5.058 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@H](C#N)c1nc3ccccc3s1)O2 587413684 IPALEZNFVITFNL-IQGLISFBSA-N 425.513 5.355 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587825830 FPSYOTDJYOPBTR-VERVWZFWSA-N 442.328 5.195 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(-c3ccccc3)cc2c1 587888492 LRNGTSUPLHMLTE-UHFFFAOYSA-N 434.326 5.247 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(CCO)cc2[nH]1 587965456 SXDPQWPAYWUZOZ-WXDYVNPGSA-N 436.640 6.034 30 1 IKEF N#Cc1ccc(OCCCN2CCC([C@@]3(C4CCCC4)NCCc4ccccc43)CC2)cc1 1857548635 IUELPAAABCQQDW-GDLZYMKVSA-N 443.635 5.271 30 1 IKEF C=C(CC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356422727 UIAGZIIGWMBFBA-RINAIRRNSA-N 442.728 6.997 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356683521 XGSLOUPSTWDKAR-IJKNJLGQSA-N 442.640 5.943 30 1 IKEF C=C[C@H](CCC=C(C)C)CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C 27641666 UUGQMKYXGCLAAV-PXWOHYIFSA-N 440.756 10.062 30 1 IKEF C[C@@]12CC[C@@H]3[C@H](C(CCc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 58507512 ZPVDGPIFJNHZML-ZNZBEBECSA-N 433.548 5.775 30 1 IKEF COc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 64510335 ICVQOFIDNVWVRF-HYARGMPZSA-N 439.920 6.414 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCO 86050698 MTWCAGHCNATHOT-MUUNZHRXSA-N 426.770 9.112 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCC 136813332 IYVAWSBBFOUAIM-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF CC(C)CC[C@H]1O[C@H](O)[C@]23CC[C@@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@H]2CC(=O)[C@@H]3[C@@H]1C 255228446 LTBDUCFISYPQDN-CLMKKQCESA-N 428.613 5.083 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 255269659 TVBQBTYEKLCSIC-RPTGOOTISA-N 440.756 8.581 30 1 IKEF C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257456757 JPHQHMIHQIQPHJ-ZCJCGEICSA-N 428.745 8.271 30 1 IKEF endogenous,in-man C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332614 LZIJPRBRQUYHFG-VXWZWFMZSA-N 439.845 5.749 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447348 QLODCENBKRVKHZ-ZQIDGUAPSA-N 426.641 7.683 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587742467 RNNUDHMSRHRWHN-XMHCIUCPSA-N 441.300 5.255 30 1 IKEF Cc1cc(N)ccc1Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879092 ITICTQMXUYOBPU-UHFFFAOYSA-N 439.342 5.387 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nc3ccccc3n2-c2ccccc2)c1 587904756 WAPLNSMSNFEPDO-UHFFFAOYSA-N 434.926 6.754 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1cccc(OC)c1)N2C 653742626 BORQKBAQWORZCV-DEOSSOPVSA-N 425.573 5.334 30 1 IKEF CC[C@@H](C(C)C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772600289 WYBKKEVAPGOHJU-ZLZOMJGSSA-N 428.701 7.012 30 1 IKEF C=C[C@H](CC[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356311489 VUZWRAWEQGTPGX-LONRRDBOSA-N 428.701 6.916 30 1 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C 2356463231 TWBVZVAEDWRAJO-ILPJMZRNSA-N 438.696 7.722 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@H]([C@@H]3CC[C@H]4[C@@H]5CC=C6CC=CC(=O)[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]1(C)C2 2356660843 OCMDYXHJUPRDJO-URYZWNHCSA-N 436.592 5.330 30 1 IKEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C 2356679417 UEMOSIMEJKJGBC-BYWJIVQWSA-N 440.712 7.514 30 1 IKEF CSC(=NCn1c(CC=C(C)CCC=C(C)C)c(C)c(=O)c2ccccc21)SC 2356714741 IOISSMFNVJUMMP-UHFFFAOYSA-N 428.667 6.585 30 1 IKEF N#CC(CCCN1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 13674279 JFDZJGIBIWMOJQ-UHFFFAOYSA-N 429.007 6.809 30 1 IKEF CCc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1 29127383 YRJKTDKPBRAYIB-UHFFFAOYSA-N 440.528 5.647 30 1 IKEF CCCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc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c1cccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587110405 UZYYMLHRLWXEGG-UHFFFAOYSA-N 428.254 6.090 30 1 IKEF N#CC[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572746 WPJRTBVMQBELFZ-LSYYVWMOSA-N 433.463 5.830 30 1 IKEF COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625738 MUKWUSDDLGYCAK-UHFFFAOYSA-N 440.299 5.100 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3)n2)cc1 587906935 ZMLYPUHCZDDXHB-UHFFFAOYSA-N 431.835 5.374 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356437251 MKNJPGLHIWWFOQ-QAQCAAKFSA-N 438.696 7.902 30 1 IKEF CC1(C)CC[C@]2(C)[C@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)[C@@H]1O[C@@H]12 2356499713 JMDOPYKOMRTNRE-UFMXOLMVSA-N 440.712 7.156 30 1 IKEF C=C1[C@H]2C[C@@H]3C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@]4(C)CCC(=C34)[C@@]2(C)CC[C@H]1O 2356600586 QKIDAKSZXWINRJ-LWHMINRISA-N 426.685 7.124 30 1 IKEF CC(C)C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)=NO 2356631981 BBTKHNQTIVMKND-OWNHYFNUSA-N 443.716 7.299 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCCO)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356677656 HKLJZPMEKAIBDJ-NYSJJSNSSA-N 426.729 8.193 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H]1C 2356735434 XUBCLKHKJZCPFZ-SYHLIWKSSA-N 428.701 7.156 30 1 IKEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@@]12O[C@@H]1CCCC2=O)OC 2356789285 DCQVCWXEFXQBGF-BKULYWANSA-N 440.024 5.218 30 1 IKEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2CC=C(C(C)=O)C[C@@]21C 2356801853 QWWRICICFSWPIJ-YWGSGJROSA-N 430.629 5.475 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 13370790 MQYXUWHLBZFQQO-RBBLWJDPSA-N 426.729 8.025 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 13559186 DNZCLSGCKHYXMM-AREMUKBSSA-N 440.453 5.415 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]2C)C[C@@H](O)C[C@@H]1O 13977487 RBARJWNZIPXVBN-AVCGANDTSA-N 440.624 5.271 30 1 IKEF C/C(=C\CC/C=C(\C)CCC[C@@H](C)CC[C@H]1O[C@@H]1C)CC/C=C(\C)C(=O)CCC(C)C 26248293 YFCULAISKYBFQP-PPNNHNIASA-N 430.717 8.765 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 27109790 QPTWRYOQVNBAPE-XZHBFLKRSA-N 430.673 5.951 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 28825868 NXBLZWRCCKGVKZ-YFGHQUFNSA-N 429.645 6.008 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc(Cl)cc(C#N)c1)C(F)(F)F 28862502 UPKAUNVEGRFAII-HXUWFJFHSA-N 429.841 5.563 30 1 IKEF C=C1C[C@@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O 29061030 NFEAURPDDCSCJD-IBPQAKBISA-N 426.597 5.025 30 1 IKEF C=C1[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(=C3CC[C@@H]12)CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C 38428215 CVZFQTIJNREPCP-LTLVEISYSA-N 426.729 8.335 30 1 IKEF CC(C)c1c(Cl)c(Cl)c2c(c1Cl)/C(=N/O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 64559723 OZFDBYBWJKWILJ-RPIYYYEWSA-N 432.775 6.501 30 1 IKEF Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Br)cc3)cc2)cc1 73224775 QMEIBOKWXWLREA-YDZHTSKRSA-N 444.329 5.701 30 1 IKEF C=CCN(CC=C)c1nc(NCc2cccc(Cl)c2)nc(Oc2ccc(OC)cc2)n1 82066187 DDUQFRJWEWSLJO-UHFFFAOYSA-N 437.931 5.116 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC 86050720 YLQMTWQFHUFYEG-IZLXSDGUSA-N 426.770 9.110 30 1 IKEF endogenous,in-man C=C(CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 140523753 XHFAXVFEJWTPSR-GOXSGPQUSA-N 446.672 5.067 30 1 IKEF Cc1cc(C)c(-c2cc([C@H](C)ON=C[C@H](C)[C@@H](OCc3ccccc3)C(C)C)on2)c(C)c1 254047132 KZAPMFXANJFWBO-LXWOLXCRSA-N 448.607 7.208 30 1 IKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587109451 PZUWAEIPWOVXMK-UHFFFAOYSA-N 443.116 6.049 30 1 IKEF N#Cc1c(-c2ccc(Br)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625084 AQHTVTHEKVEUQV-UHFFFAOYSA-N 433.149 6.507 30 1 IKEF CC(C)(C)OC(=O)N1CC[C@@H]1c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N 587628524 UUQWTQJBLKLJDZ-CYBMUJFWSA-N 433.352 5.759 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OC 587799612 STWQCAWQWWLJSL-YEJXKQKISA-N 434.349 5.348 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2cccs2)N1 587850263 DJYABRFWVKMHTR-YUNKPMOVSA-N 445.361 5.050 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc([N+](=O)[O-])cnc2[nH]1 587965462 TTXLQIAQAJWCNO-RBTYNNGKSA-N 438.572 5.803 30 1 IKEF O=C([C@@H]1Cc2ccccc2[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)C(F)(F)F 962732208 YEGHRXBDXYNKDU-LSDHHAIUSA-N 441.293 5.459 30 1 IKEF N#CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)c2ccsc2CCN1Cc1cccnc1 962994464 KPTUZAMJYNCVKK-OAQYLSRUSA-N 431.458 5.517 30 1 IKEF N#Cc1ccc([C@]2(c3cccc(CN4CC=CC4)c3)c3c(F)cccc3C[C@H]3CCCN32)cc1 963097807 HPXIUZLMDVVVFQ-OFSOJUDTSA-N 449.573 5.382 30 1 IKEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3cn(-c4ccnc5ccccc45)nn3)cc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c1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](c2ccccc2)[C@@H](C#N)C(=O)O)cc1 13756160 TURBSGRQDCXYTO-ISKFKSNPSA-N 438.531 5.015 30 1 IKEF O=C(O)CCC/C=C/C[C@H]1[C@H](COCc2ccccc2)[C@H]2C[C@]1(C#Cc1ccccc1)CO2 26010726 HNDGLXBLNRTVHT-ZIPCGPHVSA-N 444.571 5.477 30 1 IKEF CC[C@]1(C[C@@](O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21 28826145 REOSGJSLYJEKCA-RPBOFIJWSA-N 440.509 6.258 30 1 IKEF CCCCCCCCC(=O)Oc1ccc([C@@H]2[C@@H](CO)NC(=O)[C@@H]2C(C)C)c2ccccc12 36338753 PDWIIPAKZFCLHW-DNRSQYFGSA-N 439.596 5.342 30 1 IKEF CCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1 36350002 SZHCMIYNUQMVGQ-UHFFFAOYSA-N 427.633 8.249 30 1 IKEF O[C@@H](CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F 38154325 MWUFPTXKMXBXKB-HNNXBMFYSA-N 431.298 5.654 30 1 IKEF N#Cc1nc(NCc2ccc(Cl)cc2)c2c(n1)N(Cc1cccc(C(F)(F)F)c1)CN2 40953309 LORVIXICOSQFCJ-UHFFFAOYSA-N 444.848 5.022 30 1 IKEF CCCCCCCCN(C)S(=O)(=O)/N=C(\O)Oc1c(C(C)C)cccc1C(C)C 44182083 HZRPKRWIUAOPAK-UHFFFAOYSA-N 426.623 5.763 30 1 IKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@H](C)CCc3ccc(F)cc3)cc1OC2(C)C 45167312 HJPXNGOZYDYWTF-UXHICEINSA-N 447.594 6.167 30 1 IKEF Clc1cc(Cl)c2oc(N/N=C/c3c[nH]nc3-c3cc(Cl)sc3Cl)nc2c1 95591520 XFJRKROGOYRTQR-IGCPIRJNSA-N 447.134 6.339 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937330 IWNCBADONFSAAW-KLKSYSOQSA-N 428.701 7.204 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CC 136832871 QLEBORADJZGXKR-CONSDPRKSA-N 436.853 12.051 30 1 IKEF C=C(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255205264 DBCBKOCKXNAJLA-XJJQXQETSA-N 428.701 7.520 30 1 IKEF CCCCCCCC(c1c[nH]c2ccc([N+](=O)[O-])cc12)c1c[nH]c2ccc([N+](=O)[O-])cc12 299835612 WZAXSWKYBSBCEZ-UHFFFAOYSA-N 434.496 6.958 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587542278 IIFLKUZHNZAKQO-SIKLNZKXSA-N 441.266 5.414 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(F)(F)C(F)(F)C(F)(F)F)N1 587708959 GOXPKGFEVSYDHJ-UPONEAKYSA-N 426.145 5.171 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CCCC2)([C@@H](C#N)c2ccccc2)N1 587731693 JDTSCHXHAPUQGZ-VVWXKSFDSA-N 427.361 5.815 30 1 IKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OCC 587800883 HVZVORUEDIMRBN-FPTDNZKUSA-N 448.376 5.738 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc2ccccc2cc1Br 587889670 RZOPOKVTKQXNSC-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccccc2)c(F)c1 587894679 VNSGCOXOAVPKKN-UHFFFAOYSA-N 440.301 5.074 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCC(=O)/C2=C\Nc1ccc(Cl)cc1Cl 963233731 DDZVXCDVIWASEW-BLGRAECHSA-N 443.418 6.594 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772581895 ZIFJGGZXFSHLLI-RMKNXTFCSA-N 428.879 5.274 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1Cc2ccccc2[C@@H]1C(=O)O 1857758106 JDWBWFJWXQFXHC-RASRKNKNSA-N 427.629 7.192 30 1 IKEF C=C1C[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2[C@H](C)[C@H]1C 2356329093 SEMDMGSTKZEUNY-UPJHOKLLSA-N 442.728 6.853 30 1 IKEF CC1=C[C@@H]2C=CC[C@H](C)CCCCC=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2356505555 ILSZZTCTDIUCOJ-FAXDHFBFSA-N 431.620 5.824 30 1 IKEF C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC 2356759986 OMOFMBKCGAUFRR-WGFZCLNPSA-N 426.685 6.692 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@H]1O 3941244 PSWKLSOBPNHZSY-CYHSQAEGSA-N 430.673 5.951 30 1 IKEF C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O 13405692 RLWQRCMRUBFORR-PPPXQWBWSA-N 442.640 6.304 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CC2CCCCC2)[C@]13C(=O)O 27564499 FUOMMLDFENOIIL-FSUYPAMOSA-N 426.597 5.451 30 1 IKEF CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2 43018985 REMJCBLKEGJHMN-CMAULLTDSA-N 448.674 5.168 30 1 IKEF CCCCCCCC/C=C\CC[C@H](CCC[C@H](C(=O)Nc1ccccc1)C(C)C)C(C)C 43640925 HUQXXTSZFWLRDE-VPHBNYBGSA-N 441.744 9.427 30 1 IKEF in-vivo COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 95594718 APKCYHKDAHPZJT-BUHFOSPRSA-N 425.484 5.824 30 1 IKEF C=C1COC(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13 197340353 VXHZFEOUKLCDJD-RISGNIHZSA-N 438.696 7.881 30 1 IKEF CCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253703275 OBTKWYMDDLEBMJ-ULXFFNRUSA-N 430.629 5.898 30 1 IKEF CC(C)C1=CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255240431 MYASDPVYQHKPFE-UJYJJKFISA-N 438.696 7.412 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 261499713 UVFOCYGYACXLAY-HKQSGHCTSA-N 426.685 7.412 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 299818729 CDHJISVOCHSBSU-ISKFKSNPSA-N 436.593 5.197 30 1 IKEF C[C@@H](c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccccc1C(F)(F)F 587098703 SNJYZQIKCHGYDF-MRVPVSSYSA-N 426.282 6.771 30 1 IKEF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)c1cc2c3c(cccc3n1)CC2 587216070 RUBGNKHZPKLEME-FRPNWXJPSA-N 427.588 5.663 30 1 IKEF C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]32CC(=O)c3cc(C)cc(N)c3O2)[C@@]2(C)C=CC(=O)C=C12 587407534 KDTVVHKMUFWVLK-ONWVZYTFSA-N 443.587 5.755 30 1 IKEF N#CC[C@]1(c2sccc2-n2cccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615141 WMPLNIRNHGFFPQ-YKSBVNFPSA-N 428.469 5.015 30 1 IKEF CCCCCCCc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587814313 GVXLTQCZAMHBRX-XDHUDOTRSA-N 432.421 6.899 30 1 IKEF CC[C@@]1(Cc2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189349 CMVFLTVUAWJWFF-IZZNHLLZSA-N 435.398 6.964 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccc(OCc2ccccn2)c1 963193088 KBICEHFWFPCWNL-WDYNHAJCSA-N 431.539 5.873 30 1 IKEF C=C(C)[C@H](C)CC=C(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356635429 ZCOFHRIQUCMETF-DHRBTRAXSA-N 438.740 8.335 30 1 IKEF Fc1ccc(C(OCCC2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 13491396 QGSJJLSDNPKNBC-UHFFFAOYSA-N 445.553 6.225 30 1 IKEF C/C(=C\CC/C=C(\C)CCC[C@H](C)CC[C@@H]1O[C@@H]1C)CC/C=C(\C)C(=O)CCC(C)C 26248286 YFCULAISKYBFQP-APLSWLLYSA-N 430.717 8.765 30 1 IKEF C=CCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 27199463 MUSDFTDJVRNRFN-KAYWLYCHSA-N 427.544 5.987 30 1 IKEF C=C[C@@H](CCC=C(C)C)CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 27641672 UUGQMKYXGCLAAV-HHXKIONTSA-N 440.756 10.062 30 1 IKEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2ccc(Cl)cn2)[C@@H]1c1cn(C)c2ccccc12 34858209 RNEHJRHMHOSORR-PKTZIBPZSA-N 444.922 5.425 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)N1 43574584 VWGVIYMTYMZHBI-AZGAKELHSA-N 432.718 6.988 30 1 IKEF CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)COCC(F)(F)F 43641034 PREYGVXOIXHGDO-LJQANCHMSA-N 431.605 5.964 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@@H]1CO1)NC(C)=O 43706468 JFFSBAITSLBIDY-CLJLJLNGSA-N 425.698 6.948 30 1 IKEF COc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1O 64503713 CZKLZJOLYGJZCO-LPYMAVHISA-N 438.476 5.395 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 95573277 SQSABQNRVFVKDA-YWEHKCAJSA-N 449.550 5.888 30 1 IKEF COc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176684 MBUVNIZTTMZYSH-NRFANRHFSA-N 448.544 5.252 30 1 IKEF CCc1nc2cc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@H]3c3ccccc3OC(C)C)ccc2o1 96176815 TWLIKQFRDFGEPC-HSZRJFAPSA-N 448.519 5.303 30 1 IKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1Br 103184098 ZCQWNPMQDHVMQC-MTVJUCKSSA-N 426.314 5.324 30 1 IKEF CC[C@H](C)NC(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 105185219 BHLDASUGMBCYPQ-ZHDBJLHOSA-N 431.584 5.026 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 138120931 JDUIGAYKAPJCHV-MRHWPVOXSA-N 436.592 5.089 30 1 IKEF CCCCCC/C=C\CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC 230617878 UIJDHRJLVVZXMM-ZZTMLHSSSA-N 432.733 9.650 30 1 IKEF C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](OC(=O)/C=C\CCC)[C@@H]2C)[C@H](OC(=O)/C=C\CCC)[C@@H]1O 238759384 OHYNSHVRFQDLLU-GDTIOBMNSA-N 446.628 5.532 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCCC 587797596 WILCEZUSRGNRQW-PEBXRYMYSA-N 448.376 5.738 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c[nH]c(=N)[nH]c-2n1 587958138 AVAVTOXARSOFFK-KTKRTIGZSA-N 427.681 7.467 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(Cl)cc1)[C@H]1O[C@@H]1c1ccccc1 963271913 XIQQKACXBPTCMH-SGNDLWITSA-N 426.343 5.531 30 1 IKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CC#N)C[C@H](C)C(C)(C)C 963903711 FBANFPKFPPAFKU-UDJSKEQPSA-N 442.600 5.813 30 1 IKEF Fc1ccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1Cl 1857608228 VAKAZKQWWYVOFD-IBGZPJMESA-N 442.243 6.006 30 1 IKEF C=C(C)[C@@H]1C[C@H](OC(=O)C=C(C)CC)C(=C)[C@@H]2[C@H](OC(=O)[C@H](C)CC)C(=O)C(=CC)[C@@H]12 2356336251 KDKWABUYLAYHFO-OOXFBERISA-N 428.569 5.126 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](OC)CC[C@]4(C)[C@H]3CC[C@]21C 2356853276 REZSTVIVCXEZAB-YUWZTHKFSA-N 440.756 8.845 30 1 IKEF COc1ccc(C(=O)c2ccc3oc(-c4ccc(OC)cc4)c(C#CCCO)c3c2)cc1 12477567 PXALMCMXZHCCMU-UHFFFAOYSA-N 426.468 5.082 30 3 IKEF C[C@@H](COc1cccc(C#N)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905543 VNOTXUMICPCPDO-HSZRJFAPSA-N 440.587 5.221 30 3 IKEF CC1(C)CC[C@]2(C)CC=C3[C@@](C)([C@H]4O[C@H]4[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 34601668 FNECMQBEDLKOGE-FEULVJOGSA-N 440.712 7.156 30 1 IKEF CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(COC(C)=O)cc1 43664437 GMMHWBJTVXGZRO-UHFFFAOYSA-N 431.661 7.584 30 1 IKEF C[C@@H]1[C@@H](Nc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82159527 NVEWPAKJYCKERH-NOHMWWQBSA-N 443.595 5.124 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)cc1 84706291 ZKCIQVSIYOCDQA-UHFFFAOYSA-N 427.544 6.649 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 95910279 IXHACUTUTOCSJE-KMFQLRKCSA-N 440.756 8.415 30 1 IKEF CC(C)c1ccc(-c2nc(SCc3ccccc3Br)[nH]c(=O)c2C#N)cc1 103220321 PRMFBFGQABGESC-UHFFFAOYSA-N 440.366 5.487 30 1 IKEF N#Cc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1 103294218 SNGSGKLXXCUKJK-UHFFFAOYSA-N 429.653 7.432 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1[C@@H](O)[C@@H](O)CN1CCCC 145087309 RHZSUUFOVKTXQB-NPIJWRSCSA-N 439.725 6.247 30 1 IKEF CCCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253635458 QNKMYIQSQNNCRQ-IJGWSIIZSA-N 441.656 6.613 30 1 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RCBBZODSUBFKIX-XLIONFOSSA-N 444.670 5.548 30 1 IKEF Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Sc1ccccc1 103218488 WMCSRKXUQXGXMI-GZIVZEMBSA-N 432.880 5.251 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 104076712 XQLRVMIEVXUAFL-XMJLURMMSA-N 431.488 5.180 30 1 IKEF CCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCC 169622559 FLBGBXJBPLNKOK-SQFISAMPSA-N 434.837 12.115 30 1 IKEF C=C(C)[C@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O 206539976 QYPGFMLLGVPVHG-NCYFDYJISA-N 430.585 5.524 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257609925 WQGXAWDJSVWIOJ-RAVVTJGYSA-N 428.745 8.271 30 1 IKEF endogenous,in-man N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2ccc(F)cc2)c1 299866134 OLHINARPWOXBKB-UHFFFAOYSA-N 430.432 5.085 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cccc(Cl)c23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327943 IMQCINLVGSTTIM-ZCYQVOJMSA-N 446.865 5.834 30 1 IKEF N#CC[C@@]1(c2cc3cccnc3s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375957 WCZIFIKWOMWOQS-URXFXBBRSA-N 430.460 5.309 30 1 IKEF N#Cc1cccnc1Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585188 BOCHUDBMVVOOQZ-WIOPSUGQSA-N 436.423 5.154 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2cccc(C(F)(F)F)c2)N1 587711835 IODTVNWESUOYHT-XODWSEBVSA-N 430.239 5.165 30 1 IKEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C(F)(F)F)o1 587717051 FFLHSEAJRFKYBA-XYZCENFISA-N 431.227 5.200 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C#N)c(C#N)cc2[nH]1 587964799 IDGRBNDYLICXTC-UZOVGKRBSA-N 442.607 6.243 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12c1cc(OC)ccc1CCN2C(C)C 962093779 PYUOAMVPGNJAGJ-XTEPFMGCSA-N 434.624 6.195 30 1 IKEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 1857583553 NBUPTYNWLVUUKL-UHFFFAOYSA-N 436.247 5.228 30 1 IKEF CC1(C)CCC2=C(C1)C1=C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)[C@@]1(C)CC2=O 2356467208 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CCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100822741 VHQDWLQRQWSIDD-GGQWBCBCSA-N 427.629 6.223 30 1 IKEF N#Cc1cc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2cc1C(F)(F)F 587015615 SGFSOWXFWSOHNP-UHFFFAOYSA-N 439.249 6.551 30 1 IKEF N#Cc1ccc2c(C(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)coc2c1 587278560 QWHOPGWFCHNSGG-UHFFFAOYSA-N 438.390 5.325 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587734619 RVINBHSGOOIGDQ-YWLHZUOCSA-N 443.360 5.734 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587735694 XFUDVJSHXAXIBS-XMHCIUCPSA-N 429.333 5.046 30 1 IKEF C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OCC 587800884 HVZVORUEDIMRBN-JLCFBVMHSA-N 448.376 5.738 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 587880948 HFUYBPNYJCRYIZ-UHFFFAOYSA-N 438.354 5.591 30 1 IKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1ccc(CCCC)cc1Br 587937324 PWDJZYKUEZTUKQ-UHFFFAOYSA-N 426.354 6.520 30 1 IKEF CC(C)c1ccc([C@@]2(CC#N)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962956974 MKBSWUSIILJRSK-XMMPIXPASA-N 428.498 5.637 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@H](OC(=N)O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857600024 WVTQFQNMVNFRPH-ZEZDXWPOSA-N 429.604 7.802 30 1 IKEF COc1ccc([C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857656296 MINBBKWEUIHJBK-VXKWHMMOSA-N 432.321 5.358 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356303537 XTCFYHGQQPCUJI-QIRSHLFCSA-N 444.744 7.386 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356398157 WKGZULGVHKNPMH-CTQHBAQWSA-N 426.729 8.335 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC 2356482301 IZFDLYIVDDBPEE-BZHHZQMQSA-N 428.701 6.916 30 1 IKEF CCCCCCC=CCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 2356506018 XKQAXAQTOYMDTP-RUZDIDTESA-N 445.644 6.542 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C([C@H](O)C[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C 2356638552 IWSQIMKLMWQADE-MSNICIEESA-N 428.657 5.849 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356647241 GFTSVPYPUNKPOP-SIUMTBPOSA-N 428.701 7.204 30 1 IKEF C=CCO[C@@H](Cc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968773 LXTIFZGYEFYLBT-NDEPHWFRSA-N 425.572 6.764 30 1 IKEF N#Cc1cccc([C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)N2C23CC4CC(CC(C4)C2)C3)c1 17258144 OYWCELLDCGQESS-PSEWHUDHSA-N 428.492 5.128 30 1 IKEF COc1c(C)cc(/C(=C\CCCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC 28711719 MXTMORGVKVRRJG-FBHDLOMBSA-N 447.560 5.525 30 1 IKEF C=C(C)[C@@]1(O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C 59779568 XXSYFCQOXNPTRZ-STHPEILVSA-N 442.728 7.140 30 1 IKEF Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1cc(Br)c(O)c(Br)c1 95595166 XNIIMHCDNGBMNS-ZVBGSRNCSA-N 441.163 5.979 30 1 IKEF N#C[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1 95869310 CEQJVFWGURJRCC-SDHSZQHLSA-N 441.531 5.473 30 1 IKEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H]1SCCS[C@@H]1CC3)CC2 101103229 DDGNZGCNNSGECT-KGFBWQSRSA-N 440.634 5.258 30 1 IKEF CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc(N(C)C)cc1 103245886 MWQGPICEXURALY-NDEPHWFRSA-N 443.566 5.449 30 1 IKEF CCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCCCC 136813174 IYVAWSBBFOUAIM-IOWSJCHKSA-N 436.853 12.051 30 1 IKEF CCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC 169622310 MFGDTEVMOTZMGZ-VJQXEWNVSA-N 448.776 10.264 30 1 IKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(Cl)cc1 299829668 VAVKRIQWVKQCIB-KXVAXBNOSA-N 434.064 7.948 30 1 IKEF C[N@@+]1(CCC2CCCCC2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299845867 JGZPNRUKZCVELA-LKXWPLMQSA-N 441.683 7.244 30 1 IKEF Cn1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587341573 JVHTXKQXGUMVCN-AZGAKELHSA-N 426.447 5.191 30 1 IKEF N#Cc1cccnc1Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585182 BOCHUDBMVVOOQZ-DHLKQENFSA-N 436.423 5.154 30 1 IKEF CCn1c(-c2ccccc2)c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c2ccccc21 587650691 RHDWZPZKOMYNNW-UHFFFAOYSA-N 439.540 5.752 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cccc(C#N)c2[nH]1 587958104 AIQHNBNUVKRJDW-UUQHCRCUSA-N 427.636 8.289 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(Cc3ccccc3)CC2)c1 1772624324 LTNWYOZQSJWOQB-UHFFFAOYSA-N 446.982 6.092 30 1 IKEF C=C(CCC=C(CCC=C(C)C)C(=O)O)[C@H](O)CCC(C)=CCc1cc(O)cc(C)c1O 2356718886 IXCLUNZMXGNIDX-RUZDIDTESA-N 442.596 6.130 30 1 IKEF C=C1CC[C@H]2O[C@H]1CCC(C)=CC[C@]1(C)C(=O)C(O)=C([C@@H](C)COC(C)=O)[C@H]1CC=C2C 2356750726 APCDRCIHROIXMD-NWSFAVSWSA-N 442.596 5.773 30 1 IKEF COc1cccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)c1OC 22341113 UIFMZEGUWGBGMX-GBXCKJPGSA-N 438.483 6.044 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@H]1O 38968889 PSWKLSOBPNHZSY-CCZMPDHZSA-N 430.673 5.951 30 1 IKEF C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCC)cc1 43411815 XRSONUYVKDYJPQ-KNTRCKAVSA-N 444.612 6.662 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255214603 HCUKNXBLSIDEJS-DDPUMQDUSA-N 438.740 8.623 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 587229145 AITIUAGMTMXGHR-UHFFFAOYSA-N 425.495 6.415 30 1 IKEF C#CCN[C@H]1CCc2c(OCCc3cccc(NC(=O)c4ccc(Cl)cc4)c3)cccc21 1857643980 FRIUBBKJDOTFNB-VWLOTQADSA-N 444.962 5.424 30 1 IKEF COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)cc2OC)cc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c1ccc(O)c(OC)c1 2356455559 YLUYEWZYNOBVNN-UHFFFAOYSA-N 444.700 9.181 30 1 IKEF C[C@H](C=O)CCCCCC[C@@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356667801 QGOVYTINXNFUSS-AYRHNUGRSA-N 449.615 5.929 30 1 IKEF N#Cc1c(-c2ccccc2F)cc(C2CC2)nc1SCCN1C(=O)c2ccccc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c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 58582710 FWQDRPOBGCRTNO-UHFFFAOYSA-N 439.442 5.476 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@@](C)(O)C[C@H]4[C@]3(C)CC[C@@]21C 66100553 LLINHWDEBZOLGN-UNQYGWCUSA-N 436.592 5.537 30 1 IKEF biogenic,in-vitro N#C[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(COc4ccccc4)nc23)C1 169312991 JEEGDOVMLNKHHA-KRWDZBQOSA-N 427.483 5.083 30 1 IKEF Fc1cccc([C@@H]2N[C@@H](c3cccc(F)c3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)c1 169338086 RARMFLMCRQIWII-CQJMVLFOSA-N 432.514 6.340 30 1 IKEF C=C(C)[C@H]1CC[C@@](C)(O)[C@@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)[C@H](C)CC)=C1O 195308906 SEHZNEFMBPPMQP-OLPKQLLRSA-N 444.612 5.915 30 1 IKEF C=C(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C 255260819 QHFSDWMTGMEFSZ-WWLSRMESSA-N 428.701 6.750 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]21C 255282189 XXIKKMLIDXLAIK-LLZOGBJJSA-N 436.592 6.239 30 1 IKEF Cc1ccc(-c2csc3ncnc(SCc4nc5cc(C#N)c(C#N)cc5[nH]4)c23)cc1 587040232 XXVYJHGBUQAWAV-UHFFFAOYSA-N 438.541 5.579 30 1 IKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587090579 YWWYKCPTKLDAFF-UHFFFAOYSA-N 442.281 6.067 30 1 IKEF COc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)c1 587626224 ROAFBMHTIXYPRO-UHFFFAOYSA-N 437.286 6.329 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(C)s2)cc1 1772634897 CRUVWUZOIQZQIC-QEOLOPRHSA-N 446.568 6.548 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@@H](OC(=N)O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857608002 WVTQFQNMVNFRPH-HFASVGIHSA-N 429.604 7.802 30 1 IKEF CN1CCC(=NNc2nc(-c3ccccc3)c(/N=N/c3ccc([N+](=O)[O-])cc3)s2)CC1 1857636735 FJVMOJQUJCYIMK-WJTDDFOZSA-N 435.513 5.627 30 1 IKEF CCCCC[C@]1(CC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@H](OC(C)=O)C[C@@H](O)CC1 2356433509 LLTJCIXXQOLQCK-VJPXLHPWSA-N 444.612 5.406 30 1 IKEF COc1ccc(C=C2CC[C@]3(C[C@@H]4CCCC[C@]4(O)O[C@H]3c3ccc(OC)cc3)C2=O)cc1 2356454406 LHZZMHLXKOFUGQ-ACNFANBVSA-N 448.559 5.477 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356579447 CORAIUAXWDSGOB-FSSBJZJNSA-N 428.657 6.620 30 1 IKEF Cc1cccc(C)c1/N=C(\O)[C@@H](/N=C(\O)CN1CC(O)=Nc2ccccc21)c1ccccc1 3625566 BFQDVKPEWOAVSM-VWLOTQADSA-N 442.519 5.697 30 1 IKEF C(#C[C@H]1CC[C@@H]1C#Cc1ccc(-c2cccs2)s1)c1ccc(-c2cccs2)s1 13383485 AJDPUENWMJCJEF-QZTJIDSGSA-N 432.660 7.696 30 1 IKEF biogenic CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CCCCNC(=O)OC)oc1=O 28396240 SSRFQFZTUQNNET-UGHMEUQFSA-N 433.545 5.241 30 1 IKEF CCO/N=C(\C)[C@H](Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O 28702634 PDJDJLSWRMOUQW-NQLRXCNRSA-N 440.471 5.024 30 1 IKEF CCCCCCCCCCOc1ccc(OC[C@H](O)COc2ccc(C(=O)O)cc2)cc1 36144257 JUBVMFKNYMYADX-JOCHJYFZSA-N 444.568 5.723 30 1 IKEF COc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1 64503972 KBSLIPFYYKMOAS-HYARGMPZSA-N 438.932 6.204 30 1 IKEF CCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 85974752 SVHQQAYRBUGTAF-UHFFFAOYSA-N 440.716 8.478 30 1 IKEF biogenic N#C[C@@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1c1ncc(-c2ccccc2)s1 95666928 DPPRWQKFOLVNFD-CUYJMHBOSA-N 441.531 5.473 30 1 IKEF CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937100 ICFXJOAKQGDRCT-RGNXSHSFSA-N 428.701 7.204 30 1 IKEF endogenous,in-man CC(C)[C@H](C)[C@H](C)[C@H](O)[C@]1(C)O[C@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 137408485 CIBBJGAKYYGAAG-OBSWJXJDSA-N 444.700 6.127 30 1 IKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC 169622710 MQARWVHIFSASCF-RWSKJCERSA-N 436.853 11.907 30 1 IKEF CC1=C[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C 253681669 CECZLHJZSYFSLY-RAYTVFFUSA-N 448.603 5.526 30 1 IKEF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@@](=O)c1ccccc1 299809844 QWMGYYFZIHRGPX-JEWPXJHNSA-N 443.008 5.216 30 1 IKEF N#C[C@]1(Cc2ccc(F)cc2)CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587331464 HEHUEGUFNVAFLO-IEUSDUHPSA-N 445.465 5.705 30 1 IKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)cc1C(F)(F)F 587865423 ZICZSUDHOXUWNB-UHFFFAOYSA-N 425.332 5.847 30 1 IKEF COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3ccc(Cl)cc3)C=C1C(C)=O)C2=O 1857636270 CEKKZIPGBWGHEP-SFTDATJTSA-N 435.951 5.602 30 1 IKEF COc1cc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)[nH]n2)cc(OC)c1OC 1857745384 CBJAKCBIMXUFGA-FNORWQNLSA-N 433.291 5.305 30 1 IKEF CC1=C2C[C@@]34CC[C@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@]12C=C[C@H]4[N@]3C[C@]31CC[C@@H]2CCCO 2356380474 HXGBGPLEVOVHQM-AGZHTMEHSA-N 431.664 5.868 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356383104 AJBZENLMTKDAEK-JPDFWGGBSA-N 442.728 6.996 30 1 IKEF CCCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1ccc(F)cc1F 14263832 XSQYACHSMLCRRI-UHFFFAOYSA-N 432.577 6.117 30 1 IKEF CC#CC#Cc1ccc(C#CCCOCCC#Cc2ccc(-c3cccs3)s2)s1 15149158 UYTVIUAWKKBAON-UHFFFAOYSA-N 430.619 6.113 30 1 IKEF biogenic CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28758585 YMQRRHUFVPWJAP-PTECHPNESA-N 428.661 5.232 30 1 IKEF CCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 38142610 WLYVFAOLHPVBSD-JOCHJYFZSA-N 449.555 5.258 30 1 IKEF O/N=C1/CC2(N3CCCC3)C[C@@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 40576302 WCOHEEIZINWFOB-QFMYZHEMSA-N 429.391 6.339 30 1 IKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2ccc(C#N)cc2)C1 82159516 YPPHWQKWCDCSMP-IEBWSBKVSA-N 443.551 5.180 30 1 IKEF C[N+]1(CCC2CCCCC2)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505005 JGZPNRUKZCVELA-RWRYBYQJSA-N 441.683 7.244 30 1 IKEF Cc1c(N[C@H]2CC[C@H](N)CC2)c(C#N)c2ccnn2c1Nc1ccc(-c2ccccc2)cc1 299811011 KWCLYXSRQBVWLA-HZCBDIJESA-N 436.563 5.607 30 1 IKEF CC1=C(C(=O)OC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299864632 MRVSVRYAUGLZPA-VWLOTQADSA-N 429.560 5.909 30 1 IKEF CCOc1cc2oc(=O)c(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2cc1Br 586997845 DFFLIIKLRIODDZ-UHFFFAOYSA-N 444.672 5.023 30 1 IKEF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)ccc2[nH]1 587092663 WLPSMVRFNIJNLO-UHFFFAOYSA-N 429.242 5.604 30 1 IKEF C#CCN(Cc1nc2ccc(F)c(C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190960 QLUMOJXSRGTZAN-UHFFFAOYSA-N 439.490 5.395 30 1 IKEF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587247770 SWCJCSFSJPAMMP-UHFFFAOYSA-N 433.309 5.612 30 1 IKEF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCc1ccccc1C#N 587501972 DETACIJWKBRDMA-SANMLTNESA-N 439.511 5.731 30 1 IKEF CC(C)(C)OC(=O)N1CC[C@@H](c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)C1 587627578 DGAPUQPPJXZBTB-SNVBAGLBSA-N 447.379 5.802 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587697452 WGBRIFRSNCRWNC-NSPYISDASA-N 440.740 5.439 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OCc2ccccc2)cc1 587876923 QJBNZVPTRCBGFF-UHFFFAOYSA-N 438.354 5.477 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)cc(OC(F)(F)F)c1 587914765 NLOQYVWMSFKBBW-UHFFFAOYSA-N 432.825 6.226 30 1 IKEF C=CCc1cccc2nc(CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)[nH]c12 587959602 MHWXDXYSKUIBKK-LRKAYDMASA-N 442.691 9.146 30 1 IKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3cccc(F)c3)c(-c3ccc(F)cc3F)n2)cc1 1857766645 RXERGSIGGJWJQK-KKMKTNMSSA-N 436.393 5.101 30 1 IKEF C=C(CCC=C(C)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C 2356530172 GQNLRMVMODTKOO-MUECTSLBSA-N 440.712 7.516 30 1 IKEF O=C(CCCCCCCCCCCCCCc1ccccc1)C1=C(O)CC[C@@H](O)C1=O 2356563857 OPBCNSVNRHISNZ-RUZDIDTESA-N 428.613 6.405 30 1 IKEF CC(=O)O[C@]12C[C@H](C)[C@H](c3ccccc3)[C@@H]1C=C(CO)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C 2356698857 RAFVFJZIZJRLDN-NYNXCUSMSA-N 436.592 5.228 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@](C)(CCC=O)[C@H](C=C(C)C)C[C@]12C 2356700942 NPIKKLNQRYGBDJ-BWJMSXJISA-N 426.729 8.789 30 1 IKEF C#C[C@@H](O)CCCCCCCCCC#CCCCC#CCCCCCCC=C[C@@H](O)C#C 2356815799 CVIVQSQJECBERF-XZWHSSHBSA-N 436.680 6.559 30 1 IKEF C=CC[C@@]1(c2ccccc2)Oc2ccc(C)cc2-c2nc3cc(Cl)c(Cl)cc3nc21 8019864 ZDKALHSWTALAHT-VWLOTQADSA-N 433.338 7.124 30 1 IKEF O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3cc(F)ccc3n2)cc1)C1CCCCC1 13557807 HYCWMLYFOHMZCY-DKEDDZTCSA-N 436.483 5.661 30 1 IKEF CCCCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC 14087786 ZAZVXQPEOBBYRY-UHFFFAOYSA-N 449.676 7.768 30 1 IKEF COc1cc2c(c(O)c1C/C=C(/C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2 15273810 ZJTHOPGQZOXEJX-GRSHGNNSSA-N 433.548 5.014 30 1 IKEF endogenous,in-man C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 33830419 MHGLNDDJLDJDBG-SRFRYMCVSA-N 442.728 7.140 30 1 IKEF CCCCCCCCCCCCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O 34800500 UJNFHGBIBLDGSH-AIZYDUAKSA-N 438.649 6.415 30 1 IKEF N#Cc1ccc(Oc2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 84722862 VFZZEOPVEMWVJV-UHFFFAOYSA-N 445.828 6.344 30 1 IKEF C[C@H]1CCC=C2C(=O)C=C([C@]3(CO)CCC(=O)C4=C3C(=O)C3=CCC[C@H](C)[C@@]3(C)C4)C[C@@]21C 84727991 VLCSIFSMIWUJKZ-CRNTUMJBSA-N 448.603 5.222 30 1 IKEF N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 84758389 DDVZOQBOMNLWSS-UHFFFAOYSA-N 427.485 5.339 30 1 IKEF COc1ccc(F)cc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176805 POLFQPJGLWCJIW-QHCPKHFHSA-N 449.478 5.528 30 1 IKEF C[C@@H]1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21 96272605 OPXBQSZSYWOVOU-DQISHPHMSA-N 428.517 5.770 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@]45C[C@@]42CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@H]52)OC(=O)CC[C@@]13C 140598447 NIBNZFYWFTYEOH-PVNAESMGSA-N 438.696 7.569 30 1 IKEF CCCCCCCCCCCCCCc1cc2c(O)nc(O)nc2nc1C(F)(F)F 587368762 OJMBYXLDXKDQNJ-UHFFFAOYSA-N 427.511 6.698 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693273 NCFAAHRKTBFBPS-MGNBDDOMSA-N 443.143 5.531 30 1 IKEF Cc1ccc(NC(=O)OC(C)(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880411 ZGYNVROVPUVROF-UHFFFAOYSA-N 447.362 5.359 30 1 IKEF COc1cc(-c2nc(/C=C/C(=O)c3ccc(F)cc3)cc3c2[nH]c2ccccc23)ccc1F 1857774343 DUFRWORRVQMRJG-ACCUITESSA-N 440.449 6.566 30 1 IKEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC(=O)C12CC3CC(CC(C3)C1)C2 2356400008 NCXAMLZZPQRJGY-IBXCQHLHSA-N 436.636 6.256 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356422868 WDGHOCRUYGWLGY-UOCAFUNOSA-N 428.701 6.750 30 1 IKEF CC(C)=CCCC(C)=C[C@@H](O)[C@H](O)C(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O 2356454617 QVPQLWXTCHXBRT-XNMGPUDCSA-N 426.597 5.488 30 1 IKEF COc1c2c(c(CC=C(C)C)c(O)c1C(=O)C=Cc1c(O)cccc1O)OC(C)(C)C=C2 2356585280 KUGIAZMVBJNSTD-UHFFFAOYSA-N 436.504 5.401 30 1 IKEF C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356739247 MIMFGBDIMNNWHS-PWVOYOMGSA-N 438.740 8.213 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=NCCCN4CCCC4)CC[C@H]32)C1 2356822989 GHSYWLKHFMASTM-FLKASFRGSA-N 440.672 5.808 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)cc(OC)c1OC 14945476 HGPBBNDSZXAUKO-SNAWJCMRSA-N 438.487 5.441 30 1 IKEF c1ccc(-c2cc(N/C(=N\c3nccs3)NC3CCCCC3)c3ccccc3n2)cc1 26149757 SLKOIDPPRRTDAD-UHFFFAOYSA-N 427.577 6.380 30 1 IKEF C=CCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 36271666 HPSSRTPUHUQSTC-UARRHKHWSA-N 441.518 5.041 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 40430167 HHUONKOYXSHOJU-OYHNWAKOSA-N 442.342 5.528 30 1 IKEF O=C(/C(=C\c1c(O)cc(O)cc1O)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1 64553194 DUYUWDFRLPKJDQ-SRZZPIQSSA-N 447.339 6.267 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)O 85576316 RPAOEHFOGLEBTJ-FQEVSTJZSA-N 438.542 5.261 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCC[C@H](O)CCCC[C@@H](O)CCCC 86050716 YTIQKMYWJINMJB-NSOVKSMOSA-N 426.770 9.110 30 1 IKEF biogenic [N-]=[N+]=Nc1ccc(C[C@H]2C(=O)O[C@@H](Cc3ccccc3)[C@H]3[C@@H]4C=CCCC=C4CN23)cc1 95808720 YLSNJLATXXWKMQ-WSOYEBOPSA-N 426.520 5.284 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299820368 OPEDKDZTBILGTO-AUWVMFMUSA-N 430.677 5.601 30 1 IKEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C(F)(F)F)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587272020 NFMPYUUSLGORSY-JZKQVHKSSA-N 439.397 5.497 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)c(C(F)(F)F)c2)N1 587710466 GLUVCWDBEKCPDY-XTZNXHDOSA-N 445.229 5.438 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C 1772601947 NRHLWSSLEWBDSX-CWRADTAVSA-N 442.728 7.306 30 1 IKEF COc1ccc(C(=O)/C=C/c2ccc(OCCCN3CCc4ccccc43)c(OC)c2)cc1 1772653785 YRRPPWAVUNXBTB-RIYZIHGNSA-N 443.543 5.432 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2ccc([N+](=O)[O-])cc21 1857632526 CWLUUPTULYDXRF-UHFFFAOYSA-N 443.588 5.639 30 1 IKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 1857745472 DOLMCDOJZDXBED-QHCPKHFHSA-N 439.065 6.646 30 1 IKEF C=C[C@@H](CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356415508 NKNWJEOLKJNRTG-JWAROFALSA-N 428.701 6.916 30 1 IKEF C=C(C)C=Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(OC)c(CCC(C)(C)O)c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c1c(O)cc(O)c2c1O[C@H](c1c(O)cc(O)cc1O)CC2=O 15212558 OGLNLIXNHKHDEO-PEBXRYMYSA-N 440.492 5.012 30 1 IKEF biogenic CC(C)=CC[C@@H](OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28770202 HBPDRSMVJOWMOP-HSZRJFAPSA-N 442.467 5.138 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H](c4ccccc4)C2)[C@]13C(=O)O 102223679 CYJISELXMMZBFJ-HAFWXCSOSA-N 447.575 5.429 30 1 IKEF CCCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 169713956 RGCRAJJRVXNDPO-XYGLPSKVSA-N 444.704 6.037 30 1 IKEF CCCCCCCCOc1cc2nc([C@@H]3CCCO[C@@H]3CC)[nH]c2cc1Br 586909445 DYUUNSBKIPDHNK-OXQOHEQNSA-N 437.422 6.737 30 1 IKEF CCCCCCCOc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 587096632 MDNUTFHVWLUPNB-UHFFFAOYSA-N 435.567 7.771 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575006 ZVQBWMVSOFNYOY-LSYYVWMOSA-N 433.463 5.478 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@H](C#N)c2ccccc2)(C(F)(F)F)N1 587702010 DEGQNCZTKYBJFG-PZDGAKPMSA-N 427.239 5.187 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc(C#N)c3)c2O)N1 587730527 FPXRDAXSCAZHLG-DMZKTXOQSA-N 437.312 5.456 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2ccc(C#N)cc2)N1 587735071 OWFUKZCHOCVDRZ-LFVRLGFBSA-N 439.303 5.425 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@@]3(C[C@@H](C)[C@]2(C)C1)N[C@@H](C)Cc1ccc(F)c(Br)c13 587816550 ADSCNQMHTNWFGB-GZEMEDCNSA-N 432.421 6.666 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc2c(C)c(Cl)ccc2c1O 587914413 FIQQNFMPVJMSBV-UHFFFAOYSA-N 426.221 5.983 30 1 IKEF COc1ccc(C2=Cc3ccc(F)cc3[C@@H](CC(=O)[C@H](C)O)N2c2ccc(C#N)cc2)cc1 653801339 SDOPICGOSDDNSF-MRDQGFSESA-N 442.490 5.105 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)O[C@H](C)[C@@H](C)O3)c2ccc(OC)cc21 1857747573 CCOWUYIZMIFDLC-FGZHOGPDSA-N 442.644 6.126 30 1 IKEF CC(=O)OCC1=C[C@]2(C=C(C)C[C@H](C=C(C)CCC=C(C)C)O2)O[C@@H]2C=C(C)C(=O)C[C@H]12 2356417612 GNGXWIVFTPSTEP-NAUAGNGCSA-N 440.580 5.534 30 1 IKEF C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356429326 RGXILLPTQFRUJD-NWAFJSDCSA-N 428.657 5.274 30 1 IKEF CC(C)[C@]1(C[C@@H](O)[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 2356499644 HSIYMXBCXHMAKX-WPXXZYHCSA-N 430.673 5.738 30 1 IKEF C=C[C@](O)(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356579196 UESONZGKPQKRMY-JXLNLAOYSA-N 426.685 6.692 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@H](O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C 2356597743 TVYHTITYAHKAKA-IHSNMPDYSA-N 446.716 6.111 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356745642 NNBFVQGAQFOUGZ-UXSLADKJSA-N 430.673 5.496 30 1 IKEF CCCCCCCn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)N3CCOCC3)cc21 43273672 KHICDLPRRGTJDO-UHFFFAOYSA-N 436.474 5.849 30 1 IKEF CCCO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Cl)c(C(C)C)c(Cl)c21 64559098 NQWQGHJEDNRFBX-KKXXGYEISA-N 440.411 6.800 30 1 IKEF C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1ccnc1 66101563 GSSRHUQSZRAIFE-JWAKRVLXSA-N 436.726 5.786 30 1 IKEF CCCCCCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 73140422 WGXYWHLPSALFHC-UHFFFAOYSA-N 438.636 5.964 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c[nH]c5ccc(CCCC)cc45)[C@H]3C[C@H]12 82052999 UGANVKAVVQFCAX-HNJUOUDUSA-N 448.651 5.957 30 1 IKEF COc1ccc(C(=O)c2ccccc2)c(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)c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endogenous,in-man N#CC[C@@]1(c2c(Cl)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324936 AZKTZJNBUCTRKV-NZQKXSOJSA-N 442.273 6.006 30 1 IKEF CCC#CCOc1cc(Br)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502723 MUEOAKIUWULSKY-QHCPKHFHSA-N 439.349 5.827 30 1 IKEF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)cn1 587625356 BKQSHELMZNPSKS-UHFFFAOYSA-N 425.279 5.537 30 1 IKEF CC(C)c1ccc(/C=C/C(=O)c2cccc(NC(=O)c3cc(-c4ccncc4)[nH]n3)c2)cc1 1772616868 GOQPJSGBEXDYCY-DHZHZOJOSA-N 436.515 5.744 30 1 IKEF C=C(C)[C@@H](CO)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356560145 OMSQHPKNHFHAKB-SSEXGKCCSA-N 426.729 9.433 30 1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCN1CN(C)c2ncnc(NO)c21 2356823164 GJMQQXVKCGNERK-UZINWLIJSA-N 439.648 6.017 30 1 IKEF C=CC[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)(C)O)[C@@]2(C)CC[C@H]1O 13602221 ZCSMFMVRPXAXAB-QFBOWRKTSA-N 444.744 7.386 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 40584217 HXCVTTSIJYSHGE-LJFZKKFOSA-N 444.744 8.080 30 1 IKEF CCCCCCCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC)[C@H]1c1ccccc1[N+](=O)[O-] 43274200 NSJBLJNFEACUIG-OAQYLSRUSA-N 445.516 5.314 30 1 IKEF N#C[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95869226 HVCGEQUHYDVYIT-CCDWMCETSA-N 441.531 5.473 30 1 IKEF CO/C(O)=C(/C=N/c1ccc(Oc2ccccc2OC(C)C)nc1)NC(=O)c1ccccc1 100028558 LLCKZIYPEXFKQN-POLRKIHTSA-N 447.491 5.167 30 1 IKEF CCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163453298 VHQDWLQRQWSIDD-BJBPZYSMSA-N 427.629 6.223 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2cnccc2c2ccccc12 169337270 LQSAGUVXENFULA-GDLZYMKVSA-N 434.668 7.664 30 1 IKEF C[C@H]([C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](O)C#C[Si](C)(C)C 253633083 HMFSWDGYRMKNIS-MPZVJCESSA-N 428.733 5.804 30 1 IKEF CCCCN1C[C@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)N(CC)CC)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 253633460 GCNIAMGXSPUREJ-OJBFAIPGSA-N 428.661 5.282 30 1 IKEF C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 255217600 HKRMRIDUAZDXGO-QKQDAPADSA-N 440.712 7.754 30 1 IKEF C=C(CC[C@@H](C)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255232126 MDXMAOTXMIYWSS-FKGUWVGXSA-N 426.729 8.025 30 1 IKEF C=C(/C=C/[C@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 255234915 MKNJPGLHIWWFOQ-COVNCQIGSA-N 438.696 7.902 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 257620712 XHOGEOQSRLNKKB-WXZNDXTLSA-N 442.728 6.997 30 1 IKEF endogenous,in-man C=CCc1cccc2nc([C@H](C)Oc3ccc(Oc4ccc(Cl)cc4Cl)cc3)[nH]c12 587056713 TUYATXSPQMAQBH-HNNXBMFYSA-N 439.342 7.531 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2Br)N1 587680696 VEKWEWHZZDGNNS-VOJFVSQTSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(C(F)(F)F)c2)N1 587714688 WQQKVOXCAVPLDM-ZMZPIMSZSA-N 427.239 5.298 30 1 IKEF CC(=O)c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883615 PEIXAZRIWRKAMD-UHFFFAOYSA-N 436.338 5.573 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C2(NC(=O)OCc3ccccc3)CC2)cc1 587906117 RGMKBDNDCKBUDM-UHFFFAOYSA-N 431.919 5.664 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C/c3ccc(C)o3)cc(C(=O)O)c2c1 587908624 CYDXXGZMSVJLGE-CSKARUKUSA-N 443.886 6.067 30 1 IKEF CC(C)CNc1ccc2c(c1)sc1c(NCC(C)C)c(C#N)c3nc4ccccc4n3c12 1772655551 MDMBDIAJRIJLEN-UHFFFAOYSA-N 441.604 6.863 30 1 IKEF C=C1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356375225 WJLHNBLWQUYSAS-CRWCHHKZSA-N 444.612 5.212 30 1 IKEF C=C(CC[C@H](CC)C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356444153 MZJZIPJMIJVQMH-PIWJFMRJSA-N 440.756 8.415 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 2356473093 SGBNYANGOPKPRX-FOOJCXTOSA-N 438.652 6.655 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356626380 VWQAUBJBEMSAFZ-VUJCXTMASA-N 440.672 5.351 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]34C)[C@H]12 2356823389 GMEHQQHIJLUFQD-AMIRSHGXSA-N 440.712 7.204 30 1 IKEF COc1ccc([C@@H]2CC(=O)C(c3ccc(C(F)(F)F)cc3)=CN2Cc2ccccc2)cc1 199716819 AGYFHQPAWAQJGQ-DEOSSOPVSA-N 437.461 6.271 30 3 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13489613 DYDSFPPSNIDLGG-RUZDIDTESA-N 439.906 5.185 30 1 IKEF N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1NCc1ccc(Cl)cc1Cl 26270215 PQKXHWPDHRXNNM-OWOJBTEDSA-N 431.326 6.591 30 1 IKEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1ccc(O)cc1)C3=O)C2(C)C 38239897 UVTWWFUHWIXLFC-BURXARODSA-N 435.608 5.316 30 1 IKEF CCCCCCCC/C=C/CCCCCCC[C@H]1CO[C@@H](COP(=O)(O)O)CO1 43504325 TVVRIAJJGSYLCC-TXLWKQMCSA-N 434.554 5.917 30 1 IKEF C=C(C(=O)C[C@H](C)[C@H]1C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 44360546 ZBIUJNBNGDFYLA-AVPOIEQOSA-N 440.668 5.993 30 1 IKEF CCCCCC(C)(C)OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575881 CQIXBWTXKFBTTG-JTQLQIEISA-N 442.265 5.924 30 1 IKEF biogenic COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(OC)cc2)cc1 71341648 XYUDINTZRFJPNE-JLVWRENBSA-N 430.500 5.788 30 1 IKEF N#C[C@H](c1nc2ccccc2s1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73351279 HSDDURGFEAIWJW-SFHVURJKSA-N 442.931 5.363 30 1 IKEF CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccccc2)c1C 82158016 RURVELHOKKGHRM-UHFFFAOYSA-N 425.613 6.884 30 1 IKEF Cc1cc(O/N=C2\CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C2)ccc1[N+](=O)[O-] 118938971 QRWHDEQCFZSNTH-PVGSUHDKSA-N 440.584 6.042 30 1 IKEF Cc1ccccc1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 169360481 IRCWZGVXWBZGSV-RWUWXTNRSA-N 449.591 5.422 30 1 IKEF C=C1CC[C@@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 238732899 XWMMEBCFHUKHEX-RPHDWZGQSA-N 426.729 8.025 30 1 IKEF C=C[C@H](O)c1cc(C)ccc1/C=C\C=C\C=C\C(C)=C\Cc1oc(=O)c(C)c(OC)c1C 238740681 TVPGQJSFVJOUJO-AFRLJOBRSA-N 432.560 6.108 30 1 IKEF C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255205572 DGSFHNTYGAUZML-YJSQRPAZSA-N 426.729 8.191 30 1 IKEF C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]21C 255213025 GNYTVUIWRDTSAZ-YKKLTTKLSA-N 442.684 6.335 30 1 IKEF COc1ccc(/C=C2\S/C(=N\c3csc(-c4ccc(Cl)cc4)c3)NC2=O)cc1 299866739 WNUNKUIFYAQDCA-GRSHGNNSSA-N 426.950 5.969 30 1 IKEF FC(F)(F)Sc1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1 587092188 BCVUWMQCMRDLBE-UHFFFAOYSA-N 430.295 6.879 30 1 IKEF CCCCCCCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587595158 JIAMHTPLZNEETK-IGKIAQTJSA-N 432.516 6.444 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587734617 RVINBHSGOOIGDQ-USUZMCNESA-N 443.360 5.734 30 1 IKEF C[C@H](C#N)c1cccc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587735983 XTTWFEXQJZGONV-RYUVBPIJSA-N 449.367 6.041 30 1 IKEF CCCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815124 YQTBCFRMZYSIDT-HOYKHHGWSA-N 432.421 7.117 30 1 IKEF CCCCCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1 1857564755 ZXEINGKQZFYYOF-UHFFFAOYSA-N 448.604 5.307 30 1 IKEF C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC=C2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356524848 PQGYSOHOYASSJV-BLHHRNBJSA-N 426.729 8.191 30 1 IKEF C=C(C(C)C)[C@H](CC)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356677631 GZYZMUDEXLFIHC-JYIOTOPRSA-N 426.729 8.191 30 1 IKEF C=CCCCOC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473444 DSQSZBYLXUBISF-HSZRJFAPSA-N 438.476 5.115 30 1 IKEF CCOc1ccccc1-c1ccc(-c2nc3ccccc3c(N[C@H](C)C(=O)O)c2C#N)cc1 28897655 UXDIQNWZOHMMMV-QGZVFWFLSA-N 437.499 5.724 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)ccc1Cl 40957590 SMIUFYUDIQTRLI-OYHNWAKOSA-N 442.342 5.528 30 1 IKEF CCCCCCCCCCCCCCCCCCN[C@H]1CCc2cccc(OC)c2C1 42923393 XXPQJQRQRKPBPZ-MHZLTWQESA-N 429.733 8.404 30 1 IKEF CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCc2cccnc2)cc1 43411881 ZHJNVVXSMYLVCS-DARPEHSRSA-N 437.624 7.528 30 1 IKEF CCOC(=O)[C@@H](C#N)/N=N/c1[nH]nc(N)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1 49677900 YKVSCZBZUKUTGG-FCCLEMKUSA-N 430.432 5.362 30 1 IKEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)N(C1CCCCC1)C1CCCCC1 68573564 HKJHYGPPIAQQRN-UHFFFAOYSA-N 442.366 6.089 30 1 IKEF biogenic COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(C)cc2C)cc1 71332956 IVWDITPBNXENAP-YFLNMOBYSA-N 428.528 6.396 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@](C)(CCC=C(C)C)O3)cc1OC 95589497 LCZGFRSDMXLRMU-HSDHKRTLSA-N 434.532 6.216 30 1 IKEF CC1=CC(=O)[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 238750400 PVKQKARZQXCEBC-VJKWEWLPSA-N 438.696 7.412 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3[C@@H]4CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@H]12 255214502 HAYCNSZZJNDWHL-LXKYPGBGSA-N 428.657 6.309 30 1 IKEF O=C1C=C(NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21 299830380 IKGNUTZEJZTSQS-UHFFFAOYSA-N 445.950 5.122 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(Cc3ccccc3Cl)c1C)O2 587379815 WYJRFTUYLLYNTC-VWLOTQADSA-N 433.939 5.472 30 1 IKEF C#CCOc1ccc(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)cc1 587563802 KWHGDJRRKAHCQK-UHFFFAOYSA-N 433.305 5.583 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)ncn2C1CCCCC1 587886428 HBMYLLQIKFFRGQ-UHFFFAOYSA-N 440.374 5.559 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(O)nc(S)nc2[nH]1 587965696 VKQNYWLYFZNMEJ-DXKDUDRNSA-N 442.629 5.284 30 1 IKEF CC(C)(C)[C@]1([C@@H](C#N)C(=S)Nc2ccccc2)NCCc2cc(-c3ccccc3)ccc21 962667363 LNUNRJPBIAOZFH-LSYYVWMOSA-N 439.628 6.320 30 1 IKEF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@@H]4C(C)(C)C(=O)C=C[C@@]42C)O3)cc1 2356323393 BOMYZLARCFYSCM-SEEQBUNISA-N 434.532 5.207 30 1 IKEF C=C1CC[C@]2(C(C)=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356773577 COZIVVOWIJOTOP-YJWDFKAOSA-N 432.604 6.732 30 1 IKEF O=[N+]([O-])c1cc(/C(Cc2ccccc2)=N\Nc2ccc(C(F)(F)F)cc2)cc(O)c1O 13472287 UUNOPSSIQSNGKF-ONUIUJJFSA-N 431.370 5.084 30 1 IKEF Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1-3 28966791 FTQFVULBQYEMBI-NYYWCZLTSA-N 426.903 6.187 30 1 IKEF CCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C 34801733 DGYOAFGUADSYMB-IFMALSPDSA-N 440.669 5.445 30 1 IKEF CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NCCCCCC 44265609 DSJFYEMTBFDJSF-GDLZYMKVSA-N 431.749 8.833 30 1 IKEF Clc1cccc(Cl)c1/C=N/N=c1ccn(Cc2c(Cl)cccc2Cl)cc1 45355804 DRRLMGZPIGNLJX-BHGWPJFGSA-N 425.146 6.085 30 1 IKEF CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 53296928 KYMWINPSXAWPKW-UHFFFAOYSA-N 440.760 9.342 30 1 IKEF biogenic C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1 62260376 LFBIANRJUBEHEF-PNHLWVRCSA-O 430.612 5.228 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@@H](C)CCCC 169622724 IJEHERDQWNPYBI-CONSDPRKSA-N 436.853 12.051 30 1 IKEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)[C@@H]1C#Cc1ccccc1 169715313 AABPBNJVYVWAJE-PKTZIBPZSA-N 443.543 5.061 30 1 IKEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OCC(C)C)c2ccc(O)c(OC)c2)c(OC)c1 206028447 LBIUKUPBYZDWBW-OSPHWJPCSA-N 430.541 5.328 30 1 IKEF C=C1[C@H](OC(=O)c2ccccc2)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 238783754 PZYCZXMRIHVUBG-UZVZUNBISA-N 436.592 5.964 30 1 IKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H]([C@]4(C)CO4)CC[C@]3(C)CC[C@]21C 255193456 AIGGYZGIEJLNPJ-XGCSWLPLSA-N 438.696 7.366 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)cc1 587625437 CMIJSTTYLXHKOO-UHFFFAOYSA-N 439.277 6.926 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(Br)c2)N1 587679162 MMGOOGJPXARCNB-VOJFVSQTSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587770903 KKUGHNMLGGDEHM-MCMMXHMISA-N 438.300 5.271 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587772521 VSDUWTXZNAACSQ-YEJXKQKISA-N 438.300 5.271 30 1 IKEF C=CCC[C@]1(/C=C/[C@@H]2C(C)=CCCC2(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812173 ISFZOKVCADOMJG-MCQDUEDCSA-N 446.448 7.223 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CNC1CCCCC1 587892533 ADPRSCCSGYVCKZ-UHFFFAOYSA-N 447.381 5.265 30 1 IKEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)N1Cc1ccco1 653880645 AVQRJULJNQREFE-ARCFYCQJSA-N 444.784 5.439 30 1 IKEF 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C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H]4CCCc5c4[nH]c4ccc(C)cc54)[C@H]3C[C@H]12 82051469 LJQXLSPSQISBRZ-QAAJRARYSA-N 432.608 5.758 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@]23C)C[C@H](O)C[C@@H]1O 83923455 JJWHREWZPKIMHU-XXRJLMLHSA-N 430.673 6.095 30 1 IKEF in-vitro C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C)C(C)C 118919837 TXNNVGFGCZGHTJ-WBIDQXDKSA-N 432.689 5.576 30 1 IKEF CCCCCCCCCC[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 169365406 RIHLEMRMITXTAP-TWRRUHOOSA-N 429.733 7.997 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1C[C@H]2O[C@]23C2=C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]13C 255287945 ZWJJZSZLOBLNHB-OYTBUNRDSA-N 426.641 5.433 30 1 IKEF CCOc1ccccc1N/N=C1\C(=O)N(c2cccc(-c3ccc(N(C)C)cc3)c2)N=C1C 299859547 IFFIOZVIEUYJHY-FVDSYPCUSA-N 441.535 5.009 30 1 IKEF CCCCCCCCCCc1c(-c2ccc3cc(N(C)C)ccc3c2)[nH]c2cc(F)ccc12 587636004 WTIPVGASJQEECF-UHFFFAOYSA-N 444.638 8.876 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C=CC(=Nc3ccc(N(C)C)cc3)C=C2)N1 587757436 UXBQVULSONGXQJ-NKTHEXPSSA-N 440.360 5.282 30 1 IKEF N#C[C@H](c1ccc(Cl)cc1Cl)[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962698018 CLSDWTYMMQWNJJ-XOKHGSTOSA-N 447.215 5.099 30 1 IKEF CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1 1772586438 SEPCISOBHKUUMZ-PXXPDPNMSA-N 434.488 5.156 30 1 IKEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCn2ccnc2)n2c1nc1ccccc12 1772615634 PKXDGEHKJZYCJD-UHFFFAOYSA-N 446.436 5.354 30 1 IKEF C=C[C@@H](CC[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356311488 VUZWRAWEQGTPGX-IEXIWXQISA-N 428.701 6.916 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](OC(C)=O)C[C@@H]1CC3)C(C)C 2356426239 QWRWBTVGCRGCNH-MNDGIFBQSA-N 440.712 8.270 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H]1C 2356735435 XUBCLKHKJZCPFZ-ZZLKWIGGSA-N 428.701 7.156 30 1 IKEF 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O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Br)ccc1Cl 587875516 WLZJWIRBWGCSPB-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)c(Br)c1 587894512 MXWHKGMSLQOSDD-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF Cc1nc(N[C@@H](C)c2cccc(-c3cncc(C#N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1 653679799 PYBZKNDDRRFLAW-SFHVURJKSA-N 445.526 6.613 30 1 IKEF C=CCc1ccc(O)c(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(CC=C)c2)c1 1911584986 YHIVQMPRWDKAME-UHFFFAOYSA-N 425.355 7.402 30 1 IKEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356421611 ONKLCMDSFPJYHC-QJOHUACISA-N 440.712 7.754 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356527119 WTDIIMLHUGIIHL-UVBUNUGDSA-N 430.673 5.496 30 1 IKEF CC(=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O)CC[C@@]1(C)CCC=C(C)[C@@H]1C 2356563363 ZFZOXCIPQCNIRP-PZGXJGMVSA-N 447.619 6.166 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)C=Cc2c(cc(C=Cc3ccc(O)c(O)c3)oc2=O)O1 2356585529 SJVTTXIXXHXZLO-SKCUWOTOSA-N 448.559 6.548 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@H](C)CC 2356585755 AWNJVVRFWCINLP-VMWDBWNNSA-N 426.729 8.191 30 1 IKEF C=C1[C@H]2C[C@@H]3C(=O)CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CCC(=C34)[C@@]2(C)CC[C@H]1O 2356600589 QKIDAKSZXWINRJ-WUINLJJISA-N 426.685 7.124 30 1 IKEF O=[N+]([O-])c1ccc(NN=C(C=CC=Cc2ccccc2)CCc2ccccc2)c([N+](=O)[O-])c1 2356845671 PLZYRRJHJQQGKB-UHFFFAOYSA-N 442.475 6.173 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2ccc(Cl)c(Cl)c2)c1 27725396 HUCQCKASNHFMAB-IBGZPJMESA-N 438.398 6.165 30 1 IKEF C#CCCC(=O)Nc1cccc(-c2cccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2)c1 45168117 KEFWGLZDSAMGMV-UHFFFAOYSA-N 433.433 6.268 30 1 IKEF Cc1cc(OCc2n[nH]c3ncccc23)cc(Oc2cc(Cl)cc(C#N)c2)c1Cl 45288105 JUDLDZOBZQVHDE-UHFFFAOYSA-N 425.275 5.816 30 1 IKEF CN1[C@@H](c2ccc(F)cc2)[C@@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 49032412 FIGBIJZXBHJNSF-XPCWZZLQSA-N 446.541 6.682 30 1 IKEF CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@]1(C)OC2=O 49757040 AJMOTYVQXGVOQB-SANMLTNESA-N 442.552 6.029 30 1 IKEF N#Cc1cccc(COc2cc(=O)c3c(O)c(OCc4cccc(Cl)c4)ccc3o2)c1 73129532 RBYGSVFUMJOYFW-UHFFFAOYSA-N 433.847 5.182 30 1 IKEF N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1 95897644 HVCGEQUHYDVYIT-UBFVSLLYSA-N 441.531 5.473 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 103543447 JJAPDLIPJXZZGV-FNBPXTNNSA-N 441.568 5.882 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 169316042 AIIXYCDTEGICEE-LGWYJBSXSA-N 439.603 5.204 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 169321661 OPEDKDZTBILGTO-SRQURLCESA-N 430.677 5.601 30 1 IKEF Cc1ccc([C@@H]2[C@@H]3CCC[C@@H](C3=NOCc3ccccc3)[C@@H](c3ccc(C)cc3)N2C)cc1 169322490 ZJOUKDVTIDMLID-RGTFROLJSA-N 438.615 7.020 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC 169622611 OXHQGGNIKKQETD-HKBQPEDESA-N 436.853 12.195 30 1 IKEF COc1ccc2nc3cc(Cl)ccc3c(N/C(C)=N/CCCN3CCCCC3)c2n1 299856560 CTQCPDNVZOVLCB-UHFFFAOYSA-N 425.964 5.151 30 1 IKEF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587120604 QLTDBKZFLMOOOG-UHFFFAOYSA-N 439.188 5.040 30 1 IKEF CCCCCCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355025 PLRYKGPZOBDVAP-XTEPFMGCSA-N 432.535 7.146 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587701204 AOTXYIHJABMNCV-FWOIEVBISA-N 444.135 5.335 30 1 IKEF CCOc1ccc(N/C=C2\C(=O)c3ccccc3[C@]23NCCc2cc(C)c(F)cc23)cc1 962297675 KTPBTUMCZHLYLO-HTCWZNLXSA-N 428.507 5.114 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(CO)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356462642 ZEUODJNSADRKJR-NWPXMILBSA-N 442.728 6.997 30 1 IKEF O=C(O)CCCC=CC#CCCCCCCCCC=C(Br)Br 2356627683 RYCNQYTYWZHHOH-UHFFFAOYSA-N 434.212 6.553 30 1 IKEF C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)[C@@H](OC(=O)C=C(C)CC)[C@@H]12 2356675162 JIHQHYGTRUPAHN-CUHINBDFSA-N 442.596 5.516 30 1 IKEF Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(Cl)cc2Cl)c1C#N 9390671 BBKOYDUGKMUKPK-UHFFFAOYSA-N 445.327 5.807 30 1 IKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)CCCCc3ccc(F)cc3)cc1OC2(C)C 34145203 OOVFJWSFGAWYFU-FQEVSTJZSA-N 447.594 6.311 30 1 IKEF CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 34801602 LUBDEAGTLSVIAU-UHFFFAOYSA-N 443.613 5.262 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccccc1-c1ccccc1 36349400 WEODFLYEFWLRGL-MDZDMXLPSA-N 433.680 9.330 30 1 IKEF C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 84713583 JPQKOFJOMMCDGV-SANMLTNESA-N 439.559 5.718 30 1 IKEF N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCCOCC3CCCCC3)cc2)CC1 142133250 OMGFMCBPQQHFLR-UHFFFAOYSA-N 443.632 5.632 30 1 IKEF Cc1cccc(Cc2nc3c(N4CCC[C@H](C#N)C4)ncc(-c4cccc(F)c4)c3[nH]2)c1 169312996 UWKSIPUNMQIKRL-LJQANCHMSA-N 425.511 5.403 30 1 IKEF CCCCCCCCCC[C@H](C)CCC[C@]1(C)C=C/C(=C2/C(=O)O[C@@H](CC(=O)O)C2=O)O1 211067059 GTHQWTZYJQZCCN-QOZNHZNQSA-N 448.600 5.892 30 1 IKEF C=C1CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238743858 UTSHJHGOFCOBMA-ZIOPVRLRSA-N 448.600 5.161 30 1 IKEF CC(C)=CC(=O)/C=C(\C)CCC/C(C)=C/CC/C(C)=C/Cn1cnc2c1c(=O)ncn2C 238757699 APRAKITZPJIQOL-BQQOVBDFSA-N 436.600 5.455 30 1 IKEF Cc1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C(F)(F)F)o1 587331954 REUQAGPHWPIFAH-DENIHFKCSA-N 445.368 5.620 30 1 IKEF CCCCCCCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587595159 JIAMHTPLZNEETK-RPLLCQBOSA-N 432.516 6.444 30 1 IKEF Cc1cc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c(C)o1 587626576 XJMZSFGRPGEESN-UHFFFAOYSA-N 443.265 6.665 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)sc1Br 587896310 KSVWCCOBDGXRFP-UHFFFAOYSA-N 437.573 5.181 30 1 IKEF Cc1nc2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1C(C)C 587896791 YTGLEHYOXLNEFF-UHFFFAOYSA-N 432.326 5.082 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2cc(C=O)c(-c3ccccc3)n2)cc1 587905724 GBODUZLEAUUSEY-UHFFFAOYSA-N 426.903 5.473 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1Br 587917325 HGJYYOJVPSKVGU-UHFFFAOYSA-N 447.497 5.116 30 1 IKEF O=C1CCC[C@]2(NCCc3cccc(-c4ccccc4)c32)/C1=C/Nc1ccc(Cl)cc1 962660459 CHRGPYAJVARSAV-OLIAQGHGSA-N 428.963 6.097 30 1 IKEF CC[C@@]1(Cc2ccc(Cl)cc2Cl)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189308 CMVFLTVUAWJWFF-CLJLJLNGSA-N 435.398 6.964 30 1 IKEF N#Cc1ccc(N2CC(CN3CCC([C@@](C#N)(c4ccccc4)C4CCCC4)CC3)C2)cc1 1857588030 CYEDNGNZORFGTK-LJAQVGFWSA-N 438.619 5.358 30 1 IKEF CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O 1857598564 ZNFAMHOVLGRTJF-BYYHNAKLSA-N 429.476 5.837 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C=O)C1 2356475219 TXZGYZBGLCFIQO-DHUCNMOESA-N 436.592 5.378 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@]1(C)CCn2c(C)nc3ncnc(c32)N1O 2356618983 PZPVZLOTCXXZBE-MFSGEVITSA-N 437.632 6.072 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)O[C@@]1(C)CCC1=C2C(=O)C=C2C[C@@H](O)CC[C@]21C 2356762683 MMDBFASABGRZQE-FNPQVOCYSA-N 442.640 5.495 30 1 IKEF Cc1ccccc1-c1cc([C@H](OCc2ccc(C(C)C)cc2)c2cncn2C)ccc1C#N 28337677 WDWQTILKTDXQON-LJAQVGFWSA-N 435.571 6.697 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)[C@H](C)CC[C@H]12 33917164 NXAIHHHELDCRMP-HMMCNLADSA-N 446.628 5.837 30 1 IKEF N#Cc1cc2c(O)c(-c3cccc(-c4csc5ccccc45)c3)c(O)nc2cc1Cl 36185242 JOCNNZDTMZKTMR-UHFFFAOYSA-N 428.900 6.720 30 1 IKEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc1 40401520 ZHVQEFBHTRSQCN-RUDMXATFSA-N 425.109 5.737 30 1 IKEF N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccn3)C2)cc1Cl 43059244 NNTNLZUSLGNCIJ-QFIPXVFZSA-N 437.374 5.541 30 1 IKEF CCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12 43409307 VSAHVPVFGRDHNN-OAQYLSRUSA-N 429.649 6.611 30 1 IKEF CCCCCCCNc1nc(NCCCCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)n1 43462862 TWGSAQJGTCHZKD-UHFFFAOYSA-N 443.596 6.288 30 1 IKEF CCOc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 82055669 UNRNDFRZFDMZQQ-SANMLTNESA-N 443.543 6.206 30 1 IKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]([C@@]4(C)CO4)CC[C@]3(C)CC[C@]21C 84709149 ASFHKKDANFQBBP-MHIFOCCPSA-N 440.712 7.446 30 1 IKEF CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)C)c1 85625147 AETDEGURRAQMDC-KXOMFBTKSA-N 444.656 7.128 30 1 IKEF biogenic,in-vitro CCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1 95578814 GLBHDBKJJWTLPC-UHFFFAOYSA-N 436.592 7.039 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2cccc(Cl)c2)c1 95579337 CDWGDHVMUBTLSL-QHCPKHFHSA-N 435.951 5.784 30 1 IKEF CC1=C2C[C@H]3[C@@H](CC[C@@H]4C/C(=N/O)CC[C@]34C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 96888400 CDHLHLMZNHWKLM-JCQSNSNCSA-N 440.672 5.941 30 1 IKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587191465 PMRSYRLSWUBTJB-SECBINFHSA-N 426.192 5.236 30 1 IKEF CCCCC1CCC([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587334520 IIIOPAFVOQUOEX-QEWAGMKQSA-N 435.539 6.539 30 1 IKEF N#CC[C@@]1(c2c(Cl)cccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545753 PFCILDJZFSEALP-KNQAVFIVSA-N 426.255 5.470 30 1 IKEF N#CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546344 JKKAEXWNCVSJRT-DENIHFKCSA-N 443.352 5.321 30 1 IKEF CCCCn1c(C)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587895312 FHDCLBGMOHKVBG-UHFFFAOYSA-N 446.353 5.301 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(C#N)c2[nH]1 587961985 WCSXXEHRTPTVOT-MDZDMXLPSA-N 435.700 9.185 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C(/C)CCC=C(C)C)[nH]c2cc1Br 587967666 IFNLWRYZHRIGIF-CYVLTUHYSA-N 447.461 8.214 30 1 IKEF CCCCCCCC[C@@]1(c2ccc(C3OCCO3)s2)NCCc2cc(C)c(F)cc21 962374848 MRRDRWYUHUZYSC-RUZDIDTESA-N 431.617 6.381 30 1 IKEF O=C1C=C[C@]2(C=C1c1ccc(C(F)(F)F)cc1)c1ccsc1CCN2Cc1ccco1 962707883 PDGCJYXTSRHJFD-QHCPKHFHSA-N 441.474 5.836 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1 963000913 XRSZHAQXLPIPQC-MUUNZHRXSA-N 432.677 7.586 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356417068 OPGVEUGCNGNPSX-XNZSJCRQSA-N 428.701 6.916 30 1 IKEF CCO[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 2356734337 HEAAUDFSVSNHTF-RJMKNOGRSA-N 436.592 5.701 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1C(=O)CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@]24O[C@@]134 2356789111 CXAIOGJTEZTHPI-OPNMEHKNSA-N 442.684 6.335 30 1 IKEF CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCC(=O)O)c1C 38155574 LZLFKPCLEZFYMX-UHFFFAOYSA-N 449.632 6.481 30 1 IKEF CCNC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC)CC[C@]4(C)[C@H]3CC[C@]12C 38802149 SNAZURKPPNBWIB-QSFKWANYSA-N 445.604 5.166 30 1 IKEF c1ccc([C@@H]2O[C@H]2CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 40862275 OLRXGSXPJRTSMA-VMPREFPWSA-N 439.603 5.332 30 1 IKEF CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@]3(C=CC(=O)C[C@@H]3O)O2)O1 44265654 UBFNRKJKPNNCHD-JMTTVTNBSA-N 436.633 5.363 30 1 IKEF biogenic,in-vitro CCCCCCCCCCc1cn(CCn2nc(-c3ccccc3)c3c(N)ncnc32)nn1 66097610 DTRVRWVUPRTIEN-UHFFFAOYSA-N 446.603 5.050 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCC[C@H](O)CCCCC 86046340 CCWIJOSUZUGYSX-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic CN(C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(F)c(Cl)c2)cc1 96928299 YFFTUTDOISJKNI-ONEGZZNKSA-N 449.917 5.213 30 1 IKEF N#Cc1ccc(COc2ccc(Cl)c(C(=O)Nc3sc4c(c3C#N)CCCC4)c2)cc1 103264049 KJOGNERFEILWSR-UHFFFAOYSA-N 447.947 5.855 30 1 IKEF O=C(Nc1ccc(N=C2C(=O)Nc3ccc(F)cc32)cc1)Nc1cccc(C(F)(F)F)c1 473109470 RZNQDTIPAIXRBY-UHFFFAOYSA-N 442.372 5.561 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)c(C(F)(F)F)c2)N1 587712312 OJWWEXJPSWTWQR-MGNBDDOMSA-N 445.229 5.438 30 1 IKEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2O[C@@H](C(C)(C)O)C[C@@]2(CC=C(C)CCC=C(C)C)C1=O 2356417904 PYZGOGXMYGHHEK-SRLOGKKOSA-N 444.612 5.899 30 1 IKEF CCCCCC=CC(C)=CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 2356524917 GLHPDEOXPAUAPZ-DHFOHCINSA-N 442.640 6.260 30 1 IKEF C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2C#N)cc1 13586352 ZKNSQMRSBCQXFM-CQSZACIVSA-N 433.874 5.438 30 1 IKEF N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1 28388506 HMNKAAULLTXGJW-UHFFFAOYSA-N 440.506 6.074 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@@H]1O 29335905 PSWKLSOBPNHZSY-QYYPNXDDSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCOc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1CC(=O)O 43307418 REJKFHPUGHMPDL-UHFFFAOYSA-N 440.536 5.762 30 1 IKEF O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc2ccccc2c1 96910427 RXZINPQFROLMLM-UHFFFAOYSA-N 444.514 5.668 30 1 IKEF COc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@H](C)[C@H](c3ccc(OC)cc3)N2C)cc1 103282996 XZOFKZNSGNSMMC-BOXXWGEFSA-N 444.575 6.031 30 1 IKEF COc1cc(/C=N/OC/C=C/C=C(\C)CC[C@@H](O)c2cccs2)cc(OC)c1OC 136024173 DHZDJFQCAFAICW-VUTSQCCKSA-N 431.554 5.141 30 1 IKEF C/C1=C/[C@H]2[C@H](CC/C(C)=C/[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C 169307253 CECZLHJZSYFSLY-UCWJYYGZSA-N 448.603 5.526 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2cccnc12 169338252 DCSALRJUFPIJQC-NDEPHWFRSA-N 434.668 7.664 30 1 IKEF CN(C)/C(N)=N/C=C1\CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1CCc1ccoc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endogenous,in-man FC(F)(F)COc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccn1 587092205 SRBGUOLTQQXILD-UHFFFAOYSA-N 429.242 5.604 30 1 IKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(F)c1F 587135145 UEMPTCFAFPDNNC-OWOJBTEDSA-N 429.217 5.478 30 1 IKEF CCCCC1CCC([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587334522 IIIOPAFVOQUOEX-WENMSZIXSA-N 435.539 6.539 30 1 IKEF C[C@]1([C@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509937 UHJKEXXRAUIPSH-AUSIDOKSSA-N 442.437 5.087 30 1 IKEF COc1ccc([C@@]2(c3ccc(CC#N)s3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530768 HLBOWHIGXUHMBU-AREMUKBSSA-N 429.541 5.611 30 1 IKEF N#C[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542729 JCCAGWKMSMYLMC-YFYZNPQRSA-N 426.255 5.337 30 1 IKEF N#Cc1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1 587589327 UUBIUTLOFPIEMG-OZXSUGGESA-N 436.423 5.154 30 1 IKEF CCCCCCCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599503 GHJVWNFPTDVGGA-LBNVMWSVSA-N 430.544 7.000 30 1 IKEF CCCCCCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587794084 NUTJGFFWUXURQG-QMHKHESXSA-N 434.393 6.561 30 1 IKEF CC#CCCCCCCCc1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587957309 WGQPBJCOCCCLMG-UHFFFAOYSA-N 428.536 6.195 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 685935407 IWNCBADONFSAAW-QZZIOXCXSA-N 428.701 7.204 30 1 IKEF biogenic,in-vitro O=C1C=C[C@@]2(C=C1c1ccc(C(F)(F)F)cc1)c1ccsc1CCN2Cc1ccco1 962707880 PDGCJYXTSRHJFD-HSZRJFAPSA-N 441.474 5.836 30 1 IKEF CCCCCCCOc1ccc([C@]2(c3cnccc3C)NCCc3c(C)ccnc32)cc1 963070944 ICSVAWHIQXBMDM-MUUNZHRXSA-N 429.608 5.880 30 1 IKEF CCCCCC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc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c1cc(O)cc(C)c1O)CC(=O)C[C@]1(C)CCC[C@]1(C)C(=O)C[C@H]1OC1(C)C 2356722720 OITWJWWSAALUIJ-DURWQBQJSA-N 442.596 5.577 30 1 IKEF O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC(O)=C1SCCc1ccccc1 13766498 XOJSRECRYUOMER-HHHXNRCGSA-N 430.569 6.207 30 1 IKEF C=CCN1C[C@H](C)N([C@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C 28760762 ZDXWLVFBWXZKLT-RZIGYZOXSA-N 427.592 5.427 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](O)[C@H]1OC(=O)C(OC)=C1OC 43366350 IZUDEQLORYTJRY-NHCUHLMSSA-N 444.678 5.992 30 1 IKEF CCCCCCCC(=O)NCCc1cc(Br)c(OC)c(Br)c1 43439563 AYTLEOQLDZVNDA-UHFFFAOYSA-N 435.200 5.239 30 1 IKEF Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1ccc(Br)cc1 73138382 PGQITHTTWMLSHR-UHFFFAOYSA-N 429.321 5.520 30 1 IKEF N#CC1(c2ccccc2)C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl 101196025 BOSGQVHMGISLBE-SFTDATJTSA-N 447.409 7.171 30 1 IKEF COc1ccc(CO/C(O)=C2/C(C)=NC3=C(C(=O)CCC3)[C@H]2c2cccc(OC)c2)cc1 103653427 QICWNQOGHGJHAN-UIUGGZGXSA-N 433.504 5.255 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119290486 IWNCBADONFSAAW-INTYXVNUSA-N 428.701 7.204 30 1 IKEF in-man C=CCN1C(=O)CC[C@@]2(C)[C@@H]1C[C@H](C)[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]12 253641847 UKZQKDJVXGRIRE-QHTXRPEVSA-N 441.744 7.731 30 1 IKEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C(F)(F)F)o1 587558926 YILYWDWHXDXYCP-LAUBAEHRSA-N 429.350 5.083 30 1 IKEF N#Cc1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1O 587568374 BZFIVXNIVCKDAB-SQHAQQRYSA-N 435.435 5.339 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(-c3cccc(C#N)c3)cc2)N1 587733116 NQYNFUOMUOTZPS-MYYSRTQBSA-N 435.340 5.925 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccsc2-c2ccc(C#N)cc2)N1 587841711 CCSDMOOCKNEYNX-FKIZINRSSA-N 427.342 5.812 30 1 IKEF Cc1ccc(C(=O)/C=C\c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 587966512 VJEBBVWCXIJLOB-SREVYHEPSA-N 425.204 5.429 30 1 IKEF CCCCCCCCC[C@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962632871 LNJXUQNFOUXAMK-GOTSBHOMSA-N 445.600 6.317 30 1 IKEF CCCCCCCCc1ccc(O)c([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237295 XKMJXLBHFLABHD-AOYPEHQESA-N 432.564 5.532 30 1 IKEF C=C1C[C@H](O)[C@@H]2O[C@@H]2[C@H]2CC(=C)[C@@H](CC[C@H](CC=CC)OC(=O)[C@@H](C)C[C@H](C)C=C1C)O2 2356639531 UMSOYUIMKVNAOD-OVPGZRKZSA-N 444.612 5.055 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356743267 PTQVWLXNKDWNRD-IVSDDOTNSA-N 440.712 8.119 30 1 IKEF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356765349 MHAOMYNDINDLMT-UILUMCJTSA-N 432.689 5.673 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@@]21C 26986427 GQHBWBBXPMQHAP-NDLRGPPJSA-N 428.551 5.478 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)cc1C 72183676 RMGZFSJHGIRNQM-RKVLKTGESA-N 425.598 5.861 30 1 IKEF CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2cc(CC)c(O)cc2c1 85630135 ADSSDMONYZWXDO-YHZGQTRVSA-N 446.587 6.854 30 1 IKEF biogenic,in-vitro CCCC[C@@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 195051915 MKMXEOIBEFRGOU-DQSAWYRUSA-N 427.585 5.246 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@H](C(=C)C)[C@@H]4CC[C@]32C)[C@@]1(C)CCC(=O)O 255268920 STWHPCOPDBFRNW-CMCGXILPSA-N 440.712 8.285 30 1 IKEF CC(C)=CCC[C@]1([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 255271100 UCFIUXHMKSHBDD-QKZVKHJESA-N 440.712 7.302 30 1 IKEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)C[C@H]2c1ccccc1)OCO4 473083679 PFRJZRVFRYEUFK-VXKWHMMOSA-N 441.527 5.330 30 1 IKEF CCCCCCCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586989197 AWVNYILJCSMTJN-UHFFFAOYSA-N 437.539 7.168 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccc(F)c(N)c3)[nH]c2cc1Br 587139546 OKHPBLPMWGTJTI-UHFFFAOYSA-N 434.353 6.453 30 1 IKEF C=CCc1cccc2nc([C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587199335 BPBFZSGCKOMBTG-SFHVURJKSA-N 437.543 6.233 30 1 IKEF N#Cc1ccc(Oc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587574543 XIBNEBPKERKGEM-RPLLCQBOSA-N 435.435 5.759 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2OC(F)(F)F)N1 587716524 DHLIKKBGXIJZPM-ZMZPIMSZSA-N 443.238 5.178 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2cccs2)cc1 587897386 AKPBQRBJZQMSHG-UHFFFAOYSA-N 429.372 5.377 30 1 IKEF CCCCc1ccc([C@]2(c3ncco3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963199030 BVHGMJQIDALVAO-PQHLKRTFSA-N 447.582 6.432 30 1 IKEF CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)cc1OC 1772582229 XCQXMGXXZMEUBX-LPFJTETCSA-N 431.532 5.441 30 1 IKEF CCCCCCCC[C@H](SCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857589323 WAQDJANBVNVVSJ-AXCRZYHCSA-N 434.602 6.175 30 1 IKEF CCCCCCCCn1cc(CN2CCC[C@@]3(CC2)OCCS3)c2ccc(OC)cc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c1c(O)cc(O)c2c1O[C@@H](c1c(O)cc(O)cc1O)CC2=O 15212564 OGLNLIXNHKHDEO-JLCFBVMHSA-N 440.492 5.012 30 1 IKEF biogenic COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)NCCc2ccc(OC)c(OC)c2)c1 27721013 JQBFQIXHYCRQFZ-JOCHJYFZSA-N 443.587 5.266 30 1 IKEF Cc1ccc(S/C(=C/c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1 64510286 MKBSKLPQYLDBIR-CIAFOILYSA-N 433.787 7.971 30 1 IKEF C[N+]1(CCC2CCCCC2)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 84596630 JGZPNRUKZCVELA-RFVOFRRRSA-N 441.683 7.244 30 1 IKEF Cc1cc(C[C@H](CCCCN[C@@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F 84603344 IEAXISQFLAARMR-UPVQGACJSA-N 446.582 5.793 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@H]3CC[C@@H]4C[C@@H]5C[C@H]6CC[C@H](O)C[C@H]6[C@@H]5[C@]4(C)N3)=CC(C)=C2C1 85550043 ZXYMDZNZBSLZHQ-BAANHPNTSA-N 449.723 6.959 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(OC)c1 85906970 XAYONXRKXNZQNH-UHFFFAOYSA-N 432.733 9.684 30 1 IKEF biogenic N#C[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95869356 CEQJVFWGURJRCC-SDHOMARFSA-N 441.531 5.473 30 1 IKEF C=C1/C(=C\C=C\[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C2)C[C@@H](C)C[C@@H]1C 169687096 MQKBOWATMHGHDX-JPFNSZRHSA-N 426.729 8.501 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(OC)cc2)c1 169977675 KNOKSYOIPLWANP-PKNBQFBNSA-N 449.711 5.656 30 1 IKEF CCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C 206050959 JJXQQVDGVYWXJQ-USZFSVTMSA-N 445.544 5.617 30 1 IKEF CC(C)=CC(=O)C/C(C)=C\CC/C(C)=C/CC/C(C)=C/Cn1cnc2c1c(=O)ncn2C 238789008 CNJKZJDRUNYOEY-UMQIYAQUSA-N 436.600 5.455 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253646402 OPEDKDZTBILGTO-XYVXZXOOSA-N 430.677 5.601 30 1 IKEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587189970 HCJYUJUNXMDVIZ-VIFPVBQESA-N 426.192 5.236 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)nc2c1 587782987 UZIJMSHHQPIOFV-UHFFFAOYSA-N 449.941 6.925 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@]3(C[C@@H](C)[C@]2(C)C1)N[C@@H](C)Cc1cc(Br)c(F)cc13 587817871 NMFRBEAABGOKBE-JTBVBZOFSA-N 432.421 6.666 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)c(Cl)c1 587902547 YLDDBUMXAAYMLP-JOCHJYFZSA-N 427.283 5.607 30 1 IKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 2356411138 XOTNBTWLMWQADF-IHJBEOSKSA-N 445.600 5.059 30 1 IKEF C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(=O)C(C)=CC)[C@H]1CCC(C)=CCO 2356438340 BPGDTGZEHASUTP-PJTAAJMISA-N 446.628 5.535 30 1 IKEF CC1(C)C=C2[C@@H]3CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C=O)CC1 2356631103 PCFKKLCSRWDCKO-QDTJLPTPSA-N 438.696 7.556 30 1 IKEF C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc([C@@]2(CCCCCC)CC2(Cl)Cl)cc1O 13819862 WSOQRILWMPFFKN-YOSAUDMPSA-N 437.451 7.900 30 1 IKEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1cccc(F)c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c1ncc[nH]1)C(=O)Nc1ccc(F)cc1F 36330893 NUSFKKQZDUTBOY-UHFFFAOYSA-N 438.588 6.455 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4=O 38656988 FUEOKCWSAZKORQ-JEJCRBPWSA-N 440.712 7.492 30 1 IKEF biogenic,in-vitro C#C[C@@H](O)/C=C/CCCCCC/C=C\C/C=C\CC#CCCCCCC/C=C/[C@@H](O)C#C 39065782 FYZWMLSMOGMFPG-OQGVAPECSA-N 434.664 6.664 30 1 IKEF CCCCCCCCCCCCOC[C@H](CN)OCCCCCCCCCCCC 43323150 RHRQNMDWDVLSMO-MHZLTWQESA-N 427.758 8.189 30 1 IKEF CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CNCc4ccccc4)CC3)s2)s1 85592359 VAXRCEZFLCNODW-UHFFFAOYSA-N 433.642 6.627 30 1 IKEF biogenic,in-vitro CCCCC/C=C/C/C=C/CCCCCCCCCCCCCCCCCCCCC 169622742 RNAQFDIFLHTKJB-GRAPOSQESA-N 432.821 11.891 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2C)c1O 238779074 BBCSZJPWLYVXAY-ZAHGZRRWSA-N 436.548 6.108 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255197827 BDHQMRXFDYJGII-NPKLHUIRSA-N 440.756 8.415 30 1 IKEF C=C(C)/C=C1/C=C([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 255224057 KTQNKQGNHDOFPA-YGWPYFEQSA-N 448.647 7.104 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC(=O)[C@]4(C)[C@@H]3CC[C@@]21C 255272592 VBBDZLMGTFRWPP-DDARXNEHSA-N 436.592 5.187 30 1 IKEF C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 299850535 UPKVFBJFCYGFEP-LUDPBHRRSA-N 430.673 5.352 30 1 IKEF N#Cc1cc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc2cc1C(F)(F)F 587113345 HYAYJIIUBSMGND-UHFFFAOYSA-N 447.338 6.931 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1 587120486 LAQGSDKJQYMKKX-UHFFFAOYSA-N 438.253 6.163 30 1 IKEF FC(F)(F)Sc1ccc(/C=C/c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 587125271 PBVXEEXNVVRLOR-ZZXKWVIFSA-N 439.331 6.394 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cc(Cl)ccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336412 YFTPVOQLKSVJTC-ZCYQVOJMSA-N 446.865 5.834 30 1 IKEF Cc1ccccc1[C@@H](C#N)[C@@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503107 HEQKTHFCASERGA-POURPWNDSA-N 435.567 6.518 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599584 GTAACCDOEDJJQD-WNJJXGMVSA-N 444.571 7.390 30 1 IKEF CCCCCCC[C@@]1(c2ccc(N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587743243 CSOKOAFEFXVOQI-HJPURHCSSA-N 433.409 6.309 30 1 IKEF Cc1ccc(NC(=O)OC(C)(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880390 YJIZDQQBJRACCC-UHFFFAOYSA-N 447.362 5.359 30 1 IKEF CCOC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2s1 587898729 LULVOTRCGXBBEC-UHFFFAOYSA-N 446.355 5.095 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(NCc3ccccc3)n2)cc1 587921016 SEMXJSBJRAHPGK-UHFFFAOYSA-N 430.960 6.484 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]12C)C(C)C 685935955 IEUYPKKOHSWZRJ-TYYWPAKISA-N 438.740 8.335 30 1 IKEF biogenic,in-vitro Fc1c(F)c(F)c([C@@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)c(F)c1F 963114948 YGXSZAMENUCKOP-HNNXBMFYSA-N 436.129 5.641 30 1 IKEF 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CC[C@H](C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O 40379162 CIMLTJLAJZUYBN-CLYYXCANSA-N 426.597 5.768 30 1 IKEF biogenic,in-vitro CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C(=O)O)c(C#N)cc4[C@H]3CC[C@]12C)C(C)C 66259887 KLHGWERKVKRNHM-XEFJNMLLSA-N 436.596 5.374 30 1 IKEF O=C1C(O)=C([C@@H](Sc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95593928 ZWROSILJQJXHDT-QHCPKHFHSA-N 435.432 5.459 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176439 ZRSILTYXHFUUOU-QFIPXVFZSA-N 447.556 5.939 30 1 IKEF CCCCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN 103256894 XWLYGTBPDHHEPL-SANMLTNESA-N 425.661 5.765 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 104084891 NFPZEONBWXNRDE-KFMCSBNMSA-N 429.563 5.201 30 1 IKEF CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 136377540 PHSZAZSSTVAOCG-LGVZSMBISA-N 440.668 5.416 30 1 IKEF CCCCn1c(NC(=O)c2ccc(Cl)cc2)c(C#N)c2nc3cc(C)c(C)cc3nc21 143947487 PWZRVJMRGOZDAF-UHFFFAOYSA-N 431.927 5.779 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2c(Cl)cccc2Cl)N1 587693680 NRVOCSIYXPHCPB-WLCUFGOBSA-N 442.159 5.952 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2OC(F)(F)F)N1 587716515 DHLIKKBGXIJZPM-BBATYDOGSA-N 443.238 5.178 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587821520 VHKSPCNTRCGRIC-VEQVNTQVSA-N 438.340 5.813 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(CC#N)s2)N1 587849602 UKHWLOYPYULFFE-FPTDNZKUSA-N 441.369 5.542 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(SC2CN(C(=O)OC(C)(C)C)C2)cc1 587919810 XWOWKFMILUSHGF-UHFFFAOYSA-N 429.969 5.460 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(CCO)cc2[nH]1 587965455 SXDPQWPAYWUZOZ-CWALWUPHSA-N 436.640 6.034 30 1 IKEF C=CCOc1c(Br)cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1OC 963091766 ACXSLYJGUOQKKM-KKSFZXQISA-N 432.333 5.272 30 1 IKEF Cc1ccc([C@@]2(CC3OCCO3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)c1 963190988 GKQUQRLTIIFVSO-PXJZQJOASA-N 438.571 5.433 30 1 IKEF CCCCCCCCCCCCN1C(=O)C[C@H]2C(=C(N)Oc3cc(OC)ccc32)C1=O 206392632 IOMLYAFHNLSGNP-HXUWFJFHSA-N 428.573 5.021 30 3 IKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(CC)cccc1CC 36349630 JEMMYDQGLBKTQB-YPKPFQOOSA-N 442.732 8.970 30 1 IKEF N#Cc1c(NC2CCCCC2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1 95590351 BSEUNOOAQMPNPA-UHFFFAOYSA-N 434.996 6.706 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 95912370 UKZGKCBDUXZRAW-UHFFFAOYSA-N 434.661 7.912 30 1 IKEF biogenic,in-vitro C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 255287398 ZNGUCFLTOCTQKJ-XIEKADKWSA-N 426.729 8.335 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 587230040 FQHQGRMUOAIKCP-UHFFFAOYSA-N 438.716 5.525 30 1 IKEF COc1ccc2[nH]cc([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2c1 587346909 NZNHZONLHGOYOB-RSXGOPAZSA-N 442.446 5.189 30 1 IKEF N#Cc1ccc(Oc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587574547 XIBNEBPKERKGEM-SQHAQQRYSA-N 435.435 5.759 30 1 IKEF CCCCCCCCCc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)N[C@@H]1CCCCC1=O 587646672 GPIIWEYKFKUNSJ-QGZVFWFLSA-N 427.545 5.611 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=N/Nc2ccccc2)(c2ccccc2)N1 587749629 PTLHQCWQYRKFHO-YRLYGBLNSA-N 438.344 5.464 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC 2356473494 HISZBVWOYRUGHP-PIQNIQNESA-N 446.716 6.111 30 1 IKEF C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509520 RYNZZIZOPJXCQG-XZMYKABKSA-N 444.744 7.626 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)OCCc1c[nH]c2ccccc12 2356617702 NTBOCCPBHWFULN-UHFFFAOYSA-N 425.657 8.291 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C2=O)[C@@]1(C)CCO 2356648760 PBOWEEWOCAHZBT-QLZIGWDSSA-N 444.656 5.084 30 1 IKEF CC(C)=C[C@H]1C[C@H]([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]23C)C(=O)O1 2356727172 IVSLDQJJEICOMY-QBHXSQQESA-N 448.647 6.445 30 1 IKEF C[C@@H]1C(=O)O[C@@H]([C@H](O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1C 2356732498 UISXVQNCBCKQHL-SRESVGJRSA-N 440.624 5.105 30 1 IKEF C=C1[C@H]2CC(=O)C3=C(CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@]34O)[C@@]2(C)CC[C@H]1O 2356794450 HWNFILNWXPOUEQ-LWGVWJAYSA-N 442.684 6.239 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 13548718 IXHACUTUTOCSJE-YHIRXUKGSA-N 440.756 8.415 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)CCc2cccc3ccccc23)c1 27657572 NLHDHLSWKJLHRY-DEOSSOPVSA-N 433.595 6.354 30 1 IKEF CC1=C(O)C(=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@H]3C(=O)[C@H](O)[C@]21C 31904908 QQWIUBKPPNCYMY-JHYKCHHWSA-N 440.624 5.553 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccccc2)CC1 72121450 XOWGBCREEARCOX-UHFFFAOYSA-N 443.740 7.347 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 72155182 MTYJWRJHWYZYOK-SYSUSPJYSA-N 435.652 5.543 30 1 IKEF CCCCCCCCCCCCSc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1 73163804 OGPFXDSJOOAYCF-VWLOTQADSA-N 426.626 6.031 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O 96086384 PCIZFQVDNDHRPP-WOIVZMLFSA-N 428.657 5.657 30 1 IKEF in-vitro CCCCCCCCNC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 195323872 BFTLGLGNLAVSON-JTIKCLLWSA-N 444.704 5.943 30 1 IKEF C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255191479 AAXMYXKQQLLBQO-PYIDRJCSSA-N 442.728 7.380 30 1 IKEF C=C(CCC(=C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C)C(C)C 255280314 XFHJQPOEXGSDJI-HHGMXZGMSA-N 438.740 8.789 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299820369 OPEDKDZTBILGTO-HAMFKAGMSA-N 430.677 5.601 30 1 IKEF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccc(C#Cc2ccccc2)nc1CC3 587105738 GUKNAMYRQOYQTN-UHFFFAOYSA-N 434.498 6.007 30 1 IKEF C[C@@H](C#N)c1cccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1 587189208 ZQODRPFYZUXXOO-AWEZNQCLSA-N 434.421 6.128 30 1 IKEF C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587362954 NGXAQATWAMGECJ-PKOBYXMFSA-N 441.483 5.546 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2OC(F)(F)F)N1 587716519 DHLIKKBGXIJZPM-VOJFVSQTSA-N 443.238 5.178 30 1 IKEF C=C1CCc2c(c3ccccc3n2C)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587756756 LXNVMTJIXQZJKJ-LFVRLGFBSA-N 425.345 5.360 30 1 IKEF CCCCCCCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587792451 LEYGRQGTKBKXIR-WAIKUNEKSA-N 434.393 6.561 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC 587802828 VGWAQLAYQAQYLD-YEJXKQKISA-N 434.349 5.348 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Cl)cc2[nH]1 587962883 KHICIURJQLYZRO-WTTDYEJESA-N 427.032 7.153 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCCC1OCC(C)(C)CO1)c1ccc(C#N)cc1 963237721 ZCQFGUOVYQUREH-PZGXJGMVSA-N 446.635 6.028 30 1 IKEF C=C[C@@]1(c2ccc(OC)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963853193 FMYNABPKRKPFFY-FQRUVTKNSA-N 437.536 5.070 30 1 IKEF CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356491930 UKMCCFHULJHJNS-GHZBUWTKSA-N 426.685 6.980 30 1 IKEF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@]12C 2356546068 YPYBLTOYZVZXGX-HCAYKVCGSA-N 428.657 5.801 30 1 IKEF C=CC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H](O)C[C@H]12 13602240 CBPPQWGYNXLKTA-WRDQYVKLSA-N 428.745 8.271 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@H](C)[C@@H]1O 29329413 PSWKLSOBPNHZSY-WJOGPEBNSA-N 430.673 5.951 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 34265022 CVUGQYANPDQHFV-JEDUBMGFSA-N 447.619 5.855 30 1 IKEF biogenic CC#C[C@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 70463009 HYZSNBOATRRRQM-OGENLJSJSA-N 427.632 6.682 30 1 IKEF CCN(Cc1ccccc1)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1 82160109 MDTAKCAURGJQQL-UHFFFAOYSA-N 425.536 5.032 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119393804 IVRKNAACXHGMPI-DFEFACCISA-N 426.729 8.025 30 1 IKEF endogenous,in-man Cc1cc(Br)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)cn2ccnc12 219678534 HPRXUANHXXHFBL-UHFFFAOYSA-N 434.297 5.516 30 1 IKEF CCOc1ccc(Nc2c(C(C)C)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 253677902 HGYUKWPCQJBMMS-IYARVYRRSA-N 432.572 5.153 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 257558716 UULZCTIPCNJXAT-OFBPJOCHSA-N 440.756 8.725 30 1 IKEF endogenous,in-man Cc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587058583 HDAFPSOVXVNTCV-UHFFFAOYSA-N 437.894 5.037 30 1 IKEF CCCCOc1ccc(C=Nc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587386496 JZKCUAFPSJVCRD-MUUNZHRXSA-N 442.559 6.387 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Br)c1Cl 587877445 KLJIRNBBZGVCQV-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF COC[C@H](OCC(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884060 DVPDWGSYJKFDCE-QHCPKHFHSA-N 448.390 5.064 30 1 IKEF N#Cc1ccc(-c2csc([C@H](Cc3ccc(Cl)cc3)c3nc4ccccc4[nH]3)n2)cc1 587921788 YXZNWSSAVDRRID-HXUWFJFHSA-N 440.959 6.586 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc(Cl)c2[nH]1 587957239 IVAKXGYBGYDWQZ-KTKRTIGZSA-N 445.135 9.967 30 1 IKEF CCC[C@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@@H](C)CCC 1772628545 MWOULNIIYMWLID-NFSQRIKSSA-N 430.596 6.807 30 1 IKEF N#Cc1ccc(N2CCC(NCC[C@@H](O)c3ccc(F)c4ccccc34)CC2)c(Cl)c1 1857633189 DYDWJWSJUFJICP-RUZDIDTESA-N 437.946 5.186 30 1 IKEF CC(=O)Oc1ccccc1C(=O)Oc1ccc(F)cc1/C=C/C(=O)c1ccc(Cl)cc1 1857648174 OCAXYADPZBQAHI-XYOKQWHBSA-N 438.838 5.520 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356794270 HURKEBSGOTXCOS-ASSPAAJKSA-N 428.657 5.272 30 1 IKEF O=C(O)CCCC#CC#C/C=C/CCCCCCC=C(Br)Br 13450646 BMEOSHPPYQPJIM-OWOJBTEDSA-N 430.180 5.776 30 1 IKEF COc1ccc([C@@](C#N)(CCCNC(c2ccccc2)c2ccccc2)C(C)C)cc1OC 13556914 KTWRVIHCGKMOOU-GDLZYMKVSA-N 442.603 6.281 30 1 IKEF COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(OC)cc3OC)cc2)cc1 28521879 KIYXNKSMWVGGDF-VIZOYTHASA-N 432.476 5.253 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@H](COCCC[N+](C)(C)C)OC 42784629 KBFFGJHKQIBKMZ-AREMUKBSSA-N 430.738 6.612 30 1 IKEF O=C(/C(=C\c1ccc(O)cc1)SCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 64510228 VVTCQLGJVBMJCO-CIAFOILYSA-N 449.786 7.510 30 1 IKEF CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc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c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356415 PGEOOWRKJXNCAE-XTEPFMGCSA-N 448.534 6.852 30 1 IKEF CCCCCCCCCC1(CCCCCCCCC)CC(=O)c2cc(C)cc(N)c2O1 587403137 KBXVOXBMIZRRKE-UHFFFAOYSA-N 429.689 8.563 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Oc2ccccc2C#N)N1 587735375 WBMMDWUSIUJNGG-QKFKETGDSA-N 437.312 5.876 30 1 IKEF C=C1CCc2c(c3ccccc3n2C)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587757158 NMAZWAOXTZMQCC-PSLXWICFSA-N 425.345 5.360 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2sccc2-n2cccc2)N1 587845466 REOFBRRZTUDORA-RNODOKPDSA-N 430.346 5.132 30 1 IKEF CC(C)NCc1cn2c(-c3c[nH]c4ccccc34)cc(-c3ccc(F)cc3F)c(C#N)c2n1 1772594144 KQXQDLMWGOKVCQ-UHFFFAOYSA-N 441.485 5.797 30 1 IKEF C=C[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCN(C)C 1772626630 KZHMUVJDIVNNNU-LIONHTAISA-N 426.551 5.040 30 1 IKEF CC[C@@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1(C)C 2356670463 PHHSKRKRZPZUFS-JICSFRJQSA-N 430.717 7.380 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCC[C@]1(O)C(=O)C=C[C@@H](O)[C@@H]1O 2356739198 IPUMBTXUZKFJIY-STXQHDJLSA-N 436.677 6.176 30 1 IKEF CCCCCCCCCCCCCC=C[C@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O 2356779102 LVOSRQQFQXFPAL-ZEQRLZLVSA-N 425.610 5.243 30 1 IKEF CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O 13559374 WLQMUXXKNBMVCN-FQEVSTJZSA-N 425.333 5.033 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 27432886 MTYJWRJHWYZYOK-WASAPHRGSA-N 435.652 5.543 30 1 IKEF CC(=O)/C(C(=O)c1ccccc1)=C1/SC(C(=O)c2ccccc2)=NN1c1ccc(C)cc1 40402972 XXOHIROPHSCBAZ-ROMGYVFFSA-N 440.524 5.428 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](F)P(=O)(O)O 43481842 XNYDYIXHIQHKEW-RBUKOAKNSA-N 426.506 5.235 30 1 IKEF C=CCN(CC=C)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12 49035372 YHTSKZSXODKYFR-UHFFFAOYSA-N 436.909 5.896 30 1 IKEF CC(C)[C@H](Cn1nc(C(F)(F)F)cc1C(F)(F)F)OC(=O)Nc1ccc(F)cc1F 49872459 DPIMCPOLSFQCBR-LBPRGKRZSA-N 445.310 5.472 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(O[S@@](=O)c3cccs3)c2c1 73157015 CELWGOQQPFRWOC-HKBQPEDESA-N 440.549 6.308 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)CCCCCCCCCCC)[C@@H]3C[C@H]12 103202877 ATDFLKOYVBKJPK-KLONKMEUSA-N 432.645 6.763 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2ccc(C)s2)/C1=C(\O)OC(C)C 104084810 CEUAROQVJUWLET-BIDKDQBUSA-N 427.591 6.272 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(CC)s1 104088406 NZGHLJMWZGMWFV-CYPIEHHNSA-N 427.591 6.137 30 1 IKEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@](C[C@H](C)O)(OC)C[C@H]3C2=CO1 238734403 BSWQHKGZQYRASI-LXYZFYCASA-N 448.987 5.317 30 1 IKEF C[C@H]1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C 238741695 OQAIRDOMBKASNS-DTJIXMMKSA-N 440.712 7.636 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 253749408 GJRHBVPNSJKQGM-XFPOUBTNSA-N 429.645 6.008 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@H]21 255218604 HTNJIJNQTWONSZ-QJCDGNINSA-N 428.701 6.606 30 1 IKEF C=C(/C=C(/C)C(C)(C)CO)[C@H]1CC[C@@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]12C 255287928 ZWDZALXOHOMIAI-OERCKYRUSA-N 438.696 6.837 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2ncccc12 587888644 KZMSRLPJNQQDIM-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF C=CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892789 MVHTUCBPZSARCJ-UHFFFAOYSA-N 442.264 5.287 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(F)cnc(Cl)c2[nH]1 587965060 MWAVATPXGUPZFH-JSKHOBDJSA-N 446.010 6.687 30 1 IKEF N#Cc1cccc(C(=O)Nc2ccc3ccn(C4CCN(C(=O)C5CCCC5)CC4)c3c2)c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c2ccccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(O)cc1 33786593 CHLNIYNGIZSCFI-VYIQYICTSA-N 435.637 6.945 30 1 IKEF COc1ccc(C2=C(NC(=O)c3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1 40949782 MBVGCWHBMGTOCF-UHFFFAOYSA-N 433.463 5.069 30 1 IKEF Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1 73220664 DWHQDTJEXKIJAK-YDZHTSKRSA-N 444.329 5.701 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(CCCC)cc45)[C@H]3C[C@@H]12 82053001 UGANVKAVVQFCAX-YFGKGCBZSA-N 448.651 5.957 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 95573275 SQSABQNRVFVKDA-CUBQBAPOSA-N 449.550 5.888 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 103875612 HTJNETFEUCYRMK-MBUQFDFQSA-N 443.590 5.591 30 1 IKEF C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238753742 BQSYTCIKKXQHQC-WWRBEGNOSA-N 428.657 5.849 30 1 IKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255267989 SRPIPCWRAUWFMT-CMQHPKADSA-N 426.729 8.335 30 1 IKEF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(C#N)cc(Cl)c3[nH]1)N2 587031881 QDJRLRBJHKUWDI-QOUOVQQFSA-N 429.958 5.215 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1 587231493 XNNKWOUYVVNHMD-UHFFFAOYSA-N 443.816 5.661 30 1 IKEF C[C@]1(c2cccc(-c3cccc(C#N)c3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332813 DQDBBMNVJWXFDF-XRKRLSELSA-N 449.481 6.344 30 1 IKEF Cc1ccc(-n2c(C)cc([C@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1C 587511832 JKMDRAYDHLYBKE-LJAQVGFWSA-N 438.571 6.364 30 1 IKEF N#Cc1ccc(Oc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587574541 XIBNEBPKERKGEM-IGKIAQTJSA-N 435.435 5.759 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC 587802826 VGWAQLAYQAQYLD-ASSNKEHSSA-N 434.349 5.348 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356489014 HBBIPORYGNULJF-GHZBUWTKSA-N 426.685 7.124 30 1 IKEF C=C(C)[C@@H](O)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C 2356639252 JLUBMMAQMKVTGL-PMERELPUSA-N 426.729 9.576 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@H](C)CCC=C(C)C)CC[C@@]32C)[C@]1(C)CCC(=O)O 2356643583 XWIWUUQPYXGWKA-BXVGNHSDSA-N 442.728 8.675 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](C)[C@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)OC1 2356733887 DHZHHHTYJVQJEJ-AFGZFPCFSA-N 444.612 5.288 30 1 IKEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1sccc1Cl 36381497 JMUKWVCHLKIZFA-UHFFFAOYSA-N 440.933 5.557 30 3 IKEF COc1ccc(N2C(=O)CS/C2=N/c2ccc3c(c2)nc(C)n3Cc2ccccc2)cc1 28651988 UPLSFURDSKMNBP-IMVLJIQESA-N 442.544 5.169 30 1 IKEF Cc1cc(F)ccc1NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574673 UPRUFHQKHOBJOR-VIFPVBQESA-N 437.180 5.108 30 1 IKEF biogenic COc1ccc(-c2cc(-c3c[nH]c4ccc(Cl)cc34)nc(N)c2C#N)c(OC)c1OC 72175409 ITVRJHVEHAHELI-UHFFFAOYSA-N 434.883 5.030 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84596810 XTXQHUZSFNICKZ-VZCRQKIQSA-N 430.632 8.528 30 1 IKEF CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OC)c1 85597129 TWQDYOGGWOWHOH-YRVHBARZSA-N 426.553 5.612 30 1 IKEF biogenic,in-vitro CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1 103530731 BDNDIOBJXMCSPQ-UVDRRRQGSA-N 447.560 5.517 30 1 IKEF C=C(C)[C@@H]1CC/C(C)=C/CC[C@]23C(=O)O[C@H]1[C@H]2[C@@]12C=C(CC/C=C(\C)CC/C=C(\C)C1)[C@H]3O2 103587326 ZIJCUJGIUKESJO-ZCXMEXRKSA-N 448.647 7.161 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCOC(=O)CCc1ccc(O)cc1 224751110 ICWKNVRGHUAALP-UHFFFAOYSA-N 432.689 8.520 30 1 IKEF C=C1C=CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@]2(C)[C@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 238782789 OILYITYWDFELBV-WWKVTYGYSA-N 438.696 8.039 30 1 IKEF 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C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356451623 MNIVAEKDEDQBEP-WGFZCLNPSA-N 428.701 6.916 30 1 IKEF C=C(C(=O)C[C@H](C)[C@H]1C[C@@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356598726 ZBIUJNBNGDFYLA-VEOGGJEVSA-N 440.668 5.993 30 1 IKEF C=C(CC[C@H]1CCCC(=O)C1(C)C)C[C@@H](O)C=C(C)CC(=O)NCCc1ccccc1 2356792300 JOHSBWOXKZFJJO-DNQXCXABSA-N 425.613 5.165 30 1 IKEF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)(C)O 2356857204 SHEXVLKGCVJHHF-HWUOXOEMSA-N 446.672 5.044 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C#CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791796 KRSRSAUITIENKH-KBNXZVMKSA-N 440.668 5.708 30 1 IKEF CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NCC(=O)OCC 44246968 NUWOJTPHZLUQQN-AREMUKBSSA-N 433.677 6.816 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CC[C@@H](C2(O)C4(CCCC4)CCC24CCCC4)C3)C1 85550128 YDZHZRCGUOPLTM-LOODTLGISA-N 448.735 8.687 30 1 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5.165 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587825831 FPSYOTDJYOPBTR-YTEVENLXSA-N 442.328 5.195 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#Cc3ccccc3)cs2)N1 587845662 FGRUZXKFAXARGC-RCDICMHDSA-N 426.354 5.673 30 1 IKEF O=Cc1ccc(/C=C\c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883768 XCLFAZQPHVWRNV-FPLPWBNLSA-N 448.349 5.687 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccnc(N)c2[nH]1 587958276 DMJVHALALQQYMM-MDZDMXLPSA-N 426.693 8.290 30 1 IKEF COc1cc2c(cc1OC)[C@@](C1CCCC1)([C@H](C#N)c1ccccc1)NCC21CCOCC1 963192062 QAERSHRUPNDJAO-YWEHKCAJSA-N 446.591 5.048 30 1 IKEF C=C1[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C(=C)C)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356599445 ZTTWSILEGFVQPN-ZCQLTQDTSA-N 436.724 8.111 30 1 IKEF CC(=CCc1cc(O)cc(C)c1O)CC(=O)C[C@]1(C)CCC[C@@]1(C)C(=O)C[C@@H]1OC1(C)C 2356722723 OITWJWWSAALUIJ-YGPDHOBYSA-N 442.596 5.577 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)O[C@@]1(C)CCC1=C2C(=O)C=C2C[C@H](O)CC[C@@]21C 2356762684 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432.295 5.368 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1 587231244 UQJCJDUSYUEFEL-UHFFFAOYSA-N 431.499 5.688 30 1 IKEF CCOC(=O)Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cccc(F)c1 587625820 OCUNHKXINZADCC-UHFFFAOYSA-N 433.323 6.117 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)C 587797359 WKAWLICMEYLJDZ-PEBXRYMYSA-N 448.376 5.736 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587826542 HWUUGFROLSKUIX-YTEVENLXSA-N 442.328 5.195 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c3c(ccc2c1)OC(=O)[C@H](c1ccccc1)C3 587908550 AINXBYSSPDRYJB-DEOSSOPVSA-N 438.910 6.147 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(C(=O)C(Cl)(Cl)Cl)c2c1 587910198 ODCDOLAUGZEEIE-UHFFFAOYSA-N 428.102 5.178 30 1 IKEF C=CCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC 653781539 CQXXWAAFYIGWKB-UHFFFAOYSA-N 444.547 5.583 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)/C(=C(\C)Nc1ccccn1)C(=O)c1ccccc12 962958612 QKSJGEVDCCINFF-BGTIYFRJSA-N 434.543 5.313 30 1 IKEF 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COC(=O)c1ccc(N=Cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2O)c(F)c1 587916671 REURCYORSWYJKN-UHFFFAOYSA-N 437.854 5.130 30 1 IKEF CCOc1ccc(OCC)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587935014 LNAVSGZCKBEHHO-UHFFFAOYSA-N 448.542 5.325 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cncc(C)c2[nH]1 587962487 XZEBPPGZUJJQGR-ZHACJKMWSA-N 425.705 9.017 30 1 IKEF CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1O 2356368215 MQPMNFVAMNKAHK-ZBLYBZFDSA-N 444.612 5.899 30 1 IKEF CCCCCCCCCCCCCCC=COC[C@@H](O)CO[P@](=O)(O)OCCN 2356416366 QYTPGOPLNFESQC-OAQYLSRUSA-N 437.558 5.061 30 1 IKEF C=C(C)C=Cc1c(O)cc(O)c2c1O[C@H](c1ccc(OC)c(CCC(C)(C)O)c1)CC2=O 2356423433 ZKIWCYIIXDCABS-QHCPKHFHSA-N 438.520 5.106 30 1 IKEF CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C=O)C1 2356475218 TXZGYZBGLCFIQO-ABRMOEMCSA-N 436.592 5.378 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@]23C)[C@]1(C)CCC(=O)O 2356486585 XRIHZHOYMJHOPT-MMLQZRAMSA-N 440.712 8.595 30 1 IKEF CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@@H]1c1cccc(Br)c1 95599707 GQKDYGFFSFJDER-LJQANCHMSA-N 449.801 5.397 30 3 IKEF C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C 40423291 XFALGIQXDHGEPT-OLJSRXJXSA-N 440.712 7.665 30 1 IKEF in-vitro COc1ccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1O 58523713 ZVUNESMRPFCKGG-JQAMDZJQSA-N 429.320 5.433 30 1 IKEF CCOc1ccccc1/N=C1/C(O)=C(OC)/C(=N/c2ccccc2OCC)C(O)=C1OC 66136383 NCJHOQXFJDQDBS-GAHATOAQSA-N 438.480 5.175 30 1 IKEF CCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 85568573 ADSQBWKZBXPZNO-UHFFFAOYSA-N 444.656 8.398 30 1 IKEF biogenic CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccn2)cc1 95577526 ARACGEWDWSGCLO-QHCPKHFHSA-N 430.548 5.306 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(Br)c1 103521015 GXYDAPQWKSESFF-IBGZPJMESA-N 430.342 5.623 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCC 136817836 IHFOKUGZVRWBAV-IOWSJCHKSA-N 436.853 12.051 30 1 IKEF CC(C)=CC[C@@H](O)/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CO 138978395 BSOTZKGEWFTERO-YXOCCJLKSA-N 426.597 5.490 30 1 IKEF O=C1CCC[C@@H](c2c(F)cccc2C(F)(F)F)N1Cc1ccc(OC(F)(F)F)cc1 166854466 AKHRIKMRYSIIOK-INIZCTEOSA-N 435.339 5.997 30 1 IKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccc(F)cc1 169704780 WZRPOUVKQIENNX-UHFFFAOYSA-N 438.462 5.387 30 1 IKEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3CC(C)(C)[C@H](O)C[C@]3(C)CC[C@]12C 238734898 YDQHZYOGXPYNKG-JYBFEMDZSA-N 440.712 7.348 30 1 IKEF C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255205852 DJEHHOPRZXJCAP-HDMIJCIJSA-N 438.696 7.556 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc2c1 587068004 VUQVDSCLFDJDDB-UHFFFAOYSA-N 438.712 5.677 30 1 IKEF O=CCCC[C@@]1(Cc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338656 UHXJNEFBTIZQKB-AHWVRZQESA-N 436.454 5.380 30 1 IKEF CCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521781 GHBWUUHLUMXZRM-PMERELPUSA-N 432.648 8.347 30 1 IKEF CCCCCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597862 SFBUSUPDAGLRAH-RPLLCQBOSA-N 432.516 6.444 30 1 IKEF CCCCc1nnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587881934 GOWUMXRQSDKWOR-UHFFFAOYSA-N 442.346 5.096 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C\c3ccc(C)o3)cc(C(=O)O)c2c1 587908625 CYDXXGZMSVJLGE-NTMALXAHSA-N 443.886 6.067 30 1 IKEF CCC#C[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962678713 RWDSHYNCTXSBRA-HSZRJFAPSA-N 431.454 5.050 30 1 IKEF O=C(/C=C/c1cccc(OCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O 1857590898 BZOSPZDADJSUNX-FOCLMDBBSA-N 441.571 5.896 30 1 IKEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)Nc1cccc3ccccc13)C(C)=CCC[C@@]1(C)O[C@H]21 1857643317 WMDZALYLEIMZOH-KXSJSVFLSA-N 433.504 5.142 30 1 IKEF C=C(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356432223 UKAKQBVHJAEXJL-SZXOVQPSSA-N 430.673 5.642 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CC 2356473495 HISZBVWOYRUGHP-QGLOWFEKSA-N 446.716 6.111 30 1 IKEF C=C[C@H]1[C@@]2(C)CC[C@]3(C)[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]3(C)[C@@H]2CC[C@@]1(C)[C@H](C)C(=O)O 2356558008 JIJBCKTUZZUZGI-BWPFOSPQSA-N 442.728 8.365 30 1 IKEF CCCCCCC=CCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 2356794757 LJXWHFSXTBPQPZ-UHFFFAOYSA-N 443.760 10.138 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)n(C)c1=O 28952576 UVKBNDDDMIQENX-PZMFUHBFSA-N 444.572 5.110 30 1 IKEF N#Cc1c(Nc2nccs2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 49802514 NPIWTBKLISZNRA-UHFFFAOYSA-N 441.545 5.384 30 1 IKEF N#Cc1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)C3CCCC3)CC2)cc1 98208257 FTSMDZBUBLYVKI-HHHXNRCGSA-N 436.571 5.256 30 1 IKEF in-vitro C[C@H](c1ccccc1)N(Cc1ccccc1)/C(=N/c1ccccc1)SCc1ccccc1 103947706 WVXUCEFCKNTJBW-RNRZBRGRSA-N 436.624 7.871 30 1 IKEF CCCCCCCCCCCCCCCCC(=O)C[C@H]1OC(=O)/C(=C2\CCCCN2)C1=O 142774689 OPPMWGAXISREHM-SBXHHDGASA-N 447.660 6.339 30 1 IKEF CC[C@H](C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2[C@@H](C)CC)nc2ccccc21 215806861 WRELPCUGNHREMK-ZBXVFRPBSA-N 426.564 6.624 30 1 IKEF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2)c1C 586947502 PREUOWIBTJLIFO-UHFFFAOYSA-N 436.924 5.173 30 1 IKEF C=C(C)COCCNc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587758943 ZIZOQYKPYYFLMQ-HJPURHCSSA-N 447.392 5.391 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(-c2ccc(Cl)cc2)no1 587876555 IAACCGSMRWQJOO-UHFFFAOYSA-N 433.722 5.207 30 1 IKEF O=C(C[C@@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@@H]2CCCN21)C(F)(F)C(F)(F)F 963109484 UWWMLJDBJCMYJJ-OXJNMPFZSA-N 445.378 5.386 30 1 IKEF N#Cc1ccc(Nc2nccc(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1 1857563076 XRENHHRXIIBXTK-UHFFFAOYSA-N 425.398 5.701 30 1 IKEF CC(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c(O)c2c1O[C@]1(C2)OC(C)=C(C)C1=O 1857580159 HKHRMWZAMZAYQE-VWLOTQADSA-N 426.509 5.060 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356448605 JDUIGAYKAPJCHV-CPWGUJTISA-N 436.592 5.089 30 1 IKEF C=C(CC[C@H]1CCCC(=O)C1(C)C)C[C@H](O)C=C(C)CC(=O)NCCc1ccccc1 2356792301 JOHSBWOXKZFJJO-RPWUZVMVSA-N 425.613 5.165 30 1 IKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@@H](C#N)C(=O)O)cc1 13756158 TURBSGRQDCXYTO-VWNXMTODSA-N 438.531 5.015 30 1 IKEF C=CCN(c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1)C1CC1 13794546 LZUIJNPNNDTITG-UHFFFAOYSA-N 430.394 5.379 30 1 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449603 ZKBQUTSESVOWOA-AZZGJVAJSA-N 440.536 5.167 30 1 IKEF biogenic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n1nnc2cc(/C=N/Nc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)ccc21 58506266 GDQFXXOLGMCLRJ-JQAMDZJQSA-N 438.335 5.000 30 1 IKEF CCCCCCCC[C@H]1[C@@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 73243016 QWCYEDXOPGWJIG-CZOQGKOKSA-N 442.603 6.925 30 1 IKEF CC[C@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccc(C#N)cc2)n1 82159525 JKKZVLVPTLOGBJ-IBGZPJMESA-N 427.552 5.196 30 1 IKEF N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 84670358 WYYSOGMUPDEQEM-UHFFFAOYSA-N 445.475 5.478 30 1 IKEF Cc1n([C@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc2ccccc2c1 96915333 LLUPIWQEHDUSKF-HXUWFJFHSA-N 445.542 6.629 30 1 IKEF CCCCCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322788 MFPNVTCFJOMZFZ-ODAZGFCZSA-N 444.656 6.288 30 1 IKEF CCn1nc(C)c(/C=C2/CCCC3=C2OC(=N)[C@@H](C#N)[C@@H]3c2c(C)nn(CC)c2C)c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c2cc(Br)c(F)cc2[C@@H]([C@@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587691868 DTDASZLGIAVXSP-IYYXKQCESA-N 428.132 5.778 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587733562 OPLOWWIVYKWKCQ-IZHWHUGBSA-N 435.340 5.925 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc(C#N)cc3)cc2)N1 587744111 YUPBAACKFQTYCX-FATZIPQQSA-N 437.312 5.876 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587772516 VSDUWTXZNAACSQ-ASSNKEHSSA-N 438.300 5.271 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1OC(=O)c1ccccc1Br 587902681 LIVCTYURVFIIFX-UHFFFAOYSA-N 441.708 5.730 30 1 IKEF CC[C@@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C23CCC(CC2)O3)cn(O)c1=O 2356472742 HJCSSOXITDMEEP-DYRKJOCBSA-N 441.568 5.273 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356488739 YVONXZZGYWHPNV-NAIUQFMGSA-N 426.641 5.913 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12 2356620994 KWNDBOQDSHKSCT-PKAMPQKLSA-N 438.696 6.980 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356632447 BXTRMZFDQUQQDL-HIGNNAAYSA-N 426.641 5.721 30 1 IKEF C#CC=C[C@H](O)CCCCCCCCCCCCCC=CCC#CCCC=C[C@@H](O)C#C 2356798739 SVACVAMHPMITNN-KYJUHHDHSA-N 436.680 6.888 30 1 IKEF CCCCCCCCCCCCCCC=CO[C@H](CO)CO[P@](=O)(O)OCCN 2356839439 LULXDGNUFGVYDS-OAQYLSRUSA-N 437.558 5.061 30 1 IKEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 263591435 MXZYUFNILISKBC-ITIYXRGGSA-N 440.502 5.198 30 3 IKEF C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 33495383 MQYXUWHLBZFQQO-OBMZSLFJSA-N 426.729 8.025 30 1 IKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 34310424 LZXVZTSHGYUWRT-YMWLQLAQSA-N 438.696 7.412 30 1 IKEF biogenic,in-vitro N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1 138759063 UYVOZUXHKOMLBE-UHFFFAOYSA-N 428.897 5.460 30 1 IKEF C=C1/C(=C\C=C\[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C2)C[C@@H](C)C[C@@H]1C 169687095 MQKBOWATMHGHDX-ZJZDXEIFSA-N 426.729 8.501 30 1 IKEF CC1(C)CC(=O)C2=C(C1)n1c(nc(=N)c3ccccc31)[C@H](C#N)[C@@H]2c1ccc(Cl)cc1 169691214 QSRNRRCVWGVXAH-UTKZUKDTSA-N 428.923 5.174 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(Br)cc2c1 587888252 IPYOTBGDDGDSAH-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(F)cnc2[nH]1 587958326 DXNHFMRTPIXNGN-MDZDMXLPSA-N 429.668 8.847 30 1 IKEF CC[C@@H](C)c1ccc([C@@H](C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1 1857768155 AZOFJFRTKKNOCL-RTBURBONSA-N 427.979 7.275 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)[C@@H](O)C[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356392031 MREFSUHVRKHKLN-FTXJGUHLSA-N 440.712 7.204 30 1 IKEF C=C[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356412523 SGSTXIYMJKMVRG-KUDNLQBSSA-N 442.728 6.997 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C 2356511570 DESNVFJPSFPUNJ-SJPODNHUSA-N 428.701 7.204 30 1 IKEF C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)c[nH]1 2356585361 NCHIBUNXTRMMQJ-MOVZSWAISA-N 449.679 7.207 30 1 IKEF C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)OC)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356659831 UTSHJHGOFCOBMA-YTFNCPKPSA-N 448.600 5.161 30 1 IKEF CSc1cccc(/N=C(\O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)c1 34861075 FLPZBWHWAIVTIX-UHFFFAOYSA-N 449.963 5.534 30 1 IKEF CCCCCCCCCCCCCCCC(=O)NN1CCN(c2ccc(F)cc2)CC1 49762153 QOFGBIPMLMGHIK-UHFFFAOYSA-N 433.656 6.460 30 1 IKEF Cc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 73310625 KPFAOODAYCUZPY-JDUMKTKRSA-N 434.620 5.728 30 1 IKEF COc1cc(O)c2c(c1/C=C1\Oc3cc(O)ccc3C1=O)C=C[C@@](C)(CCC=C(C)C)O2 238788237 QGYGOJZKDBQMAT-RLFCKUQXSA-N 434.488 5.633 30 1 IKEF Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1Cl 253916584 NVQNADPRMOAQOX-UHFFFAOYSA-N 438.915 6.889 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1 299858348 QVOMUSOMIBQOAC-KHPPLWFESA-N 442.648 7.092 30 1 IKEF CCCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359022 ZISFTAKUSUOUNG-BDYUSTAISA-N 426.572 7.570 30 1 IKEF CCCCCCCc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587814306 GVXLTQCZAMHBRX-BXKMTCNYSA-N 432.421 6.899 30 1 IKEF N#Cc1ccc(-c2csc([C@@H](Cc3ccc(Cl)cc3)c3nc4ccccc4[nH]3)n2)cc1 587921787 YXZNWSSAVDRRID-FQEVSTJZSA-N 440.959 6.586 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 2356456223 VOKLEOFNMAVWIU-IJAQKBQJSA-N 426.729 8.335 30 1 IKEF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC(c3c(C)cccc3O)=CC2=CC(=O)[C@@]1(C)O 2356756406 BYXAPCXRCDLMIZ-XADOIVSYSA-N 438.564 5.398 30 1 IKEF COc1ccc(/C=C2\C[C@H]3[C@@H]4CCC5=C/C(=N/O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=N\O)cc1 31905915 NWZJBNJSYJRIAZ-VKVNZMKESA-N 434.580 6.312 30 1 IKEF CC(C)[C@@]12CC[C@]3(C)[C@H]4CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]13O2 32296336 CMWZPPYBIGXKPR-LPSJIVJRSA-N 440.712 7.588 30 1 IKEF in-vitro CCCCCC/C=C/c1ccc([C@@H]2[C@@H]3C=CC[C@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1 38141630 CHNHQVSLPQQBAJ-RIPIAVLYSA-N 445.622 7.721 30 1 IKEF CCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1 43705819 LANWANJHTIFLHR-UHFFFAOYSA-N 431.705 8.927 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1ccnc(-c2ccc(OC(C)C)c(C#N)c2)n1 84688089 UCYGQEKDLZWYKE-UHFFFAOYSA-N 429.520 5.439 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)nc1 84690146 HXNNPYAGWJIBNA-UHFFFAOYSA-N 428.532 6.044 30 1 IKEF C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1 95590965 MTRUEVQGINMHEH-RPCRKUJJSA-N 429.519 6.057 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)CCCCCCCCCCC 103202872 ATDFLKOYVBKJPK-LKFSNVITSA-N 432.645 6.763 30 1 IKEF CN(C)Cc1ccc(Nc2c(C#N)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1 114037932 CEKGGQXKWPJWJK-UHFFFAOYSA-N 446.913 6.077 30 1 IKEF C=C(CC/C=C(\CCC=C(C)C)C(=O)O)[C@H](O)CC/C(C)=C/Cc1cc(O)cc(C)c1O 238744497 IXCLUNZMXGNIDX-PUPCQAQZSA-N 442.596 6.130 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@H](C)C=NOC[C@@H](C)[C@H](OCc1ccccc1)C(C)C 254012163 MWTCQRUHLHPMAV-KSZYUSJVSA-N 439.640 6.744 30 1 IKEF Fc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1Br 587095397 XGFRYLHSHXWIMQ-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587500732 VDMLVRGKRJWHSF-FQEVSTJZSA-N 445.740 5.700 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OCC 587802423 RQSDZFRCOAUWSQ-PEBXRYMYSA-N 448.376 5.738 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2cccs2)N1 587852471 LHXVQHKNWBSSBG-HXPMCKFVSA-N 445.361 5.050 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2cc(Br)ccc2OC)nc1 587908255 OTODXIMZUCPCNS-UHFFFAOYSA-N 444.712 5.707 30 1 IKEF COc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)ccc1OCC=C(C)C 963196645 QTLHSGFNOQPTAD-GGXMVOPNSA-N 438.571 6.253 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCN(C(=O)OCc1ccccc1)C2 963205278 NTLBOVNTOXDECS-IXCJQBJRSA-N 437.543 5.047 30 1 IKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccsc1 1857605237 ZWSGCKMKILXBQH-XZOQPEGZSA-N 447.535 5.334 30 1 IKEF CC=C[C@@H]1C(C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)=CC(C)=C2CC[C@H](C)C[C@@H]21 2356606137 FCQPLAILVSLWDT-JHVJFLLYSA-N 431.532 5.933 30 1 IKEF CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC=C3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356807339 WGNIXJBVYYACQC-WWXRLVJJSA-N 436.592 5.234 30 1 IKEF Cc1cc(O)cc2c1O[C@](C)(CC1=C3C[C@@H](O)C(C)(C)O[C@@H]1C(C)(C)CCCC3=O)CC2 13430989 ZTHCYPHYCZDHSI-SHQBLQIYSA-N 442.596 5.179 30 1 IKEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2)S1 13887478 RVDDWJUTQXPSOJ-USXRGHEGSA-N 443.524 5.056 30 1 IKEF N#Cc1ccc(OCc2cn(Cc3ccc(C#N)c(-c4ccc5ccccc5c4)c3)cn2)cc1 28968215 PNPUMBMWNAICKL-UHFFFAOYSA-N 440.506 6.074 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 34326991 FIBGAYXHSCIKKR-QIAQEWGPSA-N 438.740 8.789 30 1 IKEF CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O 40414084 UFNSPVPZCKZBHN-FNZWTVRRSA-N 430.585 5.509 30 1 IKEF biogenic O/N=C(/c1ccnc(Oc2cc(Cl)ccc2Cl)c1)N1CCN(c2ccccc2)CC1 72181953 QKTLTJHTKFYZDN-ROMGYVFFSA-N 443.334 5.139 30 1 IKEF O=C1C(Sc2ccc(F)cc2F)=C(Sc2ccc(F)cc2F)C(=O)c2ncncc21 73218989 BLCQPMZFMPZWQL-UHFFFAOYSA-N 448.422 5.208 30 1 IKEF COc1ccc(CO/C(O)=C2/C(C)=NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OC)c2)cc1 103653423 QICWNQOGHGJHAN-IWSBZPQYSA-N 433.504 5.255 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599582 GTAACCDOEDJJQD-UHSQPCAPSA-N 444.571 7.390 30 1 IKEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 587881240 QWLUXPRJIVZIFA-UHFFFAOYSA-N 438.354 5.591 30 1 IKEF Cc1ccc(-c2[nH]c(=NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc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c1c(Cl)cccc1/N=C(\O)c1ccc(F)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 3021352 OYZMWTXKJCUMFL-KBPBESRZSA-N 438.952 5.090 30 1 IKEF Cc1ccc(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)o1 4793292 GAJBBRDHZHUVRC-ZEQRLZLVSA-N 427.504 5.147 30 1 IKEF C=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 28641161 GQVANDSSNAAGEB-UHFFFAOYSA-N 432.649 5.885 30 1 IKEF CCCCCCCCCCCCCCCCCCO[C@@]1(C)NC(=O)C(C(=O)OC)=C1C 43888961 CSFZXYICIJVNLY-AREMUKBSSA-N 437.665 6.600 30 1 IKEF CC(C)(O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21 45318678 JDRVKUPJDVCWMU-UHFFFAOYSA-N 436.902 6.160 30 1 IKEF Cc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(F)cc1 95588334 ZMYRHFJUDZVWJQ-HHHXNRCGSA-N 425.483 5.490 30 1 IKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(OC(F)(F)F)cc1 103184126 DLYHTAVRRGJXTQ-FHSPBHNKSA-N 431.414 5.461 30 1 IKEF C=CCOc1ccc([C@@H]2CC(=O)c3c(OC)cc(OCC=C)c(CC=C(C)C)c3O2)cc1 103205249 HLTOUINQXAHFML-QHCPKHFHSA-N 434.532 6.040 30 1 IKEF O=C1CCCCCCCCCC[C@@]2(CCCO1)N=N/C(=N/c1ccccc1Cl)S2 103216764 ILEJWCFMUBLHQW-KEPZKYLNSA-N 436.021 7.461 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H](c2cccnc2)/C1=C(/O)OC(C)C 104076506 USGBEZTVTKMAFO-WQEQVVCKSA-N 436.939 5.889 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)c1cccc2ccccc12 253633092 DJVGYSGUHKDBEY-DMOAHHJKSA-N 427.588 5.938 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 261499015 WWTBBRMTEFBUND-ZZCSGZEHSA-N 428.701 7.348 30 1 IKEF endogenous,in-man CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1 299856809 CELGBMHIBAMTCJ-RUZDIDTESA-N 440.543 5.392 30 1 IKEF N#CC[C@@]1(c2c(Cl)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324930 AZKTZJNBUCTRKV-NFBKMPQASA-N 442.273 6.006 30 1 IKEF N#CC[C@@]1(c2cc3cccnc3s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375950 WCZIFIKWOMWOQS-QPPBQGQZSA-N 430.460 5.309 30 1 IKEF C=CCOc1c(Br)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587500202 SGXAIHKUWQXWEB-HXUWFJFHSA-N 443.337 5.608 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2sccc2-n2cccc2)N1 587845469 REOFBRRZTUDORA-ZUOKHONESA-N 430.346 5.132 30 1 IKEF Cc1cc(Br)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878285 VZSNZVXLKJTEPE-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C#Cc3cc(Cl)ccc3OC)cc1)CC2 587905690 DYPMIEKURMQQNW-PXLXIMEGSA-N 428.915 5.970 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)nc1 587907610 DDFZLAGHHJPHIX-UHFFFAOYSA-N 448.994 6.926 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(F)cc2[nH]1 587959142 JJAHDPGIYONMTM-KTKRTIGZSA-N 428.680 9.452 30 1 IKEF CC(=O)Oc1ccc(N=C2C=CC3(C=C2)c2cccc(F)c2CCN3[C@@H]2CCSC2)cc1 962719132 YDSHUPVTBZGCML-OSMGYRLQSA-N 448.563 5.209 30 1 IKEF O=C([C@H]1Cc2ccccc2[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)C(F)(F)F 962732207 YEGHRXBDXYNKDU-HUUCEWRRSA-N 441.293 5.459 30 1 IKEF O=C(/C=C/c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12)c1ccncc1 1857746638 QGSXVYAMZYZVPL-OUKQBFOZSA-N 438.508 5.323 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 2356434707 BKTRGHKZQSHBHT-BMMRVUQTSA-N 440.668 6.908 30 1 IKEF C=C1[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@@]21C 2356557666 VWMQQJKOXZEWFR-IQTPXWAVSA-N 426.685 6.670 30 1 IKEF COC(C=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@]12C)OC 2356801138 RJRBYAWVZFAZGW-OUKZFHLRSA-N 432.601 5.241 30 1 IKEF COCC[C@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl 36286365 DIFWLIKHISATKJ-APWZRJJASA-N 449.330 5.324 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCC(=O)OC(C)(C)C)C[C@@H](O)C[C@@H]1O 40564937 GVGPJSIZUOXPOQ-QJPDEEHLSA-N 444.656 5.885 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@H](F)P(=O)(O)O)OC 43481935 AXYAECHUOCJWMS-VQTJNVASSA-N 440.533 5.889 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@H](C)O)NC(C)=O 43706212 HUAQRDAJXAVEAH-AZGAKELHSA-N 427.714 6.930 30 1 IKEF CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1 101729253 NPXOZHHKGNGJQB-ZMOGYAJESA-N 437.500 5.286 30 1 IKEF S=C(NN=C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 103223997 NJDDLXPBZUWMOE-UHFFFAOYSA-N 435.596 6.016 30 1 IKEF CCC/C=C\C(Br)=C/[C@H](O)CCCCCC/C=C/C#CC#CCCC(=O)O 169622014 OPRGCPSNLIJMIG-LIZBYUPBSA-N 435.402 5.751 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255204284 CTSXUIWIOTUWDC-VEMXRFJGSA-N 442.728 6.996 30 1 IKEF CCCCCCCCCCCC[C@@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991412 MCSYHPVOLGNIKR-HXUWFJFHSA-N 441.615 8.103 30 1 IKEF Fc1c(Br)cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1F 587095030 NEFNDPUZAQPHRE-UHFFFAOYSA-N 445.107 6.308 30 1 IKEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(Cl)cc2)n1 587498004 CKVQXGCJHLKICU-HSZRJFAPSA-N 431.923 5.702 30 1 IKEF Cc1c(-c2cc(Br)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626778 ZUCHARHKBNMMFM-UHFFFAOYSA-N 440.156 7.083 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(C(F)(F)F)c2)N1 587714681 WQQKVOXCAVPLDM-BBATYDOGSA-N 427.239 5.298 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Br)cc2ccccc12 587890017 KOKFDRMRQHXRST-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF Cn1cccc1CN1CCc2sccc2[C@@]1(CC#N)c1ccc(OCC(F)(F)F)cc1 962396330 FZDUUIQQCFNLHW-JOCHJYFZSA-N 445.510 5.243 30 1 IKEF Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cccc(Br)c1 1857587351 BRCHQIJQNDOOHO-ZHACJKMWSA-N 427.323 5.362 30 1 IKEF COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O 1857621660 AVAPZOLICUVONG-UHFFFAOYSA-N 434.488 5.159 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OC[C@H](C)O3)c2ccc(OC)cc21 1857758364 ZZFXVVHVLCJDSA-NRFANRHFSA-N 428.617 5.738 30 1 IKEF C=C(C)[C@H](C)CC[C@@]1(O)C(=O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]21 2356451342 CISDLWQDEQWDMB-PEVSWRGWSA-N 443.672 5.231 30 1 IKEF C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)[C@H](O)CC[C@@H]4[C@]3(C)CC[C@]2(C)C1 2356549689 DUGUOZHQZXSOBI-DVZNRNOCSA-N 444.744 7.530 30 1 IKEF C=C1C=C2[C@]3(C)[C@@H](CC=C[C@]34[C@H]1C4(C)C)CC[C@@]21CC[C@H](C[C@H](CO)CC2=CCN=C2)C1 2356834885 KFMJLBZJEBPXME-KXSKWUAISA-N 431.664 6.687 30 1 IKEF CCCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O 13572773 DGNGUAAUDHCQSZ-FTFKPFSJSA-N 428.576 6.609 30 1 IKEF Cc1cc2c(cc1/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)CC(C)(C)S2 25965728 JXHVRXRRSSBGPY-UHFFFAOYSA-N 449.667 5.224 30 1 IKEF CCc1c([C@H](C)c2c(F)cccc2F)nc(SC/C=C/c2ccc(C#N)cc2)[nH]c1=O 28862992 HUGILHWBPILREC-LLYBFZRZSA-N 437.515 5.439 30 1 IKEF CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N 34804736 TVZIAMLRFHJDFH-VXKWHMMOSA-N 442.485 5.082 30 1 IKEF CCCCCCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 43278800 HEXCGDDUHIJZKC-LVWGJNHUSA-N 449.683 8.851 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C[C@H](F)P(=O)(O)O 43481820 XNYDYIXHIQHKEW-RTBURBONSA-N 426.506 5.235 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccco1)c1nc([C@H](O)CCC)co1 49881419 GIICRZUNUKTLDB-RCZVLFRGSA-N 447.616 7.435 30 1 IKEF C=CCNc1nc(NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2ccccc2n1 84633685 OAJKWIMPJLJQEF-UHFFFAOYSA-N 427.483 5.231 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1 84688399 KCTOLUIEBKZHJD-UHFFFAOYSA-N 434.561 6.106 30 1 IKEF CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C1=O 85846970 LJDGRLBUXSKFJE-RILXQCJSSA-N 428.613 5.712 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCC[C@@H](O)CCCCC 86046352 CCWIJOSUZUGYSX-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic N#Cc1sc2nccc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1 146498443 GOZJXHZGYZFKIO-UHFFFAOYSA-N 446.620 5.164 30 1 IKEF C/C(=C\CC/C=C(\C)CCC[C@@H](C)CC[C@H]1O[C@@H]1C)C/C=C/[C@@H](C)C(=O)CCC(C)C 169715168 SQWGHKOSNDTIAK-XBIQKGMTSA-N 430.717 8.621 30 1 IKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)Cc1ccccc1 195478858 FUSQJEAGJDYGSH-MJXUZWQSSA-N 444.691 6.012 30 1 IKEF C[C@H](C#N)c1cccc([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587728803 BLUQKNDWZJCMDQ-BFIDETRKSA-N 449.367 6.041 30 1 IKEF C=CCOc1c(CC=C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800374 GJFFCRJUQVAVEJ-FPTDNZKUSA-N 446.360 5.514 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC[C@@]2(C#N)Cc1ccc(F)cc1 963193864 LZHRKDMKYCERKB-ULNSLHSMSA-N 435.546 6.081 30 1 IKEF CCCCCCC[C@@H](CCC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)cc1 2356584264 ZBVJAUGTYZFBQE-JTHBVZDNSA-N 426.601 6.531 30 1 IKEF C#C[C@H](O)C=CCCCCCCCCC[C@H](C)CCCCCCCCC=C[C@@H](O)C#C 2356746846 VAEFGKZDLREYOM-AWCRTANDSA-N 428.701 7.355 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)C[C@H](O)CCc1ccc(O)c(O)c1 2356755261 VFICMKUQMAPCOK-AREMUKBSSA-N 446.672 7.388 30 1 IKEF C[C@@H](CC[C@H](C)[C@H]1C[C@H]1C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 2356787793 VSGVYISQCNUCFI-XRLWSFTGSA-N 444.700 5.817 30 1 IKEF Cc1ccc(C/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)o1 4793289 GAJBBRDHZHUVRC-RPWUZVMVSA-N 427.504 5.147 30 1 IKEF C=C(C)C[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O 13602213 XVDHZRTXHJBNGO-KLTAGVMUSA-N 442.772 8.661 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 39013166 ZDIOZVZEDPWUSX-RJYNCZEQSA-N 430.673 5.498 30 1 IKEF biogenic C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@H]1O 72317230 GDUKBQQIBUKNKX-KZTDZDCXSA-N 430.673 5.951 30 1 IKEF CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccc(F)cc1 96910417 GBILPDJVHLPFKN-UHFFFAOYSA-N 439.510 5.822 30 1 IKEF Clc1cccc(Cl)c1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1c(Cl)cccc1Cl 103175955 GWVMFOHLFMAOMJ-FSNVEIJJSA-N 428.190 7.149 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CCO)CCCC)C[C@H]1O 169346875 YCUJKCRUXHIWHW-VDYYGYAKSA-N 430.673 5.952 30 1 IKEF C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 198884877 CECZLHJZSYFSLY-YUPKHPILSA-N 448.603 5.526 30 1 IKEF in-vitro CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@@]21C 238756994 GEHBFLFKYFSTFJ-VGJALBGUSA-N 442.640 6.238 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@H](C)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 238774084 XWIWUUQPYXGWKA-AKHVLMNGSA-N 442.728 8.675 30 1 IKEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ccc(OCc3ccccc3)cc2[nH]1 586911119 WCVLCUPNEOEDEC-HHHXNRCGSA-N 432.564 5.791 30 1 IKEF N#CC[C@]1(c2sccc2-n2cccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587378478 VPSPDNLWYNEREH-DHLKQENFSA-N 444.487 5.552 30 1 IKEF N#CC[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546219 IKSXVQSGJILXAJ-SIKLNZKXSA-N 425.362 5.182 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2ccc(C#N)cc2)N1 587730319 FGTSCIHGUXFSJJ-FATZIPQQSA-N 439.303 5.425 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(/C=C/C(=O)c3ccccc3)o2)N1 587831906 YPVSAVGPZPLIPY-KZCKZLETSA-N 440.312 5.701 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 587883697 SXPJXAAFKCZJHB-UHFFFAOYSA-N 439.298 5.279 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587963490 YCQBBTZCUGMBDU-VMQAFWMYSA-N 444.023 5.307 30 1 IKEF Cc1ccc(C(=O)/C=C/c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 587965214 IHJXNFRUTPYFTM-BUHFOSPRSA-N 449.432 6.039 30 1 IKEF COc1ccc([C@@]2(c3ccnc(C)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963188798 ATWRALHDNQQLDF-XZWHSSHBSA-N 445.566 5.814 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 2356314011 WWTBBRMTEFBUND-DHBSGYQCSA-N 428.701 7.348 30 1 IKEF CC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@H](C)CCC4)C[C@@H]2CCC[C@H](C)[C@@]2(C)C1 2356473129 UGDVDUDNGSZKIS-KYUDWZHDSA-N 434.620 7.948 30 1 IKEF C=C(C)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)CCC(C)=CCCC(C)=CCO 2356652413 AUDADELPAKYMJB-PMERELPUSA-N 426.729 9.433 30 1 IKEF C=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2C[C@H]1c1ccc(OC)cc1 13450694 IAPGWKTZZFXDJK-YADHBBJMSA-N 446.513 5.141 30 1 IKEF CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O 36222851 CRMOEFHNSZHGRL-UHFFFAOYSA-N 442.508 5.497 30 1 IKEF O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CCN(c2ccc(F)cc2)CC1 72103135 LOTDAFRARWDPNT-WCTVFOPTSA-N 442.494 5.124 30 1 IKEF CCCC[C@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=O)NC[C@H](CC)CCCC 82194696 UOEQPAYUAQOEAZ-NQIIRXRSSA-N 426.630 5.985 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)C(C)C 85644723 MNCPKWPHMGLTCN-HKBQPEDESA-N 436.853 12.051 30 1 IKEF biogenic CCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCCCCCO 86046295 BCSKSPASEHRYJF-GDLZYMKVSA-N 440.797 9.502 30 1 IKEF endogenous,in-man C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937476 FVWJYYTZTCVBKE-WJFSPTBISA-N 442.728 6.997 30 1 IKEF endogenous,in-man CC[C@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 299804927 RBDMVPLHNUYCLZ-JNBYDAKJSA-N 441.700 7.673 30 1 IKEF C=CCN(CC=C)c1nc(NC[C@H]2CC[C@H]3C[C@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 299876997 GOHBKZGMRNJIHG-XQBPLPMBSA-N 449.599 5.335 30 1 IKEF Cc1ccc(C(C)C)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473201036 QCOQHYXGJNLSHC-UHFFFAOYSA-N 425.485 5.117 30 1 IKEF COc1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1 587095515 IKIVWVVQUZCCDR-UHFFFAOYSA-N 428.254 6.295 30 1 IKEF N#Cc1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587589323 UUBIUTLOFPIEMG-BVAGGSTKSA-N 436.423 5.154 30 1 IKEF N#Cc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)C(F)(F)F)cc1 587621832 LASJHGBGBJRLGT-UHFFFAOYSA-N 433.187 5.090 30 1 IKEF CSc1ccccc1-n1cccc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc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c2ccccc2)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C 2356710988 CECZLHJZSYFSLY-CXEBODEDSA-N 448.603 5.526 30 1 IKEF C=C1/C(=C\C=C2/CC[C@@H](CCCCCCC(C)(C)O)[C@]3(C)CCC[C@@H]23)C[C@@H](O)C[C@@H]1O 13682489 QYYKGLLHBFTBFY-DDWZFWDPSA-N 430.673 6.239 30 1 IKEF N#CC(CCCN1CCC[C@@](O)(c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1 27524831 IJMJLEIMOMJILP-NDEPHWFRSA-N 428.551 5.399 30 1 IKEF C/N=C1\N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C)cc2)C12CCC2 34808321 FPVAUINVHQUMOP-DIBXZPPDSA-N 428.483 5.448 30 1 IKEF CCCCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 43308064 HGTZFPVVZWVXHT-UHFFFAOYSA-N 439.662 6.359 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)O 85913240 USHLGTXWTJINJU-RUZDIDTESA-N 426.682 8.215 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 85966910 BYWVQXXACNFXHT-MUUNZHRXSA-N 436.765 10.074 30 1 IKEF biogenic CN1[C@H](c2ccc(Cl)cc2)CC(=NOCc2ccccc2)C[C@H]1c1ccc(Cl)cc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c1cc2nc(/C=C/S(C)(=O)=O)[nH]c2cc1Br 586923831 XJWXMLJQNUVBJH-PKNBQFBNSA-N 429.380 5.080 30 1 IKEF FC(F)(F)Sc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1 587094805 ICZGKSMWZBWJOD-UHFFFAOYSA-N 430.295 6.879 30 1 IKEF N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329604 LOCPJEFGDRAFAW-XJUOHMSHSA-N 425.818 5.301 30 1 IKEF N#CC[C@]1(c2c[nH]c3cccc(Cl)c23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551062 CRWXBLFUMLIJPU-XUZZJYLKSA-N 430.847 5.298 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)c(C(F)(F)F)c2)N1 587710461 GLUVCWDBEKCPDY-MGNBDDOMSA-N 445.229 5.438 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc(F)c2[nH]1 587961147 RURZLNTVBLXYNG-KTKRTIGZSA-N 428.680 9.452 30 1 IKEF CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2Sc1ccc(F)cc1 1772658093 REPAPABMEURJDJ-OAQYLSRUSA-N 435.528 5.090 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@]1(C)CC[C@@]13O[C@@]12CC[C@H]1[C@H](C)[C@@H](O)CC[C@@]13C 2356307809 UUQHSDXEXFGEPZ-IYORYSMWSA-N 430.717 7.380 30 1 IKEF CC=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc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c1ccc(C(F)(F)F)cc1N[C@@H]2c1c(F)cccc1Cl 43025245 ADQKSEQIPVZSDL-HXUWFJFHSA-N 438.852 6.720 30 1 IKEF Cc1ccc(S/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1 64499501 QBDFNLUULLRXAC-CIAFOILYSA-N 445.328 7.052 30 1 IKEF C=C(C(=O)OCCCCCCCCn1cncn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 73314740 PSFKJKBKAMHFPG-BWAGFHJFSA-N 427.589 5.060 30 1 IKEF CCCCCCCCCC(=O)O[C@H]1c2cc(C)cc(O)c2C(=O)c2c(O)cc(OC)cc21 85964612 VTSRYCSVWOJWGM-SANMLTNESA-N 440.536 5.733 30 1 IKEF biogenic CC(C)C1=CC2=CC=C3[C@](C)(COC(=O)c4ccc(O)cc4)CCC[C@@]3(C)C2=C(O)C1=O 85967940 HPEFOINJABTGSR-RRPNLBNLSA-N 434.532 5.589 30 1 IKEF biogenic Cn1c(C#Cc2cc3ccc(Br)cc3[nH]2)cc2ccc(Br)cc21 103259897 RNOZLSVXKWJMGG-UHFFFAOYSA-N 428.127 5.584 30 1 IKEF COc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]32)cc1 169302437 IYYCIRLLVDXMID-UMIMZVJRSA-N 438.633 6.008 30 1 IKEF CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC 238756513 RVBWYXOYAQXSNX-JCYYIGJDSA-N 438.781 9.890 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255280461 XHOGEOQSRLNKKB-NGQUACJCSA-N 442.728 6.997 30 1 IKEF C=C1CC([C@@]2(CCCCC3OCCO3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1 587828882 APTIEBFRGUWNII-OYHNWAKOSA-N 438.381 5.217 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(F)c(F)c(F)c2[nH]1 587963151 OVQHINPNFBTXDN-SCDIEPQHSA-N 446.557 6.917 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)cnc(Cl)c2[nH]1 587963286 RZCIXAZKVRYVJZ-YNSWCGQZSA-N 442.047 6.856 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCSC(=S)N2CCCCC2)cc1 1857612623 MWMIVXNGCTYANT-AWNIVKPZSA-N 446.037 6.119 30 1 IKEF C=C(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@@]3(C)CC[C@]2(C)C1 2356419048 FQXDAAPLCNFRBB-YPWPWPITSA-N 440.712 7.946 30 1 IKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1c(OC)cc2ccc(=O)oc2c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c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N 45337098 FJZHHGONPBLSBI-UHFFFAOYSA-N 441.362 5.831 30 1 IKEF O=C(c1ccc(-c2ccccc2)cc1)c1cccc(/N=C/c2cccc(C(F)(F)F)c2)c1 49808385 GMPUIYHDZUUZHZ-FDAWAROLSA-N 429.441 7.354 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 49878481 MEIJIKXWOMTKCH-SDNRFBISSA-N 428.657 5.657 30 1 IKEF Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1 53243422 HJYVFLFFWPCTSC-UHFFFAOYSA-N 446.539 5.586 30 1 IKEF CC1(C)C=C(CN2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)C(C)(C)N1 72107448 NIGSYTPUHXAUCW-JFMUQQRKSA-N 448.557 5.403 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(O[S@](=O)c3cccs3)c2c1 73157018 CELWGOQQPFRWOC-WJOKGBTCSA-N 440.549 6.308 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(O[S@@](=O)c3ccsc3)c2c1 73157024 RBGPOBCJAIPNQW-HKBQPEDESA-N 440.549 6.308 30 1 IKEF CC(C)c1ccc([C@@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Cl)cc4)c3S2)cc1 95604475 XQIZFIUKNZRONT-QFIPXVFZSA-N 429.976 6.845 30 1 IKEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc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endogenous,in-man N#Cc1cc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c2cc1C(F)(F)F 587048346 SWUPJFSMHOAFCM-UHFFFAOYSA-N 432.232 7.094 30 1 IKEF COc1ccc2[nH]cc([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2c1 587346904 NZNHZONLHGOYOB-AHWVRZQESA-N 442.446 5.189 30 1 IKEF Cc1ccnc([C@]2(c3cccc(C)c3C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c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c1cccc(C=NC[C@@]2(O)CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1O 2356737978 PFLCXOYUUHWAGR-CSUQKWNNSA-N 439.640 5.984 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356807045 AJBGDPDCIKQPST-GUCXSOLJSA-N 430.673 5.496 30 1 IKEF COc1cc(Nc2c(C#N)cnc3ccc(/C=C/c4ccncc4)cc23)cc(OC)c1OC 14945482 GERZPNGPYRKLLK-SNAWJCMRSA-N 438.487 5.441 30 1 IKEF CCCCCCCC/C=C\CCCCCCC[S@](=O)c1nnc(-c2ccccn2)o1 43463007 IDOYUWTVHAPZIZ-ASYYJWOLSA-N 431.646 6.887 30 1 IKEF COc1cc(/C(=N\OC(=O)OC(C)(C)C)c2ccc3ccccc3c2)cc(OC)c1OC 45497240 UEFOLCWLQLXJLK-ROMGYVFFSA-N 437.492 5.570 30 1 IKEF CN1[C@H](c2ccc(F)cc2)[C@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 49032409 FIGBIJZXBHJNSF-HNJSLSPMSA-N 446.541 6.682 30 1 IKEF CCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 49762921 NTHHJNPNFHMTQC-UHFFFAOYSA-N 438.520 5.838 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 82231277 IILSQOJEJVUUOI-OAQYLSRUSA-N 425.912 5.292 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCC2)[C@@]13C(=O)O 101479606 MRHWVBNJEKNBCY-XSHCDQKCSA-N 442.596 5.035 30 1 IKEF CC1=NC2=C(C(=O)CCC2)[C@H](c2coc3ccc(Cl)cc3c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c1cc(-c2ccc(Cl)cc2)nc2ccc(OC)cc12 299853502 LSRNRXDBSXAYPY-QIMHHNHGSA-N 434.967 5.494 30 1 IKEF CCCCCCCCOc1cc2nc(C[S@@](=O)CC3CC3)[nH]c2cc1Br 586959635 ONCKKWMXPAVRHP-SANMLTNESA-N 441.435 5.723 30 1 IKEF N#CC[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329086 XBPLKJAIBCRQSX-FYYLOGMGSA-N 442.273 6.006 30 1 IKEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447171 MMNORXRFCQXFLO-JXGODEHRSA-N 444.571 5.489 30 1 IKEF N#CC[C@]1(c2c(Cl)cccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545755 PFCILDJZFSEALP-SIKLNZKXSA-N 426.255 5.470 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587734824 WEZZGHXNSICWTP-LFVRLGFBSA-N 439.303 5.425 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c2ccccc2nc2ccccc12 587876820 OWDPPHKPAWMTRL-UHFFFAOYSA-N 433.338 5.600 30 1 IKEF CC(=O)C=C1O[C@]2(C)CC[C@H]3[C@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@H]2CC1=O 2356391530 ZVXZSCMKLHUURH-VNMFFLSHSA-N 444.612 5.408 30 1 IKEF N#CCCCCCCCCCCCCCCCCC=CCCCCCc1ccc(C=O)[nH]1 2356441028 AGXKVFRRGMJGAB-UHFFFAOYSA-N 440.716 9.251 30 1 IKEF C=C(CC[C@@H]1CCCC(=O)C1(C)C)C[C@H](O)C=C(C)CC(=O)NCCc1ccccc1 2356792302 JOHSBWOXKZFJJO-ZEQRLZLVSA-N 425.613 5.165 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cccc(F)c1F)C=CC2=O 28567718 CKBNUGYMLVEVNZ-UVYDXPIOSA-N 444.474 5.014 30 1 IKEF O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)nc(Cl)n1 43379634 IGOMIBSZOFYWDO-UHFFFAOYSA-N 437.649 5.439 30 1 IKEF CC(C)=CCC[C@](C)(O)[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C)(C)C(=O)C(C(=O)C(C)C)=C2O1 58511707 XYKOJYNENWCZQN-PGMDNKBISA-N 444.612 5.273 30 1 IKEF biogenic Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2c[nH]cn2)cc1Cl 73195640 ZTRXSQAFMVDLBU-UHFFFAOYSA-N 433.408 5.728 30 1 IKEF CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O 101544689 OZNBGGKJHMIWEF-QLFCOCRSSA-N 426.597 6.244 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)CC2CCCCC2)[C@]13C(=O)O 102219385 FUOMMLDFENOIIL-CYPANSJYSA-N 426.597 5.451 30 1 IKEF C[C@@]12CCC(=O)C=C1C=C(CCc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 261192382 ZPVDGPIFJNHZML-WQWGDOPQSA-N 433.548 5.775 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1[C@H]2c1ccccc1C(F)(F)F 299860091 ZNUIYTBCMBMBPH-FQEVSTJZSA-N 428.479 6.372 30 1 IKEF COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1/N=C/c1cccc(OC)c1O 473090599 WQTOWGCJDQALSG-YKBJUUEESA-N 437.495 6.209 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(-c3ccccc3OCc3ccc(Br)cc3)nc2c1 586997921 GADSUWFALRICIA-UHFFFAOYSA-N 438.712 6.096 30 1 IKEF Fc1c(F)c(F)c2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1F 587090921 CAODTTIRQVNPIX-UHFFFAOYSA-N 433.205 5.141 30 1 IKEF N#CC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329639 LTOMKOQAMDPFHW-GMAHTHKFSA-N 441.380 5.718 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2c(O)nc(O)nc2n1 587561502 IVWMDUMAWYJKPO-NVWWUQGJSA-N 433.552 5.052 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587734618 RVINBHSGOOIGDQ-VMVYJKDGSA-N 443.360 5.734 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]12/C(=C1/CC(=O)c3ccccc31)C(=O)c1ccccc12 963228662 MIWPLPDVKNZTFD-RSRQHKDCSA-N 433.551 5.823 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]12C(Cl)=C(Nc1ccccc1)C(=O)c1ccccc12 963242996 QYEPRGBFKHHBEE-GDJIYFAZSA-N 442.990 6.346 30 1 IKEF CCCCCCCC#C[C@@]1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2cnn[nH]2)C(=O)N1 1772637749 AKHWHZCWDGAKGK-QHCPKHFHSA-N 444.501 5.209 30 1 IKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC4CCOCC4)[C@@](C)(CC[C@@H]21)C3 1857596657 QQRAFSJREPNVPV-UZDFUANBSA-N 445.644 5.904 30 1 IKEF C[C@](O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)cc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c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1C(C)C 26720748 OZMQFVDHUFFRTA-FMIVXFBMSA-N 444.597 5.376 30 1 IKEF N#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 40979696 JAOYLMYMPINYDK-RQZHXJHFSA-N 434.543 5.477 30 1 IKEF CCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC 59211736 JMKCWKMHDPYHQE-ACCUITESSA-N 434.837 12.115 30 1 IKEF in-vitro C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 137665897 XSDDNSUCLCIHER-OPGMDCAGSA-N 440.756 8.581 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169321663 OPEDKDZTBILGTO-VSOOEFFASA-N 430.677 5.601 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C 257546298 SUMUIPKPDFCHLW-ROCLJXSSSA-N 442.728 6.997 30 1 IKEF endogenous,in-man C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587054967 NORVOGKZZXLGQQ-CYBMUJFWSA-N 449.297 6.545 30 1 IKEF C=CCNc1nc(C)c(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)s1 587365714 GQTLEFJJKQAQRZ-UHFFFAOYSA-N 427.529 6.686 30 1 IKEF O=C(c1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)C(F)(F)C(F)(F)F 587629747 FZOHIKATXIPFGI-UHFFFAOYSA-N 441.705 6.643 30 1 IKEF COc1ccc([C@H](C#N)[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1 587697787 UJFMENYSGPDMQQ-QUGJLEDBSA-N 437.740 5.307 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C/c1cccnc1)C(=O)c1ccccc12 587778677 OFAXWHFBERASIK-CMPVGNRCSA-N 449.323 5.041 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CN(Cc1ccccc1)C2 587884423 KGFLAQRHCRYBRF-UHFFFAOYSA-N 449.381 5.220 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CN(Cc1ccccc1)C2 587888631 PGDRMHPBJFDCDT-UHFFFAOYSA-N 449.381 5.220 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(F)c(F)cc2[nH]1 587963291 SCAHLPBQNIVDRL-PJBRDJOXSA-N 428.567 6.778 30 1 IKEF CCCCCCCCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O 653869570 WEKTVDQCYLRIEP-YUIMGRLZSA-N 426.427 6.026 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCC#N)(c2ccc(C(F)(F)F)cc2)N1 962958147 OTNNSOXDDMMFCK-NLFFAJNJSA-N 439.525 6.829 30 1 IKEF Cc1sc2c(c1C)CCN[C@]2(c1ccccc1C#N)c1ccccc1CN1CCCC1 963014160 ULFSVLPDHIJTFD-HHHXNRCGSA-N 427.617 5.270 30 1 IKEF CC(C)c1ccc([C@H](C#N)C[C@@]2(c3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)cc1 963118144 AGNULOCBLOLTKX-KMRXNPHXSA-N 442.534 5.734 30 1 IKEF CN(C)CCCCOc1ccccc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199814 ZAUJQVLWSFUGQA-YTMVLYRLSA-N 439.603 5.620 30 1 IKEF N#CCc1ccc([C@]2(c3ccccc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963200665 FMXOFYWUDRSIEM-PXJZQJOASA-N 445.591 6.229 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OC[C@@H](C)O3)c2ccc(OC)cc21 1857747140 ZZFXVVHVLCJDSA-OAQYLSRUSA-N 428.617 5.738 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1cc(O)c([C@]2(C)CC(=O)c3c(O)cc(O)cc3O2)c(O)c1 2356358401 PAAQQFIUAZCXFS-QUGAMOGWSA-N 438.520 5.481 30 1 IKEF C=C(C)[C@H](O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356422537 PBSKXBAFBYXXSM-BGYPTXNASA-N 428.701 6.750 30 1 IKEF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356679024 CGFULCPZWJDTKE-SOCBLINSSA-N 426.641 5.337 30 1 IKEF C=C1C(OC(=O)C=Cc2ccc(O)c(O)c2)=CC(=O)[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@@]21C 2356713260 COCOQHRWWNVESV-UBJKNDRWSA-N 436.548 5.536 30 1 IKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1[C@]2(C)CC[C@@H]2CC(=O)CC[C@]21C 2356721846 QIMPSOXWCKBEBD-KTPZUATMSA-N 446.672 5.140 30 1 IKEF COc1cc(-c2ccc3sc(-c4ccsc4)c(C#CCO)c3c2)cc(OC)c1OC 36388967 QXOKXZIVWIYPSI-UHFFFAOYSA-N 436.554 5.666 30 3 IKEF COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4cnccn4)ccc23)c1 28334015 AKSNSOUQMPFTQX-DUXPYHPUSA-N 448.313 6.126 30 1 IKEF Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C(C)C)C1 36426201 KSLVMNXIUJBLMD-DKUDOZJNSA-N 444.579 5.089 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@@H](O)C(F)(F)F 38791552 QZGLVEKNRHZOIB-YHYHBWOUSA-N 440.590 6.886 30 1 IKEF CCCCCCCCCCCCCCCCCCN[C@H]1CCc2ccc(OC)cc2C1 42923475 IJOJZZRIPHFIBA-NDEPHWFRSA-N 429.733 8.404 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC[C@@H](O)CCCC 86046319 ZJZKHYTZEMWKGC-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1-c1ccc(C#N)cc1 103243229 LKRZBVIVDZNQRA-UHFFFAOYSA-N 433.515 5.936 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)O 113613235 FYDAGLSVOSNEBV-MHZLTWQESA-N 440.753 9.204 30 1 IKEF in-vitro CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1nc2cc(C#N)ccc2n1C 169722391 VJKRKKNVGNOIMK-SFTDATJTSA-N 435.318 5.427 30 1 IKEF C/C(=C/Cn1cnc2c1c(=O)ncn2C)CC/C=C(/C)CCC/C(C)=C/C(=O)CC(C)C 207159126 YFUQCEYIDJYEII-NXCKWEAHSA-N 438.616 5.535 30 1 IKEF O=C1C(Cl)=C(NCCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21 299839966 UFGSUGXQTOJRGK-UHFFFAOYSA-N 445.950 5.035 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1C=NNc1ccc(Cl)c(C(=O)O)c1 587901374 AEJHCLORUSKBIQ-UHFFFAOYSA-N 439.298 5.546 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(I)c1 587917627 NUOCPHFYXZRMLB-UHFFFAOYSA-N 436.598 5.372 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(I)c1 587918070 ZFIKGZJWKHJBDV-UHFFFAOYSA-N 447.497 5.116 30 1 IKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963028689 PEFFFOHVDNVJHM-NKQQYQHASA-N 435.571 5.184 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(N2CCCC2)nc2ccccn12 963196774 QZIPHRKFCCOZDJ-AZGAKELHSA-N 433.559 5.147 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@@H](COCC)O[P@](=O)(O)OC 1857537173 KJJZDBHYHCTAOB-JOCHJYFZSA-N 438.586 6.653 30 1 IKEF CCCCCCCC(=O)CO[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 1857655838 HGWQWSGTCOJOIW-JPCXMOHRSA-N 430.673 7.057 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356523711 BSUXWWBLECNZOQ-FNMZUEQYSA-N 426.685 7.124 30 1 IKEF CC=C[C@@H]1C(C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)=CC(C)=C2CC[C@@H](C)C[C@H]21 2356606136 FCQPLAILVSLWDT-GQWLDOHISA-N 431.532 5.933 30 1 IKEF C[C@@H]1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356631082 OQAIRDOMBKASNS-ITTWUDAOSA-N 440.712 7.636 30 1 IKEF COc1cc2c(cc1OC)[C@@H]1[C@@H](/C(O)=N/c3ccccc3C)c3ccccc3C(=O)N1CC2 9559281 RILHDYJUFJRJBC-LOSJGSFVSA-N 442.515 5.137 30 1 IKEF CCCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27098028 BUZMZNUJEIOWIR-BHGSVWKISA-N 446.900 6.520 30 1 IKEF CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 28103620 RKMUUBDGMXCYTN-HUQJFRGNSA-N 440.536 5.728 30 1 IKEF CCC[C@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 29468375 LGYVEUKGCCILSC-NRFANRHFSA-N 447.670 5.272 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)cc1 85910169 DOLXPTLYXTUEKU-UHFFFAOYSA-N 432.689 8.520 30 1 IKEF biogenic CO[C@H]1Cc2c(csc2-c2ccc(C#N)cc2)C2(CCN(Cc3ccccc3)CC2)O1 95554925 VGEQWJOYCCEDNJ-XMMPIXPASA-N 430.573 5.323 30 1 IKEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc2c3c(cccc3n1)CC2 587215629 KKQVEQSNSXCALS-LPRFSCLISA-N 441.615 5.920 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(F)c(C)c2[nH]1 587958846 IPWXFSYKSAKWMA-KHPPLWFESA-N 442.707 9.761 30 1 IKEF CC1=C(C[C@]2(c3cccs3)NCCc3cc(C)c(F)cc32)C(=O)c2ccccc2C1=O 962304363 ZVBATMWRVNKSGZ-SANMLTNESA-N 431.532 5.371 30 1 IKEF Cc1c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n(C[C@@H]2CCCO2)c1C 963193967 SFSBPMMARRVJGW-RWPDHJIBSA-N 439.603 5.805 30 1 IKEF CCCCCCCCCCCCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(OCC)ccc32)C1=O 1857760756 FLSWGLXEYYJSBA-NRFANRHFSA-N 442.600 5.411 30 1 IKEF C[C@H]1C=C[C@]2(C)C[C@H](C)CC[C@H]2[C@]1(C)C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 2356324128 PUXIVBOHLPMCTR-XHVQEUIJSA-N 447.575 6.259 30 1 IKEF CCCCCCC[C@H](O)CCCCCC[C@@H](C(=O)O)[C@@H](O)CCC1(O)CCCCC1 2356357142 HCZQETRXAZQIHB-ZRBLBEILSA-N 428.654 5.586 30 1 IKEF C=C(CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356464081 WOMSIWHHEDWDPC-AGBLQDLRSA-N 426.729 8.335 30 1 IKEF CCCCCCCCCCCC[C@H]1C(=O)Oc2cc3c(cc21)C[C@H](CCC(C)C)OC3=O 2356589960 ZBZXQEXMHFZLEI-XZOQPEGZSA-N 442.640 7.518 30 1 IKEF Oc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br 13611033 FSZAJACMKKDWAX-IFRROFPPSA-N 439.025 5.349 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CC[C@@H](CC#N)O3)CC[C@@]21C 13862226 XOFGVIPVOIPDNS-BWJAHESNSA-N 431.661 6.834 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27201591 RAJROTVPMYRCLU-WPOAYTRTSA-N 438.615 6.038 30 1 IKEF O=C1N=C(N/N=C/C2=C(Cl)c3ccccc3CC2)S/C1=C/c1ccc(Cl)cc1 28712301 VFCUYMLQSNYUSF-JGYDOUFFSA-N 428.344 5.482 30 1 IKEF N#Cc1ccc(CN2CC[C@@H](Oc3ccc(NC(=O)c4cccs4)cc3Cl)C2)cc1 45195790 ZTRCILMQGAMYBL-LJQANCHMSA-N 437.952 5.179 30 1 IKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1[N+](=O)[O-] 45353975 BJCZTEUDQLRHIM-XDHOZWIPSA-N 449.459 5.053 30 1 IKEF S=C(N/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1)Nc1ccc(Cl)cc1 73223760 BUOPZWZKUHRFSU-FSJBWODESA-N 425.897 5.182 30 1 IKEF N#C[C@@H](c1ccc(F)cc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73417827 RAOAEGNWAOHESF-IBGZPJMESA-N 438.289 5.546 30 1 IKEF CC(C)(C)OC(=O)N[C@@H]1CCc2ccc(C#N)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 143475839 CBKFPRKETYGDAI-GHTZIAJQSA-N 431.363 6.031 30 1 IKEF O=C(/C=C/c1ccccc1OCc1ccc(F)cc1)/C=C/c1cccc(Cl)c1Cl 169322174 VDTKQRACVJXEQY-WFYKWJGLSA-N 427.302 7.007 30 1 IKEF CCCC[C@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 195051932 MKMXEOIBEFRGOU-FGRAPJJNSA-N 427.585 5.246 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 253638706 AIIXYCDTEGICEE-OQPDIIKNSA-N 439.603 5.204 30 1 IKEF CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257414262 FFKIQLXJMQUBQZ-IBLCUHNOSA-N 426.685 6.980 30 1 IKEF endogenous,in-man C[C@@]1(c2ccc(Oc3cccc(Cl)c3C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587502801 FHUQEZGHUZMEDM-MHZLTWQESA-N 443.930 6.763 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1C(=O)C1CCCCC1 587896983 SCXVFFMJJKEVLF-UHFFFAOYSA-N 434.388 5.528 30 1 IKEF CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2csc3ccccc23)C2=C(CCCC2=O)N1 1857574847 BGRZUHOAWVKGNV-XMMPIXPASA-N 428.557 5.816 30 1 IKEF O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1F 1857618974 ZZILIAQUYHWWDC-UHFFFAOYSA-N 443.318 6.908 30 1 IKEF CC(=O)C=CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@]2(C)C1 2356569743 QQLXJFLLGKNMKR-KAFSRORWSA-N 426.685 7.556 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356679021 CGFULCPZWJDTKE-CUGNBYRSSA-N 426.641 5.337 30 1 IKEF Cc1ccc(/N=C(\S)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1 13553520 VVZVJSXSPXMKIK-XMMPIXPASA-N 444.648 5.820 30 1 IKEF C[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705012 JVWCWIHXINYHOA-MHECFPHRSA-N 438.980 5.046 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1 43482107 GPPOEZFRRPLORQ-GGAORHGYSA-N 448.604 5.015 30 1 IKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCCCC3)n2)ccc2[nH]ccc12 49071202 NMRUWPRCOQSHGH-CMDGGOBGSA-N 448.574 6.038 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3nc(-c4ccc(C)cc4)sc32)cc1 71334574 RDGSLINMZIQBIF-NFBKMPQASA-N 431.557 6.157 30 1 IKEF C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 85547233 JEPUIYALBFAVBZ-VABVNSEKSA-N 426.685 7.056 30 1 IKEF biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 95573278 SQSABQNRVFVKDA-UFHPHHKVSA-N 449.550 5.888 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccccc2F)/C1=C(\O)OC(C)C 104009002 LHIAETUABUDTQB-QZSSFNABSA-N 425.525 6.041 30 1 IKEF C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 154587064 LALPXZPYBKOUEK-IHFHYTMCSA-N 447.619 6.166 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)/C=N\OC[C@@H](C)[C@@H](OCc1ccccc1)C(C)C 169334344 MWTCQRUHLHPMAV-KNHMLSSMSA-N 439.640 6.744 30 1 IKEF N#CC[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545754 HKROHPXMWWPXIW-UGKGYDQZSA-N 425.362 5.182 30 1 IKEF C[C@H](C#N)c1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570598 OLEBLJCCIIUANR-JNBOAGJCSA-N 447.490 5.925 30 1 IKEF Cc1c(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)cnn1C 587625632 IDJMWHKKLBJKFH-UHFFFAOYSA-N 425.279 5.362 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587772111 NMPPZFWIIIRRFV-WHEQGISXSA-N 438.300 5.271 30 1 IKEF CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C#N)c3)c2)c(Cl)c1 653895763 LJTFUNVUSLNKEV-UHFFFAOYSA-N 427.287 6.378 30 1 IKEF CCCC[C@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197086 XXHPEEZTTGWHOC-SXOMAYOGSA-N 448.532 7.262 30 1 IKEF Cc1nc(C(C#N)=NNc2cccc(C(F)(F)F)c2)sc1N=Nc1ccc(F)cc1 1081822511 LNEWGKONWVFIDI-UHFFFAOYSA-N 432.406 6.365 30 1 IKEF biogenic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l)[C@@]12O[C@H]1CCCC2=O)OC 2356789288 DCQVCWXEFXQBGF-SFLYRZDNSA-N 440.024 5.218 30 1 IKEF CCc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1 29127323 LQCWSNYVYUSZHB-UHFFFAOYSA-N 440.528 5.647 30 1 IKEF CC1=NN(/C(C)=N\OC(=O)c2cccnc2)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40866688 ZEGHYHRALOHPSJ-HXTGAFFQSA-N 446.482 5.113 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(=O)C(O)=C1OC 43888409 SQAGUYSHGBEJOS-FPOVZHCZSA-N 430.651 5.903 30 1 IKEF N#Cc1c(N)nc(SCC(=O)c2ccc(C(F)(F)F)cc2)c(C#N)c1-c1ccsc1 53229040 YXBJKHIRVZKATP-UHFFFAOYSA-N 444.463 5.129 30 1 IKEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1N(C)CC#N 71340736 AWRRRSWKOBJEKI-BFMBIBTESA-N 430.573 5.285 30 1 IKEF Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CC[C@H](C1)[C@H]34)C(=Nc1ccccc1C)N2 84520963 DVYJVYDWZQPPEH-GJWMGYQWSA-N 428.580 5.339 30 1 IKEF CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1coc2ccccc12 103245875 QFVJMVKVZHAZQP-NDEPHWFRSA-N 440.518 6.130 30 1 IKEF Cc1cc(C)c(-c2cc([C@H](C)O/N=C\[C@H](C)[C@@H](OCc3ccccc3)C(C)C)on2)c(C)c1 195486273 KZAPMFXANJFWBO-LUBOGCAFSA-N 448.607 7.208 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 255259493 PMBSWZWCNKVWLV-SCZCOUFESA-N 442.684 7.139 30 1 IKEF CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CCC)N(C[C@@H](C)CC)C1=N 299865221 SUYIZTDCYXLXIJ-RJGXRXQPSA-N 434.717 5.103 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(-c3cc4ccccc4n3CCOc3ccccc3Cl)nc2c1 587063967 GTRBWOKNZJAIBM-UHFFFAOYSA-N 447.325 6.442 30 1 IKEF FC(F)(F)CSc1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccn1 587091040 FOWQIHIPKRLACD-UHFFFAOYSA-N 428.308 5.328 30 1 IKEF Fc1c(Br)ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12 587092341 DOHAUCXXQBXUIQ-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF CCCCCCCCOc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1Br 587169452 WOEJLYWRGHHFFT-UHFFFAOYSA-N 449.364 6.783 30 1 IKEF 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Cc1c(-c2cc(F)cc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625561 DZEQUKQVRLUKBA-UHFFFAOYSA-N 429.257 7.339 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CCCC2)([C@H](C#N)c2ccccc2)N1 587731694 JDTSCHXHAPUQGZ-ZOUOIUENSA-N 427.361 5.815 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)cc1Br 587875188 OURJLOACWDCMRO-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(-c2ccc(C)cc2C)n[nH]c1-c1ccc(C)cc1C 587903711 NQIJYQLJUXVHTB-UHFFFAOYSA-N 440.974 7.039 30 1 IKEF CCCCCCCCCCC[C@@]1(c2ccccn2)NCCc2c(Cl)cc(Cl)cc21 963111221 NNJGDRSTYMMCDJ-RUZDIDTESA-N 433.467 7.699 30 1 IKEF CCCCCCCCN=c1[nH]c(SCc2ccc(C(F)(F)F)cc2)nc2ccccc12 1857534792 NOSVVSLUHNNQQN-UHFFFAOYSA-N 447.570 7.135 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CCC(=CCC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C)CO 2356522862 WNXNJTRCYLQHHK-LRTTUBAJSA-N 444.744 7.842 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C[C@H]5C(C)(C)C[C@@]43C)[C@H]12 2356536264 HPQUJGFPCYTEFO-OAPPCUDLSA-N 426.729 8.025 30 1 IKEF CCCC=CC(Br)=CCCCCCCCC=CC#CC#CCCC(=O)OCC 2356614059 GHVRQXGOEFTAJV-UHFFFAOYSA-N 447.457 7.259 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 13559154 GPVOQWAYDISNNG-RUZDIDTESA-N 448.353 6.572 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29238316 WKTIGYIYJKESCJ-QEXMXWOFSA-N 430.673 6.095 30 1 IKEF CCOC(=O)c1csc(/N=C(\Nc2cc(C)nc3ccccc23)NC2CCCCC2)n1 29571912 MKQCTDFHNGWRNK-UHFFFAOYSA-N 437.569 5.198 30 1 IKEF CC1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 36426065 PVKQKARZQXCEBC-YZMASTOMSA-N 438.696 7.412 30 1 IKEF biogenic,in-vitro CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc([N+](=O)[O-])c2ccccc12 40919296 DEELNHPAZIFZKZ-QOCHGBHMSA-N 429.567 5.666 30 1 IKEF CCCCCCCCC/C=C/CCCCCCCO[P@](=O)(O)NCC[N+](C)(C)C 44404042 LRAXSPPGUVYIEF-BUHFOSPRSA-O 433.638 6.437 30 1 IKEF C=C1c2cc(OC)cc(OC)c2[C@@H](c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1 95590531 HSZKGSOYFJUHDG-UIOOFZCWSA-N 432.516 5.672 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137449654 YLCDDKYCRUEEQG-CATPYWJGSA-N 426.641 6.828 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)OCCc1c[nH]c2ccccc12 238745715 NTBOCCPBHWFULN-KTKRTIGZSA-N 425.657 8.291 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255269345 SWEUJTWPRYKNNX-HIZNAZLYSA-N 442.728 6.996 30 1 IKEF CCCCC[S@](=O)[C@@]1(Cl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 299810415 WHBHPQMLBXKXAL-DKUAOUQUSA-N 437.045 5.347 30 1 IKEF CCCCCCCCS(=O)(=O)Nc1cc(CCc2ccc(OC)cc2)ccc1C(=O)O 473166249 FREFJEUOHIOQKH-UHFFFAOYSA-N 447.597 5.281 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br 587249436 LNVCLZLMSQRWMI-UHFFFAOYSA-N 441.373 6.186 30 1 IKEF C[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341232 WUNSLLBGWNHARV-YTMVLYRLSA-N 449.481 6.344 30 1 IKEF CCCCCCCCCc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N[C@@H]1CCCCC1=O 587631862 XRXXZSNVFJGWGT-LJQANCHMSA-N 434.983 6.495 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccnc(O)c2[nH]1 587962523 YHOOJEOTKKLSRC-KTKRTIGZSA-N 427.677 8.414 30 1 IKEF CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2[C@H]1C#Cc1ccccc1)OCO3 1857766852 AEHQSBQRXKJEFO-JOCHJYFZSA-N 433.463 5.507 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356746233 FIGYUEFAFCOSDX-ZLPGUXOCSA-N 430.673 5.929 30 1 IKEF CCCCCC[C@H](C)C(=O)C[C@@H]1C2=COC(c3c(C)cccc3O)=CC2=CC(=O)[C@]1(C)O 2356756404 BYXAPCXRCDLMIZ-NWBLWUIWSA-N 438.564 5.398 30 1 IKEF C=C(C=C(C)C)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356764333 AVUCQJAKPBEDCR-FLINSYERSA-N 438.740 8.335 30 1 IKEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cc(-c2ccccc2)cs1 45387150 CYRRBQKCXWDLQE-UHFFFAOYSA-N 435.545 5.108 30 1 IKEF CC(=O)O[C@@H]1C[C@]2(C)CC([C@@H]3CC(=O)C(C)=C[C@@H]3O)=CC[C@@H]2[C@]2(C)CCCC(C)(C)[C@H]12 85899481 AVKROXAXWOMCFG-MJJMKQQSSA-N 428.613 5.393 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCCC 86046390 IEHFWLFCKJUZHC-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF endogenous,in-man CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118922673 RXVIHDNLTKWAIL-UFBHKYMHSA-N 431.661 5.800 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937463 XHOGEOQSRLNKKB-OWBGZSFZSA-N 442.728 6.997 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(-c4ccccc4)on2)[C@]13C(=O)O 137989222 BNXGXIUQUPEBMW-GJJWIBOHSA-N 445.559 5.518 30 1 IKEF C=C(C)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 255235916 MPFMZABILBNGEL-QCIZWGLLSA-N 440.712 7.754 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C 256967718 UEWBRSZKEWLYPN-CRPWPCBBSA-N 426.729 8.335 30 1 IKEF endogenous,in-man CC(C)C1=C2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O 257416521 FLGCQFQUEPUAMZ-YJPHIFTGSA-N 440.712 7.348 30 1 IKEF endogenous,in-man Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cccc3c2c1CC3 587210282 MUGOZWOJYLIDOL-UHFFFAOYSA-N 437.252 6.202 30 1 IKEF CCCCCCCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587790821 GXDRSIRPUQANPD-XDHUDOTRSA-N 448.420 6.951 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815084 YBGXTBASHONPAR-CLOONOSVSA-N 446.448 7.507 30 1 IKEF Cc1c(Br)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587876420 FEZFLKLHNRNZAT-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(OC(F)(F)F)c(F)c1 963189384 CPOPZGGLVQHVHX-GMAHTHKFSA-N 426.413 5.937 30 1 IKEF COc1ccc2c(c1)[C@@]1(C=CN2CCC#N)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195033 OJVRNRXMKDUZGT-URLMMPGGSA-N 446.554 5.309 30 1 IKEF CCN(CC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)CCC(=O)O)cc3)C2=O)cc1 1857537666 VMLYZMPUFBVGSJ-DPIBHUQISA-N 432.564 5.274 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6CC[C@H](O)C[C@@H]6[C@H]5[C@@]4(C)N3)=CC(C)=C2C1 2356367284 ZXYMDZNZBSLZHQ-BFBJHKPISA-N 449.723 6.959 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CCC(C)=CC[C@H]1OC(=O)C=C1CO)COC(C)=O 2356441428 QNRWFUMAJPIGRH-LENYNDNJSA-N 444.612 5.289 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@H]21 2356473517 HTNJIJNQTWONSZ-IODNCRCESA-N 428.701 6.606 30 1 IKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H]([C@@]4(C)CO4)CC[C@@]3(C)CC[C@@]21C 2356555446 VSPYYMPPGGHPKR-IUBLYCOKSA-N 442.728 7.238 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@@H]4C[C@@H]5CC(C)(C)CC[C@]5(C)C[C@]4(C)[C@@H]3C(=O)C[C@@]12C=O 2356587899 BPMGUIIFKGMDLF-GIKAOCHISA-N 440.668 6.425 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 2356721795 ORNNIOPPXVEPKC-DVVMFNQBSA-N 440.712 7.082 30 1 IKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 2356729142 JEPUIYALBFAVBZ-JYUJFVMMSA-N 426.685 7.056 30 1 IKEF C=C[C@H](O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1 13490931 CARRCRVNGYBTJP-FQEVSTJZSA-N 429.438 5.931 30 1 IKEF C#CC[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O 13602231 BNMNVFUUOTVVKI-ROMNCUSUSA-N 426.729 7.718 30 1 IKEF CCCCCC(=O)O/N=C/[C@H]1C(C)=NN(c2ccc(C)cc2)[C@@H]1Sc1ccc(F)cc1 40873481 HVZBZHSFKLMTFS-ITHRCRDSSA-N 441.572 6.174 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](O)CO)cc1 42964491 UNINHLLQTULJDY-VWLOTQADSA-N 435.649 6.090 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCC[n+]2ccsc2)C1 43365842 VZAGCGOQXREEFW-FTJBHMTQSA-N 438.742 7.329 30 1 IKEF CC1=C(C)C(=O)C(CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 59498709 PXMRUFUVYOGJJN-VABKMULXSA-N 430.717 8.647 30 1 IKEF CCCC[C@@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2 66111908 CSOWJAJILKNKPQ-VPUSJEBWSA-N 426.516 5.018 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 103875616 HTJNETFEUCYRMK-SJQDLUOESA-N 443.590 5.591 30 1 IKEF Cc1ccc(/C(O)=C/C=N/c2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 104706024 WNGKFLBAGRKKST-XMIQUKNQSA-N 444.516 5.040 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119312715 XHOGEOQSRLNKKB-SALWMFLGSA-N 442.728 6.997 30 1 IKEF in-man C=CCc1cc(OC)c(O[C@H](C)[C@@H](OCC(C)C)c2ccc(O)c(OC)c2)c(OC)c1 206028423 LBIUKUPBYZDWBW-MZNJEOGPSA-N 430.541 5.328 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255220239 ITRZNXCPANBMMO-ONAXBPCTSA-N 440.712 7.204 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C)C(C)C 257418152 FPGXQODNUNHTTC-RDNWLQFHSA-N 426.729 8.191 30 1 IKEF endogenous,in-man N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)C2 299806517 VQRXJDFSVAHLSS-WVPZODRTSA-N 437.587 5.448 30 1 IKEF CCOc1ccc([C@@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1 299861491 LNAPWCFJPJXZJR-RUZDIDTESA-N 436.511 6.024 30 1 IKEF N#Cc1cc(F)ccc1-c1nc2c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cccc2[nH]1 587156901 AYQOFSHGDQOTPY-UHFFFAOYSA-N 442.347 5.651 30 1 IKEF CSc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891527 JBJDLHQIFMJSIJ-UHFFFAOYSA-N 448.293 5.324 30 1 IKEF CCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O 1857656729 YCWJXEURLSOQMC-UHFFFAOYSA-N 438.681 7.681 30 1 IKEF CCCCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O 1857773210 OZWQUTZMLSVZIV-UHFFFAOYSA-N 426.509 5.835 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C=O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 2356349715 MKMLAQLNFVFNRK-JTFCAIHNSA-N 442.728 7.738 30 1 IKEF CC(C)[C@@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356681295 PHSZAZSSTVAOCG-WKGRJEDGSA-N 440.668 5.416 30 1 IKEF Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1 2356828517 IHRUGBFEPPIMPY-LADGPHEKSA-N 439.563 5.718 30 1 IKEF C=CCN(C)CCCCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1 28710571 VDHMIZYHVAARKA-UHFFFAOYSA-N 429.988 6.114 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2cccnc2)cc1 49589314 HYJPLNYSCJBPEX-UHFFFAOYSA-N 438.656 8.194 30 1 IKEF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O 73161556 QVXUOMWHGBOJND-PDBXOOCHSA-N 434.576 7.117 30 1 IKEF C/C(=N\Nc1nc([C@H](C)NC(=O)OCc2ccccc2)cs1)c1ccc2c(c1)CCC2 95586954 ALPASYXLQKQNEU-DCMOEJRUSA-N 434.565 5.455 30 1 IKEF COc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1 95591229 KNHJVEIZQFROKQ-UHFFFAOYSA-N 438.556 5.928 30 1 IKEF CCC[C@@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2ccccc2CC)=C(O)O1 101023791 IQVCUEOPWHVTCP-HHHXNRCGSA-N 432.585 6.992 30 1 IKEF N#Cc1ccc2nc(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)c(NC3CC3)nc2c1 144435448 GWMLVWXKSTZWMO-JOCHJYFZSA-N 437.469 5.281 30 1 IKEF CC(=O)/C=C/C[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC(=O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1 238787205 QQLXJFLLGKNMKR-ZSTPUZFGSA-N 426.685 7.556 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C 255225774 LFPVZIIPFONRSW-UUKUQQAMSA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 256367735 AJBZENLMTKDAEK-QQTZTMICSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 257620710 XHOGEOQSRLNKKB-QOLZDSRISA-N 442.728 6.997 30 1 IKEF endogenous,in-man CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1cccc([N+](=O)[O-])c1 299821434 FNRNHLAHRSPULI-VBOQVSJCSA-N 444.616 7.203 30 1 IKEF N[C@@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12)C1CC1 587888452 NAMXBJUJARHNRF-RUZDIDTESA-N 437.370 5.267 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@]5(CC[C@@H]4[C@H]3CC[C@@]21CC)NCCc1ccc(F)c(C)c15 962086833 ASNSDRGDOMRRQJ-JOBUELCTSA-N 447.638 5.802 30 1 IKEF C[C@@H](C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356465337 NZUNSIQTLLZQIV-RQICPEQFSA-N 440.712 7.492 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12 2356638840 SWXIPZXTCYKJSD-NTCNNDGISA-N 438.696 6.981 30 1 IKEF C=C(C)[C@@H](C)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[C@@H](C)C(=C)C 2356718979 LYHFPFHWBXEUPX-MEKGRNQZSA-N 438.784 11.097 30 1 IKEF COc1ccc(-c2ccc(C(=O)CCc3ccc4ccccc4c3C(=O)NO)cc2)cc1 588933 SJEZCZDPHRGCGU-UHFFFAOYSA-N 425.484 5.450 30 1 IKEF C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C 14720219 XWMMEBCFHUKHEX-ONQQDCLKSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)OC[C@H](O)CO)cc1 44247020 MHXVGOOTYSSZKV-AREMUKBSSA-N 449.676 6.114 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 70454733 HUNLTIZKNQDZEI-CJTXLZCASA-N 426.729 8.025 30 1 IKEF Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(Oc2ccc3oc4ccccc4c3c2)n1 72180579 VKWBTWAIMFIWHL-UHFFFAOYSA-N 429.520 6.386 30 1 IKEF C[C@H](NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F 169311930 DUXMKWWZEUJFIF-APPDUMDISA-N 434.355 5.452 30 1 IKEF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587034487 NKIULWILCGLNJF-OAHLLOKOSA-N 442.466 5.939 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587728760 BHEBJMCDPHYVPW-UPCLLVRISA-N 435.340 5.594 30 1 IKEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(COc2ccc(C#N)cc2)c1 587870447 JGVIMGCQOFOQLT-UHFFFAOYSA-N 441.462 5.227 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(C(=O)c2ccccc2)c1 587875560 XPAVFNWDQPAUKF-UHFFFAOYSA-N 436.338 5.129 30 1 IKEF CN(Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)c1ccccc1 587882377 WRDIJQVRIREBMH-UHFFFAOYSA-N 437.370 5.340 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)c(Br)c1C 587900804 VVOSNFZIMLVQGD-UHFFFAOYSA-N 428.551 5.890 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2ccc(C#N)cc2[nH]1 587962387 XEAMPMRXZPOFLA-RCHUDCCISA-N 427.636 8.289 30 1 IKEF COc1cc([C@@H](CC=C(C)C)SC(=O)CC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857750297 OLLWWNQWCHKHCV-AXDDSHJMSA-N 446.569 5.334 30 1 IKEF N#Cc1cc(F)cc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)[C@@H](CC(=O)O)CCC3 1857757446 BYTFRALFAWUJMB-CQSZACIVSA-N 430.401 5.614 30 1 IKEF Cc1ccc(/C=C2/SC(=Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)NC2=O)cc1 1857768330 CCUCKDOWJMAZQH-GIJQJNRQSA-N 436.606 5.206 30 1 IKEF COc1cc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)cc(OC)c1 1857769477 KBVXLWMXAMEIJF-VAWYXSNFSA-N 425.484 5.392 30 1 IKEF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356391701 ZVWYBBDTSJOAHD-DSAQBGDVSA-N 426.597 5.101 30 1 IKEF CC1(C)CCC2=C(C1)C1=C[C@H](O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)[C@]1(C)CC2=O 2356467207 HJUJEWRJLMDXJR-BSNYGFOOSA-N 440.668 5.993 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C 2356511569 DESNVFJPSFPUNJ-PCQYJHOKSA-N 428.701 7.204 30 1 IKEF C[C@@H]1C(=O)O[C@@]2(C[C@H]1C)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356528196 URIXTJQXJUSJRY-DXIGPIPMSA-N 438.608 5.471 30 1 IKEF C=C1CC[C@@]2(C)[C@H](C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H]2O)[C@@H]1C 2356544897 HUTYZQWCTWWXND-IOMIUQLHSA-N 440.712 6.916 30 1 IKEF C=C(CC[C@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356587511 OAICOSKBQLOMBW-XSLRWKDXSA-N 430.673 5.496 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C(=CC(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@@]21C 2356766419 GEHBFLFKYFSTFJ-FUEHEVLYSA-N 442.640 6.238 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=C(NCCc2ccccc2)C1=O 2356802700 SOYXGXBOGZLDLL-PTZCGBPFSA-N 431.620 5.970 30 1 IKEF CC(C)c1ccccc1SC1=C(O)O[C@@](CCCC(N)=O)(c2ccccc2)CC1=O 5963434 AMZQDBGCBMILLG-XMMPIXPASA-N 425.550 5.170 30 1 IKEF COc1ccc(CCN(C)CC#CCC2(c3ccccc3)SCCCS2)cc1OC 13821799 NAECOQJDHYMNSZ-UHFFFAOYSA-N 441.662 5.295 30 1 IKEF COc1ccc([C@@H](O)c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1 13859746 GHMJUMBRYNWIBZ-GDLZYMKVSA-N 430.507 6.235 30 1 IKEF CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O 40414078 UFNSPVPZCKZBHN-IBVKSMDESA-N 430.585 5.509 30 1 IKEF biogenic N#C[C@H](c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O)c1csc2ccccc12 73294866 XPJHKJKHSQWTLQ-FQEVSTJZSA-N 441.943 5.968 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(C)cc2)c1 103172598 JRVBAYZVGAQRQW-VIMOPFCOSA-N 442.511 5.630 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118937286 BDHQMRXFDYJGII-WWVLQLOCSA-N 440.756 8.415 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCCOCC(=O)COc1ccc(C)cc1 169322306 JAOKIIAUCIMOHB-UHFFFAOYSA-N 432.689 8.221 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC 169622612 OXHQGGNIKKQETD-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2ccccn12)c1ccc(Cl)cc1 299832202 SRXNESKXEYGAHG-OUKQBFOZSA-N 437.724 6.313 30 1 IKEF CCCCCCCCCCCCCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992493 XDWRQCVHDGPCSU-UHFFFAOYSA-N 443.631 8.395 30 1 IKEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C(F)(F)F)o1 587716920 FCENPMCOIGTOPC-HUTHGQBESA-N 431.227 5.200 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1Cl 587878372 ZWPMBXZEECZDRM-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892515 JWLFVPJONISDEJ-UHFFFAOYSA-N 432.294 5.445 30 1 IKEF Fc1ccc(OC(F)(F)F)cc1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962952217 GWNVIXJEKXRDIK-SFHVURJKSA-N 449.366 5.484 30 1 IKEF C[C@@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963112364 SGSNJAMHDDNXAR-SHQCIBLASA-N 425.507 5.234 30 1 IKEF CCCCCCC[C@@]1(c2ncco2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178381 JRAIVYODTYKKIP-FXAWDEMLSA-N 444.881 5.550 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(OCc2ccccc2)ccn1 963195487 OUMYGRNQFFJRBE-FQLXRVMXSA-N 431.539 5.873 30 1 IKEF CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1O 2356368214 MQPMNFVAMNKAHK-KDYSTLNUSA-N 444.612 5.899 30 1 IKEF CC(C)=CC[C@H]1O[C@@]1(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356431094 CHAPWHFNDJQLBZ-JRMSDDHXSA-N 440.712 7.754 30 1 IKEF C=C(C(C)C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356536395 UQINXWBPUJZPIF-ZJFMJCNBSA-N 442.772 8.661 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356797400 NWPANKGROIHCSZ-BCOWMOHRSA-N 444.700 5.887 30 1 IKEF CCCCCCCCC=CC1=C(C)N2CCC[C@@H]2C(C=CCCCCCCCC)=C1C 2356826719 HJOUZUROZSHUCO-SSEXGKCCSA-N 425.745 9.669 30 1 IKEF CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2cccnc2)cc1-3 28966810 RPDFOBKKYFTDNW-YRNVUSSQSA-N 435.527 5.918 30 1 IKEF C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C 62178929 DJRBZWVBECJRTM-DCJUPOQYSA-N 446.587 5.894 30 1 IKEF C[C@@H](c1ccc2oc3ccccc3c2c1)n1c[n+](CC(=O)c2ccc(O)cc2)c2ccccc21 96915726 BSYMWVHLFWZVJW-IBGZPJMESA-O 447.514 6.026 30 1 IKEF N#Cc1c(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)oc(-c2ccccc2)c1-c1ccccc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c1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587195164 CCNQILSIOMDHDT-UHFFFAOYSA-N 430.430 5.800 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587561662 UOVTZFCKSFNDCI-UHFFFAOYSA-N 449.639 7.737 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc(C(F)(F)F)cc2)N1 587710816 FJCJYHWXUIKHSV-RHXQLXPWSA-N 430.239 5.165 30 1 IKEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1Br 587876721 KKWPVISFKFAHSP-UHFFFAOYSA-N 439.180 5.392 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])ccc(Br)c1OC(F)F 587915412 QIISCLFZMOGYAF-UHFFFAOYSA-N 432.604 5.021 30 1 IKEF CSc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2c1 587965711 VNSMLWBHKPIEQM-RIVHDMPDSA-N 438.681 7.221 30 1 IKEF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(N=C(N)c2ccncc2)o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n1cc(C#N)c2ccc(Nc3ncc(-c4cccc(NC(=O)c5ccccc5)c4)o3)cc21 3595511 HMPJIULJJHPWDR-UHFFFAOYSA-N 433.471 5.701 30 1 IKEF C=C1CCCC(C)(C)[C@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O 14825117 ROCKAKPPZWGROR-KRWDZBQOSA-N 436.504 5.510 30 1 IKEF biogenic,in-vitro C=CCNC(=O)c1cccc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c1 40863156 VDHAJHVQMXGSNP-UHFFFAOYSA-N 449.894 5.010 30 1 IKEF Cc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[n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c1cccc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c12 586971596 ZRTFLLICRNDEQZ-UHFFFAOYSA-N 445.591 6.702 30 1 IKEF CCCCCCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817989 FVWGNFBLDLUNPN-WZONZLPQSA-N 426.458 7.865 30 1 IKEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(F)cc(C(F)(F)F)cc1Cl 587867754 DNFBUYJVTKJEGY-UHFFFAOYSA-N 439.718 5.773 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1ccc(Cl)cc1 587879069 HYFXVAWWAZATJJ-UHFFFAOYSA-N 428.746 6.024 30 1 IKEF CCCCCCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897914 ZQKLBWPTFALKNR-UHFFFAOYSA-N 436.448 6.668 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(C(=O)O)cc2OC)s1 587920595 IKXWQOGGDSWZJN-UHFFFAOYSA-N 428.893 5.096 30 1 IKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)NC2(CC2)Cc2ccc(Br)cc21 961323412 MNFOFIZGHLWCHG-XMMPIXPASA-N 429.361 5.930 30 1 IKEF COc1cccc([C@]2(CCCCCCC#N)NCCc3cc4cccc(OC)c4nc32)c1 963060694 WBMDTHXETOELGV-MHZLTWQESA-N 429.564 5.505 30 1 IKEF Cc1cc(Br)cc(C)c1Oc1cnc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 1857646220 QCBSXIVWWBGSHY-UHFFFAOYSA-N 439.269 5.777 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@@](C)(O)[C@H](C)CO 2356380462 HOAHUGFGTSIPSG-JPBIULQYSA-N 428.657 5.728 30 1 IKEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1C=C1[C@@H](O)NC(=C)[C@@H]1O 2356438077 RECGGGXCRDNAOP-XTEPFMGCSA-N 446.635 5.829 30 1 IKEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(=O)C=C(C)C 2356684830 WOYMJHZBAHCGIL-CIJJYEBVSA-N 446.628 5.366 30 1 IKEF C=C(O)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356740375 DBCBKOCKXNAJLA-SUBJOLPASA-N 428.701 7.520 30 1 IKEF OC1=C(Cl)C(=Nc2cccc3ccccc23)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 2356856623 SCAITEBTMNOYCT-UHFFFAOYSA-N 443.544 8.053 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2ccc(Cl)cc2)c2cncn2C)ccc1C#N 28350253 PQXNLUZAJJXKFM-AREMUKBSSA-N 427.935 6.227 30 1 IKEF CCCCCCCCCCCCCC(=O)N[C@H](c1cccc2ccccc12)P(=O)(O)O 71332377 LFNQUIQNRKQHRN-VWLOTQADSA-N 447.556 6.833 30 1 IKEF C[C@@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC(C)(C)C1 72183746 NQDCYMSGJVCFLB-DGCLKSJQSA-N 425.426 5.371 30 1 IKEF Cc1cc(Oc2nc(C)ccc2/C(=N/O)NCc2c(F)cccc2F)cc(C(C)C)c1 72186366 STSRCBVJZMAXDG-UHFFFAOYSA-N 425.479 5.818 30 1 IKEF CCCCCCCCCCCC(=O)c1ncc(CCCCCSCCCN(C)C)o1 73222241 FFLJSEKUEUOODF-UHFFFAOYSA-N 438.722 7.176 30 1 IKEF C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H](C(C)C)[C@@H]2[C@H]1[C@H]1CCCC1(C)C 84604944 TUBFXKZFEGFKBF-KBJYSKHKSA-N 440.668 6.915 30 1 IKEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC4CCCC4)[C@@H]3C3CCCCC3)cc2)no1 96176789 UFPYRFUOUWIHTM-QHCPKHFHSA-N 449.551 5.302 30 1 IKEF CCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 101548020 VOYFIXGQWBFAOU-QRRGNZNSSA-N 442.796 9.443 30 1 IKEF COC(=O)/C(=C\CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CCC=C(C)C 136025905 XYXUNDXHISWCCO-PDDWOKAOSA-N 438.608 6.700 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CON=C2CCCCC2)[C@@]13C(=O)O 195381433 LPFKXVDHQZIGLS-QPSUUWQASA-N 427.585 5.248 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257456754 JPHQHMIHQIQPHJ-ORCYTPCVSA-N 428.745 8.271 30 1 IKEF endogenous,in-man C[C@H](CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(=O)O 261498231 SATGKQGFUDXGAX-FPOIHZDZSA-N 430.629 5.632 30 1 IKEF endogenous,in-man N#C[C@H](c1cccc(C(F)(F)F)c1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546342 JHSAJZDATHQAEY-ZWDAVXSWSA-N 425.362 5.049 30 1 IKEF N#Cc1ccc(-c2sccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587612081 ISVHLQSRTGVUSQ-ZJSXRUAMSA-N 425.465 5.695 30 1 IKEF CCC[C@H]1CC[C@H](c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883480 MHVXVDDWKKIFPR-XUTJKUGGSA-N 442.430 6.778 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccc(Cl)cc2)cc1 1857558939 IDPWWWMKYDNJLE-UHFFFAOYSA-N 440.975 5.545 30 1 IKEF C=C1C[C@H](O)[C@@H]2[C@](C)(COC(=O)c3ccccc3)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356656388 UDXAPICIKCTWEV-KVWSKFGISA-N 440.580 5.404 30 1 IKEF C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1CCCC1(C)C 2356670577 TUBFXKZFEGFKBF-BAFMDNNTSA-N 440.668 6.915 30 1 IKEF OCc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)o1 34799987 KOKYNLBDBNLOPA-UHFFFAOYSA-N 449.869 5.077 30 1 IKEF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937172 XWLHFTUCQDCSTJ-HMBFRORQSA-N 444.700 6.175 30 1 IKEF endogenous,in-man C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 119225161 HUNLTIZKNQDZEI-OMRXXSTDSA-N 426.729 8.025 30 1 IKEF in-man C=C(C)[C@@](C)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153272677 QHAKJSRVIRENQP-KBJDYDSGSA-N 440.756 8.581 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24O3 194901549 WFEVLBCTRWFQCC-FPOKWHORSA-N 448.688 7.535 30 1 IKEF CCCCCCCCCCCCCCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587489147 MWAKVUOOZKYISS-DEOSSOPVSA-N 444.700 8.940 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC(C)C 587593994 JUNZZLGUGSJLGS-YIXXDRMTSA-N 446.499 5.619 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587718086 HRHIKYSSMMFUIT-BBATYDOGSA-N 443.238 5.178 30 1 IKEF C=CCOc1ccc2ccccc2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587802229 QEOWLHIHRRPJGU-FATZIPQQSA-N 426.329 5.930 30 1 IKEF CCCCC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878855 WXZJIFJJTDGQRX-UHFFFAOYSA-N 436.766 5.730 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ccc(F)cc2)c1 587895296 FDTZRHOVHZGRTD-UHFFFAOYSA-N 428.290 5.635 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C=O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356302714 RFKHEEQSEZBUAP-BBMBNKGFSA-N 426.685 6.980 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1CC=C2[C@]1(C)CC[C@@]13O[C@]21CC[C@H]1C[C@@H](OC)CC[C@@]13C)C(C)C 2356307348 SOVQXRNEJXGDAE-IDIQCLECSA-N 442.728 7.954 30 1 IKEF C[C@]1(C=O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(O)[C@@H]5CC[C@]43C)[C@@H]2C1 2356387412 SNSBSDCLSSZWOF-MXOPQYMYSA-N 442.684 6.073 30 1 IKEF CCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CCCC)O1 2356392042 MXMZCWUTKKOBCT-PRAQEBQASA-N 444.549 7.086 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 13548721 HCUKNXBLSIDEJS-RUCUJZTOSA-N 438.740 8.623 30 1 IKEF biogenic Cc1ccccc1N/C(=N\C#N)N1CCN(Cc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 40394860 UOCNLBMTDJNNOQ-VWLOTQADSA-N 443.982 5.457 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O 64504035 BFWBTIXVUPMKPV-UHFFFAOYSA-N 448.688 8.686 30 1 IKEF biogenic CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccn2)cc1 95577525 ARACGEWDWSGCLO-HSZRJFAPSA-N 430.548 5.306 30 1 IKEF C=C(COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)OC 103206231 QRJMZEAYPSJNGL-UHFFFAOYSA-N 449.208 5.691 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC 136857474 PDOXLYSOIKAFIT-HKBQPEDESA-N 436.853 12.195 30 1 IKEF CCCCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370030 OBTKWYMDDLEBMJ-PKLQZBHDSA-N 430.629 5.898 30 1 IKEF Fc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2cc1Br 587094506 AGZITPXFDUQWTH-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF C[C@H](C#N)c1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570599 OLEBLJCCIIUANR-WBZRNCBQSA-N 447.490 5.925 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C#N)c2ccc(Br)cc2)N1 587677629 IJZDJRMDWIGIMK-LOTHZSBOSA-N 438.138 5.233 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587736001 XUEYSKTVTUOEST-RWRRRRBTSA-N 443.360 5.734 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587744047 YRAAWASFHGAOMN-WHEQGISXSA-N 441.300 5.255 30 1 IKEF O=C1C=C[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2c(OCc3ccccc3)cccc21 963112417 PMRNDAWTSXYJSQ-RUZDIDTESA-N 436.338 5.714 30 1 IKEF CCCCCCCCn1cc(CN2CCC[C@]3(CC2)OCCS3)c2ccc(OC)cc21 1857633442 IAVPBKAWKWNSQH-SANMLTNESA-N 444.685 6.456 30 1 IKEF CCCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3)[nH]c(=N)n2)nc2ccccc21 1857771246 ONDXLSJBMHRTRT-UHFFFAOYSA-N 433.987 6.587 30 1 IKEF CC[C@H](C)C[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C2=CC[C@@H](O)CC2)cn(O)c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c1c(O)cc(O)c2c1O[C@H]1C[C@H]2c2ccc(O)cc2O1 2356552150 FYPQOVQIHSBFCU-JTSKRJEESA-N 426.509 5.760 30 1 IKEF C=CC[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O 3932355 GSFDFZOSYZNZOA-ROMNCUSUSA-N 428.745 8.271 30 1 IKEF C/C(=N\O[C@H](Cc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 13557784 PFBGWKUBQYNPSM-DYIFSOBNSA-N 440.499 5.575 30 1 IKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 14709653 PJAPZIZSFGWFOQ-KQGALUHUSA-N 446.675 8.083 30 1 IKEF endogenous,in-man COc1c(C)cc(/C(=C/CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC 28711715 HIKJWXOTYYTOFH-CGOBSMCZSA-N 433.533 5.134 30 1 IKEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CCCCC3)cc2Cl)s1 28821912 AGCXZCRKZJDUMK-HNNXBMFYSA-N 432.973 5.424 30 1 IKEF CCCCCC/C=C/CC(=O)N[C@@H](CCC(=O)O)CSc1ccc2ccccc2c1 34804763 PLKZQOUEMBHADV-DORXLWPQSA-N 427.610 6.198 30 1 IKEF COc1cccc(/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)c1 34858497 FPUOAWILNNXNQZ-RPWUZVMVSA-N 425.488 5.375 30 1 IKEF COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1 36379247 SWERHAOHGWQAID-XCZPVHLTSA-N 449.462 5.095 30 1 IKEF CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 43569712 KNBOUTIQZFCLKR-LADGPHEKSA-N 433.662 5.386 30 1 IKEF CC(C)CCN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C 71342017 OOVCOCVHJDFVTM-IDNYDCHQSA-N 431.576 5.997 30 1 IKEF CCCCCCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCCCCCC)c1 95601091 VOXCRFITOACYIO-UHFFFAOYSA-N 433.681 8.700 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937098 ICFXJOAKQGDRCT-IXJYLMMESA-N 428.701 7.204 30 1 IKEF endogenous,in-man C#CCOc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 169345103 BJGSHYUDCVPCPA-UHFFFAOYSA-N 434.488 5.092 30 1 IKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1cccc2ccccc12)CC1=CC(=O)CC[C@@]13C 211277691 DHWYIQYRECRFKF-NJNQSYOYSA-N 444.640 7.011 30 1 IKEF C=CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587545897 PYSOVXCRQSNMTI-OFNKIYASSA-N 438.863 5.322 30 1 IKEF Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637566 KMZGRGQVQSPNDQ-UHFFFAOYSA-N 443.212 5.735 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1Oc1ccncc1 587893825 FZLZKIHFWIPODZ-UHFFFAOYSA-N 429.278 5.030 30 1 IKEF CC(C)(C)OC(=O)Nc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897817 WQCSAZGBZNRKKB-UHFFFAOYSA-N 439.364 5.112 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)c1cc(Br)ccc1-2 587909170 RLRBNDDAYDUWFV-UHFFFAOYSA-N 437.764 6.817 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C(F)(F)F)c1 587917090 AMQAXYKKDIUAFH-UHFFFAOYSA-N 436.598 5.372 30 1 IKEF Cc1csc(N/N=C(/C=C/c2ccc(OC(F)(F)F)cc2)c2nc3ccccc3[nH]2)n1 1857620877 XIRZMLWYUJTCFR-ZSDARKPGSA-N 443.454 5.756 30 1 IKEF CCCCCCC=CCCC[C@H](CNC)[C@@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 2356296935 OOROVXULOZWVFP-PFBJBMPXSA-N 444.704 6.208 30 1 IKEF C=C(C)C(=C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356485596 MKWMTIOECBKZQA-FLINSYERSA-N 438.740 8.335 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@H]1O[C@]1(C)CCC=C(C)CCC=C(C)C 2356521243 OZBVWSJPTAXJQA-LOYHVIPDSA-N 426.729 9.816 30 1 IKEF O=C1C=C(C=Cc2ccc(O)cc2)C[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)C1 2356690058 KNBZCYSSOZHKRK-DQEYMECFSA-N 444.483 5.085 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)CN=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@H]1CC3)C(C)C 2356691731 VLXOECKRUJFBHO-VNOUDIRFSA-N 427.673 6.104 30 1 IKEF COc1ccc2c(c1)C1=NC(=O)N(N=C[C@@H]3CC=C(CCC=C(C)C)C[C@H]3C)C(=O)C1=N2 2356810144 AWVCFFWCLYVXSF-AEFFLSMTSA-N 432.524 5.237 30 1 IKEF CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1cccc(Cl)c1 95601634 RAWOIXRMCKNFOI-LJQANCHMSA-N 449.801 5.397 30 3 IKEF CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C)[C@H]1[C@H]2C 38254119 MWLZYTHDYNEXEN-CXHJXZPGSA-N 437.668 5.942 30 1 IKEF O=C1/C(=C/c2ccc(C(F)(F)F)cc2F)CC/C1=C\c1ccc(C(F)(F)F)cc1F 66263434 DLYZZZXVUADUHY-FNCQTZNRSA-N 432.310 6.832 30 1 IKEF CCCCCCCCCCCCNC(=N)c1ccc(N2CCN(c3ccccc3)CC2)cc1 73199851 YSINKSNMUXJIGP-UHFFFAOYSA-N 448.699 6.849 30 1 IKEF CCCCCCCCCC(=O)O[C@@H]1c2cc(C)cc(O)c2C(=O)c2c(O)cc(OC)cc21 85964608 VTSRYCSVWOJWGM-AREMUKBSSA-N 440.536 5.733 30 1 IKEF biogenic,in-vitro C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1Cc1c(C)ccc2c1C(=O)C(O)=C(C)C2=O 95486366 UTTDRYQLKRWJQS-IHKGIWLBSA-N 436.548 5.612 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099122 ALCGZWFHWQHWRL-UHFFFAOYSA-N 441.659 8.998 30 1 IKEF N#Cc1ccc([C@]2(c3cccc(F)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587567404 ACALQFDSJQESON-RPLLCQBOSA-N 437.426 5.308 30 1 IKEF CCCCCCCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587592544 AFIOHFNPZLQQTF-LBNVMWSVSA-N 446.543 6.618 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(Cl)cc(Cl)c2)N1 587702232 OQOIPTLKOXRASH-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2ccc(C#N)cc2)N1 587730320 FGTSCIHGUXFSJJ-LFVRLGFBSA-N 439.303 5.425 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(-c3cccc(C#N)c3)cc2)N1 587733115 NQYNFUOMUOTZPS-IZHWHUGBSA-N 435.340 5.925 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C(=O)O)c2ccccc2)c(Cl)c1 587902548 YLDDBUMXAAYMLP-QFIPXVFZSA-N 427.283 5.607 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(F)c(C)c2[nH]1 587958847 IPWXFSYKSAKWMA-ZHACJKMWSA-N 442.707 9.761 30 1 IKEF C=CCOc1c(Br)cc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)cc1OC 963091763 ACXSLYJGUOQKKM-IERDGZPVSA-N 432.333 5.272 30 1 IKEF Fc1ccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1F 1857551428 LXRNMUXZZZUZFM-IBGZPJMESA-N 425.788 5.492 30 1 IKEF C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(-c3ccccc3)n2)cc1 1857607689 CXBDZLKTYZAQNF-UHFFFAOYSA-N 446.506 5.510 30 1 IKEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC(C)=CC(=O)OC)[C@@H]2CC[C@@H]3O[C@@]3(C)[C@]21C 2356434351 OMCOVOZHCFGTNU-JZWMQBBNSA-N 432.601 5.384 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC(=O)[C@@]34C)[C@H]12 2356507138 XEMZJOMDKONECD-VYWWPMQGSA-N 438.696 7.412 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606260 IWGLWDOIIDBGDK-RRBMRGKSSA-N 440.712 6.773 30 1 IKEF CCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@@H](O)C(C)=C[C@H](C)CC 2356723534 MFSKGDFHTCLHJG-JCPYMSSDSA-N 448.688 5.788 30 1 IKEF C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1 8691908 ARMXJNDGDDUXOV-UHFFFAOYSA-N 434.974 5.885 30 3 IKEF Cc1ccc(C/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)o1 4793281 GAJBBRDHZHUVRC-DNQXCXABSA-N 427.504 5.147 30 1 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@@H](OC(=O)/C=C(/C)CC)[C@H]12 13337009 JIHQHYGTRUPAHN-WQJFVBOISA-N 442.596 5.516 30 1 IKEF in-man O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N\OC(c3ccccc3)c3ccccc3)[C@H]2C1 26170149 LYEHCNJYZOFHGX-MTTDCOSXSA-N 433.548 5.367 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2ccc(C(C)(C)C)cc2)c2cncn2C)ccc1C#N 28339408 WHFYZZVSYIZSOE-GDLZYMKVSA-N 449.598 6.871 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O 40847430 MBUIFNPNESWHQQ-IVYZCUSOSA-N 430.673 5.952 30 1 IKEF COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C 40865226 NQBNSJKYKJECKP-SFHVURJKSA-N 442.607 6.027 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2nnn[nH]2)cc1 43443181 XIMWVUNGLCJNRT-UHFFFAOYSA-N 441.664 6.991 30 1 IKEF CCCCCCCC/C=C\CCCCCCC[C@H](O)c1c(OC)cc(OC)cc1OC 44118042 GBNRJRBTGCAMGN-UMHMGIAYSA-N 434.661 7.783 30 1 IKEF Cc1ccc(CNC(=O)c2ccc(CNc3nc(-c4cccc(C#N)c4)cs3)cc2)cc1 82195765 OEPMIUZFCVBABN-UHFFFAOYSA-N 438.556 5.532 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118938974 DJHPSHMRJKORNN-CBGUGPCRSA-N 426.557 5.733 30 1 IKEF CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl 169337887 FSWWIYLSZKEFRU-UHFFFAOYSA-N 429.540 9.051 30 1 IKEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587114223 XOVACYCBLWQTGS-KRWDZBQOSA-N 433.327 5.139 30 1 IKEF N#Cc1ccc([C@@]2(c3cccc(CN4CCC4)c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963092912 BAZGTSRFACSLDL-LMSSTIIKSA-N 437.562 5.215 30 1 IKEF C[C@]1(c2cc(Br)ccc2O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191608 HDBZDCVTGSLWEU-ISKFKSNPSA-N 433.349 5.541 30 1 IKEF N#CCc1ccc(Nc2ncnc3ccc(-c4ccc(-c5ccccc5)cc4F)cc23)cc1 1772598431 ZRKGPHPGTUSYSU-UHFFFAOYSA-N 430.486 6.913 30 1 IKEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccccc4)nc3[C@H](C)[C@H]2[C@H]1O 2356311341 HJOOKSMYAJJCEO-OLABLPMZSA-N 438.637 5.144 30 1 IKEF C=C1C[C@H](O)[C@@H]2O[C@@H]2[C@H]2CC(=C)[C@@H](CC[C@H](CC=CC)OC(=O)[C@@H](C)C[C@@H](C)C=C1C)O2 2356639529 UMSOYUIMKVNAOD-CYGWCRJUSA-N 444.612 5.055 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5C[C@H](O)[C@@]43C)[C@H]12 2356688869 PJBFZQDIPOPUJJ-ZBDXWPJMSA-N 442.728 6.996 30 1 IKEF C/C(O)=N\c1ccc(NC(=O)[C@]2(C)Cc3c(-c4cccc(/N=C(\C)O)c4)ccnc3O2)cc1 61897815 FEEILZGSABLBSG-VWLOTQADSA-N 444.491 5.297 30 3 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@@H](OC(=O)/C=C(/C)CC)[C@H]12 13337006 JIHQHYGTRUPAHN-SJQMXKCXSA-N 442.596 5.516 30 1 IKEF in-man 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CCC[C@]1(Cc2cccc3ccccc23)CC(=O)C(Sc2cc(C)ccc2C)=C(O)O1 28466870 ZFRCOJYVABAXIU-MHZLTWQESA-N 432.585 7.047 30 1 IKEF N#Cc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1 28819274 IMBHIUBZBSVFLA-UHFFFAOYSA-N 431.438 6.208 30 1 IKEF COc1cc([C@H](CC=C(C)C)SC(=O)CC=C(C)C)c(OC)c2c1C(=O)C=CC2=O 40404245 IXCUBFUGLUJQQB-FQEVSTJZSA-N 428.550 5.653 30 1 IKEF Clc1ccc2c(c1)N(CC#CN1CCN(c3ccccc3)CC1)c1ccccc1S2 40892863 KVOVZMSDLSTVGF-UHFFFAOYSA-N 431.992 5.726 30 1 IKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCCO)cc1 43411667 ISNMGCPNYZKHRK-ZBJSNUHESA-N 446.672 7.486 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](O)[C@H]1OC(=O)C(O)=C1OC 43888406 SQAGUYSHGBEJOS-TZIWHRDSSA-N 430.651 5.903 30 1 IKEF CCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C 44417120 FBTRITBHNNPZMF-NJZPMAKVSA-N 425.698 6.010 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(O[S@](=O)c3ccsc3)c2c1 73157026 RBGPOBCJAIPNQW-WJOKGBTCSA-N 440.549 6.308 30 1 IKEF C=C1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C#N)c2ccc(Br)cc2)N1 587685815 ZAIDQOPSQRVOBQ-RUHJCQMXSA-N 438.138 5.233 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765993 LSVQUTCCACLORT-JLCFBVMHSA-N 428.349 5.074 30 1 IKEF CCCCCCCc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587814350 HFQLAHOUOXMRQM-MZNJEOGPSA-N 432.421 6.899 30 1 IKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CCCC#N)c1cccc(F)c1 961772194 BFAAMTVNTKZMDL-HHHXNRCGSA-N 449.570 5.914 30 1 IKEF COc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)nc3cc(-c4ccccc4)nn23)cc1 1857774206 OZPBKANWPTVYED-SAPNQHFASA-N 431.495 5.968 30 1 IKEF C=C(C=C(C)C(C)(C)CO)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@@]35CC[C@]21C 2356615218 ZWDZALXOHOMIAI-XFMXPLRXSA-N 438.696 6.837 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C[C@H]5CC[C@@]43C)[C@H]12 2356640123 PNVRAGGSHZKZJJ-IRVCMVAESA-N 428.657 6.453 30 1 IKEF 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MOOPBYUCHZCDPA-BUHFOSPRSA-N 433.554 5.851 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(C)(C)CO)cc1 43705973 NTFYODGHXOPTDH-UHFFFAOYSA-N 447.704 7.755 30 1 IKEF O=C1/C(=C/c2c(F)cccc2C(F)(F)F)CC/C1=C\c1c(F)cccc1C(F)(F)F 66258643 WOCGWUAYELXILT-WGDLNXRISA-N 432.310 6.832 30 1 IKEF CCCCCCCCCCCCCCCCCCCCc1ccc(S(N)(=O)=O)cc1 71281001 CVBXIIRINFAVTC-UHFFFAOYSA-N 437.734 7.918 30 1 IKEF N#C[C@H](c1ccc(F)cc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73417828 RAOAEGNWAOHESF-LJQANCHMSA-N 438.289 5.546 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c(C)[nH]c5c(C)cc(C)cc45)[C@H]3C[C@@H]12 82052992 LJILJHSYPXIFFK-UHPMKFJGSA-N 434.624 5.539 30 1 IKEF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82158928 JQVRSUSDTJNNHM-UHFFFAOYSA-N 441.579 5.382 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@](C)(c1c(O)cccc1O)O2 85645070 FBSSCLRLTPPNMH-DXPJPUQTSA-N 438.520 5.481 30 1 IKEF biogenic,in-vitro CCCCCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95563466 OOCIFHOLSPZLJQ-NRFANRHFSA-N 426.601 7.097 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(c2cc(-c4ccccc4)on2)[C@]13C(=O)O 102228371 BNXGXIUQUPEBMW-MUICTOTDSA-N 445.559 5.518 30 1 IKEF CN1[C@H](c2ccc(Cl)cc2)CC(=NOCc2ccccc2)C[C@@H]1c1ccc(Cl)cc1 103285012 XRYQJPXCHKBFLG-PLQXJYEYSA-N 439.386 7.074 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255209412 FLFAKBJFVNSCHC-MVJJFFPCSA-N 428.701 6.750 30 1 IKEF C=C(CC[C@@H](C)C(=C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255261528 QSMZBXCFPISKND-UQGNEFAWSA-N 440.756 8.581 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2c(F)cccc2Cl)N1 587716042 DDIQDNRTXLTBGV-NMLGDKRHSA-N 425.704 5.437 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2ncn(Cc3ccccc3Cl)c(=O)c2c1 587908570 BNHQZSOVUOCNCQ-UHFFFAOYSA-N 435.310 5.160 30 1 IKEF CCCCCCC[C@@]1(c2ccnc(Cl)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962629618 HZSBNQWYWHZNDU-AVRWGWEMSA-N 431.020 6.233 30 1 IKEF C=CC(C)(C)c1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(OC)cc1O 1772655301 SBFCFKRTGBYGAE-JOCHJYFZSA-N 438.520 5.491 30 1 IKEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2cncs2)C2=C(CCCC2=O)N1 1857569145 CMKNLJRLJHDGQO-IBGZPJMESA-N 434.348 5.057 30 1 IKEF C[C@@H]1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3F)c2)=C(O)C1 1857591149 SMFUYNAVHXQTTP-LBPRGKRZSA-N 433.273 5.161 30 1 IKEF C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1 13634530 DZGFGFPYPBPWGW-DVECYGJZSA-N 436.529 5.054 30 3 IKEF COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1 28385937 NUJXPVZUWBELDZ-UHFFFAOYSA-N 434.499 5.067 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OCC)C[C@@H]1O 29546648 TXRKNFMSXQUPEG-JSGLYZFWSA-N 444.700 6.749 30 1 IKEF CCCCCCCCCCCCCCC[C@](O)(CC(=O)O)CC(=O)OCCN(C)C 43422640 NWVMBFKKUFXQTB-DEOSSOPVSA-N 429.642 5.168 30 1 IKEF Cc1ccc(OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1C 68573687 LFNLRSKYBPWXAG-JTQLQIEISA-N 434.201 5.244 30 1 IKEF biogenic CCCCCC/C=C\CCC[C@@H]1C=C[C@@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)C1 85505951 LIXRZMGSQIXCSD-KHAPNDGLSA-N 436.680 8.479 30 1 IKEF biogenic,in-vitro C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=S)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299839188 QRSATTYFJGGBDE-BHMAJAPKSA-N 440.781 9.034 30 1 IKEF C=CCc1c(/C=C/[C@H]2C(C)=CCCC2(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992790 ZPKRNUAIGOYZDS-TWLJRWAQSA-N 435.567 7.276 30 1 IKEF CC(C)n1c(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc(Br)c1Br 587004917 DBDPEBYSUPFOJJ-UHFFFAOYSA-N 443.530 5.057 30 1 IKEF Cc1nc(COc2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2)cs1 587020488 TZEZSLSMBGZSLO-UHFFFAOYSA-N 425.311 5.208 30 1 IKEF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587191628 NWDGMLHVSCMALX-GOSISDBHSA-N 441.329 5.153 30 1 IKEF N#Cc1ccc2c(C(=O)CCSc3nc(-c4ccco4)cc(C(F)(F)F)n3)coc2c1 587278652 UVRBUQILNHSGKW-UHFFFAOYSA-N 443.406 5.738 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587825828 FPSYOTDJYOPBTR-AMXDTQDGSA-N 442.328 5.195 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(OC)cc2[nH]1 587960173 OLPVRAWSZTYJRW-ZHACJKMWSA-N 440.716 9.322 30 1 IKEF COc1ccc2c(c1OC)[C@@](CCc1cccc(F)c1)(c1cccc(C#N)c1)N(C)[C@H](C)C2 962641022 XSRSRDNIZMYWBI-WHLCRQNOSA-N 444.550 5.467 30 1 IKEF Cc1ccc([C@]2(CC(C)(C)C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963183803 BPJZMUCHUOWFFA-GGXMVOPNSA-N 438.571 5.863 30 1 IKEF C[C@]1(c2cc(F)ccc2Br)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963187213 IBTRCIWDKFLHRA-BJKOFHAPSA-N 435.340 5.975 30 1 IKEF CC1(C)C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(C#N)cc1C(F)(F)F 1857601310 YXLWJWNLWPPMCE-UHFFFAOYSA-N 441.331 5.348 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356450982 QFHBNLYVVLCBHK-YVZYTXKWSA-N 426.685 7.412 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356453458 ZBNPKSZFWFSSQK-AJOBOKQQSA-N 430.717 7.236 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2O[C@]2(C)[C@]1(C)CC[C@H](C)[C@H]1C[C@@H](c2ccoc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c1csc(-c2ccccc2)n1 263591909 DIDVQQHUMYJCEX-SERITJGXSA-N 447.644 6.396 30 3 IKEF C=C1CC[C@@](C)(c2cc3cc(OC)c(OC)cc3o2)c2c1oc1cc(OC)c(OC)cc21 38210368 UYFWZQOVYGPJFE-SANMLTNESA-N 434.488 6.326 30 1 IKEF biogenic,in-vitro C/C(=C\CC/C=C(\C)CCC[C@H](C)CC[C@H]1O[C@H]1C)CC/C=C(\C)C(=O)CCC(C)C 40441916 YFCULAISKYBFQP-UCOUSMARSA-N 430.717 8.765 30 1 IKEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCN=[N+]=[N-] 49109671 NZPLDQDYXZYGHN-UHFFFAOYSA-N 438.479 5.160 30 1 IKEF CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 49775538 TZCPYSAZMMJVNH-UHFFFAOYSA-N 437.367 6.695 30 1 IKEF C=C(C)[C@H]1CC2=C(OC)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C2O1 66128420 FRGWWKRZCVOHTM-HSZRJFAPSA-N 446.587 6.671 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O 85589928 VUYRTQJMRATAFS-UHFFFAOYSA-N 439.725 8.179 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3 101898668 WFEVLBCTRWFQCC-HSUHVOGOSA-N 448.688 7.535 30 1 IKEF C=C1CC[C@]2(C)C[C@@H]3OC(=O)[C@]4(CC[C@@]5(C)[C@@H]6CCC(=O)[C@H](C)[C@@]6(C)CC[C@@H]5[C@@]34C)[C@@H]2C1 238773878 VWWIQUPEGPHXDE-ZQGYFWGMSA-N 438.652 6.502 30 1 IKEF CCCCCCCC[C@@H]1[C@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 299814652 QWCYEDXOPGWJIG-VTJBORKSSA-N 442.603 6.925 30 1 IKEF CCCCCCCCOc1cc2nc(Cc3ccc(N)nc3)[nH]c2cc1Br 587253303 GLRVBDGOYIGSBR-UHFFFAOYSA-N 431.378 5.633 30 1 IKEF N#CC[C@@]1(c2ccccc2OC(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327755 HHNZGQATEFGFLH-QPPBQGQZSA-N 439.389 5.301 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(Cl)c2[nH]1 587957240 IVAKXGYBGYDWQZ-MDZDMXLPSA-N 445.135 9.967 30 1 IKEF CCCCCCCCC[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962632875 LNJXUQNFOUXAMK-PKTZIBPZSA-N 445.600 6.317 30 1 IKEF CC(C)CCc1ccc([C@@H](C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1 1857651733 UVYLLQWZVGIURX-HXUWFJFHSA-N 442.006 7.350 30 1 IKEF CC(=C[C@H](C)[C@@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]2CC[C@@]13C)[C@H](C)C(C)C 2356323506 BVMOANOTEXFTJU-XAAJPILYSA-N 438.652 6.511 30 1 IKEF C=C1CC[C@H]2CC[C@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)CC(C)=C[C@H](O)C1 2356451863 USYVWERWVKDSSW-QPTUXGOLSA-N 435.608 5.521 30 1 IKEF C=C(CC[C@H](CC)C(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 2356484070 IFYRIBWUCBXOPI-IIBIEEKVSA-N 426.685 7.124 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@H](C)CCC=C(C)C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356643584 XWIWUUQPYXGWKA-GQBOGWKUSA-N 442.728 8.675 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@@]21C 2356799398 UKJTUZRXCHSFRZ-FXRCJTGUSA-N 428.657 5.657 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2cccc(Cl)c2Cl)c1 27713540 XARUYIWSLKRYHV-IBGZPJMESA-N 438.398 6.165 30 1 IKEF CCCCCCCCN1CCC[C@@H](NC(=O)CCCCCCCCCN2CCCCC2)C1 42784639 GPAHJJJOOPKSHC-HHHXNRCGSA-N 449.768 6.534 30 1 IKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cn2)ccc2[nH]ccc12 49784899 FQUIZYRWNTVYLN-SOFGYWHQSA-N 448.574 6.038 30 1 IKEF CCCCCCCCC/C=C/CCCCCCCNC(=O)c1c[nH]c(-c2ccccc2)n1 49872073 FCFJZJDOFWHQII-ZHACJKMWSA-N 437.672 7.844 30 1 IKEF N#Cc1cc(N2CCC(N[C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)ccc1F 72185368 PUKDCBQBWIYUFD-XMMPIXPASA-N 438.909 5.233 30 1 IKEF Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1cc2ccccc2nc1Cl 73139042 FMJQXBGMVBQQKI-UHFFFAOYSA-N 435.918 5.959 30 1 IKEF CN(C)c1ccc(/C=C2\S/C(=N\c3csc(-c4ccc(Cl)cc4)c3)NC2=O)cc1 299862256 MUAXPSXABKZRET-JAIQZWGSSA-N 439.993 6.026 30 1 IKEF COc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1 473120403 CUDLCWHGJWWSGU-SNVBAGLBSA-N 429.752 6.664 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587734199 QWJUMFDKYVNXEX-OYLFLEFRSA-N 435.340 5.925 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587734616 RVINBHSGOOIGDQ-KUPVLSAZSA-N 443.360 5.734 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)sc1cc(Br)ccc12 587920195 DWXMRSNDHKATBD-UHFFFAOYSA-N 427.750 6.879 30 1 IKEF CCCCCCCCC(=O)Nc1ccccc1[C@]1(C)c2ccccc2C[C@H](C)N1CCC 963241681 NHYSQUTVVLKIFA-IADCTJSHSA-N 434.668 7.296 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)C#C/C=C/C)C[C@H]1O 1857632366 QYVVTLJQRFIYLP-KHLKZTOGSA-N 436.636 5.692 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356383239 FGCGTKUXPJXKFG-HTUZYISESA-N 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C=C(C)[C@@H](C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356571345 OSKBBWPZDJRQMS-QTNRYSGJSA-N 440.756 8.415 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 2356571550 URAYCVPBPUEOAM-GXHVCTGMSA-N 426.729 8.025 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC=C2C(=O)CC[C@@H]3[C@H](C)[C@H](O)CC[C@]3(C)C(=O)CC[C@]21C 2356802805 WLAPLXZORKLTTG-HQYNINCQSA-N 430.673 6.527 30 1 IKEF CC(=Nc1ccc(Br)cc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356846979 OSKNUXSKNCRNDY-UHFFFAOYSA-N 433.305 5.600 30 1 IKEF CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(C)=C1C(=O)c2ccccc2C1=O 103706095 AUZLRYWLUXUFGC-UHFFFAOYSA-N 431.513 5.665 30 3 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 13336998 XTQQLVJPORCMAK-YFQVAFRQSA-N 430.585 5.206 30 1 IKEF in-man COc1ccc([C@](C#N)(CC#CCN(C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 13556977 ZJKRKHWGVUOOGZ-BIRCUGHBSA-N 448.651 5.663 30 1 IKEF C/C(=N\O[C@H](c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1)C(=O)O 13557835 SZFQFDCSEAMMHM-LRULAXNGSA-N 438.549 5.974 30 1 IKEF COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C=C4CC[C@@]3(C)[C@]1(C)CC2 13558251 KZFGMGDODIYHIQ-POTMFAHISA-N 436.636 6.590 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1Cl 36349633 PTOZSSHKXGKGRQ-KHPPLWFESA-N 435.096 8.807 30 1 IKEF CCCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12 43409316 QCINZYHUYOQRMH-JOCHJYFZSA-N 443.676 7.001 30 1 IKEF C=C1CCCC[C@H]1OC[C@H](Cc1c[nH]cn1)Nc1nccc(-c2ccc3ccccc3c2)n1 45348910 KDUYNYLRCOOGMN-AZGAKELHSA-N 439.563 5.559 30 1 IKEF N#Cc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc1 45387994 QTNIZOOHDUITAL-UHFFFAOYSA-N 446.478 5.767 30 1 IKEF CCCCCCCCCCc1c(C)c(CCCCCCCCCC)c2[n+](c1C)CCC2 72104838 CNZJTHNSMCRQFK-UHFFFAOYSA-N 428.769 8.904 30 1 IKEF CC[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc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c1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(=O)c2ccccc2)cc1 587874851 IRJWYOVCGXVBKJ-UHFFFAOYSA-N 436.338 5.129 30 1 IKEF CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2[C@]12c1nc(Cl)cc3c1CCN2C3 963469711 KEKMKRFXAJCZHH-MHZLTWQESA-N 440.930 5.136 30 1 IKEF C=C(C(C)C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356536391 UQINXWBPUJZPIF-BWOWRVKXSA-N 442.772 8.661 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356541887 PBVRKZAVVZOMMY-BBOOEDDASA-N 436.724 8.709 30 1 IKEF C=CCNc1nc(NCc2ccc(NC(C)=O)cc2)c2sc(-c3ccccc3)cc2n1 61902344 ABTSYEJGQGWNKW-UHFFFAOYSA-N 429.549 5.527 30 3 IKEF COCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc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c1onc(-c2nc3c(Br)cc(C#N)cc3[nH]2)c1COc1ccc(Cl)cc1 587076020 NYGSHDKWDZOSCG-UHFFFAOYSA-N 443.688 5.393 30 1 IKEF C=CCc1cccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587156918 BWAGYOXJYHVPGP-UHFFFAOYSA-N 427.277 5.028 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)s1 587625509 DBYVELRUZYCTRF-UHFFFAOYSA-N 427.316 6.690 30 1 IKEF O=C(c1cccs1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587629532 ANQXGUQEFHGIJQ-UHFFFAOYSA-N 447.734 6.542 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587691866 DTDASZLGIAVXSP-AKCUIXRJSA-N 428.132 5.778 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(C(F)(F)F)cc2)N1 587717403 WYZXXRJDQJDNCF-BBATYDOGSA-N 427.239 5.298 30 1 IKEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1Br 587877258 AWGGBWJRQNSMON-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OCc1cc(C=O)ccc1OC 587901797 TUHKPKFIXVEILL-UHFFFAOYSA-N 441.310 5.802 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5C[C@H](O)[C@@]43C)[C@H]12 2356469843 COZWQKINLFNUFQ-SALWMFLGSA-N 426.729 8.025 30 1 IKEF CC1(C)CC[C@@]2(C)[C@@H]3O[C@@H]3[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 2356499715 JMDOPYKOMRTNRE-ZXSRMJMDSA-N 440.712 7.156 30 1 IKEF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356808200 YOBUUVKKHAMVQE-PHYUGBSKSA-N 440.712 7.060 30 1 IKEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@]4(C(=O)c5ccccc5)C[C@@]5(C)CC[C@@](C[C@H]2C1(C)C)(C4=O)[C@]53OC 254048197 XGZLYAPXEPJJMW-VQUQMPAXSA-N 446.587 5.211 30 3 IKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](c2ccccc2)[C@H](C#N)C(=O)O)cc1 13756164 TURBSGRQDCXYTO-LADGPHEKSA-N 438.531 5.015 30 1 IKEF CCCCCCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCCCCCC)c1 14243074 FJYOXVSNSKDASL-UHFFFAOYSA-N 442.596 7.048 30 1 IKEF biogenic CCCCCCCCCCCCCC#C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C 42921158 JKAJAOBVDVKBPE-XZOQPEGZSA-N 437.665 6.424 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[S@@](C)=O)NC(C)=O 43706275 YUYRNVUOLQZFTQ-QCDSWUKFSA-N 445.754 6.538 30 1 IKEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1 58598849 ZFHATFITEXXCIG-SEHWEYEPSA-N 444.575 5.934 30 1 IKEF CCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 66074767 YBCPOZWSAZPCTA-UHFFFAOYSA-N 437.675 6.583 30 1 IKEF COc1ccc(C(F)(F)F)cc1NC(=O)C(CC(C)(C)C)(C(F)(F)F)C(F)(F)F 68574830 VECMHMXEJJPUMR-UHFFFAOYSA-N 439.318 6.200 30 1 IKEF biogenic COc1ccc([C@@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1 102852350 SWERHAOHGWQAID-XTEPFMGCSA-N 449.462 5.095 30 1 IKEF CCCCC/C=C\CC#CC/C=C\C/C(I)=C\CCCC(=O)OC 103243348 UDBOMZNBPDMKLX-SXKPZVAPSA-N 442.381 6.515 30 1 IKEF C[C@@H]1[C@H](C=O)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255208008 DUOLCIHZBCRBTG-ULVCUVGISA-N 442.728 7.284 30 1 IKEF CCCCCCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587274489 WRPQPEOUTBTSFU-UHFFFAOYSA-N 438.406 6.966 30 1 IKEF N#Cc1ccc([C@@]2(c3cccc(CN4CCC4)c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963092921 BAZGTSRFACSLDL-XRKRLSELSA-N 437.562 5.215 30 1 IKEF CCCCCCCCCC1(CCCCCCCCC)c2c(F)cccc2C[C@@H]2CCCN21 963102401 KCNQTVZKXJZKSA-MHZLTWQESA-N 443.735 9.323 30 1 IKEF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cccc(Br)c1 1911582900 ICUCIJPVEJUANC-CCEZHUSRSA-N 428.329 6.869 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C=O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356302716 RFKHEEQSEZBUAP-YKVHOKFCSA-N 426.685 6.980 30 1 IKEF C=C1[C@@H]2[C@H](OC)[C@@]3(C(=O)CCc4cccc(-c5cccc(O)c5)c4)[C@@H](CCC[C@@]13C)[C@H]2CO 2356352342 RPBDTELVTDNUHM-BSWWUHMMSA-N 446.587 5.177 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356398155 WKGZULGVHKNPMH-ANWYMGSGSA-N 426.729 8.335 30 1 IKEF C=C(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356552390 NYMKWDLAKRAMQT-UQEZDXEVSA-N 442.728 7.140 30 1 IKEF CC(C)C(=CCO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]21C 2356617883 VUZIWGKCLSDAPL-JZFMVJSPSA-N 440.668 6.016 30 1 IKEF CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O 13559373 WLQMUXXKNBMVCN-HXUWFJFHSA-N 425.333 5.033 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CCC2CCCCC2)[C@]13C(=O)O 27563930 LQUKWTCDEQXJKA-AIMZDSORSA-N 442.640 5.632 30 1 IKEF C[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 42924014 SKMMAHRIKRAUSX-JVTBYHNFSA-N 439.386 6.978 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 45291220 JFIPYWOCXPCAFX-KKEAKYHZSA-N 428.617 5.037 30 1 IKEF C=C[C@H](O)CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1 49807736 NGSILLHLVIMOLX-IBGZPJMESA-N 429.438 5.931 30 1 IKEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N(C)C)n3)cc2)c1 82061716 SRCCFMKXWWSEEJ-QFIPXVFZSA-N 432.593 5.313 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC[C@@H](O)CCCC 86046323 ZJZKHYTZEMWKGC-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1 95582066 SUVVWCXWXQTODK-UHFFFAOYSA-N 429.048 6.728 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)c(N)c1 96176591 JNIAQASHFHDOHF-QFIPXVFZSA-N 448.544 5.131 30 1 IKEF Nc1ccc(-c2ccc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c3c2)cc1N 586911489 ZINLMERAQUFNEM-AREMUKBSSA-N 432.568 5.044 30 1 IKEF CCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccccc1F 587625868 OPQDNJYPBITJKA-UHFFFAOYSA-N 447.306 5.752 30 1 IKEF C=CCC[C@]1(/C=C/[C@@H]2C(C)=CCCC2(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813219 NIBUUPDTFDMBGD-MFZTXJFCSA-N 446.448 7.223 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)c(/C=C2/SC(=S)NC2=O)c1 587920857 NSRVBDRDBHYDIJ-UDWIEESQSA-N 443.977 5.024 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587963489 YCQBBTZCUGMBDU-DXKDUDRNSA-N 444.023 5.307 30 1 IKEF CCCCCc1cc2c(s1)CCC[C@@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963190297 FDKXQTUCHGOICV-LMSSTIIKSA-N 440.656 7.184 30 1 IKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)C)c1 2356366105 AETDEGURRAQMDC-QHCPKHFHSA-N 444.656 7.128 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 2356395261 NEKARFIZRJHOEJ-YIEIUOMBSA-N 430.673 5.738 30 1 IKEF C=C1CC[C@H](OC(C)=O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)C 2356443964 FOXJLKMOTPKZBM-OMNZJWBCSA-N 426.685 8.190 30 1 IKEF C=C(CC[C@@H](CC)C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356444154 MZJZIPJMIJVQMH-RREWMKNWSA-N 440.756 8.415 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(F)(F)F)cc5C[C@]4(C)[C@H]3CC[C@@]21C 13651829 DHBWMCQAVWJVMD-DHTYWXIKSA-N 434.498 5.346 30 1 IKEF C=NC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl 40410204 ZVWCQZLVXXLSDF-UHFFFAOYSA-N 428.106 5.453 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@@H]2CC[C@@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O 40764069 NFEAURPDDCSCJD-ZUNSQPJKSA-N 426.597 5.025 30 1 IKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 85995429 LLCIPPXEWGIJFE-BQNIITSRSA-N 426.729 8.479 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccccc2)c1 103204304 ODXMCPHXOBXURA-OSTGZTDHSA-N 428.484 5.322 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CCC4=C(C(=O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 153582307 HBNLGTQOVULHNC-CZVBEYNOSA-N 440.712 7.348 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1C[C@H](O)[C@@H]2[C@@]34CC=C5C[C@@H](O)CC[C@]5(C)[C@@]3(CC[C@]12C)O4 257440556 HXIUWYSJPGHECU-GWVABAQOSA-N 428.657 5.657 30 1 IKEF endogenous,in-man CC(C)[C@@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257512816 PKESXWKAOMUZDM-ROHOQYIXSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CCCCCCCOc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587798783 ZGQXPDKCJVVWAF-QMHKHESXSA-N 434.393 6.561 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]23C=O)N1 587819797 NOSIUIDDHOMJAQ-OHGKDCCBSA-N 446.404 5.751 30 1 IKEF Cc1cccc2c1[C@@H](C1=C(Cl)[C@H](C=O)CCC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914309 HJKJIJFDGFMOTR-GSHUGGBRSA-N 447.959 5.165 30 1 IKEF COc1ccc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc1 1772639714 HVHKJYPVRLBIKE-UHFFFAOYSA-N 441.938 5.675 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@@H](CC(=O)O)[C@@H]1CCN 2356446095 YAXGIBQUYKSCLN-FPCALVHFSA-N 427.673 7.008 30 1 IKEF C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@@]3(C)CC[C@@]12C 2356686681 OTTWFQZLWJURAW-BAOFYPTFSA-N 436.680 7.498 30 1 IKEF CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@]12C=C[C@H]4[N@@]3C[C@@]31CCC2 2356699139 FAMWEEBXPYVVEC-JPFAPYTKSA-N 441.703 7.430 30 1 IKEF CCCCCCC=CC[C@H](CC)CCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@@H](C)O 2356774691 CDMQGMOFKFRADS-NLXKVGEISA-N 430.673 7.430 30 1 IKEF CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O 59883560 IUIUYCYRQWCRBR-KRWDZBQOSA-N 435.508 5.065 30 3 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CC)[C@@H]1O 27103850 UAWFORFCJKVYBB-RZBNLFOUSA-N 444.700 6.341 30 1 IKEF C=C(CC[C@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 36445191 ILQUAQTXYDCHSY-WYAOSOTQSA-N 442.728 7.546 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H]1C[C@@](C)(O)[C@@H](O)O1 38791696 SFOPTSUKUQDFIB-MHYDVKCFSA-N 430.629 5.041 30 1 IKEF Cc1ccc(S/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1 64479887 OKATWRSTJJDELQ-DEDYPNTBSA-N 429.404 7.144 30 1 IKEF C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(C)cc1 103266324 KAZMSSGLBPOWAP-UHFFFAOYSA-N 431.461 6.264 30 1 IKEF CCCCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 163453648 VHQDWLQRQWSIDD-PKLQZBHDSA-N 427.629 6.223 30 1 IKEF Cc1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc1 587885988 HTERPCBPIJPDLS-UHFFFAOYSA-N 425.315 5.200 30 1 IKEF CC1(C)C[C@H]2[C@H](C=C([C@@H]3c4cccc(F)c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c1cc(OCc2ccc3ccccc3n2)ccc1[C@H](O/N=C/C(=O)O)C1CCCCC1 13557880 OMFMRSCTQHDFIR-MOLSVDMISA-N 448.519 5.531 30 1 IKEF C=C(C)C(=O)OC/C=C(/C)CC/C=C(\C)CC/C=C1/C(=O)O[C@H](C=C(C)C)[C@H]1OC(C)=O 15113932 VSUAUQMIDRMCCY-GHLFVXJJSA-N 444.568 5.308 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(c1)C(=O)C=C(C)C2=O 28255534 SKXXJRAQJPNPSX-QJGCUMMJSA-N 434.576 5.896 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(C#N)cc1Cl)C(F)(F)F 28862542 AAJNWJFLYOFHIB-FQEVSTJZSA-N 429.841 5.563 30 1 IKEF CCCCCCCCSc1nc(Cc2cn(Cc3ccc(C(=O)OC)cc3)cn2)c[nH]1 36286639 WXOCADJWSDVPTI-UHFFFAOYSA-N 440.613 5.485 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CC)[C@@H]1O 40466440 UAWFORFCJKVYBB-QMDIDNCFSA-N 444.700 6.341 30 1 IKEF COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)c(OC)c2)cc1 40940221 CDVFLIUSTUCADN-UHFFFAOYSA-N 431.517 5.094 30 1 IKEF O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)ccc1F 43307992 SFTJFJURLPZEDE-UHFFFAOYSA-N 435.274 5.440 30 1 IKEF Cc1cccc(Cn2c(Cc3ccccc3)nnc2Sc2ccc([N+](=O)[O-])c(C#N)c2)c1 45211139 SHEFHWVWVVLTNT-UHFFFAOYSA-N 441.516 5.157 30 1 IKEF CC(=O)OCc1ccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)o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c3ccc(N=c4ccn(C)c5ccccc45)cc3)C=C2)C=C1 377848949 YQTSCLAZEMZYRU-UHFFFAOYSA-N 444.538 5.387 30 1 IKEF CC(C)(C)OC(=O)N1CC[C@H](c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)C1 587627577 DGAPUQPPJXZBTB-JTQLQIEISA-N 447.379 5.802 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OC 587799610 STWQCAWQWWLJSL-ASSNKEHSSA-N 434.349 5.348 30 1 IKEF CC1(C)c2cc(-c3cnn(C4CCOCC4)c3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 653765631 YIQFMTRHDBXTIJ-UHFFFAOYSA-N 436.515 5.125 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(OCCCn2ccnc2)c1 963190302 FEYLVFFUUJVPNT-URLMMPGGSA-N 448.570 5.565 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(OCc2ccccn2)c1 963193085 KBICEHFWFPCWNL-URLMMPGGSA-N 431.539 5.873 30 1 IKEF N#CCc1ccc([C@@]2(c3ccccc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963200654 FMXOFYWUDRSIEM-LMSSTIIKSA-N 445.591 6.229 30 1 IKEF 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]1OC(=O)CC(C)(C)OC 2356294114 WUOLYAYTKFQILQ-OGCRPIGTSA-N 432.601 5.377 30 1 IKEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356696087 HSBKLMIYIQJQRR-WFQCBLQXSA-N 442.728 7.306 30 1 IKEF CC1=C[C@@H]2[C@H](O)[C@H](C)C[C@]2(OC(=O)C=Cc2ccccc2)C(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C 2356710989 CECZLHJZSYFSLY-RCVSJEIXSA-N 448.603 5.526 30 1 IKEF C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1 13524775 RAIXBGOEHAFMTA-UHFFFAOYSA-N 431.374 5.132 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40394930 XRTGGEDZRXMTSN-STFRUEETSA-N 440.712 7.204 30 1 IKEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)c(C)c23)ccc2[nH]ccc12 40411165 GCWARPTUQCJUSX-BQYQJAHWSA-N 441.560 5.645 30 1 IKEF O=P(/N=C(/Cc1ccccc1)N1CCCCC1)(Oc1ccccc1)Oc1ccccc1 53193313 GXGQLUZNCVMFDJ-QPLCGJKRSA-N 434.476 6.380 30 1 IKEF C=CCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21 95574428 DIUSLTNYHUZZEU-UHFFFAOYSA-N 441.318 5.229 30 1 IKEF C[C@H]1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21 96272606 OPXBQSZSYWOVOU-PMFOQZQYSA-N 428.517 5.770 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255252231 OESLKRXCBRUCJZ-HWCYQCNYSA-N 442.728 6.996 30 1 IKEF C[C@@H](CC=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C 255264162 SBWOSFBOAAMLIS-OMQUINCFSA-N 440.756 8.703 30 1 IKEF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(C#N)cc(Cl)c4[nH]3)c(Cl)cc12 587077870 BMPDXOJRYZMFFB-LLVKDONJSA-N 442.302 5.940 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)c(Cl)c2)N1 587692263 GLXIFQGQEILRCZ-YPMLDQLKSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C#N)c2cccc(C(F)(F)F)c2)N1 587718457 YZOLRXBOUWQFSY-TZOQJCELSA-N 427.239 5.490 30 1 IKEF O=C1C(=Cc2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)C(=O)c2ccccc21 653880653 GPYAHJUSGKQNLP-UHFFFAOYSA-N 428.919 5.129 30 1 IKEF CCCCCCC[C@]1(c2ncco2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178384 JRAIVYODTYKKIP-PXNSSMCTSA-N 444.881 5.550 30 1 IKEF CCCCCCCn1cc(CCCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21 1772609292 CHZLBSGGFLFPQU-UHFFFAOYSA-N 434.668 7.019 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@]2(C)CC[C@@H]2CC(=O)CC[C@]21C)C(C)C 2356673131 DGZFYYWNLNMHDT-OMBQQWIHSA-N 444.700 6.319 30 1 IKEF N#Cc1ccc(OCc2ccc3ncoc3c2)cc1O[C@@H](C(=O)O)c1ccccc1Cl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biogenic O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(O)c3ccccc3C1=N2 104017038 UKNOUJLGZUDEBA-OYHNWAKOSA-N 438.439 5.458 30 1 IKEF C=CCN(CC=C)c1nc(NC[C@@H]2CC[C@@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 104929266 GOHBKZGMRNJIHG-JQVVWYNYSA-N 449.599 5.335 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc([C@@]2(CCCCCC)CC2(Cl)Cl)cc1O 169314402 WSOQRILWMPFFKN-MZLICYQSSA-N 437.451 7.900 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@@]4(C)[C@@H]3CC[C@@]12C 169369859 XSKSYGFCCOCDBL-YNHPQKEYSA-N 442.688 5.719 30 1 IKEF C=C1CC[C@@H](C)[C@](C)(C[C@@H](OC(=O)[C@H](C)CC)c2ccoc2)C/C=C\C=C/1C(=O)OC 238763975 DFBLOPUOIWLWAP-LWRJVXEFSA-N 428.569 6.338 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C(\COC(C)=O)[C@@H](COC(C)=O)OC(C)=O 253700159 JBGPFGGWRXAJQC-PNIJPTPESA-N 448.600 5.160 30 1 IKEF N#CC[C@@]1(c2ccc(N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591663 GBQSZPCBVCLXFC-SQHAQQRYSA-N 440.499 5.153 30 1 IKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccc(F)cc2)cc1 587626345 SNBSLKKKHJNVHO-UHFFFAOYSA-N 441.321 7.818 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2c3ccccc3cc3ccccc23)N1 587735282 VKXYBVMZSOVIKM-ODCWNRFASA-N 445.335 6.196 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1 587905050 JHQMAITXBRAWAT-UHFFFAOYSA-N 441.955 5.527 30 1 IKEF Cc1sc2c(c1C)CCN[C@@]2(Cc1ccccc1C#N)c1cccc(C(F)(F)F)c1 963012740 QTOCYNLLDBERFW-QHCPKHFHSA-N 426.507 5.887 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)nc1 963195722 VRGNORKJVISAGM-MFMCTBQISA-N 440.550 5.677 30 1 IKEF CCCCCCCCC(=O)Nc1ccccc1[C@@]1(C)c2ccccc2C[C@H](C)N1CCC 963241683 NHYSQUTVVLKIFA-MUAVYFROSA-N 434.668 7.296 30 1 IKEF C[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1 1857552854 KZYOQGXKHMLTMP-VWLOTQADSA-N 447.897 5.362 30 1 IKEF CCCCCCOC(=O)[C@]12O[C@]1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O 2356350028 SRVSLLQIKQGUMY-FTJBHMTQSA-N 426.553 5.252 30 1 IKEF N#CCCCCCCCCCCCCCCC=CCCCCCCc1ccc(C=O)[n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c1ccc(C(=O)O)cc1 42764680 JOMHPZFSTYTQIU-BYYHNAKLSA-N 431.665 8.577 30 1 IKEF CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 43504208 SRORCUUEKQVCPW-UHFFFAOYSA-N 446.385 6.730 30 1 IKEF N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccoc3)ccc12 66259444 AYKBCVLWKNGVRR-UHFFFAOYSA-N 433.265 5.458 30 1 IKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 85851754 TVMGQCAMNPECHD-GIICLEHTSA-N 440.712 7.658 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118936902 QCGMIFBWAQSUQY-XGQDKCSRSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 230453964 UKMCCFHULJHJNS-RDDRECIOSA-N 426.685 6.980 30 1 IKEF CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C\C[C@@]1(CC(=O)O)CC(=O)C=CC1=O 238781513 CQIAZMYXIDDPPU-QUJPKHBLSA-N 440.624 7.081 30 1 IKEF Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccc(Cl)cc1 253977526 MNENWSCSJJXCNS-UHFFFAOYSA-N 438.915 6.889 30 1 IKEF CCCCCCC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609253 NXPNIUZSEZRVDC-SQHAQQRYSA-N 432.516 6.315 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708213 ZYOGMPBXAFMZTO-HYORBCNSSA-N 442.172 5.346 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\c1cccnc1)C(=O)c1ccccc12 587778680 OFAXWHFBERASIK-XWTVTVTBSA-N 449.323 5.041 30 1 IKEF COC(=O)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356380331 AXNGNMFNKLCSSZ-OXHOWUSBSA-N 426.641 6.526 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O 2356634423 FMMTXAYCCGIFHN-XWZTWQNMSA-N 426.641 5.865 30 1 IKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@H]1[C@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356780303 SCDUGZFHGHQTAA-LYCAIZLCSA-N 447.663 5.762 30 1 IKEF C=C[C@@H](CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356803398 XBEIOGXKJJXVPM-GDOOLVACSA-N 426.729 8.191 30 1 IKEF C=CC[C@@H]1[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 13602210 GSFDFZOSYZNZOA-GVHXOJPZSA-N 428.745 8.271 30 1 IKEF CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1 13803413 ACQPTINNLFSDRI-AASGQRNASA-N 428.580 5.071 30 1 IKEF Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12 29046314 CSCOHEYTBLBQMG-UHFFFAOYSA-N 437.572 6.430 30 1 IKEF O=C1C(Sc2ccccc2)=C(N(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 43122499 FTZXPDQIGSJMCU-UHFFFAOYSA-N 433.532 6.908 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(OC)[C@@H]([C@H](O)CO)OC1=O 43427295 GSFPLMMUECZSIS-FGZHOGPDSA-N 442.637 5.401 30 1 IKEF CS/C(=N\c1cccc(C#N)c1)N[C@H]1CC(C)(C)Oc2ccc(Br)cc21 45386270 OJTPNKBZLKKMEM-KRWDZBQOSA-N 430.371 5.563 30 1 IKEF N#Cc1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12 95577706 IARRIGHPRAPTFS-UHFFFAOYSA-N 435.833 5.189 30 1 IKEF Clc1ccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc(Cl)cc2Cl)c(Cl)c1 103175328 LSYMNPLSWCWFAX-FSNVEIJJSA-N 428.190 7.149 30 1 IKEF N#Cc1c(-c2ccccc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N 103176947 SFPVEPMXZZOBLD-UHFFFAOYSA-N 430.467 5.719 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](/N=C(\N)Nc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C 118922393 BFUBGEOPCXZUKU-WAIWJZBASA-N 447.667 6.258 30 1 IKEF CCCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2 169311871 NWKUNMWOCYZGMM-FMIVXFBMSA-N 429.560 6.828 30 1 IKEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(I)cc1)C2 299811292 FPAYQOPMRQEOMP-PCCBWWKXSA-N 446.332 5.010 30 1 IKEF N#Cc1cc(Br)c2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2c1 587049487 AMIMIORBJCEKJH-UHFFFAOYSA-N 433.092 6.431 30 1 IKEF CCCCCCCCCCCCCCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444336 CUACLLJAPXTFOH-LOSJGSFVSA-N 428.657 8.073 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(C)cc(Br)c(C)c1Br 587899669 HFSDHXFDHLNCDT-UHFFFAOYSA-N 428.551 5.890 30 1 IKEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)cc(OC)c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c3cccc(Cl)c3)CC2)=C(O)C1 13543281 DDXZXTUXNRVPNE-ZVHZXABRSA-N 434.005 5.241 30 1 IKEF COc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)cc1OC 22341077 CWCJJWBHQFIGHA-CJFMBICVSA-N 438.483 6.044 30 1 IKEF biogenic CNC[C@H](CCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1)CCCC(C)C 85630810 CRLMJWIVLAYVQR-UVEFMEQMSA-N 431.617 5.555 30 1 IKEF biogenic,in-vitro O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O 95596245 WVNQJOXFTBTXOE-UHFFFAOYSA-N 446.458 6.696 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922656 BUFTXAANMISQCF-ZNBRUSEJSA-N 433.677 5.880 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255264485 SHDLDZAFCBVGKJ-IVUVJCJMSA-N 440.712 7.348 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@H](C)[C@@H]5CC[C@]43C)[C@@H]12 299820574 DDKJFMDTDYNUQT-SKZKHSSBSA-N 440.668 6.908 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2c1 587164235 YPNPFDZYBWOZBA-UHFFFAOYSA-N 435.256 5.255 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576636 HMELLDAKRCTMMZ-SHQCIBLASA-N 431.532 6.192 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587717730 GNGXVUJUSFODRZ-ZMZPIMSZSA-N 443.238 5.178 30 1 IKEF CCCCCCSc1nnc(SC[C@H]2CC=C(C(C)C)[C@]23C=CC(=O)CC3)s1 653796560 ATSKIWLTBBPTFN-VGSWGCGISA-N 436.712 6.810 30 1 IKEF CCCCOc1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OC 963187591 IOZNABGAAYGWLU-WNJJXGMVSA-N 440.587 6.261 30 1 IKEF COc1cc(Nc2ncccc2/N=C/c2nc3ccc(F)cc3s2)cc(OC)c1OC 1772635576 GTFVZSBRQWXNIY-BRJLIKDPSA-N 438.484 5.350 30 1 IKEF CC(C)C[C@H](N[C@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 1857534069 IZCFERYAEIDCSD-LEWJYISDSA-N 447.476 5.273 30 1 IKEF N#Cc1ccc2c(c1)nc(-c1ccccc1)n2CCCNc1ccnc2cc(Cl)ccc12 1857558786 CPYVBCQHJBZSBA-UHFFFAOYSA-N 437.934 6.279 30 1 IKEF CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc1)C(=O)O 1857561487 VOSOHADSHGYQNQ-BYYHNAKLSA-N 429.476 5.837 30 1 IKEF Cc1ccc(/C=C2\CN(C(=S)Nc3ccccc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 1857587673 QOFKGJFWWCRBAV-MUPYBJATSA-N 438.596 6.052 30 1 IKEF CCCCCCCC[C@@H](CC(=O)CCCCCCC(=O)O)n1cnc2c(N)ncnc21 1857646884 YYHDZFAGNXZMTG-SFHVURJKSA-N 431.581 5.085 30 1 IKEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(N2C=C3N=CC(C(C)C)=C3C2)c1 2356844326 NTNRELMHLOIOGO-UHFFFAOYSA-N 436.552 5.221 30 1 IKEF C=C[C@@H](O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1 13490930 CARRCRVNGYBTJP-HXUWFJFHSA-N 429.438 5.931 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CC/C(C)=C/C[C@H]1OC(=O)C[C@@H]1CO)COC(C)=O 33838257 LXMKQCAAVQEDRO-ZQDYPCCWSA-N 446.628 5.369 30 1 IKEF CCCCCCCC/C=C/CCCCCCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 43397152 SAWMNBRWGCNNRW-QCLDULSCSA-N 428.701 9.130 30 1 IKEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)cc1 72103029 XINYMJNNYJTJEI-UHFFFAOYSA-N 432.307 5.423 30 1 IKEF CCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12 73162611 AYKNFAXHCPLUOW-UHFFFAOYSA-N 445.488 8.277 30 1 IKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccs4)c3)ccc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endogenous,in-man N#Cc1c(NCc2ccc(Cl)cc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2 299860997 KJCJZYZELJJXCC-UHFFFAOYSA-N 425.916 5.223 30 1 IKEF CCCCCCCCOc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Br 587022434 XZYBMQBKTVZOCF-UHFFFAOYSA-N 433.375 6.060 30 1 IKEF Cc1cc(Cl)cc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)F)[nH]c12 587624839 UXKORIPUDREDOB-UHFFFAOYSA-N 429.641 6.164 30 1 IKEF C=C1CC([C@@]2(CCCCC3OCCO3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587828880 APTIEBFRGUWNII-IVZQSRNASA-N 438.381 5.217 30 1 IKEF CCOC(=O)C1=Cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2O[C@H]1C(F)(F)F 587914354 BKYUDAASOVWFOI-HXUWFJFHSA-N 436.813 5.018 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(Cl)nc2[nH]1 587962418 XIKBBQNGPHOTRG-KTKRTIGZSA-N 446.123 9.362 30 1 IKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCCCC)c1 1857553954 KVIRCZVRAHNRHB-UHFFFAOYSA-N 441.503 5.383 30 1 IKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 2356473522 HXIUWYSJPGHECU-LYWZFUCGSA-N 428.657 5.657 30 1 IKEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)OC(C)=O)C[C@@H]1C(=C)C 2356475948 WHPKAGYSWFKKCU-AOYLRGCGSA-N 448.600 5.323 30 1 IKEF C=C(C)C[C@@H](O)C=C(C)CCC[C@@H](C)CCCC=C(C)CCC=C(C)CCC=C(C)C 2356570222 BDDPATXVSPBOGZ-BHBYDHKZSA-N 428.745 9.656 30 1 IKEF CCC=CCCCCCCCCCCCCCCCCCC=CCCCCCCCC 2356719154 PKGTXGSNXHEECJ-UHFFFAOYSA-N 432.821 11.891 30 1 IKEF CCCCCCCCCC(=O)Oc1cc2c(cc1[C@H](C)C(=O)O)C=C(CCC(C)C)OC2 2356759080 HCFRHUSCBAVWFF-FQEVSTJZSA-N 444.612 7.228 30 1 IKEF C[C@@H](C=C[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CCC2=C3C(=O)C=C4C(=O)C=CC[C@]4(C)[C@@H]3CC[C@@]21C 2356794407 LENSREMNGPQVHG-CELKOXHVSA-N 436.592 5.703 30 1 IKEF C=C[C@@H](CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356803397 XBEIOGXKJJXVPM-APBXKAPHSA-N 426.729 8.191 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(CCCN(C)CCc2ccc(OC)c(OC)c2)c1 27713445 BSZJNWMEMHUSBY-UHFFFAOYSA-N 443.587 5.219 30 1 IKEF C[N+](C)(C)CCO[P@](=O)(O)OCCCCCC#C/C=C/C=C/C=C/c1ccccc1 28868836 AHYDDEHYYXWRAU-OQTFGLHZSA-O 432.521 5.216 30 1 IKEF CC1=NN(c2ccccc2)[C@H](Sc2ccc(F)cc2)[C@H]1/C=N/OC(=O)c1ccccc1 40864312 YSGLCGMAFKOYDR-HWKFKXPMSA-N 433.508 5.599 30 1 IKEF COc1ccc(/C(=N\OC(=O)OC(C)(C)C)c2ccc3ccccc3c2)c(OC)c1OC 40956220 UIRPXOHLHXSFMI-QLYXXIJNSA-N 437.492 5.570 30 1 IKEF CC(C)CCn1c(CN2C(=O)/C(=N/Oc3ccccc3)c3ccccc32)nc2ccccc21 43062528 VTBMJZPZGVAITP-PBBVDAKRSA-N 438.531 5.412 30 1 IKEF N#Cc1ccc(N/C(=N\c2cccc(Cl)c2Cl)NC2Cc3ccccc3C2)c(O)c1 45167678 HXPAFVLDNNAGFS-UHFFFAOYSA-N 437.330 5.427 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C 49792998 LKMVDURQBQLSMU-BPASWXHBSA-N 433.765 8.991 30 1 IKEF COc1cc2cc(C#N)ccc2c(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 53229423 KSOSOWZWKGGECQ-UHFFFAOYSA-N 427.851 5.571 30 1 IKEF CC(C)CCCC#CC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101360227 TVUDVNZBUWIGDT-WUHBFQEGSA-N 438.608 5.310 30 1 IKEF CC(C)=CCOc1cc(OC=C(C)C)cc(O)c1C(=O)/C=C/c1ccc(Cl)cc1Cl 103191192 WSOIJCLXJOPFKV-SOFGYWHQSA-N 447.358 7.243 30 1 IKEF C=C(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 255281010 XNLBGMPQPCBVJA-SGAOCFLWSA-N 442.728 7.738 30 1 IKEF CCCCCOc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1Br 587066468 BWYMBVQBTSZHFN-UHFFFAOYSA-N 431.761 6.256 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCc4cc5c6c(ccc(C)c6n4)C(=O)c4ccccc4-5)[C@@H]3C[C@H]12 587101931 JTWSGXFFGMVZNS-QCJKIHBJSA-N 449.550 5.831 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C(F)(F)F)c2)([C@H](F)C#N)N1 587709981 DKBJPFNOYFXYTF-QEIWDELWSA-N 445.229 5.246 30 1 IKEF CCc1cccc2c([C@]3(CC#N)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12 587804028 QSLFPEYBKQRFNU-XMHCIUCPSA-N 426.333 5.323 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CCC(=O)C[C@H]3CC[C@]12C)C(C)C 2356673132 DGZFYYWNLNMHDT-QTWVXCTBSA-N 444.700 6.319 30 1 IKEF C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356807046 AJBGDPDCIKQPST-INTJLUCXSA-N 430.673 5.496 30 1 IKEF CC(=CCN1CN(C)c2ncnc(N)c21)CCC=C(C)CC[C@@]1(C)C(C)=CC(=O)C[C@H]1C 2356809064 ANDHEARKPRENRH-RLWLMLJZSA-N 437.632 5.287 30 1 IKEF CCCCCCCCN1C[C@@H](CCC(=O)O)c2c(C)cc(C)c(NC(=O)C(C)(C)C)c21 53287988 MTACVFYPFSKHEH-HXUWFJFHSA-N 430.633 6.417 30 1 IKEF Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccnc3ccccc23)n1 53298880 QTDBLACPELPUCZ-UHFFFAOYSA-N 446.539 5.586 30 1 IKEF O=C(Nc1cccc(F)c1)O/N=C(\C1CCCCC1)[C@H](Cn1ccnc1)C1CCCCC1 62224296 DGKSMPSIDQRZQC-OKTRVBPHSA-N 440.563 6.404 30 1 IKEF CCCCCCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 64540020 ARNOEAIEFJBNJV-KAYWLYCHSA-N 440.071 8.659 30 1 IKEF CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937158 PKESXWKAOMUZDM-MAYRBPSZSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CC(C)(C)C)[C@@]13C(=O)O 169367560 NSIPDSLYJASLBA-OMKIJDBSSA-N 444.612 5.281 30 1 IKEF C=C1[C@H](OC(=O)/C=C(/C)CC)C[C@@H](C(C)C)[C@@H]2/C(=C/C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 238755083 XTQQLVJPORCMAK-HIBSSXJMSA-N 430.585 5.206 30 1 IKEF C=C1[C@H](OC(=O)/C=C\c2ccccc2)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238787562 JYMRFFRJCMWZHS-PKDYJUAASA-N 448.603 6.275 30 1 IKEF COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccccc1O 473097787 CDXQBBSJHKVNQQ-UZIHVUORSA-N 447.487 5.073 30 1 IKEF N#Cc1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1C(F)(F)F 586986072 VGZHXRQCWQKLMK-GOSISDBHSA-N 449.274 5.401 30 1 IKEF N#Cc1cc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2cc1C(F)(F)F 587171277 KLESXEKYPDSACZ-UHFFFAOYSA-N 430.336 5.048 30 1 IKEF CCCCCCCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817843 DZBWZHVJDHOCDG-DENIHFKCSA-N 440.485 8.255 30 1 IKEF CC(C)(C)C(=O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897580 KKNWJAMXQVCTAT-KHPPLWFESA-N 434.388 5.394 30 1 IKEF O=C([C@@H]1Cc2ccccc2[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)C(F)(F)F 962732206 YEGHRXBDXYNKDU-GJZGRUSLSA-N 441.293 5.459 30 1 IKEF CCC(C)(C)C1=C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(C)(C)CC)=CC1=O 962762562 JLTFPCVPTNJKGL-DFBJGRDBSA-N 447.541 5.836 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(Cl)cc1)[C@@H]1O[C@@H]1c1ccccc1 963271914 XIQQKACXBPTCMH-SMIHKQSGSA-N 426.343 5.531 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 1772592611 ZLENBWJAVXIUQZ-HYHIJCBXSA-N 442.728 7.450 30 1 IKEF CCCCCCCCC(=O)O[C@H]1CCC(C)=CCCC(C)=CC[C@]2(C(C)C)CC[C@@]1(C)O2 1857743549 RZMCRLYIPXLJDL-WIIGKZCBSA-N 446.716 8.469 30 1 IKEF CCCCCCCCCCCCC[C@H](O)C1=C[C@]2(C[C@H]3C[C@@H](C(C)C)[C@H]2C=C3C)OC1=O 2356414144 PPDQGAWTOMWEPM-KQFYVIBQSA-N 444.700 7.529 30 1 IKEF C=C(CC[C@@H](C)[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]2(C)C1)C(C)C 2356608290 KHFAAQBEUXOQJX-IHLDJTSYSA-N 440.756 8.415 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OCC)C4=C(O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356797698 OIPDBIHCUSYWTD-ZFBHEBLPSA-N 442.684 7.274 30 1 IKEF C[C@@H]1C(=O)O[C@H](C)C=CC=C[C@H](C)[C@@H]2C=C[C@@H]3CCC[C@H](C)[C@@H]3[C@H]2C(O)=C(Cl)C1=O 2356873281 ZDZUJCWDEUTDAT-FJCZRMHDSA-N 432.988 5.748 30 1 IKEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc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c1c(O)cc([C@@]2(CCCCCC)CC2(Cl)Cl)cc1O 28826592 WSOQRILWMPFFKN-DCLXLUIPSA-N 437.451 7.900 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 31424880 XHFAXVFEJWTPSR-LIUJFMQASA-N 446.672 5.067 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1CO 38791884 JNBGYZYYEKQSKW-OMCPHXNLSA-N 428.657 5.872 30 1 IKEF C=CCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OC/C=C(\C)CCC=C(C)C 84741556 XFDGURPAHUENRF-WSDLNYQXSA-N 447.663 7.642 30 1 IKEF Cc1ccc(C)c(Cn2c(O)c(/N=N/C(S)=N/c3ccccc3F)c3ccccc32)c1 101645284 JDWVQLOPTIJBCY-BYYHNAKLSA-N 432.524 6.852 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc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endogenous,in-man CCCCCCCCC[C@H](C)c1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587364510 CDHAZHLOGYMELP-NRFANRHFSA-N 429.604 8.901 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(C(F)(F)F)cc2)N1 587716688 VXZPNQHTEYCTON-QEIWDELWSA-N 430.239 5.165 30 1 IKEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl 1857597365 CVKHPZQFTRHKOE-HNNXBMFYSA-N 442.890 5.306 30 1 IKEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@H]2CCC(C)(C)O[C@H]12 2356494958 YMYYXHMOTYNUMV-XLHILCRZSA-N 426.509 5.138 30 1 IKEF C[C@@H]1CN[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=C(O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@@H](O)C1 2356554085 KKBXQLZWMCRLTO-BSOLPLMASA-N 429.645 5.015 30 1 IKEF CCCCCC(=O)CC(=O)C=Cc1cc(Cc2ccc3ccccc3c2)c(O)c(OC)c1 2356580765 YMKMOHYAMPQFLH-UHFFFAOYSA-N 430.544 6.267 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C(NCCc2ccccc2)=CC1=O 2356618326 NOJOXLPGRABQRC-MQTVTHGDSA-N 431.620 5.970 30 1 IKEF CC(C)=CCC[C@]1(C)O[C@H]1CC/C(C)=C/CC/C=C(\C)CCC[C@H](C)CC[C@@H]1O[C@@H]1C 26179490 UIRPHUCIJMXXGA-FQPBPORKSA-N 430.717 8.717 30 1 IKEF CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26579378 ZDMOPYDSEMQQQO-BBVWVSMHSA-N 448.651 5.838 30 1 IKEF Fc1ccccc1CCN/C(=N/c1ccc(Br)cn1)SCc1ccccc1 27997859 NRQAKONUEDUNLU-UHFFFAOYSA-N 444.373 5.736 30 1 IKEF CCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC)O2)O1 36177386 WFCHLTZXNCBOGZ-KNWPELBISA-N 426.682 6.305 30 1 IKEF CC(=O)/C(C(=O)c1ccccc1)=C1/SC(C(=O)c2ccccc2)=NN1c1ccccc1 40898413 RQGJVPONGCFFBM-DAFNUICNSA-N 426.497 5.120 30 1 IKEF C=C1C[C@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 95915097 WGSYIFPPMZUQAN-QKSYYBQASA-N 426.597 5.312 30 1 IKEF biogenic,in-vitro CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1 103204301 PAMFPQOACZCISM-WLMJRQBISA-N 446.474 5.461 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC 103992470 UFBZIYIAXSWWGY-HSBRJCCXSA-N 427.541 5.491 30 1 IKEF C=C1CC/C=C(\C)CC[C@@H](C(C)C)[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)C(=O)[C@@H](OC(=O)C=C(C)C)[C@H]21 238745642 JRRSUVCGCJXBHH-XAUFMINESA-N 430.585 5.158 30 1 IKEF Cc1ccc2nc(Cl)c(/C=N/n3cc(-c4ccc(Br)cc4)nc3N)cc2c1 299839898 ZVZZSICWACMZSH-YSURURNPSA-N 440.732 5.287 30 1 IKEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(C)c(Br)c4)[C@@H]3CC[C@@]2(C)C=CC1=O 473115037 QSMGFMQOHGBNLB-RDAXPCIFSA-N 447.394 5.263 30 1 IKEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)n(-c4ccc(C)c(C)c4)c1C)[C@@H](C2)C3=O 587430639 KEIZCVSBNLNKAG-WNCULLNHSA-N 426.516 5.276 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(-c3ccccc3)cc2)N1 587733122 NRBKJNQIGZMJME-VOIUYBSRSA-N 435.340 5.947 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)cc(C3CC3)nc12 587888969 OTWXLFNBMYOSRU-UHFFFAOYSA-N 443.761 5.783 30 1 IKEF N#Cc1ccccc1[C@]1(c2cccc(CN3CCCCC3)c2)NCCc2cc(Cl)ccc21 963390532 KOZQNFDWOQLRMH-NDEPHWFRSA-N 442.006 5.635 30 1 IKEF CCCCCCCCCC(=O)N1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 1857619532 UGMYVYWSKBMHDO-UHFFFAOYSA-N 430.618 5.115 30 1 IKEF CCCCCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CCCO4)c(=N)[nH]c3c2)cc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c1ccc(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)o1 4793285 GAJBBRDHZHUVRC-BJKOFHAPSA-N 427.504 5.147 30 1 IKEF CCc1ccccc1SC1=C(O)O[C@](COc2ccccc2)(c2ccccc2)CC1=O 28470904 PGRBADBRACMLMC-AREMUKBSSA-N 432.541 6.032 30 1 IKEF C=C1CCC=C(C)C[C@H](OC(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)CC(C)(C)C[C@@H]1O 84359967 BEGNREDAIBTXLW-VZXPKCGHSA-N 429.513 5.079 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)CCC2CCCCC2)[C@]13C(=O)O 101350226 LQUKWTCDEQXJKA-JJODPPLISA-N 442.640 5.632 30 1 IKEF C[N+]1(CCC2CCCCC2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505008 JGZPNRUKZCVELA-ZYWOBBODSA-N 441.683 7.244 30 1 IKEF O=C(C#Cc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1 144508227 JNOSYXLLGUQJNO-UHFFFAOYSA-N 428.963 5.983 30 1 IKEF CC(C)=C1C(=O)C[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C 255214645 HDFDMBHCIVUCNC-FIDMPDDJSA-N 438.696 7.556 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2sccc2-n2cccc2)N1 587845468 REOFBRRZTUDORA-XCLFUZPHSA-N 430.346 5.132 30 1 IKEF CN(C(=O)OC(C)(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883566 ODTRFDYMFRRGLE-UHFFFAOYSA-N 447.362 5.075 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc(Br)nc2c1 587888878 CCRKGMOWKVGDMD-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 685935272 BDHQMRXFDYJGII-ZZBSSUFWSA-N 440.756 8.415 30 1 IKEF biogenic,in-vitro CCc1ccc(OCc2ccc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)o2)cc1 963190432 FVBUVVNPBHYMNG-DGPALRBDSA-N 448.566 6.633 30 1 IKEF C[C@@]1(c2cc(Br)ccc2O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191618 HDBZDCVTGSLWEU-UPVQGACJSA-N 433.349 5.541 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(O)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C 1857561721 ROAOZKUPOZIBKH-TVHFOBTRSA-N 440.668 6.447 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H](OC(C)=O)C(=CCOC(C)=O)COC(C)=O 2356380088 QZVBOHJQUQFCGN-LVXNQROUSA-N 448.600 5.160 30 1 IKEF C[C@@H]1[C@@H](O)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)CC[C@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13 2356391440 QXEPWZFSGASTBP-DEGFZJEJSA-N 428.701 6.990 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]21 2356473519 HTNJIJNQTWONSZ-ZSXOFYPISA-N 428.701 6.606 30 1 IKEF COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4cc[nH]c4c2)C=CC3=O)c1CO 2356807369 WHKFKJWVNCVOLZ-UHFFFAOYSA-N 434.495 5.798 30 1 IKEF CC1=N[C@H]2C=CC(Cl)=C[C@@H]2C(c2ccccc2)=C1C(=O)/C=C/c1nc2ccccc2[nH]1 9354527 VQRBIOLKSYLJKQ-JAPHFTBRSA-N 425.919 5.751 30 1 IKEF C[C@@H](NC(=O)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1cc2ccccc2o1 28367851 WBBZGAPYWDCTBD-OAHLLOKOSA-N 442.450 5.579 30 1 IKEF CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2ccccn2)c2ccccc2)n1 36331071 MEMMTAWPJWXADR-XMMPIXPASA-N 448.615 5.760 30 1 IKEF CCC[C@H](c1nnc(C)n1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43013827 XBBPOZPLTBYZHN-OAQYLSRUSA-N 428.367 5.850 30 1 IKEF CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 43504237 BOPRVLXWXIQVDQ-UHFFFAOYSA-N 440.540 6.656 30 1 IKEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)OCc1ccccc1 49877661 OSVXINUZFYCHKO-UHFFFAOYSA-N 445.644 6.287 30 1 IKEF CC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O 95563876 KZPLJPWJYILVEI-XDHOZWIPSA-N 444.527 5.836 30 1 IKEF CCCN(CCC)CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 95602630 AQJNHUPLKQXFPG-JJLOXURNSA-N 425.657 5.992 30 1 IKEF N#C[C@H](NCc1cnccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285066 PCZOLOPHILEIBL-FQEVSTJZSA-N 435.371 6.141 30 1 IKEF CCC/C(=N\OCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1C(=O)CC(C)(C)[C@H](C#N)C1=O 101784021 QRVDHQOKZPXAJH-HQRKSGLFSA-N 434.511 5.489 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OC(C)(C)C)[C@H]1C#Cc1ccccc1 169715346 LXJXESQTQBGJFK-DHIUTWEWSA-N 443.543 5.061 30 1 IKEF CC(C)CC[C@@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 195390487 VBKMUVJFDXBWIW-GIMXRYNWSA-N 441.612 5.492 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 255256141 ORSGOYIZHGXIIP-AYMDEYKRSA-N 428.701 7.156 30 1 IKEF COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccccc4Br)c3)oc12 473147517 FQMSCBPQOCPNDI-VAWYXSNFSA-N 449.324 5.436 30 1 IKEF Clc1c(Br)cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586911607 MDBNUCPRZZJQFR-MRXNPFEDSA-N 440.769 5.023 30 1 IKEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587191629 NWDGMLHVSCMALX-SFHVURJKSA-N 441.329 5.153 30 1 IKEF CCCCCCCCCCC[C@@]1(CC(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3 587527892 ZEWVSZSFQAGQQH-MHZLTWQESA-N 428.613 6.753 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)cnc2[nH]1 587963446 WOBVRGFATPIWMK-RBTYNNGKSA-N 428.020 6.548 30 1 IKEF C=C1CCC=C(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)C(=O)[C@@H](OC(=O)C=C(C)C)[C@H]21 2356451560 JRRSUVCGCJXBHH-NQLNMLMMSA-N 430.585 5.158 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356625827 ASVPJZYKMFULLZ-WZAZHBKOSA-N 430.673 5.498 30 1 IKEF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356759895 HZOTXNIDOKRKQY-OEXGQSMFSA-N 440.672 5.146 30 1 IKEF N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2cccc(Cl)c2)c1 28368889 LFWOYECGWXQDAT-UHFFFAOYSA-N 439.906 5.107 30 1 IKEF O=C1C(Sc2ccc(F)c(F)c2)=C(Sc2ccc(F)c(F)c2)C(=O)c2cnncc21 28881413 SGVWRHAUHWOCFM-UHFFFAOYSA-N 448.422 5.208 30 1 IKEF O=C(/C=C/c1ccc(O[C@@H]2CCCCO2)cc1)/C=C/c1ccc(O[C@@H]2CCCCO2)cc1 29127842 QTTNVKXIUZLBIA-KGORIQQVSA-N 434.532 5.793 30 1 IKEF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCS 34892340 DEACQIZMDZQUDB-UHFFFAOYSA-O 440.651 6.217 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)[C@H](C)C(=O)OCC)cc1 43599255 DBTSBLBWLGPEGE-DEOSSOPVSA-N 445.688 7.962 30 1 IKEF Ic1ccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)cc1 84654607 NVTPKHDRMAZELY-UFFVCSGVSA-N 444.301 5.342 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12 100829605 XTQQLVJPORCMAK-UHJXJUJTSA-N 430.585 5.206 30 1 IKEF endogenous,in-man C/C(=C/Cn1cnc2c1c(=O)ncn2C)CC/C=C(\C)CCC/C(C)=C\C(=O)CC(C)C 207159260 YFUQCEYIDJYEII-UATCUWEFSA-N 438.616 5.535 30 1 IKEF C[C@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C=O)CC[C@]12C 238780615 ONRNCDHSZVITNY-IIWBYEMSSA-N 440.712 7.636 30 1 IKEF C=C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255234978 MKWMTIOECBKZQA-UEBIAWITSA-N 438.740 8.335 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc2c1 587018240 WVLPNAQLNVZBNR-UHFFFAOYSA-N 435.759 5.626 30 1 IKEF CCCc1c(O)ccc2c1O[C@](Cc1cccc(C#N)c1)(c1ccc(Cl)nc1)CC2=O 587462357 PTDXQVVIGNSGPL-VWLOTQADSA-N 432.907 5.368 30 1 IKEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C(F)(F)F)o1 587716933 FCENPMCOIGTOPC-VVVCHXIZSA-N 431.227 5.200 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765343 JKYRQCHTBJSAIC-PEBXRYMYSA-N 428.349 5.074 30 1 IKEF O=C(C[C@]1(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)F 963117869 ZLYQUBRLUOFNQT-PXNSSMCTSA-N 445.378 5.630 30 1 IKEF Cc1cccc2c1[C@H](C1=C(Cl)[C@@H](C=O)CCC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914311 HJKJIJFDGFMOTR-YVHKJVDXSA-N 447.959 5.165 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(F)cc4)nc3c2)cc1 1911573877 FFFDRRUNJUPWCI-NRFANRHFSA-N 428.463 5.301 30 1 IKEF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356528074 PCLHVGYGQYOJEF-HVJLXHMWSA-N 430.673 5.785 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C(=O)OC)[C@H]3CC[C@@]21C)C(C)C 2356553778 LDDMPHKCQDQGPJ-XNLURMKUSA-N 442.684 6.708 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@]4(C)CC[C@@H]4OC(=O)[C@@]43C)[C@H]12 2356651442 NSMXRZALRASABN-MTGJOFJASA-N 438.696 7.569 30 1 IKEF CC(C)[C@H]1CC[C@@]2(C)CCCC(=NN=C3CCC[C@@]4(C)CC[C@@H](C(C)C)C[C@]34C)[C@]2(C)C1 2356708648 XLRONLOPJWYWMC-IMASKEMNSA-N 440.760 9.089 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](C)[C@]2(C)CCC(C)=CC[C@@H](O)C1=CC(=O)OC1 2356733890 DHZHHHTYJVQJEJ-USHIUXPFSA-N 444.612 5.288 30 1 IKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 5853948 ANKPMKKGZZQDIC-HJSIMFEZSA-N 426.729 9.266 30 1 IKEF biogenic,in-vitro Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N 13780346 FYSOOPQBBYQVJU-JOCHJYFZSA-N 445.471 5.159 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25989734 QPTWRYOQVNBAPE-PFYWJQIESA-N 430.673 5.951 30 1 IKEF CCCCCCCCc1ccc(CC/C(C)=C/CSC[C@H](NC(C)=O)C(=O)O)cc1 72117068 PCSXLYZZPLFMGG-ARHOYUFESA-N 433.658 5.791 30 1 IKEF COc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C)cc1 103283002 XZOFKZNSGNSMMC-IHLMMDOJSA-N 444.575 6.031 30 1 IKEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)[C@@H]1C#Cc1ccccc1 169715312 AABPBNJVYVWAJE-DHIUTWEWSA-N 443.543 5.061 30 1 IKEF CC(C)(C)/N=C(\Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)C(C#N)C#N 169715909 MBFUMLZEULKFON-SSDVNMTOSA-N 429.524 5.040 30 1 IKEF CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CCC)N(C[C@H](C)CC)C1=N 299865222 SUYIZTDCYXLXIJ-XPWALMASSA-N 434.717 5.103 30 1 IKEF CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299870885 XBAPSKKUAAXBOI-VWLOTQADSA-N 443.587 6.299 30 1 IKEF C[C@H](C#N)c1cccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1 587189209 ZQODRPFYZUXXOO-CQSZACIVSA-N 434.421 6.128 30 1 IKEF N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329588 LOCPJEFGDRAFAW-FUDKSRODSA-N 425.818 5.301 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587525453 NGPQQQJQXFBVQG-YWEHKCAJSA-N 431.576 6.150 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(Br)c2)N1 587679163 MMGOOGJPXARCNB-ZMZPIMSZSA-N 438.138 5.042 30 1 IKEF CCCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813033 MPVCLJULLPLRBL-HOYKHHGWSA-N 432.421 7.117 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587821522 VHKSPCNTRCGRIC-VNOPPTIDSA-N 438.340 5.813 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1I 587918047 YSSWJMGZJNJKBE-UHFFFAOYSA-N 447.497 5.116 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(C)ccc(C)c2[nH]1 587960071 NSNRQBKNZHTAJP-VAWYXSNFSA-N 438.744 9.930 30 1 IKEF CCCCCCCCCCCCCCO[C@H](c1cccc2ccccc12)P(=O)(O)O 1857559599 HQDDDOJGHHAUKO-VWLOTQADSA-N 434.557 7.734 30 1 IKEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C[C@H](C)O)(OC)C[C@@H]3C2=CO1 2356423504 BSWQHKGZQYRASI-OPMVLFLLSA-N 448.987 5.317 30 1 IKEF C=C(C=C(C)C(C)(C)CO)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@]35CC[C@@]21C 2356615216 ZWDZALXOHOMIAI-LLRGPRCYSA-N 438.696 6.837 30 1 IKEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2cccc(C#N)c2)[C@@H]1c1cn(C)c2ccccc12 4793519 HXLQNRMTWCPFQH-RPBOFIJWSA-N 434.499 5.249 30 1 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12 13336995 XTQQLVJPORCMAK-CCNZBYNJSA-N 430.585 5.206 30 1 IKEF in-man C=C1CCC[C@H]2[C@@](C)(C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O)[C@@H](C)CC[C@@]12C 29403380 LMTPGROHJVJZQF-YRVPWEKLSA-N 448.600 5.509 30 1 IKEF CN(C)CCCNc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)c2nc3ccccc3n12 72108536 DKFYLSHRUDGOOX-UHFFFAOYSA-N 437.469 5.409 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12 73385923 JHQYKZFATHVGSL-NPNUOYCZSA-N 444.700 5.887 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)CC(C)=O 86046539 OFVPQPWVGAMWFR-KHPPLWFESA-N 434.749 9.693 30 1 IKEF endogenous,in-man O=C(/C=C/c1ccc(/C=N/Cc2ccco2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237467 XVKDFZFSXFRZBN-FFRYWXISSA-N 445.474 5.570 30 1 IKEF C=C(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 152888132 ANNIBMZPMMREFD-TXVFMQMGSA-N 428.745 8.415 30 1 IKEF C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 238730619 RYNZZIZOPJXCQG-PDOYUABISA-N 444.744 7.626 30 1 IKEF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc(Cl)nc(C#N)c2[nH]1 587086338 GGBULVWDWYWYTH-SREVYHEPSA-N 443.725 5.513 30 1 IKEF CCc1ccc(-n2c(C)cc([C@@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1 587510568 BGMUBILXWNQPHY-GDLZYMKVSA-N 438.571 6.310 30 1 IKEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1-c1ccc(Br)cc1 587628127 ITELRKFAXDDIOZ-UHFFFAOYSA-N 442.719 6.669 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nc2ccccc12 587888879 CDVOVIBGGQVXRM-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(N)=O)cc2[nH]1 587965118 NYKOXQBHUXKDIP-ASOIFYRWSA-N 435.612 5.598 30 1 IKEF CCCCCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc1 1857536435 VEENBIZQXZKXEC-UHFFFAOYSA-N 448.655 6.941 30 1 IKEF FC(F)(F)c1ccccc1/N=C/c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 1857607938 FZDSSXWOZBVXNN-AQOHJQAQSA-N 436.864 7.828 30 1 IKEF CC(C)C[C@H]1C2=C(Oc3c(C(=O)C4CCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857766353 IEKDHTFVMGEWQF-CQSZACIVSA-N 440.536 5.061 30 1 IKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=CC(=O)C=C5[C@]4(C)CC[C@]3(C)[C@H]2C1 2356499591 HEUFBSIXCXCJJE-KPOCATIUSA-N 448.647 6.900 30 1 IKEF CC(C)=CC[C@@H](O)C(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CO 2356509818 BSOTZKGEWFTERO-AREMUKBSSA-N 426.597 5.490 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H](C(C)C)[C@@]4(C)CCC(=O)O)[C@@H]2[C@@H]1C 2356585113 DHQLERRYBRCVCO-HZHWEEEVSA-N 442.728 8.365 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@]21C)C(C)C 2356786977 BDLTWSLZLHAPSL-JZTKXTFISA-N 444.700 6.271 30 1 IKEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)c(F)c1 36381500 PZFJYEFQIBGVIN-UHFFFAOYSA-N 436.439 5.121 30 3 IKEF CC[C@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1 28529529 JJWPJEKOLAXHRB-NRFANRHFSA-N 431.902 6.601 30 1 IKEF CCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C 36350007 JNODAZZPTHXTDT-UHFFFAOYSA-N 428.625 6.705 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CC=O 40894058 CZZPXDDQEIHYNY-QIBDZGQISA-N 442.640 5.290 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)C(F)F 43482223 FNESAIQQDLSXRX-QGZVFWFLSA-N 430.469 5.754 30 1 IKEF Cc1ccc(/N=C2/N=N[C@@]3(CCCCCCCCCCC(=O)NCCC3)S2)c(C)c1 103203708 MAPDFORKFJWBKT-UIUGGZGXSA-N 428.646 6.997 30 1 IKEF COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC/C(=N\O)[C@@]5(C)CC[C@@H]43)C2)cc1 118921613 FCJSOOJOXAMLEA-IUPGVIDCSA-N 437.580 6.014 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 118937336 HXIUWYSJPGHECU-GWBMENEGSA-N 428.657 5.657 30 1 IKEF endogenous,in-man CC(C)CCCC#CC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 195102920 TVUDVNZBUWIGDT-KPVDEYJISA-N 438.608 5.310 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2c(F)cc(F)cc2F)(C(F)(F)F)N1 587708171 ZPQBAEOQWBQMSE-HYORBCNSSA-N 442.172 5.346 30 1 IKEF CCCCCCCCCCCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812586 JGDYDXZHEBCBCO-NTKDMRAZSA-N 440.485 8.039 30 1 IKEF C=Cc1ccc(COc2cccc(OCc3ccccc3/C(=N\OC)C(=O)OC)c2)cc1 1772577406 BEYWOOOXKBUXJO-IMVLJIQESA-N 431.488 5.011 30 1 IKEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc(-c3ccccc3)cc2)nn1 1857654875 JGGZPWLUBRZFOT-CMDGGOBGSA-N 425.488 5.124 30 1 IKEF C=C1[C@H](C)CCC[C@@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC)cc(OC(C)=O)c2O1 2356333299 POVABWBULHETFW-RENKICTCSA-N 442.552 5.873 30 1 IKEF C=C(C)[C@](C)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356583306 QHAKJSRVIRENQP-LRWJYAEMSA-N 440.756 8.581 30 1 IKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O 45386845 AVAPZOLICUVONG-UDWIEESQSA-N 434.488 5.159 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)O 65731668 ZOOLJLSXNRZLDH-QJRAZLAKSA-N 436.526 5.037 30 1 IKEF in-vitro CC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1 66262342 BVWJCTBAVMBVED-SNAWJCMRSA-N 428.448 5.616 30 1 IKEF CC1(C)CN(Cc2nc3ccccc3s2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72120385 OYNMTOOSLOLDET-IBGZPJMESA-N 445.466 5.003 30 1 IKEF COc1ccc(/C(O)=N/c2ccc3nc(-c4cccc(C(F)(F)F)c4)nn3c2)cc1OC 82079323 RJKJOQLOMQXTGQ-UHFFFAOYSA-N 442.397 5.069 30 1 IKEF C=C[C@@](C)(/C=C/[C@@H](C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 85595268 XXQORUYLYHOQDQ-ONUSPBMASA-N 438.784 10.499 30 1 IKEF CC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@@H](C)CCC4)C[C@H]2CCC[C@H](C)[C@@]2(C)C1 142375761 UGDVDUDNGSZKIS-HRVVTOCWSA-N 434.620 7.948 30 1 IKEF COC(=O)CCCC#CC#CCCCCCC/C=C(Br)/C=C/Br 169622000 GBWKQJGRPRQCAJ-WUWWXPNFSA-N 444.207 5.865 30 1 IKEF CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(Cl)ccc21 474607088 JFHSUYRYTBQYMS-RCCKNPSSSA-N 426.988 5.502 30 1 IKEF CCCCCCCS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532567 OSJYRHXKEQHBAI-VWLOTQADSA-N 440.605 6.016 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587733792 PMHLLGDDUPLLQJ-WHEQGISXSA-N 429.333 5.046 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(CC#N)s2)N1 587850112 XDDQTWCBHLRBMN-JLCFBVMHSA-N 441.369 5.542 30 1 IKEF C=CCc1cccc2nc(CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CC)[nH]c12 587959600 MHWXDXYSKUIBKK-BMLVTMFSSA-N 442.691 9.146 30 1 IKEF CC(C)(C)[C@@]1([C@@H](C#N)C(=S)Nc2ccccc2)NCCc2cc(-c3ccccc3)ccc21 962667354 LNUNRJPBIAOZFH-LBNVMWSVSA-N 439.628 6.320 30 1 IKEF C=C([C@@H](C)CC)[C@@H](C)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356454516 OERZNDZNQUPHIT-PRNXOAAMSA-N 426.729 8.191 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3C(=O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CC[C@]12O 2356532705 UUNSVTLYXUARLO-ZTYKQUBFSA-N 442.684 6.239 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356626378 VWQAUBJBEMSAFZ-UHMKQHQISA-N 440.672 5.351 30 1 IKEF C=C(C)[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]4(C)[C@H]3CC[C@]2(C)C1 2356666786 PKGKOZOYXQMJNG-GEGJKVETSA-N 426.729 8.025 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356755338 BHAJTNJZYVSPOE-GEYGCQAVSA-N 430.673 5.641 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C(=CC(=O)O[C@@]3(C)CCC=CC3=O)C(=O)CC[C@]21C 2356759878 HHOHGMGBNVADCJ-CIJNSCOYSA-N 440.624 6.014 30 1 IKEF C=C(C)[C@@H](C)CCC(=CCCC(C)=CCC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O 2356845428 OEUDPCGHZKEEJL-KMRXNPHXSA-N 438.608 7.375 30 1 IKEF CC(C)=CC/C=C(\C)CCC/C(C)=C/CCS[C@H](C)CC/C=C(\C)CC[C@@H]1OC1(C)C 28968422 KNGDYJYYPHKNQJ-WPTYELMTSA-N 446.785 9.602 30 1 IKEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(F)C(F)F)cc1F 31500110 SDSFABVXJWUJDT-UHFFFAOYSA-N 426.313 5.016 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 40878008 LJBIXHWCFRRBCN-IHIDZKKCSA-N 442.728 7.306 30 1 IKEF in-vitro CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OCC(=O)O 43938996 ATUIJHVFDULDBI-UHFFFAOYSA-N 437.577 5.663 30 1 IKEF CCCCCCCN1CC[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc23)[C@H](CC)C1 49605699 RJDCZZMMKWWTHF-RTWAWAEBSA-N 425.617 5.891 30 1 IKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)C4CCCC4)C=N3)c2)[o+]1 85624435 KGZCIJWJDRXZRE-OAQYLSRUSA-O 448.627 7.251 30 1 IKEF biogenic,in-vitro C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1/C=C(/C)c1cc2cc(OC)c(OC)cc2o1 85996916 USCYBQBTVKJJMP-GNJWOECRSA-N 434.488 5.882 30 1 IKEF O=C1CCCCCCCCCC[C@@]2(CCCN1)N=N/C(=N/c1ccc(Cl)cc1)S2 103202279 RGQHPTBFXHSNIL-CKVBZJJFSA-N 435.037 7.034 30 1 IKEF CCC(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103202336 ASYRZSGHKLYYDW-UHFFFAOYSA-N 435.627 5.372 30 1 IKEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 103993173 JKTOTGBETHGASD-YWDBVWQESA-N 425.525 5.261 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)cc1 216274446 QXSUSEXOBXXOBO-FMQUCBEESA-N 444.700 8.990 30 1 IKEF Cc1ccc(-c2nn(-c3ccc(Br)cc3)cc2/C=C/C(=O)c2ccccc2)cc1 299855872 BUDXDWMSKLFVME-LFIBNONCSA-N 443.344 6.506 30 1 IKEF CCCCCCCCc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586991185 LSBYTPVBVRMNQI-UHFFFAOYSA-N 435.567 7.722 30 1 IKEF Nc1ccc(-c2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c3c2)cc1N 587090546 YBKRYOVBGQUZBO-UHFFFAOYSA-N 442.285 5.319 30 1 IKEF C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333538 WHGUVQPZQAMHCE-GOEBONIOSA-N 440.286 5.482 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C#N)c2ccc(Br)cc2)N1 587677637 IJZDJRMDWIGIMK-TZOQJCELSA-N 438.138 5.233 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Br)cc2)N1 587679191 LKNSLKOITUTASH-ZMZPIMSZSA-N 438.138 5.042 30 1 IKEF COC(=O)c1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2c(F)c1Nc1ccccc1 587966052 RHWGVOODOORXSR-SEYXRHQNSA-N 429.451 5.437 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCCCC(=O)O)C1CCCCC1 963196821 RMYJTGOEOHPLRA-YTMVLYRLSA-N 444.619 6.620 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCCC1OCC(C)(C)CO1)c1ccc(C#N)cc1 963237722 ZCQFGUOVYQUREH-ZTOMLWHTSA-N 446.635 6.028 30 1 IKEF O=C1/C(=C/c2ccc(F)cc2)CN(C(=S)Nc2ccccc2)C/C1=C\c1ccc(F)cc1 1857547497 PWOILKRHWJDLJR-OZNQKUEASA-N 446.522 5.714 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356303529 XTCFYHGQQPCUJI-HMCNUWMGSA-N 444.744 7.386 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@@H](O)C[C@@]213 2356331868 SQAJVCGWBQZBLM-VHYBNMORSA-N 442.640 5.473 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@]21C 2356417297 XBRFAHRUYQHJIX-WENIPFDZSA-N 442.728 6.996 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C 2356555368 SCNVZHXBWGDYGK-IFZBCIRBSA-N 440.712 7.514 30 1 IKEF CCS/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)C(C)C 28647284 LLXNVLSNLHZBPT-LHLOQNFPSA-N 435.496 5.166 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O 29403372 LMTPGROHJVJZQF-XXCUORSTSA-N 448.600 5.509 30 1 IKEF C/C=C(/C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 38150896 HZOTXNIDOKRKQY-XNJYIFOESA-N 440.672 5.146 30 1 IKEF CCCCCCCCCCCC(=O)N(C)CCCNc1ccnc2cc(Cl)ccc12 49775386 MBHRQHNWHFOTGT-UHFFFAOYSA-N 432.052 7.070 30 1 IKEF N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@H]4CC[C@H]5CCCC[C@@H]5C4)cc3)nc2c1 66112530 RNDUTQGBXOLVIB-UZKOGDIHSA-N 429.520 5.680 30 1 IKEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 86031443 AVJMTAKTBATOTJ-IIYZXGKISA-N 438.696 7.722 30 1 IKEF in-man C=CCc1ccc(OCCCCCCCCCOc2cccc3ccc(C)nc23)c(OC)c1 103221135 GPUSFHPJVDQPNE-UHFFFAOYSA-N 447.619 7.469 30 1 IKEF CC[C@@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119244222 UKMCCFHULJHJNS-LEBJLMSASA-N 426.685 6.980 30 1 IKEF in-man CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C 140168353 GUCCFXKAFOIGKY-UMNWJQNBSA-N 442.640 5.927 30 1 IKEF C=C1[C@@H]2[C@@H](/C(=C/C)C(=O)[C@@H]2OC(=O)/C=C(/C)CC)[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 257454214 JIHQHYGTRUPAHN-OIEOBMLMSA-N 442.596 5.516 30 1 IKEF endogenous,in-man C=CCc1c(/C=C/[C@H]2C(C)=CCCC2(C)C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099204 CSTSKYSMVUXIAN-OSBDDZKNSA-N 433.595 7.879 30 1 IKEF C=CCOc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc(O)c(CCC)c3O2)c(O)c1 587478543 KABYBQHMOQGDDK-MHZLTWQESA-N 430.500 5.524 30 1 IKEF Cn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)cn1 587625492 DAMBQJMDUVYJSX-UHFFFAOYSA-N 429.242 5.351 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(Br)cc4)c3C)c(C#N)c2c1 587639112 NIWPNFGIFADRPN-HNNXBMFYSA-N 446.392 7.390 30 1 IKEF N#CC[C@@]1(c2ccc(Cl)cc2F)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963817176 LCDYMMYLNRJMCS-SANMLTNESA-N 445.925 5.842 30 1 IKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccc(Cl)c(Cl)c2)cc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biogenic Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccc(Cl)cc1)c1ccc(N(C)C)cc1 18179440 CYZUKIJJEHHLMN-GDQUCBNOSA-N 444.926 5.418 30 1 IKEF C#CCN1CC[C@H]2[C@H](C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 34778453 CXODDMPTSZWDLX-YGOYIFOWSA-N 435.583 5.867 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2nc(C)cc(N)c2c1 43285182 DNTHKROTTQVHAS-UHFFFAOYSA-N 439.688 8.325 30 1 IKEF CCCCCCCCCCCCOC[C@@H](CN)OCCCCCCCCCCCC 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c1ccc(/C=C2\CCC/C(=C\c3ccc(OCC=C)c(OC)c3)C2=O)cc1OC 40916981 NWFZRGXSOMIXIT-LKNRODPVSA-N 446.543 6.053 30 1 IKEF CCCCCCCCCCCCCC[C@H](CNCC(=O)OCC)NC(=O)OC(C)(C)C 44265409 KSYTXIPCXZXMFZ-JOCHJYFZSA-N 442.685 6.124 30 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COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)cc3OCc3ccccc3)C2)cc1OC 36388322 YJIUNOJGMCDFTB-HXUWFJFHSA-N 432.491 5.952 30 3 IKEF C=CC[C@]1(C#N)C(=S)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(Br)cc1 1227880 RPRSTKMYIGGFAN-WIYYLYMNSA-N 429.383 6.033 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)OCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 40670442 SXHIRHLCQJAJIA-DJPTYJSASA-N 432.645 5.084 30 1 IKEF CCCCCCCCCCCCNc1ccc(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 64540021 ARNOEAIEFJBNJV-SXOMAYOGSA-N 440.071 8.659 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@]23C)C[C@H](O)C[C@@H]1O 83923451 JJWHREWZPKIMHU-MQKBYOSCSA-N 430.673 6.095 30 1 IKEF in-vitro C[C@H](NS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc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c2nc(C)c(C)cc21)=N/O[C@H](C)CN1CCCc2nc(C)c(C)cc21 195436098 LMNOKOKSRGEJLQ-BFDAQVDISA-N 449.643 5.087 30 1 IKEF CC1=C2C=C[C@]3(C)C(=CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)C1=O 200698869 LOQUYCNWTOCMPN-MNCHQJGTSA-N 448.603 5.991 30 1 IKEF C/C=C(/C)C(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C 238739710 MRGMMQWYCIJEHI-MWAVPZJWSA-N 426.509 5.185 30 1 IKEF C=C(C)C[C@@H](O)/C=C(\C)CCC[C@H](C)CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C 238759407 BDDPATXVSPBOGZ-ZMDRZMGUSA-N 428.745 9.656 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)cc2Cl)N1 587692268 GMBPMLOMWVZTHH-XTZNXHDOSA-N 428.132 5.586 30 1 IKEF CC1=C(C/C=C(\C)CC/C=C(\C)Cc2c(C)cc(C)cc2C)C(=O)c2ccccc2C1=O 1772630772 RMCXMLDYQBTOQX-XNXVHQMYSA-N 426.600 7.613 30 1 IKEF CCCCCCCCN(CCC(=O)NC1CCCCC1)CCC(=O)NC1CCCCC1 1857551941 ZNIPXROVCDKKFB-UHFFFAOYSA-N 435.697 5.327 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc2)cc1 1857629052 XQQVGSAHESMRHN-OVCLIPMQSA-N 430.891 5.978 30 1 IKEF CCCCCCS[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857634089 CCBHMGPVUFICRX-SJEMJRECSA-N 446.613 6.341 30 1 IKEF N#Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Oc1ccc(Cl)cc1 1911576292 JVECJRGJDZDGTB-UHFFFAOYSA-N 433.678 6.269 30 1 IKEF C=C(C)[C@H](C)CCC(=CCCC(C)=CCC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O 2356845429 OEUDPCGHZKEEJL-LYZGTLIUSA-N 438.608 7.375 30 1 IKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 6036288 PGGIMLIQOHYFIS-SSCZXFMSSA-N 440.712 7.658 30 1 IKEF endogenous,in-man C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 39181871 PSWKLSOBPNHZSY-VGQXNANHSA-N 430.673 5.951 30 1 IKEF C/C(=N/OC(=O)c1ccccc1)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 40723503 JBGBGBNLTOVQIX-DIBXZPPDSA-N 445.588 5.822 30 1 IKEF N#Cc1cccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)c1 45334487 MYDSZUFFIOMRTO-UHFFFAOYSA-N 447.473 6.552 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CCO)CCCC)C[C@H]1O 58568499 YCUJKCRUXHIWHW-AGPXJEMRSA-N 430.673 5.952 30 1 IKEF C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1OC 71340683 AGFFJVKJDNJCRQ-IZPAUZPXSA-N 431.326 5.748 30 1 IKEF Cc1cc(S(=O)(=O)N/N=C\c2ccc(C(F)(F)F)cc2)c2c(C)ccc(C(C)C)cc1-2 72124441 MODJDTUXVHYLAO-WKIKZPBSSA-N 448.510 5.863 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CCN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C 85597660 XIGYEZWEXFIEDA-COGLJFBHSA-N 425.701 7.380 30 1 IKEF CC(C)CCCC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 169359265 GYHIFUWFMXPMSO-JRNLVMOLSA-N 430.629 5.488 30 1 IKEF C#C[C@@H](O)/C=C\CCCCCCCCC/C=C\CCCCCCCCC/C=C\[C@H](O)C#C 238789230 XFALGIQXDHGEPT-XTTBWIQZSA-N 440.712 7.665 30 1 IKEF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587113907 OORBKAKXJQHTAB-LBPRGKRZSA-N 441.297 5.862 30 1 IKEF COc1cc2c3c(c1)OC1(CCC(C#N)(c4ccc(Cl)c(Cl)c4)CC1)[C@@H](C2)C3=O 587417200 ANWJCMZJZCBLFL-BPURVQTLSA-N 428.315 5.524 30 1 IKEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)[nH]c12 587624827 UTDTZHFCCAXQRS-UHFFFAOYSA-N 425.866 6.677 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587640192 FXQQQKDRMHZINO-ZETCQYMHSA-N 437.277 6.716 30 1 IKEF COc1cc(/C=C2\CCc3c(cc4cccn4c3C(=O)c3ccccc3)C2=O)cc(OC)c1 1857772464 XYVWUZOMNLXMID-DEDYPNTBSA-N 437.495 5.400 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@@]12C 2356386559 MXYLDIMUQWJSEO-OVGTVHMWSA-N 442.728 7.594 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C2=CC[C@@H](O)CC2)cn(O)c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c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1C(F)(F)F 145650934 WJFJDPAJTWSSPX-UHFFFAOYSA-N 431.254 5.270 30 3 IKEF CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1 14140980 LXXPVFWDVXTYTB-URAOTHONSA-N 444.549 7.086 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCOC[C@@H](O)COCCC[N+](C)(C)C 43322315 GVKQIFSKFURTGJ-HHHXNRCGSA-N 444.765 6.738 30 1 IKEF CCCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C 66259892 DUUXCCPQNNWALD-UHFFFAOYSA-N 428.527 5.567 30 1 IKEF Cc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3ncncc3C2=O)cc1C 73223740 LJCQGZNXZWOORC-UHFFFAOYSA-N 432.570 5.885 30 1 IKEF CCC(=O)OCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C 118933991 IYRCKWKZCNZKJU-KZGQBVGISA-N 430.560 5.161 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1cccc(C#N)c1)c1ccc(C2OCCO2)s1 963230827 AYQULHQNVLKEJC-UZTOHYMASA-N 444.600 5.614 30 1 IKEF COc1cc(NCc2cc3cc(Cl)cc(OCc4ccccn4)c3nc2O)ccc1C#N 1857574844 ARZTYPQTGCGOHE-UHFFFAOYSA-N 446.894 5.060 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](C)C(C)(C)[C@H]1CC3)C(C)C 2356608896 KBHVSNYZPRMDBJ-HNIZJARYSA-N 438.784 10.000 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356679575 XRTGGEDZRXMTSN-RWDIDPHSSA-N 440.712 7.204 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29238321 WKTIGYIYJKESCJ-KJFVETQGSA-N 430.673 6.095 30 1 IKEF C#CCN1CC[C@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 34778451 CXODDMPTSZWDLX-IGKWTDBASA-N 435.583 5.867 30 1 IKEF CC(C)=C[C@H](O)C(=O)/C(C)=C/CC/C(C)=C/CC[C@](C)(O)CCc1cc(O)cc(C)c1O 42890890 BVUCFQIGMWEXII-XYKLGCIPSA-N 444.612 5.439 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCNCc1c(OC)cc(OC)cc1OC 44118619 FUBMHSGROZOSSM-SEYXRHQNSA-N 447.704 7.840 30 1 IKEF CO/N=C(\C)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1 45336625 HSFXVGVYGQJRGL-URYLQBCASA-N 428.448 6.020 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 85587775 MKMLAQLNFVFNRK-JLGDOIFISA-N 442.728 7.738 30 1 IKEF endogenous,in-man C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2C(F)(F)F)C1 89464582 PHGKHKLVMARJOV-OAHLLOKOSA-N 442.275 5.055 30 1 IKEF COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 96934180 WUYKMZUCMIXFGX-UUILKARUSA-N 436.851 5.405 30 1 IKEF CCCC1=C(O)c2c(oc(-c3cccc4ccccc34)cc2=O)C(CCC)(CCC)C1=O 102808329 GPHPIDWODUHGPB-UHFFFAOYSA-N 430.544 6.950 30 1 IKEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](CC[C@@]3(O)/C=C/I)[C@@H]12 253637215 ZYZDMAJYGAZXEO-PAOLRVEQSA-N 440.365 5.054 30 1 IKEF C=C(C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255257905 PBSKXBAFBYXXSM-LCQRONFWSA-N 428.701 6.750 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 257384524 BEEARZYDKRRUMX-GKRBGEJHSA-N 440.756 8.581 30 1 IKEF endogenous,in-man COc1ccc([C@H](C#N)[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1 587547527 TZUQGDGBKCNDTF-UQJUWTFNSA-N 435.863 5.082 30 1 IKEF CCN(CCC#N)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587569766 HHGDUUOZYUSBPD-OZXSUGGESA-N 428.488 5.144 30 1 IKEF Cc1nn(C)cc1C(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626073 QGLNYDQTAHMXOK-UHFFFAOYSA-N 443.269 5.497 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Oc2ccccc2C#N)N1 587735370 WBMMDWUSIUJNGG-FATZIPQQSA-N 437.312 5.876 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(C(C)(C)C)=CC(=O)C=C2C(C)(C)C 587824637 XZQIWVPVPZXSEF-CYBMUJFWSA-N 434.393 5.845 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cccc(C#N)c2[nH]1 587958103 AIQHNBNUVKRJDW-RCHUDCCISA-N 427.636 8.289 30 1 IKEF Cc1cc([C@]2(CC#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C(F)(F)F)o1 963190347 MUKUNYMISALIHY-VWNXMTODSA-N 435.449 5.887 30 1 IKEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772630177 CFAKUIBQESBCAE-DXKVNVLRSA-N 430.636 6.184 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4F)nc3c2)cc1 1911579823 QNVROFSSPBOANH-FQEVSTJZSA-N 428.463 5.301 30 1 IKEF CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2cc(CC)c(O)cc2c1 2356368799 ADSSDMONYZWXDO-RUZDIDTESA-N 446.587 6.854 30 1 IKEF C=C(C)[C@@H]1C[C@]2(C)[C@H](CC[C@H](OC(=O)C=CC=C(C)C=CCCCCC)[C@@H]2C)C(=O)[C@@H]1O 2356599611 GRKMYOFGMGYHPG-RSMFVLLZSA-N 442.640 6.116 30 1 IKEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C(C)=CC)[C@H]2C)[C@H](OC(=O)C=C(C)CC)C1=O 2356650751 QHZDVWIQIIDNDG-CFVWLHDBSA-N 430.585 5.350 30 1 IKEF CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 28464086 CBRSQISSOYDHQA-CPDMBHLJSA-N 431.620 5.486 30 1 IKEF CCCCCCCCCCCCCC[C@@H](CN(CC)CC)NC(=O)CCCC(=O)O 43426925 REGJGSRWCDYHLS-QHCPKHFHSA-N 426.686 6.159 30 1 IKEF C#CCNc1nc2cc(C)c(C)cc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 45367120 OTQXEUJGYKHIMM-UHFFFAOYSA-N 445.607 5.882 30 1 IKEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)N(c1ccccc1)c1ccccc1 68573643 JSWOGPPXDKRGHY-UHFFFAOYSA-N 430.270 5.960 30 1 IKEF biogenic C=CC[N+](C)(C)CC(C)(C)CNC(=O)CCCCCCCCCCCCCCCCC 96906265 ZNNUVKPSMHFAKF-UHFFFAOYSA-O 437.777 7.653 30 1 IKEF O=[N+]([O-])c1cc(C(F)(F)F)c(F)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl 98081897 VRHAVHAMGANCQI-UHFFFAOYSA-N 448.638 5.472 30 1 IKEF C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C 103248342 KVRTXVQQTAWRKG-UHFFFAOYSA-N 431.624 5.525 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](c4ccccc4)C2)[C@]13C(=O)O 138249158 CYJISELXMMZBFJ-MZIOODGYSA-N 447.575 5.429 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@@H]1[C@H](O)C[C@]1(C)[C@H]2CC[C@H]2[C@@]3(C)CC[C@@H](C(=C)C)[C@@H]3CC[C@]21C 255268106 SSBVUUVGCIMTCL-GHGGGJLUSA-N 426.685 6.526 30 1 IKEF N#CC[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557971 UIFRHQJQUALIEC-DENIHFKCSA-N 441.361 5.062 30 1 IKEF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccccc1F 587625263 DVMSHPYLHBFVFF-UHFFFAOYSA-N 433.279 5.362 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Cl)cc2Cl)N1 587692267 GMBPMLOMWVZTHH-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SCc2ccccc2)cc1 587897212 UWRXEVIWZOFLKP-UHFFFAOYSA-N 440.395 5.996 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCC21SCCS1 587898105 CINWZDWRAHEFPR-UHFFFAOYSA-N 448.440 5.283 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C(C)(C)C)c2[nH]1 587964596 DQQSGNLJJDSZME-NVFMYAGSSA-N 448.695 7.797 30 1 IKEF C=C1Nn2c(nc(C(C)C)c2[C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)S1 963191809 IGXJKIMLMMUFEG-GMAHTHKFSA-N 427.577 5.339 30 1 IKEF CC1(C)OB(CCC[C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)OC1(C)C 963192086 IPAGLWLWYPQDDE-SQHAQQRYSA-N 430.401 5.897 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccccc1C#N)c1ccccc1CN1CC=CC1 963241511 MSTYAXFGZOXHIL-XJFCNFDWSA-N 447.626 5.879 30 1 IKEF CC1=C2C[C@@]34CC[C@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@]12C=C[C@H]4[N@]3C[C@@]31CC[C@H]2CCCO 2356380476 HXGBGPLEVOVHQM-GLBRBLFCSA-N 431.664 5.868 30 1 IKEF CC(C)=C1CC=C([C@@H]2CC[C@]3(C)[C@@H]2CC[C@H]2C4=C(CC[C@]23C)C(C)(C)[C@H]2CC[C@H]4O2)C1=O 2356395464 PYGRZYXAMLFMOS-YDHGBFDASA-N 434.664 7.349 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356694783 IGSHUKWRIPUVMM-ZFGJRPSSSA-N 440.756 8.415 30 1 IKEF C[C@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356738890 HVNFHQIJHBQZCB-TYUPANKCSA-N 440.712 7.588 30 1 IKEF C=CC[C@H]1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493629 MIPUTBSSNQTOCB-QGZVFWFLSA-N 426.354 6.742 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](C=C(C)C)C[C@@]23C)[C@H]1Cc1c(O)c(C)c(C)oc1=O 14718370 SXNPXUJAUIINIU-BNVFNJBESA-N 426.597 6.017 30 1 IKEF biogenic CCCCCCCCCCCCCCCCC/C=C1\C[C@](CO)(COC(C)=O)OC1=O 34800503 UJNFHGBIBLDGSH-WRBNUTISSA-N 438.649 6.415 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40423912 OMIPUCUDSDHBNM-FUAAEJBOSA-N 442.684 6.699 30 1 IKEF CCCCCCCCCCCCCC[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O 43439817 NOPDQVVVHKHWLB-FQEVSTJZSA-N 442.684 5.036 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)N2CCCCC2)cc1 43706023 JVYCZSFVYFKBJP-UHFFFAOYSA-N 428.705 8.206 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[S@@](=O)C[C@@H]1O 59789371 WOGXXUYWQKFSGA-PQBIIYPBSA-N 434.686 5.312 30 1 IKEF C=CC/C=C\Cc1csc(C(C)(C)[C@@H](C/C=C\C(=C)CCNC(=O)OC)OC(C)=O)n1 64510444 RGZOULIXSMVNPH-NONRIIMLSA-N 446.613 5.276 30 1 IKEF C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C 101910002 CECZLHJZSYFSLY-GHZVEZLISA-N 448.603 5.526 30 1 IKEF N#CC(CCCN1CCC(N2CCc3ccccc32)CC1)(c1ccccc1)c1ccccc1 114817144 GMJOFBMSAXYXMU-UHFFFAOYSA-N 435.615 5.804 30 1 IKEF C[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 195278232 SKMMAHRIKRAUSX-ONKWAWBASA-N 439.386 6.978 30 1 IKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341227 WUNSLLBGWNHARV-LMSSTIIKSA-N 449.481 6.344 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)cc1C 587626253 RYWVEPCDMFDYSR-UHFFFAOYSA-N 435.314 6.937 30 1 IKEF CCCCCCCCNC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658054 JEZHIGBFWJUZLF-UHFFFAOYSA-N 429.536 5.425 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1 587883266 DECOYYZFONMBGL-UHFFFAOYSA-N 438.310 5.069 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(-c2nnc(Br)s2)ccc1OC 587921031 SLPGWVBOQWZZTK-UHFFFAOYSA-N 435.730 5.038 30 1 IKEF COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3ccc(Cl)c(C(F)(F)F)c3)no2)cc1 1772593817 JCPHYYUPJLRFDS-WPWMEQJKSA-N 448.788 5.197 30 1 IKEF CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(NCCCN)cc2)C1=O 1857592751 HDQBSEYFDVMERK-UHFFFAOYSA-N 443.595 5.145 30 1 IKEF COc1cccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)cc2OC)c1 1857772359 LGMKVBYESKRTOY-GCHFJXRNSA-N 440.499 5.323 30 1 IKEF CCCCCCCCC=CCCCCCCCCNC(=O)NCc1cccc(OC)c1 2356335869 FWPHMCBZOHPJSY-UHFFFAOYSA-N 430.677 7.532 30 1 IKEF C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356394455 AAXMYXKQQLLBQO-ZFELKBAWSA-N 442.728 7.380 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@](C)(C=O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356537001 HCOOTBJPHHNRCV-CAPTXDFQSA-N 428.701 7.204 30 1 IKEF C=C1C=C2[C@]3(C)[C@@H](CC=C[C@]34[C@@H]1C4(C)C)CC[C@@]21CC[C@H](C[C@H](CO)Cc2cc[nH]c2)C1 2356771367 WFXLZPBOMKBMSB-NVVREKFESA-N 431.664 6.857 30 1 IKEF COc1ccc([C@](C#N)(CCCN(C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 13556929 CJMMUKHWNFMHEW-MRTWRDBHSA-N 438.656 6.050 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1Oc2c(cc(O)c(C)c2C)C(=O)/C1=N\O 27629881 BRQWEJAEOVHDFJ-ITEDQBNRSA-N 439.596 6.982 30 1 IKEF N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(Br)ccc2O)[nH]c1=O 28821559 OZBHFRZALVOEJM-UHFFFAOYSA-N 436.092 5.355 30 1 IKEF CCCCCCCCCCC(C)(C)C(=O)Nc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(C)C2 36349355 VTJXSPJPNGQWDN-UHFFFAOYSA-N 446.632 7.421 30 1 IKEF C1=C(CS/C(=N\C2CCCCC2)NC23CC4CC(CC(C4)C2)C3)N2CCN=C2S1 49567453 SUMQRSOWPMBGQJ-UHFFFAOYSA-N 430.687 5.227 30 1 IKEF Cc1ccc(/C(=N/O)NCc2c(F)cccc2F)c(OCc2ccc(C(C)C)cc2)n1 72102032 SPHSHERBBHJVPY-UHFFFAOYSA-N 425.479 5.296 30 1 IKEF C[C@@H](CS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 95575076 MXRNEBGFCGOTKX-VEMGOHLESA-N 429.541 5.873 30 1 IKEF Cc1ccc(-c2ccccc2[C@@H]2[C@H](C#N)N(c3ncc(-c4ccccc4)s3)[C@H]2CO)cc1 95872048 LFJUFKOYHMRACT-KYPHJKQUSA-N 437.568 5.642 30 1 IKEF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(O)=C(c2ccc(C(C)(C)C)cc2)C1=O 101006478 CJGUCDAJXNQYMG-MHZLTWQESA-N 435.564 5.096 30 1 IKEF CCCCCCCCCC[N+](C)(C)CCCCC[N+](C)(C)CCCCCCCCCC 196739098 XHRPWXVHNJFPSG-UHFFFAOYSA-N 440.845 8.591 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 255262378 RHQVURMSSJFKAS-DVYNGFFPSA-N 442.772 8.661 30 1 IKEF FC(F)(F)c1ccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(C(F)(F)F)c1 587094613 DVYIVJDPIWXHFC-UHFFFAOYSA-N 434.649 5.681 30 1 IKEF C=CCc1c(-c2ccc(Br)cc2)nc2cccc3c2c1-c1ccccc1C3=O 587102832 ZGRYWZILGQDTOX-UHFFFAOYSA-N 426.313 6.604 30 1 IKEF CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587228249 KVOKEVDSDSYCPJ-UHFFFAOYSA-N 448.327 5.754 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2c(C(F)(F)F)c(-c3c[nH]c4ccccc34)[nH]c2c1 587626677 YXUPXOXPSNTKAJ-UHFFFAOYSA-N 436.277 7.373 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)c(OC(F)(F)F)c1 587915712 ZEFQNUJQGLXRJO-UHFFFAOYSA-N 440.042 6.063 30 1 IKEF COc1ccc(-c2cccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2C)c(OC)c1 587929022 JYWYRDMCDISAJI-UHFFFAOYSA-N 437.421 6.113 30 1 IKEF C#Cc1cccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O)[C@@H]3c3ccccc3)cccc12 1857654340 FUPGSWJNOVXUBI-LJWNLINESA-N 446.502 5.625 30 1 IKEF C=CCc1ccc(OCc2ccc(Cl)cc2Cl)c(-c2ccc(O)c(CC=C)c2)c1 1911585947 DMMJGGQBXJXIHN-UHFFFAOYSA-N 425.355 7.402 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356482607 PFRGGOIBYLYVKM-UHSHUVAXSA-N 440.712 7.204 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C\CC#CCCCCCCCC[C@@H](O)C#C 6004425 JXQKKFJMXWVGJQ-OCGUMUPZSA-N 434.664 6.335 30 1 IKEF N#Cc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@H]2c2cccs2)c1 9433572 WKZANDWYWAODKM-ZEQRLZLVSA-N 441.556 5.482 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC 86046403 JUVNAIJBSRSODF-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@]4(C)CC[C@@](C)(CO)C[C@H]4[C@]3(C)CC[C@@]21C 95486201 GYUVZGGERRSPQY-PKRYXMRBSA-N 436.636 6.605 30 1 IKEF biogenic,in-vitro C/C(O)=N\c1ccc([C@H]2Nc3ccccc3N=C3C[C@H](c4ccc(C)cc4)CC(O)=C32)cc1 103932776 YSNVOYFGUUCFLV-RBTNQOKQSA-N 437.543 7.232 30 1 IKEF Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OC[C@H]1[C@@H]3C2=C(CCCC2=O)OC1(C)C 169330923 WDBSKAGCGPZEBN-FDDCHVKYSA-N 442.511 5.677 30 1 IKEF O=C1C(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)[C@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCCC1 169345547 WQUQXOIFGHSXAC-LATDSGLCSA-N 438.398 6.368 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255227614 LQGIBUSCGSTCBO-QYTXEELTSA-N 438.696 7.556 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 257418154 FPGXQODNUNHTTC-VDOCECEISA-N 426.729 8.191 30 1 IKEF endogenous,in-man CCCCCCCCOc1cc2[nH]c(-c3ccc(N(C)C)cn3)nc2cc1Br 587194615 KFGQZVIFKTZENH-UHFFFAOYSA-N 445.405 6.193 30 1 IKEF N#CC[C@]1(c2cc3cc(Br)ccc3o2)CC(=O)c2ccc3c(c2O1)CCCC3 587495437 DDVJAIUNRIIYGB-HSZRJFAPSA-N 436.305 5.848 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573545 ZNQZQWJEWLBZEW-QURRFSBHSA-N 425.484 5.590 30 1 IKEF COc1ccc([C@H](C#N)[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1 587698962 WKTWYLPAHKCMJU-SZELWCTASA-N 437.740 5.307 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C#N)c2cccc(C(F)(F)F)c2)N1 587710733 DLZOQWZLUBIRCC-RHXQLXPWSA-N 427.239 5.490 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Br)s2)N1 587845361 DWAWOXMIKPIGLN-ABKXIKBNSA-N 444.167 5.104 30 1 IKEF CCCCCCCCCCCCCCC[C@@]1(CC)c2ccccc2C[C@H](C)N1CCC 963242372 PMBSNZBJYSIMGD-FIBWVYCGSA-N 427.761 9.430 30 1 IKEF O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3Cl)nn1)c1c(ccc3ccccc13)O2 1857746340 DEOHYADXXHCULX-XMMPIXPASA-N 427.891 5.605 30 1 IKEF CC(C)C[C@@H]1C2=C(Oc3c(C(=O)C4CCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857766352 IEKDHTFVMGEWQF-AWEZNQCLSA-N 440.536 5.061 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356303539 XTCFYHGQQPCUJI-RGWAMVGESA-N 444.744 7.386 30 1 IKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)C3=CC[C@@]4(C)CC[C@](C)(C=O)C[C@@H]4[C@@]3(C)CC[C@H]12 2356420550 FRJNLOYQCMSRFK-AZLHFIQLSA-N 438.696 7.556 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356598185 HUNLTIZKNQDZEI-CNJIJGPKSA-N 426.729 8.025 30 1 IKEF Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N 13151870 BGAVJZLWCJRXEB-OAQYLSRUSA-N 445.935 5.046 30 3 IKEF Cc1ccc(OC[C@@H]2O[C@H](C#N)[C@H](Oc3ccc(C)cc3)[C@H]2Oc2ccc(C)cc2)cc1 1650721 UCMVEHZZLCIDFM-WKAQUBQDSA-N 429.516 5.177 30 1 IKEF C#C[C@@H](O)/C=C\CCCCCCCCC/C=C/CCCCCCCCC/C=C\[C@H](O)C#C 5888966 XFALGIQXDHGEPT-CVHFPORISA-N 440.712 7.665 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 8951522 IILSQOJEJVUUOI-NRFANRHFSA-N 425.912 5.292 30 1 IKEF Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2nc3ccccc3s2)c1C#N 9390683 AQCZDQDBEKZZEA-UHFFFAOYSA-N 433.514 5.110 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 28646949 HUNLTIZKNQDZEI-JXXYSSPJSA-N 426.729 8.025 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 43911055 PJSHSKXILRPWDM-OVCPKILFSA-N 448.644 6.066 30 1 IKEF investigational CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)c(OC)c2)N1 44086961 PTULDGLHWZOHCF-GBXCKJPGSA-N 436.662 5.445 30 1 IKEF Cc1ccc(CS/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1 64485592 WZOJMJCNJLNXSM-LPYMAVHISA-N 441.911 6.853 30 1 IKEF Cc1ccccc1C(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)c1 84740920 ASIMAKQUQPLQFA-BMRADRMJSA-N 444.534 6.788 30 1 IKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 103970652 KIXZVWJIMROFBB-CLHLWJIGSA-N 447.478 6.142 30 1 IKEF N#C[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(CCc4ccccc4)nc23)C1 169312993 ZVFNLGGYPLOHMC-IBGZPJMESA-N 425.511 5.289 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C(\COC(C)=O)[C@@H](COC(C)=O)OC(C)=O 169369128 JBGPFGGWRXAJQC-AOVXZERISA-N 448.600 5.160 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 238767387 GESZMTVZGWZBPW-YWVZCUCNSA-N 442.728 7.306 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253636937 XEEOFGDMYYXUMT-UOSZZINLSA-N 425.613 5.012 30 1 IKEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)/C=C/I)[C@H]12 254150377 ZYZDMAJYGAZXEO-VJAOTWSHSA-N 440.365 5.054 30 1 IKEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)/C=C/I)[C@@H]12 254150383 ZYZDMAJYGAZXEO-ZQPAXOOASA-N 440.365 5.054 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(N[C@@H](CC(C)C)C(=O)O)=CC1=O 473149707 KFDPNWRDMHMPJZ-QEYUPLDESA-N 441.612 5.226 30 1 IKEF Cc1cc2c(Br)ccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2o1 587003857 NOWJXQPZZWVCEW-UHFFFAOYSA-N 431.087 5.681 30 1 IKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3ccccc3C#N)c(OC)c1)CC2=O 587468857 KPLSXPZVHCWJER-RUZDIDTESA-N 443.499 5.510 30 1 IKEF O=C(c1c(-c2cccs2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625726 JRLGDAWOHIIOJF-UHFFFAOYSA-N 431.279 6.679 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccc(F)cc2)cc1 587626729 WUVHFUCNXCJRGH-UHFFFAOYSA-N 437.358 7.987 30 1 IKEF CCC[C@@H](C)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1[C@H](C)CCC 1772628546 MWOULNIIYMWLID-TZZXXVDCSA-N 430.596 6.807 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5[C@@H](C)C[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356341668 UJLLXPNRQAMAKT-HVGFYZRZSA-N 426.729 7.881 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 2356657579 MEIJIKXWOMTKCH-GNDFPHNYSA-N 428.657 5.657 30 1 IKEF C=C(C)[C@@H](O)CCC(C)=C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356679393 SINJQHVBOHLSEI-SOHIRCJKSA-N 440.712 7.204 30 1 IKEF CCCC=CC=C(Br)[C@H](O)CCCCCCC=CC#CC#CCCC(=O)O 2356807624 XXUJYJWCXFFFQT-JOCHJYFZSA-N 435.402 5.751 30 1 IKEF CC1=N[C@@H]2C=CC(Cl)=C[C@H]2C(c2ccccc2)=C1C(=O)/C=C/c1nc2ccccc2[nH]1 9354528 VQRBIOLKSYLJKQ-CUVMAEJSSA-N 425.919 5.751 30 1 IKEF Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 13305124 UMEWCIAJSNIUJY-HNVPCBRESA-N 449.615 5.357 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)OCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29249712 SXHIRHLCQJAJIA-VUYVZEONSA-N 432.645 5.084 30 1 IKEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(Cl)c(Cl)c1 29489473 RWBCBBBWDYTZHQ-KRWDZBQOSA-N 437.421 5.916 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1 33953860 IJNDMZIDDKVXHR-PDGVZUSRSA-N 428.613 5.249 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC(F)(F)CC(C)(C)O 38791676 QHPKSIWDAYRSIM-CMOHYRQESA-N 436.627 6.979 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1c(CC(=O)O)[nH]c2ccccc12 43285592 VKKQJUNXWDBCBD-UHFFFAOYSA-N 441.656 8.239 30 1 IKEF CCCCCCCCCCCCCCC[P@](=O)(O)N[C@H](CC(=O)O)C[N+](C)(C)C 43352747 GWCZBCXTORQLNW-OAQYLSRUSA-O 435.610 5.402 30 1 IKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc(C(C)=O)[nH]3)cc2OC)C=C1 43833841 KSPHCDJYBCCWTJ-PYCFMQQDSA-N 435.612 7.494 30 1 IKEF N#Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)[C@@H](Cn2ccnc2)C2CCCCC2)c1 58581956 TWNCSWWUQKUZOR-HOTUONDNSA-N 447.583 6.136 30 1 IKEF CC(C)Cc1ccc([C@H](C)C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1 82158103 XPHGQUBMKGTFJC-JCJHSNGYSA-N 428.576 6.411 30 1 IKEF O/N=C1\CC2(N3CCCC3)C[C@@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 101068484 WCOHEEIZINWFOB-KQZOXJRRSA-N 429.391 6.339 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 103895011 RLCZEVXZZVSTOX-XHVJSJAKSA-N 435.495 5.217 30 1 IKEF N#C[C@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(Cc4cc(F)ccc4F)nc23)C1 169312989 RIKCAZAASOESHX-OAHLLOKOSA-N 447.464 5.373 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@H]3O 257557812 USHMBEFGKMCIBD-VKISXUOGSA-N 426.641 5.577 30 1 IKEF endogenous,in-man FC(F)(F)c1ccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c(C(F)(F)F)c1 587095368 VJZUOYXZHNOUMW-UHFFFAOYSA-N 432.673 6.940 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c(Cl)cccc2Cl)N1 587697592 XADFMHQAPMFAKD-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(/C=C\C(=O)c3ccccc3)o2)N1 587828612 OMLPOENICJYONA-IUFGQYAXSA-N 440.312 5.701 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc2ccccc2o1 587878952 DJFXHUVDQJGUHY-UHFFFAOYSA-N 435.310 5.512 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(C(Cl)(Cl)Cl)o2)c1 587905110 LDHNGQSQUXRMJH-UHFFFAOYSA-N 428.102 5.625 30 1 IKEF COc1cc(/C=C2\CCC/C(=C\c3cc4c(cc3Br)OCO4)C2=O)ccc1O 653712908 ZVFOSCOMPXTCTE-YQRBWYBHSA-N 443.293 5.112 30 1 IKEF CCCCCCCCCOc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227254 GETMKFLHSIDMRS-KAYWLYCHSA-N 446.591 6.053 30 1 IKEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1C=C1[C@H](O)NC(=C)[C@H]1O 2356438074 RECGGGXCRDNAOP-IAPPQJPRSA-N 446.635 5.829 30 1 IKEF CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@H](CCCCCCC)OC(C)=O 2356450217 MBAGIKRIBBNPHQ-IZZNHLLZSA-N 440.709 8.159 30 1 IKEF C[N+]1(CCC[C@H](C#N)c2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)cc2)CC1 3981924 BXUUDSFBTQCCKN-YIOUDBMRSA-N 434.003 6.009 30 1 IKEF CC(C)c1ccccc1SC1=C(O)O[C@](CCCC(N)=O)(c2ccccc2)CC1=O 5963436 AMZQDBGCBMILLG-DEOSSOPVSA-N 425.550 5.170 30 1 IKEF C=C(CC/C=C(\C)CCC=C(C)C)[C@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 14649202 MUINNOMLJWUSBP-KLMKBRDJSA-N 426.729 9.576 30 1 IKEF CCCCCCCCn1cc(CNS(C)(=O)=O)c2cc(-c3cccc(C)c3)ccc21 64540863 MVZQYKANMPOXMT-UHFFFAOYSA-N 426.626 6.026 30 1 IKEF CCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72112258 UNRPPVITPZIDNL-RUZDIDTESA-N 431.044 5.999 30 1 IKEF Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Br)cc3)cc2)cc1 96922614 ILQSARGYWIHBGJ-OEAKJJBVSA-N 440.366 5.870 30 1 IKEF COc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2ccc(C)cn2)c(OC)c1 103660367 WIAOPPKQKPPRNN-QHCPKHFHSA-N 433.508 5.504 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CC)CCC(C)(C)O)C[C@H]1O 169346881 BNFMTXDIGGYUDP-RRFVCQSDSA-N 444.700 6.341 30 1 IKEF CCCCCCOC[C@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169371532 KNQOBWUXXIJEBX-MARSRKOSSA-N 434.592 5.456 30 1 IKEF CN(C)c1ccc([C@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1 231391692 LGUOLMWNINGBSE-VWLOTQADSA-N 435.527 5.691 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3C(=O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12 255218182 HPPMHQBFKSBGFI-KTUGKOFSSA-N 442.684 6.095 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 255280560 XJLZCPIILZRCPS-GAAHQVLTSA-N 440.756 8.725 30 1 IKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2c1 587114811 IRXSUIPWMYDSAT-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587626474 USDJMJSHSVQFSP-UHFFFAOYSA-N 439.277 6.764 30 1 IKEF O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)c2c(F)cccc2C[C@H]2CCCN21)C(F)(F)F 963103449 LBUJIRIUKCOQPG-OXQOHEQNSA-N 445.378 5.630 30 1 IKEF O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2ccc(C(F)(F)F)cc2)n1)c1ccco1 1857764011 VWBXWCIWCFNUIQ-VAWYXSNFSA-N 432.401 6.891 30 1 IKEF CC(=O)O[C@@]1(C)CCCC(C)(C)[C@H]1CC(=O)C(C)=CCCc1coc(Br)c1 2356514589 IZLCQKRXVCLETG-KNQAVFIVSA-N 439.390 6.028 30 1 IKEF C=C(CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C)C(C)C 2356674700 RBDGMBLJLFFILO-RCTPTLOTSA-N 440.756 8.581 30 1 IKEF O=C(O)c1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1 13761565 WOOGNRDKJXUFCT-XYOKQWHBSA-N 425.440 5.114 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@](C)(CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]2C1 14510299 IFVLEXPVJXHCAY-IOZQNYMESA-N 440.712 7.348 30 1 IKEF endogenous,in-man C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 15107241 FBGUGCFBJJKKCK-ZMEQYTILSA-N 428.569 5.126 30 1 IKEF endogenous,in-man CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cc(F)cc(F)c1)C=CC2=O 28567391 FKNQLTBXKQWMNX-KOEOTANSSA-N 444.474 5.014 30 1 IKEF CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 45324542 QKAVJZAAFQVUNY-UHFFFAOYSA-N 427.917 5.720 30 1 IKEF COCc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176551 GMXSCNPPZKVFDG-QFIPXVFZSA-N 448.544 5.082 30 1 IKEF CCOc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176792 RFQKRSMISOGFQP-NRFANRHFSA-N 448.544 5.334 30 1 IKEF CC1=NN(c2cccc(Cl)c2)C(=N/c2nc3ccccc3s2)/C1=C\c1ccccc1O 102961586 FYTHPZABKHVCFU-LQQRMMAFSA-N 444.947 6.665 30 1 IKEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)Nc3ccc(N(C)C)cc3)cc2)cc1 113254485 RUDIZZXWPNMJFN-FQEVSTJZSA-N 427.548 5.434 30 1 IKEF C#CC[C@@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]12 118919932 BNMNVFUUOTVVKI-BKJYRVQWSA-N 426.729 7.718 30 1 IKEF CCCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322177 QNKMYIQSQNNCRQ-MLAMDFKFSA-N 441.656 6.613 30 1 IKEF C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)c[nH]1 255242996 NCHIBUNXTRMMQJ-AKHLCSIMSA-N 449.679 7.207 30 1 IKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@]3(C)[C@H]2C1 263636445 FXLVCCDIUNLGKU-JIDKYLIRSA-N 436.592 6.308 30 1 IKEF Fc1cccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1C(F)(F)F 587096779 BGWBNVOQTSAHGI-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)CC2=O 587467088 QHNPCZPHHJQIDB-JOCHJYFZSA-N 437.446 5.107 30 1 IKEF CCCCCCCOc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587790804 GRRILYDIINSHHS-MWTRTKDXSA-N 434.393 6.561 30 1 IKEF CC(C)Oc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587892281 OULCJEJBUXBFAQ-UHFFFAOYSA-N 428.718 5.284 30 1 IKEF COc1ccc(N2CCN(c3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3)CC2)cc1 1772589251 BHZPDSXASZCLTI-SYZQJQIISA-N 432.951 5.571 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C[C@H](C)CCC(=O)C1=C(O)[C@@H]([C@@H](O)c2ccccc2)NC1=O 2356325119 MRETWXDTCCOEHE-MWZJSTOFSA-N 441.612 5.425 30 1 IKEF C=C(CCNC(=O)CCC=CC[C@H](CCCCCCC)OC)[C@]12O[C@H]1CC=C(C)C2=O 2356387238 MNBBBIJBVPWYSD-FXSPECFOSA-N 431.617 5.208 30 1 IKEF CCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CCCC)O1 2356392044 MXMZCWUTKKOBCT-WRGVRERRSA-N 444.549 7.086 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356670529 RHQVURMSSJFKAS-URVKIAIZSA-N 442.772 8.661 30 1 IKEF C/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@@H](c1ccccc1)c1ccncc1 3943705 NXAGVGKQFQTDAH-RXCHICBSSA-N 444.531 5.222 30 1 IKEF COc1cc(OCc2ccc3ccccc3n2)ccc1[C@@H](O/N=C/C(=O)O)C1CCCCC1 13557879 OMFMRSCTQHDFIR-FXXTWSIJSA-N 448.519 5.531 30 1 IKEF 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]1OC(=O)/C=C/c1ccccc1 42890512 JYMRFFRJCMWZHS-DBEDGWBESA-N 448.603 6.275 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@@H]1CCC1=C3CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@@H]12 49055126 CVZFQTIJNREPCP-XDPQDFOOSA-N 426.729 8.335 30 1 IKEF COc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 64527596 BLXVAMUWTPVIDV-HYARGMPZSA-N 429.368 7.159 30 1 IKEF CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c3ccccc3c2oc1=O 64559016 IITPXKUXKATDJH-FMIVXFBMSA-N 432.859 5.672 30 1 IKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cnc4ccccc4c3)c2O)O1 95586119 BQPFAINRYNSKTG-LKXQCNMVSA-N 425.528 6.747 30 1 IKEF C[C@@H](CN(C(=O)c1ccccc1)c1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1 96924375 LEARJZGFYIHMMS-QHCPKHFHSA-N 433.555 6.812 30 1 IKEF CCCCC/C(=N/P(=O)(Oc1ccccc1)Oc1ccccc1)N(C(C)C)C(C)C 101950020 KLKNPXLLBONVAP-IZHYLOQSSA-N 430.529 7.350 30 1 IKEF C#CCSc1cnc2ccccc2c1SCC#CCOC(=O)/C=C/c1ccccc1 103276229 UOPSRCPWRDESBN-CCEZHUSRSA-N 429.566 5.312 30 1 IKEF Cc1ccc2cc(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)c(Cl)nc2c1 103278627 BQQYDHKNIPBYAC-UHFFFAOYSA-N 427.920 5.735 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 104097168 XPGZPQDIFWWWMB-VMIHDLIBSA-N 441.980 6.557 30 1 IKEF CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 119272833 PKESXWKAOMUZDM-FTWXDTPISA-N 430.673 5.785 30 1 IKEF in-man CCCCCCCCN(C=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 169364854 RGCRAJJRVXNDPO-LXYDAIHWSA-N 444.704 6.037 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](c4ccccc4)C2)[C@]13C(=O)O 195353202 CYJISELXMMZBFJ-WRNLFGAVSA-N 447.575 5.429 30 1 IKEF Cc1cc2cc(C#N)ccc2c(C)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1 473112643 FVZYCPZDVKADHC-UHFFFAOYSA-N 425.883 5.526 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(I)cc1OC 587917399 HZSKPAXXBDPEGN-UHFFFAOYSA-N 433.072 5.015 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCC(=O)/C2=C\Nc1ccc(Cl)cc1Cl 963233764 DDZVXCDVIWASEW-VCMMECPWSA-N 443.418 6.594 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(Nc2ccc(CN3CCOCC3)cc2)c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c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C(C)=O)C1 13523459 RPSVZMJVPOGOLG-HHHXNRCGSA-N 442.563 5.276 30 1 IKEF CSc1ccc(/C(=N\OCCCCC(=O)O)[C@@H](Cc2ccccc2)n2ccnc2)cc1 13738911 WENVBWJMYILCLS-GLOZLRHISA-N 437.565 5.065 30 1 IKEF O=c1[nH]cccc1[C@](C#CC1CC1)(Oc1cccc(Oc2ccccc2)c1)C(F)(F)F 26844565 LPELBZMILOQNRX-QHCPKHFHSA-N 425.406 5.417 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@@H]1O 29335896 PSWKLSOBPNHZSY-YWEHZJPGSA-N 430.673 5.951 30 1 IKEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCC(F)(F)C(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29390616 SGRXKFFLHBGOBD-JLXPVLKESA-N 426.588 5.560 30 1 IKEF CCCCCCCCCCOc1ccccc1CC(=O)c1c(C(=O)O)n(C)c2ccccc12 38158680 GEILCWWTMWHYHY-UHFFFAOYSA-N 449.591 6.821 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(O)(CC)CC)C[C@H]1O 84672155 CCJKDZZJQKPBID-IHLVXOQFSA-N 430.673 6.095 30 1 IKEF in-vitro COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176568 YCXVWGDVZURNFA-QFIPXVFZSA-N 433.529 5.549 30 1 IKEF 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C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12 255259321 PJBFZQDIPOPUJJ-AULKONHESA-N 442.728 6.996 30 1 IKEF FC(F)(F)Sc1ccc(/C=C\c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 587125261 PBVXEEXNVVRLOR-UTCJRWHESA-N 439.331 6.394 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 587231334 WHPVXOPAOVEXQF-UHFFFAOYSA-N 432.487 5.483 30 1 IKEF O=C1C[C@@H](/C(Cl)=N/Nc2ccc(Br)cc2)Oc2c1ccc1c2CCCC1 587499831 VLOSIHDXYUISLH-FCFMXISVSA-N 433.733 5.326 30 1 IKEF CCCCCCCCCCCCCCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526035 PUGJGTUJRZXFKJ-SANMLTNESA-N 440.712 9.161 30 1 IKEF CCCCCCCCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599578 GTAACCDOEDJJQD-GGXMVOPNSA-N 444.571 7.390 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2ccc([C@@H](C)CC)cc12 587642901 PTPWKKWRRVJIQB-MBSDFSHPSA-N 426.601 5.559 30 1 IKEF C(#C[C@@H]1NCCc2cc(OCc3ccccc3)c(OCc3ccccc3)cc21)c1ccccc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c2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1ccccn1 26020704 DUNMYNKZODHPRF-GOPJUIEXSA-N 444.531 5.222 30 1 IKEF CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2ccccn2)c2ccccc2)n1 36331073 MEMMTAWPJWXADR-DEOSSOPVSA-N 448.615 5.760 30 1 IKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(N)[C@@H]5CC[C@]43C)[C@H]12 43569760 YEHBXJGWJYOQBT-CKEFRDIVSA-N 441.700 5.895 30 1 IKEF CCCCCCCCCCCCCCCCCCO[C@]1(C)NC(=O)C(C(=O)OC)=C1C 43888965 CSFZXYICIJVNLY-SANMLTNESA-N 437.665 6.600 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](O)COC)cc1 49589259 OKZZWQGFRHIKFT-AREMUKBSSA-N 449.676 6.744 30 1 IKEF COc1ccccc1-c1cc(-c2cccc(N)c2)c(C#N)c(NC(=O)c2cccs2)n1 49802443 IDBQURIQMRYVCR-UHFFFAOYSA-N 426.501 5.192 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)CO[C@@H](C)C(=O)O 95618210 KOLAFJFESDNVMY-VJLWCUKXSA-N 428.610 5.418 30 1 IKEF endogenous,in-man CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C 138087443 SRFGYSDKAKCEJR-JRURUVFRSA-N 444.659 7.530 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 238747049 XWMMEBCFHUKHEX-KIGPDBFESA-N 426.729 8.025 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1 587229547 HSXHHRWZUXDXQS-UHFFFAOYSA-N 433.540 6.260 30 1 IKEF N#CC[C@@]1(c2sccc2-n2cccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587378481 VPSPDNLWYNEREH-WIOPSUGQSA-N 444.487 5.552 30 1 IKEF CCCCCCC[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587835911 YPSUOWQWZFUAGL-WAIKUNEKSA-N 434.393 6.432 30 1 IKEF COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2cc1C 587964648 FDZJEAXATDVGAV-YWYQQUEPSA-N 436.640 6.817 30 1 IKEF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772615288 LVTNPIQLAOEJCL-SJIILNHVSA-N 432.652 5.976 30 1 IKEF C=C(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CC 2356313416 YMZIWMHPJZTFCJ-CSJVVZOASA-N 440.756 8.581 30 1 IKEF C=C(CC[C@H](C)[C@@H]1C[C@H](O)C2=C3CC[C@@H]4C(=C)[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C)C(C)C 2356400782 KAOPRSSOMNNLLF-GEASUGIWSA-N 442.684 5.951 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)C=CC(=O)O4)CC[C@]32C)[C@]1(C)CCC(=O)O 2356535987 DDWURXQKPKEHSA-AXYGRCTMSA-N 428.613 6.164 30 1 IKEF C=C(CC[C@H](C)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]2(C)C1)C(C)C 2356608289 KHFAAQBEUXOQJX-FLINSYERSA-N 440.756 8.415 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 2356613535 PCIZFQVDNDHRPP-GUXLHFSBSA-N 428.657 5.657 30 1 IKEF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)[C@@]3(C)CC[C@]2(C)CC1=O 2356647360 JRSBVXYQMNBWIO-IOMAFMQFSA-N 438.696 7.556 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356773955 NHRGPUXNGZHCRE-PGNZUDIJSA-N 426.641 6.828 30 1 IKEF C#CC=CCCCCCCCCCCC=C[C@@H](O)C#CCCCCCCCC[C@@H](O)C#C 2356795662 MIFKGQLHVZYZOP-XZWHSSHBSA-N 438.696 7.112 30 1 IKEF C=C(C)[C@@H](C)CCC(=CCCC(C)=CCC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O 2356845431 OEUDPCGHZKEEJL-RBTNQOKQSA-N 438.608 7.375 30 1 IKEF C=CC(C)(C)Oc1ccc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 14781102 ZZKUGMBLVRROHE-UHFFFAOYSA-N 448.559 6.718 30 1 IKEF biogenic C=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CCC=C1C 35259333 WJJYXJMPVHUGHS-RXMNIGLBSA-N 426.729 8.886 30 1 IKEF C=C1C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 40847778 WGSYIFPPMZUQAN-BRNZMSAPSA-N 426.597 5.312 30 1 IKEF CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@](=O)(O)CC 43323425 VDGFZFODLRHEKG-FQEVSTJZSA-N 441.615 5.607 30 1 IKEF CCCCCCCCCCC[C@@H](C[C@@H]1NC(=O)[C@H]1CCCCCC)OC(=O)CNC=O 44138107 GTEXWEDOUCVFKE-VABKMULXSA-N 438.653 5.040 30 1 IKEF CN(C)CCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12 72108535 YGILXMLIWFCZJN-UHFFFAOYSA-N 437.469 5.409 30 1 IKEF CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)Oc1cccc(Cl)c1 84687676 ODXOZAYLJHXEDD-UHFFFAOYSA-N 446.053 7.401 30 1 IKEF CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(=O)O)CC(=O)O 85907368 QILIJDWPBISFBO-UHFFFAOYSA-N 444.609 5.472 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C=C(C)OC=C2C1=O 85932965 MHTAGPSACKDAFK-HHHXNRCGSA-N 444.612 6.666 30 1 IKEF biogenic Clc1ccc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2ccc(Cl)cc2Cl)c(Cl)c1 103175330 LSYMNPLSWCWFAX-KYDQTCIDSA-N 428.190 7.149 30 1 IKEF CCC/C=C\C(Br)=C/[C@@H](O)CCCCCC/C=C/C#CC#CCCC(=O)O 169622015 OPRGCPSNLIJMIG-KOEVFPMRSA-N 435.402 5.751 30 1 IKEF C=C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CCC(=O)C[C@@H]3CC[C@]12C)C(C)C 255205590 DGZFYYWNLNMHDT-HMYRSMHJSA-N 444.700 6.319 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc2c(cc1OC(F)F)OCO2 963206408 OTTXOUODSIPZIW-RDPSFJRHSA-N 434.442 5.229 30 1 IKEF CCCCCCC=CC[C@@H](CCC[C@H](CCc1ccccc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in-man CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1 13803407 ACQPTINNLFSDRI-BFAHVLGLSA-N 428.580 5.071 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@@H](C)[C@@H]1O 27418699 PSWKLSOBPNHZSY-OGEJHPCPSA-N 430.673 5.951 30 1 IKEF C=CCN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]2C(=O)OCC 36271664 HPSSRTPUHUQSTC-NAVOZUGXSA-N 441.518 5.041 30 1 IKEF CCCCCCCCCCOc1ccc(Oc2cccc(C(=O)O)c2)cc1CCC(=O)O 43300508 IXLFKOJQTPUKDS-UHFFFAOYSA-N 442.552 6.714 30 1 IKEF CC1=C(c2nc3cc(C#N)ccc3n2C)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45252889 VUQWTXMZRMXJML-NRFANRHFSA-N 435.318 5.394 30 1 IKEF CC(C)=CCC/C(C)=C/CC1=C(C/C=C(\C)CCC=C(C)C)C(=O)c2ccccc2C1=O 72177165 RFLKWKUSIMPBIK-GJHDBBOXSA-N 430.632 8.528 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OCC2CCCCC2)[C@]13C(=O)O 100990834 WHRMLJPTTVTFKA-RZQBJVPYSA-N 441.612 5.494 30 1 IKEF N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccc3)C3CCCCC3)CC2)cc1 103256760 LBGOREZSMURYIQ-NDEPHWFRSA-N 432.608 5.507 30 1 IKEF CCCCCCCCCCCCCCC/C=C/C(=O)OC[C@H](O)COCCC(C)C 218695306 HLPZZZJXJPXFIM-GKUCLKHTSA-N 426.682 6.991 30 1 IKEF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C(O)=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 238747004 IPSBPIGSPOOGSW-MCYDXKGVSA-N 426.597 5.584 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 257384526 BEEARZYDKRRUMX-OWALOGDNSA-N 440.756 8.581 30 1 IKEF endogenous,in-man C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]34C)[C@@H]12 257546913 SWEUJTWPRYKNNX-RKJTYWQUSA-N 442.728 6.996 30 1 IKEF N#Cc1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587089697 GIURJZOUKVKVCV-UHFFFAOYSA-N 440.063 5.122 30 1 IKEF O=C1c2ccc(O)cc2O[C@](C#Cc2ccccc2)(c2ccccc2)[C@H]1c1ccc(F)cc1 587352136 IJQMFEFVXCDJGP-LMSSTIIKSA-N 434.466 5.837 30 1 IKEF C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCCC 587797593 WILCEZUSRGNRQW-JLCFBVMHSA-N 448.376 5.738 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(C)(C)C)C(=O)C=C2C(C)(C)C)N1 587823003 NWWHMHVTUYVHJV-NPMABZOXSA-N 434.393 5.845 30 1 IKEF CCCCCCCC[C@@]1(c2ccc(C3OCCO3)s2)NCCc2ccc(F)c(C)c21 962372924 IBOMOXRYHNQEDI-VWLOTQADSA-N 431.617 6.381 30 1 IKEF CC(C)C(=O)[C@@H]1C(=O)c2ccccc2[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc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c1ccc(N/C(=N/c2ccccc2)c2ccccc2)cc1)C(C)C 5314630 KDXHACCUXXYXIT-UHFFFAOYSA-N 431.649 7.088 30 1 IKEF Cc1cc(C[C@H](CCCCN[C@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F 84602511 IEAXISQFLAARMR-LADGPHEKSA-N 446.582 5.793 30 1 IKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[S@](=O)C[C@@H]1O 102193319 WOGXXUYWQKFSGA-UGMXJWQDSA-N 434.686 5.312 30 1 IKEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccc(Cl)c(Cl)c1)c1nccn1C 103191116 FHNMVAZKSWZYSC-YRWILUJGSA-N 431.323 5.237 30 1 IKEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(N(c2ccccc2)c2cccnc2)cc1 118145015 IYADGYDKRDAQFR-UHFFFAOYSA-N 446.551 5.079 30 1 IKEF CC(C)CC[C@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 169363547 VBKMUVJFDXBWIW-XDFQDBPNSA-N 441.612 5.492 30 1 IKEF C=C(C[C@H](O)[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 169621796 KBTPEFUFGHDLIZ-VKIAQROPSA-N 430.673 5.641 30 1 IKEF COc1ccc(C#CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(C)c1 299826188 FOQXMIFUGIKEKX-OKMOXQSWSA-N 446.631 5.864 30 1 IKEF CCCCCCOc1ccc(Br)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 586982433 XMPHKRGEXOUBBH-UHFFFAOYSA-N 433.737 5.872 30 1 IKEF N#C[C@H](c1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339052 QYTKDLPCWSUZGN-WGHVJBFBSA-N 449.481 6.093 30 1 IKEF CCCCCCCCOc1cc2nc(COc3ccc(C)cc3)[nH]c2cc1Br 587565550 LWYBSLAQAJYWGV-UHFFFAOYSA-N 445.401 6.952 30 1 IKEF N#Cc1ccc(-c2sccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587612075 ISVHLQSRTGVUSQ-QPPBQGQZSA-N 425.465 5.695 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)cc(Cl)nc12 587888229 DXWZFDIAEIZVFT-UHFFFAOYSA-N 438.141 5.559 30 1 IKEF CCOc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587900123 IBNLVYXOROSSPN-UHFFFAOYSA-N 436.895 5.667 30 1 IKEF CCC[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N[C@H](CC)Cc2c1[nH]c1ccccc21 962947759 OLUYJUSQHASFIV-LYZGTLIUSA-N 444.428 5.435 30 1 IKEF N#CCCCCCC[C@]1(c2ccc(Br)cc2)NCCc2nc3ccccn3c21 962999463 YHKVCVMCPKATTL-HSZRJFAPSA-N 437.385 5.350 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(OC(F)(F)F)c(F)c1 963189383 CPOPZGGLVQHVHX-GGAORHGYSA-N 426.413 5.937 30 1 IKEF C=C(CC[C@H](CO)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356346319 OJCFPYLTKWNLCE-PVRURWDBSA-N 444.700 5.744 30 1 IKEF CCCCCCC=CC[C@@H](CCC[C@@H](CCc1ccccc1)CC(=O)O)CCC(C)C 2356365482 MTZGAGHRRROZFS-NSOVKSMOSA-N 428.701 8.850 30 1 IKEF CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H](N(C)[C@@H]1CCCc3ccccc31)C2 28135646 FRZRQGVRAANXRI-AUSIDOKSSA-N 435.637 5.861 30 1 IKEF CCCCCCCCCCCCCCC[P@](=O)(O)N[C@@H](CC(=O)O)C[N+](C)(C)C 43352745 GWCZBCXTORQLNW-NRFANRHFSA-O 435.610 5.402 30 1 IKEF O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccccc1Cl)c1ccc(Cl)cc1 64531801 YGIVZTKJNRWTOA-FYJGNVAPSA-N 433.787 7.804 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 104072364 XHHRKMZVXJXLBQ-QVDHCRFMSA-N 441.568 5.969 30 1 IKEF C=CCn1c(=S)n(C2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc21 169326485 WIBSLNCSSDWALV-UHFFFAOYSA-N 437.584 5.797 30 1 IKEF C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@]45C[C@@H](O)CC[C@]4(C5)C3=CC[C@]12C)C(C)C 255286831 ZEKBQOHOANQMRF-VUJFECIDSA-N 438.740 8.335 30 1 IKEF CCc1cccc2c([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c[nH]c12 587343567 CRRPLSNBCRINAP-SQHAQQRYSA-N 440.474 5.743 30 1 IKEF CCCCCCCCCCC[C@]1(c2ccc(O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587451166 PGHBEVMUTSTVCY-UFHPHHKVSA-N 436.592 6.965 30 1 IKEF C=CCOc1c(Br)cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC 587457283 XKBQENGPAAPSAN-LJQANCHMSA-N 447.325 5.387 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(C2CCCC2)nc1C(F)(F)F 587891356 ADRADUGKQAFWQN-UHFFFAOYSA-N 444.284 5.034 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1O[C@H](C(=O)O)c1ccccc1 587901626 LCDLNQGBVQUACF-QFIPXVFZSA-N 427.283 5.607 30 1 IKEF COc1cccc2cc3c(nc12)[C@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(C)cc1)NCC3 963046499 JLNZOSQJXSMBDJ-MHZLTWQESA-N 444.384 5.033 30 1 IKEF C[C@@H](CSc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857566087 AOFKYXCQMQTNPZ-NSHDSACASA-N 448.388 5.843 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1 1857581486 ZCGJHGGBDNYBGF-KTKRTIGZSA-N 425.579 8.681 30 1 IKEF Clc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)c(Cl)c1 1857636164 ZYAYHAWKGPLXNN-FSJBWODESA-N 433.364 5.400 30 1 IKEF COc1cc([C@H](CC=C(C)C)SCCC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857746877 KCRSYVRQRNVFNP-AXCRZYHCSA-N 432.586 5.807 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H](C2(O)C4(CCCC4)CCC24CCCC4)C3)C1 2356351483 YDZHZRCGUOPLTM-IWQUTFRXSA-N 448.735 8.687 30 1 IKEF CC(C)=CC(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)C=C[C@H]4[C@@H]3CC[C@H]2C1=O 2356402791 QLVYSVOIFUWRLY-ULXDPTIJSA-N 438.656 5.127 30 1 IKEF CC(C)[C@](O)(CO)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356440770 PSEDMQVSQOXMMD-AWDOKJFQSA-N 428.657 5.706 30 1 IKEF CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1nc2ccccc2o1 44431001 MMVUCPZZXMPIPE-UHFFFAOYSA-N 438.568 6.089 30 1 IKEF in-vitro CCC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC 59207345 SQDCJZCRERDHLI-VQHVLOKHSA-N 434.837 12.115 30 1 IKEF in-vitro CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccc(Br)cc2)=C(C)C1=O 100821281 BRIUQCFHCYSKNT-SFHVURJKSA-N 433.342 5.373 30 1 IKEF CCCCCCCCC[C@@H](C)CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 100838215 DVJVFQDCZQZGRP-HSZRJFAPSA-N 433.677 7.525 30 1 IKEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1OC(=O)Nc1ccccc1 169313888 NLQNAXVRVKHPQK-HYUVFIQHSA-N 435.564 6.649 30 1 IKEF CC(C)[C@@H](C)C[C@H]1CC[C@@H]([C@@]2(C)CCC3=C(C2=O)[C@@H](O)[C@@H]2O[C@@]24C[C@@H](O)CC[C@]34C)[C@@H]1C 205911030 ULYVEOOCGBYFBH-KWLTWCCKSA-N 444.656 5.060 30 1 IKEF CCCCCCCCOc1cc2nc([C@@H](N)c3ccsc3)[nH]c2cc1Br 587026479 YJRGONWMFWWVQW-IBGZPJMESA-N 436.419 6.174 30 1 IKEF CCc1cccc2c([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c[nH]c12 587343566 CRRPLSNBCRINAP-SHQCIBLASA-N 440.474 5.743 30 1 IKEF CCCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521341 FAENZBXAOFILGO-LJAQVGFWSA-N 426.685 8.771 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC(O)(O)N=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C 2356613804 YVHRZITXBSARTE-YERTVAIASA-N 443.672 5.772 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356625020 XHDGWDKXAGPPLU-GNYATRFFSA-N 430.673 5.737 30 1 IKEF Cc1noc(N[C@@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)c1C 12339903 OSQBIRNALUKRLP-INIZCTEOSA-N 431.517 6.185 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 13652058 QPTWRYOQVNBAPE-GKOLGCITSA-N 430.673 5.951 30 1 IKEF CCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1 28656315 IEFVWVSOFCTFGY-UHFFFAOYSA-N 431.503 5.128 30 1 IKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1ccnc1 28902990 QJDJPGDIOUXVEC-UHFFFAOYSA-N 425.706 6.433 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@H](C)[C@H]1O 29332110 PSWKLSOBPNHZSY-SSMZSWMWSA-N 430.673 5.951 30 1 IKEF Clc1cccc(CO/N=C2\c3cccc(Br)c3CC[C@H]2Cn2ccnc2)c1 40407068 WBKWECCRTHPSCY-HDUHFAKSSA-N 444.760 5.483 30 1 IKEF CC1=NN(c2ccccc2)[C@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 40864308 YSGLCGMAFKOYDR-IXMPHMFNSA-N 433.508 5.599 30 1 IKEF CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O 42808224 ANPULBVRORHAGO-VJBWXMMDSA-N 439.637 5.467 30 1 IKEF N#Cc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1 49802775 CCARZUVDBLMOLN-NRFANRHFSA-N 439.393 5.911 30 1 IKEF CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCC([C@H](F)c2cc(F)ccc2F)CC1 144513505 DBUVTRNEQLNDKV-QFIPXVFZSA-N 439.485 5.527 30 1 IKEF O=C(O)CCCC#CC#CCCCCCC/C=C(Br)\C=C/Br 238783954 RLRJXJRYJUCIAH-FGNGAWNESA-N 430.180 5.776 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)C[C@H](O)[C@@]34C)[C@@H]12 257546911 SWEUJTWPRYKNNX-ARSLGERASA-N 442.728 6.996 30 1 IKEF N#Cc1cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1C(F)(F)F 587159046 LNCCIONZPDTDEO-FQEVSTJZSA-N 445.803 6.414 30 1 IKEF COc1ccccc1C(=O)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625598 GQHPRTTYYBJQPF-UHFFFAOYSA-N 437.286 6.383 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(F)c(C(F)(F)F)c1F 587892408 GTLYLZKCGODLLZ-UHFFFAOYSA-N 440.170 5.140 30 1 IKEF COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963094222 BVLJAAHHOZODGT-LIRRHRJNSA-N 433.367 5.982 30 1 IKEF Cc1[nH]c(C(C#N)C#N)c(C#N)c1[C@@]1(c2ccccc2)NCCc2c(Cl)cc(Cl)cc21 963121568 NOXZTXJYEGXPQE-DEOSSOPVSA-N 446.341 5.070 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C[C@H]5CC[C@@]43C)[C@H]12 2356640125 PNVRAGGSHZKZJJ-MTFPSJIHSA-N 428.657 6.453 30 1 IKEF CC1(C)CCC[C@]2(C)C(=O)CC[C@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@@H](O)C[C@H]12 2356681594 ZGAZLDOAFMUNOH-ZNVJHAHFSA-N 426.622 5.467 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CC=C[C@@]3(C)CC[C@@H](O3)C(C)=CC[C@H]12 2356738136 ZEIXQVUXYJFZIW-GBVSOECYSA-N 442.596 5.773 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@@]21C 2356799397 UKJTUZRXCHSFRZ-BVXZHBSRSA-N 428.657 5.657 30 1 IKEF CC(=CCN1CN(C)c2ncnc(N)c21)CCC=C(C)CC[C@]1(C)C(C)=CC(=O)C[C@@H]1C 2356809061 ANDHEARKPRENRH-HFZDXXHNSA-N 437.632 5.287 30 1 IKEF CCN1C/C(=C\c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C1 6009999 FGSIXIIEXHCTKE-GZTJUZNOSA-N 435.358 5.885 30 1 IKEF C=CC[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H](O)C[C@H]12 13602242 CBPPQWGYNXLKTA-NIHZTUJOSA-N 428.745 8.271 30 1 IKEF CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC 43260055 SGKURNICLIPJSE-HSZRJFAPSA-N 428.678 6.039 30 1 IKEF CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl 72182866 XNTLRLNIEWLXEI-UHFFFAOYSA-N 446.334 5.813 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(Cc4ccc(OC)cc4)Cc4ccco4)[C@H]3C[C@H]12 82051167 ACEUHIHDDORUHP-TUDBGTMHSA-N 449.591 5.605 30 1 IKEF Cc1ccc(C)c(/N=C2/N=N[C@@]3(CCCCCCCCCCC(=O)OCCC3)S2)c1 103201161 QKTOYPUIIILTPB-MYXKAAJQSA-N 429.630 7.424 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(F)cc2)/C1=C(/O)OCC(C)C 104016554 KFMDMJQNPPTFNX-URXDEEHKSA-N 439.552 6.288 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937464 XHOGEOQSRLNKKB-PEYSBOROSA-N 442.728 6.997 30 1 IKEF endogenous,in-man C#CCSc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1 169329067 SBRJFFDHGXVNIV-UHFFFAOYSA-N 435.568 5.201 30 1 IKEF N#Cc1ccc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c2c1 587011275 JDSIITHCIKDRAL-UHFFFAOYSA-N 426.932 6.469 30 1 IKEF Cn1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587341565 JVHTXKQXGUMVCN-AHWVRZQESA-N 426.447 5.191 30 1 IKEF CCc1c(C)nn(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c1C 587882296 SYMCJSOYDGOZMI-UHFFFAOYSA-N 440.374 5.069 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(Br)cc1Cl 587892474 SYHLVIIYMSNCHD-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cccc(Cl)c1Oc1ccccc1OC 587942165 VSYKGIKILFBOJJ-UHFFFAOYSA-N 443.883 5.135 30 1 IKEF N#Cc1ccc(Cn2cncc2CNc2scc(-c3ccc(Cl)cc3)c2C#N)cc1 653788974 OJPCADPVISIEDM-UHFFFAOYSA-N 429.936 5.669 30 1 IKEF Cc1cc(C)c2c(c1)CC(C)(C)C(=O)[C@@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963207528 RBNHSBAIWMSASO-FREGXXQWSA-N 434.583 5.821 30 1 IKEF CCCCn1ccc2c3ccccc3nc-2c1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857538299 SRLRQRBEQCJGBN-VAWYXSNFSA-N 444.531 5.863 30 1 IKEF COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)c(C)c3)sc2c1 1857656265 CSIMRKWRAWQIER-KHPPLWFESA-N 448.519 6.237 30 1 IKEF Cc1cccc2nc(N/N=C\c3ccc(Br)cc3Br)sc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c1cccc2ccccc12)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28770211 ZKUXIJOLDAMZEV-HSZRJFAPSA-N 442.467 5.138 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)CCCCCCC 86046376 DWRWTQZTFWIKRH-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic C(/C=C/c1ccccc1)=N/[C@H]1Oc2ccccc2C[C@@H]1c1noc(/C=C/c2ccccc2)n1 103190044 MNMVUPHPSGFSQJ-ZZSBOINVSA-N 433.511 6.069 30 1 IKEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1OC(=O)NCCCCC 169315266 SEVRXEFEEPFZOQ-RTHBULQRSA-N 429.601 6.316 30 1 IKEF C[C@@H]([C@@H](O)C#C[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 194817960 HMFSWDGYRMKNIS-XWXSNNQWSA-N 428.733 5.804 30 1 IKEF FC(F)(F)c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Cl 586911096 VVMXROXDUIUQFM-FQEVSTJZSA-N 428.882 5.885 30 1 IKEF CCCCCCCCCCc1c(CC(=O)OC)nc2cccc3c2c1-c1ccccc1C3=O 587107744 VFSVUMQUBJTRMW-UHFFFAOYSA-N 443.587 6.845 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=N/Nc2ccccc2)(c2ccccc2)N1 587749628 PTLHQCWQYRKFHO-YQZBMUJUSA-N 438.344 5.464 30 1 IKEF COc1ccc2[nH]cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2c1[N+](=O)[O-] 963193838 LTZLOOAXYMDCLT-RDGATRHJSA-N 438.487 5.297 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)Cc4cccc(C(F)(F)F)c4)C(=C)[C@@H]3C[C@H]12 1857772489 FIJXVVCGSSJHQB-ZJQTUCFNSA-N 434.454 5.024 30 1 IKEF C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@H]1CC2(C)C 2356753257 IDXNLQKMEICNRE-RDJSXGRXSA-N 442.684 6.169 30 1 IKEF CC(C)[C@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 2356824771 GYPAHNJWBKRDCP-XCRLSUMASA-N 430.673 5.738 30 1 IKEF C=C(C)C[C@@]1(c2ccccc2)Oc2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21 8019829 OTBLYZIAZMUPCC-VWLOTQADSA-N 433.338 7.206 30 1 IKEF CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]21C 14718179 LLWMPGSQZXZZAE-FBKQRNHISA-N 426.597 5.147 30 1 IKEF COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C 40865223 NQBNSJKYKJECKP-GOSISDBHSA-N 442.607 6.027 30 1 IKEF CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](C[N+](C)(C)CCCO)O1 42784490 PUDGBVUURNRPRN-FTJBHMTQSA-N 428.722 6.448 30 1 IKEF CCCCCCCO/N=C(\CCCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 43260871 JLZYRXSNNPUJBR-NHFJDJAPSA-N 443.584 6.301 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2C)cc1 43411876 LKYIIADCSRTDCM-UHFFFAOYSA-O 439.664 6.521 30 1 IKEF CCCCCCCOC[C@H](COc1ccc(-c2noc(O)n2)cc1)OCCCCCCC 44018357 MRTOWNVJPRJMBR-HSZRJFAPSA-N 448.604 6.164 30 1 IKEF C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21 58592707 OOZQCQPBSOEZBL-UHFFFAOYSA-N 442.559 5.536 30 1 IKEF Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Oc2ccc3ccccc3c2)c(Cl)c1 72111403 IWIFTLBDERGACK-UVHMKAGCSA-N 442.729 8.049 30 1 IKEF CC(C)=CCC[C@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84616704 WVKGCOFYKKJMIS-UDCSOKOMSA-N 448.691 9.078 30 1 IKEF CC[C@H](/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CCO 85625193 WVSUNCWZMOZTCJ-ZISLFAKRSA-N 436.592 5.771 30 1 IKEF biogenic,in-vitro C=CCCC/C=C\CC#CC/C=C\C/C(I)=C\CCCC(=O)OC 103243351 ZRXNXPVPSLJZQN-SXKPZVAPSA-N 440.365 6.291 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OCC)c(OC)c1 104072568 XRNBJIMOSCZKHT-QFIPXVFZSA-N 425.525 5.267 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O)C(C)C 135639088 XHDGWDKXAGPPLU-BVHIWFKGSA-N 430.673 5.737 30 1 IKEF N#Cc1cccc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2ccc(Cl)cc2)c1 147185505 MYCQSKKGXJGMPW-UHFFFAOYSA-N 428.897 5.460 30 1 IKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@](C)(CCC=O)[C@@H](C=C(C)C)C[C@]12C 238745331 NPIKKLNQRYGBDJ-FRWDWGIGSA-N 426.729 8.789 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3C(=CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(C)C 255280096 XCSSKRDLJIUVCE-SFKLHGGASA-N 428.701 6.916 30 1 IKEF CCCCCCCCOc1cc2nc(C(C)(C)CSC)[nH]c2cc1Br 586969451 SDSDVKSXRYLSTQ-UHFFFAOYSA-N 427.452 6.705 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]([C@H](C#N)c2ccccc2)(C(F)(F)F)N1 587702003 DEGQNCZTKYBJFG-MZKGEVEHSA-N 427.239 5.187 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)N1 587819103 GQTCHAZPIUTFLF-JCQPUDPBSA-N 434.393 5.845 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2sccc2-n2cccc2)N1 587847365 WUFPXZFJKMLNQJ-XCLFUZPHSA-N 430.346 5.132 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(O)c2[nH]1 587959283 KUXHIMCXEBCHGA-MDZDMXLPSA-N 426.689 9.019 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(N2CCCC2)nc2ccccn12 963196772 QZIPHRKFCCOZDJ-AOYPEHQESA-N 433.559 5.147 30 1 IKEF Clc1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1 1911582417 HRASUUPBAPGGPI-CCVNUDIWSA-N 437.955 7.807 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@@]3(C)C2)c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c1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@H](NC(=O)Nc2cccc(C#N)c2)C1 2356828519 IHRUGBFEPPIMPY-VWNXMTODSA-N 439.563 5.718 30 1 IKEF N#Cc1cccc([C@@H]2ON=C(c3ccc([N+](=O)[O-])cc3)N2C23CC4CC(CC(C4)C2)C3)c1 6006570 OYWCELLDCGQESS-YWYXCBQBSA-N 428.492 5.128 30 1 IKEF COc1cccc(-c2cc(C=O)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559200 OBUCNJQMVYNQBD-HHHXNRCGSA-N 437.499 5.086 30 1 IKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)[C@@H]1C#Cc1ccccc1 26578019 VTVFRXLORHVHKL-NJGKLKBPSA-N 443.543 5.688 30 1 IKEF COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)SC 28711706 HIKJWXOTYYTOFH-IOXNKQMXSA-N 433.533 5.134 30 1 IKEF Cc1ccc([C@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1 73351260 YHRSHYPEMSYDSM-NRFANRHFSA-N 444.332 5.171 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176735 YJTSNTPJLRHPJM-VWLOTQADSA-N 445.515 5.779 30 1 IKEF C=C(C)[C@H]1CC[C@H]2[C@]3(C)[C@H](O)C[C@H]4[C@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 255287944 ZWHVVSYCWIPGNU-UNXHTSDFSA-N 442.728 6.996 30 1 IKEF O=C(O)/C(Cc1ccc(Cl)cc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299840705 YWEAITVDRJLMLP-HAHDFKILSA-N 440.739 5.866 30 1 IKEF C=CCOc1c(CC=C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800375 GJFFCRJUQVAVEJ-JLCFBVMHSA-N 446.360 5.514 30 1 IKEF CCOc1ccc(N/C=C2\C(=O)c3ccccc3[C@@]23NCCc2cc(C)c(F)cc23)cc1 962297688 KTPBTUMCZHLYLO-WWFXOLRUSA-N 428.507 5.114 30 1 IKEF C=CCn1c(C)cc([C@]2(CC#N)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1C 962640810 MHCSUOSPHOOTMS-UHSQPCAPSA-N 436.603 5.195 30 1 IKEF CCCCCCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O 1857551153 QIULCGKKQYLDDV-UHFFFAOYSA-N 435.697 5.564 30 1 IKEF Cc1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4cc(Cl)c(Cl)cc4n23)cc1 1857592948 ONERYKWILUTFFA-UHFFFAOYSA-N 449.263 6.605 30 1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCN1CN(C)c2ncnc(NO)c21 2356823163 GJMQQXVKCGNERK-LZCXECNNSA-N 439.648 6.017 30 1 IKEF Cc1ccc(S(=O)(=O)/N=C(\O)c2ccc(-c3ccc(-c4ccccc4)cc3)o2)c(C)c1 8680103 YCKKDVRWNUMVGL-UHFFFAOYSA-N 431.513 5.924 30 3 IKEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4055318 WPRRNVVHPQQVLE-ISKFKSNPSA-N 429.907 5.129 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C 13760849 LDKWXTBKIBEXPV-NAADWKJOSA-N 434.620 5.723 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25989213 QPTWRYOQVNBAPE-BJSCPWNOSA-N 430.673 5.951 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(O)(CC)CC 38791810 BEYPISLTPLVAJI-YELRADRNSA-N 428.701 7.514 30 1 IKEF CCOC(=O)Cc1csc(N/N=C2\C[C@@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]2C)n1 45283866 TVOVQGIWHXSTQL-BNRPLOJKSA-N 448.592 5.129 30 1 IKEF C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 72101615 NRIPBLDMZSXCSA-NWDGAFQWSA-N 425.426 5.371 30 1 IKEF CNc1nc2ccccc2c(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1C#N 84634542 IFAWCCPSJOTCPM-UHFFFAOYSA-N 425.467 5.152 30 1 IKEF COc1cccc([C@H]2C(C(=O)C(C)C)=C(O)C(=O)N2c2ccc(-c3ccsc3)cc2)c1 96176636 MBFUDXNAFAVLQL-QFIPXVFZSA-N 433.529 5.549 30 1 IKEF CCOc1ccc2nc(/N=C/c3nc(-c4ccc(Br)cc4)oc3O)sc2c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c1ccccc1)c1ccccc1)C2 299845869 JGZPNRUKZCVELA-NPBQTBECSA-N 441.683 7.244 30 1 IKEF C[C@]1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173068 TZAKGHNMZHOCKL-QGZVFWFLSA-N 432.295 5.368 30 1 IKEF CCCCCCCCCCCCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442587 LYKBNKBEQQCDRB-YWEHKCAJSA-N 428.657 8.073 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C=Nc2ccc3c4c(cccc24)CC3)c1 587902023 FSXXYHNPGXJFAX-UHFFFAOYSA-N 437.926 6.456 30 1 IKEF Cc1ccnc([C@]2(c3ccc(C)c(C)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963198988 XFOCBNAFVKYQAQ-SMCANUKXSA-N 443.594 6.422 30 1 IKEF CCCCCCCCC(=O)Nc1ccccc1[C@]1(C)c2ccccc2C[C@@H](C)N1CCC 963241676 NHYSQUTVVLKIFA-BTYSJIOQSA-N 434.668 7.296 30 1 IKEF Fc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(F)cc4)c3)cc2)cc1 1857535259 AZJVFRAWUBDQRZ-YAGSLNJISA-N 426.470 6.524 30 1 IKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(Cl)cc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biogenic CCCCCCCCn1cc(CN(CCC)CCC)c2cc(-c3cccc(C)c3)ccc21 64539983 PYRKQGOMDGYGRH-UHFFFAOYSA-N 432.696 8.599 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)on3)ccc2Cl)c1 72111321 XIWJYQJWSFRHJL-UHFFFAOYSA-N 437.282 6.891 30 1 IKEF CC1=NN(c2cccc(Cl)c2)C(=N/c2nc3ccccc3s2)/C1=C\c1cccs1 102936281 KYWQXXRXPNWENK-OQJKFJKISA-N 434.977 7.021 30 1 IKEF O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1)c1ccc2ccccc2c1 138787947 XGOZEGCJNWNHTO-IWGRKNQJSA-N 438.526 7.785 30 1 IKEF C=C(CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 205185592 WOMSIWHHEDWDPC-OCBUSCMESA-N 426.729 8.335 30 1 IKEF Cc1cc(C#Cc2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)ccc1[N+](=O)[O-] 587262039 LVGOLOAETMWLJR-UHFFFAOYSA-N 442.313 5.367 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc(C#N)c3)c2O)N1 587730538 FPXRDAXSCAZHLG-MCMMXHMISA-N 437.312 5.456 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(C(C)(C)C)[nH]c3ccc(C#N)cc23)N1 587792562 OZFJEOJUZQTICI-GTJPDFRWSA-N 440.360 5.862 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Cl)cccc1Br 587875575 XXKWJTGKTZSRJK-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF COC/C1=C/C[C@](C)(CCC=C(C)C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(OC)/C=C/C1=O 1772610166 DVFMQGOVZZWMPW-CKBLYEMUSA-N 444.612 5.680 30 1 IKEF Cc1ccc(Cn2nc(Nc3ccc(C#N)cc3)c3ccc(-c4c(C)noc4C)cc32)cc1 1857555064 QXWAVZVLPSUJDY-UHFFFAOYSA-N 433.515 6.280 30 1 IKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2C[C@@H](OC(=O)CC=C(C)O)[C@H]1C3 2356573493 PBWMJHXAKJRFOW-YYUDFRCASA-N 430.585 5.502 30 1 IKEF C#C[C@@H](O)C=CCCCCCCC#C[C@H](O)C=CCC#CCCCCCCC=C[C@@H](O)C#C 2356808082 YLBILQOUQFOMEY-FRXPANAUSA-N 448.647 5.082 30 1 IKEF O/C(=N\Cc1ccccn1)c1ccc2c(c1)ncn2-c1ccc(OCc2ccccc2)cc1 9500614 HRVOFCMSGWJPDM-UHFFFAOYSA-N 434.499 5.504 30 1 IKEF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCS)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28012653 UFZXDHKUTYOOJF-IEYOOLRKSA-N 442.687 5.010 30 1 IKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(c1)C(=O)C=C(C)C2=O 28255528 SKXXJRAQJPNPSX-KWVNBMDYSA-N 434.576 5.896 30 1 IKEF CCCCCCCC[C@@H](O)c1ccc2ccc(C[C@H](O)c3cccc(C(=O)O)c3)nc2c1 36189809 AZLNSYZMGHXYPE-FTJBHMTQSA-N 435.564 5.993 30 1 IKEF CCCCCCCCCCCCCCCCNCCCNCCCCNCCCN 44404786 VARQJKZJXYHMMM-UHFFFAOYSA-N 426.778 5.756 30 1 IKEF CC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 45302261 ULFITACOKYGGBV-UHFFFAOYSA-N 427.917 5.576 30 1 IKEF CCc1sc(C(=O)O)c(-c2ccc(-c3c(C(=O)O)sc(CC)c3C#N)cc2)c1C#N 66167074 BWTPBGGGXPNPMW-UHFFFAOYSA-N 436.514 5.408 30 1 IKEF in-vitro C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2Cl)cs1 95572920 ISTBWRUBHWZCPP-FOKLQQMPSA-N 426.756 6.637 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 95583420 VFYHLCIHPSUCBD-RLMSMOSBSA-N 446.716 5.966 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)s1 103887286 FURFMSJDVOLSFS-OUCOBWTJSA-N 427.953 6.085 30 1 IKEF C=C[C@@](C)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 136759207 STSLTUPSISMGGR-ZECSIKFMSA-N 426.729 8.191 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255260482 QCGMIFBWAQSUQY-CUOJZYJOSA-N 426.729 8.025 30 1 IKEF CCCCCCCCOc1cc2nc(-c3cnc(Cl)nc3)[nH]c2cc1Br 587085760 GHXIZGFAGXOPOH-UHFFFAOYSA-N 437.769 6.175 30 1 IKEF CCCCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521318 FAENZBXAOFILGO-GDLZYMKVSA-N 426.685 8.771 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573264 YSGIMMWFEUZIIZ-ATILKMQGSA-N 433.463 5.557 30 1 IKEF Cc1ccccc1[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587736256 ZLTWOYZPPXYRPP-GYCJOSAFSA-N 435.340 5.594 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccc(O)c(Br)c2)ccc1O 587900337 MNJDTVFLCHDDKG-UHFFFAOYSA-N 429.697 5.589 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(C#N)cc2)cc1C1OCCO1 587901212 XGZQRTCCRYJAKT-UHFFFAOYSA-N 431.875 5.458 30 1 IKEF COCCSC1=C(C)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc2C1=O 963112385 PHZYYNMODZXRFY-JOCHJYFZSA-N 434.388 5.233 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCN(C(=O)OCc1ccccc1)C2 963205280 NTLBOVNTOXDECS-XCZPVHLTSA-N 437.543 5.047 30 1 IKEF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772593131 LVTNPIQLAOEJCL-WPMOLGTFSA-N 432.652 5.976 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc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c1cc(CCCN(CCc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O 13487692 RGILFXFPQZTYDK-UHFFFAOYSA-N 448.632 5.407 30 1 IKEF CN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 13648095 TWIOADNIUSVZGY-UHFFFAOYSA-N 436.918 5.618 30 1 IKEF N#Cc1ccc(Oc2ccc3c(-c4c(-c5ccccn5)nn5c4CCC5)ccnc3c2)cc1 14976417 PPXCEILRLLPYFZ-UHFFFAOYSA-N 429.483 5.770 30 1 IKEF Cc1cc(-c2cccc(O)c2NC(=O)CCCCCCCCCCCCS)ccn1 15149122 LWLWJXUSPCIEFG-UHFFFAOYSA-N 428.642 6.922 30 1 IKEF biogenic C=C1C[C@H](C[C@@H](C)[C@@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]23C)OC1=O 28568186 SAODSJHDCZTVAT-RVNVDVHFSA-N 426.597 5.025 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccncc4)[nH]n3)ccc2Cl)c1 68245354 PMVRLVXVFQPYOQ-UHFFFAOYSA-N 437.286 6.021 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C[C@H](C)OC=C2C1=O 85932968 NOZFBBMXHIVLNO-KDYSTLNUSA-N 446.628 6.541 30 1 IKEF biogenic CCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176419 NBXFUICYAURPLC-QFIPXVFZSA-N 446.503 5.256 30 1 IKEF CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc(N(C)C)cc1 103245888 MWQGPICEXURALY-MUUNZHRXSA-N 443.566 5.449 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 255284056 YEENKMFQSITLJI-WGMWAKMUSA-N 442.728 8.206 30 1 IKEF CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1 299836309 NBYRKWCXRBPLLK-HAVVHWLPSA-N 448.607 5.229 30 1 IKEF N#Cc1cccc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc12 587110027 LXWCVLJRROYRIL-UHFFFAOYSA-N 447.338 6.931 30 1 IKEF CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1 587878451 DXXYJLPBTAITRQ-UHFFFAOYSA-N 425.153 5.029 30 1 IKEF CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886675 VHCOZBDCHSJKTM-UHFFFAOYSA-N 433.335 5.051 30 1 IKEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587956635 IIHOFQGEEZOLJQ-UHFFFAOYSA-N 444.000 5.924 30 1 IKEF CCc1ccc(OCc2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)o2)cc1 963190438 FVBUVVNPBHYMNG-PQHLKRTFSA-N 448.566 6.633 30 1 IKEF CCC(=O)OCC(=O)[C@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@]21C 1857565463 IYRCKWKZCNZKJU-HAYBLOKLSA-N 430.560 5.161 30 1 IKEF N#CC(C#N)[C@H](C(Sc1ccc([N+](=O)[O-])cc1)=C(O)c1ccccc1)c1cccs1 1857620437 WLVAMRSUUDISIA-FQEVSTJZSA-N 433.514 6.122 30 1 IKEF C[C@@H]1CC(=O)C2=C(C1)OC1=C(C(=O)CCC1)[C@@H]2c1cc2ccccc2n1Cc1ccccc1 1857645999 ABWIKUUQBMZAMK-CLYVBNDRSA-N 437.539 6.064 30 1 IKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3cccc(F)c3)c(-c3ccc(F)c(F)c3)n2)cc1 1857767158 IQLGHNZLARMWNN-KKMKTNMSSA-N 436.393 5.101 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@]2(O)CCC[C@H]2CCc2ccccc2)C3)C1 2356374271 RNZLRTYIALPUBY-QDOWZFQOSA-N 444.703 8.206 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H]4[C@H]5C(=CC[C@@H]3[C@@H]12)[C@@H](OC)O[C@@]5(OCC)C[C@H]4C 2356423616 HWMGYRPZZSXFAX-RVSWSUPMSA-N 428.657 6.739 30 1 IKEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4055319 WPRRNVVHPQQVLE-VWNXMTODSA-N 429.907 5.129 30 1 IKEF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CCC#N)cccc21 28952147 HQLISKUDDRJCNE-UHFFFAOYSA-N 429.568 5.284 30 1 IKEF O=C(/C=C/c1ccc(O[C@H]2CCCCO2)cc1)/C=C/c1ccc(O[C@H]2CCCCO2)cc1 29127844 QTTNVKXIUZLBIA-YOSNKCBISA-N 434.532 5.793 30 1 IKEF CCCCCCCCCCCCCCCNC1CCN(C(=O)[C@@H](N)CCCCN)CC1 42803547 TYADFLAJOJOPBC-VWLOTQADSA-N 438.745 5.115 30 1 IKEF CN(C)c1ccc(/C=C(/SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)cc1 64564646 CVOPHLBNMXKQIZ-HZHRSRAPSA-N 442.411 7.217 30 1 IKEF COc1ccc(CSc2nc([C@@H](C#N)c3ccccc3Cl)c(C(C)C)c(=O)[nH]2)cc1 103299858 GCFVAMNQCAALQH-SFHVURJKSA-N 439.968 5.503 30 1 IKEF CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 135631437 WMHMSPDMRSNVFM-BDVCAQFBSA-N 432.560 5.479 30 1 IKEF CSc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626527 WUUGKYQNFIVOQR-UHFFFAOYSA-N 443.334 7.613 30 1 IKEF CCCCCCC[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587835908 YPSUOWQWZFUAGL-MWTRTKDXSA-N 434.393 6.432 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 587914090 WUMXLJUZVKNKFN-UHFFFAOYSA-N 447.796 6.468 30 1 IKEF Cc1cccc(Nc2cc(Oc3c(C)cc(C#N)cc3C)nc(Nc3cccc(C#N)c3)n2)c1 653737438 XLJSEHPHFIAOTP-UHFFFAOYSA-N 446.514 6.425 30 1 IKEF CC(C)c1ccccc1SC1=C(O)O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O 27207557 HLRRGLREOQOOKF-MUUNZHRXSA-N 444.596 7.147 30 1 IKEF O/N=C1/CC2(N3CCCC3)C[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)C2 101069317 WCOHEEIZINWFOB-WYWAIMANSA-N 429.391 6.339 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 104023895 UVZLMYSAKMNUSA-VMIHDLIBSA-N 425.525 6.042 30 1 IKEF C=C(C)COCCNc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586988787 QQSKCQZJMRQNCE-UHFFFAOYSA-N 436.511 5.823 30 1 IKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12 587092295 CDAWPNMZCISZKI-QWRGUYRKSA-N 431.311 5.639 30 1 IKEF Fc1cc(Br)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1 587095129 QEGZFAPIVDAGDJ-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF N#Cc1ccc2c(C(=O)c3ccccc3C(=O)c3ccc(-c4ccccc4)cc3)coc2c1 587279184 ORSJRSPWLCXJQY-UHFFFAOYSA-N 427.459 6.433 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]31C)O2 587406040 DERVVBQGCHHONJ-BILNFEJQSA-N 433.592 5.813 30 1 IKEF COc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)ccc1OCC(C)C 963184223 CXOSYENBZVISNH-LEAFIULHSA-N 426.560 5.942 30 1 IKEF O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@H]2c2ccc(-c3ccccc3)cc2)c2ccccc21 1857611272 FKJIKYBXAPQFEZ-NDEPHWFRSA-N 449.531 5.902 30 1 IKEF C=CCOc1ccc(Cc2cc3c(s2)CCN2Cc4c(OC)ccc(OC)c4C[C@H]32)cc1 1857642784 VDMNVPZXMVNBJJ-XMMPIXPASA-N 447.600 5.576 30 1 IKEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@@](C)(OC(=O)CCC)CC[C@H]1OC(C)=O 2356306931 LDKXFFLNFSVXJW-ULSNTHSRSA-N 432.601 5.382 30 1 IKEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](CC(C)C)(OC)NC1=O 2356421057 XLZMSDIJSDSYBH-YHMCYJGTSA-N 427.629 5.602 30 1 IKEF CCCCCCCCCCCCc1ccc(C(=O)C[C@H](SCC(=O)O)C(=O)O)cc1 44220796 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C=C1CCCC(C)(C)[C@@H]1CC(=O)C(C)=CCC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356484323 QBPAGOGQMILMOB-IAEKJAEUSA-N 442.728 8.048 30 1 IKEF C=C(C)CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C 2356642857 XNLBGMPQPCBVJA-RDYKNUQISA-N 442.728 7.738 30 1 IKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCCC1 2356729140 JEPUIYALBFAVBZ-DIUCVCIOSA-N 426.685 7.056 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 5358685 XNRDINRKWQTQDO-ANMPWZFDSA-N 438.740 8.501 30 1 IKEF C=C(CC/C=C(\C)CCC=C(C)C)[C@H](CO)C/C=C(\C)CC/C=C(\C)CCC=C(C)C 14649616 AACFCESRKATSDI-SOKZWFQPSA-N 426.729 9.433 30 1 IKEF c1ccc([C@H]2O[C@@H]2CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 40862277 OLRXGSXPJRTSMA-FQLXRVMXSA-N 439.603 5.332 30 1 IKEF C[C@H]1[C@@]2(O)[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 49053314 WLLNUCAYTNIDKH-PJCZRSNLSA-N 428.613 5.037 30 1 IKEF O=C(/C=C/c1ccc(O[C@@H]2CCCOC2)cc1)/C=C/c1ccc(O[C@@H]2CCCOC2)cc1 49125322 BSHWHFPFQYTGCO-HIDVNZLOSA-N 434.532 5.098 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255271509 UIUBIKFYFKOTAH-HPZVLDIXSA-N 438.696 7.722 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 256427890 KPJORADNAXEBEZ-KEOUICPOSA-N 426.729 8.479 30 1 IKEF endogenous,in-man FC(F)(F)c1cc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586901507 LTDNINYSSBWCCZ-UHFFFAOYSA-N 431.211 6.004 30 1 IKEF CCCn1c(C)cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587343026 RASFHDOMBUCCBA-AOYPEHQESA-N 432.495 5.528 30 1 IKEF CCCCCCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355020 PLRYKGPZOBDVAP-IXCJQBJRSA-N 432.535 7.146 30 1 IKEF N#Cc1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cc1 587570835 JOQUZQMQGDUFJD-SHQCIBLASA-N 435.435 5.759 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2OCC(F)(F)F)cc1 587626752 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6.958 30 1 IKEF C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356794271 HURKEBSGOTXCOS-JNBQELTESA-N 428.657 5.272 30 1 IKEF C=C(C(C)C)C(C)(C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356851039 QDKKNDGXTAIIKM-XEEDEYGQSA-N 438.740 8.357 30 1 IKEF COc1ccc([C@H]2CC(=O)C(c3ccc(Br)cc3)=CN2Cc2ccccc2)cc1 199716460 MELPAJMCFRRFFO-XMMPIXPASA-N 448.360 6.015 30 3 IKEF C[C@H]1/C(=N/O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C 4722594 ZISSOKXBDZMEDP-XZFPWSJMSA-N 441.744 8.718 30 1 IKEF Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1 29127257 ZRMMGRCUDTZEHM-UHFFFAOYSA-N 434.528 5.608 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@H]3[C@@H](C)OCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29249718 SXHIRHLCQJAJIA-CUDQCUDQSA-N 432.645 5.084 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 34500201 KZKFBEQAUKRRAG-VOAUEXJWSA-N 440.756 8.679 30 1 IKEF CCCCCCCCN1C(=O)NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)C1=O 43511374 VVXCVRUELPSRCH-UHFFFAOYSA-N 433.379 6.149 30 1 IKEF S=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc1)Nc1ccccc1 82157922 WSPUXJIKGBXSMR-HYARGMPZSA-N 426.339 5.562 30 1 IKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4)c3)ccc21 84739073 UCYGFPQTDUATIX-BMRADRMJSA-N 430.507 6.480 30 1 IKEF COc1c(C(=O)OC(C)(C)C)cc(/C(CSc2ccccc2)=N/O)cc1C(C)(C)C 95578218 LGRGTWMKHBROJW-LKUDQCMESA-N 429.582 5.919 30 1 IKEF CC(C)CC[C@@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 102260746 VBKMUVJFDXBWIW-LMQZALQNSA-N 441.612 5.492 30 1 IKEF CCOc1ccc2nc(/N=C(/CC(=O)c3ccc(Br)cc3)SC)sc2c1 169729464 KHXGBSPCXHMWRL-PYCFMQQDSA-N 449.395 6.124 30 1 IKEF COc1nc(C/C=C(\C)C/C(C)=C/C(C)=C\[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 238768257 XOTNBTWLMWQADF-GDLYJMFUSA-N 445.600 5.059 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]3CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 255274875 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C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356434706 BKTRGHKZQSHBHT-BHRZWDMGSA-N 440.668 6.908 30 1 IKEF C=C(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356448445 DGSFHNTYGAUZML-YEUPTDBPSA-N 426.729 8.191 30 1 IKEF C=C1CC[C@H]2CC[C@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)CC(C)=C[C@@H](O)C1 2356451862 USYVWERWVKDSSW-OEMFJLHTSA-N 435.608 5.521 30 1 IKEF C=C(C)CC=C[C@@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356495892 JKNUAJLRQVKBPW-YTMGNKDFSA-N 436.680 6.902 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356576028 KUJJMZAMJWXAJU-YDSDZPSOSA-N 438.656 5.271 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356647243 GFTSVPYPUNKPOP-ZAUAFGGXSA-N 428.701 7.204 30 1 IKEF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356808201 YOBUUVKKHAMVQE-XTGJLYESSA-N 440.712 7.060 30 1 IKEF N#Cc1ccc([C@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1 13559215 LFEQCNDTFILPLL-VWLOTQADSA-N 441.943 6.513 30 1 IKEF O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 13761562 POSBEAIEWFUXQK-NTUHNPAUSA-N 425.440 5.114 30 1 IKEF CCN(c1nc(C)cc(-c2ccccc2C#N)n1)c1ccc(C(C)C)cc1Br 26005563 XBXPCVLAQZYCHL-UHFFFAOYSA-N 435.369 6.368 30 1 IKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCC(=O)O)c2C#N)cc1 28897320 BIQBTSGPKAVRDG-UHFFFAOYSA-N 441.462 5.475 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2C1 33832909 RHBOPTJMQZOWFF-ZYAHEEFRSA-N 426.685 6.958 30 1 IKEF biogenic C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(Cl)c1 38309475 CZANTYMUAZYQTH-UHFFFAOYSA-N 432.847 5.550 30 1 IKEF O=C(/C=C/c1ccc(O[C@H]2CCCOC2)cc1)/C=C/c1ccc(O[C@H]2CCCOC2)cc1 49125315 BSHWHFPFQYTGCO-SVZRXJHCSA-N 434.532 5.098 30 1 IKEF C=C(C)[C@@]1(O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3[C@@H](O)C[C@]21C 59779573 XXSYFCQOXNPTRZ-AWBRVTNYSA-N 442.728 7.140 30 1 IKEF O=C(C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccccc1 96910406 ZLKXVCBJYIHYNE-UHFFFAOYSA-N 443.526 6.273 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 103543441 JJAPDLIPJXZZGV-SCIJIFGBSA-N 441.568 5.882 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 104097164 XPGZPQDIFWWWMB-WEOOFMTQSA-N 441.980 6.557 30 1 IKEF C=CC[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@@H](O)C[C@@H]12 118919961 CBPPQWGYNXLKTA-CRZXGCALSA-N 428.745 8.271 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 256450464 PCIZFQVDNDHRPP-PXILDKMYSA-N 428.657 5.657 30 1 IKEF endogenous,in-man N#CC[C@@]1(c2ccc(N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342958 IEMLHWQJZASNLY-VPUSJEBWSA-N 442.490 5.300 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(C#N)cc1)(c1cccc(C(F)(F)F)c1)O2 587381443 JAYGQJOLWMPLPV-XMMPIXPASA-N 436.433 5.571 30 1 IKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(COc3ccc(C#N)cc3)c1)CC2=O 587467613 FNCZCIIBPPDVAB-SANMLTNESA-N 443.499 5.510 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)n(-c3ccc(CC)cc3)c1C)CC2=O 587471452 QLIKPHYZOWSMFX-MUUNZHRXSA-N 442.559 6.089 30 1 IKEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(/C=N/Nc1ccccc1)c1ccccc1 587575144 BFVAWDPNKNZASR-HXTIIRHHSA-N 436.467 5.347 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C#N)c2cccc(C(F)(F)F)c2)N1 587718455 YZOLRXBOUWQFSY-LOTHZSBOSA-N 427.239 5.490 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C\c3ccco3)cc(C(=O)O)c2c1 587908703 HACZFLYKWMHJOH-HJWRWDBZSA-N 429.859 5.758 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccc(C)cc3)c(C)c(C(=O)O)c2c1 587908890 LCCHBUDVASWKSR-UHFFFAOYSA-N 441.914 6.279 30 1 IKEF Cc1cccc(Nc2cc(Oc3c(C)cc(C#N)cc3C)nc(Nc3ccc(C#N)cc3)n2)c1 653729323 NDKQLFBCPKKCBQ-UHFFFAOYSA-N 446.514 6.425 30 1 IKEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C[C@H]3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@@]23CC[C@H]1C 653795218 BUVDQMGCPXAYGX-RLOSGXSESA-N 446.584 5.116 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@@]5(C4)NCCc4cc(Cl)ccc45)[C@@H]3CC[C@@]21C 963392112 XWRNIYKUTPAEPZ-NCVIMJBISA-N 436.039 5.762 30 1 IKEF CCC[C@H](C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1 1772652088 MXEWWTKKSJEFBI-MMTYYTLLSA-N 427.957 6.191 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@H]2c1cn(-c2ccc(O)cc2)nn1 1857631994 PPDJVNUQDJWVNM-RUZDIDTESA-N 437.499 5.294 30 1 IKEF CCCCCCCC(=O)Oc1c(C)c(O)c2c(c1C)O[C@H](c1ccc(O)cc1)CC2=O 1857763703 LIHOKXLNPFNZDD-FQEVSTJZSA-N 426.509 5.687 30 1 IKEF C=C(c1cc(O)c(C)c(OC(=O)C(C)=CC)c1O)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356582807 XUBMZAWDQXOIGJ-NRFANRHFSA-N 428.525 5.525 30 1 IKEF C=CCOc1cc([C@H](C)CCCc2ccc(F)cc2)cc2c1-c1cnccc1C(C)(C)O2 17131019 JGNOLEMBWWKEDT-LJQANCHMSA-N 431.551 7.206 30 1 IKEF CC(C)CC[C@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 28088774 VBKMUVJFDXBWIW-AYBSUYNMSA-N 441.612 5.492 30 1 IKEF CCCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCCC)cc2)cc1 43706120 CKXVRXRKPMBTRT-UHFFFAOYSA-N 438.704 6.512 30 1 IKEF N#C[C@@H](c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O)c1csc2ccccc12 73294868 XPJHKJKHSQWTLQ-HXUWFJFHSA-N 441.943 5.968 30 1 IKEF C=C1[C@H]2[C@@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@H]2OC 85546372 RPBDTELVTDNUHM-VDSAXQHCSA-N 446.587 5.177 30 1 IKEF biogenic,in-vitro CC(C)=C[C@@H](O)C(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 101574392 CBIUHPWNXBUXBG-AZIDNILZSA-N 426.597 6.134 30 1 IKEF N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1CCC1CCC1 220056495 DUUHSIDQKSIHGY-UHFFFAOYSA-N 439.563 5.328 30 1 IKEF CC(C)[C@@H](C)C[C@@H]1CC[C@@H]([C@@]2(C)CCC3=C(C2=O)[C@@H](O)[C@@H]2O[C@@]24C[C@@H](O)CC[C@]34C)[C@@H]1C 238788953 ULYVEOOCGBYFBH-SGDLWGQQSA-N 444.656 5.060 30 1 IKEF C=CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 299847713 BYQIIBTUGRCOBV-XEGLPZARSA-N 432.645 5.280 30 1 IKEF O=C(NO)[C@@H](c1ccccc1Cl)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 299862527 NGPOAOBTHGUTAY-DEOSSOPVSA-N 426.903 6.279 30 1 IKEF CCCCCCCc1nc2c(C)ccc3c2c(c1CCCCCC)-c1ccccc1C3=O 587099436 INAFVUDLAPHGLO-UHFFFAOYSA-N 427.632 8.390 30 1 IKEF N#Cc1ccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2c1 587112187 PUKKWOQFVZELIF-UHFFFAOYSA-N 431.339 6.806 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)c(C#N)c2c1 587642413 LXJISOZYCNXLTP-MRXNPFEDSA-N 425.532 6.414 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cc3ccccc3[nH]2)c1 587882030 JTWYXZIOALYUFQ-UHFFFAOYSA-N 433.338 5.852 30 1 IKEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1I 587917394 HZRNASGWPYNBFC-UHFFFAOYSA-N 433.072 5.015 30 1 IKEF COc1ccc(C)cc1-c1cccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963188585 KIJZYMXSXYBUKS-VEEOACQBSA-N 444.578 6.883 30 1 IKEF CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)NC)n3)s2)cc1 1857635698 TVFLMSJLTHIJHB-UHFFFAOYSA-N 438.601 5.491 30 1 IKEF C=C[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356417066 OPGVEUGCNGNPSX-KJVZLNDXSA-N 428.701 6.916 30 1 IKEF CC(C)[C@H](C)C=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 2356486846 GNWJAPYCBGRHLA-WIYIDSMBSA-N 426.641 5.482 30 1 IKEF C=C(CC[C@]1(C)C(C)=CC(=O)C[C@@H]1C)[C@H](CCC(C)=CCCC1=CC(=O)OC1)OC(C)=O 2356514766 MICPPCUXZWOLDN-IDNYDCHQSA-N 442.596 5.806 30 1 IKEF CC1(C)CCC2=C(C1)[C@]1(C)CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)[C@@H](O)C[C@]43C)C1=CC2=O 2356806766 VYPFTSXKQKGULL-QTWUJUPPSA-N 440.668 5.993 30 1 IKEF CCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 14278169 NFBCWKGHSOJOFD-UHFFFAOYSA-N 429.689 8.532 30 1 IKEF COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)/C=C/c1cc(O)ccc1O 15216766 RTZDSYGSULAQPX-GMBHSJTJSA-N 438.520 5.649 30 1 IKEF O=C(Nc1ccc(F)c(Cl)c1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574996 JOSVQEXLHZNHCO-UHFFFAOYSA-N 428.735 5.707 30 1 IKEF biogenic CCCCCCCC[C@@H]1[C@@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 73243015 QWCYEDXOPGWJIG-JJOHKHTFSA-N 442.603 6.925 30 1 IKEF C=CCNc1nc(NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2cc(C)ccc2n1 84634077 QQYQUUBKIRMVNR-UHFFFAOYSA-N 441.510 5.540 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CC[C@@H](O)CCCCCC 86046372 REBPYWVQAXHTNE-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 95582580 FZFCWIUTEAEDBN-FWSGGDPPSA-N 444.700 6.175 30 1 IKEF COc1ccc(CNC2=CC(=O)C(C[C@]3(C)[C@@H](C)CC[C@]4(C)C(C)=CCC[C@H]43)=CC2=O)cc1 101548439 OATSXGABDBPHEU-BUAZTKSPSA-N 447.619 5.936 30 1 IKEF Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OC(=O)C(C)(C)C)C2=O)c(C)c1 103183548 PBEXZNABBATZML-UHFFFAOYSA-N 443.584 5.427 30 1 IKEF O=C1/C(=C\c2ccccc2Cl)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1 103194777 KZDOQUUJCQHHER-QPVYCHHJSA-N 444.947 6.021 30 1 IKEF O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1 103196243 LYPGLQPUWNPNTM-QPVYCHHJSA-N 444.947 6.021 30 1 IKEF O=C(Nc1ccc(N=C2C(=O)Nc3ccc(Cl)cc32)cc1)Nc1cccc(Cl)c1 473107422 IVPCWSRQFIRCHE-UHFFFAOYSA-N 425.275 5.710 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)N1 587817725 ANLBJQWTDKWYTF-ZLOXQWCVSA-N 434.393 5.845 30 1 IKEF CCOC(=O)c1oc2ccc(Br)cc2c1CC#Cc1cc(Cl)ccc1OC 587898452 KDEICJKWJQTMPY-UHFFFAOYSA-N 447.712 5.628 30 1 IKEF CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1 653848920 JWVFWAOUTZYRSM-UHFFFAOYSA-N 439.519 5.227 30 1 IKEF C=C(C)[C@H]1C(=O)C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356635775 KOVFRHJTOSDXPV-SIRINCHKSA-N 438.696 7.412 30 1 IKEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356679420 UEMOSIMEJKJGBC-ZFVAYIOISA-N 440.712 7.514 30 1 IKEF CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O 38143028 GUNHTFDKRSISDZ-FQEVSTJZSA-N 427.582 5.355 30 3 IKEF C=CC[C@@]1(C#N)C(=S)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(Br)cc1 1227881 RPRSTKMYIGGFAN-RXVVDRJESA-N 429.383 6.033 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 3782262 MEJNJVYTSDEKIO-AHXBDMGHSA-N 446.672 5.474 30 1 IKEF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC/C2=N\OCCC#N 5887376 WIZOEYDUOXKTRB-AEOBZADESA-N 440.628 6.147 30 1 IKEF CC(C)=CC(=O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 14691610 GMQYRVFAOONCKK-CCFRKHFESA-N 426.597 6.134 30 1 IKEF CCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1 64527698 MQWFPEJVMZVZBQ-UHFFFAOYSA-N 438.453 5.259 30 1 IKEF CCN(CC)[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)O[C@H]1C 71332248 ONFPKUBFMROPRY-OCDQVXHZSA-N 433.617 6.172 30 1 IKEF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(C#N)cc1 82158994 KHPSANYZSZJDCU-UHFFFAOYSA-N 433.600 5.006 30 1 IKEF COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1 96903178 ZFHATFITEXXCIG-UYZPOPDZSA-N 444.575 5.934 30 1 IKEF Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)c(Cl)c1 96915071 QSPNMDFYKNSBKI-BRJLIKDPSA-N 443.424 7.961 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O 100653955 ODYJNUNVOCLZIP-IRLDBZIGSA-N 428.610 5.313 30 1 IKEF CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937331 IWNCBADONFSAAW-UYEPYAMISA-N 428.701 7.204 30 1 IKEF endogenous,in-man C=C(CC[C@@H](C)[C@H]1C(=O)CN=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)C 238774374 LIAHCFXFXZCVJN-PBTXLAJDSA-N 425.657 6.313 30 1 IKEF CC(C)[C@@H](c1nc2cc(C#N)cc(Br)c2[nH]1)N(C)C(=O)OCc1ccccc1 587197612 KLNZKUFGCIGNQE-IBGZPJMESA-N 441.329 5.163 30 1 IKEF C=CCCOc1cc(Br)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587495248 BXIPHMSAKLQDPL-JOCHJYFZSA-N 427.338 5.989 30 1 IKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-n1cc(C(F)(F)F)ccc1=O 587626236 RSOYFJFABFBXOS-UHFFFAOYSA-N 428.254 5.684 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2cccc(C(F)(F)F)c2)N1 587711833 IODTVNWESUOYHT-TZOQJCELSA-N 430.239 5.165 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587772519 VSDUWTXZNAACSQ-LRTDBIEQSA-N 438.300 5.271 30 1 IKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OC 587799613 STWQCAWQWWLJSL-ZSEKCTLFSA-N 434.349 5.348 30 1 IKEF CCCCCCCCCCC[C@]1(c2ccccn2)NCCc2c(Cl)cc(Cl)cc21 963111225 NNJGDRSTYMMCDJ-VWLOTQADSA-N 433.467 7.699 30 1 IKEF CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(Br)ccc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c2ccccc2)C1=O 2356802701 SOYXGXBOGZLDLL-VHGZSITISA-N 431.620 5.970 30 1 IKEF C=CCN(Cc1ccc2c(c1)OCO2)[C@@H](C#Cc1ccccc1)c1ccccc1C(F)(F)F 203471804 PJXRRHCEHQCBPS-DEOSSOPVSA-N 449.472 6.215 30 3 IKEF Cc1ccc(/C(=C\C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)Sc2ccccc2)cc1 17224281 RNUBPBPAMLOMDU-AFUMVMLFSA-N 431.601 5.782 30 1 IKEF C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 36350299 RMHQJORXOPJQKI-KWQUGGHZSA-N 441.619 5.757 30 1 IKEF CC1=C(/C=C/C(=O)/C(=C\c2ccc(O)cc2)C(=O)/C=C/c2ccc(O)cc2)C(C)(C)CCC1 43076001 SVWJHXRUQAWJFH-HXLPIDAASA-N 442.555 6.416 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC[C@H](O)CO)cc1 43663819 MRYFQLXQVFYJJE-VWLOTQADSA-N 434.665 5.663 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@@H](C)O)NC(C)=O 43706208 HUAQRDAJXAVEAH-AOYPEHQESA-N 427.714 6.930 30 1 IKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COC(=O)NCc1ccncc1 44181727 CUDMUSNHAPMJDI-QREDHFMISA-N 433.637 5.253 30 1 IKEF CCOc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccccc2)c1C#N 49037731 MDVMGASRLRTTAO-UHFFFAOYSA-N 449.019 7.764 30 1 IKEF CCCCCCCCCCCCCCCCOc1cc(NC(C)=O)ccc1C(=O)OC 49881487 SSSRGNQGAAXEAT-UHFFFAOYSA-N 433.633 7.292 30 1 IKEF CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(Cl)cc2)c2ccccc21 82011994 SZTDODIIIVMYCU-UHFFFAOYSA-O 427.056 7.134 30 1 IKEF C#Cc1cccc(Nc2nc(Nc3cc(C)ccc3F)nc3cc(OC)c(OC)cc23)c1 95560438 NRXQMHBAILDHPH-UHFFFAOYSA-N 428.467 5.563 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 169323009 MTYJWRJHWYZYOK-VQMHJOKQSA-N 435.652 5.543 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 299814800 FVWJYYTZTCVBKE-ZUSQSOIXSA-N 442.728 6.997 30 1 IKEF O=C(C(=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1ccccc1)c1ccccc1 473249933 ZONIIHRGZBJQKG-UHFFFAOYSA-N 427.503 6.984 30 1 IKEF Fc1cc(Br)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1 587093683 PZSWYZQJWMRFPO-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587569573 GRZRVNCVOIEPHQ-NAKRPHOHSA-N 449.462 5.642 30 1 IKEF CS(=O)(=O)c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625808 NQEXGICHKXZKCL-UHFFFAOYSA-N 425.325 5.415 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C#N)c2ccccc2)N1 587733071 NNKYCBDOYNTBMW-AAORUROXSA-N 435.340 5.673 30 1 IKEF CC1(C)CCc2[nH]c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3c2C1 587886187 GCRQCQHYNNTUFG-UHFFFAOYSA-N 439.386 5.700 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@]4(C)CCC(=O)O4)CC[C@@]32C)[C@@]1(C)CCC(=O)O 685935304 LEKUPXHLKIIVCR-KHZBVFSQSA-N 430.629 6.388 30 1 IKEF biogenic,in-vitro C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@H](c1ccccc1)n1ccc2ccc(Cl)cc21 1857608446 VSSWGIWCMUHXLW-UNMCSNQZSA-N 437.923 5.183 30 1 IKEF CCCCCCCCc1ccc(-c2ccc3c(=O)n(C[C@H]4CCCO4)c(=N)[nH]c3c2)cc1 1857642867 SNEOTYPQBVLWFB-HSZRJFAPSA-N 433.596 5.558 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356694780 IGSHUKWRIPUVMM-BBUBQBMYSA-N 440.756 8.415 30 1 IKEF O=C1/C(=C2\Sc3c(ccc(Cl)c3Cl)C2=O)Sc2c1ccc(Cl)c2Cl 6002615 LQBJALMMLCOKRD-FOCLMDBBSA-N 434.152 6.789 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]32C)OC1=O 28568476 NFEAURPDDCSCJD-QZEJWMMASA-N 426.597 5.025 30 1 IKEF N#Cc1cc2nc3ccccc3c-2n(-c2ccc([N+](=O)[O-])cc2)c1Nc1ccc(Cl)cc1 34573982 WHBPDIDISYXKJS-UHFFFAOYSA-N 439.862 6.307 30 1 IKEF CC(C)/N=C(\N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)NC(C)C)cc3)cc2)cc1 40379440 FTVYTODPEHWSPL-UHFFFAOYSA-N 428.584 5.500 30 1 IKEF CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NC(=O)/C=C/C(=O)O 43307876 GXPGFIHOYUJTOO-NJCFQMBCSA-N 445.644 6.420 30 1 IKEF Fc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)C[C@H](C(F)(F)F)O2 43365967 UDCBSRNVHZHPOZ-OAHLLOKOSA-N 427.291 5.392 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccc(Cl)cc12 53313294 XBVOYHLHXHBZQA-UHFFFAOYSA-N 425.879 6.179 30 1 IKEF CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1 66097619 OZIYWSQZVGOHTE-UHFFFAOYSA-N 446.594 5.968 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C 66262654 IWSQIMKLMWQADE-MOKAYLCWSA-N 428.657 5.849 30 1 IKEF in-vitro Cc1ccc(/C(=N/O)NCc2ccc(C)o2)c(Oc2ccc3oc4ccccc4c3c2)n1 72181694 MFPMGTWFTOJYJK-UHFFFAOYSA-N 427.460 5.909 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)cc1C 72183674 RMGZFSJHGIRNQM-ZFAUSGIKSA-N 425.598 5.861 30 1 IKEF N#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95570205 CEQJVFWGURJRCC-DSNGMDLFSA-N 441.531 5.473 30 1 IKEF C/N=C(/N=c1\sn(-c2ccccc2)c(=S)n1-c1ccc(Cl)cc1)c1ccccc1 103181474 PBOAWRLGOIOUJF-AIMKKSDKSA-N 436.993 5.690 30 1 IKEF CCCCCCCCOc1cc2nc(C3(F)CCCCC3)[nH]c2cc1Br 587131329 FICRSINCPVEIEP-UHFFFAOYSA-N 425.386 7.194 30 1 IKEF C[C@@H](C#N)c1cccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 587188507 RULHQRSWTSIBEK-HNNXBMFYSA-N 432.321 6.198 30 1 IKEF C=C(C)Cc1c(C)nc(SC[C@]2(C(C)(C)C)NCCc3c2sc(C)c3C)nc1O 963031066 SRNFXYWGJGGNKL-QHCPKHFHSA-N 431.671 5.467 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCC(=O)/C2=C/Nc1ccc(Cl)cc1Cl 963233759 DDZVXCDVIWASEW-OIXBNQEXSA-N 443.418 6.594 30 1 IKEF CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ncccc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c1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1 13606251 ORLBSUXVKNWEPA-UHFFFAOYSA-N 425.484 5.548 30 1 IKEF CC(C)(Cc1ccccc1C#N)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740494 JGIUOLFFELZEED-JDNPSXFASA-N 434.536 5.063 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc(F)c(F)c1)c1ccc(C#N)cc1 27706784 GXYWBGKTKUECRM-AREMUKBSSA-N 440.453 5.415 30 1 IKEF CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 28825145 QSADIYOOZUGQQY-UHFFFAOYSA-N 435.370 5.681 30 1 IKEF CCC/C(=N\OCC1CCCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28976910 OWVAIDBZECIQJO-XQNSMLJCSA-N 440.915 5.703 30 1 IKEF CCCCCCCCCCCCCC[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O 43439819 NOPDQVVVHKHWLB-HXUWFJFHSA-N 442.684 5.036 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](O)CC[C@@H](O)CCCCCCCCC 86046411 IZOYMTNZFDZTAL-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic COc1ccc(OC)c(/C=C/C(=O)c2cc3c(c4c2OC(C)(C)CC4)OC(C)(C)CC3)c1 95592572 BFVBQJOGZZFFHD-VQHVLOKHSA-N 436.548 5.807 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 104070771 JZQPFJUIPZDCAL-OMSIWZRRSA-N 425.525 5.593 30 1 IKEF C=C([C@@H](C)CC)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118938644 OERZNDZNQUPHIT-RDXSSTTDSA-N 426.729 8.191 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(C)C 135655022 IULLRLIZPZAIAB-OLFJSBBZSA-N 428.701 7.204 30 1 IKEF C=C([C@H](C)CC)[C@H](CC)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169621393 XRLIJRWJZTXDCV-OXERCVOSSA-N 440.756 8.581 30 1 IKEF FC(F)(F)Oc1ccc2c(-c3nc4cnc(C(F)(F)C(F)(F)F)cc4[nH]3)n[nH]c2c1 587126629 DKMDWJNOPVBFNH-UHFFFAOYSA-N 437.250 5.054 30 1 IKEF C=CCc1ccccc1OCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587441116 CWEBNVNGYHHXDN-SKCUWOTOSA-N 442.511 5.500 30 1 IKEF C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCCC 587795046 QBZZVTDLEXAGQP-JLCFBVMHSA-N 448.376 5.738 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587826540 HWUUGFROLSKUIX-IPQOISQHSA-N 442.328 5.195 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1NC(=O)OC(C)(C)C 587881306 TWSHVQWSVLAKSA-UHFFFAOYSA-N 447.362 5.359 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(OCc2ccccc2)ccn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c2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)CC1 45201308 QPDAKIJQWAUMPA-UHFFFAOYSA-N 439.538 5.067 30 1 IKEF CCCCCCCCCCCC[C@@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)O 100051090 CHHPAKDBYQWWTL-XMMPIXPASA-N 434.617 7.052 30 1 IKEF Cc1cc(C)c(C2=C(C(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)C3(CCCC3)OC2=O)c(C)c1 103185071 FREOMFUDEGZJDT-OXJNMPFZSA-N 447.402 6.395 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937478 FVWJYYTZTCVBKE-AFBXKACLSA-N 442.728 6.997 30 1 IKEF endogenous,in-man C=CCN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3[C@@H](C)C[C@@H]12 169316340 UKZQKDJVXGRIRE-UPWJMNBHSA-N 441.744 7.731 30 1 IKEF CC#Cc1cccc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1Cl 169708793 OWDYFPYKCCMOHX-ZSPKOWADSA-N 445.994 5.494 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)C3=C[C@H](O)[C@@]21C)C(C)C 255218094 HNYHTTIKHMXVCJ-GUIKQWCHSA-N 430.673 5.498 30 1 IKEF CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 255284555 YJLQMFGPTAIORM-LFUUKBCJSA-N 442.684 6.972 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CCC=C(C)CC[C@H](O)[C@H](C)CC[C@H]12 299816734 NXAIHHHELDCRMP-NICVAUFZSA-N 446.628 5.837 30 1 IKEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc(Sc3ccccc3)cc2[nH]1 586909432 GDARDOMZPZZGNU-SANMLTNESA-N 434.605 6.364 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3c(N)cncc3OC)nc2cc1Br 587252972 VYUVQVZHJFDSKU-UHFFFAOYSA-N 447.377 5.718 30 1 IKEF C=CCCOc1cc(Br)ccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587457009 DHXCGFIPGWIOMO-NRFANRHFSA-N 431.326 5.769 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(F)(F)C(F)(F)C(F)(F)F)N1 587708956 GOXPKGFEVSYDHJ-KBUNVGBDSA-N 426.145 5.171 30 1 IKEF O=C1c2ccccc2C(=O)c2c1ccc1c2C(=O)C(=C2C(=O)c3cccc4cccc2c34)S1 2356311623 HVUVNUIHNRKCDW-UHFFFAOYSA-N 444.467 5.511 30 1 IKEF C=C1CC[C@@H]2[C@](C)(COC(=O)C(C)=CC)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356438341 BPGDTGZEHASUTP-UXLGTYSXSA-N 446.628 5.535 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@@H](O)C[C@@H]1CO 38791882 ORSCSDHDFAIZJY-PNPXQVCKSA-N 426.641 5.176 30 1 IKEF COC(=O)[C@@H](Cc1c(-c2ccc(C#N)cc2)sc2ccccc12)NCc1ccccc1 45385843 QCHLDZUCLDMKJC-HSZRJFAPSA-N 426.541 5.314 30 1 IKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2ccc(C#N)cc2)C1 82159517 YPPHWQKWCDCSMP-MJGOQNOKSA-N 443.551 5.180 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CC)sc1SCC 104085484 OFVOISOMXPDESJ-AZZGVMCLSA-N 433.639 6.430 30 1 IKEF Fc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cn2)c(F)c1 149811759 YJQZXLGMJDQQKZ-UHFFFAOYSA-N 440.269 5.334 30 1 IKEF C=C[C@@H](CCCCCC)[C@H]1C[C@@H](CCCCCCCCCCC)O[P@@](=O)(OC)O1 169293383 OFCMGUJOQUSWEE-CMSZEEODSA-N 430.610 8.609 30 1 IKEF O=C1C[C@H](c2c(Cl)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl 299830950 ZRTNLOXFIFZGMK-SNVBAGLBSA-N 433.278 7.021 30 1 IKEF Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)c4coc5cc(C#N)ccc45)c3n2)cc1 587277861 GFFKOKFVVSHVDI-UHFFFAOYSA-N 428.398 5.491 30 1 IKEF CCCCC1CCC([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587334517 IIIOPAFVOQUOEX-FRJKWMJJSA-N 435.539 6.539 30 1 IKEF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447170 MMNORXRFCQXFLO-JBKBRQMLSA-N 444.571 5.489 30 1 IKEF CCCCCCCCCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587525921 WOOIEWJAQDFILZ-MUUNZHRXSA-N 434.620 7.791 30 1 IKEF N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626977 ZLHQNKMUFRRYHS-UHFFFAOYSA-N 427.735 6.879 30 1 IKEF C=C(C)COCCNc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587755449 OKPSRMOVMIQOBT-QMHKHESXSA-N 447.392 5.391 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Br)s2)N1 587848970 QJKYASUZRQVNLC-ABKXIKBNSA-N 444.167 5.104 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)cc1F 587894108 TWEIKXVBORUYDO-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(C(F)(F)F)c1 587918007 XFVNLPXUKSBXGI-UHFFFAOYSA-N 436.598 5.372 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc([N+](=O)[O-])cc1)C(F)(F)F 963187177 HYMVRFLHULYOKR-PKTZIBPZSA-N 437.421 5.524 30 1 IKEF CCCCCCCc1ccc([C@@]2(c3ccccn3)c3ccccc3C[C@@H](C)N2CCC)cc1 963241160 LYRUFAYKACWEDP-NJHZRGNWSA-N 440.675 7.543 30 1 IKEF Cc1ccccc1/C=C1\CN(C(=S)Nc2ccccc2)C/C(=C\c2ccccc2C)C1=O 1857610436 GBBNWVXKCPAIMN-MUPYBJATSA-N 438.596 6.052 30 1 IKEF COc1ccc([C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857656295 MINBBKWEUIHJBK-FGZHOGPDSA-N 432.321 5.358 30 1 IKEF C=C1C[C@H](C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 2356341029 DRSLRMXARWULKF-CQSLBJJKSA-N 426.729 7.881 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CCC4=C(C(=O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356420583 HBNLGTQOVULHNC-UYFFKLODSA-N 440.712 7.348 30 1 IKEF C=C[C@](C)(C=C[C@H](C)CC[C@@H]1C(=C)CC[C@@H](C)C1(C)C)CCC=C(C)CC[C@H](C)C(=C)C 2356641656 XXQORUYLYHOQDQ-SWZUEVPTSA-N 438.784 10.499 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO)C(C)C 2356802053 QZOXZFRRUUGPTH-NXUKOMGLSA-N 446.716 5.968 30 1 IKEF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)O 2356857203 SHEXVLKGCVJHHF-AEGDHMEWSA-N 446.672 5.044 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O 26674907 UQVLTKFIRTZARY-OJRKAWJFSA-N 440.712 8.285 30 1 IKEF CC(C)C[C@@]1(C(=O)O)C[C@H](C#N)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1 33495794 HVHPUSJJNKGXHK-YJLYGGOZSA-N 439.581 5.037 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O 33965072 MBUIFNPNESWHQQ-LGKYDQOKSA-N 430.673 5.952 30 1 IKEF in-vitro CC(C)[C@H]1CC[C@H]2[C@]3(C)C[C@H]4O[C@@]45[C@H](CC[C@H]4C(C)(C)CCC[C@@]45C)[C@@]3(C)CC[C@]12C 39033981 IGKBLEWOHNKDGR-KCBMXMAWSA-N 426.729 8.265 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 58672673 RXVIHDNLTKWAIL-XKVVYUJYSA-N 431.661 5.800 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCC 86050731 UQSRQSQPEYAPQO-IZLXSDGUSA-N 426.770 9.110 30 1 IKEF endogenous,in-man N#Cc1ccc(Nc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)c([N+](=O)[O-])cn2)cc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c1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c(F)c1Nc1ccccc1 587067001 KPDPGAVFFUXZFH-UHFFFAOYSA-N 433.870 5.594 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\c1ccccc1)CCC[C@@H]2C=O 587822377 KCENBDFIAKXCQF-KVKHMBPGSA-N 428.345 5.400 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccccc2F)cc1 587894079 RWVCZAQGFRJYEY-UHFFFAOYSA-N 428.290 5.635 30 1 IKEF COc1ccc(COc2cc(C#Cc3cc(Cl)ccc3OC)ccc2C(F)(F)F)cc1 587913653 AVJMEELQNCDMJE-UHFFFAOYSA-N 446.852 6.355 30 1 IKEF COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21 963094216 BVLJAAHHOZODGT-AUUYWEPGSA-N 433.367 5.982 30 1 IKEF Cc1[nH]c(C(C#N)C#N)c(C#N)c1[C@]1(c2ccccc2)NCCc2c(Cl)cc(Cl)cc21 963121569 NOXZTXJYEGXPQE-XMMPIXPASA-N 446.341 5.070 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1OCc1ccncc1 963208875 UNILCRVRZARXTQ-PXJZQJOASA-N 431.539 5.873 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)cc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c1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CCC[C@H](C1)[C@H]34)/C(=N/C1CCCCC1)N2 36383000 FXJSWSIEIXSHNT-GJWMGYQWSA-N 434.628 5.422 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CF)COP(=O)(O)O 43481917 QCYIVIRLUVTLGV-SQUSKLHYSA-N 438.517 6.015 30 1 IKEF CC1(C)CN2C(CS/C(=N\C3CCCCCC3)NC3CCCCCC3)=CSC2=N1 49576822 DLOQISQLMPKGHJ-UHFFFAOYSA-N 434.719 6.149 30 1 IKEF C[C@H](c1ccccc1)N(Cc1ccccc1)/C(=N\c1ccccc1)SCc1ccccc1 82053687 WVXUCEFCKNTJBW-LYEHBBOLSA-N 436.624 7.871 30 1 IKEF NC1=C(C(=O)c2c[nH]c3ccccc23)[C@H](c2ccc(F)cc2)c2c(ccc3ccccc23)O1 84687251 UBHYCKGBYMGBGZ-XMMPIXPASA-N 434.470 6.038 30 1 IKEF CCCCCCCCCCCCCCCCO[P@]1(=O)CCCC(C(=O)OC)=C(C)O1 95572839 QMCPDNBHYPGXNA-SSEXGKCCSA-N 444.593 7.935 30 1 IKEF N#CC(CCCN1CCC(c2nc3ccccc3[nH]2)CC1)(c1ccccc1)c1ccccc1 114817166 PFHATMRNXNXSIS-UHFFFAOYSA-N 434.587 6.032 30 1 IKEF CCCCCCCCCCOC(=O)CCCCCC[C@H](O)CCCCCCCCC 158321295 XRFLBKBRZGDOLX-AREMUKBSSA-N 426.726 8.513 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 169321951 WFEVLBCTRWFQCC-FFKWLCHASA-N 448.688 7.535 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCCC(=O)O1 238782053 NKVQAXRLYFZVOT-NDEPHWFRSA-N 436.765 10.074 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]45C[C@]35CC[C@]12C 255220442 IXHACUTUTOCSJE-YUISJZPYSA-N 440.756 8.415 30 1 IKEF COc1ccc2[nH]cc([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2c1 587346905 NZNHZONLHGOYOB-AOYPEHQESA-N 442.446 5.189 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587902493 FUFWDSVUJFXEJD-UHFFFAOYSA-N 441.270 5.562 30 1 IKEF Cc1cc([C@@]2(CC#N)NCCc3c(Cl)cc(Cl)cc32)c(C)n1CCc1ccccc1 963103918 HAAJECKKOYXEGS-RUZDIDTESA-N 438.402 5.957 30 1 IKEF COC1=C(C(C)(C)C)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)C(=O)[C@H](C(C)(C)C)C1=O 963108236 NBUPLJGGHSSJRK-WAIKUNEKSA-N 438.395 5.095 30 1 IKEF Cc1cc(C)c2c(c1)CC(C)(C)C(=O)[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963207544 RBNHSBAIWMSASO-YZNIXAGQSA-N 434.583 5.821 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 1772592613 ZLENBWJAVXIUQZ-PDULHYRBSA-N 442.728 7.450 30 1 IKEF N#Cc1c(C(F)(F)F)cc(NCc2ccccn2)n2c1nc1cc(Cl)c(Cl)cc12 1857545283 IIDXIFLLPWJJRR-UHFFFAOYSA-N 436.224 5.692 30 1 IKEF Cc1ccc(O)c(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nc2-c2sc(C)nc2C)c1 1857555963 XJFHUSFRCOYLCR-VZUCSPMQSA-N 433.508 5.662 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356385214 JOLKQVLDUDGYNR-MHTRQLMVSA-N 428.701 7.204 30 1 IKEF C=C(c1cc(O)c(C)c(OC(=O)C(C)=CC)c1O)[C@@H](CC=C(C)C)OC(=O)C(C)=CC 2356582808 XUBMZAWDQXOIGJ-OAQYLSRUSA-N 428.525 5.525 30 1 IKEF C=C1C(OC(=O)C=Cc2ccc(O)c(O)c2)=CC(=O)[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@]21C 2356713257 COCOQHRWWNVESV-BIIVWMMYSA-N 436.548 5.536 30 1 IKEF COc1ccc(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC 6040811 SSJWRCJDABBSEM-AGWLWAPNSA-N 434.576 5.798 30 1 IKEF C=CC[C@@H]1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493628 MIPUTBSSNQTOCB-KRWDZBQOSA-N 426.354 6.742 30 1 IKEF Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)NO)cc1 28571984 MDLXNSIPBNZSHJ-MSOLQXFVSA-N 447.482 5.358 30 1 IKEF COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 34271131 KKHZFGDLQNWZMS-VAWYXSNFSA-N 427.456 5.446 30 1 IKEF C=CCN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3[C@@H](C)C[C@@H]12 36189465 UKZQKDJVXGRIRE-QKZDYFQLSA-N 441.744 7.731 30 1 IKEF C[C@@]1(c2ccccc2)CCNc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn21 40392718 DQTFFRVEBPRVQW-DEOSSOPVSA-N 432.449 6.173 30 1 IKEF CCCCCCC[C@H](CCC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)Cc1ccc(O)cc1 85510414 DUAHGPRCUDKXJO-MQCKAEGKSA-N 425.593 6.317 30 1 IKEF biogenic,in-vitro Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)o2)c([N+](=O)[O-])cc1C 96928282 SZPQOXLSBDUEDD-JAIQZWGSSA-N 437.452 5.502 30 1 IKEF CCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)(O)OCCN(C)C)O1 100043748 FITYMIMXOWPDRT-LEWJYISDSA-N 437.558 5.124 30 1 IKEF CCCCCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(C)=O)n(C)n1 103278801 SFTRDGXRVKJWLR-UHFFFAOYSA-N 444.535 5.006 30 1 IKEF CCCCCCCCCCNc1cncc(Oc2ccc(-c3ccc(C#N)cc3)cc2)n1 104932169 GNFPPRPMLVBKNP-UHFFFAOYSA-N 428.580 7.360 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@@]21C 118933924 AGHDZMKTPDANEA-ZHOISSLJSA-N 427.629 6.699 30 1 IKEF C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12 143829764 MNJCTXPKVQZKIR-UHFFFAOYSA-N 427.592 5.068 30 1 IKEF C=C1CC/C=C(\C)CC[C@@H](C(C)C)[C@H]2[C@@H]1O[C@H]1O[C@@H](C)C(=O)[C@@H](OC(=O)/C(C)=C\C)[C@H]12 238761220 KHODMBPNDVATHO-XGOCCDETSA-N 430.585 5.158 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 255207629 DSXMIKAVZFWLFV-CWSOLWDWSA-N 442.728 6.996 30 1 IKEF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587019061 UJRRYFGDFSOAQS-UHFFFAOYSA-N 438.343 6.062 30 1 IKEF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc(C#N)c(C#N)cc4[nH]3)c(Cl)cc12 587078474 SAINZAGVCXNWDG-LBPRGKRZSA-N 432.867 5.159 30 1 IKEF COc1cc2c3c(c1)O[C@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CCC6=C5CC[C@@]41C)[C@@H](C2)C3=O 587446227 BFKKPGKWSZZUJU-GQBRKJBISA-N 430.544 5.387 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2c1ccc2c(O)nc(O)nc2n1 587561503 IVWMDUMAWYJKPO-QOGBAZHWSA-N 433.552 5.052 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1cccc3ccccc13)N2C 653743803 YENIHISRLSWEEW-HHHXNRCGSA-N 445.607 6.479 30 1 IKEF COc1ccc2c(c1)[C@@](CC#N)(c1c([N+](=O)[O-])cccc1C(F)(F)F)N(C(C)C)CC2 962086787 CXVSPIULXHFDHJ-NRFANRHFSA-N 433.430 5.046 30 1 IKEF C=CCn1c(C)cc([C@@]2(CC#N)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1C 962640769 MHCSUOSPHOOTMS-GGXMVOPNSA-N 436.603 5.195 30 1 IKEF Cc1cc([C@]2(CC#N)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C(F)(F)F)o1 963190346 MUKUNYMISALIHY-UPVQGACJSA-N 435.449 5.887 30 1 IKEF CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[C@H](O)CC1(C)C 2356463957 SRFGYSDKAKCEJR-LJAQVGFWSA-N 444.659 7.530 30 1 IKEF C=C1[C@@H]2[C@@H](C(=CC)C(=O)[C@@H]2OC(=O)[C@@H](C)CC)[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC 2356503899 XTQQLVJPORCMAK-SJUYVFRKSA-N 430.585 5.206 30 1 IKEF C=CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC 2356696831 UWDZJNFXKQUETF-UHFFFAOYSA-N 432.821 11.891 30 1 IKEF CC(C)CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2CC(C)C 199723391 OKIQBSRHXBDWPA-AWEZNQCLSA-N 442.552 5.307 30 3 IKEF O=C1/C(=C/c2n[nH]cc2-c2ccc(Cl)cc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 5801194 SQTAUNOVHULWLQ-VNSJDZJPSA-N 439.902 5.471 30 1 IKEF COc1cc(C)c2c(c1)CC[C@@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@@]3(C)C1)O2 15044786 HISWTECQBAVTJH-HZFUHODCSA-N 440.624 6.104 30 1 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 15107238 FBGUGCFBJJKKCK-CPXGLXNFSA-N 428.569 5.126 30 1 IKEF endogenous,in-man COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1 28476705 WJGQFVZGJAIUNP-WLRTZDKTSA-N 441.314 6.542 30 1 IKEF Cn1cncc1[C@@H](OCc1cc(C#N)ncc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 29336749 HKVTXPJKYGMKNK-VWLOTQADSA-N 439.906 5.185 30 1 IKEF N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1 29483099 XKGRJLFRTKBNGI-OUKQBFOZSA-N 440.591 5.219 30 1 IKEF CC1=C[C@@H]2/C=C/C[C@H](C)CCCC/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 33955185 ILSZZTCTDIUCOJ-KYRZWPQYSA-N 431.620 5.824 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 40165481 GFGANDKVOKQAGH-LNZSJIOHSA-N 426.685 7.268 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C#N)cc1 43599014 DUMKIWGSKVCGLN-UHFFFAOYSA-N 438.578 7.935 30 1 IKEF COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(-c4ccccc4)o3)c(OC)c2)cc1 66252471 VWABHMNLYUOSIZ-RIYZIHGNSA-N 442.471 5.229 30 1 IKEF CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)/C(C)=C/C[C@H]12 85531656 VRGWBRLULZUWAJ-VZTKUZOSSA-N 444.612 5.757 30 1 IKEF biogenic,in-vitro N#Cc1ccc2nc(NC3CC3)c(N3CCC([C@H](F)c4cc(F)ccc4F)CC3)nc2c1 144301376 VUOVMJXZUQQKMR-QFIPXVFZSA-N 437.469 5.281 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169319105 OPEDKDZTBILGTO-JWQDSGCBSA-N 430.677 5.601 30 1 IKEF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@@H](C(=O)CCCCCCCCCCCCCCC)C1=O 169693632 YMGSVIMGHXFXPY-QYFCPYRKSA-N 434.686 7.387 30 1 IKEF COC1=C2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O 299848814 RNLBDCVPTVOGMV-UQIKSLRPSA-N 438.564 5.206 30 1 IKEF C[C@]1(c2cccc(-c3cccc(C#N)c3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332810 DQDBBMNVJWXFDF-LMSSTIIKSA-N 449.481 6.344 30 1 IKEF N#Cc1ccc([C@]2(c3c(N)sc4c3CCC4)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587535244 JOQOTPXMMJMNAI-MHZLTWQESA-N 440.568 5.478 30 1 IKEF N#CC[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557980 UIFRHQJQUALIEC-SIKLNZKXSA-N 441.361 5.062 30 1 IKEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1Nc1ccccc1 587877790 VENFUICGIBXFBT-UHFFFAOYSA-N 434.326 5.319 30 1 IKEF C[C@]1(C=C(C(F)(F)F)C(F)(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962957861 OPNDLKIPGQISDQ-OAHLLOKOSA-N 447.341 5.623 30 1 IKEF COc1ccc(Oc2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)cc1 963210255 ZCOLUEGPOUGYQF-XZWHSSHBSA-N 446.550 6.700 30 1 IKEF N#CC[C@]1(c2ccc(C(F)(F)F)c(Br)c2)NCCc2cc(Cl)ccc21 963390669 MTAFNBFLCYYEHH-QGZVFWFLSA-N 429.667 5.424 30 1 IKEF CCCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1 1772607240 XWWHQZCOAQXCNH-UHFFFAOYSA-N 425.576 6.363 30 1 IKEF C[C@]12CC[C@H]3[C@@H](C(CCc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 1857580200 ZPVDGPIFJNHZML-GPVRXJBBSA-N 433.548 5.775 30 1 IKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCCC)c(NC(=O)OCCC)c1 1857608196 MQVFJCQAXLHYPM-UHFFFAOYSA-N 441.503 5.383 30 1 IKEF C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356516890 NPIVGUZJVICOLJ-RVKSJZTFSA-N 428.745 8.415 30 1 IKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)C(=O)C=C[C@@]43C)[C@@]1(C)C[C@H]2O 2356620996 KWNDBOQDSHKSCT-VIRJGQMVSA-N 438.696 6.980 30 1 IKEF CCCCCC/C=C\CCCCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1 43284838 BTDLQTCNFBQTTP-HJWRWDBZSA-N 431.661 7.097 30 1 IKEF O=C(C[C@@H](O)CCc1cccnc1)/C(=C\CCc1cccnc1)Cc1ccc(Cl)cc1 71340800 CFJBOWOCDXESTI-AJOVWWGOSA-N 434.967 5.185 30 1 IKEF Cc1ccc([C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3ccccc3)cc2C)o1 82065048 OECPDGOMRADDJP-BJKOFHAPSA-N 443.547 5.089 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccc(OC)cc2)c1 95573326 ZFJHGRJMAJOSFG-DEOSSOPVSA-N 431.532 5.139 30 1 IKEF COc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1OC 102231889 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C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2Oc2ccc(C#N)cc2)N1 587739455 GZPKINAQBKKTDX-LFVRLGFBSA-N 437.312 5.876 30 1 IKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1Cl 587877405 ITXFIQSLBRYLED-UHFFFAOYSA-N 445.571 5.428 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1OC(=O)OC(C)(C)C 587910488 DMCOVZNUGCPAFL-UHFFFAOYSA-N 438.705 5.220 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(SCc2ccccc2)c([N+](=O)[O-])cc1F 587915651 RMDTZHBUYNWQFX-UHFFFAOYSA-N 427.884 6.088 30 1 IKEF O=C1CCC[C@]2(NCCc3cccc(-c4ccccc4)c32)/C1=C\Nc1ccc(Cl)cc1 962660455 CHRGPYAJVARSAV-HCWVEKLQSA-N 428.963 6.097 30 1 IKEF N#CCCCCC[C@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968689 DHFOQDSCXDFAHS-XMSQKQJNSA-N 436.861 5.074 30 1 IKEF Cc1ccccc1COc1cccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963193004 JQUCGSVQIXYSTE-JSOSNVBQSA-N 444.578 6.786 30 1 IKEF O=c1c2ccccc2oc2cc(OC[C@H]3CO3)cc(OCc3cccc(C(F)(F)F)c3)c12 1772573228 OTRQVGDOXSPZLE-KRWDZBQOSA-N 442.389 5.322 30 1 IKEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1 2356301645 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441.596 5.619 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 33820612 FPGXQODNUNHTTC-OTTZFBRQSA-N 426.729 8.191 30 1 IKEF Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)Nc5cccc(C#N)c5)cc4)s3)[nH]c12 45196149 NCOXGUCLAJTIOB-UHFFFAOYSA-N 449.539 6.783 30 1 IKEF C#Cc1ccc(SCc2ccc([C@]3(CC)Oc4ccccc4-n4cccc4C3=O)cc2)cc1 66123043 MJWGUVJZHMSZLC-LJAQVGFWSA-N 449.575 6.632 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2F)cc1 82155424 RMKQTQVFCUESQF-BGPZFKCKSA-N 444.502 6.318 30 1 IKEF CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3ccc(N(C)C)nc3)ccc21 96258404 AESUMZVPDCXARG-UHFFFAOYSA-N 434.672 6.972 30 1 IKEF CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 205648422 FFKIQLXJMQUBQZ-VZKANOSDSA-N 426.685 6.980 30 1 IKEF C[C@H](CC[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)[C@@H]1C[C@H]1C 255246263 NKTPEAKMVXOVEA-WUPZZWRGSA-N 442.684 5.881 30 1 IKEF 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in-vitro Cc1c(NCc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 28569386 HXKOQMDEXFGKGR-UHFFFAOYSA-N 445.526 6.662 30 1 IKEF CC/C(=N\Oc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977178 QLTBQIZHIATQDA-HYARGMPZSA-N 441.258 5.448 30 1 IKEF COc1cc(OCC(=O)O)c(/C=C/C(=O)c2ccccc2)cc1-c1cc2ccccc2s1 29310772 RILPARQSVNOCMD-VAWYXSNFSA-N 444.508 5.936 30 1 IKEF CCCCCCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2 36349377 QZADXWOGWYMHCN-UHFFFAOYSA-N 429.689 8.293 30 1 IKEF CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](C[N+](C)(C)CCCO)O1 42784487 PUDGBVUURNRPRN-IZZNHLLZSA-N 428.722 6.448 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C)OCCCCC 43226799 VWRVPJVSJBKIFH-HHHXNRCGSA-N 444.834 8.483 30 1 IKEF CCCCCC/C=C\C[C@H](CCC[C@H](CCc1ccccc1)CC(=O)O)CCC(C)C 85506049 MTZGAGHRRROZFS-MJDUSFNCSA-N 428.701 8.850 30 1 IKEF biogenic,in-vitro O=C(/C=C/c1ccc2ccccc2c1)c1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1 169306871 ZYHYDQMXRAFQQX-AYKLPDECSA-N 438.526 7.785 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255204277 CTSXUIWIOTUWDC-HWCYQCNYSA-N 442.728 6.996 30 1 IKEF Cc1cc(F)c2[nH]c(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2c1 587112196 QIDUTPIZQVLBGM-UHFFFAOYSA-N 438.346 7.382 30 1 IKEF CCCCCCCC(=O)NCCCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587228239 KOXXBFNIZOQBAH-UHFFFAOYSA-N 434.609 6.249 30 1 IKEF C[C@]1([C@@H](C#N)c2c(Cl)cccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544162 MAWAHFOYCQUROE-MHALITNNSA-N 440.282 5.727 30 1 IKEF C=C[C@@]1(c2ccc(CCCCCC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816680 ZUCWJVWTDTWYRV-XDHUDOTRSA-N 430.405 6.675 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C\c1ccccc1)CCC[C@@H]2C=O 587818878 GEELUALSYCJPGZ-CFPCGMBCSA-N 428.345 5.400 30 1 IKEF C=C1[C@H]2CC(=O)C3=C4C(=O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O 2356795768 MKWCFPXSWQOSTJ-MPVAHCMOSA-N 440.668 6.303 30 1 IKEF C[C@@H](CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Oc1ccccc1C#N 198906841 UVWTYPLLAWGIDG-QHCPKHFHSA-N 440.587 5.364 30 3 IKEF CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1Cl 6265636 OENLUNJJUNTBDL-OAQYLSRUSA-N 427.972 6.552 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)NCCc2cccc(Cl)c2Cl)c1 27713536 XARUYIWSLKRYHV-LJQANCHMSA-N 438.398 6.165 30 1 IKEF Cc1ccccc1N=C1Nc2ccc(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 36383177 PYFPYXQWRUBBRQ-OWSUPEKWSA-N 448.998 5.766 30 1 IKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1F 38149581 GRHJBBHWINXXFX-UHFFFAOYSA-N 428.307 6.178 30 1 IKEF CC1=NN(/C(C)=N\OC(=O)c2cccnc2)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40866691 ZEGHYHRALOHPSJ-APYOZOMWSA-N 446.482 5.113 30 1 IKEF CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Cl)n1 40867073 ZUEYEIKQOXWITG-UHFFFAOYSA-N 430.899 5.908 30 1 IKEF CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)c(C(C)C)c1 102958791 YKFIGPHOAFYJHB-WRUXEAPUSA-N 432.674 6.537 30 1 IKEF C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O 106375872 QYPGFMLLGVPVHG-IPFQZCJUSA-N 430.585 5.524 30 1 IKEF CCCCc1cc(=O)oc2cc(OCc3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)ccc12 586919272 YRUYLIKTOPEMJS-UHFFFAOYSA-N 441.409 5.481 30 1 IKEF CCCCCCCCCCCC[C@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587100670 OCAUFMYSQKXYSV-QFIPXVFZSA-N 439.643 8.705 30 1 IKEF CCCCCCC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609252 NXPNIUZSEZRVDC-SHQCIBLASA-N 432.516 6.315 30 1 IKEF C=CCc1cccc2nc(C3(C[C@@H](CCC)C(=O)OCc4ccccc4)CCCC3)[nH]c12 587781642 MCQDMMFWTJBMAM-HSZRJFAPSA-N 430.592 6.653 30 1 IKEF CC(C)(C#Cc1ccc(-c2ccc(Nc3ccc(C(F)(F)F)nc3)cn2)cc1)CC(=O)O 1857751858 BDFOGHUNQOARBI-UHFFFAOYSA-N 439.437 5.758 30 1 IKEF C=C1CC[C@@H]2[C@]3(C)C[C@H](C[C@H](C)CO)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356327547 CYSPQTZOJNHPSJ-GAXFVIFTSA-N 444.612 5.070 30 1 IKEF Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1cc(Cl)ccc1Cl)c1ccccc1 17188659 YTGGRSMFHXTHKG-KOUWUHRQSA-N 436.302 6.006 30 1 IKEF CCCCCCCCCCc1cc2cc([C@H](C)N(O)C(=O)CCCC(=O)OC)ccc2o1 36241745 QNVZXMPQRYPJPM-FQEVSTJZSA-N 445.600 6.738 30 1 IKEF CSC1=N/C(=N\c2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(O)cc1 39777821 MSYGGEMGJUAKEY-COOPMVRXSA-N 449.664 7.253 30 1 IKEF Cc1cccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)c1 95597218 IRNJHPZGLPFAHN-DEOSSOPVSA-N 431.469 5.628 30 1 IKEF CSc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@@H]2c2ccccc2OC(C)C)cc1 96176825 INJYQXWFFXELNR-NRFANRHFSA-N 425.550 5.321 30 1 IKEF COc1cc(/C=C2\Oc3cc(OC)c(C)c(OC)c3C2=O)ccc1OCc1ccccc1 103191148 DXPHYFWTFXCQPM-QRVIBDJDSA-N 432.472 5.216 30 1 IKEF C=CCn1c2ccccc2c2nnc(SCCNc3ccnc4cc(Cl)ccc34)nc21 103225732 CDGVWCQQXQQYHV-UHFFFAOYSA-N 446.967 5.571 30 1 IKEF N#Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)[nH]c1-c1ccc(Br)cc1 103275561 PSIQDESNSKIKAQ-UHFFFAOYSA-N 434.215 5.587 30 1 IKEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(OCCN4CCCCC4)cc3)c2O)O1 169335173 DMRLOEVQZCRMFK-XYOKQWHBSA-N 433.548 5.337 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(F)cc2)c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endogenous,in-man C=C[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587677872 IVOIDOANGGEDDM-ADLMAVQZSA-N 425.139 5.315 30 1 IKEF C=CCOc1c(Cl)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587697456 WGBRIFRSNCRWNC-WYRIXSBYSA-N 440.740 5.439 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@]2(C#N)Cc2ccc(F)cc2)N1 587734552 NZKAGVRNNVEDTO-ZLUZWTFRSA-N 431.324 5.393 30 1 IKEF C=CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OC 587793403 DXCUXXZBWAEVMY-LRTDBIEQSA-N 434.349 5.348 30 1 IKEF O=Cc1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587885641 ANGIDVMBJWPXCR-UHFFFAOYSA-N 438.310 5.309 30 1 IKEF CCCCCCCCOc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1Br 587964022 YKKLVNCSLBWHEM-UHFFFAOYSA-N 449.477 7.824 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C(=O)C[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356392805 PTHAFFCJPZUCOQ-ZYDHURSLSA-N 440.712 7.204 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@@H](C2(c3ccccc3)CCCC2)[C@@H](CC(=O)O)C1 2356779042 JXFMSYQRXUUOOG-STROYTFGSA-N 438.696 8.703 30 1 IKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356780302 SCDUGZFHGHQTAA-BLCQDRMVSA-N 447.663 5.762 30 1 IKEF CCOC(=O)CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1ccccc1)n1ccnc1 13738933 SSQTYYCKNNMROC-BYWRHQNTSA-N 425.573 5.353 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)[C@@H]1C#Cc1ccccc1 26578405 ZRZNQQKUQJSWCU-XIPYDIPCSA-N 431.557 5.626 30 1 IKEF Cc1[nH]c2ccccc2c1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 30295275 XIVDZQQARCPIPT-QQXSKIMKSA-N 434.507 5.595 30 1 IKEF COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C#N)s3)c2cc1OC 35998102 BZBMOPSPBONMHV-CYBMUJFWSA-N 439.924 5.769 30 1 IKEF CCCCCCCCCCCCCCCC(=O)c1c(O)oc(COS(C)(=O)=O)c1O 36176157 IUEMBSVOQDIHMO-UHFFFAOYSA-N 446.606 5.831 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)O[C@@H]1CCC[C@H]1[N+](C)(C)C 43640872 CAVJXDROZHJGQB-DNQXCXABSA-O 448.649 7.229 30 1 IKEF CCCCCCCCC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1 64274661 DCMASEXZHXJMLA-JOCHJYFZSA-N 446.513 6.352 30 1 IKEF C=CCc1cc(-c2ccc(OC)c(CC=C)c2)c(O)c(-c2ccc(OC)c(CC=C)c2)c1 84596212 RMLGFOIKWNFTJX-UHFFFAOYSA-N 426.556 6.929 30 1 IKEF CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 84741159 DZFSCWMNTBYUGX-OBGWFSINSA-N 441.549 5.389 30 1 IKEF CC[C@H](C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O 100898925 NKIIJKJDZMTKRK-IBGZPJMESA-N 430.569 6.953 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)c(OC)c1 103906140 JNPKZVFSYMMMML-HSBRJCCXSA-N 427.541 5.490 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 119290833 HXIUWYSJPGHECU-RNCBGAICSA-N 428.657 5.657 30 1 IKEF in-man N#C[C@@H](c1ccnc(NCCc2ccc(Cl)c(Cl)c2)n1)c1nc2ccccc2s1 137690379 XZAGVZYGZSTVEC-AWEZNQCLSA-N 440.359 5.703 30 1 IKEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 169371533 KNQOBWUXXIJEBX-SOHADDRNSA-N 434.592 5.456 30 1 IKEF C=C(CCC(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255209087 FFYCAVYHCJDJRI-UEBIAWITSA-N 440.756 8.415 30 1 IKEF N#Cc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2c1 586965084 FREVAMNKDSZTNJ-UHFFFAOYSA-N 446.923 5.280 30 1 IKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1oc(-c2ccccc2)nc1C#N 587859654 GNNHYLPSFNVAJB-UHFFFAOYSA-N 425.275 5.771 30 1 IKEF CCC[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)NCCc2c(Cl)cc(Cl)cc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c1ccccc1)(Sc1ccc(C)cc1)C(F)(F)F 1865010 XRCRVYIEBLZMFR-AZUAARDMSA-N 425.472 5.209 30 1 IKEF COc1ccc(CCN(C)CCCC(C#N)(c2ccccc2)c2ccccc2)cc1OC 29395718 KEJJWQZEWFJNNV-UHFFFAOYSA-N 428.576 5.468 30 1 IKEF N#Cc1c(-c2cc(Cl)c3c(ccn3CC3CC3)c2)ccn2c(CC(F)(F)F)cnc12 68206796 CLPQGMOACOHIET-UHFFFAOYSA-N 428.845 5.996 30 1 IKEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1 71329456 GOEOSXUHHFXTAK-CPSCNVPRSA-N 444.419 6.601 30 1 IKEF Cc1c(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1C 586914383 VQIDNKXVCSRSHL-OAQYLSRUSA-N 433.390 5.592 30 1 IKEF FC(F)c1nc(-c2ccccc2)sc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587127921 BYTHEFANAQUKOS-UHFFFAOYSA-N 446.351 6.340 30 1 IKEF C=CCOc1cc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587540787 BSYCMJYRAAVRCU-XUZZJYLKSA-N 438.863 5.322 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587825829 FPSYOTDJYOPBTR-IPQOISQHSA-N 442.328 5.195 30 1 IKEF CCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@@H](CCc1ccccc1)CC(=O)O 2356321071 MBIKVFQAWGBHEU-OIKPOIBNSA-N 429.689 7.398 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C=O)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 2356349716 MKMLAQLNFVFNRK-JXIREUOWSA-N 442.728 7.738 30 1 IKEF C=C(C)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)CC 2356393930 YBPSUBLFUVQASO-GQCBCGMCSA-N 444.700 5.887 30 1 IKEF CC1=C(C)C(=O)O[C@H]([C@@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356448607 JDUIGAYKAPJCHV-UWWZDMEYSA-N 436.592 5.089 30 1 IKEF CC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@]35CC[C@]12C 2356538086 RAXVMQSGYOTCDT-PUCAEXMLSA-N 427.629 6.049 30 1 IKEF C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356657273 AENJXYQUUKMTKX-OVUHRKAWSA-N 426.685 7.124 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356670528 RHQVURMSSJFKAS-LYJRTGRRSA-N 442.772 8.661 30 1 IKEF C=C(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356684373 QHFSDWMTGMEFSZ-LERQRFRNSA-N 428.701 6.750 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356727442 OBPSJJZSNBBGAY-PDSJWSLMSA-N 440.756 8.415 30 1 IKEF COc1cc(C(=O)C=Cc2cc(O)ccc2O)c(O)c2c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c1ccc(C#Cc2ncnc(NC3CCCCC3)c2-c2ccc(Cl)cc2)cc1 28646481 SVETZGCVGDLYIP-UHFFFAOYSA-N 430.983 6.007 30 1 IKEF C#C[C@H](O)/C=C/CCCCCCC#CC/C=C/CCCCCCCCC/C=C/[C@@H](O)C#C 40846763 KNPRZNJIIPJQLW-ILKUGHOZSA-N 436.680 6.888 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](COC)C[N+](C)(C)CCCO 43226629 LTOHNLDDTDALCR-AREMUKBSSA-N 446.806 6.922 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCCC 62233926 LYSGEHYFDZAOAX-HTXNQAPBSA-N 434.837 12.115 30 1 IKEF in-vitro Cc1ccc(CS/C(=C/c2ccc(O)c(O)c2O)C(=O)c2ccc(Cl)cc2)cc1 64527680 JJIVPHLGWKUSQZ-UDWIEESQSA-N 426.921 5.922 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCC[C@@H](O)CCC 86046312 IUWQQWPGZOZKDP-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic Cc1nnc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[n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c1cccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c12 586968601 PJIGBRMUVHLNNQ-IRXDYDNUSA-N 445.592 5.141 30 1 IKEF Fc1cnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586977071 UGBDRIJLKJJUBA-UHFFFAOYSA-N 444.695 5.626 30 1 IKEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4c5c(nc6cccc7c6c5CC7)[C@H](C=O)C[C@]4(C)[C@H]3CC[C@@]21C 587216064 RNXCMTFZNWHZCG-TZWXQQQKSA-N 443.631 6.097 30 1 IKEF O=C(O)Cc1c(-c2ccc(Cl)c(F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625317 BDPDZUALHBZXFG-UHFFFAOYSA-N 439.714 6.292 30 1 IKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCCC 587795043 QBZZVTDLEXAGQP-FPTDNZKUSA-N 448.376 5.738 30 1 IKEF CCOc1cc([C@@]2(CC#N)N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc(OCC)c1OCC 962952031 JUAJKVQKVFVDAN-UZTOHYMASA-N 447.579 5.446 30 1 IKEF COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]2(C)O3)cc1 1857576287 BOMYZLARCFYSCM-RGXZNCPUSA-N 434.532 5.207 30 1 IKEF C[C@H](C=O)CCCCC[C@H](CCC[C@H](C=CC(=O)O)CCCO)Cc1ccc(O)cc1 2356368302 JPVGRIIONABACJ-RJGXRXQPSA-N 432.601 5.536 30 1 IKEF CC(=O)O[C@@]1(C)CCCC(C)(C)[C@@H]1CC(=O)C(C)=CCCc1coc(Br)c1 2356514594 IZLCQKRXVCLETG-UGKGYDQZSA-N 439.390 6.028 30 1 IKEF COc1cc(/C=N\OC/C=C/C=C(\C)CC[C@@H](O)c2cccs2)cc(OC)c1OC 13473251 DHZDJFQCAFAICW-HSOIGSSQSA-N 431.554 5.141 30 1 IKEF CC[C@@]1(C[C@@](O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21 28826148 CUMVJZLXAHCFDC-ZEQRLZLVSA-N 426.482 5.950 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 40646260 WHWKLKACDYYBGB-NKIMUXETSA-N 442.684 6.261 30 1 IKEF CCCCCCCCCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 43491385 OWMSLBRCNNBLRQ-UHFFFAOYSA-N 448.651 7.183 30 1 IKEF Cc1ccc(/C(=N/O)NCc2cccs2)c(Oc2ccc3oc4ccccc4c3c2)n1 72183035 DDKFRVKBFHUBCL-UHFFFAOYSA-N 429.501 6.069 30 1 IKEF O=C1CCCCCCCCCC[C@]2(CCCN1)N=N/C(=N/c1ccc(Cl)cc1)S2 103202281 RGQHPTBFXHSNIL-JSIHEXFSSA-N 435.037 7.034 30 1 IKEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 118937334 HXIUWYSJPGHECU-VXNRVGOSSA-N 428.657 5.657 30 1 IKEF endogenous,in-man Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 169312722 JQAHQHQFMPRYPE-DHZHZOJOSA-N 445.397 5.094 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 257509881 PCIZFQVDNDHRPP-BQUDWFAVSA-N 428.657 5.657 30 1 IKEF endogenous,in-man CCCCCCCCCCCCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991401 LZNMOXORIATPAX-UHFFFAOYSA-N 429.604 7.924 30 1 IKEF CCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521783 GHBWUUHLUMXZRM-SSEXGKCCSA-N 432.648 8.347 30 1 IKEF COc1ccc([C@H](C#N)[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1 587698959 WKTWYLPAHKCMJU-LQGCGHSZSA-N 437.740 5.307 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587705750 OJBIXBXJSWBFLN-ZRNGKTOUSA-N 441.127 5.252 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587734826 WEZZGHXNSICWTP-QKFKETGDSA-N 439.303 5.425 30 1 IKEF CCc1cccc2c([C@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12 587801248 FEYHQXODEPXNAH-MCMMXHMISA-N 426.333 5.323 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2cccs2)N1 587852469 LHXVQHKNWBSSBG-BUXKBTBVSA-N 445.361 5.050 30 1 IKEF CCOC(=O)[C@@]1([C@@H](C#N)c2ccc(Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962664242 IQNXJFNBNRASNY-OZXSUGGESA-N 430.935 5.218 30 1 IKEF CCCSc1nc(C)c([C@]2(C)c3cccc(Br)c3CCN2C)cc1C#N 963271550 VVFFJWRNLOBDQG-NRFANRHFSA-N 430.415 5.278 30 1 IKEF CC(=O)OCC1=CC[C@H]2[C@](C)(C(=O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@H]1C=O 2356791004 GHGWPBXMZIVIFF-OQRALCPLSA-N 428.613 5.539 30 1 IKEF C[C]1C=CC(C)=CN1CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1 2356834920 PTBQAPJWYOFIMX-UHFFFAOYSA-N 440.867 5.300 30 1 IKEF Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1 13304960 UGVZCUFTNQCSKG-MFKUBSTISA-N 425.448 5.179 30 1 IKEF CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O 34800441 HRDMQXHVDZIOGQ-SQDYMIEOSA-N 436.633 6.191 30 1 IKEF N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@@H]4CC[C@H]5CCCC[C@@H]5C4)cc3)nc2c1 66112529 RNDUTQGBXOLVIB-SYYKKAFVSA-N 429.520 5.680 30 1 IKEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1c(C(F)(F)F)ccc(Cl)c1F 103276893 SQKDLBWWWOJETK-UWVGGRQHSA-N 441.852 5.691 30 1 IKEF C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C 238747131 CLHQWLNBKSRSPE-MGIZKUGISA-N 440.712 7.636 30 1 IKEF Cc1cccc(OCC(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)c1C 472780502 IGBGDUNRQDKLSQ-UHFFFAOYSA-N 431.573 5.819 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587772108 NMPPZFWIIIRRFV-DMZKTXOQSA-N 438.300 5.271 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)N1 587817722 ANLBJQWTDKWYTF-JCQPUDPBSA-N 434.393 5.845 30 1 IKEF CCCCCCCCOc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O 653823285 WORWXVWHWAGKAA-WMELPYIGSA-N 432.601 6.405 30 1 IKEF CCC(C)(C)C1=C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C(C)(C)CC)=CC1=O 962762558 JLTFPCVPTNJKGL-CLOONOSVSA-N 447.541 5.836 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CN1CCSC1=N)c1ccccc1 963187757 JIHQQNWNOFNBEU-AHKZPQOWSA-N 438.600 5.037 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccccc4)cc3O2)cc1 1857568537 YGNKLZIJYIQVSH-URXFXBBRSA-N 428.484 5.154 30 1 IKEF CC[C@@H](C)CC[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@@]21CC 2356340356 MVHFNHCLWXNERX-OLYWWELNSA-N 442.728 7.738 30 1 IKEF C=C(CCCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356464083 WOMSIWHHEDWDPC-PPJWLILNSA-N 426.729 8.335 30 1 IKEF CO[C@@H]1C2=C3CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O)C[C@]23O[C@H]13 2356630077 BJTPDQYXZBBHFO-KEVVOMMLSA-N 442.684 6.311 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3)C(C)C 2356707356 SJGDDDWMCGNKNE-KSSUOHJISA-N 442.728 7.306 30 1 IKEF COc1cccc(C=NC[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1O 2356737980 PFLCXOYUUHWAGR-ZNYZNOHDSA-N 439.640 5.984 30 1 IKEF C=C[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356808292 YQFHWUOYCYMCPJ-IDSDWFCOSA-N 428.701 6.772 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 17457198 NEQLEJMXGSDOED-NBNPCXBWSA-N 429.563 5.201 30 1 IKEF CC[C@@]1(C[C@](O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21 28826146 REOSGJSLYJEKCA-LOSJGSFVSA-N 440.509 6.258 30 1 IKEF CCCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC 36126880 UVKDPSCLAHIINX-AREMUKBSSA-N 425.657 6.978 30 1 IKEF CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 39181694 UKMCCFHULJHJNS-MOZWSCHGSA-N 426.685 6.980 30 1 IKEF CCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1 40936344 XJSLJCYHZHBCHU-UHFFFAOYSA-N 431.540 5.201 30 1 IKEF CSC(=Nc1cccc(C#N)c1)N[C@@H]1CC(C)(C)Oc2ccc(Br)cc21 45386274 OJTPNKBZLKKMEM-QGZVFWFLSA-N 430.371 5.563 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C2CC2)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176572 KPVXHZAQDBFOOU-QFIPXVFZSA-N 431.513 5.303 30 1 IKEF C[N+]1(CC2CCCCC2)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101504993 GGNDUWYQTLHUAY-WAVZWVSBSA-N 427.656 6.854 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1Br 587880056 OZUDDZWWKSJUTC-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cn3ccc(C(F)(F)F)cc3n2)c1 587914706 LQTGDXUOQVPIPU-UHFFFAOYSA-N 426.825 6.082 30 1 IKEF O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cccc(F)c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c1cnc2c(Cl)cc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 14977402 VERMEYXVPILBCD-UHFFFAOYSA-N 438.293 6.303 30 1 IKEF CCC1(CC)C(=O)N(c2ccc(C)cc2)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1 49049241 MQNOMYXZAXKUJV-UHFFFAOYSA-N 431.483 5.582 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 85802122 QBTSBTDUYWYFAJ-XVWKQLFASA-N 426.729 8.955 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCC 86050733 UQSRQSQPEYAPQO-VSGBNLITSA-N 426.770 9.110 30 1 IKEF endogenous,in-man CN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2Br)cc1Cl 100802068 BGEBYGPQSRVDNN-FOKLQQMPSA-N 444.204 5.655 30 1 IKEF COc1ccc([C@@H]2Cc3ccccc3[C@H](C3=C(O)O[C@@](C)(c4ccccc4)CC3=O)C2)cc1 101018491 HZUHMPFCTIWWHP-PRNYMFJNSA-N 440.539 6.183 30 1 IKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 238762264 XWVVPZWKCNXREE-JBAFENNXSA-N 440.668 6.764 30 1 IKEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 473135514 IZAYQOKSONRKCE-OFMVJSOZSA-N 449.506 5.349 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)nc2c1 587067645 IXBWCWXRDXLNJR-UHFFFAOYSA-N 444.119 6.233 30 1 IKEF N#CC1(c2ccccc2)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587335569 KHRBXHRTRGSVDP-YXKBGSERSA-N 427.475 5.665 30 1 IKEF CN1O[C@]2(C=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCCc2ccccc2C1 1772656890 FIBXSMGYAQRUHJ-FQLXRVMXSA-N 433.555 5.219 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C[C@H](O)C(C)=CCC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356339614 QXSVGYIHTCMMOA-OUWPDEQOSA-N 444.744 7.840 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(C)CC[C@]12C 2356479193 GYUVZGGERRSPQY-FVRJUALRSA-N 436.636 6.605 30 1 IKEF CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)[C@@H](C)C2 2356486789 DQOFCGSBZMNJSK-VWLOTQADSA-N 442.728 8.719 30 1 IKEF CC(=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)[C@@H](C)C(C)C 2356598822 CFIYDDUFMVWJMO-FSRVXHOBSA-N 442.684 6.095 30 1 IKEF CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@@H]2c2c(C)cc(C)cc2C)N(c2ccccn2)N1 87711583 SNXOQKZVTWKKFJ-XMMPIXPASA-N 432.527 5.409 30 3 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13559168 RGXWUSMPBUPQSB-AREMUKBSSA-N 438.918 5.790 30 1 IKEF C[C@H](CCC(N)=[N+](C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 26003012 AOINZSOFZHURHQ-WCLKLNPZSA-O 443.740 6.142 30 1 IKEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@H](C)[C@@H](O)[C@@H](O)[C@]2(C)C1 34290601 XIOIYRAFJRKQEJ-ZVYCQVFISA-N 436.592 5.105 30 1 IKEF CCCCCCCCCCOc1ccc(Cc2cccc(C(=O)O)c2)cc1CCC(=O)O 43307462 PSLYQUXFVDAZPL-UHFFFAOYSA-N 440.580 6.512 30 1 IKEF Cc1nn(C)c(Cl)c1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3c(C)cccc23)cc1 96932585 BWPMHIJHGUCQJN-APBFJCRLSA-N 444.922 5.722 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1[C@@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(C)C 299850500 TXNNVGFGCZGHTJ-NIPQQMILSA-N 432.689 5.576 30 1 IKEF Clc1cc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586910240 HJYWQHLCALZCFM-LJQANCHMSA-N 439.781 5.628 30 1 IKEF CC(C)(C)c1[nH]c2ccc(C#N)cc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588473 KSFVCLSJRKHXOY-RCZVLFRGSA-N 438.483 5.746 30 1 IKEF N#Cc1ccccc1-c1ccc(Cn2c(-c3cscn3)nc3c(Cl)cccc32)cc1 1857621250 TWJVPUPAIVMXNV-UHFFFAOYSA-N 426.932 6.400 30 1 IKEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(c4ccccc4)CC3)c2O)c1 1857631328 VZPMGWPKJHAZEA-UHFFFAOYSA-N 440.587 5.544 30 1 IKEF COc1ccc2c(c1)CC[C@H](C[C@H]1C=CN(Cc3ccccc3Cl)C=C1C(C)=O)C2=O 1857641085 QZMOKFTXANCHGF-WOJBJXKFSA-N 435.951 5.602 30 1 IKEF CC1(C)CC[C@]2(C)C[C@@H]3O[C@@]34[C@@]3(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@H]3CC[C@]4(C)[C@@H]2C1 2356721283 ZUCXMHZHKCPFGP-KCHLUWPBSA-N 442.728 7.380 30 1 IKEF C=C1[C@H]2[C@H](OC(=O)/C(C)=C\C)C(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 13337000 FBGUGCFBJJKKCK-GQDDNNJXSA-N 428.569 5.126 30 1 IKEF in-man CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 13524554 QYIMSPSDBYKPPY-LGOXJHHLSA-N 426.729 9.816 30 1 IKEF CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1c(Cl)cc(C#N)cc1Cl 13584818 QZMBEVWXBUMHKI-UHFFFAOYSA-N 432.355 5.285 30 1 IKEF COc1ccc(Cl)cc1/N=C(\O)[C@H]1C[C@@H]2CCCN2[C@@]12C(O)=Nc1ccc(Cl)cc12 15973232 IYOIQEOMOWHIPZ-GZWGPKMKSA-N 446.334 5.571 30 1 IKEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1 22927291 VRAWIBKOWMDZDE-SANMLTNESA-N 440.031 5.234 30 1 IKEF CC1(/N=C/c2cc(Cl)ccc2O)CCC(C(C)(C)/N=C/c2cc(Cl)ccc2O)CC1 28709196 VMSYEWXSCSHHPY-VNRWOIRSSA-N 447.406 6.670 30 1 IKEF C/C=C/C=C/C(=O)O/N=C/[C@H]1C(C)=NN(c2ccc(C)cc2)[C@H]1Sc1ccc(F)cc1 40862404 AHJNZEJIBUZQFQ-IBHLIWSCSA-N 437.540 5.726 30 1 IKEF O=C(/C(=C\c1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 73279911 SCKGVNJKKPMREL-KGENOOAVSA-N 441.892 5.087 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCC[C@@H](O)CCCC 86046332 DOWKETVLGQEPMI-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic CCCCCCCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 95842716 HHVVIAYXQAOHCC-UHFFFAOYSA-N 445.239 7.086 30 1 IKEF Cc1ccccc1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101383130 IRCWZGVXWBZGSV-AZFADKIESA-N 449.591 5.422 30 1 IKEF CC1=C(/C(O)=N/c2cccc(C(F)(F)F)c2)[C@@H](c2ccsc2)C2=C(O)CCCC2=N1 103920720 MDEMHPWOAMDTHQ-LJQANCHMSA-N 432.467 6.863 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O)[C@@H](C)CC 136428516 CEGURIGIWXYEOU-HSSDHDTRSA-N 444.700 6.175 30 1 IKEF O=C1/C(=C/c2cccc(-c3cccc(-c4cnc5ccccc5c4)c3)c2)Oc2ccccc21 169334640 OCSIGHAMAFISFP-MWLSYYOVSA-N 425.487 7.185 30 1 IKEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C 255273025 VICTWULSMNGBHU-LJAMYFDWSA-N 442.684 7.139 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256456163 RTLYBAROICXXTM-BTEZBNCQSA-N 442.772 8.661 30 1 IKEF endogenous,in-man C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O)C(C)C 257618854 XCSSKRDLJIUVCE-ZAGOLBSLSA-N 428.701 6.916 30 1 IKEF endogenous,in-man CCCCCCCCOc1cccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c1 261165249 RTFBWUVAHHXONA-UHFFFAOYSA-N 429.513 5.394 30 1 IKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](c3ccc4c(O)nc(O)nc4n3)CC[C@H]12 587561495 IVWMDUMAWYJKPO-GJISJJKOSA-N 433.552 5.052 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(Cl)c2[nH]1 587962277 CIMAYXNSADRQJA-WKKYHVCESA-N 427.032 7.153 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncc([N+](=O)[O-])c2[nH]1 587965801 YKCLGCVYRWZIDC-HDHGKTRGSA-N 438.572 5.803 30 1 IKEF CCCCNC1=C(Cl)C(=O)c2ccccc2[C@]12NCCc1cc(-c3ccccc3)ccc12 962671993 VBBLOFCIJBEWIC-NDEPHWFRSA-N 442.990 5.779 30 1 IKEF Cc1ccc([C@]2(CC(C)(C)C(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963183804 BPJZMUCHUOWFFA-LITSAYRRSA-N 438.571 5.863 30 1 IKEF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189709 DBQSAPKGIPXFBR-LMSSTIIKSA-N 449.554 5.488 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)nc1 963195723 VRGNORKJVISAGM-PQHLKRTFSA-N 440.550 5.677 30 1 IKEF C/C(=N\N=c1/scc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)c1ccccn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c1ccc(/C(=N/O)N2CCC(N3CCCC3)CC2)c(Oc2cccc3ccccc23)n1 72103350 OIMLQRPJFVOGDF-FVDSYPCUSA-N 430.552 5.032 30 1 IKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1cccs1 82230945 HOTHEHTWFASWHV-VIFLCZCASA-N 443.565 5.077 30 1 IKEF COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccc(C#N)cc1 95553358 JFUSAIYRWWTYFO-UHFFFAOYSA-N 445.563 5.441 30 1 IKEF Cc1ccc([C@@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Br)cc4)c3S2)cc1 95602263 ZDOIFEXXOGNGBK-FQEVSTJZSA-N 446.373 6.140 30 1 IKEF CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](C)(C2=O)C1(C)C 102233892 MMEANSUBRJPUHP-WSZKRTDOSA-N 448.603 6.585 30 1 IKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 103970657 KIXZVWJIMROFBB-LAHGXWJYSA-N 447.478 6.142 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 255260742 QFUDFDUDEXELJE-JFQMPBDPSA-N 442.728 7.306 30 1 IKEF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255287915 ZVWYBBDTSJOAHD-RTAWENSJSA-N 426.597 5.101 30 1 IKEF CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257414263 FFKIQLXJMQUBQZ-NFDCBAORSA-N 426.685 6.980 30 1 IKEF endogenous,in-man CCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccc(OC)cc2)ccc1C(=O)O 473169812 OEDUWRRGJURPEY-MDZDMXLPSA-N 445.581 5.666 30 1 IKEF Cc1ccnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc12 586978789 HPEPVYSHCUSNJK-UHFFFAOYSA-N 440.732 5.795 30 1 IKEF C=CCc1cccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12 587064880 WQTDNRMDDLCZNH-UHFFFAOYSA-N 427.935 6.646 30 1 IKEF Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Br 587089667 FUFGDXUNYZCPTO-UHFFFAOYSA-N 429.080 5.559 30 1 IKEF CCCCCCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587524445 QPAYBDDAINBIPF-AREMUKBSSA-N 436.592 7.020 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cc(Cl)ccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552524 SCGNPHJYCJWELK-QPPBQGQZSA-N 430.847 5.298 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(C(F)(F)F)c2)N1 587714555 VXHUHEPEUYUSKZ-ZMZPIMSZSA-N 427.239 5.298 30 1 IKEF CC(C)C1=CC2(C=C(C(C)C)C1=O)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962645055 RZBNSKIBKNONHY-DEOSSOPVSA-N 426.604 5.376 30 1 IKEF COc1ccc([C@H](C#N)[C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(Cl)c1 963198479 VPNMUMSTOFVMDV-DOEKTCAHSA-N 441.962 5.994 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1C(=O)O)C(F)(F)F 963203017 JHTXIDMPSSGCNE-UPVQGACJSA-N 436.433 5.314 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC#N)c1ccccc1Oc1ccc(Cl)cc1 963632726 GWHOPJNLUXYHCL-QLXKLKPCSA-N 448.950 5.841 30 1 IKEF COc1cc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3C(F)(F)F)OCC4)cc2cc1C#N 1857553638 WYPVXTIQLLZRCZ-NRFANRHFSA-N 438.409 5.050 30 1 IKEF Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C[C@@H](C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1 1911571651 LNCCPNVKXMXVRD-FEBRLRHFSA-N 440.522 5.222 30 1 IKEF C=C1CC[C@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)CC(C)=C[C@@H](O)C1 2356451865 USYVWERWVKDSSW-XWGVYQGASA-N 435.608 5.521 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC 2356482304 IZFDLYIVDDBPEE-NKYPIVKNSA-N 428.701 6.916 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606751 CTSXUIWIOTUWDC-LCBXBKFHSA-N 442.728 6.996 30 1 IKEF Cc1cccc(Cl)c1N=CN1c2ccccc2-n2cccc2[C@H]1CCc1ccccc1 263590242 CIWBBLVJSCLPCB-AREMUKBSSA-N 425.963 7.293 30 3 IKEF COc1cc(CCCN(Cc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O 13487691 NLYAIBRKUHVIPY-UHFFFAOYSA-N 434.605 5.364 30 1 IKEF COc1ccc([C@@](C#N)(CC#CCN(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 13556976 NJQUGYLOUWRRIX-YDLSVGCOSA-N 434.624 5.415 30 1 IKEF N#CN/C(=N\[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 25979194 LVVNRRUXDJPRFW-GOSISDBHSA-N 433.730 5.123 30 1 IKEF CC(C)c1ccccc1SC1=C(O)O[C@](CCCCC(=O)O)(c2ccccc2)CC1=O 27766417 QGEJQIVGLDSEAL-VWLOTQADSA-N 440.561 6.159 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccc(Cl)cc1)C=CC2=O 28567130 ZHWSMPOEYQVTMZ-BUDPKVKGSA-N 442.939 5.389 30 1 IKEF O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnc(Cl)cc1C(F)(F)F 36178867 DATQMOXLSOTXFP-UHFFFAOYSA-N 437.649 5.439 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)O)[nH]c2ccccc12 43815399 ZJZXGFQZSKFANX-UHFFFAOYSA-N 427.629 8.310 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[S@](=O)C[C@@H]1O 59789372 WOGXXUYWQKFSGA-WEDBJWJFSA-N 434.686 5.312 30 1 IKEF Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1 73240249 BEVIHKFPMPLVPH-UHFFFAOYSA-N 443.909 6.300 30 1 IKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)(O)OCCN)O1 85811094 GKQSDZOTWVJPLA-LEWJYISDSA-N 437.558 5.302 30 1 IKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 87529059 BHQJNSKSHBXZQJ-UUIIXSECSA-N 436.680 7.822 30 1 IKEF in-vitro C[C@H](C=O)[C@@H]1c2c(c3ccccc3n2C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C 95557610 WDUUPFUQCUSPLG-DNVCBOLYSA-N 428.529 5.094 30 1 IKEF CCCCCCCCCCCC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139300911 JLXKKJFAGAEVGZ-QFIPXVFZSA-N 439.427 7.395 30 1 IKEF C=C(C[C@H](C)C(C)C)[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255262432 RIRNENIKPHEKQY-MTZHMABOSA-N 426.729 8.047 30 1 IKEF O=C(c1c(-c2ccccn2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625394 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MYTRMOBYIKVSIN-AHJCFYBUSA-N 428.701 7.158 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CCC=C1C 2356446048 WJJYXJMPVHUGHS-KCTLCADRSA-N 426.729 8.886 30 1 IKEF C[C@@H](C=O)CCCCC[C@H](CCCC1(C=CC(=O)O)CCCC1)Cc1ccc(O)cc1 2356610356 IKIWPRMRWPISCL-DHIUTWEWSA-N 428.613 6.708 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@H]([C@H]12)[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C 2356679159 IFSVJQKNHRMDEF-AUGKLMAESA-N 442.728 6.996 30 1 IKEF C[C@@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 2356770729 GNZIJILWPAEDNL-HXUWFJFHSA-N 426.553 5.109 30 1 IKEF C=CC(C)(C)c1cc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccc(OC)cc2O)c(O)cc1O 14586790 VHXUYQLQLXQKKP-IBVKSMDESA-N 448.515 5.289 30 1 IKEF biogenic COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccnc4)ccc23)c(Cl)cc1Cl 14945503 GJRVKJRPFCCZKA-SNAWJCMRSA-N 447.325 6.731 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(F)(F)F)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27422823 DHBWMCQAVWJVMD-DQTBYFELSA-N 434.498 5.346 30 1 IKEF CCN(C)CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 29336657 ZNECOTHXSXGKOZ-UHFFFAOYSA-N 425.663 5.224 30 1 IKEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OC)c1 45386485 GDMDOZLFTKAEQH-UHFFFAOYSA-N 438.527 5.256 30 1 IKEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccccc3)CC2)cc1C 72100837 KFEJEYSFUQTZME-PNHLSOANSA-N 448.592 5.171 30 1 IKEF COc1nc(-c2ccc(C)cc2)cc(-c2c(-c3ccc(F)cc3)nc3c(C)cccn23)c1C#N 95591542 LIVXPYMYNZSXFS-UHFFFAOYSA-N 448.501 6.367 30 1 IKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccccc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lc1ncc(Br)c2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586914849 YPYVMYNTGTYRHE-INIZCTEOSA-N 440.769 5.023 30 1 IKEF Fc1cc(C(F)(F)F)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587109599 GUKUKKVNOQMSEG-UHFFFAOYSA-N 430.245 6.349 30 1 IKEF Fc1cc(Br)cnc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587154998 HYEWHLIRYJAUGD-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2ccc([C@H](C)CC)cc12 587644061 ZNXZUDKEILLSGY-NLFFAJNJSA-N 438.656 6.755 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587819735 MWCWXUYCOIMXFM-OECQAKIHSA-N 438.340 5.813 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc(-c3ccccc3)nc2c1 587887021 ZZDMZNJLQWQIFB-UHFFFAOYSA-N 445.349 5.919 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(OC(F)(F)F)c(F)c1 963189371 CPOPZGGLVQHVHX-FYYLOGMGSA-N 426.413 5.937 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356636465 JHEKJRHKKOZMEN-YHNRQEIQSA-N 444.700 5.720 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356712194 TVWBOTVGZBFZMO-VRHFCQMESA-N 428.701 6.607 30 1 IKEF CC(C)c1ccc2nc3ccc(/C(O)=N/CCCCCCc4cccnc4)cn3c(=O)c2c1 29560100 IIXGCBPDCHNSLC-UHFFFAOYSA-N 442.563 5.474 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801255 BFTLGLGNLAVSON-HBAHWMBBSA-N 444.704 5.943 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2cccc([N+](=O)[O-])c21 38152174 IPDJYTBAQGAFHW-UHFFFAOYSA-N 440.544 5.029 30 1 IKEF CC(C)(C)c1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1 40812358 UWZQEISPTQERRB-UHFFFAOYSA-N 427.979 7.083 30 1 IKEF C[C@@H](CS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 95577595 KVNCEFHJKHLWIO-VEMGOHLESA-N 429.541 5.873 30 1 IKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccc(Cl)cc1)CC1=CC(=O)CC[C@@]13C 118934070 NMHUTPFWQDRHRP-RGJWXQDMSA-N 429.025 6.512 30 1 IKEF COC(=O)c1ccc(Oc2ccc3nc(-c4coc(C#Cc5ccccc5)c4)[nH]c3c2)cc1 586902034 SMWMBWZKGIBURX-UHFFFAOYSA-N 434.451 5.802 30 1 IKEF CCCCCCCCCCCCCCCc1cnc2cccc3c2c1-c1ccccc1C3=O 587208375 UWSGYBILGZCPOH-UHFFFAOYSA-N 441.659 9.080 30 1 IKEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCCCC#N)c1cccc(Br)c1 963629314 BAJSZSQMELGUIH-MWTRTKDXSA-N 443.385 5.328 30 1 IKEF O=C(/C=C/C=C/c1ccncc1)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 1857598079 XMHSHIFRNUYRDA-ZPUQHVIOSA-N 433.305 5.549 30 1 IKEF C=C1CC[C@@H]2[C@](C)(CCC=C(C)C)[C@H](OC(=O)[C@H](O)C(C)C)CC[C@]2(C)[C@@H]1CC(=O)O 2356323490 LNOXABRKXZUJQU-DWHDCZKESA-N 434.617 5.525 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H]([C@@H](C(=O)O)[C@@H](C)O)C1 2356369388 RWGNXPIESQRBIR-GDFOLFDLSA-N 426.641 6.816 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CCC4=C(C(=O)C[C@H]5C(C)(C)[C@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356420584 HBNLGTQOVULHNC-VJKKGBHUSA-N 440.712 7.348 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]34C)[C@H]12 2356538768 POKGESLRCWHPFR-FSHLKMCPSA-N 440.712 7.204 30 1 IKEF CCCCCCCCN1[C@@H](CC(=O)OCC)c2ccc(C(F)(F)F)cc2S1(=O)=O 38143036 IHBVLUJKXJLNFW-KRWDZBQOSA-N 435.508 5.065 30 3 IKEF CCCCCCCC[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)O 86051824 OYTAUCMDSKUKFF-NDEPHWFRSA-N 438.781 10.480 30 1 IKEF biogenic N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cccc(-c4ccncc4)c3)cc2)c1 100113936 IFEZDCHRIHDGRI-BKHFGAQXSA-N 442.566 5.227 30 1 IKEF CC(C)(C)NC(=O)[C@]1(CCc2ccccc2)OC(O)=C(c2ccc(C(C)(C)C)cc2)C1=O 101006475 CJGUCDAJXNQYMG-HHHXNRCGSA-N 435.564 5.096 30 1 IKEF C[N+]1(CCCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 102966319 ZDAXQOZFBLVBPT-ZQMPMARWSA-N 449.662 6.907 30 1 IKEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3noc4ccccc34)c2=O)c1 103265919 UAKWMMRGKJPCPW-UHFFFAOYSA-N 445.784 5.374 30 1 IKEF CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(OC(F)(F)F)cc1 103274907 SMAMRVZJSUNADA-MEFGMAGPSA-N 435.829 6.216 30 1 IKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 104007994 OKOGUFNBNLVFLN-HWNIBJRTSA-N 445.650 6.149 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@H](C)[C@H](OCc1ccccc1)C(C)C 195348226 MWTCQRUHLHPMAV-PNGAREMMSA-N 439.640 6.744 30 1 IKEF C=C1C[C@H](O)[C@@H]2O[C@@H]2[C@@H]2CC(=C)[C@H](CC[C@H](C/C=C/C)OC(=O)[C@H](C)C[C@@H](C)/C=C/1C)O2 238772383 UMSOYUIMKVNAOD-AQFXBDQXSA-N 444.612 5.055 30 1 IKEF COc1cc(/C=C/c2ccc(CC[C@@H](OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1 299833808 ZSIANVFNRRYAFE-HRBBJJPOSA-N 432.582 5.198 30 1 IKEF CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299864631 MRVSVRYAUGLZPA-RUZDIDTESA-N 429.560 5.909 30 1 IKEF C=C(C)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587597176 PYVVVDXJGKYFSC-OZXSUGGESA-N 432.472 5.449 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(C(F)(F)F)cc2)N1 587711051 FTYWESGJLLBGSI-ZMZPIMSZSA-N 427.239 5.298 30 1 IKEF CC(C)CCCCCc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880336 JMZPOQHBWCFUKB-UHFFFAOYSA-N 432.395 5.253 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)ccc1OC(F)F 587892124 LAPKHZJOMJUTQV-UHFFFAOYSA-N 432.681 5.153 30 1 IKEF Nc1ccc(Oc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c(F)c1 587893969 MIQPPJUAHVXOQC-UHFFFAOYSA-N 443.305 5.217 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](NCCN)c2ccc(Cl)cc2)cc1 587906086 QYEFAUGJJSAWPR-XMMPIXPASA-N 425.359 5.040 30 1 IKEF C=CCOc1ccc(OCC=C)n1-c1cc(Br)c(OCC)cc1NCCC 587935070 BGXIFPRDYCYURD-UHFFFAOYSA-N 435.362 5.590 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)cc(F)c2[nH]1 587962551 FPZMDTGVQXVDHO-FGBNLJSLSA-N 445.022 7.292 30 1 IKEF CC(C)CC[C@]1(c2ccnc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199340 XZXSJNAAGLQKBV-BDYUSTAISA-N 429.995 6.538 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCN(C(=O)OCc1ccccc1)C2 963205283 NTLBOVNTOXDECS-XTEPFMGCSA-N 437.543 5.047 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1Oc1nnnn1-c1ccccc1 1857587486 GMYABULLISNPSX-NTUHNPAUSA-N 432.867 5.013 30 1 IKEF C=C([C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)CCC(C)C 2356445083 UHHTVEKGXYQYHW-YYEBGQMZSA-N 426.729 8.025 30 1 IKEF CC(C)[C@@]1(C[C@H](O)[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1 2356499641 HSIYMXBCXHMAKX-SADUXJDSSA-N 430.673 5.738 30 1 IKEF CC=CCC1(CC=CC)C(=O)C(O)=Cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c21 2356693260 DVMPTZOCESNYKY-UHFFFAOYSA-N 436.504 5.365 30 1 IKEF COc1ccc(/N=C(/Nc2ccc(OCCN(C(C)C)C(C)C)cc2)c2ccccc2)cc1 1853248 MXSFHRABTIPAHE-UHFFFAOYSA-N 445.607 6.383 30 1 IKEF N#Cc1cccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)c1 13489811 VBVOEWMIAMXPPB-UHFFFAOYSA-N 438.327 5.276 30 1 IKEF O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCc2ccccc2C1 19830965 WIKKNMOJGPBWRW-BYNJWEBRSA-N 435.449 5.189 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)O 43482015 VJROYHGHFOTHDX-SQUSKLHYSA-N 438.517 6.015 30 1 IKEF CCCCC[C@H](C)/N=C(/Nc1ccc(C#N)cc1O)Nc1ccccc1Br 45334475 LDBMZEKROLMXBW-HNNXBMFYSA-N 429.362 5.875 30 1 IKEF Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n1 53226492 AGQVEDJIYNXHQT-UHFFFAOYSA-N 446.539 5.586 30 1 IKEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4cccc(Cl)c4)nn3)c2)ccc1O 71331188 ICUPFQJNWYESRC-CSKARUKUSA-N 431.879 5.198 30 1 IKEF CC1(C)C[C@@H](O)C[C@@](C)(CNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)C1 82068861 NYXFZMTYJWFCBF-AJTFRIOCSA-N 442.563 5.797 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CC 86052425 NXCMTLDSKYDELZ-HKBQPEDESA-N 436.853 12.195 30 1 IKEF biogenic COCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1 96176584 WWXKYVMODHVXQH-QHCPKHFHSA-N 447.487 5.054 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119251348 QCGMIFBWAQSUQY-FBPLYDNDSA-N 426.729 8.025 30 1 IKEF in-man CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1 169977601 LIDUGWDLSDKCLM-CSKARUKUSA-N 444.695 5.519 30 1 IKEF in-vitro C=C[C@@]1(C)C[C@@]2(O)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(=O)C=C(C)C 238780704 WOYMJHZBAHCGIL-BYQJVEOYSA-N 446.628 5.366 30 1 IKEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C=C3[C@@H](OC(=O)CCC)O[C@@H](OC(C)=O)[C@]32CC[C@H]1C 299832333 FZVXHNPEAYAEME-JBRMXSDISA-N 444.568 5.036 30 1 IKEF C=CCc1cccc2nc(CSc3ncnc4scc(-c5ccc(C)cc5)c34)[nH]c12 587038242 NSGRJHPBBRQWSU-UHFFFAOYSA-N 428.586 6.564 30 1 IKEF N#C[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546338 JHSAJZDATHQAEY-PERKRYKHSA-N 425.362 5.049 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587696487 ULWBPEHRJXTUIP-XTZNXHDOSA-N 443.143 5.531 30 1 IKEF O=Cc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1 587897539 IMFCADANDKKGHT-UHFFFAOYSA-N 428.340 5.245 30 1 IKEF CCCCCCCCOc1cc2nc(CC(C)(C)CC(=O)O)[nH]c2cc1Br 587956319 WURSXQUDISZTAE-UHFFFAOYSA-N 439.394 6.108 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(C)nccc2[nH]1 587958825 IKNKHUJGORYZGP-ZHACJKMWSA-N 425.705 9.017 30 1 IKEF Cc1cc(Br)cc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963189083 BYMBKORFVODETG-RPBOFIJWSA-N 431.377 6.144 30 1 IKEF CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1857756550 JABNLHORSJFXJN-UTBBOMKLSA-N 429.645 6.836 30 1 IKEF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23O[C@]24C(=O)C[C@H]2CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C 2356330404 RIYZDCLBHMLZIU-RMSJTPPPSA-N 426.641 6.153 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC)CC[C@@]34C)[C@H]12 2356641291 KZKFBEQAUKRRAG-VFQXCCOISA-N 440.756 8.679 30 1 IKEF CCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1 17545959 CHNHQVSLPQQBAJ-JDTMCNAFSA-N 445.622 7.721 30 3 IKEF Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 4758165 FKBGHOIYIHEXNW-VAFBSOEGSA-N 426.578 5.331 30 1 IKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@@H](C#N)c1cccc(C)c1 13732430 INLLWHSEZUODDS-VWLOTQADSA-N 435.575 5.595 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 13760854 ABXCABAFMUGXHR-YAVATZFESA-N 446.631 5.830 30 1 IKEF CCCCCCCCC(=O)Oc1ccc([C@H]2[C@@H](CO)NC(=O)[C@@H]2C(C)C)c2ccccc12 14114022 PDWIIPAKZFCLHW-RCXJIHSJSA-N 439.596 5.342 30 1 IKEF C=CC(=C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@H](C)CCCC)CC[C@@H]2C(=O)O 26399963 GWBWZZQXKZCWHM-AWFHYLKNSA-N 428.569 5.429 30 1 IKEF CCCCCCCCc1csc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1 34801599 KETXQKATKDHLAH-UHFFFAOYSA-N 443.638 6.591 30 1 IKEF Cc1cc(C)cc(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1 68573686 OHOAIMMQSQXBAH-SNVBAGLBSA-N 434.201 5.244 30 1 IKEF biogenic N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2ncn3Cc2n[nH]c3ncccc23)c1 73220523 QAPCSQPQKODCBU-UHFFFAOYSA-N 435.274 5.327 30 1 IKEF C/C(=N\Nc1nc2c(F)cccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 96272586 ACPCEJQEMMVAFG-YSURURNPSA-N 429.860 5.883 30 1 IKEF C[C@H](CN(C(=O)c1ccccc1)c1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1 96922500 LEARJZGFYIHMMS-HSZRJFAPSA-N 433.555 6.812 30 1 IKEF CCCC[C@@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2 102810259 CSOWJAJILKNKPQ-BDYUSTAISA-N 426.516 5.018 30 1 IKEF CN1[C@@H](c2ccc(Cl)cc2)CC(=NOCc2ccccc2)C[C@@H]1c1ccc(Cl)cc1 103285014 XRYQJPXCHKBFLG-JWQCQUIFSA-N 439.386 7.074 30 1 IKEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1 103867264 XNMHMHMCXIHQFN-VSFVZSCTSA-N 439.914 6.244 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 135605843 JOLKQVLDUDGYNR-ZOJPFNMOSA-N 428.701 7.204 30 1 IKEF C=C([C@@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]45C[C@]35CC[C@]12C)[C@H](C)CCC(C)C 255261570 QSYHAGCPWHZNJH-NVQXLZIXSA-N 440.756 8.415 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255280459 XHOGEOQSRLNKKB-JKPHBESRSA-N 442.728 6.997 30 1 IKEF C=CCc1cccc2nc(Cc3c(C)c4ccc(OCC=C(C)C)c(C)c4oc3=O)[nH]c12 586918922 VKAWOMSRFVCLLK-UHFFFAOYSA-N 428.532 5.950 30 1 IKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587428563 KATKCNMTFYITTP-QHWMMSMNSA-N 425.484 5.044 30 1 IKEF C=CCSc1ncc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)n1Cc1ccccc1 587490537 HPADQEYEEPMKNK-HSZRJFAPSA-N 434.561 5.574 30 1 IKEF N#CC[C@@]1(c2sccc2-n2cccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615138 WMPLNIRNHGFFPQ-GBXCKJPGSA-N 428.469 5.015 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncc(Cl)c2[nH]1 587963349 SZOMGPMWAUNTIT-HDHGKTRGSA-N 428.020 6.548 30 1 IKEF CCCCCCCCC[C@]1(CC2OCCO2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730107 LTUMFEFZJPRRNP-NZQKXSOJSA-N 441.534 5.431 30 1 IKEF CN1CCc2c(Br)cccc2[C@]1(CCCC#N)c1ccccc1Br 963290104 TWHWYLHNSJHLCG-HXUWFJFHSA-N 448.202 5.637 30 1 IKEF COc1cc(C(=O)c2c(C#Cc3ccccc3)sc3c2CCCC3)cc(OC)c1OC 1772650718 BUHIRCRHEVYSKT-UHFFFAOYSA-N 432.541 5.284 30 1 IKEF CC(=O)/C=C/c1c[nH]c2ccc(-c3ccc(N)cc3)cc2c1=Nc1cccc(C(F)(F)F)c1 1857548424 XLHIRLDDKVWCNU-AATRIKPKSA-N 447.460 6.271 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2ccccc2[C@H]1C(=O)O 1857643207 LAMBXGCMAYENLT-ZDQMOETHSA-N 441.656 7.235 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@]4(C(C)C)CC=C(C)CC4)[C@H]2CC[C@H]1C3 2356285640 CMRBNBQSOJNLFB-OBMRUJQMSA-N 438.696 8.024 30 1 IKEF CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1cccc(C#N)c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c1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1 28361043 PEOGCRADENDYID-AWEZNQCLSA-N 436.487 5.136 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc(Cl)cc(C#N)c1)C(F)(F)F 28862500 UPKAUNVEGRFAII-FQEVSTJZSA-N 429.841 5.563 30 1 IKEF O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1 73279860 NVXBZABFUXXLQB-RCCKNPSSSA-N 441.346 5.288 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](O)CC[C@H](O)CCCCCCCCC 86046405 IZOYMTNZFDZTAL-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CC[C@H](C)C(=C)C)CC/C=C(\C)CC[C@H](C)C(=C)C 87530101 YIERDWVPDSIPLW-QXMPWBGLSA-N 438.784 10.809 30 1 IKEF in-vitro C=C(C)[C@H](CO)C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C 218322118 OMSQHPKNHFHAKB-ZPJNPLQPSA-N 426.729 9.433 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]12C 238747218 GESZMTVZGWZBPW-PMNMRMPQSA-N 442.728 7.306 30 1 IKEF C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255197653 BBJJEUBMZNMNTK-ZVWIDSQWSA-N 426.729 8.191 30 1 IKEF C#CCN(Cc1nc2cc(F)cc(F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587189688 CPBXTHQGPJXDRX-UHFFFAOYSA-N 443.453 5.225 30 1 IKEF N#CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546356 JKKAEXWNCVSJRT-UGKGYDQZSA-N 443.352 5.321 30 1 IKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569546 GOAHGQCGGGCCPF-LBNVMWSVSA-N 433.463 5.808 30 1 IKEF CCCCCCCCc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587816503 YZQGXKMVNRAFOR-AVRWGWEMSA-N 446.448 7.289 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1OCc1ccncc1 963208876 UNILCRVRZARXTQ-XRKRLSELSA-N 431.539 5.873 30 1 IKEF CCCCCCCCCCCc1c(C(=O)C[C@H](C)CC(=O)O)c2cc(Cl)ccc2n1C 1772588246 ZFSQWBIXSAVANK-IBGZPJMESA-N 448.047 7.589 30 1 IKEF C=CCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(-c2ccc(O)c(CC=C)c2)c1 1911581401 VYHCTCIMVXLIGY-UHFFFAOYSA-N 425.355 7.402 30 1 IKEF CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1cccc(C#N)c1 2356294530 CHJGIWUAAUMAOT-DHLKQENFSA-N 434.604 5.905 30 1 IKEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@@H](O)C1)N(Cc1c[nH]c4ccccc14)C3=O)C2(C)C 2356803648 XHNJTBZUINFOQW-AOJNWGRGSA-N 444.619 6.049 30 1 IKEF C=C(C)[C@H]1C/C=C(/C)CCCC2=C(C1)O[C@]1(CCC/C(C)=C\C[C@@H](C(=C)C)CC1=O)CC2 5847154 DMKVPFLNEBAOOV-JFVUAFQJSA-N 436.680 8.564 30 1 IKEF O=C1C=CC2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)[C@H](SC(=O)c2ccccc2)C1 6041740 DCHHJPQHOLRHPT-UBFVSLLYSA-N 442.536 5.683 30 1 IKEF O=C(/N=N/c1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O 12729641 VSGHAONSTHREHE-GHVJWSGMSA-N 440.253 5.263 30 1 IKEF C=CCn1c2c(c3ccccc31)CCN(CCCC[C@]13CCCc4cccc(c41)NC3=O)C2 13473732 SRDHTORHFMPDLE-LJAQVGFWSA-N 439.603 5.582 30 1 IKEF O=C(CCC[C@@H]1C(=O)/C(=C/c2cccs2)SC1=S)Nc1nc2ccccc2s1 28117245 LZMSLWXRGOSJFX-YYTPVVGHSA-N 444.628 5.767 30 1 IKEF COc1cc(-c2cccc(C(C)=O)c2)ccc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 29325589 TZQDLIYVUQQDPB-FMIVXFBMSA-N 446.499 5.487 30 1 IKEF N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2cccs2)(c2cccs2)OCC(=O)N3)c1 40424053 HTRKFNDRDKEPJZ-UHFFFAOYSA-N 446.528 5.748 30 1 IKEF N#Cc1c(Nc2ccccn2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 49802515 DNKXCJCDECEGGT-UHFFFAOYSA-N 435.516 5.322 30 1 IKEF CC(C)(C)C(C)(C)OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575990 MIYZRKZCXIFOJF-SECBINFHSA-N 428.238 5.389 30 1 IKEF biogenic CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2c3ccccc3CC[C@@H]2C)cc1C 72100873 OVHKUTYYGARPDK-OOJFRLDISA-N 433.577 6.190 30 1 IKEF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82160149 JOZQBIGGMOJLLS-RTBURBONSA-N 431.584 5.126 30 1 IKEF CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)c(Cl)c1 84668973 SBSRZUCXUMDXRH-JQIJEIRASA-N 430.972 7.167 30 1 IKEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 84731892 ZKLYKXIAFNTMCU-WOJGMQOQSA-N 445.478 6.936 30 1 IKEF C=CCc1cc(NC(=O)C2CCCC2)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 84742231 PTCGPNDWUCONGV-JYPYDPOKSA-N 449.679 8.342 30 1 IKEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OCC)c1OC 587597209 QBMSGBUVHZZTDC-NVQXNPDNSA-N 432.472 5.231 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Br)cc2)N1 587679187 LKNSLKOITUTASH-VOJFVSQTSA-N 438.138 5.042 30 1 IKEF Cc1ccccc1[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884330 JANDHCUEGCZWDV-VWLOTQADSA-N 438.354 5.094 30 1 IKEF CCN(CC)c1ccc(/C=C/C(=N/Nc2nc(C)cs2)C2=Cc3ccccc3C2)cc1 1857571139 ZXLPPXCUNDOGCZ-IFIZLHDVSA-N 428.605 6.419 30 1 IKEF FC(F)(F)c1cccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1 1857571449 QTQSPBYWYMKEPG-LTXFQSEHSA-N 436.864 7.828 30 1 IKEF N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(Cl)cc2)nc1Br 1857635302 CWZDDTBDOGSDAJ-UHFFFAOYSA-N 438.539 7.010 30 1 IKEF C=C(CCC(C)(C)C(C)C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356382424 ACLLDPSXMDMUJV-WTMQDXRXSA-N 440.756 8.415 30 1 IKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)OCC)CC[C@@]45C[C@]35CC[C@@]12C 2356397876 JUHDBRLYJDFSRN-QGEKSKQESA-N 441.656 6.392 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)C3=C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO 2356535569 CUXKHWOVNBHMCR-HYJDUORRSA-N 430.629 5.029 30 1 IKEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1 2356653339 CBIUHPWNXBUXBG-IGKIAQTJSA-N 426.597 6.134 30 1 IKEF C=C1CC[C@H]2O[C@H]1CCC(C)=CC[C@]1(C)C(=O)C(O)=C([C@@H](C)COC(C)=O)[C@@H]1CC=C2C 2356750725 APCDRCIHROIXMD-CYPMEJCNSA-N 442.596 5.773 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OCc3cccc(Cl)c3)c2c1 13859716 LNYAXVXQKKSXSW-UHFFFAOYSA-N 434.926 7.377 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 40430400 TXRLVQNUVQVFJG-GWQAPBPOSA-N 440.712 7.348 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@H]1CO1)NC(C)=O 43706474 JFFSBAITSLBIDY-FTJBHMTQSA-N 425.698 6.948 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@H](O)CO 44117289 OZXPGWNBRLSTAI-IRLDBZIGSA-N 428.610 5.313 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5ccc(Cl)cc45)[C@H]3C[C@H]12 82053065 YSLSGKSYWXEJTO-XMMSGYHISA-N 441.015 5.576 30 1 IKEF C=C1CC[C@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C 100778764 IOPDFSGGBHSXSV-HPIDVQHOSA-N 442.728 6.996 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@H](CC(C)(C)C)C2)[C@]13C(=O)O 101376356 RQGVBAXAGFGLBI-DTMFAAFLSA-N 441.612 5.492 30 1 IKEF COC1=C(C(=O)c2ccccc2)C(=O)[C@@]2(CC=C(C)C)C[C@@H](C#N)C[C@@]1(CC=C(C)C)C2=O 102811708 ZSYVZVPIQZNCLP-MVCUUDKNSA-N 445.559 5.541 30 1 IKEF CCCCCCCc1ccc(CN(C(=O)c2ccncc2)c2ccc(O)c(C(=O)O)c2)cc1 103300715 RIXMGIZYMAGYOX-UHFFFAOYSA-N 446.547 5.845 30 1 IKEF CC1=C(/C(O)=N/c2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2)C2=C(O)CCCC2=N1 103920624 UAEXXVLCYVZKLP-OAQYLSRUSA-N 428.866 6.715 30 1 IKEF CCCCN1C[C@@H]2[C@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253633459 GCNIAMGXSPUREJ-MZNBWXDCSA-N 428.661 5.282 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 299814798 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C=C(CCC=C(C)CO)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C 2356530170 GQNLRMVMODTKOO-AMCHQKSBSA-N 440.712 7.516 30 1 IKEF CCCCCCCCC=CCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)OC 2356615464 HCWIXAXJEZSZPL-HHHXNRCGSA-N 430.717 9.260 30 1 IKEF CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)CC1=C[C@](C)(CC)OC1=O 2356830218 JFOVWCDAWXOWFK-JARJBNJMSA-N 432.601 5.369 30 1 IKEF C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1)C(=O)O 13557773 YDJRTXWNSWVXJC-QICHVEDASA-N 446.547 6.302 30 1 IKEF Cc1cccc(-c2cc([C@@H](OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C 28357979 MHNLZNAHRFCLMU-MUUNZHRXSA-N 432.527 5.754 30 1 IKEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1 35125427 DCQMPIDMQCHZDW-LFIBNONCSA-N 440.499 5.461 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(C)cc1C(=O)OC 36349526 JQPDIBOYTWYIHW-VAWYXSNFSA-N 429.645 7.758 30 1 IKEF CCCCCC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 40391055 PCXNYWAVQSJHLB-HBFZYSGPSA-N 427.545 5.866 30 1 IKEF CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)OCC)cc3)ccc21 43815647 KWRGDONAJJNHFJ-UHFFFAOYSA-N 431.620 6.721 30 1 IKEF Fc1ccc(Oc2cncc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 82068899 IUFUBCFTYAMKNG-UHFFFAOYSA-N 431.311 6.058 30 1 IKEF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(C#N)cc1 82160020 DRGBMQHKQRKWBD-UHFFFAOYSA-N 441.579 5.078 30 1 IKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)CCNC)C=N3)c2)[o+]1 85624453 FJTPRLDKTGXEHX-HXUWFJFHSA-O 437.604 5.670 30 1 IKEF biogenic,in-vitro CC1=CC(=O)[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 95910794 PVKQKARZQXCEBC-LPHHQQAJSA-N 438.696 7.412 30 1 IKEF biogenic,in-vitro CC(C)COc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br 586900556 AZRAKWDZEXZOPY-UHFFFAOYSA-N 435.321 6.020 30 1 IKEF C[C@H](c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128805 DLWUHQHAXIMDJL-SCSAIBSYSA-N 432.702 6.055 30 1 IKEF N#Cc1ccc(-c2sccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587612079 ISVHLQSRTGVUSQ-URXFXBBRSA-N 425.465 5.695 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587701215 AOTXYIHJABMNCV-GPXNAGAYSA-N 444.135 5.335 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2c(Cl)nc(Cl)nc12 587898107 CIOSVKNVHCOLGN-UHFFFAOYSA-N 445.158 5.015 30 1 IKEF C=C(CCC(C)C)[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356697024 FFYCAVYHCJDJRI-FLINSYERSA-N 440.756 8.415 30 1 IKEF CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@]12C=C[C@H]4[N@]3C[C@]31CCC2 2356699141 FAMWEEBXPYVVEC-RLDUHJJPSA-N 441.703 7.430 30 1 IKEF CC(C)[C@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356808198 YOBUUVKKHAMVQE-BMAQUYJWSA-N 440.712 7.060 30 1 IKEF CCCCCCCCCCCCc1ccccc1C(CCCC(=O)O)CCCC(=O)O 36189892 HLJNTEXEONWNOD-UHFFFAOYSA-N 432.645 7.743 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(F)cc2)cc1 82150796 MEIIDFCCBGDKCT-OSRVRYBMSA-N 444.502 6.318 30 1 IKEF CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)cc1 201403310 NTXQDNOGQGBPCH-LVWGJNHUSA-N 444.700 8.990 30 1 IKEF C[C@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C=O)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C 238780438 ZRAFRBNFRXPGJR-AJPGQOBNSA-N 442.728 7.428 30 1 IKEF Fc1ccc([C@@H]2N[C@@H](c3ccc(F)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1 253992129 RGBVBCQNQZFFQV-XPGKHFPBSA-N 432.514 6.340 30 1 IKEF C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(C)C 255250301 OAICOSKBQLOMBW-DRTSSBARSA-N 430.673 5.496 30 1 IKEF N#Cc1cc(Br)c2[nH]c(CCN3c4ccccc4Sc4ccccc43)nc2c1 587038896 BYIDTAJYYGXYJP-UHFFFAOYSA-N 447.361 6.042 30 1 IKEF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587196457 VXOFMNAAVAKKJR-UHFFFAOYSA-N 441.329 5.544 30 1 IKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569548 GOAHGQCGGGCCPF-LEAFIULHSA-N 433.463 5.808 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)cc2Cl)N1 587694954 MSJFOVAWLRHWDN-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587733834 PPZDGHBWOLNWSW-GYCJOSAFSA-N 435.340 5.594 30 1 IKEF COc1cc2c(cc1OC)[C@](CCc1ccccc1)(c1ccc(C#N)cc1)N(C)[C@@H](C)C2 962616996 ARESRTAQUOMNPZ-MMTVBGGISA-N 426.560 5.328 30 1 IKEF CN(C)c1nc2ccccc2c(O)c1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188445 ASBJRZSCQPMCEL-AHWVRZQESA-N 434.543 5.219 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCCCCCC(=O)OCC)c1cccc(C#N)c1 963238128 HSLWEUGIBSLXKV-RNWIMVQKSA-N 446.635 6.362 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12N[C@@H](C)Cc1c(OC)ccc(OC)c12 963639518 VJBUNEHBRQNVTO-RTFHYFGRSA-N 436.596 5.471 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356579449 CORAIUAXWDSGOB-LATCXDJJSA-N 428.657 6.620 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCCO)[C@@H](C(=C)C)CC[C@@]43C)[C@@H]12 2356677655 HKLJZPMEKAIBDJ-KXNRKAMJSA-N 426.729 8.193 30 1 IKEF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356765347 MHAOMYNDINDLMT-AFAOKXOUSA-N 432.689 5.673 30 1 IKEF CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1 14141517 BBWMRBSEGFTSQC-UHFFFAOYSA-N 442.552 5.931 30 1 IKEF in-vivo C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@@H](c1cc(O)ccc1O)CC2=O 14760134 ZJKKLHCVHLKAGC-VOIUYBSRSA-N 438.520 5.610 30 1 IKEF biogenic CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@]1(C)CC/C=C(\C)CCC=C(C)C 26574538 OZBVWSJPTAXJQA-FRBKMBEASA-N 426.729 9.816 30 1 IKEF CN(C)CC[C@@H](CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 28115355 PLAWERWMNWXUJO-QFIPXVFZSA-N 448.517 5.360 30 1 IKEF C=C(C)CC[C@]1(C)C2=CCC[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)O[C@H]3O)[C@H]2CC[C@H]1C 28826811 YMBAMAFQQIMDHX-LVIUAEAKSA-N 430.585 5.245 30 1 IKEF C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 28967274 OPGVEUGCNGNPSX-MEBFPAKGSA-N 428.701 6.916 30 1 IKEF CCCCCCCCCCCC(=O)C(C)(C)C(=O)N(C)c1c(C(C)C)cccc1C(C)C 38150958 BQAUOMJXEDPHMC-UHFFFAOYSA-N 443.716 8.412 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 40368643 QPTWRYOQVNBAPE-NLKFKTQISA-N 430.673 5.951 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(=C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 84154176 QQMJMPCYCIGUQX-JGFKHHSSSA-N 440.712 8.285 30 1 IKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccc2Br)/C1=C(\O)OC(C)C 103992689 SJKSINPHQSMILW-PMIVHWTLSA-N 432.358 5.845 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 119291171 HXIUWYSJPGHECU-PSSLIWOJSA-N 428.657 5.657 30 1 IKEF in-man Cc1cccc(C(=O)/C=C(\I)c2cc3ccccc3nc2Cl)c1O 143150293 HHUKVKRWNRYHGH-GDNBJRDFSA-N 449.675 5.561 30 1 IKEF C=C(C)[C@H]1CC/C(C)=C\CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O 169334682 UAHZWYSHSHABFU-BIOGLRRUSA-N 441.008 5.259 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C=O)cc2)c1 169977588 YGVVXGLFJQYZKU-CSKARUKUSA-N 447.695 5.460 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255286746 ZDHPWKIVIBJYNM-WBEWTCRQSA-N 440.712 7.514 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587743254 CSOKOAFEFXVOQI-WAIKUNEKSA-N 433.409 6.309 30 1 IKEF C=CCOc1c(CC=C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800376 GJFFCRJUQVAVEJ-PEBXRYMYSA-N 446.360 5.514 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1SC(F)(F)F 587892870 ZOLXGUOLKXYPMK-UHFFFAOYSA-N 432.294 5.510 30 1 IKEF COc1ccc2nc(Cl)c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2c1 963183969 CPRGICPXIMIASC-FTJBHMTQSA-N 439.946 6.109 30 1 IKEF COc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)ccc1OCC(C)C 963184229 CXOSYENBZVISNH-LSYYVWMOSA-N 426.560 5.942 30 1 IKEF CC1(C)OB(CCC[C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)OC1(C)C 963192080 IPAGLWLWYPQDDE-RPLLCQBOSA-N 430.401 5.897 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C=CC(=O)[C@]5(C)O)[C@]4(C)CC[C@]3(C)[C@@H]2C1 2356339219 HVDFONKTLBTCGS-JAWFFQDUSA-N 440.712 7.348 30 1 IKEF C=C1[C@@H]2[C@@H](C(=CC)C(=O)[C@@H]2OC(=O)C(C)=CC)[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC 2356480471 FBGUGCFBJJKKCK-AVVQQZOASA-N 428.569 5.126 30 1 IKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](OC)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 2356549771 KJRINKQJNNYAGP-IHJBEOSKSA-N 445.600 5.323 30 1 IKEF C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C=O)CC[C@]4(C)CCC(C)(C)C[C@H]4[C@@]3(C)CC[C@]21C 2356676208 PLHCCRHQUKTWNO-MRQMQMIZSA-N 442.728 7.428 30 1 IKEF CC(C)[C@@](O)(C=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356709093 OMXJNTQILPPBLQ-OJNHZQACSA-N 430.673 5.929 30 1 IKEF O=S(=O)(c1cc(/C(O)=N/c2ccccc2Cl)ccc1F)N1CCCc2ccccc21 3022017 AOSIEUMHTBFUJY-UHFFFAOYSA-N 444.915 5.257 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 5158350 FELCJAPFJOPHSD-PGROKZIJSA-N 440.712 7.204 30 1 IKEF CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C 28103614 RKMUUBDGMXCYTN-NYDRHCHZSA-N 440.536 5.728 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 31900967 MLJQBZBIZKOJSO-GWSARYNTSA-N 438.656 5.172 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](O)CO)cc1 42964488 UNINHLLQTULJDY-RUZDIDTESA-N 435.649 6.090 30 1 IKEF CCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(OP(=O)(O)O)cc2)cc1 43450301 BQPWRFHWBDSPSG-UHFFFAOYSA-N 448.452 5.435 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CP(=O)(O)O)C(C)C 44181409 KYBOKOBAWFVZHS-QFIPXVFZSA-N 433.570 5.355 30 1 IKEF C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccc(C)cc21 84707914 IQIXCOVSIMNUKQ-SANMLTNESA-N 439.559 5.718 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 103993345 APSBQDJZNMVUPP-DVSFFSCISA-N 445.943 5.856 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 104071138 KOJJJJBCMFBSEH-ODUYVQIQSA-N 433.932 5.452 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CCCC)CCCO)C[C@H]1O 169346879 FJEJHNVKWLOQHP-VFTISTBPSA-N 444.700 6.342 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255225301 KZKFBEQAUKRRAG-XJFFMUSISA-N 440.756 8.679 30 1 IKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H](c3cc4c5c(cccc5n3)CC4)CC[C@H]12 587215632 KKQVEQSNSXCALS-OXEHRBDKSA-N 441.615 5.920 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)cc1OCCC(F)(F)F)CC2=O 587462418 QFNHUURIPNDMLP-JOCHJYFZSA-N 433.426 5.428 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cccc(C#N)c3)c2O)N1 587730541 FPXRDAXSCAZHLG-XMHCIUCPSA-N 437.312 5.456 30 1 IKEF CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccc(F)cc4)nn3)ccc21 1857560558 NHGZQEWKOJNGAS-LGJNPRDNSA-N 445.523 5.249 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(F)cc4)cn3c2)cc1 1911571190 VXTBZZIFZGIAOJ-NRFANRHFSA-N 428.463 5.301 30 1 IKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)C3=CC[C@@]4(C)CC[C@](C)(C=O)C[C@@H]4[C@@]3(C)CC[C@H]12 2356420551 FRJNLOYQCMSRFK-LXGICUNISA-N 438.696 7.556 30 1 IKEF C=C(C)[C@@H]1[C@H](O)C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356577736 NVVNESBGININNL-URCCRHQXSA-N 440.712 7.204 30 1 IKEF C=C(C)[C@H]1CC[C@@H]([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]23C)C(=O)O1 2356660336 JXNZJVUTMDXVNJ-LWPFMJIRSA-N 448.647 6.445 30 1 IKEF C=C(CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356755341 BHAJTNJZYVSPOE-YQKPSPRLSA-N 430.673 5.641 30 1 IKEF O=C1C=C(C=Cc2ccccc2)C[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)C1 2356755844 YWRWOKCDBFSFCZ-LOSJGSFVSA-N 428.484 5.379 30 1 IKEF C=C(C[C@H](C)[C@@H](C)C(C)C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798285 PBQVTPLZCQBCFN-ARXCDXFBSA-N 428.701 6.916 30 1 IKEF N#C/C(=N\c1ccccc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 17211080 JVWDUURTIAJSPV-QCWLDUFUSA-N 429.479 5.818 30 1 IKEF CCCCCCCC[C@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 23249182 DAJDDWFJQKPPBN-SANMLTNESA-N 434.668 5.604 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@](C)(F)CC[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791659 HWJFYSSICSOIHQ-GWTSOTSGSA-N 432.620 5.407 30 1 IKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC 44386515 RFWRXBDBLIGDAF-QFIPXVFZSA-N 425.654 6.275 30 1 IKEF in-vivo COc1ccc(/C=C/C(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1 45303295 BPDPSEQRJZMIKU-XDHOZWIPSA-N 430.507 7.036 30 1 IKEF CCCCCCCCCCCC(=O)O[C@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C 85997668 IAUHMBNDLXLFPX-QFIPXVFZSA-N 428.569 6.339 30 1 IKEF biogenic O=C(C[n+]1cn([C@H](c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1 95590681 AWOUAUWGSGJJHS-SSEXGKCCSA-N 443.526 6.196 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 147885486 KXDWMRGZZBQREZ-CUSRYYJFSA-N 444.656 7.995 30 1 IKEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1 169718074 VRCWCZJYWZIXGH-XMMPIXPASA-N 449.579 5.930 30 1 IKEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)C[C@@H]2c1ccccc1)OCO4 473083678 PFRJZRVFRYEUFK-FGZHOGPDSA-N 441.527 5.330 30 1 IKEF Fc1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)nc1Br 587155726 PKINJHCWVLJKPV-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF Cc1cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(Cl)cc1 587498094 CUSOYVUMAMNHPP-HHHXNRCGSA-N 444.962 6.401 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(O)ncnc2[nH]1 587960985 RACRWJWMIOZQTP-KTKRTIGZSA-N 428.665 7.809 30 1 IKEF CN(C)CCCCOc1ccccc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199811 ZAUJQVLWSFUGQA-LMSSTIIKSA-N 439.603 5.620 30 1 IKEF CCCCCCCCCCCCCCC[C@@]1(CC)c2ccccc2C[C@@H](C)N1CCC 963242373 PMBSNZBJYSIMGD-OFSOJUDTSA-N 427.761 9.430 30 1 IKEF COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1[N+](=O)[O-] 1857621593 BJCZTEUDQLRHIM-UHFFFAOYSA-N 449.459 5.053 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)CC1=CC3=O 2356325263 NWWFNBWEOSOPAK-WHNUCQINSA-N 426.641 5.769 30 1 IKEF CCCCCCCCCCCC[C@H]1C(=O)Oc2cc3c(cc21)C[C@@H](CCC(C)C)OC3=O 2356589957 ZBZXQEXMHFZLEI-DHIUTWEWSA-N 442.640 7.518 30 1 IKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C 2356640549 GWBCZBYZTOXJFQ-PCQYJHOKSA-N 426.685 6.980 30 1 IKEF CCCCCCC[C@@H](CCC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccc(O)cc1 2356743812 DUAHGPRCUDKXJO-JTHBVZDNSA-N 425.593 5.739 30 1 IKEF CNCC[C@@H](/N=C(\S)Nc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)c1ccccc1 13799663 MMNRBCQRTTZZHX-LYEHBBOLSA-N 446.624 6.217 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCC(=C)C(C)(C)C)C[C@@H](O)C[C@@H]1O 28869447 UAFNLUQZVDRWEB-MOFNPVRRSA-N 442.684 6.382 30 1 IKEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 38733586 CVUGQYANPDQHFV-DAORKYKSSA-N 447.619 5.855 30 1 IKEF CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43362112 WGKRHPJCQPXIJK-RPWUZVMVSA-N 431.661 7.134 30 1 IKEF CCCCCCN(CCCCCC)C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574405 SQMFUILLWCEARF-UHFFFAOYSA-N 431.383 6.649 30 1 IKEF biogenic CCCCCC/C=C\C[C@H](CC)CC[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 85505885 MBIKVFQAWGBHEU-NQWNMSKQSA-N 429.689 7.398 30 1 IKEF biogenic,in-vitro C[C@H](CS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 95575077 MXRNEBGFCGOTKX-IPISDEMTSA-N 429.541 5.873 30 1 IKEF Oc1c(/N=N/C(S)=N/c2ccccc2F)c2ccccc2n1Cc1ccccc1Cl 101921459 NVQNADPRMOAQOX-CYYJNZCTSA-N 438.915 6.889 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C[C@@]1(CC(=O)O)CC(=O)C=CC1=O 238781520 CQIAZMYXIDDPPU-ZNUIHQMJSA-N 440.624 7.081 30 1 IKEF CCOc1cc(/C=C/c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1OC(F)F 587130076 JUFDLZRVJBVJRT-GQCTYLIASA-N 449.326 5.783 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(C#N)cc1)(c1cccc(C(F)(F)F)c1)O2 587381442 JAYGQJOLWMPLPV-DEOSSOPVSA-N 436.433 5.571 30 1 IKEF CCCCCCCCC1(CCCCCCCC)CC(=O)c2ccc3c(c2O1)CCCC3 587523183 KBNRGTRHQDJOAW-UHFFFAOYSA-N 426.685 8.771 30 1 IKEF Cc1nn(C)cc1C(=O)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626589 XMOWHVMYKULEFJ-UHFFFAOYSA-N 425.279 5.416 30 1 IKEF Cn1cccc1CN1CCc2sccc2[C@]1(CCCCC#N)c1cccnc1Cl 962377704 XSDAUUGHMOSNTM-HSZRJFAPSA-N 425.001 5.521 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc([N+](=O)[O-])cc1)C(F)(F)F 963187172 HYMVRFLHULYOKR-GOTSBHOMSA-N 437.421 5.524 30 1 IKEF Cc1cc(Br)cc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1O 963187709 JCWXYJMZUSBHRD-ZCYQVOJMSA-N 447.376 5.850 30 1 IKEF CCOc1ccc([C@@]2(C=O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OCC 963198769 WQGHTWXBIVRCSK-NAKRPHOHSA-N 440.543 5.049 30 1 IKEF COc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccccc3)CC2)n1 1772642463 YVCSXSCQGJWNQD-UHFFFAOYSA-N 442.563 5.448 30 1 IKEF N#Cc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(C#N)cc4)cc3)cc2)cc1 1857596071 SAKKEWLGUSSOLE-GKTLAHRSSA-N 440.510 5.989 30 1 IKEF N#Cc1ccc(/C=C/C(=O)N(Cc2cccc(Cl)c2)Cc2ccccc2[N+](=O)[O-])cc1 1911584184 YTHWQQYABXJHOW-OUKQBFOZSA-N 431.879 5.362 30 1 IKEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1 2356301647 OTZLGHULPFHRHI-ZFGGDYGUSA-N 426.560 6.078 30 1 IKEF CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356763656 PRKRLDJHSWQHED-XTYNCXMGSA-N 426.685 7.124 30 1 IKEF CC1(C)CCC2=C(C1)[C@]1(C)CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)[C@H](O)C[C@]43C)C1=CC2=O 2356806764 VYPFTSXKQKGULL-DFNHMEQBSA-N 440.668 5.993 30 1 IKEF C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)c(C)c1)C1CCCCC1)C(=O)O 13557885 ZBZNIKTVTHQJBU-QICHVEDASA-N 446.547 6.221 30 1 IKEF C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 13981356 ZNGHNRMWUHQCML-UHFFFAOYSA-N 428.428 5.084 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 27418695 PSWKLSOBPNHZSY-VCMVVZTBSA-N 430.673 5.951 30 1 IKEF CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(OC)c3)ccc21 64541030 NEPXZIQLNWQNTL-UHFFFAOYSA-N 448.651 7.088 30 1 IKEF COc1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cccc(Cl)c4)nn3)c2)cc1O 71331903 GICSVAJREPXLHX-CSKARUKUSA-N 431.879 5.198 30 1 IKEF Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2c(F)c(F)cc(F)c2F)n1 72186370 GJFQUPQFUWJBOV-KRWDZBQOSA-N 431.389 5.152 30 1 IKEF CCCCCCCCCCCCCCCC[C@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O 85628796 MMRJMBZSARWOAY-LJAQVGFWSA-N 446.716 8.194 30 1 IKEF biogenic CCCn1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(C#N)c2ccc(OC(F)F)cc21 96908662 JHSXIEPKJGBGMB-UHFFFAOYSA-N 445.491 5.095 30 1 IKEF CCCCCCC[C@@H](C)CCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 169621907 CIDYATGWQIHNDB-RMAFPMSHSA-N 448.776 10.422 30 1 IKEF C=C[C@@]1(C)CC[C@H]2[C@](C)(CC[C@H]3[C@@](C)(COC(=O)c4ccccc4)[C@H](O)CC[C@@]23C)O1 238783528 KHVBEAMYEJGGHW-DDTYRZRBSA-N 426.597 5.551 30 1 IKEF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)C3=CC[C@@]21C)C(C)C 255279103 WYYJPXGEABMVGW-CDZAHOLJSA-N 442.684 6.095 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 299810322 RXVIHDNLTKWAIL-FWDBGAMHSA-N 431.661 5.800 30 1 IKEF CCCCCCCCCCCCCCCCCCCc1c(C)c(N(C)C)nc(C)c1O 299832679 QQCDCMSVAAXYIU-UHFFFAOYSA-N 432.737 8.664 30 1 IKEF Cc1cc(=N)c2ccccc2n1CCCC#CC#CCCCn1c(C)cc(=N)c2ccccc21 377811080 ICEMCWMMMOZPAE-UHFFFAOYSA-N 446.598 5.439 30 1 IKEF CCOC(=O)c1c(-c2ccc(F)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626656 VPCNEEWYHXAUBZ-UHFFFAOYSA-N 437.286 6.327 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)ncc2[nH]1 587962293 CVRXXVLMNWUZNC-HDHGKTRGSA-N 428.020 6.548 30 1 IKEF O=C(/C=C/c1ccccc1O)c1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1 653867719 BEZBDVWUDANCMK-DTQAZKPQSA-N 434.451 5.247 30 1 IKEF Cc1sc2c(c1C)CCN[C@]2(c1cccc(C#N)c1)c1cccc(CN2CC=CC2)c1 963009326 LLXUUYPADVGGCZ-HHHXNRCGSA-N 425.601 5.046 30 1 IKEF C[C@@]1(c2cc(Br)ccc2O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191623 HDBZDCVTGSLWEU-VWNXMTODSA-N 433.349 5.541 30 1 IKEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1c(Cl)cccc1Cl 1857557061 RUJCHZIIGBQZHG-LSHDLFTRSA-N 446.388 5.855 30 1 IKEF COc1ccc(C=C2CC[C@]3(C[C@@H]4CCCC[C@]4(O)O[C@@H]3c3ccc(OC)cc3)C2=O)cc1 2356454407 LHZZMHLXKOFUGQ-QTMWPNOBSA-N 448.559 5.477 30 1 IKEF CCCCCCCCCCC[C@H](C)CCCCCOC(=O)C=Cc1ccc(O)c(O)c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c5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27203032 AIIXYCDTEGICEE-KJBMQWHDSA-N 439.603 5.204 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 29338837 PSWKLSOBPNHZSY-MRLOHVKISA-N 430.673 5.951 30 1 IKEF O=P(/N=C(/Cc1ccccc1)N1CCOCC1)(Oc1ccccc1)Oc1ccccc1 53199574 ILWYVUFUASLKKZ-IZHYLOQSSA-N 436.448 5.226 30 1 IKEF C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 137665933 XSDDNSUCLCIHER-BXPWWIANSA-N 440.756 8.581 30 1 IKEF CCCCCCCCCNc1c2ccccc2nc2cc(C(=O)N3CCN(C)CC3)ccc12 169331375 XVKLPIWNXZXEGO-UHFFFAOYSA-N 446.639 5.938 30 1 IKEF CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 169713941 AAPWPJPYGFXASA-GWGFVPTKSA-N 430.677 5.647 30 1 IKEF Fc1c(F)c(F)c2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2c1F 587117243 QWCUWXRHHOLBNU-UHFFFAOYSA-N 426.723 5.108 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(Cl)cc(Cl)c2)N1 587702236 OQOIPTLKOXRASH-XTZNXHDOSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCC/C(=C/c3ccccc3)C2=O)N1 587822620 LQRCMZXDFBHVDB-XRYRHFRYSA-N 428.345 5.616 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1OC 587899311 ATDULXNWIRLGSI-UHFFFAOYSA-N 430.523 5.282 30 1 IKEF COc1ccc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1C(F)(F)F 963189398 CRHCCBFTTQRAAE-UKILVPOCSA-N 436.477 6.100 30 1 IKEF O=[N+]([O-])c1cccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)c1 1857620190 FBLLUAHRIBEPRJ-LJQANCHMSA-N 434.805 5.122 30 1 IKEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1F 13587320 MLRVMBKFYVGDFU-UHFFFAOYSA-N 439.918 5.001 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(C(=O)NO)cc1 36151642 SINCREJZYIHLQD-KTKRTIGZSA-N 430.633 6.459 30 1 IKEF in-vivo C=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 40403082 PBVVKFJYSQAHNK-UHFFFAOYSA-N 437.587 5.103 30 1 IKEF O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccccc1O 40950230 LHMDXKJKKAITQJ-BMRADRMJSA-N 436.507 6.446 30 1 IKEF in-vivo COc1cc(/C(=N/OC(=O)OC(C)(C)C)c2ccc3ccccc3c2)cc(OC)c1OC 45506504 UEFOLCWLQLXJLK-XTCLZLMSSA-N 437.492 5.570 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCO 86051746 KRYFHCLJLPIRLE-SSEXGKCCSA-N 438.825 10.777 30 1 IKEF biogenic CCCCCc1ccc(-c2cn([C@@H]3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)nn2)cc1 299823855 BOMZXGCEJNCDBG-AREMUKBSSA-N 441.531 5.204 30 1 IKEF Cc1ccc2c3c(c(CC=O)c([C@H](C)NC(=O)OC(C)(C)C)nc13)-c1ccccc1C2=O 586994921 BOKCHUPLLGKVCF-HNNXBMFYSA-N 430.504 5.082 30 1 IKEF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc(Cl)nc(C#N)c2[nH]1 587086339 GGBULVWDWYWYTH-VOTSOKGWSA-N 443.725 5.513 30 1 IKEF CCCCCOc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br 587189902 GIVKBVQOANDTLQ-CQSZACIVSA-N 428.330 5.906 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 587230887 ODAJDKXOOUYZSZ-UHFFFAOYSA-N 429.483 5.340 30 1 IKEF CCCCCCC[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356409 PGEOOWRKJXNCAE-IXCJQBJRSA-N 448.534 6.852 30 1 IKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550603 VHNDAMJLARPPFQ-ZJSXRUAMSA-N 440.417 6.234 30 1 IKEF CCCCCCCCc1cc(Br)sc1C#Cc1cc(Cl)ccc1OC 587919299 YDVDMTSQQMEVTR-UHFFFAOYSA-N 439.846 7.475 30 1 IKEF COc1ccc(-c2c(CC#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857604832 VYVWJSOOXJREHM-UHFFFAOYSA-N 432.483 5.098 30 1 IKEF CC(C)[C@H](C)[C@H](O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@]12O[C@H]2C3=O 2356325944 RTQWQWAJAUQCJI-JNBIJYCJSA-N 444.656 5.060 30 1 IKEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356369028 OXAKJVWJYGRUDJ-ANIFXPGOSA-N 433.636 5.372 30 1 IKEF CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O)C(=O)O 2356461545 LFQUGWZUSHDCOE-UHFFFAOYSA-N 438.608 7.002 30 1 IKEF C[C@@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C[C@H](O)[C@@]3(C)CC[C@@]12C 2356519667 LNNWSVKNXMQWRK-GBSJDECNSA-N 440.712 7.204 30 1 IKEF C[C@@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C[C@H](O)[C@]3(C)CC[C@@]12C 2356519668 LNNWSVKNXMQWRK-JMBYHVTRSA-N 440.712 7.204 30 1 IKEF CC(=O)C=CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@@]3(C)CC[C@@]2(C)C1 2356569742 QQLXJFLLGKNMKR-CJGDHJTCSA-N 426.685 7.556 30 1 IKEF C=C(CC[C@@H](C)C(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356571738 AIDAHBIRMBDMGU-MVQCIYPVSA-N 442.728 8.206 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@]3(C)C[C@H](O)[C@@]12C 2356605298 AKEBCZVGDRGJGM-WVWMZSCRSA-N 436.592 5.393 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OC)cc4cc23)c(C)cc1Cl 13673251 YZQUCHVNBPVHAO-UHFFFAOYSA-N 433.895 5.991 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2ccc([N+](=O)[O-])cc2)c2cncn2C)ccc1C#N 28353925 RCINQVGGOPIMBH-AREMUKBSSA-N 438.487 5.482 30 1 IKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1O[C@@H]1CCOC1 28902949 WWFVJABFOVSPCE-QGZVFWFLSA-N 445.733 6.415 30 1 IKEF CCCCCCCCCCCCCCCC(=O)NC1CCN(Cc2ccccc2)CC1 49761801 BFGCYYVKJZKPTQ-UHFFFAOYSA-N 428.705 7.249 30 1 IKEF C=C1CC[C@@]2(C)[C@@H]([C@@H]1C)[C@@H]1CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O 100778768 IOPDFSGGBHSXSV-VTVLJTKWSA-N 442.728 6.996 30 1 IKEF endogenous,in-man COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 103523319 UVWDZRFYNGTNLU-PMIVHWTLSA-N 438.351 5.627 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](c4ccccc4)C2)[C@]13C(=O)O 169361560 CYJISELXMMZBFJ-QBSKYTSHSA-N 447.575 5.429 30 1 IKEF C=C(C)[C@@H](O)CC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 238773034 LJCSNXYUPAISEK-CHGYTONISA-N 442.728 7.450 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255204274 CTSXUIWIOTUWDC-CGRFPGENSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255281732 XRTGGEDZRXMTSN-IOSAWWICSA-N 440.712 7.204 30 1 IKEF N#Cc1ccccc1SC1=C(O)C[C@H](c2c(Cl)cccc2Br)CC1=O 299826537 GWYLMRVMCFHIIN-LBPRGKRZSA-N 434.742 5.983 30 1 IKEF C=C1Nn2c(nc(C(C)C)c2[C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)S1 963191806 IGXJKIMLMMUFEG-FYYLOGMGSA-N 427.577 5.339 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1Cl 963197218 YQTRTYYFKMIFJD-REWPJTCUSA-N 438.314 6.114 30 1 IKEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccc(OC(F)(F)F)cc4)cc(C)c3CC[C@@H]12 1772601029 CDGHPUIQISGMRU-FXAWDEMLSA-N 432.394 5.138 30 1 IKEF Cc1ccc(C#CCN(c2ccc3nc[nH]c(=N)c3c2)c2c(Cl)cccc2Cl)nc1 1857538943 HFACJFZWAQCBBU-UHFFFAOYSA-N 434.330 5.242 30 1 IKEF C[C@](O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857578197 OPIOQEFQCCOQGB-KRWDZBQOSA-N 448.388 5.078 30 1 IKEF C=C(C[C@H](C)C(C)C)[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356396665 RIRNENIKPHEKQY-GJNOBMCASA-N 426.729 8.047 30 1 IKEF C=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C1C(=O)O[C@H](C=C(C)C)[C@@H]1OC(C)=O 2356444448 VSUAUQMIDRMCCY-DNQXCXABSA-N 444.568 5.308 30 1 IKEF O=C1C=C(C=Cc2ccc(O)cc2)C[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)C1 2356690060 KNBZCYSSOZHKRK-LOSJGSFVSA-N 444.483 5.085 30 1 IKEF O=C(/C=C/c1ccccc1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1 39233985 NORWNVXWVABTCI-WUKNDPDISA-N 436.507 6.446 30 1 IKEF CCC[C@H](Sc1nc2cc(Cl)ccc2s1)/C(O)=N/S(=O)(=O)c1ccccc1 72175053 YCXCACWPVAVBCB-INIZCTEOSA-N 440.999 5.556 30 1 IKEF N#Cc1cccc2c1ccn2-c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(N)=O)n1 114592038 JIQCAZNBSXNFJX-UHFFFAOYSA-N 448.457 5.594 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CCC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 238787839 INMUZOBPSGXABB-OJIQHVHUSA-N 440.756 8.415 30 1 IKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255286809 ZEDMXJOKIJVWKQ-XIPBKTSBSA-N 426.729 8.191 30 1 IKEF C=CCOc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(O)c1 587523601 KXPLQOVXUXEVFD-NDEPHWFRSA-N 426.512 5.745 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@@H](C#N)c2ccccc2)(C(F)(F)F)N1 587701999 DEGQNCZTKYBJFG-DJCROIMJSA-N 427.239 5.187 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587736002 XUEYSKTVTUOEST-YZLKXDRISA-N 443.360 5.734 30 1 IKEF 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5.363 30 1 IKEF CC[C@@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119274145 XWLHFTUCQDCSTJ-DTSSAZDSSA-N 444.700 6.175 30 1 IKEF in-man CCc1[nH]c(=O)c(Cc2cc3cc(OC)ccc3nc2N=[N+]=[N-])c2cc(OC)c(OC)cc12 169703378 WJISZAFXHXDLKT-UHFFFAOYSA-N 445.479 5.197 30 1 IKEF C/C(=C/CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@H]21)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 255260948 QIYPKRHGDIQKEC-VWUKMMMESA-N 440.624 6.151 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 255262251 RFCPTXGFYWKJJB-LHPPFPOTSA-N 442.728 6.997 30 1 IKEF O=C1N/C(=N/c2csc(-c3ccc(Cl)cc3)c2)S/C1=C\c1ccc(Cl)cc1 299863753 PWYOHKDYOHNYRT-NVMNQCDNSA-N 431.369 6.614 30 1 IKEF CCCCCCCCOc1cc2nc([C@@H]3CCCO[C@H]3CC)[nH]c2cc1Br 586909449 DYUUNSBKIPDHNK-UZLBHIALSA-N 437.422 6.737 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc2c1 587001515 ZBJHFDFHSXDELS-UHFFFAOYSA-N 438.716 5.525 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2c1 587115281 RDOCNDCWWWHDGQ-UHFFFAOYSA-N 446.024 5.040 30 1 IKEF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587174679 LPKDLXKPOIMBOH-ZDUSSCGKSA-N 430.327 5.463 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587767463 AWISGDCSSNRDEB-ASSNKEHSSA-N 438.300 5.271 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#Cc3ccccc3)cs2)N1 587849277 RZWMRFCGKQOPMN-RCDICMHDSA-N 426.354 5.673 30 1 IKEF C=CCOc1c(Br)cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)cc1OC 963118620 GIYSEZGTQJMNQS-SFHVURJKSA-N 443.168 5.564 30 1 IKEF N#Cc1ccc(/C=C/C(=O)N(Cc2ccc(Cl)cc2)Cc2ccccc2[N+](=O)[O-])cc1 1911582668 MOELLMXTMCNETP-SDNWHVSQSA-N 431.879 5.362 30 1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCn1c(=O)n(C)c2ncnc(N)c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c1ccc(/C(=N/O)N2CCN(C3CCCC3)CC2)c(Oc2cc(Cl)ccc2Cl)n1 72102251 RSOCSSXYKOZVKA-QLYXXIJNSA-N 449.382 5.185 30 1 IKEF O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1cccc(Br)c1 84739535 HUGNCTJVMCNVSL-NJNXFGOHSA-N 434.293 5.060 30 1 IKEF C[C@H](C=O)CCCCCC[C@H](/C=C/c1ccccc1)CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1 85510329 QGOVYTINXNFUSS-IAALSDLFSA-N 449.615 6.507 30 1 IKEF biogenic,in-vitro C=C[C@@](C)(/C=C/[C@H](C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 85595266 XXQORUYLYHOQDQ-KUTRMLOGSA-N 438.784 10.499 30 1 IKEF in-vitro 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446.404 5.751 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(OC)cc2[n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c1c(-c2ccc(C#N)cc2)sc2ccccc12)NCc1ccccc1 45385847 QCHLDZUCLDMKJC-QHCPKHFHSA-N 426.541 5.314 30 1 IKEF CCCCCCCCCCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 49589404 GVZFADGLKSRYNW-RSXGOPAZSA-N 448.717 5.931 30 1 IKEF Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(Cl)cc4)cc3)ncnc12 96932580 GBKOZYQHYSSZIG-FNCQTZNRSA-N 426.903 6.680 30 1 IKEF COc1cccc(-n2c(NN=C(c3ccccc3)c3ccccc3)nc3ccccc3c2=O)c1 103296877 FUIPQNJTWHTFOO-UHFFFAOYSA-N 446.510 5.259 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H](c2cccnc2)/C1=C(/O)OC(C)C 104076500 USGBEZTVTKMAFO-FYWRBEMQSA-N 436.939 5.889 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CC 136832936 QLEBORADJZGXKR-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF C[C@]12CC[C@H]3[C@@H](C[C@H](c4ccccc4)C4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1 141057922 IWSWMVLTXZISIS-BXULWJFZSA-N 441.590 7.140 30 1 IKEF CC(C)c1ccc([C@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1 299860260 IXYPNNKEQPKEKR-SANMLTNESA-N 434.539 6.749 30 1 IKEF C=C(C)COCCNc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 586997543 SNJRKKVAYJWPNO-UHFFFAOYSA-N 434.539 6.426 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Br)cc1Cl 587892921 GLASWRQYWMLKHO-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF O=C(/C=C/c1ccccc1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 653835832 BKZCMIZCBYJRRC-HMMYKYKNSA-N 427.507 6.937 30 1 IKEF C=C(CCCC)[C@H]1c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn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c1ccc(C(=N/c2ccc(Cl)cc2)/N=N/c2ccccc2)cc1 5582783 GFXGMUWGQGZSHB-LGUDKFJLSA-N 440.938 6.836 30 1 IKEF C/C=C(\C)C(=O)OCc1ccc(-c2ccc(C#CCCOC(=O)CC(C)C)s2)s1 14488893 XJVZTVNLNRBKPZ-YAXRCOADSA-N 430.591 5.817 30 1 IKEF Cc1cc(F)ccc1NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574674 UPRUFHQKHOBJOR-SECBINFHSA-N 437.180 5.108 30 1 IKEF biogenic CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)cc3)c2)CCCC1 85630042 JJNQZAOVQUPWJL-XMHGGMMESA-N 436.592 6.528 30 1 IKEF biogenic,in-vitro O=C(/C=C/c1cccc2ccccc12)c1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1 169306872 MIOCGYCZUPKSPI-FLFKKZLDSA-N 438.526 7.785 30 1 IKEF CCCCCCCSC[C@@H](O)COc1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1 169321972 NJFSOGTWQCAYPT-KRWDZBQOSA-N 444.549 5.088 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587542280 IIFLKUZHNZAKQO-UGKGYDQZSA-N 441.266 5.414 30 1 IKEF O=C(c1c(C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587633734 KEPMUSFCTVWSIM-UHFFFAOYSA-N 449.166 5.977 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587640191 FXQQQKDRMHZINO-SSDOTTSWSA-N 437.277 6.716 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@]2(C#N)Cc2ccc(F)cc2)N1 587734550 NZKAGVRNNVEDTO-KHIBUBOWSA-N 431.324 5.393 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(C)(C)C)cc2[nH]1 587965388 RVHWIQHAPLADSH-WQZWDEKQSA-N 448.695 7.797 30 1 IKEF CCCCCCCCN(CCCCCCCC)CCCCCCCCCCC(=O)OC 653735917 BTYUHAJGDYKYCR-UHFFFAOYSA-N 439.769 8.693 30 1 IKEF CCOc1ccc([C@]2(C=O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OCC 963198767 WQGHTWXBIVRCSK-LEAFIULHSA-N 440.543 5.049 30 1 IKEF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)O3)cc1 1772601337 HIHHNVQZVZXERP-FQEVSTJZSA-N 433.895 5.414 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2C[C@@H](O)C(C(C)=O)=C[C@@]21C 2356414319 JBPWKIMADBDSID-YRLQIATKSA-N 430.629 5.473 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356422867 WDGHOCRUYGWLGY-LERQRFRNSA-N 428.701 6.750 30 1 IKEF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356464331 GCHGDPVSONOHQE-JQDPJDDSSA-N 438.656 5.066 30 1 IKEF CC[C@@H]1O[C@]1(C)[C@H](O)[C@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C 2356478829 UXKOWSKTTJGCJD-VHRLNPJWSA-N 445.600 5.059 30 1 IKEF C#C[C@@H](O)C=CCCCCCCC#Cc1ccc(C#CCCCCCCC=C[C@@H](O)C#C)o1 2356654845 MSEPEXPRPXXNRF-HNRBIFIRSA-N 444.615 5.764 30 1 IKEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@H](OC(C)=O)[C@@H]1OC(=O)C=C(C)C 2356684835 WOYMJHZBAHCGIL-UTWJVYTASA-N 446.628 5.366 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C(=O)C[C@@]3(C)CC[C@]12C 2356711289 RDWGFOQOZANCPB-NFJBMHMQSA-N 434.620 6.812 30 1 IKEF COc1cccc(-c2cc(C=O)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559199 OBUCNJQMVYNQBD-MHZLTWQESA-N 437.499 5.086 30 1 IKEF COc1ccc(-c2nc(/N=C(\N)NC3CCCCC3)sc2-c2ccc(OC)cc2)cc1 13735792 DZOOICCCYHXCMR-UHFFFAOYSA-N 436.581 5.363 30 1 IKEF C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnc4)ccc2-3)cs1)COc1ccccc1 28641792 SKZURSUEKLJOJT-UHFFFAOYSA-N 448.551 5.385 30 1 IKEF COCC[C@@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl 36286375 DIFWLIKHISATKJ-QFBILLFUSA-N 449.330 5.324 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@@](C)(O)[C@H](C)CO 38791513 HOAHUGFGTSIPSG-OGXKGKIDSA-N 428.657 5.728 30 1 IKEF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1nc2cc(C#N)ccc2n1C 58480230 VJKRKKNVGNOIMK-LEWJYISDSA-N 435.318 5.427 30 1 IKEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\Nc2ccc3ccccc3n2)cc1OC 61887768 LZUZUJJQXOOJDA-QRQIAZFYSA-N 449.514 5.551 30 1 IKEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(Cl)c(O)c(OC)c2)cc(Cl)c1O 103077696 MGHOUBNQJDJVGE-LJFKNHCYSA-N 437.275 5.159 30 1 IKEF O=C1C(=O)c2ccccc2C2=C1[C@H](c1ccccc1)c1c(-c3ccc(Cl)cc3)n[nH]c1N2 103266853 YQUAIWIJULQZJT-IBGZPJMESA-N 437.886 5.464 30 1 IKEF COc1ccc(CSc2nc([C@H](C#N)c3ccc(Cl)cc3)c(C(C)C)c(=O)[nH]2)cc1 103299866 CZCBGESKIRLPIN-LJQANCHMSA-N 439.968 5.503 30 1 IKEF C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118936904 QCGMIFBWAQSUQY-KZYHVLEJSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@]1(C)OC2=O 169686856 MCYXVGGWZURKPH-SANMLTNESA-N 442.552 5.546 30 1 IKEF C#C[C@H](O)/C=C/CCCCCCCCC[C@@H](C)CCCCCCCC/C=C/[C@@H](O)C#C 199330998 VAEFGKZDLREYOM-XRLFQHQHSA-N 428.701 7.355 30 1 IKEF N#CC[C@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332151 CHOBFXWZYYTWIR-LMSSTIIKSA-N 449.481 6.366 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334685 KCFWYKHBXUCQSS-XTEPFMGCSA-N 447.550 6.728 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587764224 CGCHJLBGRWBOLV-QMHKHESXSA-N 442.376 5.270 30 1 IKEF Cc1ccc2nc(-c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3)cn2c1 587883363 IJSAYJZYWVRWQY-UHFFFAOYSA-N 448.353 5.327 30 1 IKEF COc1cc2cc(OC)c(C#Cc3cc(Cl)ccc3OC)cc2cc1Br 587907062 DCTYSZKRMMNGMJ-UHFFFAOYSA-N 431.713 5.681 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(Cl)ccnc2[nH]1 587962348 FEBSKFKFSVDGGJ-KNGCJLJISA-N 428.020 6.548 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)nc1 963195721 VRGNORKJVISAGM-JDXGNMNLSA-N 440.550 5.677 30 1 IKEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OC 1857744359 XYMDPNDKLPYLRK-CHGLLVKUSA-N 448.346 5.001 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6CC[C@H](O)C[C@@H]6[C@H]5[C@]4(C)N3)=CC(C)=C2C1 2356367287 ZXYMDZNZBSLZHQ-PDNZCIINSA-N 449.723 6.959 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCC=C(C)CCC=C(C)CCC=C(C)C 2356496124 QBTSBTDUYWYFAJ-CIXDGQAGSA-N 426.729 8.955 30 1 IKEF CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CCC)O1 2356617203 UIKGSXDREMPCSW-WENCNXQZSA-N 444.549 7.086 30 1 IKEF Cc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1C 28363562 SLTNNJBBASOAGZ-UHFFFAOYSA-N 432.527 5.675 30 1 IKEF CSc1cccc(/N=C(\O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)c1 34858447 SUQVAWOCWZIBPE-UHFFFAOYSA-N 449.605 5.434 30 1 IKEF C/C(=C\CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@@H]1OC1(C)C 59155536 XKTXMMLYQVPCBO-MVJYRYOFSA-N 442.728 8.001 30 1 IKEF in-vitro CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82154753 XZRQQWJNPZUGPK-OALUTQOASA-N 431.584 5.411 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169319111 OPEDKDZTBILGTO-GSGREUAISA-N 430.677 5.601 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12 255221057 JHQYKZFATHVGSL-FWOMDNRWSA-N 444.700 5.887 30 1 IKEF CCCCCCCCCCCCc1ccccc1[C@@H]1S[C@@H](C(=O)O)[C@@H](C(=O)O)S1 299804449 BDUWLAJHXQHPPO-JHDGKUDLSA-N 438.655 6.535 30 1 IKEF FC(F)(F)c1nc2ccncc2cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587115979 HXCVRXZSBXVUMD-UHFFFAOYSA-N 433.262 5.241 30 1 IKEF N#CC1(c2ccccc2F)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587568774 MZHMCOPIPMZGTK-OIEGUCRUSA-N 429.447 5.267 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(/C=C/C(=O)c3ccccc3)o2)N1 587828615 OMLPOENICJYONA-RIZQNABLSA-N 440.312 5.701 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(CC#N)s2)N1 587849608 UKHWLOYPYULFFE-PEBXRYMYSA-N 441.369 5.542 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(/C=C2/N=C(SC)SC2=O)ccc1OC 587920117 AJWAVNHYHOGNFS-GZTJUZNOSA-N 429.950 5.090 30 1 IKEF N#C[C@H](c1ccc(Cl)cc1Cl)[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962698019 CLSDWTYMMQWNJJ-XYPHTWIQSA-N 447.215 5.099 30 1 IKEF CC1(C)OB(c2ccc3c4c2N(CC4)[C@@]32CC3(CCCCC3)Cc3ccccc32)OC1(C)C 963162550 XNDGTANIYOAGHN-GDLZYMKVSA-N 441.424 5.502 30 1 IKEF C[C@@](O)(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857619508 QZPWREWAYQLLBG-QGZVFWFLSA-N 448.388 5.078 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C=O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356302713 RFKHEEQSEZBUAP-AHDPCNSTSA-N 426.685 6.980 30 1 IKEF CC=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C 2356331815 RTCKAOKDXNYXEH-CLPQFWGYSA-N 431.620 5.959 30 1 IKEF CCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1 2356461455 HEWHLFWASLHENG-UHFFFAOYSA-N 446.672 8.306 30 1 IKEF CC(C)CC[C@@H]1O[C@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC(=O)[C@H]3[C@H]1C 2356554194 LTBDUCFISYPQDN-XKAFFIFHSA-N 428.613 5.083 30 1 IKEF CC(C)[C@](O)(C=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356709095 OMXJNTQILPPBLQ-TUDBYFQPSA-N 430.673 5.929 30 1 IKEF C=C1[C@H]2CC3=C(CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@@]34C)[C@H]2CC[C@H]1[C@H](C)CCC=C(C)C 2356874257 YUEXLVNRFHBHKG-OGEIFDHZSA-N 440.668 6.930 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1 13554097 XEYVAVWLDJJMQX-HHHXNRCGSA-N 429.483 5.008 30 1 IKEF C/C(=N\O[C@@H](c1ccc(COc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557870 QLOGQEBRCSYXFR-MJHSOURCSA-N 432.520 5.912 30 1 IKEF C=C(Br)CO[C@H](c1ccco1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 38143080 OFMGZSUFBURTOT-HKUYNNGSSA-N 436.346 5.382 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N1CCN([C@H](C#N)c2cccnc2)CC1 44307402 BCGSZZUUBNGFLA-AREMUKBSSA-N 440.676 6.272 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]([C@@H](C)CC)C(C)(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 70455272 XRMAXWTVSHRVBY-YMYIBVECSA-N 428.701 8.285 30 1 IKEF biogenic,in-vitro COCC/N=C(\O)c1cccc(-c2nc3c(Nc4ccc(C(C)C)cc4)nccc3[nH]2)c1 82082190 ISJYIRXKBKHYSX-UHFFFAOYSA-N 429.524 5.443 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 84710507 FIBGAYXHSCIKKR-GGAOEXDESA-N 438.740 8.789 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1OC 103866820 ZFNRFWYBQTUKGZ-DUPNSYFUSA-N 437.923 5.724 30 1 IKEF O=C1C[C@H](c2ccccc2)CC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3o1)N2 143607978 GLNKQEUBUVUTNJ-GOSISDBHSA-N 426.520 5.303 30 1 IKEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CCC21CCc2ccccc2CC1 169700386 GWWCGICESDTPKG-GDLZYMKVSA-N 448.570 5.081 30 1 IKEF C[C@@H]1CCC=C2C(=O)C=C([C@@]3(C)CC[C@](C)(O)C4=C3C(=O)C3=CCC[C@@H](C)[C@]3(C)C4)C[C@]21C 238732723 KCPLRCIBYNLYDH-GXGJKAJASA-N 448.647 6.431 30 1 IKEF C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@H]2C=C(C)CC[C@@H]1OC(=O)NC1CCCCC1 299811224 RHLSRRIHLQGXRQ-DQEYMECFSA-N 441.612 6.459 30 1 IKEF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(C#N)cc4[nH]3)cs2)cc1 587014718 XNVWCORFUMSGNG-UHFFFAOYSA-N 431.521 5.496 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(O)nc(O)nc2[nH]1 587959444 LZHLNVLZQJXGBM-MDZDMXLPSA-N 444.664 7.514 30 1 IKEF C=CCNc1nc(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c12)[C@@H](C)CCC3 958066012 NKZSOJKYTCVXPP-ZDUSSCGKSA-N 444.025 6.357 30 1 IKEF COc1ccc(C(=O)CC[C@H]2C=CN(Cc3cccc(Cl)c3)C=C2C(C)=O)cc1OC 1857632853 OYPCNXLINUJIIK-IBGZPJMESA-N 439.939 5.439 30 1 IKEF C=C1CC(=O)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 2356442779 OYIYUEKSKVDJKO-JQFJMVOVSA-N 440.712 7.204 30 1 IKEF O=C(O)CCCC#CC#CCCCCCCC=C(Br)C=CBr 2356628407 RLRJXJRYJUCIAH-UHFFFAOYSA-N 430.180 5.776 30 1 IKEF COC(=O)CCCC#CC#CCCCCCCC=C(Br)C=CBr 2356761825 GBWKQJGRPRQCAJ-UHFFFAOYSA-N 444.207 5.865 30 1 IKEF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@@]2(C)C=CC(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)C1 2356801553 RPJCKWYUHRKRDB-NDAIECKUSA-N 433.548 5.869 30 1 IKEF C=C[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356841459 NIUYZDPKIQBAJN-WKKWWBAXSA-N 444.700 5.887 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(O)cc(OC)cc1OC 36349553 UCKSZWKYQQCGAI-VAWYXSNFSA-N 433.633 7.385 30 1 IKEF CCCCCCCCCCCCCCC[P@@](=O)(O)O[C@@H](CC(=O)O)C[N+](C)(C)C 43860458 MUHCFQDKSQLITD-NRFANRHFSA-O 436.594 5.829 30 1 IKEF CC[C@H](N/C(=N\c1cccc(Cl)c1Cl)Nc1ccc(C#N)cc1O)c1ccccc1 45168404 IWXGCCZTXLHEGJ-SFHVURJKSA-N 439.346 6.411 30 1 IKEF Oc1ccc2ccccc2c1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 64298244 JFIAYZDAWAEUOS-PKAZHMFMSA-N 447.502 5.664 30 1 IKEF COc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1O 64503622 FOQHXJPUIMAQMQ-LPYMAVHISA-N 445.367 6.865 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](O)CO 85809453 DMTCXVVOISAOIM-MUUNZHRXSA-N 442.769 8.348 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC 86000460 BDIJKVTYVCFCGX-PMERELPUSA-N 438.825 10.920 30 1 IKEF biogenic CC(=O)Oc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1 101915298 PINGVNKRHOZKAY-LDADJPATSA-N 437.278 5.778 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 103523315 UVWDZRFYNGTNLU-AZZGVMCLSA-N 438.351 5.627 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(C)sc1SC 104085554 OKQRMTLLZHTISP-SEXCWSBGSA-N 439.602 6.153 30 1 IKEF CC[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]32C)C1=O 238773193 GADUESJTINJEPD-LCTNEHIHSA-N 442.728 7.738 30 1 IKEF CC(C)=CCC[C@@]1([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 255271101 UCFIUXHMKSHBDD-RWZBJMRFSA-N 440.712 7.302 30 1 IKEF CCCCCCCCCCCCCCCCCCCc1nc(N(C)C)c(C)c(C)c1O 299832555 PSMPRFAOBQWYQX-UHFFFAOYSA-N 432.737 8.664 30 1 IKEF C[C@@H](c1nc2cccc(OC(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130605 WKBMMKFPDNEZQL-YFKPBYRVSA-N 430.711 5.796 30 1 IKEF CCCCCCCC1(CCCCCCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598608 BRECWZKFBNAEKN-VWLOTQADSA-N 438.608 7.814 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)c1C 587900488 RCDDDHNETRDJDW-UHFFFAOYSA-N 430.523 5.287 30 1 IKEF CC1(C)OB([C@@H]2CCC[C@]3(C2)c2ccccc2CCN3[C@H](C#N)c2ccccc2)OC1(C)C 963183953 CPMCEQUJYWEQKA-LOLUNWTRSA-N 442.412 6.041 30 1 IKEF COc1ccc(Nc2ncnc3c2[C@H](c2cccc4ccccc24)C2=C(CCCC2=O)O3)cc1 1772642196 YUGQPFRHZHKUQV-XMMPIXPASA-N 449.510 5.913 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@@H](C(=O)O)[C@H](C)O)C1 2356377949 QPZGZYYCTJEEJI-CDCQYTEESA-N 428.657 7.040 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C 14769290 KNPRZNJIIPJQLW-YINJZXNASA-N 436.680 6.888 30 1 IKEF C=CC(C)(C)c1cc([C@H]2COc3c(cc4c(c3O)OC(C)(C)C=C4)C2)c(O)c(O)c1OC 31170067 ULNQYLUWBMRUST-MRXNPFEDSA-N 438.520 5.179 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@@H]1O 39013167 PSWKLSOBPNHZSY-XIKMMPMOSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCCCCCCCC[P@@](=O)(O)OCc1cccnc1 43100264 ILOZCYOBDTUYRC-UHFFFAOYSA-N 425.594 8.045 30 1 IKEF CCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)O)Cc1ccccc1 43356716 PQFVHSGMMNAEPV-HSZRJFAPSA-N 431.617 5.849 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)CSCc1ccccc1 49762199 MESLWWXSZWFWMU-VWLOTQADSA-N 434.734 6.845 30 1 IKEF CC[P+](CC)(CC)Cc1ccc(Oc2ccc(C[P+](CC)(CC)CC)cc2)cc1 84653575 DEQOGMZHHQSGDC-UHFFFAOYSA-N 432.569 8.634 30 1 IKEF C=C1C[C@@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)C[C@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23 85547181 XIPCDAZBXJUMEP-LAJHIBSWSA-N 426.685 7.198 30 1 IKEF biogenic,in-vitro CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 169309443 BFTLGLGNLAVSON-RSQLSBEUSA-N 444.704 5.943 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 253641650 RHQVURMSSJFKAS-NCYHPUFFSA-N 442.772 8.661 30 1 IKEF endogenous,in-man CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255264484 SHDLDZAFCBVGKJ-FSXSRMMUSA-N 440.712 7.348 30 1 IKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 263636447 FXLVCCDIUNLGKU-UEJVRRKOSA-N 436.592 6.308 30 1 IKEF COc1cccc(-c2cc(-c3cccc(CCC=O)c3F)nc3c2oc2ccccc23)c1 587361168 XEDGWUHSIXNALU-UHFFFAOYSA-N 425.459 6.594 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587728761 BHEBJMCDPHYVPW-VOIUYBSRSA-N 435.340 5.594 30 1 IKEF Cc1ccc([C@H](O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587885292 YIEWITKRVZAFIY-VWLOTQADSA-N 438.354 5.094 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(Cl)cc1Br 587891591 BGOXMWCAJLAXJT-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF C=CCc1cccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c12 587964538 BQGJZIYNTZPHBS-CITHLTSJSA-N 432.652 7.228 30 1 IKEF CCCCCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1O 653901756 MRMKOFUCDNSWBG-XMMPIXPASA-N 435.564 6.055 30 1 IKEF C=C(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1857742913 UPKVFBJFCYGFEP-GXNDYDBTSA-N 430.673 5.352 30 1 IKEF C[C@H]1C(=O)O[C@H]2C[C@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 1911584049 RTGYQUBCKDFOTO-YJJACVMYSA-N 438.608 5.267 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C2=O)[C@@]1(C)CC=O)C(C)C 2356332090 AUSQYKJYXFAPGL-ODFJCHRISA-N 440.624 5.210 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356425774 RWQNVDQAJWBQSC-HFGUCGNHSA-N 426.685 6.980 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)nc1 13489577 GTZYFRCYXBCPDJ-RUZDIDTESA-N 439.906 5.185 30 1 IKEF Cc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1 29127254 ZNKJQIMKBCLANK-UHFFFAOYSA-N 434.528 5.608 30 1 IKEF COc1ccc(/C=C/C(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c(CC=C(C)C)c1O 34363843 JIEHHEXNOZHGGL-XYOKQWHBSA-N 438.520 5.431 30 1 IKEF CC1=CC(=O)C=C[C@]12CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@](O)(CO)C(C)C 35241910 MRCQPLFTNLQVCS-VILWVLSMSA-N 428.657 5.706 30 1 IKEF COc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Cl)cc2)cc1 64516595 NNTKWYYKTFBZHG-DEDYPNTBSA-N 432.950 5.416 30 1 IKEF O=C(O)CCC/C=C/C[C@@H]1[C@@H](COCc2ccccc2)[C@H]2C[C@@]1(C#Cc1ccccc1)CO2 100757681 HNDGLXBLNRTVHT-DCETVORGSA-N 444.571 5.477 30 1 IKEF N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)nc3ncnn23)cc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in-man CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N=Cc3ccc(OC)cc3)cc1)CC2=O 587470597 UIQHHIVUOVDSDQ-MHZLTWQESA-N 429.516 5.985 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(O)nc(N)nc2[nH]1 587958738 HSFRTRGGPYESQF-KTKRTIGZSA-N 443.680 7.391 30 1 IKEF COC(CNc1cc(Oc2c(C)cc(C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1)OC 653699868 BHVZITKYXXOZJX-UHFFFAOYSA-N 443.507 5.009 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]12/C(=C1/CC(=O)c3ccccc31)C(=O)c1ccccc12 963228657 MIWPLPDVKNZTFD-NXGJMQGBSA-N 433.551 5.823 30 1 IKEF O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Cl)c12)c1ccccc1 1857590907 DMKDDGATLNBTRC-BVZFJXPGSA-N 431.944 6.175 30 1 IKEF COc1cccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)c1 1857651437 HGEYJWBCHSEYAI-DEOSSOPVSA-N 447.468 5.328 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1[C@H](C)CC[C@]2(C)CC[C@H](C)[C@@H](C)[C@@H]12 2356430945 XHXRUABNTFWFLY-HZFDUESHSA-N 426.729 8.191 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 2356572339 XXIKKMLIDXLAIK-NOXDEIGTSA-N 436.592 6.239 30 1 IKEF Brc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1 3949465 YYRZDQJDYDSABH-UHFFFAOYSA-N 447.376 5.386 30 1 IKEF O=C(O)COc1cccc2c1CCC[C@@H]2CC/C=N/OC(c1ccccc1)c1ccccc1 26010805 HTVLNXCMVKGGDM-LBGKPPMZSA-N 443.543 6.142 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@@]21C 26986421 GQHBWBBXPMQHAP-JMNNWOSASA-N 428.551 5.478 30 1 IKEF C[C@H](NC(=O)C(C)(C)Nc1ccccn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 45260335 LVZGNYLALXQLCQ-FDDCHVKYSA-N 446.982 5.328 30 1 IKEF O=C1CCCCCCCCCC/C(=N\OC(=O)COc2cccc(Cl)c2)CCCO1 59052314 JKWRBSJFGNHITP-LKUDQCMESA-N 437.964 5.856 30 1 IKEF C=C(c1ccccc1)[C@@]12C[C@@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1 71316912 QULCFEHAJUKZHR-XEVVZDEMSA-N 428.616 7.856 30 1 IKEF C=CCn1cc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)c2ccccc21 72106534 ZJNSMCGRKRIULU-HKWRFOASSA-N 445.349 7.353 30 1 IKEF N#Cc1ccc(Oc2ccc(CNC(=O)NCc3cccc(OC(F)(F)F)c3)cc2)cc1 84711637 MCYQXGZDMYRJFB-UHFFFAOYSA-N 441.409 5.249 30 1 IKEF C[C@@H]1C(=O)O[C@@H]([C@@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@H]1C 96085805 UISXVQNCBCKQHL-RKXKHITBSA-N 440.624 5.105 30 1 IKEF in-vitro O=C1OCC(C(=O)c2cn(Cc3ccc(-c4ccccc4)cc3)c3ccc(F)cc23)=C1O 169312673 RQVAZNXPYABAEU-UHFFFAOYSA-N 427.431 5.047 30 1 IKEF Cc1c(/N=C/CC/C=N/c2c(C)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O 169716689 OGQKQJILBJKOGY-OCHFTUDZSA-N 428.488 6.317 30 1 IKEF C=C(CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 238731830 GCYJMHDFLWPKML-LEXLXUJQSA-N 442.772 8.661 30 1 IKEF C=C[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c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c1ccc(S(=O)(=O)/N=C(\O)Cc2cccc(OCc3ccc4ccccc4n3)c2)cc1 26490744 LCVBPPGYVFKCMF-UHFFFAOYSA-N 446.528 5.010 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCc2ccco2)C[C@@H](O)C[C@@H]1O 28869523 PSBXTSYITGSVCR-WRSHBGJASA-N 426.597 5.573 30 1 IKEF CCCCCC(=O)S[C@@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40407370 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C=CCSc1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1Cc1ccccc1 587534294 YIOGNVQPIDFRMB-DEOSSOPVSA-N 430.573 5.795 30 1 IKEF CCCCCCC[C@@]1(c2ccc(N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587743249 CSOKOAFEFXVOQI-MWTRTKDXSA-N 433.409 6.309 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587821519 VHKSPCNTRCGRIC-QQQUVDROSA-N 438.340 5.813 30 1 IKEF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4ccc(C#N)cc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587933170 UTMFXZZQWUGDST-RBISFHTESA-N 443.591 6.331 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cncc(C)c2[nH]1 587962485 XZEBPPGZUJJQGR-KHPPLWFESA-N 425.705 9.017 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](CO)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356284672 QFGCPIMZVWPNNF-AHDPCNSTSA-N 428.701 6.773 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@@H]([C@@H]2[C@H]1C)[C@H](O)C[C@@H]1[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]13C 2356489481 ZUDRQVXNYKACMX-MBSWDFTNSA-N 442.728 6.996 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CC=C(O)[C@@]45C[C@]35CC[C@]12C)C(C)C 2356537176 JEMPSKTWEQAOIV-LMQZNFOLSA-N 438.740 9.106 30 1 IKEF CC=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356763654 PRKRLDJHSWQHED-SXGBQVCISA-N 426.685 7.124 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 40487305 RAJROTVPMYRCLU-DBQBSXQESA-N 438.615 6.038 30 1 IKEF CC1(C)CC=C(c2cc(C3=C[C@@H]4C=C[C@H](C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 96168489 MKUNMRWXBFKQBO-LEWJYISDSA-N 426.520 5.238 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 169316043 AIIXYCDTEGICEE-CUXSIMOFSA-N 439.603 5.204 30 1 IKEF CC[C@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 195016387 DWLYNXUJULCJPZ-DYZLZBJKSA-N 428.532 6.402 30 1 IKEF O=C(CCCCCCCCCCCCc1ccc2c(c1)OCO2)C1=C(O)CC[C@H](O)C1=O 238782112 GKABSABUHJGUFL-QFIPXVFZSA-N 444.568 5.354 30 1 IKEF CCCCCCCCOC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349096 PJTWEDMWGPPWEU-AHWVRZQESA-N 442.527 5.943 30 1 IKEF Cc1ccc(-c2ccc(C=O)o2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880401 YZFDEPCWOVGJQS-UHFFFAOYSA-N 426.299 5.085 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Cl)c(C)c2[nH]1 587963461 XAXOEKIBGICQHW-IMFOHGGOSA-N 441.059 7.461 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnc3ccccc3c2[nH]1 587965760 WZNVIGGRPWRIDT-VHPPXLEJSA-N 443.635 7.048 30 1 IKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356333596 UPKVFBJFCYGFEP-ZMIFLFCBSA-N 430.673 5.352 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356442132 PPCNQVKTHHQNLT-CDUGMIBHSA-N 432.689 5.576 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C([C@H](O)C[C@@H]5C(C)(C)CCC[C@@]45C)[C@@]3(C)CC[C@]12C 2356487551 DQIBYTRWFOXZQY-ADBYAXSLSA-N 440.712 7.348 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CCC(C)=CC[C@H]1OC(=O)C[C@H]1CO)COC(C)=O 2356695560 LXMKQCAAVQEDRO-QQUKPSIGSA-N 446.628 5.369 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5[C@H](C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356713593 MTVOJHFFWYVRLV-KQWYAIPPSA-N 426.729 8.025 30 1 IKEF CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13742114 ZDMOPYDSEMQQQO-VLPUBXFQSA-N 448.651 5.838 30 1 IKEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br 13802101 FNJIYBAEJIZIOM-KRWDZBQOSA-N 447.804 5.473 30 1 IKEF CCCCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2cccnn2)o1 34803709 NYVMPQFQHKYLNX-QXMHVHEDSA-N 425.617 7.742 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1 43422723 XCANRSKOWNXBGY-KRNATXNASA-N 434.617 5.676 30 1 IKEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)CC2 45392596 FAQJAADRJNDSJQ-BUVRLJJBSA-N 427.544 5.548 30 1 IKEF C=C1[C@H]2[C@@H](OC(=O)/C=C(/C)CC)C(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 100777348 JIHQHYGTRUPAHN-ARKXNEHMSA-N 442.596 5.516 30 1 IKEF endogenous,in-man C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1 101190435 QTPDFYJYCCDNKD-TYKWCNGQSA-N 440.550 6.373 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)CC[C@H](CC)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 102195029 NWFOBODUYTUMNC-IOMAKKBMSA-N 428.701 7.226 30 1 IKEF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4CC[C@@]31C)CC2=O 587479339 HYOLKKNRVXESFM-WUZSYRCPSA-N 446.587 6.255 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCCC2)([C@@H](C#N)c2ccccc2)N1 587733021 NAJHUNHQAFECIS-XLHILCRZSA-N 427.361 5.815 30 1 IKEF CCCCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815087 YBGXTBASHONPAR-UQBPGWFLSA-N 446.448 7.507 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)c(Br)c1 587892400 RRRXJALTKVUAAK-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C)cc(F)c2[nH]1 587958124 AOWRWUOODMRUSZ-ZHACJKMWSA-N 442.707 9.761 30 1 IKEF COC(=O)[C@@H](C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356380330 AXNGNMFNKLCSSZ-CKXNKKPTSA-N 426.641 6.526 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=C(c4ccccc4)C[C@H]32)C1 2356550517 WAVPHEOFLPWMCI-HUZVROQZSA-N 432.604 6.534 30 1 IKEF C=C[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356789408 DGOPXDHPAMGEFE-USUMJRMGSA-N 426.685 7.124 30 1 IKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 14709650 SLQHGWZKKZPZEK-ZQFWBWLTSA-N 430.676 9.112 30 1 IKEF endogenous,in-man COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC 33377269 LRFGGRBSEBBYMH-UFFVCSGVSA-N 448.342 5.044 30 1 IKEF C=C(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 255236360 MQYXUWHLBZFQQO-KIGPDBFESA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O)CC 255254608 OMOFMBKCGAUFRR-IWIJBSIZSA-N 426.685 6.692 30 1 IKEF Fc1cc(C(F)(F)F)ccc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587108551 APGNFVRFGQUUJV-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2ccccc2n1 587889328 JMRZEQRKTYECDR-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2cccc(F)c2)cc1 587894998 ADCWOUPINYRBOO-UHFFFAOYSA-N 440.301 5.074 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(OC)c(Br)c1 587899768 IQTRKYABAKRJHI-UHFFFAOYSA-N 430.523 5.282 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(C)ccnc2[nH]1 587958234 CNKMFCGFOJVCTA-ZHACJKMWSA-N 425.705 9.017 30 1 IKEF C=CCc1ccc(OCCCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)c(OC)c1 1857632866 RAAJDRVBJXDMJQ-UHFFFAOYSA-N 431.458 5.094 30 1 IKEF CCCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21 1857652780 ZRNTWNJCAPZEAQ-FYWRMAATSA-N 429.391 7.600 30 1 IKEF N#Cc1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C#N)cc4s3)sc2c1 1857757797 XRCCPQTXLDGBKR-QUPMIFSKSA-N 448.536 5.748 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]21C 2356417269 WJRKSWSWERNJOC-IKZCEIQISA-N 442.728 6.996 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356428898 BNMQFLIJHYMYTJ-ASSPAAJKSA-N 430.673 5.496 30 1 IKEF CCCCCCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356528185 UNGDDFDVVHFRQA-QBRNEFFTSA-N 442.640 6.217 30 1 IKEF C=C(CC)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356662511 STYBCRIYKHUQIP-LRWJYAEMSA-N 438.740 8.357 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 2356683946 HXCVTTSIJYSHGE-AVSNQMLNSA-N 444.744 8.080 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O 73165502 MLNNBJMIFGETKH-UHFFFAOYSA-N 440.624 7.789 30 1 IKEF C=CCOC[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H]2C[C@@H](C=C)CC(=O)N21 73276793 RCMTVKWVFNUMBR-MZEQIWSPSA-N 426.560 5.283 30 1 IKEF CCCCCC/C=C\C[C@H](CC)CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 85506016 TYAMTDZTJVXNPN-XQTGMEDSSA-N 440.712 9.093 30 1 IKEF biogenic,in-vitro N#Cc1cc(S(=O)(=O)Nc2ncccc2F)ccc1Oc1ccccc1-c1ccccc1 95580818 WXUQKLJNZHEYRV-UHFFFAOYSA-N 445.475 5.352 30 1 IKEF CCCCCCCc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1 103300721 NNZURDUVWJOTFA-UHFFFAOYSA-N 446.547 5.845 30 1 IKEF C/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 136033127 VWQAUBJBEMSAFZ-FWKJSRQPSA-N 440.672 5.351 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 169316842 RMHQJORXOPJQKI-LGWYJBSXSA-N 441.619 5.757 30 1 IKEF C=C1CC[C@@H](O)C(C)(C)[C@H]1CC/C(C)=C/COc1c(OC)cc2ccc(=O)oc2c1OC 238774137 XHLYUVQDZRADIU-BHLABRKNSA-N 442.552 5.269 30 1 IKEF Nc1ccc(-c2ccc3nc(CCCCCC#CCO[C@@H]4CCCCO4)[nH]c3c2)cc1N 586911491 ZINLMERAQUFNEM-SANMLTNESA-N 432.568 5.044 30 1 IKEF C#CCN(Cc1nc2cc(C)cc(C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191253 SHDTWCXPAVBGCS-UHFFFAOYSA-N 435.527 5.564 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c(Cl)cccc2Cl)N1 587695856 SGYQKUKNNZUUGR-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF Cc1ccccc1-c1nnc(COc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)o1 1911585928 BYRUMQCKRHJAEV-AFUMVMLFSA-N 441.516 5.680 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC)CC[C@@]34C)[C@H]12 2356641290 KZKFBEQAUKRRAG-UNCPQIIZSA-N 440.756 8.679 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C(=CCO)[C@H]([C@]3(C)CC[C@H](O)C[C@H]3O)CC[C@@]21C)C(C)C 2356792583 JWRJEOLXHGWEOF-FPWGDFQOSA-N 432.689 5.888 30 1 IKEF O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccc(F)c1F 2022635 BVEVCGYFZMBDHV-UHFFFAOYSA-N 435.274 5.440 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 5962460 BEEARZYDKRRUMX-CQYRHOJESA-N 440.756 8.581 30 1 IKEF CCCCCCCCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O 14970994 MQGTUCCMXKRAMD-DEOSSOPVSA-N 426.553 6.583 30 1 IKEF in-vivo C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1OC)O2 59777400 HBGUTBHLNQISCQ-QMHKHESXSA-N 438.520 5.610 30 1 IKEF biogenic CCCCCC/C=C\CCCCCCCCCCCC/C=C\CCCCCCCC(=O)O 166298611 HTSGLDYRQRJCAM-KEBMZOIYSA-N 448.776 10.566 30 1 IKEF C=C(C)[C@H](CO)C/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C 218322183 OMSQHPKNHFHAKB-BOKQWEPSSA-N 426.729 9.433 30 1 IKEF Cc1c(Br)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090328 PAKHJVYZEQFKPZ-UHFFFAOYSA-N 429.080 5.559 30 1 IKEF Fc1cc2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2cc1C(F)(F)F 587115298 RTWQFJXEWMKHDD-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587699924 YXWVPUSRJZDYLW-AKCUIXRJSA-N 431.132 5.453 30 1 IKEF C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 653739220 DZEAYBRRTVFUAI-GYPJDVINSA-N 428.613 6.001 30 1 IKEF CCCCCCCCCCCCCCC[C@]1(CC)c2ccccc2C[C@H](C)N1CCC 963242371 PMBSNZBJYSIMGD-BHBYDHKZSA-N 427.761 9.430 30 1 IKEF C=C(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356459316 HVXLSFNCWWWDPA-NJSVPGIHSA-N 426.729 8.169 30 1 IKEF CC[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@]4(C)C=C(C(C)=O)[C@@H](O)C[C@H]4[C@@]3(C)CC[C@H]12 2356645033 CIOKZTWWFZBCFL-XZQGVHSZSA-N 444.656 5.863 30 1 IKEF CC(C)[C@@](O)(C=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356709094 OMXJNTQILPPBLQ-SZXOVQPSSA-N 430.673 5.929 30 1 IKEF C=C[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356808294 YQFHWUOYCYMCPJ-SXFDLKRCSA-N 428.701 6.772 30 1 IKEF N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c1 29469027 PSFWRKAIDVJVPD-UHFFFAOYSA-N 444.501 5.043 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2ccc([N+](=O)[O-])cc21 38152173 MQPXQBSYGIKYCZ-UHFFFAOYSA-N 426.517 5.019 30 1 IKEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N(C)C)n3)cc2)c1 82061719 SRCCFMKXWWSEEJ-JOCHJYFZSA-N 432.593 5.313 30 1 IKEF CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95571719 WYHUPOLWGOCERL-AREMUKBSSA-N 443.587 6.157 30 1 IKEF CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937101 ICFXJOAKQGDRCT-ZNTBWKLZSA-N 428.701 7.204 30 1 IKEF endogenous,in-man C=C1/C(=C\C=C\[C@H]2CC[C@]3(C)[C@@H](CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C2)C[C@@H](C)C[C@@H]1C 169687097 MQKBOWATMHGHDX-KWFYFLELSA-N 426.729 8.501 30 1 IKEF N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 202725382 PJFKPESOTPFTLQ-UHFFFAOYSA-N 432.789 6.062 30 1 IKEF CCCCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253991793 RIHLEMRMITXTAP-KVMVBOGMSA-N 429.733 7.997 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC3)C(C)C 255263881 RXIRUHYYNOJORF-JDSWLFGNSA-N 426.685 6.980 30 1 IKEF N#Cc1cc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2cc1C(F)(F)F 587063784 XBLZINLRUYNZSZ-UHFFFAOYSA-N 427.813 6.353 30 1 IKEF CCCCCCCCCCCCCc1c(C)nc2cccc3c2c1-c1ccccc1C3=O 587207788 VWPBPTZTCBIIRS-UHFFFAOYSA-N 427.632 8.608 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)c(Cl)c2)N1 587692257 GLXIFQGQEILRCZ-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587695370 NIUFXRWPMSTGGR-RVQCWIKKSA-N 428.132 5.778 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)cnc2[nH]1 587963447 WOBVRGFATPIWMK-VHMAXZGSSA-N 428.020 6.548 30 1 IKEF Fc1c(F)c(F)c([C@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)c(F)c1F 963114952 YGXSZAMENUCKOP-OAHLLOKOSA-N 436.129 5.641 30 1 IKEF C[C@@H](c1ccc(CC(C)(C)C)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl 1857767040 DQFMTWIZANAIJR-IBGZPJMESA-N 442.006 7.350 30 1 IKEF C=C1C[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2[C@H](C)[C@@H]1C 2356330971 SKTKWKQBCTYFMA-RVKDNFAMSA-N 440.712 7.061 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356679570 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6.081 30 1 IKEF Clc1c(Br)cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586911605 MDBNUCPRZZJQFR-INIZCTEOSA-N 440.769 5.023 30 1 IKEF O=C(c1ccccc1F)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625750 KBHKFIHIXMZBBN-UHFFFAOYSA-N 443.240 6.594 30 1 IKEF CCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626530 WVHGWPZABLTKQY-UHFFFAOYSA-N 439.321 7.844 30 1 IKEF Cc1ccc(C(=O)/C=C/c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 587965278 IZSQGLWUAZBWBQ-VOTSOKGWSA-N 425.204 5.429 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccccc2Cl)cc1 1857563470 WZSHJUCFIGVPBG-UHFFFAOYSA-N 440.975 5.545 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CC 2356442864 SKHJNKSCMROGMW-VZEUCQDUSA-N 426.685 7.124 30 1 IKEF COc1ccc(-n2c(-c3cccc(OC)c3CO)c3c4c(cc(C)cc42)C=CC3=O)cc1 2356790951 GFNNCUGWWRXETL-UHFFFAOYSA-N 425.484 5.325 30 1 IKEF COc1cc(C2=CC(=O)[C@@H]3C(O)=C(CC=C(C)CCC=C(C)C)C(O)=C[C@H]3O2)ccc1O 2356829368 IXRXFQPOYRANEZ-RPBOFIJWSA-N 438.520 5.676 30 1 IKEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3ccccc3)C=C2C1=O 13817072 YMILPADLSOUQMN-SANMLTNESA-N 445.540 5.063 30 3 IKEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@H](C)CN1CCCc2nc(C)c(C)cc21 8582358 LMNOKOKSRGEJLQ-JZBVQRJASA-N 449.643 5.087 30 1 IKEF COc1ccc(CCN(C)[C@H](C)CCc2cc(F)ccc2C#Cc2ccccc2)cc1OC 27720938 MDYJGYUQTDAEMD-JOCHJYFZSA-N 445.578 5.738 30 1 IKEF CCCCCCCCCCOc1ccc(OCC(=O)CSCCCCC(=O)O)cc1 36144239 SSHQPAUJUVAQEU-UHFFFAOYSA-N 438.630 6.142 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c([C@H]2C=C(C)CC[C@H]2C(=C)C)c1O 40979614 PRJYEZQXCUCQCI-YIPNQBBMSA-N 448.691 8.863 30 1 IKEF CCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)O)ccc32)=N/O)cc1 102820081 RLXZDZQLYPAAMB-SLEBQGDGSA-N 436.552 6.152 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 104088349 ZOXJQLSJGCQLAT-LCYJVBFMSA-N 441.524 5.279 30 1 IKEF COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C[C@H](C#N)C[C@@]1(CC=C(C)C)C2=O 169338063 ZSYVZVPIQZNCLP-XNZIZSAOSA-N 445.559 5.541 30 1 IKEF CC#Cc1cccc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1Cl 169708791 OWDYFPYKCCMOHX-OFHXQBPLSA-N 445.994 5.494 30 1 IKEF Fc1cnc(Br)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12 587109106 AXRTXNBPQWPXBS-UHFFFAOYSA-N 442.132 5.488 30 1 IKEF Cc1c(-c2ccc(F)cc2C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625497 DASFHNJRAHMPFO-UHFFFAOYSA-N 429.257 7.339 30 1 IKEF O=C(c1ccccc1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587630084 QQGXNIUOVJDZFU-UHFFFAOYSA-N 441.705 6.481 30 1 IKEF CC(C)CCCCCCCCCCCCCCCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587956794 BFEIYKKAZFJAKY-UHFFFAOYSA-N 448.699 8.746 30 1 IKEF CCCCCCCOc1ccc([C@]2(c3ncco3)NCCc3c2c(C(C)C)nn3C)cc1 962917016 KCDOTGIXTXTTHD-SANMLTNESA-N 436.600 5.318 30 1 IKEF C=C(C)Cc1c(C)nc(SC[C@@]2(C(C)(C)C)NCCc3c2sc(C)c3C)nc1O 963031042 SRNFXYWGJGGNKL-HSZRJFAPSA-N 431.671 5.467 30 1 IKEF Cc1ccc2c(c1)C1(c3ccccc3CCN1[C@H](C#N)c1ccccc1)c1cc(C)ccc1-2 963189057 LBCLQQQOQQZGGN-SSEXGKCCSA-N 426.563 6.699 30 1 IKEF 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436.555 5.554 30 1 IKEF Cc1[nH]c2ccccc2c1[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 1772642489 YBIUQXNNKWZOGM-QFIPXVFZSA-N 438.439 5.408 30 1 IKEF CCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 1857569584 RYIJKZMXBBDLBU-SFQUDFHCSA-N 443.609 5.659 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6CC[C@H](O)C[C@@H]6[C@@H]5[C@@]4(C)N3)=CC(C)=C2C1 2356367285 ZXYMDZNZBSLZHQ-DIPVTKAPSA-N 449.723 6.959 30 1 IKEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356516667 FRQRGMRGVSQGGG-QITSPOGCSA-N 428.569 5.652 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@]1(C)CCn2c(C)nc3ncnc(c32)N1O 2356618984 PZPVZLOTCXXZBE-QJMFDGAISA-N 437.632 6.072 30 1 IKEF CCCCCC[C@H](C)C(=O)C[C@H]1C2=COC(c3c(C)cccc3O)=CC2=CC(=O)[C@@]1(C)O 2356756405 BYXAPCXRCDLMIZ-WNLMNSNFSA-N 438.564 5.398 30 1 IKEF CC1=C2[C@@H]3C(=O)C=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]2(C)[C@@H]2C[C@H](C)C(=O)C[C@]2(C)C1 2356759686 LUSKWXDBHNQVEL-ZOEMMXDRSA-N 434.576 5.601 30 1 IKEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4206952 VRPGGWCDGXEOAE-UPVQGACJSA-N 429.907 5.129 30 1 IKEF N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1 14977870 QTENGKOQSSJELW-UHFFFAOYSA-N 442.832 5.031 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CN(C)C2CCCCC2)[C@@]13C(=O)O 40519797 CJJMPPIJFMLDFT-MNXPALMBSA-N 427.629 5.176 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@@H](COCCC[N+](C)(C)C)OC 42784628 KBFFGJHKQIBKMZ-SANMLTNESA-N 430.738 6.612 30 1 IKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 59586359 XWVVPZWKCNXREE-DREAZARJSA-N 440.668 6.764 30 1 IKEF biogenic,in-vitro N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccn4)[nH]n3)ccc2Cl)c1 68245356 FJLACAPWUVBMDA-UHFFFAOYSA-N 437.286 6.021 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCC=C(C)C 95588642 SXIOXXYFQLNLKF-JXMROGBWSA-N 434.532 6.129 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC 104085551 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CC(C)[C@]12CC[C@@H]3[C@]4(C)CC[C@H]5[C@](C)(CC[C@H]6C(C)(C)CCC[C@]65C)[C@]4(C)CC[C@@]31O2 2356459211 CJXHILZQEKJJEE-OTKQOORCSA-N 426.729 8.409 30 1 IKEF C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 2356753255 IDXNLQKMEICNRE-KGOQKURGSA-N 442.684 6.169 30 1 IKEF COc1cc(/C=N\OC/C=C/C=C(\C)CC[C@H](O)c2cccs2)cc(OC)c1OC 13473252 DHZDJFQCAFAICW-KQCPSHDMSA-N 431.554 5.141 30 1 IKEF O=S(=O)(/N=C(O)/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1)c1cccs1 13554021 RODREHKJZDRDIM-CSKARUKUSA-N 438.357 6.081 30 1 IKEF Cc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 28568038 ZZNUJYMCCNXOLH-UHFFFAOYSA-N 431.499 6.794 30 1 IKEF O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 49070669 INSWKKVJOFTBDV-LMKMVOKYSA-N 435.354 6.973 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118933917 GJRHBVPNSJKQGM-GIPFMOGHSA-N 429.645 6.008 30 1 IKEF COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1 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5.881 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(Cl)cc(Cl)c2)N1 587705181 XHYVKBHKHQWRCW-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccnc(OC)c2[nH]1 587958483 GALDKKJMBLGNAR-KHPPLWFESA-N 441.704 8.717 30 1 IKEF COc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc(OC)c1OC 1772581314 ZTSOYJSOTXMXJE-MDZDMXLPSA-N 446.528 5.523 30 1 IKEF CCCCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O 1857771548 XHTDRZZOONVXGZ-ORIPQNMZSA-N 439.640 8.424 30 1 IKEF O=C1C=C(C=Cc2ccc(O)cc2)C[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)C1 2356552776 BSKGJESYXYEJPI-KAYWLYCHSA-N 428.484 5.379 30 1 IKEF C=C(C(C)C)[C@H](CC)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356677630 GZYZMUDEXLFIHC-FIWSIEKESA-N 426.729 8.191 30 1 IKEF Cc1ccc(C)c(SC2=C(O)O[C@@](COc3ccccc3)(c3ccccc3)CC2=O)c1 28472656 WFJKSGRFVLRUIR-SANMLTNESA-N 432.541 6.087 30 1 IKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(Cl)[S@@](=O)Cc1ccccc1 40519613 FFJAYSJIZTUQMU-IRBCHQJUSA-N 443.052 6.178 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](O)CCCCCC[C@@H](O)CCCCC 70457433 XUNMITNVENNYCO-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic,in-vitro CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccc2Cl)/C1=C(\O)OC(C)C 103994311 WBTRZAGUOMIADI-MZGGPTSESA-N 435.951 6.494 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o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c1cnc(Br)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc12 587094021 ZMFPXZZYYKSBOB-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF C[C@H](C#N)c1cccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 587188509 RULHQRSWTSIBEK-OAHLLOKOSA-N 432.321 6.198 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447347 QLODCENBKRVKHZ-SAYMBASOSA-N 426.641 7.683 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C/c1cccnc1)C(=O)c1ccccc12 587778679 OFAXWHFBERASIK-WYSMOXSISA-N 449.323 5.041 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCCC 587795049 QBZZVTDLEXAGQP-PEBXRYMYSA-N 448.376 5.738 30 1 IKEF C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OCC=C)c1 587803822 YABWDNWEQCNVBA-FPTDNZKUSA-N 432.333 5.341 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2sc3ccc(Br)cc3c2c1 587921085 RLXILWWOCCVAJB-UHFFFAOYSA-N 427.750 6.879 30 1 IKEF C=CCOc1c(-c2ccccc2)cc(O)n1C[C@H](c1cccc(Br)c1)N(C)C 587940964 QNSUFOPOEKVYLC-OAQYLSRUSA-N 441.369 5.491 30 1 IKEF Cc1ccc([C@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(C)c1 961780627 WLBUEHVFDNEYAE-HHHXNRCGSA-N 431.580 5.612 30 1 IKEF COc1cccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1Br 963192511 JORMZWYUSBUCME-URXFXBBRSA-N 433.349 5.670 30 1 IKEF COC1=CC(=O)C2=C(C1=O)c1cc(O)ccc1O[C@H]2/C=C(\C)CC/C=C(\C)CCC=C(C)C 1772611791 ZJSOIELZRNBNOI-AMFXKDOVSA-N 448.559 6.008 30 1 IKEF C=CC(=C)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC(=O)C=Cc3ccc(O)cc3)CCC[C@@]21C 2356416207 LOUZXPCOHWEXGD-BOXYVWFNSA-N 434.620 7.250 30 1 IKEF C[C@@H]1C(=O)CC[C@H]2[C@@]1(C=O)CC(=O)[C@@H]1[C@@]3(C)C[C@@]4(C)CCC(C)(C)C[C@H]4C[C@H]3CC[C@@]21C 2356587901 BPMGUIIFKGMDLF-LNHWXEHZSA-N 440.668 6.425 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@@H]4[C@@]3(CC)CC[C@@]12C)C(C)C 2356617621 KOUHTEPPGZEODQ-WPNRWYNASA-N 442.772 8.661 30 1 IKEF O=C(O)/C=N/O[C@H](c1ccc(OCc2cc(-c3ccccc3)on2)cc1)C1CCCCC1 13557855 OFQHZQSNMFGPLV-IPACTHBOSA-N 434.492 5.629 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 28646907 TXRLVQNUVQVFJG-PJSNPGDSSA-N 440.712 7.348 30 1 IKEF COc1c(CC=C(C)C)cc(/C=C/C(=O)c2c(O)cc(O)cc2O)c(CC=C(C)C)c1O 34363842 BTVGKIWEGFQOTG-PKNBQFBNSA-N 438.520 5.431 30 1 IKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cc2)ccc2[nH]ccc12 49052093 TWDPQJRHLMLPRP-MDZDMXLPSA-N 447.586 6.643 30 1 IKEF O=C(/C=C/c1ccc(OCc2cc(Cl)ccc2Cl)cc1)c1ccc(-n2ccnc2)cc1 72179879 CRASAXPPCNAHPG-KGVSQERTSA-N 449.337 6.654 30 1 IKEF N#Cc1ccc(NC(=S)/N=C(/Cc2c(Cl)cccc2Cl)Nc2ccccc2)cc1 100820236 RVQCQGRPRADVKS-UHFFFAOYSA-N 439.371 6.315 30 1 IKEF Cc1c(Cl)cccc1/N=C(S)\N=N/c1c(O)n(CN2CCOCC2)c2ccccc12 102359909 BEXDEKNUIONNCY-IZHYLOQSSA-N 443.960 5.300 30 1 IKEF Cc1nc(C)c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)s1 103265924 XEZUHFSMMHLYRX-UHFFFAOYSA-N 439.846 5.306 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@@]21C 139419046 HHOHGMGBNVADCJ-UYMVREGVSA-N 440.624 6.014 30 1 IKEF CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)cc2Cl)[C@@H](C#N)[C@H]1c1ccco1 169688284 DNRTVHBDGFTABD-YWZLYKJASA-N 447.343 5.701 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C 195247495 XSKSYGFCCOCDBL-RSQLSBEUSA-N 442.688 5.719 30 1 IKEF C[C@@H](C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255250239 NZUNSIQTLLZQIV-WRGWHWBHSA-N 440.712 7.492 30 1 IKEF C[C@@H](c1nc2ccc(SC(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128817 DOKYCLKODXDYTA-YFKPBYRVSA-N 446.779 6.509 30 1 IKEF COc1ccc([C@H](C#N)[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1 587547524 TZUQGDGBKCNDTF-CODAWKSHSA-N 435.863 5.082 30 1 IKEF CCCCCCCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587790340 FZOMVYVXUAIRPZ-OSPHWJPCSA-N 448.420 6.951 30 1 IKEF CCCCCCCc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587814353 HFQLAHOUOXMRQM-XDHUDOTRSA-N 432.421 6.899 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](NCCN)c2ccc(Cl)cc2)cc1 587906085 QYEFAUGJJSAWPR-DEOSSOPVSA-N 425.359 5.040 30 1 IKEF CCCCCCCCc1ccc(O)c([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963237301 XKMJXLBHFLABHD-RSXGOPAZSA-N 432.564 5.532 30 1 IKEF CN(C)Cc1cn2c(-c3c[nH]c4ccccc34)cc(-c3ccc(F)cc3F)c(C#N)c2n1 1772610742 UEXPLHJKRMQPLL-UHFFFAOYSA-N 427.458 5.361 30 1 IKEF Cc1ccc(NC(=S)N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1 1857649755 OUIDNXRNIUBSAA-OPEKNORGSA-N 437.874 6.248 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356384270 NNWAYAOFBKDQIA-PFSAQRTNSA-N 438.696 7.290 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356398159 WKGZULGVHKNPMH-MYYFOKRNSA-N 426.729 8.335 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2O[C@]2(C)[C@]1(C)CC[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O 2356594093 IQWVYHNJJAJYJE-QBLZQDPNSA-N 430.541 5.136 30 1 IKEF CC(C)[C@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@H]1C 2356735433 XUBCLKHKJZCPFZ-QUUWUXRZSA-N 428.701 7.156 30 1 IKEF C[C@@H]1CC[C@H]2CC3=C(CCC[C@H]4NC(=N)NC[C@@H]4Cc4ccccc4)C(=O)C[C@]31C2(C)C 2356760809 OPWOMAWSCCOTBZ-NRICZNAVSA-N 433.640 5.244 30 1 IKEF C=C1CCC=C(C)C[C@@H](OC(=O)C=Cc2ccc(O)c([N+](=O)[O-])c2)CC(C)(C)C[C@H]1O 2356829849 BEGNREDAIBTXLW-DENIHFKCSA-N 429.513 5.079 30 1 IKEF O/C(=N\C(/N=C(\O)c1ccccc1F)c1ccc(Cl)c(Cl)c1)c1ccccc1F 3278290 VEWRUEUZZHNILB-UHFFFAOYSA-N 435.257 6.280 30 1 IKEF C/C(=N\OC[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557801 BRZPHSLJDGJJTM-CSLYNHGHSA-N 446.547 5.955 30 1 IKEF C=CCn1c(S)nnc1-c1ccc(Nc2ccccc2-c2n[nH]c(=S)n2CC=C)cc1 64532272 CCKDLCCWIWWNEM-UHFFFAOYSA-N 447.593 5.270 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]cc3-c3ccccc3)ccc2Cl)c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c2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603703 QYRAPNSJBZLBOY-AZGAKELHSA-N 438.608 7.814 30 1 IKEF C=C[C@@]1(c2ccc(CCCCCC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587816679 ZUCWJVWTDTWYRV-OSPHWJPCSA-N 430.405 6.675 30 1 IKEF CC(C)c1cc(C(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(C)C)c1 587877827 IGFHWAYEWSZIQQ-UHFFFAOYSA-N 444.446 7.074 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2C(=O)O)cc1 587883428 KXNRJGNZFZKKBE-UHFFFAOYSA-N 438.310 5.069 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCCCC(=O)OC(C)(C)C)c1 587903886 SZGLAWDVBBCFPF-UHFFFAOYSA-N 428.912 5.062 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1 587906384 CVCLKFKSDVGJEY-UHFFFAOYSA-N 437.970 7.835 30 1 IKEF CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@H]3CC[C@H](C)C[C@H]23)C1=O 1857586764 DMOSWOSWZLPXCQ-JBACZVJFSA-N 430.629 6.987 30 1 IKEF N#Cc1ccccc1-c1ccc(Cn2c(-c3cscn3)nc3cc(Cl)ccc32)cc1 1857597286 JJROOMIMRSZWAV-UHFFFAOYSA-N 426.932 6.400 30 1 IKEF C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@H]1C 1857742907 QPZGFCIOPOCRRK-LVODQSHGSA-N 428.701 6.846 30 1 IKEF CC(=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O)CC[C@@]1(C)CCC=C(C)[C@H]1C 2356563361 ZFZOXCIPQCNIRP-KPURRNSFSA-N 447.619 6.166 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)C(=O)CC[C@@]34C)[C@H]12 2356643283 MSWNJOUXGGAYEI-XMMYXPIJSA-N 440.712 7.205 30 1 IKEF O=C(O)/C=N/O[C@@H](CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1 13557779 HIAYIJZVBAGPMY-YYYGAUAXSA-N 432.520 5.912 30 1 IKEF O=C(O)/C=N/O[C@H](CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1 13557780 HIAYIJZVBAGPMY-JOWQQVNMSA-N 432.520 5.912 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C 40846761 KNPRZNJIIPJQLW-NMDMRCSBSA-N 436.680 6.888 30 1 IKEF C=C(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 40934129 QAOOAZRWKHFUHK-IEOSBIPESA-N 428.701 8.760 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)CCC)co1 42891226 KGUNTGZQHAULDS-ZJSXRUAMSA-N 448.604 6.830 30 1 IKEF CCCCCCCCCCCCCCCCCC[P@](=O)(OC)OCc1ccccc1 43226484 FPEVOASLBYUGBW-PMERELPUSA-N 438.633 9.304 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2cc(CC)c3cc(C(=O)O)ccc32)cc1 72109267 KZYZWEVMWURDFR-UHFFFAOYSA-N 449.591 6.453 30 1 IKEF Cc1ccc(/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 72186351 GLDHICOCMCLQQC-BBRMVZONSA-N 436.383 6.429 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@]21C 82154651 XBRFAHRUYQHJIX-WZJQXFIWSA-N 442.728 6.996 30 1 IKEF in-vitro C[C@H]1[C@@H](Nc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82159526 NVEWPAKJYCKERH-QRRACGJLSA-N 443.595 5.124 30 1 IKEF Cc1ncccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176499 DYDCBHMUYUHDJJ-NRFANRHFSA-N 432.545 5.634 30 1 IKEF C[C@@H]1[C@@H](Nc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105184771 NVEWPAKJYCKERH-ZECSIRQKSA-N 443.595 5.124 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253632738 BFTLGLGNLAVSON-MJHQZUKRSA-N 444.704 5.943 30 1 IKEF C=C([C@H](C)CCC(C)C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255271399 UHHTVEKGXYQYHW-OXRPCWNKSA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)C 255281756 XSDDNSUCLCIHER-HRIDXCPKSA-N 440.756 8.581 30 1 IKEF O=C(/C=C\c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1)c1ccccc1 587615303 GNIBGVXACACDIX-LSQGKWCWSA-N 438.435 5.584 30 1 IKEF COc1ccc(CNC(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2Cl)cc1 587902156 MEBXZARLKSDLHI-UHFFFAOYSA-N 440.326 5.340 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@]5(CC[C@@H]4[C@H]3CC[C@@]21CC)NCCc1ccc(F)c(C)c15 962086829 ASNSDRGDOMRRQJ-ATAWEGFHSA-N 447.638 5.802 30 1 IKEF CCOc1ccc(N/C=C2/C(=O)c3ccccc3[C@]23NCCc2cc(C)c(F)cc23)cc1 962297680 KTPBTUMCZHLYLO-MZANGIHLSA-N 428.507 5.114 30 1 IKEF COc1ccc2[nH]cc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2c1[N+](=O)[O-] 963193836 LTZLOOAXYMDCLT-RCZVLFRGSA-N 438.487 5.297 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCC(=O)/C2=C/Nc1ccc(Cl)cc1Cl 963233757 DDZVXCDVIWASEW-CGCNERNTSA-N 443.418 6.594 30 1 IKEF Cc1cccc(CN2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)c1 1772576257 AZMVBRXUNGBCOS-OZEVPFDHSA-N 448.393 6.854 30 1 IKEF CO[C@]1(C)C=CC(=O)C(CO)=CC[C@](C)(CCC=C(C)C)C=C[C@H]1OC(=O)C=C(C)C 1857628114 NXJXSPNAEVBEKC-DMTNHVFBSA-N 430.585 5.026 30 1 IKEF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N=C(N)c2ccncc2)n1 1857640892 KCLGGGSHHACHDQ-UHFFFAOYSA-N 448.555 5.675 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356306656 IQHSSMRHHLFEIP-TZMRYCPDSA-N 428.701 7.444 30 1 IKEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@@H]2OC(C)(C)OC[C@@H]2C)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@@H]2O[C@@]21C 2356444330 SDQRHRGPQJYFAT-NVMMPGPTSA-N 442.640 5.830 30 1 IKEF C[C@H](C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356465336 NZUNSIQTLLZQIV-FMABOSHZSA-N 440.712 7.492 30 1 IKEF C=C(COC(C)=O)[C@H]1CC=C(C)Cc2cc(co2)CCC=C(COC(=O)CCC)CC1 2356466338 BGVIOMRWMNDQCQ-DEOSSOPVSA-N 428.569 5.890 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C=C[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O)C(C)C 2356550964 OVWOIKRVRHIVMW-VPAYYVDXSA-N 426.641 5.577 30 1 IKEF C=C1CC[C@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)c2ccoc2)CC=CC=C1C(=O)OC 2356655386 DFBLOPUOIWLWAP-BYHUZDBLSA-N 428.569 6.338 30 1 IKEF C=C1C[C@]2(CC[C@H](CC[C@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@H]1CC2(C)C 2356753254 IDXNLQKMEICNRE-DDUYOUTNSA-N 442.684 6.169 30 1 IKEF Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C#N)cc2)c1 13487473 WCBHSAUIPPLXNM-UHFFFAOYSA-N 445.931 6.239 30 1 IKEF CSc1cc(-c2ccc(OCCN(Cc3ccccc3)SC)cc2)oc(=O)c1C#N 28348033 GWYZWGFJRBTYCR-UHFFFAOYSA-N 438.574 5.059 30 1 IKEF CCCCCCCc1cc2ccccc2c2c(C(C)=O)c(-c3ccccc3)c(C(=O)OC)n12 38142226 YDNWHFCIECXJQZ-UHFFFAOYSA-N 441.571 7.262 30 1 IKEF CCC1=C(O)c2c(oc(-c3cc4ccccc4c4ccccc34)cc2=O)C(CC)(CC)C1=O 40973716 UMVXKGNBLBFYCY-UHFFFAOYSA-N 438.523 6.933 30 1 IKEF COc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccccc2)c1C#N 49111981 PAYIXPUQCFBZKE-UHFFFAOYSA-N 434.992 7.374 30 1 IKEF CCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)cc1 96908658 FJJNWCNUVZYRNT-UHFFFAOYSA-N 433.480 5.124 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@@H](OC(=O)/C=C(/C)CC)[C@@H]12 100777346 JIHQHYGTRUPAHN-ISIPHIOASA-N 442.596 5.516 30 1 IKEF endogenous,in-man CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br 104076968 NPBKAZTVZRGMFV-PMIVHWTLSA-N 432.358 5.847 30 1 IKEF CC[C@@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937171 XWLHFTUCQDCSTJ-JJZJDBDPSA-N 444.700 6.175 30 1 IKEF endogenous,in-man N#Cc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)cc1 139096453 SQVOZUUBMZHGHN-UHFFFAOYSA-N 433.492 6.253 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@@H](C)CCCCCC 169622757 NTKHGHVWYCVWQS-CONSDPRKSA-N 436.853 12.051 30 1 IKEF COc1cc(O)c2c(c1/C=C1/Oc3cc(O)ccc3C1=O)C=C[C@@](C)(CCC=C(C)C)O2 238788238 QGYGOJZKDBQMAT-VZFFITARSA-N 434.488 5.633 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255264486 SHDLDZAFCBVGKJ-PGHKJBMWSA-N 440.712 7.348 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 256443527 MEWYFWRPPPAWSI-SWZMCJCYSA-N 426.685 7.124 30 1 IKEF endogenous,in-man COc1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1 473120393 CUDLCWHGJWWSGU-JTQLQIEISA-N 429.752 6.664 30 1 IKEF FC(F)(F)C(F)(F)c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cn1 586910172 MTQBPICNMLHCSW-LJQANCHMSA-N 445.432 5.262 30 1 IKEF Cc1ccc(-c2csc3ncnc(SCc4nc5cc(C#N)cc(Cl)c5[nH]4)c23)cc1 587038280 OFOINILIHMOKKI-UHFFFAOYSA-N 447.976 6.360 30 1 IKEF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](C#N)c1nc4ccccc4s1)[C@@H](C2)C3=O 587454621 ZGZSJBDCWSUZDQ-ANSQWYIGSA-N 438.508 5.255 30 1 IKEF N#Cc1ccc([C@]2([C@H]3CC[C@H](C(=O)O)CC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587506153 NVZHUTIQCCPPJE-NJVGLYJLSA-N 429.516 5.189 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cccc(Cl)c23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551061 CRWXBLFUMLIJPU-URXFXBBRSA-N 430.847 5.298 30 1 IKEF O=C(c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)C(F)(F)C(F)(F)F 587630327 YWNOILJJBNECAV-UHFFFAOYSA-N 433.604 5.995 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(C(C)(C)C)[nH]c3ccc(C#N)cc23)N1 587791967 NLAKMKRXOVZDIT-GTJPDFRWSA-N 440.360 5.862 30 1 IKEF CCCCCCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587794086 NUTJGFFWUXURQG-WAIKUNEKSA-N 434.393 6.561 30 1 IKEF CCCCCOc1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2cc1Br 587966005 FVMAZBZFXWPKIL-ZHACJKMWSA-N 427.342 6.099 30 1 IKEF O=C1C2=C(Nc3ccccc3S[C@H]2c2cccc(O)c2)c2cc(Cl)c(Cl)cc21 1857591610 JINZQMKGDRIYSL-QFIPXVFZSA-N 426.324 6.566 30 1 IKEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@]2(O)OC 2356350706 IOYQYPJTIDOCKK-YTKABQPESA-N 432.560 5.278 30 1 IKEF C=C1[C@@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356378458 LALPXZPYBKOUEK-KCWXNJEJSA-N 447.619 6.166 30 1 IKEF CC(C)=CCC[C@@H](C=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356563583 JSOPYQNROILVGA-NJSVPGIHSA-N 440.712 7.348 30 1 IKEF C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356571911 JEJAPXKHRYXXIV-HQRVLLSDSA-N 428.701 6.916 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356599933 RBDMVPLHNUYCLZ-NNYQNENDSA-N 441.700 7.673 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356712192 TVWBOTVGZBFZMO-CPKRPONASA-N 428.701 6.607 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CC[C@@H]1C(=O)CC[C@@H]2C(=C)[C@H](O)CC[C@]21C)C(C)C 2356789322 DDDRDZCKUFTYQC-DKLBUQROSA-N 442.684 6.693 30 1 IKEF CCCCCCCCCCOc1ccc(C=Nc2ccc(C=CC(=O)OCC)cc2)cc1 2356839412 LUFOQBNRKIKXAQ-UHFFFAOYSA-N 435.608 7.533 30 1 IKEF COc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 13304010 RQHITANMALXEGI-SWHJIRTISA-N 435.588 5.145 30 1 IKEF O=C1C=C2N(C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)C[C@H]3C[C@@]23c2ccccc21 26171943 JAGHAJUAPZVGEY-ACSYHNTCSA-N 446.506 5.241 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27731241 HFTCHLFZXQTLAS-JOCHJYFZSA-N 443.587 5.218 30 1 IKEF CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1 49069729 DERFKFVMRCMNBB-JLVIMGNISA-N 431.580 5.364 30 1 IKEF CCCCCCCCCCCCCC[C@@H](O)CCCCCC[C@@H](O)CCCCCCC 70450893 AUIPQQNBPGVNPW-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic,in-vitro CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CCC)CC2CC2)n1 104928178 KETTZAHITIMRGD-UHFFFAOYSA-N 441.620 6.071 30 1 IKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@H](C)CCCCCC 169622750 WROJLAGARSHZKQ-FIRIVFDPSA-N 436.853 12.051 30 1 IKEF CCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)c1ccc(OC)cc1 206428513 UPZCRKUTKPIDOK-UHFFFAOYSA-O 433.701 6.593 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 255287276 ZLENBWJAVXIUQZ-WKQWUQHCSA-N 442.728 7.450 30 1 IKEF CCCCCCCCCCCCc1c(CC)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990785 HDKBJBXXFFPWOC-UHFFFAOYSA-N 443.631 8.178 30 1 IKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341229 WUNSLLBGWNHARV-XRKRLSELSA-N 449.481 6.344 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2ccc([C@@H](C)CC)cc12 587644056 ZNXZUDKEILLSGY-CPJSRVTESA-N 438.656 6.755 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(CO)cc2[nH]1 587962456 XSKBSECXGHYLBK-KTKRTIGZSA-N 440.716 8.806 30 1 IKEF CC1(C)OB(c2ccc(F)cc2[C@]2(C)NCCc3cccc(-c4ccccc4)c32)OC1(C)C 962670176 QNNAHYRKXONEMA-NDEPHWFRSA-N 443.371 5.201 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C=O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356502134 YTPAERFJSRKUSQ-BESWSXETSA-N 440.712 7.370 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)C3=C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356535571 CUXKHWOVNBHMCR-VOVHQUSZSA-N 430.629 5.029 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@@H](C)C(=O)CC=C(C)C)c1 2356650554 JPGDEUMQAOEBRT-JOCHJYFZSA-N 440.624 6.835 30 1 IKEF COC(C)(C)C=CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CCC(CO)=CC1 2356728725 TVVRWBNLBVCRPH-MRGHISEYSA-N 432.601 5.058 30 1 IKEF C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)C#N 36382927 CJOSYLKDSNLXMX-ILBGXUMGSA-N 439.540 5.248 30 3 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCS[C@H](C)CC/C=C(\C)CC[C@@H]1OC1(C)C 13605205 GEVBRBRQHZECDC-TYMHGHGUSA-N 446.785 9.602 30 1 IKEF CN(C)CC[C@@H](CNC(=O)Nc1ccc(F)cc1)c1ccc(-c2cccc(C#N)c2)cc1 28116304 BMDHZRHPQPUCQS-QHCPKHFHSA-N 430.527 5.221 30 1 IKEF CC[C@@H](N/C(=N\c1cccc(Cl)c1Cl)Nc1ccc(C#N)cc1O)c1ccccc1 45168406 IWXGCCZTXLHEGJ-GOSISDBHSA-N 439.346 6.411 30 1 IKEF C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccccc21 84707902 AIGLCLSHOFJAAA-RUZDIDTESA-N 425.532 5.409 30 1 IKEF Cc1ccc([C@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Br)cc4)c3S2)cc1 95602264 ZDOIFEXXOGNGBK-HXUWFJFHSA-N 446.373 6.140 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)C(C)C 138172393 HQKKQHYDWOSZCJ-VHZNKUSHSA-N 426.729 8.191 30 1 IKEF CCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370029 OBTKWYMDDLEBMJ-INUMEGGFSA-N 430.629 5.898 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@]12C 238777977 YFWAVLKJDNHXBZ-VODPUCHDSA-N 448.559 5.514 30 1 IKEF C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 255219766 ILQUAQTXYDCHSY-GYAQMUPLSA-N 442.728 7.546 30 1 IKEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587049662 TWDNURPQRKCEFQ-SREVYHEPSA-N 442.306 5.132 30 1 IKEF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(C#N)cc3[nH]2)cc1OC 587058525 WQSJZMBCMOLIJH-UHFFFAOYSA-N 432.867 5.024 30 1 IKEF C#CCN(Cc1nc2ccc(CC)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193144 BMUPUHHRXXGGJG-UHFFFAOYSA-N 435.527 5.510 30 1 IKEF C=CCc1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587620766 GRIGNOLXINENQU-UHFFFAOYSA-N 431.131 5.965 30 1 IKEF C=CCC[C@]1(/C=C/[C@@H]2C(C)=CCCC2(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812174 ISFZOKVCADOMJG-NWGANZFFSA-N 446.448 7.223 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356398160 WKGZULGVHKNPMH-YVQOZRKDSA-N 426.729 8.335 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356599344 VOFPJACKXWOYES-FYERDKMVSA-N 438.608 5.313 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C=O)[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@]12C 2356613310 GSUOKXAQAKHHDE-YNDQPPOESA-N 440.712 7.636 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5C[C@H](O)[C@@]43C)[C@H]12 2356688868 PJBFZQDIPOPUJJ-WMNNCCBVSA-N 442.728 6.996 30 1 IKEF Cc1ccc(OC[C@H]2O[C@@H](C#N)[C@@H](Oc3ccc(C)cc3)[C@@H]2Oc2ccc(C)cc2)cc1 5836422 UCMVEHZZLCIDFM-FICKONGGSA-N 429.516 5.177 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29248955 JIAWPHRNMJWEAU-TZMLGYLISA-N 428.657 5.871 30 1 IKEF Cn1cncc1[C@H](OCc1cc(C#N)ncc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 29336753 HKVTXPJKYGMKNK-RUZDIDTESA-N 439.906 5.185 30 1 IKEF Clc1cccc(CO/N=C2/c3cccc(Br)c3CC[C@@H]2Cn2ccnc2)c1 40918038 WBKWECCRTHPSCY-VRCPTZKISA-N 444.760 5.483 30 1 IKEF CCCCCCCC/C=C/CCCCCCC[C@H]1CO[C@H](COP(=O)(O)O)CO1 43504320 TVVRIAJJGSYLCC-UPYVZJKUSA-N 434.554 5.917 30 1 IKEF COc1cc(/C=C/C(=O)c2sc(Nc3cccc(Cl)c3)nc2C)cc(OC)c1OC 64503756 RKQPFHNNTWBODF-CMDGGOBGSA-N 444.940 5.770 30 1 IKEF C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(Cc3ccccc3F)C(=O)O2)C1 95580953 POSSBUJNCSVZHA-DQEYMECFSA-N 432.499 5.019 30 1 IKEF Cc1ccc(/N=C2/N=N[C@]3(CCCCCCCCCCC(=O)NCCC3)S2)c(C)c1 103203705 MAPDFORKFJWBKT-IWSBZPQYSA-N 428.646 6.997 30 1 IKEF CSC1=NC(=Nc2ccccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(O)cc1 253681684 CHLNIYNGIZSCFI-UHFFFAOYSA-N 435.637 6.945 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@@](C)(O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255222917 KMJSWROJGBDPMI-CPNDZXSNSA-N 428.701 6.916 30 1 IKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(Cl)cc1 299829671 VAVKRIQWVKQCIB-UXOPJZLDSA-N 434.064 7.948 30 1 IKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(OCc3ccccc3)c2[nH]1 587090512 WNKLJEOTNFNHHJ-UHFFFAOYSA-N 442.281 6.067 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc2c1 587272245 LRBXMNRLPRGAIG-UHFFFAOYSA-N 435.237 5.565 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC(C)C 587593992 JUNZZLGUGSJLGS-WNCULLNHSA-N 446.499 5.619 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(Cl)ncnc2[nH]1 587963083 ZTLOPOHZAZUFIC-KTKRTIGZSA-N 447.111 8.757 30 1 IKEF Cc1ccnc([C@@]2(c3ccc(C)c(C)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963198985 XFOCBNAFVKYQAQ-IGYGKHONSA-N 443.594 6.422 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O)C(C)C 2356419687 ARROHAGMYMXOMB-CPIWQNSVSA-N 430.673 5.785 30 1 IKEF CCCCCCCC1=CC2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCc1ccccc1 8019579 UNPUUUHQFSIEDU-MHZLTWQESA-N 435.564 5.073 30 3 IKEF C#Cc1ccccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 95565655 LYIVGAPMSREMCA-UHFFFAOYSA-N 425.572 5.085 30 3 IKEF N#Cc1c(S)nc2c(c1-c1ccc(Br)cc1)CCSc1ccccc1-2 28648199 VRQDVUPOUOYGEH-UHFFFAOYSA-N 425.376 5.987 30 1 IKEF CC1=NN(c2ccc(C)cc2)[C@@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 40393863 XDBSDDCRJKSVKE-QGILXRNDSA-N 447.535 5.907 30 1 IKEF O=C(c1ccc(/N=C/c2cccc(C(F)(F)F)c2)cc1)c1ccc(-c2ccccc2)cc1 49803333 MIVKUOLKOHPWIM-FDAWAROLSA-N 429.441 7.354 30 1 IKEF CCn1cc([C+](c2cn(CC)c3ccccc23)c2cn(CC)c3ccccc23)c2ccccc21 64415689 RGJMNTNJYODJHW-UHFFFAOYSA-N 444.602 7.630 30 1 IKEF CC1(C)CC=C(c2cc(C(C)(C)N3CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 169701095 MGWBBOCKTHEAME-UHFFFAOYSA-N 445.611 5.848 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 257449395 IVRKNAACXHGMPI-QGSPGYNFSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522066 DNALTRNHALDCBW-LBNVMWSVSA-N 431.576 6.307 30 1 IKEF C=CCOc1cc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587540782 BSYCMJYRAAVRCU-QPPBQGQZSA-N 438.863 5.322 30 1 IKEF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccc(F)cc1 587625149 ALEAWCVJCBQDEI-UHFFFAOYSA-N 433.279 5.362 30 1 IKEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC(=O)OC(C)(C)C 587881212 QCMWRACAXISMOQ-UHFFFAOYSA-N 447.362 5.359 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C)cc4C)nc3c2)cc1 1911575515 VSCIJSCXBNWBGH-QHCPKHFHSA-N 438.527 5.779 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O 2356325257 NWWFNBWEOSOPAK-HIDYVJCCSA-N 426.641 5.769 30 1 IKEF CCCCCCCC[C@@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1cccc(C#N)c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c1cc(O)cc(C)c1O 2356581219 OZNBGGKJHMIWEF-DEOSSOPVSA-N 426.597 6.244 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)C[C@@H](C=C(C)C)[C@@]1(C)CCC=O 2356700945 NPIKKLNQRYGBDJ-KDUOACCKSA-N 426.729 8.789 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356841458 NIUYZDPKIQBAJN-JROMCNJQSA-N 444.700 5.887 30 1 IKEF COC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45336712 JKKYDDVIHYJRRB-KRWDZBQOSA-N 437.849 5.078 30 1 IKEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1 62260378 LFBIANRJUBEHEF-YFXPIYGVSA-O 430.612 5.228 30 1 IKEF O=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 64532161 NYFQDVQCQCKWLX-LFIBNONCSA-N 436.165 7.809 30 1 IKEF Cc1ccc([C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3ccccc3)cc2C)o1 82065049 OECPDGOMRADDJP-ZEQRLZLVSA-N 443.547 5.089 30 1 IKEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc(C(F)(F)F)c2)c1 169717994 YUXBLYYKYOAOAJ-GHTZIAJQSA-N 441.478 5.746 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255210843 FVWJYYTZTCVBKE-NNENYQEDSA-N 442.728 6.997 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 257418153 FPGXQODNUNHTTC-UJMQDHCRSA-N 426.729 8.191 30 1 IKEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2ncccc12 587887952 GAVSARNZTCHVDX-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF Cc1cccc(-c2nnc(COc3ccc(/C=N/Nc4nc5ccccc5s4)cc3)o2)c1 1911579940 ZIWZOWQJKCKDKY-AFUMVMLFSA-N 441.516 5.680 30 1 IKEF C[C@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 2356407706 IFSZTTVBHPWHLF-FQDYEDRZSA-N 432.689 5.961 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)CO 2356451553 JQAUYFRMOXQSMM-SXOMAYOGSA-N 428.742 7.693 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CCC(=CCC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)CO 2356522863 WNXNJTRCYLQHHK-OZNSBHMRSA-N 444.744 7.842 30 1 IKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356552162 GNYTVUIWRDTSAZ-YYWLZHCUSA-N 442.684 6.335 30 1 IKEF CC(=O)O[C@]12C[C@H](C)[C@H](c3ccccc3)[C@@H]1C=C(CO)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356698859 RAFVFJZIZJRLDN-XQZXTQCPSA-N 436.592 5.228 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356712014 KFZWTDMJABGTQG-HJVCQGRMSA-N 426.641 5.625 30 1 IKEF C=C(CCC=C(CCC=C(C)C)C(=O)O)[C@@H](O)CCC(C)=CCc1cc(O)cc(C)c1O 2356718887 IXCLUNZMXGNIDX-VWLOTQADSA-N 442.596 6.130 30 1 IKEF CC(C)=C[C@H]1C[C@@H]([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]23C)C(=O)O1 2356727173 IVSLDQJJEICOMY-USIASSLASA-N 448.647 6.445 30 1 IKEF COc1ccc([C@@](C#N)(CCCNC2c3ccccc3-c3ccccc32)C(C)C)cc1OC 13556922 WSQZZMMEVYWGEL-GDLZYMKVSA-N 440.587 6.261 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCS[C@H](C)CC/C=C(\C)CC[C@H]1OC1(C)C 13605209 GEVBRBRQHZECDC-CRUIRGRKSA-N 446.785 9.602 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c(Br)cc1Cl 13818531 CWXPNWXLJJVHRY-UHFFFAOYSA-N 428.677 5.151 30 1 IKEF Cc1nnc2n1-c1sc(C#CCOc3ccccc3)cc1C(c1ccccc1Cl)=NC2 13821128 QQLZIESJNHPHFT-UHFFFAOYSA-N 444.947 5.072 30 1 IKEF CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26579379 ZDMOPYDSEMQQQO-RDJDPNOWSA-N 448.651 5.838 30 1 IKEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccccc3Cc3ccccc3)cc2)S1 29489693 FCGJQYISCVKYPM-ZXYASIKESA-N 427.525 5.068 30 1 IKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 34212728 XWVVPZWKCNXREE-VSQYQUPVSA-N 440.668 6.764 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(CC)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791776 OBCQYBYGAHCIIQ-JJWMBMNSSA-N 430.673 6.095 30 1 IKEF CCCCC[C@@H](C)/N=C(/Nc1ccc(C#N)cc1O)Nc1ccccc1Br 45334473 LDBMZEKROLMXBW-OAHLLOKOSA-N 429.362 5.875 30 1 IKEF O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(Cl)cc1)c1ccccc1Cl 64527759 KJAVPMOVTXLYEN-FYJGNVAPSA-N 433.787 7.804 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@@]56[C@@H](CCO)CC[C@@H]5C[C@@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 85550072 XYRLWWURMBIJIB-CUESJNDWSA-N 447.707 6.881 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCC(=O)CCCCCCCCCCCCC[C@@H](O)CCC 85883510 NKVTYAQSEJBFHE-NDEPHWFRSA-N 438.781 9.709 30 1 IKEF biogenic C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 96903632 FMNHMKJQPJAHCG-NKDBCICJSA-N 446.716 5.966 30 1 IKEF CCCCCCCCNc1c2ccccc2nc2cc(C(=O)N3CCN(C)CC3)ccc12 169331373 KRBUYLUYMVGMCM-UHFFFAOYSA-N 432.612 5.548 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587693280 NCFAAHRKTBFBPS-XTZNXHDOSA-N 443.143 5.531 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Cl)c1Br 587893735 AVNRYURBMNHATC-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1-c1ccc(N)cc1Br 587901417 BMRVBIJKYNPVMK-UHFFFAOYSA-N 427.729 5.342 30 1 IKEF Cc1c([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccn2c1C#N 963832596 QSVVTLVPCFZZEY-NDEPHWFRSA-N 432.527 5.415 30 1 IKEF C[C@H](c1ccc(CC(C)(C)C)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl 1857767041 DQFMTWIZANAIJR-LJQANCHMSA-N 442.006 7.350 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]2CC[C@]13C 2356434653 ZWJJZSZLOBLNHB-FLHWLAGGSA-N 426.641 5.433 30 1 IKEF C#C[C@@H](O)C=CCCCCCCC#Cc1ccc(C#CCCCCCCC=C[C@H](O)C#C)o1 2356654847 MSEPEXPRPXXNRF-VSGBNLITSA-N 444.615 5.764 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 2356691699 TVBQBTYEKLCSIC-UPCCUKONSA-N 440.756 8.581 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=NO)CC[C@@]34C)[C@@H]12 2356742279 IBHLVHLIYYDTRV-GRFJDIJOSA-N 439.728 8.494 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@H]1CC)C(=O)C=C(OC)C3=O 2356756924 FBKTXRWCMSOJAX-ANZURSDLSA-N 438.564 5.893 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C\CC#CCCCCCCCC[C@H](O)C#C 6004428 JXQKKFJMXWVGJQ-MSTFQTENSA-N 434.664 6.335 30 1 IKEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccc1F 14943995 VESCNLUMFAVNJS-PZJWPPBQSA-N 437.820 5.230 30 1 IKEF CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)/C=C/CCCC[C@@H](C)C/C=C/[C@H]3C1=O 105565640 NNDRVGKCDJPTHD-FOVPOAJKSA-N 445.603 5.147 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccncc2c2ccccc12 169337282 KJACNPOVUJXDOI-LJAQVGFWSA-N 434.668 7.664 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255210848 FVWJYYTZTCVBKE-RIJWSWQDSA-N 442.728 6.997 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cncc(Cl)c2[nH]1 587958296 DQMNYIGIKVOANF-MDZDMXLPSA-N 446.123 9.362 30 1 IKEF Cc1ccc(-c2nc3c(N=Nc4cccc(C(F)(F)F)c4)c(N)nn3c(N)c2C#N)cc1 957624374 GTQVVOOEPWWYOW-UHFFFAOYSA-N 436.401 5.175 30 1 IKEF CC(Nc1cccc([C@@]2(C)NCCc3ccc(F)c(C)c32)c1)=C1C(=O)c2ccccc2C1=O 962093805 RGIGNGQSNJFVSA-MUUNZHRXSA-N 440.518 5.308 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]12C=CC(=Nc1ccc(N(C)C)cc1)c1ccccc12 963241539 MVUSNJYVEYYILD-CHJDUVSTSA-N 435.615 6.343 30 1 IKEF C=C[C@]1(c2ccc(OC)cc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963853194 FMYNABPKRKPFFY-IBVKSMDESA-N 437.536 5.070 30 1 IKEF N#Cc1c(C(F)(F)F)cc(Nc2cccc(OC(F)(F)F)c2)n2c1nc1ccccc12 1857576161 JHQSWRYUFHWOIN-UHFFFAOYSA-N 436.315 6.020 30 1 IKEF Cc1csc(N/N=C(/C=C/c2ccc(Br)cc2)c2nc3ccccc3[nH]2)n1 1857592399 BKYPHFXZQHAOJH-RLHJYZBESA-N 438.354 5.620 30 1 IKEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CCC[C@@](C)(O)CCc1cc(O)cc(C)c1O 2356469822 BVUCFQIGMWEXII-SHQCIBLASA-N 444.612 5.439 30 1 IKEF CCCCOc1cc(O)c2c(c1)OC(C)(C)CC2=NCCCC(=O)OCc1ccccc1 2356542608 YSYYLNWPMHAPSQ-UHFFFAOYSA-N 439.552 5.445 30 1 IKEF CC(=NO)[C@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356746572 DSFGOUABGWEHRO-MRGGMBKKSA-N 449.591 5.772 30 1 IKEF Oc1c(Br)cc(/C=N/Oc2cc(Cl)cc(Cl)c2)cc1Br 13611093 NMSQJLDXGSGWDB-NGYBGAFCSA-N 439.918 5.637 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CCC2CCCCC2)[C@]13C(=O)O 27563490 WGZDHZWNUSRLOQ-ZLOJHQGWSA-N 440.624 5.841 30 1 IKEF CC(C)C1=CC2=CC=C3C(C)(C)C[C@@H](OC(=O)c4ccc(O)cc4)C[C@@]3(C)C2=C(O)C1=O 85967766 SYLIIAGUDJOQLG-XHCCPWGMSA-N 434.532 5.588 30 1 IKEF biogenic CC1(C)C(=O)C=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C#N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 95587640 GDIXZXRUYCTJFR-XYBRVRNCSA-N 431.664 7.577 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777639 STHRNDDZYFUIDO-GNDGZLIKSA-N 440.712 7.348 30 1 IKEF endogenous,in-man Cc1ccc([C@@H]2[C@H]3CCC[C@@H](C3=NOCc3ccccc3)[C@H](c3ccc(C)cc3)N2C)cc1 101985750 ZJOUKDVTIDMLID-ZSEJKAPFSA-N 438.615 7.020 30 1 IKEF CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCC([C@H](F)c2ccc(F)cc2F)CC1 144423281 WUMFLHUBTPZOIW-QFIPXVFZSA-N 439.485 5.527 30 1 IKEF COC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 169728309 MYMJLYQYEVTLRD-RYRVMRHHSA-N 449.550 6.102 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255225295 KZKFBEQAUKRRAG-CMCXWJPGSA-N 440.756 8.679 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255227613 LQGIBUSCGSTCBO-IETLNIHXSA-N 438.696 7.556 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C 255232531 MEIJIKXWOMTKCH-XJUWDARCSA-N 428.657 5.657 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255264487 SHDLDZAFCBVGKJ-PTYVPGNASA-N 440.712 7.348 30 1 IKEF CCc1cccc2c([C@@]3(CC#N)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12 587804025 QSLFPEYBKQRFNU-MCMMXHMISA-N 426.333 5.323 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccccc1C#N)c1ccccc1CN1CC=CC1 963241223 MSTYAXFGZOXHIL-DLLPINGYSA-N 447.626 5.879 30 1 IKEF O=C1CCCC2=C1[C@@]1(C(=O)N2c2ccccc2)C2=C(Nc3ccccc31)c1ccccc1C2=O 1911582175 KOTMRLKPDRLKQE-GDLZYMKVSA-N 444.490 5.011 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12 2356333479 RHFMSWIBMNZMLY-XVCZCDOQSA-N 436.680 7.188 30 1 IKEF C=C(CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)[C@@H](O)CC1=CC(=O)C=C(C)C1=O 2356414545 YVIDBLJNDNIELA-VWLOTQADSA-N 440.580 5.582 30 1 IKEF C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C=O 2356455038 DUOLCIHZBCRBTG-PHYCOEPXSA-N 442.728 7.284 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC 2356543112 GDGWSWFOGZJCMQ-NFGXINMFSA-N 440.753 8.470 30 1 IKEF CCCCCCC=CCCCCCCCCCCCCC=CCCCCCCCC(=O)O 2356568216 HTSGLDYRQRJCAM-UHFFFAOYSA-N 448.776 10.566 30 1 IKEF Cc1cc(NC(=O)[C@H](CC2CCCCC2)Nc2ccc(C#N)c3ccccc23)ccc1F 45302358 MLYFHXFFYDBELB-SANMLTNESA-N 429.539 6.549 30 1 IKEF Cc1cc(C)c(C)c(OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1 68573697 MSBCOGKQWGWSJH-NSHDSACASA-N 448.228 5.552 30 1 IKEF biogenic CC(C)=CCC/C(C)=C/[C@H](O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O 85846924 QVPQLWXTCHXBRT-LRXIOKGPSA-N 426.597 5.488 30 1 IKEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)/C1=C(\O)OC(C)C 104077693 WFMYCXQDBXSTLA-LOKSUBMMSA-N 427.884 5.206 30 1 IKEF COc1cc2nc(C)c(C)c(N3CC4(CCOCC4)c4ccc(C#N)cc43)c2cc1Cl 118094696 LSZVSPWRMSACRC-UHFFFAOYSA-N 433.939 5.585 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\C[C@@]1(CC(=O)O)CC(=O)C=CC1=O 238781509 CQIAZMYXIDDPPU-QMFLFIEMSA-N 440.624 7.081 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)n(-c3ccc(Cl)cc3)c1C)CC2=O 587462964 RYLORNYCRUGHJR-AREMUKBSSA-N 448.950 6.180 30 1 IKEF C=CCOc1cc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587540789 BSYCMJYRAAVRCU-ZJSXRUAMSA-N 438.863 5.322 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=N/Nc2ccccc2)(c2ccccc2)N1 587740218 AEWCKTWYOAGIDO-YRLYGBLNSA-N 438.344 5.464 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(S)n2CCCOC(C)C)cc1 587919235 VWFJSIDMOZCASH-UHFFFAOYSA-N 440.996 5.716 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]12C 963227620 JXEXMEWGMJVQMU-DHAUSASLSA-N 427.632 6.521 30 1 IKEF COc1ccc([C@]2(c3cccc(C#N)c3)c3cccc(Br)c3CCN2C)cc1 963278589 CJFYZDKWPHLSJL-DEOSSOPVSA-N 433.349 5.109 30 1 IKEF O=C1/C(=C/c2ccc(OC(=O)c3cccnc3)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1 1772572151 QLJWVTAZMSFVTG-YJKAXRSRSA-N 440.455 5.429 30 1 IKEF O=C(O)[C@@H]1CCCN(CCCC#Cc2cccc(N=Nc3cccc4ccccc34)c2)C1 1857629352 NDXMKBPTGVXGBT-HSZRJFAPSA-N 425.532 6.184 30 1 IKEF COc1cc([C@@H](CC=C(C)C)SCCC(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857636192 KCRSYVRQRNVFNP-WRZMWMDSSA-N 432.586 5.807 30 1 IKEF C[C@@H]1CN[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=C(O)C(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)C1 2356554088 KKBXQLZWMCRLTO-SWMFHOIDSA-N 429.645 5.015 30 1 IKEF COc1cc(O)c2c(c1C=C1Oc3cc(O)ccc3C1=O)C=C[C@@](C)(CCC=C(C)C)O2 2356624842 QGYGOJZKDBQMAT-AREMUKBSSA-N 434.488 5.633 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@]4(C=O)CCC(C)(C)C[C@@H]4[C@]3(C)CC[C@@]21C 2356630442 QFPPAVPSDISORO-SXPGNDCTSA-N 440.712 7.636 30 1 IKEF CC(C)=CCC[C@](C)(O)[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(C)(C)C(=O)C(C(=O)C(C)C)=C2O1 2356644916 XYKOJYNENWCZQN-DOYMOWJKSA-N 444.612 5.273 30 1 IKEF CC(C)=CCCC(C)=C[C@H](O)[C@@H](O)C(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O 2356657206 XTNDEUGOLGGYFA-SVBPBHIXSA-N 440.624 5.878 30 1 IKEF Cc1nnc([C@H](C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C 43019427 YFYSNKVPRDMXJF-NRFANRHFSA-N 428.367 5.706 30 1 IKEF Cc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1 66259459 LSOCOKQOCNACGR-UHFFFAOYSA-N 439.269 5.777 30 1 IKEF CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc(Cl)c(C)c2)cc1 71296459 LAZAALZMCWCQON-JVWAILMASA-N 431.923 5.985 30 1 IKEF C[C@H](C=O)CCCCC[C@H](CCCC1(/C=C/C(=O)O)CCCC1)Cc1ccc(O)cc1 85510556 IKIWPRMRWPISCL-UKCUSRKESA-N 428.613 6.708 30 1 IKEF biogenic,in-vitro N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)nn2)cc1 95603589 DRMVVGRMWWNTSM-UHFFFAOYSA-N 426.090 6.498 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2cscn2)cc1 96176771 YHAJIRNMBSSORQ-QHCPKHFHSA-N 448.544 5.334 30 1 IKEF CC(=O)/C=C/C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937298 WNTCMDLOMSFFPE-SZDQBPQSSA-N 426.685 6.958 30 1 IKEF endogenous,in-man N#Cc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587338971 QUXNGQFKBFMLPJ-XCZPVHLTSA-N 435.454 5.706 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587525451 NGPQQQJQXFBVQG-RBJSKKJNSA-N 431.576 6.150 30 1 IKEF N#Cc1ccccc1Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573624 TWIAZRNIHLGXHY-RPLLCQBOSA-N 435.435 5.759 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2cc([N+](=O)[O-])ccc12 587646449 AOTVFKMNSOCCED-FQEVSTJZSA-N 427.545 5.150 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(CC#N)s2)N1 587849607 UKHWLOYPYULFFE-JLCFBVMHSA-N 441.369 5.542 30 1 IKEF O=Cc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)s1 587897644 NHMXLOQIWSISPO-UHFFFAOYSA-N 434.369 5.306 30 1 IKEF CC(C)(CC(=O)/C=C/c1ccc(C(F)(F)F)cc1)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1 653799661 IQEQUJPVFPJQBT-BSDIHXDHSA-N 442.433 5.814 30 1 IKEF C[C@@]1(C=C(C(F)(F)F)C(F)(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962957851 OPNDLKIPGQISDQ-HNNXBMFYSA-N 447.341 5.623 30 1 IKEF C[C@@]1(c2ccc3ccc4ccccc4c3c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963209861 YOLDUAQWDWCSAT-ROJLCIKYSA-N 438.574 7.379 30 1 IKEF CC(C)c1nc(C(=O)N[C@H](C)c2cccc3ccccc23)c(-c2ccc(C#N)cc2)s1 1857561725 UHDPPVWIRFPDTB-QGZVFWFLSA-N 425.557 6.449 30 1 IKEF CCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CCCC)O1 2356392041 MXMZCWUTKKOBCT-KEEVHDRGSA-N 444.549 7.086 30 1 IKEF C=C(CC[C@H](CC)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356444155 MZJZIPJMIJVQMH-YQKLNDSOSA-N 440.756 8.415 30 1 IKEF CCCCCCC=CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 2356506019 XKQAXAQTOYMDTP-VWLOTQADSA-N 445.644 6.542 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356516665 FRQRGMRGVSQGGG-HRNWHPSISA-N 428.569 5.652 30 1 IKEF C[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@]3(C)C[C@H](O)[C@]2(C)C[C@H]2O[C@]21C 2356768151 MGMHZMXSQXUWHL-ZISYVBOKSA-N 444.700 5.817 30 1 IKEF Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12 40972291 KJYFFRNQSIBKHB-UHFFFAOYSA-N 437.547 5.628 30 1 IKEF COc1c(O)ccc(/C=C/C(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c1CC=C(C)C 59773554 AWQHQBODZIONFW-XYOKQWHBSA-N 438.520 5.431 30 1 IKEF CN1c2ccc(Br)cc2Sc2cc(C(=O)c3ccc(N=[N+]=[N-])cc3)ccc21 64736849 ZHFSXPZWRPCXMF-UHFFFAOYSA-N 437.322 6.854 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C/c1ccc(O)c(OC)c1 70454881 NAVDQEOBTUFKOL-SCRWOOCSSA-N 444.656 7.995 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1 85610897 QDSIDCUOMBBSAD-HTXNQAPBSA-N 446.672 8.132 30 1 IKEF C/C=C(/C)C(=O)NC1=CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 238753376 VWQAUBJBEMSAFZ-GMGRPHPTSA-N 440.672 5.351 30 1 IKEF CC(C)(C)c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(C)(C)C)c1O 261174416 UNJOWAWAQZCRHW-LGJNPRDNSA-N 442.028 7.210 30 1 IKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629848 LCKVAQAJHDWIGA-UHFFFAOYSA-N 433.961 9.223 30 1 IKEF C=CCOc1c(CC=C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587802284 RCLUPQKFNZPVIT-RCDICMHDSA-N 446.360 5.514 30 1 IKEF CCc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882920 NJDCCTOOEZWHLZ-UHFFFAOYSA-N 425.153 5.029 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc3ccccc3[nH]2)cc1 587883440 LLBYJYXLCYSJPR-UHFFFAOYSA-N 433.338 5.852 30 1 IKEF C[C@H](OCC1CCC1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883852 AYHSADPGAOBDOG-KRWDZBQOSA-N 430.375 5.582 30 1 IKEF N#Cc1ccc(N2CCc3cc(-c4cnc5ccccc5c4)ccc3C2)cc1C(F)(F)F 1857567720 WFKVYPDLPGAWLY-UHFFFAOYSA-N 429.445 6.355 30 1 IKEF CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccccc4)nn3)ccc21 1857586503 QVHBWFYJVXAAJH-AFUMVMLFSA-N 427.533 5.110 30 1 IKEF CC(C)[C@H](C)[C@@H]1O[C@H]1[C@H](C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356380536 JGMLQNJRYQNAPU-PENQLLSASA-N 430.673 5.737 30 1 IKEF CC[C@@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356478658 MEWYFWRPPPAWSI-OYTQWIJGSA-N 426.685 7.124 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(CO)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356802055 QZOXZFRRUUGPTH-SHFNEMDLSA-N 446.716 5.968 30 1 IKEF O=S(=O)(/N=C(\O)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(Cl)cc1 28461340 YSMBXRWNJCPDNE-UHFFFAOYSA-N 431.741 5.071 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 39165480 RBDMVPLHNUYCLZ-ZORUVLOBSA-N 441.700 7.673 30 1 IKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCO)cc1 43411920 WFPWMVGOAXJMMW-DYTRJAOYSA-N 432.645 7.095 30 1 IKEF CCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@@](=O)(O)OCCN 44201839 QRMISIYMISPEIM-FQEVSTJZSA-N 436.574 5.065 30 1 IKEF O=C(/C=C/c1ccc(O[C@H]2CCCOC2)cc1)/C=C/c1ccc(O[C@@H]2CCCOC2)cc1 49125319 BSHWHFPFQYTGCO-GIOCMSTQSA-N 434.532 5.098 30 1 IKEF CCOC(=O)[C@H](C#N)/N=N/c1[nH]nc(N)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1 49677902 YKVSCZBZUKUTGG-FHJTVCTRSA-N 430.432 5.362 30 1 IKEF CCC[C@@H](Sc1nc2cc(Cl)ccc2s1)/C(O)=N/S(=O)(=O)c1ccccc1 72175054 YCXCACWPVAVBCB-MRXNPFEDSA-N 440.999 5.556 30 1 IKEF O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(O)c3ccccc3C1=N2 104017031 UKNOUJLGZUDEBA-NYHFZMIOSA-N 438.439 5.458 30 1 IKEF CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)cc2Cl)[C@H](C#N)[C@@H]1c1ccco1 169688283 DNRTVHBDGFTABD-FOIQADDNSA-N 447.343 5.701 30 1 IKEF Cc1cc(Br)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587137571 BPSYAACVLONXGA-UHFFFAOYSA-N 441.144 6.478 30 1 IKEF C#CCN(Cc1nc2c(C)ccc(C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191692 XFWZBLOTXQBSAS-UHFFFAOYSA-N 435.527 5.564 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)c(F)c1 587894735 XWLGGXVMXDQCDR-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cnc(Cl)[nH]c-2n1 587961416 SYDMMYNVAISLGR-KTKRTIGZSA-N 447.111 8.708 30 1 IKEF COc1cc(/C=C2\CC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)ccc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c1nc2ccccc2c(=O)n1-c1ccccc1C 33828669 OBPXNQFDYQSORG-UHFFFAOYSA-N 436.625 5.473 30 1 IKEF CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 35241911 PSEDMQVSQOXMMD-ZOOVEXQISA-N 428.657 5.706 30 1 IKEF CCN/C(=N/c1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SC(C)C 40395605 LPGGUKWRPSJKKN-UHFFFAOYSA-N 431.605 6.612 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCCC 86046395 IEHFWLFCKJUZHC-URLMMPGGSA-N 440.797 9.501 30 1 IKEF endogenous,in-man N#Cc1c(N)c(C#N)c(-c2ccc(Br)cc2)c2c1C[C@H](c1ccccc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c2c(c3ccccc3oc2=O)O[C@@]1(c1ccccc1)N1CCCC1)c1ccccc1 473137217 WTTKMNMOKDDJBV-DQVXHDEJSA-N 449.506 5.401 30 1 IKEF Cc1cccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586978780 HHTDFOBVIAMEJS-UHFFFAOYSA-N 439.744 6.400 30 1 IKEF CC(C)(C)c1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587335628 KVILGMMWLWVMKC-IGKIAQTJSA-N 429.491 5.997 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587748743 YEQCMYJXCKQULR-QMHKHESXSA-N 433.409 6.309 30 1 IKEF CCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O 1772581279 WMOCKUYLGCVFJM-MMINWYLUSA-N 441.568 5.080 30 1 IKEF CC(=O)c1ccc(Oc2ccccc2NC(C)=C2C(=O)CC(c3ccccc3)CC2=O)cc1 1857541828 MSEUXCJJTGBDST-UHFFFAOYSA-N 439.511 6.083 30 1 IKEF C=C(CCCC(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356388342 AVYOVEVSADSTFE-ZTJDQVDISA-N 442.728 7.284 30 1 IKEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2C[C@H](O)[C@](C)(O)[C@H]2C1 2356504864 HXRJIIOHNYUTET-KMFHHIMCSA-N 437.624 5.126 30 1 IKEF C[C@@H](C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356655415 FLXGQVORCKAMPM-LYXJPYPFSA-N 442.728 7.284 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@](C)(O)CC[C@@]34C)[C@H]12 2356713803 SDVPCKMBXHYCJP-ZVZUWCSHSA-N 440.756 8.415 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)ccc23)c(Cl)cc1Cl 14945472 SQKNEXBFHCJKNY-UHFFFAOYSA-N 445.309 5.960 30 1 IKEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccc(Cl)cc3)c21 26578913 DBYYCOZTSCXRPW-UHFFFAOYSA-N 440.882 6.449 30 1 IKEF CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3ccc(N=[N+]=[N-])cc23)cc1 26850005 KTBMNVXAXVLZKK-UHFFFAOYSA-N 445.468 6.387 30 1 IKEF Cc1cc(-c2ccccc2)n2nc3c(C#N)c(C(F)(F)F)cc(-c4ccccc4)c3c2n1 28948241 KHDXFCMTZVCBFH-UHFFFAOYSA-N 428.417 6.415 30 1 IKEF CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1 36088370 FCEPCEYXXOGTDK-UHFFFAOYSA-N 447.600 6.184 30 1 IKEF CCCCCCCCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1 49777165 PASRCBQANHIKCY-UHFFFAOYSA-N 428.624 7.288 30 1 IKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1cc2ccccc2o1 64448654 STUZZBYGFYHDQP-CCEZHUSRSA-N 430.463 6.928 30 1 IKEF Cc1cc(C)c(C)c(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1 68573698 MSBCOGKQWGWSJH-LLVKDONJSA-N 448.228 5.552 30 1 IKEF biogenic CCCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72104633 LVVHHRQZCUILQA-AREMUKBSSA-N 445.071 6.389 30 1 IKEF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Br)c1O 82230171 DRUYWOHHQMCEMM-GOSISDBHSA-N 432.314 5.095 30 1 IKEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 86031437 AVJMTAKTBATOTJ-OUXUXQRTSA-N 438.696 7.722 30 1 IKEF in-man C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H](O)[C@@H]4C)[C@]3(C)CC[C@@]2(C)C1 238772040 DUGUOZHQZXSOBI-CQWSXQHKSA-N 444.744 7.530 30 1 IKEF CC[S@+](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 253633400 LNCUCTZJMPDXGE-WVROBWDASA-N 433.766 6.999 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 257384525 BEEARZYDKRRUMX-LAKJXNHDSA-N 440.756 8.581 30 1 IKEF endogenous,in-man C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 257449394 IVRKNAACXHGMPI-IWAHLRSPSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OCC)c1OCC 587599780 ZZBZPHHJRWGGCJ-KCWPFWIISA-N 446.499 5.621 30 1 IKEF N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626137 QTLGGNRDMPBJGW-UHFFFAOYSA-N 440.240 6.902 30 1 IKEF CCCCCCCCc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587813468 DAWMMYHOSNYDJB-CJAUYULYSA-N 446.448 7.289 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(F)c(F)c2[nH]1 587958554 GXZULXSZTMXPMS-KTKRTIGZSA-N 446.670 9.591 30 1 IKEF COc1ccc2c(c1OC)[C@@H](C#Cc1ccccc1)N(C)c1c-2ccc2cc3c(cc12)OCO3 1857641343 QDQKVCKGCKWSIJ-HSZRJFAPSA-N 449.506 5.795 30 1 IKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(cc(O)c(Cl)c3O)[C@]23CC(=C(C)C)C[C@H]13 2356796180 MXYVQGBXMBHBHE-NGXZDTIWSA-N 428.956 6.351 30 1 IKEF C/C(=N\O[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557804 SUEULEVZLWHJSS-DYIFSOBNSA-N 446.547 5.782 30 1 IKEF CC(=O)c1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]32)cc1 27892191 WCBOCVHJTRIVKQ-UMIMZVJRSA-N 436.617 6.061 30 1 IKEF CCCCCCC/C=C\CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43285336 ZBYZESYWYNPJCQ-KTKRTIGZSA-N 431.661 7.445 30 1 IKEF C[C@H](CN(C)C)Oc1ccc2nc(-c3cccc(OCc4ccccc4)c3)[nH]c2c1C#N 45315041 ZMAHRMASHRRGSY-GOSISDBHSA-N 426.520 5.009 30 1 IKEF Cc1ccc(O[C@H](C)C(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)cc1 59061847 YPBUUTRRKIQKEJ-PCOHFRABSA-N 431.573 5.900 30 1 IKEF CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@@H]2c1ccc(C(C)(C)C)cc1 95575108 HWCOMYJNKKDJOK-CLOONOSVSA-N 437.624 6.177 30 1 IKEF CCCCCCCCCCCC[C@@H](C)CC[C@@H](C)CCCCCCC[C@@H](C)CCCC 102186663 FXPWKBBSKOIRTE-YPKYBTACSA-N 436.853 11.907 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119393675 IVRKNAACXHGMPI-JMYCUHHTSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCC(=O)OC 238736051 CJQDGTGNHOBJOR-MHZLTWQESA-N 440.753 8.903 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 255262252 RFCPTXGFYWKJJB-NVFNBAFASA-N 442.728 6.997 30 1 IKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C 257616785 WZAMDSBJONFHAO-LNZNSPOBSA-N 426.729 8.335 30 1 IKEF endogenous,in-man N#Cc1cc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2cc1C(F)(F)F 587049188 IFXYUVSHAYMIDY-UHFFFAOYSA-N 447.847 7.594 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)nc2c1 587051238 BFIIRFKJBADCJW-UHFFFAOYSA-N 429.694 5.272 30 1 IKEF C=CCc1c(/C=C\[C@@H]2C(C)=CCCC2(C)C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099200 CSTSKYSMVUXIAN-AQLJSXSMSA-N 433.595 7.879 30 1 IKEF N#Cc1ccc(-c2ccc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cc2)nc1 962964196 ZFNBEOLNZAGAHB-DEOSSOPVSA-N 449.476 5.380 30 1 IKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963028696 PEFFFOHVDNVJHM-QZMIQGIBSA-N 435.571 5.184 30 1 IKEF C=CCOc1c(Br)cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cc1OC 963118616 GIYSEZGTQJMNQS-GOSISDBHSA-N 443.168 5.564 30 1 IKEF COc1ccc([C@]2(c3ccnc(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963188791 ATWRALHDNQQLDF-IHLOFXLRSA-N 445.566 5.814 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@H](C#N)c1ccc(Cl)cc1)c1ccccc1 963639389 VBYGLBLOKJCWHO-CPLYKCMESA-N 446.978 5.832 30 1 IKEF CC(C)(C)c1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1 1857644228 ZRKLDCJHWJOUQR-MDWZMJQESA-N 444.556 5.467 30 1 IKEF Clc1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1 1911579870 ULGOZXRFKQXRST-CCVNUDIWSA-N 437.955 7.807 30 1 IKEF CC[C@@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CCO 2356667938 WVSUNCWZMOZTCJ-NRFANRHFSA-N 436.592 5.771 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356706945 XHOGEOQSRLNKKB-LALXUJTGSA-N 442.728 6.997 30 1 IKEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1ccncc1 13904304 NXAGVGKQFQTDAH-IXTUPJCFSA-N 444.531 5.222 30 1 IKEF CC(=O)/C=C/c1ccc([C@H]2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)cc1 17198242 MBWCXQXITVVBQQ-PRSVDJLGSA-N 434.495 5.714 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc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c1cc(C)c2[nH]c3ccc(OCc4ccccc4)cc3c2c1C 45187903 AXGVKBVNTWIYML-RDRPBHBLSA-N 443.591 6.209 30 1 IKEF N#Cc1cccc(NC(=O)Nc2cccc(OC3CCN(Cc4ccccc4)CC3)c2)c1 45227740 HRCNUEGHELHBLU-UHFFFAOYSA-N 426.520 5.246 30 1 IKEF N#Cc1ccc(CN2CC[C@H](Oc3ccc(NC(=O)c4ccsc4)cc3Cl)C2)cc1 45302957 YAFOWWZUUDPIRR-FQEVSTJZSA-N 437.952 5.179 30 1 IKEF CC1=N[C@@H]2C=CC(Cl)=C[C@@H]2C(c2ccccc2)=C1C(=O)/C=C/c1nc2ccccc2[nH]1 100708278 VQRBIOLKSYLJKQ-FGXJKGHSSA-N 425.919 5.751 30 1 IKEF CC(C)CCCCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100934873 ZSNYZLVSZVSSTQ-FOTFOZEBSA-N 428.613 5.697 30 1 IKEF CC(C)[C@@]12CC[C@]3(C)[C@H]4CC[C@@H]5[C@@]6(C)CCCC(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]13O2 255222742 KJQRFXWWJWEVIX-LJROJTLDSA-N 426.729 8.409 30 1 IKEF C=C(C)[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 255234366 MIMFGBDIMNNWHS-NJZWXGDGSA-N 438.740 8.213 30 1 IKEF CN(C)c1ccc(N=Nc2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)cc1 587195792 NHRYBHSRHRYPMR-UHFFFAOYSA-N 434.425 6.602 30 1 IKEF Cc1ccc2c([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c[nH]c2c1 587351243 ZOJHJPJYNMXXQO-RSXGOPAZSA-N 426.447 5.489 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc(C#N)c3)c2O)N1 587732401 LLNPNHBHILTOJW-MCMMXHMISA-N 437.312 5.456 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)/C(=C(\C)Nc1ccccn1)C(=O)c1ccccc12 962958643 QKSJGEVDCCINFF-LSSFKOLQSA-N 434.543 5.313 30 1 IKEF C=C(C)[C@H]1CC=C(C)CCCC2=C(C1)O[C@]1(CCCC(C)=CC[C@@H](C(=C)C)CC1=O)CC2 1857742345 DMKVPFLNEBAOOV-PVTPYKNESA-N 436.680 8.564 30 1 IKEF C=C1CCC=C(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)C(=O)[C@@H](OC(=O)C=C(C)C)[C@@H]21 2356451558 JRRSUVCGCJXBHH-FDWSARNOSA-N 430.585 5.158 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356683522 XGSLOUPSTWDKAR-JLKUKDNHSA-N 442.640 5.943 30 1 IKEF COc1ccc(NC(=N[C]2SN(C)C(=S)N2c2ccccc2)c2ccccc2)cc1 2356841643 YHHNICXCLYTDTO-UHFFFAOYSA-N 433.582 5.386 30 1 IKEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2[nH]ccc12 36380714 QAGFDTOVQKCZRK-UHFFFAOYSA-N 439.496 5.324 30 3 IKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 36389508 UHBYXZSSQWLZHC-PGAMCGFJSA-N 440.712 7.204 30 3 IKEF Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c1 28477109 ABXKNNGMEKVIBB-HHHXNRCGSA-N 438.633 7.129 30 1 IKEF CCCCCCCC(=O)O[C@@H]1CC[C@H](/C=C/CCO)C[C@H]1OC(=O)CCCCCCC 43100390 OCMVHHORQREAIF-BYHNHANNSA-N 438.649 6.270 30 1 IKEF Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C(=O)O)CC(C)(C)N4)cccc12 71319315 OQQZSNNSAXZWOI-STBIYBPSSA-N 441.478 5.600 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](CC(C)C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 95575283 RTOJCKNSHFUOTQ-BCHFMIIMSA-N 429.560 5.767 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)CC(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176432 HLMSTLMATDHFGP-QHCPKHFHSA-N 446.503 5.256 30 1 IKEF COc1cccc(COc2ccc3cc(C(=O)/C=C/c4ccc(C)cc4)c(=O)oc3c2)c1 96937778 MOOBIOBUGNCMBP-JLHYYAGUSA-N 426.468 5.585 30 1 IKEF CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119285372 WNTCMDLOMSFFPE-KPIBHIBOSA-N 426.685 6.958 30 1 IKEF in-man C=CCc1cccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153482 SDFZTXNRCRXPRT-UHFFFAOYSA-N 441.535 5.971 30 1 IKEF COc1ccc([C@H](C#N)[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1 587698961 WKTWYLPAHKCMJU-ORBZYBPHSA-N 437.740 5.307 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccc(F)cc3)CC2)N1 587733999 MJNYHOIKHMWGHN-XWIYTBAMSA-N 431.324 5.492 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2ccc(C#N)cc2)N1 587735076 OWFUKZCHOCVDRZ-QKFKETGDSA-N 439.303 5.425 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OCC 587800885 HVZVORUEDIMRBN-PEBXRYMYSA-N 448.376 5.738 30 1 IKEF C=C[C@]1(c2ccc(CCCCCC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587816678 ZUCWJVWTDTWYRV-MZNJEOGPSA-N 430.405 6.675 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#Cc3ccccc3)s2)N1 587844922 CPFKDBOWENZOLH-JLCFBVMHSA-N 426.354 5.673 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CSC1CCCC1 587896889 RBZNGXIACYENFO-UHFFFAOYSA-N 432.416 5.880 30 1 IKEF COc1ccc(C[C@@H](c2nc3ccccc3[nH]2)c2nc(-c3ccc(C#N)cc3)cs2)cc1 587921621 LGIKQAXUKOJFOC-NRFANRHFSA-N 436.540 5.941 30 1 IKEF CCOc1cc([C@]2(CC#N)N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc(OCC)c1OCC 962952022 JUAJKVQKVFVDAN-PPHZAIPVSA-N 447.579 5.446 30 1 IKEF CCCCCCCCCCCCC[C@H](O)C1=C[C@@]2(C[C@H]3C[C@@H](C(C)C)[C@H]2C=C3C)OC1=O 2356414146 PPDQGAWTOMWEPM-USOOOWIMSA-N 444.700 7.529 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC(=O)[C@@]34C)[C@@H]12 2356507135 XEMZJOMDKONECD-TYHJAJOLSA-N 438.696 7.412 30 1 IKEF CC(C)[C@H](C)C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356535196 PKESXWKAOMUZDM-NSGQMWSOSA-N 430.673 5.785 30 1 IKEF O=C1/C(=C/c2n[nH]cc2-c2ccc(Cl)cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 5801193 SQTAUNOVHULWLQ-HVUZKSCUSA-N 439.902 5.471 30 1 IKEF CCN1c2ncc(CCc3cccc(N=[N+]=[N-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780557 VJUXOPOSCNTTQJ-UHFFFAOYSA-N 433.903 5.605 30 1 IKEF CCCCCCCCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1 14978558 JKQNYPLMQCCSFE-PPTMTGTBSA-N 443.719 9.806 30 1 IKEF O=C(O)CCC/C=C/C[C@@H]1[C@@H](COCc2ccccc2)[C@@H]2C[C@@]1(C#Cc1ccccc1)CO2 26011737 HNDGLXBLNRTVHT-ABJYMOODSA-N 444.571 5.477 30 1 IKEF CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1 28388525 ZSITWYGPKGRMKP-UHFFFAOYSA-N 447.542 5.030 30 1 IKEF CCCCCCCCCCCCOC(=O)CNC(=O)CCCCCCCCCCC 43273693 JHNAUQLUKSVBKZ-UHFFFAOYSA-N 425.698 7.488 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccn2)cc1 82153234 BRLDBXXYUPMDLY-WBTOJMKCSA-N 427.500 5.574 30 1 IKEF COc1ccc(NC2=C(Br)C(=O)c3cc(CCCC(C)C)ccc3C2=O)cc1 103137993 UCBNOEXAQLADBX-UHFFFAOYSA-N 442.353 5.772 30 1 IKEF COc1ccc([C@H]2Cc3ccccc3[C@@H](C3=C(O)O[C@@](C)(c4ccccc4)CC3=O)C2)cc1 169348305 HZUHMPFCTIWWHP-KNRJGFMHSA-N 440.539 6.183 30 1 IKEF C=C(CCC(C)C)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255254634 OMQDMWPUINGWDM-PGFZVWMDSA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255269346 SWEUJTWPRYKNNX-IMTKGKAVSA-N 442.728 6.996 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(Br)c2)N1 587683710 WVULIHNBCPQXOR-ZMZPIMSZSA-N 438.138 5.042 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@]2(C#N)Cc2ccc(F)cc2)N1 587734551 NZKAGVRNNVEDTO-YKAGIRRDSA-N 431.324 5.393 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c(Cl)c1 587891915 SFHKVTJJUMJBKP-UHFFFAOYSA-N 436.644 5.256 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(Br)c(O)c(C(=O)O)cc2c1 587910960 BMPKGOOGEUWTPI-UHFFFAOYSA-N 431.669 5.068 30 1 IKEF O=C1CCCC2=C1[C@@H](c1cn(-c3ccc(Cl)cc3)nn1)c1c(ccc3ccccc13)O2 1857745300 BVPZNHNGPCVZGW-DEOSSOPVSA-N 427.891 5.605 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCS3)c2ccc(OC)cc21 1857761071 WQBWRNNHSZMURK-UHFFFAOYSA-N 430.658 6.066 30 1 IKEF C=CCOc1cc(CCCCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1 1911574112 UVEKCFUVMFNVED-UHFFFAOYSA-N 443.672 7.152 30 1 IKEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)C1=C[C@](CC(C)C)(OC)NC1=O 2356421055 XLZMSDIJSDSYBH-JNHXHIEESA-N 427.629 5.602 30 1 IKEF C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356480474 FBGUGCFBJJKKCK-WGZFELOISA-N 428.569 5.126 30 1 IKEF CCCC=CC(Br)=C[C@H](O)CCCCCCC=CC#CC#CCCC(=O)O 2356484990 OPRGCPSNLIJMIG-JOCHJYFZSA-N 435.402 5.751 30 1 IKEF CC1=C2C=C[C@]3(C)C(=CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]34C)C2=CC(=O)C1=O 2356593483 LOQUYCNWTOCMPN-QVHXYIOSSA-N 448.603 5.991 30 1 IKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2356754155 KHWWMKHRNJOWOY-HDMJVPBNSA-N 426.729 8.645 30 1 IKEF Cc1cc2nc(-c3ccc(C#N)cc3)c(Cc3cccc(F)c3)n2c(C)c1Br 72139907 GYKNHNFACLKLAB-UHFFFAOYSA-N 434.312 5.982 30 3 IKEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br 13802104 FNJIYBAEJIZIOM-QGZVFWFLSA-N 447.804 5.473 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C)C(C)(C)[C@H]1CC3)C(C)C 44221300 KBHVSNYZPRMDBJ-LAQFPRKNSA-N 438.784 10.000 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CC[C@H]23)C[C@@H](O)C[C@@H]1F 65731626 LRLWXBHFPGSUOX-CMRHXDRGSA-N 442.659 7.158 30 1 IKEF in-vitro CCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2 95582677 HJBSEVASYPFCIL-UHFFFAOYSA-N 438.700 7.191 30 1 IKEF O=C(Oc1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2Cl)cc1)c1ccc([N+](=O)[O-])cc1 101950700 CSTHGXIJLUFNFH-QQTULTPQSA-N 448.818 5.248 30 1 IKEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cc(C(F)(F)F)cc(Cl)c1F 103276888 OPNJMNJLMLMZDZ-NXEZZACHSA-N 441.852 5.691 30 1 IKEF C=CCc1c(-c2ccc(Br)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586985617 WNYWXPUFRBQSJN-UHFFFAOYSA-N 442.312 6.310 30 1 IKEF Fc1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090393 UCGYLZVKRYTYDG-UHFFFAOYSA-N 433.043 5.389 30 1 IKEF N#Cc1cccnc1Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585184 BOCHUDBMVVOOQZ-RCZVLFRGSA-N 436.423 5.154 30 1 IKEF Cc1ccccc1[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587736255 ZLTWOYZPPXYRPP-FYSMJZIKSA-N 435.340 5.594 30 1 IKEF Cc1cc(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(C)c2n1 587886562 LMTFNYJMHSIHGX-UHFFFAOYSA-N 431.750 5.522 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc2cc3cc(Br)sc3cc2s1 587920224 FOOABOMFBDPANK-UHFFFAOYSA-N 433.779 6.940 30 1 IKEF Cc1ccc(C(=O)/C=C/c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc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c1c(Cl)cccc1/N=C(\O)c1ccc(F)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 3021351 OYZMWTXKJCUMFL-OKILXGFUSA-N 438.952 5.090 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 28637930 UPKROLOLJKAWPU-NFNMRRJISA-N 440.712 8.573 30 1 IKEF biogenic CC/C(=N\Oc1cccc(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977194 MTLQYQVNDKGURW-HYARGMPZSA-N 441.258 5.448 30 1 IKEF COc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 43018130 KSWGDPWSHNQZOJ-KGBOAKTNSA-N 430.548 5.688 30 1 IKEF C=C1/C(=C\C=C\[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C2)C[C@@H](C)C[C@@H]1C 70719087 MQKBOWATMHGHDX-JJMZJZKLSA-N 426.729 8.501 30 1 IKEF CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)CCCCCCC 84601955 NYZFADNSXWSJDZ-PPEFQKSUSA-N 427.739 7.382 30 1 IKEF in-vitro CCCCCCCCCCCCC[C@H](O)CCCCC[C@@H](O)CCCCCCCCC 86046418 KBRWMWGJCNOWBX-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic C[C@H](Nc1nc2c(C#CC3CC3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12)C(C)(C)C 89469587 XDVFCQNIWVDULB-HNNXBMFYSA-N 425.536 5.074 30 1 IKEF N#Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1Oc1ccccc1-c1ccccc1 95582589 YUJJRWFLMGZDOR-UHFFFAOYSA-N 426.497 5.818 30 1 IKEF C=CCc1cccc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c12 586916203 WUGFTQWWXBGOLF-XNTDXEJSSA-N 432.520 5.106 30 1 IKEF N#Cc1cc(O)cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1 587191968 VJQLTOBWPPPKRQ-UHFFFAOYSA-N 440.356 5.217 30 1 IKEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)CC2=O 587467090 QHNPCZPHHJQIDB-QFIPXVFZSA-N 437.446 5.107 30 1 IKEF C=CCOc1c(Cl)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587694201 PBILDOXAQBLZQI-MGNBDDOMSA-N 445.159 6.083 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587701220 AOTXYIHJABMNCV-RRAGMBSWSA-N 444.135 5.335 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587708702 ZIBOTQUWBNHKSH-FWOIEVBISA-N 444.135 5.335 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587854757 GTINIWYLBVQBRK-MGNBDDOMSA-N 430.408 5.008 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccc(Br)nc12 587889426 KCSULLBHEWUTEX-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CCCCC1CCC([C@@]2(CC#N)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)CC1 962713239 UBJMWKRNDZIALP-CIVBFJOCSA-N 440.481 5.549 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1 1772572039 MUNYFBPRDPLQFD-AWNIVKPZSA-N 437.370 6.216 30 1 IKEF CCCCCCCCCCCCCCCCCCNc1nc(C)cc(NCCN(C)C)n1 1772578231 GBCCVNUBVHOXMB-UHFFFAOYSA-N 447.756 7.432 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@@]2(O)CCC[C@@H]2CCc2ccccc2)C3)C1 2356374272 RNZLRTYIALPUBY-RVXNSVIFSA-N 444.703 8.206 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356383240 FGCGTKUXPJXKFG-VYTAXERESA-N 442.640 5.799 30 1 IKEF CC(C)=C1CC=C([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@]23C)C(C)(C)[C@H]2CC[C@H]4O2)C1=O 2356395463 PYGRZYXAMLFMOS-LEYDEKFGSA-N 434.664 7.349 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@H]1C(C)(C)CCC[C@]12C 2356417298 XBRFAHRUYQHJIX-WGWKPCJKSA-N 442.728 6.996 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356728983 ZDHPWKIVIBJYNM-VYTHOLKLSA-N 440.712 7.514 30 1 IKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(cc(O)c(Cl)c3O)[C@]23CC(=C(C)C)C[C@@H]13 2356796179 MXYVQGBXMBHBHE-LQGLAIQGSA-N 428.956 6.351 30 1 IKEF C=C(C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356807047 AJBGDPDCIKQPST-QPACXHIWSA-N 430.673 5.496 30 1 IKEF C=CCN(CC=C)c1nc(NCc2ccccc2Cl)nc(Oc2ccc(OC)cc2)n1 82066313 XULCWAGTSZPIFS-UHFFFAOYSA-N 437.931 5.116 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2ccc3[nH]ccc3c2)c1 95575933 UXNDYTBILLMXOH-RUZDIDTESA-N 440.543 5.612 30 1 IKEF CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1c[nH]c2ccccc12 103245769 IFNVQDLRTIRQNZ-MUUNZHRXSA-N 439.534 5.865 30 1 IKEF CC(C)[C@@H]1[C@@H](O)C[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255234580 MITPIWCYKUNMFY-QAXFXLMMSA-N 438.696 6.980 30 1 IKEF Cc1ccc(O[C@H](C)C(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1 472802977 YPBUUTRRKIQKEJ-OAQYLSRUSA-N 431.573 5.900 30 1 IKEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C(F)(F)F)o1 587558930 YILYWDWHXDXYCP-UWJYYQICSA-N 429.350 5.083 30 1 IKEF N#C[C@H](c1ccccc1)[C@@]1(C2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573544 ZNQZQWJEWLBZEW-GNMGOMLTSA-N 425.484 5.590 30 1 IKEF C=C(C)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587597174 PYVVVDXJGKYFSC-JYFHCDHNSA-N 432.472 5.449 30 1 IKEF CCCCCCCC[C@]1(c2ccc(C3OCCO3)s2)NCCc2ccc(F)c(C)c21 962372911 IBOMOXRYHNQEDI-RUZDIDTESA-N 431.617 6.381 30 1 IKEF CCCCCCCC[C@@]1(c2ccccn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962630673 FKCCEMWUKSFDFN-NSOVKSMOSA-N 445.607 5.723 30 1 IKEF CCCC[C@@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197081 XXHPEEZTTGWHOC-RRPNLBNLSA-N 448.532 7.262 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@]5(C4)NCCc4cc(Cl)ccc45)[C@H]3CC[C@@]21C 963392120 XWRNIYKUTPAEPZ-XFGZQFJRSA-N 436.039 5.762 30 1 IKEF COc1ccc2c(c1Br)CCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 1857616393 LSNBEZYNSMPLOD-GXDHUFHOSA-N 447.325 5.086 30 1 IKEF Cc1ccc(-c2nnc(COc3ccccc3/C=N\Nc3nc4ccccc4s3)o2)cc1 1911581762 AZDOROJOTPUHEV-QFEZKATASA-N 441.516 5.680 30 1 IKEF C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@H]1C 2356600445 MDEVBHGFFDDBHC-LESCCJMISA-N 426.685 6.814 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@]1(C)CCn2c(C)nc3ncnc(c32)N1O 2356618982 PZPVZLOTCXXZBE-GPTAENCGSA-N 437.632 6.072 30 1 IKEF CCCCCCCCCCCCCCC=CO[C@@H](CO)CO[P@](=O)(O)OCCN 2356839438 LULXDGNUFGVYDS-NRFANRHFSA-N 437.558 5.061 30 1 IKEF N#CC(CCCNCC(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 29406465 OAQWDUFCJXLXTH-UHFFFAOYSA-N 430.595 6.698 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 34801254 BFTLGLGNLAVSON-ZGKOGFQCSA-N 444.704 5.943 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@](C)(CC[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]2C1 85913187 IFVLEXPVJXHCAY-ZNSSVTMTSA-N 440.712 7.348 30 1 IKEF in-man N#Cc1cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2cc1C(F)(F)F 586997026 AHASUSYCKXPPQK-UPHRSURJSA-N 436.187 5.115 30 1 IKEF COc1ccc(-c2nnc(-c3ccc4nc([C@H](C)Oc5ccc(C#N)cc5)[nH]c4c3)o2)cc1 587192169 WCFJAFQAAMULOO-HNNXBMFYSA-N 437.459 5.300 30 1 IKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587335976 PPVKSGBOTXRLNA-NNTRXQOJSA-N 445.465 5.804 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587695372 NIUFXRWPMSTGGR-YHRQMHJJSA-N 428.132 5.778 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@]12C(Cl)=C(Nc1ccccc1)C(=O)c1ccccc12 963243000 QYEPRGBFKHHBEE-VKGTZQKMSA-N 442.990 6.346 30 1 IKEF FC(F)(F)c1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)cc1 1857550856 YNPJUDOGHKZVIK-CCVNUDIWSA-N 435.405 6.317 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCC(=O)O)=C2c1ccccc1 1857654944 CJONZXATGVVAEE-HFASVGIHSA-N 430.588 6.740 30 1 IKEF COc1ccc([C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857656294 MINBBKWEUIHJBK-FCHUYYIVSA-N 432.321 5.358 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(C(C)=O)=C(c4ccccc4)C[C@H]32)C1 2356550520 WAVPHEOFLPWMCI-KBAPNFDQSA-N 432.604 6.534 30 1 IKEF N#CCCN(CCC#N)c1ccc(C(/N=N/c2ccc(Cl)cc2)=N\c2ccccc2)cc1 5582777 RRGAASHOMFXTJU-SPFCSTBZSA-N 440.938 6.836 30 1 IKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccccc1C(F)(F)F 13558020 DOBAMTNAGGMTSB-LJQANCHMSA-N 433.407 5.422 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O 15212495 COKUCRXLRIRZQM-MWTRTKDXSA-N 438.520 5.610 30 1 IKEF biogenic,in-vitro C=CCOc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1 26280948 GLFNUCXUQUABQY-UHFFFAOYSA-N 436.577 5.138 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O 29403368 LMTPGROHJVJZQF-YBBHNSORSA-N 448.600 5.509 30 1 IKEF CCCCCCCCCCCCCC(=O)Oc1c(OC)cc2ccnc3ccn(C)c1c23 42887840 HALVWHJMODNIMQ-UHFFFAOYSA-N 438.612 7.342 30 1 IKEF CCCC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CCCC 73140915 WNMBTBBARNRLKB-BIFPGVLTSA-N 427.589 6.106 30 1 IKEF Cc1nc2c(Oc3cc(Cl)cc(C#N)c3)c(Cl)ccc2n1Cc1n[nH]c2ncccc12 73220529 DOZYEMHHUBHJLI-UHFFFAOYSA-N 449.301 5.635 30 1 IKEF CCCC/C=C\CCCCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O 198402640 UTDDXZOYFWRGBB-SREVYHEPSA-N 446.672 8.380 30 1 IKEF Cc1cc(Br)cc(C)c1Nc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1 222076229 KPCBNEXKDJOQRK-UHFFFAOYSA-N 429.709 5.263 30 1 IKEF COc1cc2c3c(c1)O[C@](Cc1ccc(C#N)cc1)(c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587418270 BWQGIBLABWAXNJ-SQJMNOBHSA-N 449.428 5.471 30 1 IKEF COc1cccc(OCc2ccc(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2)c1 587781168 RCFSZRVRNWGRQT-UHFFFAOYSA-N 434.293 5.452 30 1 IKEF COc1cc(C#N)cc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)c1 1857570981 NSBKVFJUTPVWFP-UHFFFAOYSA-N 426.516 5.610 30 1 IKEF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1Br 1911581819 HPIMFYMYLWAHOL-FOCLMDBBSA-N 428.329 6.869 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](C[C@H](C)CO)C[C@@]23C)[C@H]1Cc1c(O)c(C)c(C)oc1=O 2356327549 CYSPQTZOJNHPSJ-JVVVTARQSA-N 444.612 5.070 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356421917 YXYBPDUPPKSWRM-JEBXEDTKSA-N 428.701 6.750 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356727440 OBPSJJZSNBBGAY-IQVXBQIDSA-N 440.756 8.415 30 1 IKEF C=C(CCC(=C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356775033 GMDDVZLQGXLMTM-FVWWSSMKSA-N 436.724 8.543 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H](C(C)=CCCC(C)C)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356784248 NUJQBRDVEPPTHP-NYVLMVABSA-N 440.712 8.595 30 1 IKEF C=C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(C)=C/CC/C(C)=C/CO 13412219 AUDADELPAKYMJB-WVEORMEDSA-N 426.729 9.433 30 1 IKEF biogenic,in-vitro C=C/C(C)=C1\C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@H](C)CCCC)CC[C@@H]2C(=O)O 26402828 HUKHRFOKRJDBAD-QEKZRYRMSA-N 428.569 5.573 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29486601 QPTWRYOQVNBAPE-MMCJIGKGSA-N 430.673 5.951 30 1 IKEF CCCCCC/C=C/CC(=O)N[C@H](CCC(=O)O)CSc1ccc2ccccc2c1 43411482 PLKZQOUEMBHADV-VQKOGROQSA-N 427.610 6.198 30 1 IKEF Oc1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3ccccc3)c(C(F)(F)F)nn12 66123002 ZZSDFQAUONCPRJ-UHFFFAOYSA-N 427.279 5.344 30 1 IKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)C1 82154779 DWTMYMZNTIBJOM-WOZUAGRISA-N 445.611 5.148 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 85823480 FELCJAPFJOPHSD-GLDRGLGUSA-N 440.712 7.204 30 1 IKEF 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CCCCCCCCCCCCCCCCCCCCCCCCCOC[C@@H](O)CO 85809456 DMTCXVVOISAOIM-NDEPHWFRSA-N 442.769 8.348 30 1 IKEF biogenic CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1 95582759 BAHASMDTWYTHCO-UHFFFAOYSA-N 430.658 6.003 30 1 IKEF CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1O 95913358 MQPMNFVAMNKAHK-JIPXPUAJSA-N 444.612 5.899 30 1 IKEF biogenic,in-vitro COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 101665105 NEQLEJMXGSDOED-DJFRZAPWSA-N 429.563 5.201 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]6O[C@]65C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 166902185 USNZDQHBJGRYRN-XXMGFNPASA-N 426.729 8.409 30 1 IKEF C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O 169334684 UAHZWYSHSHABFU-MRFBVKMPSA-N 441.008 5.259 30 1 IKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 199409878 IOTHCFRVPUDWOE-JFAXBSQRSA-N 440.712 8.739 30 1 IKEF 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5.927 30 1 IKEF Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(Oc2cc(Cl)ccc2Cl)n1 72103897 GLILDDSVRDHLPG-UHFFFAOYSA-N 430.335 6.860 30 1 IKEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 82152761 SEFASMBLMSRTNQ-FPHDLJRASA-N 432.472 5.190 30 1 IKEF C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccc(N(C)C)cc1 100703379 DOUGOQQHAYASKW-GOSISDBHSA-N 436.581 5.376 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118936885 HUNLTIZKNQDZEI-UTHCHZMISA-N 426.729 8.025 30 1 IKEF endogenous,in-man CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937174 XWLHFTUCQDCSTJ-YWOUJOPYSA-N 444.700 6.175 30 1 IKEF endogenous,in-man CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)C1 138145841 XMNAPEWXZUEFBD-RLTHKSDDSA-N 438.608 5.171 30 1 IKEF N#C[C@H]1C(=O)N[C@H](/C=C/c2ccc(-c3ccc(Cl)cc3)o2)N(c2ccccc2)C1=S 169720396 DMCDPFUYYONCMD-MMTLXRNNSA-N 433.920 5.043 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC 238740814 GDGWSWFOGZJCMQ-FPCALVHFSA-N 440.753 8.470 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255276536 WKGZULGVHKNPMH-BFQOSYJKSA-N 426.729 8.335 30 1 IKEF Cc1ccc(-n2ccnc2SCc2nc3cc(C#N)cc(Br)c3[nH]2)c(C)c1 586966225 KBLXUBJFHNLQIH-UHFFFAOYSA-N 438.354 5.292 30 1 IKEF COc1cccc([C@@]2([C@H](CC#N)c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501305 BYXHZVBLSXONMY-GGXMVOPNSA-N 437.539 6.132 30 1 IKEF COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587569570 GRZRVNCVOIEPHQ-LSYYVWMOSA-N 449.462 5.642 30 1 IKEF C=C1[C@H]2CCC3=C(CC[C@@]4(C)[C@H]3C(=O)C[C@@H]4[C@H](C)CC[C@H](CC)C(C)C)[C@@]2(C)CC[C@H]1O 2356419439 SRPXWUUCXMMCIM-XBGFMRPZSA-N 440.712 7.514 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356442133 PPCNQVKTHHQNLT-RTGRKVQESA-N 432.689 5.576 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)[C@@H](C)CC 2356585754 AWNJVVRFWCINLP-TZRBDJFESA-N 426.729 8.191 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@H]([C@H]3CC[C@H]4[C@@H]5CC=C6CC=CC(=O)[C@]6(C)[C@H]5CC[C@]34C)O[C@@]1(C)C2 2356660841 OCMDYXHJUPRDJO-FYDQWDAHSA-N 436.592 5.330 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1/C=C/c1ccccn1)c1ccc(C#N)cc1 13554089 MASXKDVYFMKYRW-ZPIZUECNSA-N 431.499 5.035 30 1 IKEF C/C(=N\OC1CCCCC1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)C(F)(F)F 28976971 UPDFRTIFNQNAFU-AUEPDCJTSA-N 432.386 5.040 30 1 IKEF CCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1 43300443 BNPQKXRSBXDAKD-QPPBQGQZSA-N 444.524 5.238 30 1 IKEF CCCCCCCCN1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1 49785029 NZNXJWONJIQVDN-UHFFFAOYSA-N 431.599 7.332 30 1 IKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82154756 XZRQQWJNPZUGPK-RTBURBONSA-N 431.584 5.411 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2C1 85913193 IFVLEXPVJXHCAY-BVSGDLGJSA-N 440.712 7.348 30 1 IKEF in-man CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC 96932783 MCFNRJPIBPMXNZ-UHFFFAOYSA-N 447.794 6.510 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@]4(C)CC[C@@H](C(=C)C)[C@H]4CC[C@]32C)[C@]1(C)CCC(=O)O 257546066 STWHPCOPDBFRNW-DQEICOOMSA-N 440.712 8.285 30 1 IKEF endogenous,in-man CC[C@H](CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 299804926 RBDMVPLHNUYCLZ-GNPMDRNGSA-N 441.700 7.673 30 1 IKEF CC(C)Cn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21 473134394 BVQNPMVQIXQMKD-WXUKJITCSA-N 426.564 5.994 30 1 IKEF C=CCc1cccc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c12 586916193 WUGFTQWWXBGOLF-GDNBJRDFSA-N 432.520 5.106 30 1 IKEF O=C(c1cccs1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629754 GJKVGZOVSIFZAB-UHFFFAOYSA-N 447.734 6.542 30 1 IKEF C=C[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587678286 JAXHTLRRNAUWNN-BBATYDOGSA-N 425.139 5.315 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587733837 PPZDGHBWOLNWSW-UPCLLVRISA-N 435.340 5.594 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@H](CC(C)C)CC(=O)/C2=C\Nc2cc(C)on2)N1 962952631 VKVXCPPWYBEIMF-JYXWBHQVSA-N 446.595 5.605 30 1 IKEF CO[C@]1(C)/C=C/C(=O)/C(CO)=C\C[C@](C)(CCC=C(C)C)/C=C/[C@H]1OC(=O)C=C(C)C 1772619323 NXJXSPNAEVBEKC-XELSELLRSA-N 430.585 5.026 30 1 IKEF C=C(C)[C@@H]1CC[C@]23O[C@]2(CC[C@]2(C)[C@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@]23C)[C@@]1(C)O 2356523303 MOSMFUDZBAPMRN-BDSZAZRQSA-N 428.613 5.346 30 1 IKEF C[C@H](C=O)CCCCC[C@@H](CCCC1(C=CC(=O)O)CCCC1)Cc1ccc(O)cc1 2356610359 IKIWPRMRWPISCL-GOTSBHOMSA-N 428.613 6.708 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCO 2356756652 ZLXAXDHVXCLBHB-UHFFFAOYSA-N 436.809 10.697 30 1 IKEF C=C1CC[C@]2(C(C)=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@@H]2C1 2356773575 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Cc1ccccc1CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101383122 IRCWZGVXWBZGSV-BBGPXAFTSA-N 449.591 5.422 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 205185405 FIGYUEFAFCOSDX-RADYJZIYSA-N 430.673 5.929 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255202869 CORAIUAXWDSGOB-NNXRPAGUSA-N 428.657 6.620 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255252238 OESLKRXCBRUCJZ-WHJYZRNRSA-N 442.728 6.996 30 1 IKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OCC 587802421 RQSDZFRCOAUWSQ-FPTDNZKUSA-N 448.376 5.738 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CCCCCC3 587887018 ZXVQZVRHFBVCKE-UHFFFAOYSA-N 439.386 5.844 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(CNC(=O)OC(C)(C)C)[nH]2)cc1 587906593 MYRYDBOSXFBXCK-UHFFFAOYSA-N 437.927 5.163 30 1 IKEF COc1ccc(-c2cccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c2C)c(OC)c1 587928977 IRSNIFBDRLAUPL-UHFFFAOYSA-N 448.320 5.857 30 1 IKEF N#CCCn1cc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c(-c2ccc(F)cc2)n1 962998658 OKFRUFYTXMECEK-VWLOTQADSA-N 443.551 5.207 30 1 IKEF COCCSC1=C(C)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc2C1=O 963112386 PHZYYNMODZXRFY-QFIPXVFZSA-N 434.388 5.233 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(c1cccc(C#N)c1)c1ccc(C2OCCO2)s1 963230829 AYQULHQNVLKEJC-XHCCPWGMSA-N 444.600 5.614 30 1 IKEF CN[C@@H]1CCCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)C1 1772626730 VSPGQOGFDOTFRN-GOSISDBHSA-N 449.480 5.233 30 1 IKEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc3ccccc3c1)=CCC[C@@]1(C)O[C@@H]21 1857549271 BVBJZCDONVINER-YXVGFDTHSA-N 444.527 5.152 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C[C@H](O)C(C)=CCC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356339612 QXSVGYIHTCMMOA-KCTLCADRSA-N 444.744 7.840 30 1 IKEF CCCCCCCCC=CC1=C2CCCN2[C@@H](C)C(C=CCCCCCCCC)=C1C 2356816543 DCISKKOEAOBSMR-MHZLTWQESA-N 425.745 9.669 30 1 IKEF CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1OCC 8437399 NDPSNAZQZWDYAU-HSZRJFAPSA-N 437.580 6.298 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C(F)(F)F)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492440 DHBWMCQAVWJVMD-XNXCBWKESA-N 434.498 5.346 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F 71341371 KAYILIDZNSBIOB-NSHDSACASA-N 432.316 5.820 30 1 IKEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1Cl 96176613 FVCJZIWHMTXWBY-IBGZPJMESA-N 438.936 5.589 30 1 IKEF Cc1ccc(Sc2c(/C=N/OCc3ccc(Cl)nc3)c(C)nn2-c2ccccc2)cc1 103206360 MQIRVTDPBZNNCZ-JFLMPSFJSA-N 448.979 6.239 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253636936 XEEOFGDMYYXUMT-GELRRJCVSA-N 425.613 5.012 30 1 IKEF CC(=O)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257378140 AMXGJXIRRJIMHZ-UEOBDKOOSA-N 428.701 7.204 30 1 IKEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)nc2ccccc12 587892046 WXNGIJMMROHUIX-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(N)c(N)cc2[nH]1 587959666 NAQVOYNKDZFGQR-MDZDMXLPSA-N 440.720 8.478 30 1 IKEF CC[C@]1(c2ccc(Br)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193154 KYERNPNSBLNBBU-RPBOFIJWSA-N 431.377 6.226 30 1 IKEF N#Cc1c(-c2cccc3ccccc23)cc(-c2cc3c(ccc4ccccc43)oc2=O)nc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c2ccc(O)cc2)C[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)C1 2356552777 BSKGJESYXYEJPI-RRPNLBNLSA-N 428.484 5.379 30 1 IKEF COc1ccc(/N=N/c2c(-c3c(OC)cc4occc4c3OC)nc(O)c(C#N)c2C)cc1 18268120 WTYFXSZSYDBQKZ-BYYHNAKLSA-N 444.447 5.822 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OC(C)(C)C)C[C@@H](O)C[C@@H]1O 40564935 GVGPJSIZUOXPOQ-LNHLHWTQSA-N 444.656 5.885 30 1 IKEF C=CC(C)(C)c1cc2c(cc1O)O[C@@H](c1cc(O)c(O)c(CC=C(C)C)c1C/C=C\C)CC2 103204643 NLNQDTROZOOKGR-DYELONKMSA-N 448.603 6.961 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118933922 GJRHBVPNSJKQGM-KHYDDCDASA-N 429.645 6.008 30 1 IKEF C=C[C@@H](OCOCC[Si](C)(C)C)[C@@H](CC)O[C@@H](CCCOC(=O)C(C)(C)C)OC 195478173 UYGOGFNAGUHIQD-AQNXPRMDSA-N 432.674 5.007 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 257557813 USHMBEFGKMCIBD-XGFCEEITSA-N 426.641 5.577 30 1 IKEF endogenous,in-man O=C(c1ccc(F)cc1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626289 SGEZCZRUFXBJRX-UHFFFAOYSA-N 425.250 6.513 30 1 IKEF Cc1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12 587645039 IDKBUVJFPDAAPV-UHFFFAOYSA-N 444.200 5.945 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2cccc([N+](=O)[O-])c12 587646529 FBJQROCGEISDAW-GOSISDBHSA-N 427.545 5.150 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccc(Cl)cc1)N2C 653721792 YNMMIXXWCBSETH-QHCPKHFHSA-N 429.992 5.979 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC[C@]2(C#N)Cc1ccc(F)cc1 963193856 LZHRKDMKYCERKB-MPFGFTFXSA-N 435.546 6.081 30 1 IKEF N#CC[C@]1(c2cc(F)cc(F)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833518 WNSXLOFCOXEVER-AREMUKBSSA-N 429.470 5.328 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)/C=C/c1ccc(O)c(OC)c1 1772589284 DTVFDQUQYMTSGF-CUSRYYJFSA-N 443.672 7.568 30 1 IKEF C=C(C)C(=O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@]3(C)CC[C@@]2(C)C1 2356419049 FQXDAAPLCNFRBB-ZHPYRAHXSA-N 440.712 7.946 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356483550 OVNLBUJGQPXGOJ-FGUFNYQESA-N 438.696 6.980 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@]23C)[C@@]1(C)CCC(=O)O 2356486582 XRIHZHOYMJHOPT-CWQMLEHSSA-N 440.712 8.595 30 1 IKEF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356662489 RYMHLKHGLSCOPD-OPIMGMCSSA-N 428.657 5.561 30 1 IKEF C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@@]12C=O 2356676210 PLHCCRHQUKTWNO-VPRVGWNGSA-N 442.728 7.428 30 1 IKEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2cccc(C#N)c2)[C@H]1c1cn(C)c2ccccc12 4793517 HXLQNRMTWCPFQH-JWQCQUIFSA-N 434.499 5.249 30 1 IKEF N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(Br)cc2)nc1O 13920099 MTDHJTKCWYVKGD-UHFFFAOYSA-N 430.099 5.518 30 1 IKEF Cc1ccc(CCN2C(=O)c3ccccc3[C@@H]2/C(O)=N/CCCN2[C@@H](C)CCC[C@H]2C)cc1 20686996 DDABBRAFYDWQIP-TVZXLZGTSA-N 447.623 5.344 30 1 IKEF CCCC/C(C)=C\C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)oc1=O 28398194 SPQDIDVJAZFBRL-CTKRPGCRSA-N 431.529 5.364 30 1 IKEF Cc1cc(SC2=C(O)O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1O 29307987 OHYPFBLPNVOASU-VWLOTQADSA-N 442.577 5.904 30 1 IKEF O=C(Nc1c(Cl)cc(Cl)cc1Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574373 XXAFTHYQTAFDAI-UHFFFAOYSA-N 442.492 6.259 30 1 IKEF biogenic CCCC[C@@H](CC)CNC(=O)[C@@H](CCSC)Nc1nc(-c2ccc(C#N)cc2)cs1 82195175 RCBBZODSUBFKIX-YLJYHZDGSA-N 444.670 5.548 30 1 IKEF CC[C@@H](C)NC(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 105185211 BHLDASUGMBCYPQ-OIZYGDNVSA-N 431.584 5.026 30 1 IKEF N#Cc1ccc2nc(NC3CC3)c(N3CCC([C@@H](F)c4cc(F)ccc4F)CC3)nc2c1 144301576 VUOVMJXZUQQKMR-JOCHJYFZSA-N 437.469 5.281 30 1 IKEF N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2 169310439 ZDEMAYQXILUXCI-QHHAFSJGSA-N 446.978 6.059 30 1 IKEF Cc1ccc(/C=N/Nc2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)[nH]2)cc1 169352765 MRRKAYXPMPIXET-CVKSISIWSA-N 437.528 5.468 30 1 IKEF CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccccc3)N[C@H](c3ccccc3)[C@H]2C)n1 253679325 TVOVQGIWHXSTQL-QUVPTTMPSA-N 448.592 5.129 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 261499714 UVFOCYGYACXLAY-IIQKEXIVSA-N 426.685 7.412 30 1 IKEF endogenous,in-man C=CCc1cccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587193731 FOHHFUQZABRKSS-UHFFFAOYSA-N 437.543 5.715 30 1 IKEF N#CC[C@]1(c2ccc(-c3ccccc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572744 WPJRTBVMQBELFZ-LBNVMWSVSA-N 433.463 5.830 30 1 IKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CC(=O)c3c2ccc2c3ccc3ccccc32)N1 962945692 JROGBRRAQXBNHH-WWOZWPLTSA-N 428.535 6.395 30 1 IKEF C/C=C1/[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772576739 QGQGHSVMXNQHNS-UESWEDANSA-N 441.619 6.574 30 1 IKEF Cn1ccc2c(-c3ccc(SCCC4CCNCC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772618080 BLWGZJAFKMYMTH-UHFFFAOYSA-N 445.514 5.008 30 1 IKEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857623166 MXZYUFNILISKBC-PRZIMVISSA-N 440.502 5.198 30 1 IKEF CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12 2356322000 NLWFAEGYIXBBFY-VROWINMBSA-N 442.684 7.139 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@]3(O)C(=O)[C@@]4(C)CC[C@@H](O)C[C@]45O[C@H]5[C@H]3CC[C@]12C 2356377900 ORJCVBFQWXNRJY-YFVITTKSSA-N 446.672 5.140 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](C2(c3ccccc3)CCCC2)[C@@H](CC(=O)O)C1 2356625383 LIXRZMGSQIXCSD-GTNKKZTPSA-N 436.680 8.479 30 1 IKEF CC1=C2C[C@@]34CC[C@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@@]12C=C[C@H]4[N@]3C[C@@]31CCC2 2356699138 FAMWEEBXPYVVEC-GTOTXBMQSA-N 441.703 7.430 30 1 IKEF N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(C2CCCC2)C(=O)c2ccccc2S3)cc1 8608099 IODOXPCYEZTYAJ-UHFFFAOYSA-N 439.540 5.865 30 1 IKEF aggregator N#Cc1ccc(OCc2ccc3ncoc3c2)cc1O[C@H](C(=O)O)c1ccccc1Cl 13558065 RCVFWMIUKHASCX-QFIPXVFZSA-N 434.835 5.137 30 1 IKEF COC1=Cc2c(occ(-c3ccc4c(c3)OCO4)c2=O)C(CC=C(C)C)(CC=C(C)C)C1=O 15263952 JKFYHNPGNCGTJT-UHFFFAOYSA-N 448.515 5.556 30 1 IKEF biogenic,in-vitro C[C@H]1[C@H](C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 29544412 TWHPXTKPYPWOTN-KCOLPDASSA-N 438.696 7.412 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc(C(=O)OC)c1C 43693058 WTYDAJUOBWXNMM-VAWYXSNFSA-N 429.645 7.758 30 1 IKEF CSC(=Nc1ccc(Cl)cc1)N[C@@H]1CC(C)(C)Oc2ccc(Br)cc21 45350557 OGHCBZKOQBPPOU-MRXNPFEDSA-N 439.806 6.345 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 49745131 ZBNPKSZFWFSSQK-RUEXPLNMSA-N 430.717 7.236 30 1 IKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cnc4ccccc4c3)c2O)O1 95586120 BQPFAINRYNSKTG-LNMUWQJVSA-N 425.528 6.747 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 257793699 ZQIULKXWJGSFAC-UEGYYYCOSA-N 436.680 6.902 30 1 IKEF endogenous,in-man C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)c21 587030338 CZLYYRAMFMCUAQ-LBPRGKRZSA-N 426.467 6.412 30 1 IKEF Fc1cccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1C(F)(F)F 587098006 ODRXPIANCXRIHH-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333403 GGIZLKMGHXEQNW-XDIPAPSNSA-N 441.502 6.127 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(Cl)cc1Br 587895301 CJAYQVDAGRMUMF-UHFFFAOYSA-N 437.573 5.181 30 1 IKEF CCCCCCCCc1cc(C#Cc2cc(Cl)ccc2OC)sc1Br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c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(F)c1 198626297 LHMAJVWSJBGAGX-UHFFFAOYSA-N 444.550 5.114 30 3 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 13336999 XTQQLVJPORCMAK-KKBKZUANSA-N 430.585 5.206 30 1 IKEF in-man CCCCCCCNC(=O)Nc1c(F)cc(F)cc1CCc1ccc(CC(C)(C)C)cc1 14243184 XWWXRQIQZOTQGF-UHFFFAOYSA-N 444.610 7.431 30 1 IKEF investigational O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2[nH]ccc21 28817983 MRODKNNDHGVQSG-UHFFFAOYSA-N 432.353 6.497 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](CC)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 35259679 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C=C[C@@H](C)[C@@](O)(CC)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356760165 GHMPNBBWVSQEHT-FXDUNGBCSA-N 428.701 6.916 30 1 IKEF C#CC=CCCCCCCCCCCC=C[C@@H](O)C#CCCCCCCCC[C@H](O)C#C 2356795661 MIFKGQLHVZYZOP-LOYHVIPDSA-N 438.696 7.112 30 1 IKEF C=CCSc1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc(OC)cc1 13581363 UOAKECPKXROSDO-UHFFFAOYSA-N 430.525 6.326 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\COC(C)=O)[C@@H](COC(C)=O)OC(C)=O 29398765 JBGPFGGWRXAJQC-KQELRXIMSA-N 448.600 5.160 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C/C=C(\C)[C@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 35259336 WWFTURKYNBLKQQ-UDEUFLGDSA-N 426.729 8.886 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@@H](Cn1ccnc1)NC(C)=O 43706454 GQKLMFHVJYYVPS-AREMUKBSSA-N 435.697 6.666 30 1 IKEF CC[C@@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccc(C#N)cc2)n1 82159524 JKKZVLVPTLOGBJ-LJQANCHMSA-N 427.552 5.196 30 1 IKEF C/C(O)=N\c1ccc([C@H]2Nc3ccccc3N=C3C[C@@H](c4ccc(C)cc4)CC(O)=C32)cc1 103932781 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440.603 6.647 30 1 IKEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(Cl)cc1Cl 1857557185 PICFHPCNFZMXIX-LSHDLFTRSA-N 446.388 5.855 30 1 IKEF N#Cc1c(C(F)(F)F)cc(NCc2ccco2)n2c1nc1cc(Cl)c(Cl)cc12 1857566575 NQPRDTNENNRERF-UHFFFAOYSA-N 425.197 5.890 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@H]1CC3 2356314013 WWTBBRMTEFBUND-SJAZKSMDSA-N 428.701 7.348 30 1 IKEF C[C@H](C=O)CCCCC[C@H](CCC[C@@H](C=CC(=O)O)CCCO)Cc1ccc(O)cc1 2356368304 JPVGRIIONABACJ-YTFSRNRJSA-N 432.601 5.536 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c(C(=O)C=Cc2ccc(OC)cc2O)c1O 2356570439 IWBRSPMLMDHTNP-SFHVURJKSA-N 438.520 5.505 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356579448 CORAIUAXWDSGOB-GKOQMCRBSA-N 428.657 6.620 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)COC(=O)c1ccccc1 2356620417 RSZHYTMCURJIHZ-QBRNEFFTSA-N 434.576 5.561 30 1 IKEF 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1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccccc2)cc1 103203174 PXOCTAUOYXLDRJ-KCQNBEDUSA-N 428.484 5.322 30 1 IKEF CC(=O)[C@@]1(OC(=O)c2ccccc2)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118921666 SKQWLCMHNUDRPW-BDPSOKNUSA-N 434.576 5.703 30 1 IKEF CCC(=O)OCC(=O)[C@]1(C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C 118933992 IYRCKWKZCNZKJU-ABSLYRSKSA-N 430.560 5.161 30 1 IKEF COc1ccc(C(=O)/C=C/c2cn(CC=C(C)C)c3ccccc23)c2c1C=CC(C)(C)O2 169311460 ZNKBHTPPGZMEFH-ZRDIBKRKSA-N 427.544 6.696 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]45C[C@]35CC[C@]12C 255260483 QCGMIFBWAQSUQY-IRBNCGOCSA-N 426.729 8.025 30 1 IKEF Cc1csc(SCc2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)n1 587020889 ZSGLSADUPKUNTI-UHFFFAOYSA-N 430.480 6.178 30 1 IKEF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587109321 MARDRAVZPFOGCN-UHFFFAOYSA-N 442.237 5.985 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2ccc(F)c(Cl)c12 587630946 FLHDLGNFIDMMLP-SFHVURJKSA-N 434.983 6.034 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)c([N+](=O)[O-])cc1Cl 587899871 FMRGEDXIVGMEJZ-UHFFFAOYSA-N 428.271 5.889 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(F)cc(F)c2[nH]1 587959608 MMDYSKGVWFNWEX-KTKRTIGZSA-N 446.670 9.591 30 1 IKEF COc1ccc2c(c1)[C@](CC#N)(c1c([N+](=O)[O-])cccc1C(F)(F)F)N(C(C)C)CC2 962086794 CXVSPIULXHFDHJ-OAQYLSRUSA-N 433.430 5.046 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccc(OCc2ccccn2)c1 963193087 KBICEHFWFPCWNL-VMPREFPWSA-N 431.539 5.873 30 1 IKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cccc5c4oc4ccccc45)cc23)cc1 1772621042 OJNSNDZRCNBHTJ-UHFFFAOYSA-N 426.479 7.006 30 1 IKEF C[C@@H]1CC[C@]2(O)CC[C@]3(C)[C@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4C[C@@H]4O[C@@]43[C@H]2[C@@H]1C 2356414665 MYJSQNXNKSUPEM-XHIYJXJSSA-N 444.700 5.961 30 1 IKEF C=C(CC[C@@](C)(O)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356744511 NPINYZPYWQAICW-DQSZAKRFSA-N 428.657 5.849 30 1 IKEF C=C(C)[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CC 2356759984 OMOFMBKCGAUFRR-JOCLQLPASA-N 426.685 6.692 30 1 IKEF CC(C)c1ccccc1SC1=C(O)O[C@@](CCCCC(=O)O)(c2ccccc2)CC1=O 27766410 QGEJQIVGLDSEAL-RUZDIDTESA-N 440.561 6.159 30 1 IKEF CC(C)c1ccc2c(CCC/C=N/N=C(\S)Nc3ccccc3)cc(C(=O)O)c-2cc1 29408438 DFYBUEQWLPDVMB-CVKSISIWSA-N 433.577 6.319 30 1 IKEF CCCCCCCCCC[C@]1(C)SC(=O)[C@](C/C=C(/C)CCC=C(C)C)(CCC)C1=O 43482168 HHBUBCQHJLJXFF-KARTTYQLSA-N 448.757 8.988 30 1 IKEF CCC(CC)(Cc1ccccc1)NC(=O)[C@@H](CC(C)C)Nc1ccc(C#N)c2ccccc12 45210853 FWKXHBGICJIDQQ-HHHXNRCGSA-N 441.619 6.456 30 1 IKEF Cc1ccsc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Br)cc1 64503608 UCWDLLAEPCJIQQ-UDWIEESQSA-N 447.394 7.115 30 1 IKEF C=CCN(CC=C)c1nc(N[C@@H](C)CCc2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067179 KYNPCEKIOUXLFN-FQEVSTJZSA-N 445.567 5.284 30 1 IKEF C=C1CC[C@@]2(C)[C@@H](O)C[C@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 85917626 IOPDFSGGBHSXSV-MWNMTIDHSA-N 442.728 6.996 30 1 IKEF in-man CCCCCCCCCCCCCCCCO[P@@]1(=O)CCCC(C(=O)OC)=C(C)O1 95572838 QMCPDNBHYPGXNA-PMERELPUSA-N 444.593 7.935 30 1 IKEF O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCCCC2)cc1N1CCCCC1 103237263 PCLUMQAJKBQXFS-ITYLOYPMSA-N 441.579 5.140 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118915293 HUNLTIZKNQDZEI-GZUQOVQPSA-N 426.729 8.025 30 1 IKEF in-vitro C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 257459968 JYDNKGUBLIKNAM-RROPCSHZSA-N 440.712 7.205 30 1 IKEF COc1ccc(C#Cc2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1 299828374 UZEJMIJJMYBAFR-UHFFFAOYSA-N 437.992 6.212 30 1 IKEF N#Cc1cc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2cc1C(F)(F)F 586921188 FQMSQAAFBOERAD-UHFFFAOYSA-N 441.434 5.094 30 1 IKEF CCOC(=O)c1c(-c2ccc(F)c(C)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626500 VSQOPPCRONBGMU-UHFFFAOYSA-N 433.323 6.497 30 1 IKEF Cc1ccc(COc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587882205 PEODBRQXZVNJQZ-UHFFFAOYSA-N 438.354 5.591 30 1 IKEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(COc2ccc(C(C)=O)cc2F)c1 587916459 MFLMRGCOMSZSML-UHFFFAOYSA-N 438.882 5.678 30 1 IKEF COc1ccc(-c2nc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cs2)cc1 963192943 QWKIDJBFVOUZFE-IZZNHLLZSA-N 437.568 6.031 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccco1)c1ccc(CCN)s1 963193203 RSPNHLSJJJIAEO-RPLLCQBOSA-N 439.584 5.257 30 1 IKEF CCCC[C@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197084 XXHPEEZTTGWHOC-SVBPBHIXSA-N 448.532 7.262 30 1 IKEF C=CCc1ccc(OC(=O)CCCCCCCCCCCCCCCCC)c(OC)c1 1857745621 SUUFXPORFMKQDO-UHFFFAOYSA-N 430.673 8.591 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC=C(C)CCC=C(C)CC[C@@H]1OC1(C)C 2356340805 YOXYJGZFQYXPHZ-JQZLSKBLSA-N 442.728 8.167 30 1 IKEF C=C1[C@H]2[C@H](C=O)[C@@]3(O)[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]34)[C@]2(C)CC[C@H]1O 2356443853 AYOKVOHXEHGCDW-XIRHILNJSA-N 444.700 6.031 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356559776 NJBMGUDGYKNMIJ-KEVQWWJSSA-N 430.673 5.496 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356712012 KFZWTDMJABGTQG-DBDGCMKWSA-N 426.641 5.625 30 1 IKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CC[C@]1(C)OC(C)(C)C=CC1=O 2356786459 ASJBJQPHKJXXTN-MHZLTWQESA-N 440.580 5.577 30 1 IKEF CON(CCCCCC#CCCCCCCCCCc1cccnc1)[C@@H]1CCNC(=O)C1 2356799920 PLKBWOGECUBUDV-AREMUKBSSA-N 441.660 5.451 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25989229 QPTWRYOQVNBAPE-PCJQCONFSA-N 430.673 5.951 30 1 IKEF C=CCN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3[C@@H](C)C[C@@H]12 27301649 UKZQKDJVXGRIRE-AANGQZNBSA-N 441.744 7.731 30 1 IKEF CCCCCCCN[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 36330987 CLXFVMFIGPNKDW-SANMLTNESA-N 437.672 7.356 30 1 IKEF COc1ccc(COc2ccc(CCC(=O)/C=C/CCc3cccnc3)cc2OC)cc1 71331533 UZRXDIPLXCVNBL-XBXARRHUSA-N 431.532 5.369 30 1 IKEF N#Cc1ccc2c(c1)CCN(CCCSc1ccnc3cc(C(F)(F)F)ccc13)CC2 84739669 SUQGRLYTURRZGH-UHFFFAOYSA-N 441.522 5.708 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC 86046430 AURUSSOGYWEKTO-UHFFFAOYSA-N 436.765 9.917 30 1 IKEF endogenous,in-man CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(=O)C(C)C)c3c2OC(C)(C)C=C3)cc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c2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 299849107 XEKRTOWRQBAVBA-NNHSHPQXSA-N 442.559 6.648 30 1 IKEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(Cl)cc2)c1 299860032 GITQYBQQLVYLAK-UHFFFAOYSA-N 443.912 5.042 30 1 IKEF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)n1-c1ccc(Br)cc1 587638856 RMSNYEJXTOSAHO-UHFFFAOYSA-N 434.293 5.575 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(C#N)(c3ccccc3F)CC2)N1 587727297 NPGRYSJSLNBLQL-XWIYTBAMSA-N 431.324 5.492 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)cc(Cl)c1Cl 587875012 MLHAYLNJIQUFFB-UHFFFAOYSA-N 435.565 5.858 30 1 IKEF CCCCCCCCC[N+](C)(C)CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1 1857537210 FMYRBNLFNHIOJL-WUKNDPDISA-O 441.661 6.410 30 1 IKEF Fc1cccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4cccc(F)c4)cc3)cc2)c1 1857555728 NUBWJTGZTKRMED-YAGSLNJISA-N 426.470 6.524 30 1 IKEF C=C1C[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2[C@H](C)[C@@H]1C 2356329090 SEMDMGSTKZEUNY-IAANVTFESA-N 442.728 6.853 30 1 IKEF C=C(C)[C@H]1CCC(C)=CCC[C@@]23C(=O)O[C@H]1[C@@H]2[C@@]12C=C(CCC=C(C)CCC=C(C)C1)[C@H]3O2 2356748157 ZIJCUJGIUKESJO-LVEMECQLSA-N 448.647 7.161 30 1 IKEF CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/C4CCCCC4)CC3)cc12 13553515 LREJXAOHTJMTLI-HSZRJFAPSA-N 436.669 5.512 30 1 IKEF COc1cccc(-c2cc(Cl)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559159 XLJZOXQSQVYZNS-SANMLTNESA-N 443.934 5.927 30 1 IKEF Oc1c(Br)cc(/C=N/Oc2cccc(C(F)(F)F)c2)cc1Br 13611064 YKGCZLGARRCNGF-IFRROFPPSA-N 439.025 5.349 30 1 IKEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@@H](c1ccccc1)c1ccncc1 13904298 NXAGVGKQFQTDAH-XHXFFDMNSA-N 444.531 5.222 30 1 IKEF CCCCCCCCCCCCCC[C@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC 14087790 LPQCXGFQNAHQFU-NRFANRHFSA-N 435.649 7.378 30 1 IKEF CCCCN1C2=CC=C(Cl)C[C@@H]2C(=O)C2=C1C[C@@H](c1ccc(C(F)(F)F)cc1)CC2=O 27090128 AFCXQLRBKIGVGI-QAPCUYQASA-N 449.900 6.117 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@@H](C)C(=C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 28638108 KAKDSTYYULDNHW-MHISZOMXSA-N 440.712 8.285 30 1 IKEF CC(=O)N1c2cccc(C)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40875892 JIWBVMQQHFHXEA-QHCPKHFHSA-N 443.374 6.465 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1COCS(=O)(=O)N1C 58591270 BTKCTQUDPJZLTI-YRBAHSOBSA-N 445.666 5.185 30 1 IKEF CCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc(C#N)cc2)n1 82158822 KAMQRTWJGBPPIE-UHFFFAOYSA-N 427.552 5.278 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](C)c1ccc(O)c(OC)c1 84704024 PDSONJCLOSGFGI-RGPPVUSESA-N 431.661 7.616 30 1 IKEF O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCCC3)n1 96272610 OFCDJHMBCOAWLY-DIBXZPPDSA-N 428.517 5.599 30 1 IKEF C=C(C)[C@H]1CC[C@@H]([C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC4)[C@H]1O 255287930 ZWERNHOIIKQJCO-WBQUUXFCSA-N 440.712 7.060 30 1 IKEF COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CC(=O)O)cc1F 587625238 CYGLZAYHMNQVEV-UHFFFAOYSA-N 435.295 5.647 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587764218 CGCHJLBGRWBOLV-HJPURHCSSA-N 442.376 5.270 30 1 IKEF C=CCOc1c(CC=C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587802281 RCLUPQKFNZPVIT-FPTDNZKUSA-N 446.360 5.514 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(-c2ccncc2)[nH]c2ccccc12 587889167 SUJJAIZCRDMEMB-UHFFFAOYSA-N 434.326 5.247 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccc(C(F)(F)F)cc12 587892037 WNKHENLKWQBDMX-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(SCc2ccccc2)c1 587897152 SJBKCHLVUSIZRY-UHFFFAOYSA-N 441.383 5.391 30 1 IKEF CCOC(=O)c1c(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cn2ccccc12 587906360 BQKCIDBBDPEJTC-UHFFFAOYSA-N 429.903 5.845 30 1 IKEF CCn1c2ccc(Br)cc2c2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587909319 SMQGWKLXDPDSML-UHFFFAOYSA-N 438.752 6.639 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccc(C)cc3OC)[nH]c2cc1Br 587925755 PHWJHQRLLYAWKF-UHFFFAOYSA-N 445.401 7.049 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(NC[C@H]2CCCO2)nc(Nc2ccc(C#N)cc2)c1 653687088 MCSBJCJGTVAMEK-JOCHJYFZSA-N 439.519 5.569 30 1 IKEF COc1cccc(/C=C2\CC(C(C)C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl 653737434 XAGTXLCDOKWMSG-AYKLPDECSA-N 445.386 7.113 30 1 IKEF CCCCCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cccc(O)c1 653867730 FFMLDSYERKQXHF-DEOSSOPVSA-N 435.564 6.055 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccn2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963240185 YFXHCHAGGNYXSV-SHQCIBLASA-N 431.580 5.613 30 1 IKEF CN1CCc2c(Br)cccc2[C@]12CCCC[C@H](B1OC(C)(C)C(C)(C)O1)C2 963269280 HPZVLHYHKULSCX-KSFYIVLOSA-N 434.227 5.559 30 1 IKEF O=C1C=C(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C(=O)c2ccccc21 1772616204 BRIPZVHSOGRRBX-UHFFFAOYSA-N 429.519 6.356 30 1 IKEF C[C@H](CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857620841 QBLPLSGSWCDHJC-LLVKDONJSA-N 432.389 5.963 30 1 IKEF C=C[C@@](C)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356432205 STSLTUPSISMGGR-YJSQRPAZSA-N 426.729 8.191 30 1 IKEF CC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@H](C)CCC4)C[C@@H]2CCC[C@@H](C)[C@@]2(C)C1 2356473128 UGDVDUDNGSZKIS-FXRQNXKRSA-N 434.620 7.948 30 1 IKEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@H]1CCc1ccoc1 2356516666 FRQRGMRGVSQGGG-NMTPKXJVSA-N 428.569 5.652 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@]12C 2356756995 KHZDIXMPQGZNSK-KQSXEGFZSA-N 426.729 8.025 30 1 IKEF CC(C)(Cc1ccccc1C#N)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242616 JGIUOLFFELZEED-OBPSJMCYSA-N 434.536 5.063 30 1 IKEF CCCCCCCCn1nnc(CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 36349880 PUGVRUPEJJLDPB-UHFFFAOYSA-N 435.638 5.222 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1N[C@H]2c1c(F)cccc1Cl 43025241 ADQKSEQIPVZSDL-FQEVSTJZSA-N 438.852 6.720 30 1 IKEF CCCCCCCCCN1CCc2c([nH]c3ccc(CC)cc23)[C@@H]1c1cccc(OC)c1 71294895 AYRPLCXYSDUDRM-LJAQVGFWSA-N 432.652 7.437 30 1 IKEF CC[C@@H]1/C(=N/NC(=S)Nc2ccccc2)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 71330998 BOTSKRBYFGKITI-KQGMIZRTSA-N 429.589 6.258 30 1 IKEF C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1 95584838 RTXUCZCQTDIGRM-UHFFFAOYSA-N 446.573 6.645 30 1 IKEF C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C1O 136672468 SEHZNEFMBPPMQP-WRXUSKHFSA-N 444.612 5.915 30 1 IKEF O=C(NC[C@H](CC1(C(F)(F)F)CC1)c1ccc(C(F)(F)F)nc1)c1ccccc1F 217366826 HEGZFTCBVCIZMB-ZDUSSCGKSA-N 434.355 5.486 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C\S(C)(=O)=O)[nH]c2cc1Br 586923830 XJWXMLJQNUVBJH-LUAWRHEFSA-N 429.380 5.080 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1Br 587025718 NHNXHTZJGJIVGV-CMDGGOBGSA-N 433.415 7.297 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587480658 FQNJZDFBUNYGRJ-AMGIVPHBSA-N 435.564 5.929 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(Oc2ccc(F)cc2)c1 587896807 ZBIHLBBFMHNEME-UHFFFAOYSA-N 442.317 5.830 30 1 IKEF CCOC(=O)c1[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1Br 587911076 HEAUEKKYDSDOLO-UHFFFAOYSA-N 432.701 5.169 30 1 IKEF CCCCCCCC/C=C/C1=C(OCc2ccccc2)C(=O)N(Cc2ccc(OC)cc2)C1 653805748 DEKDMOIAYMBIFH-DTQAZKPQSA-N 447.619 6.815 30 1 IKEF N#CC[C@@]1(c2cccc3ccccc23)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962632498 LGNOHUDMDSRWIM-YZNIXAGQSA-N 429.567 5.744 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@H]1C 2356444141 MRGMMQWYCIJEHI-XEIMIGBNSA-N 426.509 5.185 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 5480730 MHAVMNJPXLZEIG-RVWRPQLWSA-N 438.696 7.412 30 1 IKEF CCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142609 WLYVFAOLHPVBSD-QFIPXVFZSA-N 449.555 5.258 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@H](CSCC[N+](C)(C)C)OC 43226764 LCTPQFUBZKQNDU-RUZDIDTESA-N 432.779 6.939 30 1 IKEF CCCCCCCCCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)cnc1N 66112063 CRUUAIAUIYUEDP-UHFFFAOYSA-N 431.668 8.500 30 1 IKEF COCc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176608 DOJKSNINMWIEHG-HSZRJFAPSA-N 447.556 5.687 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1 103203167 PGRRJCLQFKKVGQ-IPEPUNFFSA-N 446.474 5.461 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 136450767 REJPMTZFOIEIOY-AOSYPBHNSA-N 426.685 7.412 30 1 IKEF CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 169337898 UWLMYWJXJWLKFV-UHFFFAOYSA-N 429.540 9.051 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@@H](O)CCC2CCCCC2)[C@]13C(=O)O 169373339 LQUKWTCDEQXJKA-FFGLEBOOSA-N 442.640 5.632 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C 195247516 XSKSYGFCCOCDBL-IWOLYKEMSA-N 442.688 5.719 30 1 IKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCC2CC2)c(C)c1 299821516 FRIAISPJEUICFF-UHFFFAOYSA-N 426.520 5.554 30 1 IKEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4o3)CC1)CC2 473133105 XJOHLZSYHLEVQN-OGAOHHHESA-N 427.548 5.041 30 1 IKEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587428560 KATKCNMTFYITTP-AZSVPQILSA-N 425.484 5.044 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2ccncc12 587888054 HCXQIAIKQPVBMA-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c2ncccc12 587891583 KSKXQPRBYQECAU-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(F)c1Cl 587891624 CPZJBUZRFNYQNJ-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF N#Cc1cccc([C@]2(CCc3cc(F)cc(Cl)c3)NCCc3nc4ccccn4c32)c1 962983580 LMEPIQPVAOAKJD-VWLOTQADSA-N 430.914 5.021 30 1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCn1c(=O)n(C)c2ncnc(N)c21 2356436097 ALKCILAUEYWKPP-XMERXJNXSA-N 437.632 5.238 30 1 IKEF CC(C)=CCCC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](O)CC[C@]12C 2356633452 YSFGMSKQXKVXAR-RHUVXYLUSA-N 438.696 7.744 30 1 IKEF C=C(C)[C@@H](C)CC=C(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356635433 ZCOFHRIQUCMETF-YPBAAZDJSA-N 438.740 8.335 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356717886 YEENKMFQSITLJI-CZWZEREHSA-N 442.728 8.206 30 1 IKEF COc1cc(C(=O)C=Cc2cc(O)ccc2O)c(O)c2c1O[C@@](C)(CCC=C(C)C)C=C2 2356771326 VSHVGAUGDJWOFM-SANMLTNESA-N 436.504 5.619 30 1 IKEF C=C[C@H](C(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H](C)C=C 36383033 JNHNOQWDDZBIAK-PXDATVDWSA-N 442.625 5.029 30 3 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 6036473 IXHACUTUTOCSJE-HWTFXIFRSA-N 440.756 8.415 30 1 IKEF biogenic C=CC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CC/C=C\C 33954070 DOTTUEYUTNVWMJ-VWXAKXJJSA-N 438.740 9.982 30 1 IKEF in-vitro C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)SCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791728 KGKMGJWJMWAPLE-MWQBTWHKSA-N 448.713 5.800 30 1 IKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccccc2)cc1 103539977 CICQKSOSMFNVCL-RYJBYELZSA-N 431.532 5.742 30 1 IKEF CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)[O-] 169720135 PMYYIXYOXRQKDF-UHFFFAOYSA-N 435.564 5.394 30 1 IKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)N(C)c1ccccc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c1cc2nc(-c3ccc(C)cc3F)[nH]c2cc1Br 587146778 WCZILPHRWUASRX-UHFFFAOYSA-N 433.365 7.179 30 1 IKEF C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332610 LZIJPRBRQUYHFG-OZWPHOJSSA-N 439.845 5.749 30 1 IKEF C[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569553 GOAHGQCGGGCCPF-NAKRPHOHSA-N 433.463 5.808 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(C)(C)C)c2c1 587641617 NPHGPBBXMOOJSN-JTQLQIEISA-N 425.388 7.200 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587692953 IKBPHBOMELKGRT-RVQCWIKKSA-N 431.132 5.453 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587742464 RNNUDHMSRHRWHN-MCMMXHMISA-N 441.300 5.255 30 1 IKEF CCCCCCCCNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587866457 JVXJQXNLOMXBTA-UHFFFAOYSA-N 427.536 6.051 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(F)c1Cl 587892951 PYJINKIFKQLJTA-UHFFFAOYSA-N 438.635 5.515 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(C(=O)O)cc2)s1 587897419 CDSNGDKFMXDIQD-UHFFFAOYSA-N 444.339 5.131 30 1 IKEF Cc1nc(Sc2ccccc2Cl)c(C#N)cc1[C@@]1(C)NCCc2ccc(F)c(C)c21 962303221 VQKDJNCRXIZICF-XMMPIXPASA-N 437.971 5.923 30 1 IKEF CCC#C[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962678716 RWDSHYNCTXSBRA-QHCPKHFHSA-N 431.454 5.050 30 1 IKEF CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(C(F)(F)F)c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c1ccc2nc3ccc(/C(O)=N\CCCCCc4cccnc4)cn3c(=O)c2c1 29556604 HZJYZCBTYJYBTL-UHFFFAOYSA-N 428.536 5.084 30 1 IKEF CCCCCCCCCC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 49777534 MIEAEXDOVNYXAR-UKILVPOCSA-N 444.524 5.238 30 1 IKEF CC1=N/C(=N/N=C(\C)c2nc(-c3ccccc3)[nH]c2C)S/C1=N\Nc1ccc(Cl)cc1 71342059 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COc1cccc2c3c(cnc12)CCN[C@@]3(CCc1ccc(F)cc1)c1ccccc1C#N 963030825 FMRXLRSFVWOTDO-NDEPHWFRSA-N 437.518 5.276 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CC#N)c1ccccc1Oc1ccc(Cl)cc1 963632723 GWHOPJNLUXYHCL-MRDQGFSESA-N 448.950 5.841 30 1 IKEF CCN1/C(=C/C2=C(NC)/C(=C/c3sc4ccccc4[n+]3CC)C2=O)Sc2ccccc21 1772599936 ZINBGOAVOUKUBV-UHFFFAOYSA-O 446.621 5.122 30 1 IKEF CCCCCCC=CC[C@H](CC)CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356357675 TYAMTDZTJVXNPN-RRPNLBNLSA-N 440.712 9.093 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@]4(C[C@H]5C[C@H]([C@H](C)CCC=C(C)C)[C@H]4C=C5C)[C@H]3C[C@@H]12 2356452085 DDCXFQXXQUYLQV-XSNWTWMWSA-N 436.680 7.656 30 1 IKEF Cc1cccc(Cl)c1N=CN1c2ccccc2-n2cccc2[C@@H]1CCc1ccccc1 263590243 CIWBBLVJSCLPCB-SANMLTNESA-N 425.963 7.293 30 3 IKEF CCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1 43411810 CUXDBIAUDYSSLI-UVRKOZNKSA-N 434.617 5.676 30 1 IKEF C=C(c1ccccc1)[C@@]12C[C@H](OC(C)=O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1 71296789 QULCFEHAJUKZHR-LXQNXJGFSA-N 428.616 7.856 30 1 IKEF 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CC(C)[C@@](O)(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)CO 2356449550 PWVIORKNJDXPGA-AWDOKJFQSA-N 426.641 5.482 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356657272 AENJXYQUUKMTKX-NOBKAHCSSA-N 426.685 7.124 30 1 IKEF CC(=CCc1cc(O)cc(C)c1O)CC(=O)C[C@]1(C)CCC[C@]1(C)C(=O)C[C@@H]1OC1(C)C 2356722721 OITWJWWSAALUIJ-MSLLRLGPSA-N 442.596 5.577 30 1 IKEF CCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1 28656311 XBZPZCSZHYZEBC-UHFFFAOYSA-N 431.503 5.128 30 1 IKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 40165484 GFGANDKVOKQAGH-WKYRUEGDSA-N 426.685 7.268 30 1 IKEF in-vitro C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 72101612 NRIPBLDMZSXCSA-NEPJUHHUSA-N 425.426 5.371 30 1 IKEF Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(Oc2cc(Cl)ccc2Cl)n1 72182081 OBPBRPPIEQUGCQ-LJQANCHMSA-N 428.319 5.902 30 1 IKEF CCCCN(Cc1ccccc1)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066951 UMSRUMZOLCBZRI-LJQANCHMSA-N 446.555 5.193 30 1 IKEF C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95586612 MJKWWKZMIZQQKV-JOCHJYFZSA-N 441.619 5.491 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OCC)c(OC)c1 104072574 XRNBJIMOSCZKHT-JOCHJYFZSA-N 425.525 5.267 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 137673453 ASVPJZYKMFULLZ-BSNUKIIJSA-N 430.673 5.498 30 1 IKEF CCCCCCCCOC(=O)S[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139302306 UGDIYEOAHSMLCV-IBGZPJMESA-N 429.413 7.162 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2cccs2)[C@@H]1C/C=C1\C=COC1=O 169346718 MABCRUTZPXPTMV-LQAKZLRUSA-N 442.577 5.042 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CC)[C@@]2(C)COC(=O)CC)[C@@H]1CCc1ccoc1 299862727 NSQWRIDWLBIYET-KWLALQDESA-N 430.585 5.876 30 1 IKEF C=CCc1cccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c12 586967713 DKKJCMWMDITJTH-UHFFFAOYSA-N 436.968 5.603 30 1 IKEF N#C[C@H](F)[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549450 QABMVZCXFSVHSE-JQVVWYNYSA-N 443.352 5.130 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCOc1c2ccc(Cl)c1Cl 963198420 UZOHZUKEHOWWPB-JYFHCDHNSA-N 449.381 6.533 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCCSC)C1=O 1772631759 MTMZQPWKOHTIQB-CMEURUHUSA-N 431.642 5.366 30 1 IKEF CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)Cn5ccnc5)[C@@]4(C)CC[C@@H]32)C1 1772638279 NSGNKGZSYGIIOT-ZTFSMFBVSA-N 436.596 5.273 30 1 IKEF N#Cc1ccc(NC(=S)N2CCN(C(=O)CC3CCCCC3)C[C@@H]2c2ccccc2)cc1 1857615005 HIFHYIOTKDDFNU-XMMPIXPASA-N 446.620 5.111 30 1 IKEF C#CCN[C@@H]1CCc2c(OCCc3cccc(NC(=O)c4ccc(Cl)cc4)c3)cccc21 1857643979 FRIUBBKJDOTFNB-RUZDIDTESA-N 444.962 5.424 30 1 IKEF C[C@@H]1[C@@H]([C@@H]2OC(=O)[C@H](C)[C@@H]2C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356387833 JCDWJZKYFNMRNW-ONJUYHFASA-N 438.608 5.122 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC(=O)C(C)=CCC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356484322 QBPAGOGQMILMOB-GRNOUAFFSA-N 442.728 8.048 30 1 IKEF C=CC[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O 13602224 DFUJSIYYSMCNEG-TXNIMPHESA-N 426.729 8.191 30 1 IKEF CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1 28822608 SUZMIXFXCJNFFN-JCMHNJIXSA-N 434.574 6.220 30 1 IKEF COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5c(C#N)cccc45)C3)nc2c1 28951169 KAGSPAMVFIKNMJ-SFTDATJTSA-N 439.563 5.038 30 1 IKEF Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCCCC3)cc1 34806702 NRDKULOSJFFUDD-UHFFFAOYSA-N 443.494 5.727 30 1 IKEF CCCCCCCCOc1ccc2c(c1)c1c(COC)c(C(=O)OCC)ncc1n2C 43278974 IGQFEMRJEXYUPV-UHFFFAOYSA-N 426.557 5.789 30 1 IKEF CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 66098107 NQJAMQWCJPPKIO-UHFFFAOYSA-N 437.675 6.365 30 1 IKEF FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccc(Br)cc1 71333428 GWVXXMRFRCIIHI-OYKKKHCWSA-N 429.627 5.292 30 1 IKEF Cc1ccccc1S[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 95598165 UZWMXNMSLSHUDJ-DEOSSOPVSA-N 431.469 5.628 30 1 IKEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H]1SCCS[C@H]1CC3)CC2 101103232 DDGNZGCNNSGECT-JTLGAQIJSA-N 440.634 5.258 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 169302526 VILOPBRRJWNSPN-KGYDXREGSA-N 427.545 5.128 30 1 IKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(Cl)[S@@](=O)Cc1ccccc1 253663194 FFJAYSJIZTUQMU-GDDMWIPDSA-N 443.052 6.178 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 256427868 KPJORADNAXEBEZ-DRWYVUDLSA-N 426.729 8.479 30 1 IKEF endogenous,in-man O=C(c1ccccc1)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910645 SBSKHNXENVHQDP-SANMLTNESA-N 430.548 5.443 30 1 IKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(Br)c(F)c(F)c3[nH]2)c(F)c1F 587135066 RKVZWXGQBSBBLC-OWOJBTEDSA-N 425.101 5.470 30 1 IKEF COc1ccc(-c2ccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c(F)c2)c(F)c1 587149046 OQSDARVTFNMZKV-UHFFFAOYSA-N 440.247 5.818 30 1 IKEF C[C@]1([C@H](C#N)c2c(Cl)cccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544157 MAWAHFOYCQUROE-HCVAFPHWSA-N 440.282 5.727 30 1 IKEF Cc1ccc([C@]2(CC#N)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1Cl 963817823 QIFCAIWNTNUGCM-MHZLTWQESA-N 441.962 6.012 30 1 IKEF N#Cc1c(C(F)(F)F)cc(Nc2ccccc2OC(F)(F)F)n2c1nc1ccccc12 1857573238 JABUZQXRDQNPBV-UHFFFAOYSA-N 436.315 6.020 30 1 IKEF CC(=O)/C=C/C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 1857589381 FVTATMKLLGHXAR-FVINUGJUSA-N 440.668 6.447 30 1 IKEF C=C1C[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2[C@@H](C)[C@H]1C 2356329091 SEMDMGSTKZEUNY-NMAXAQDFSA-N 442.728 6.853 30 1 IKEF CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1cccc(C#N)c1 2356366634 NFSKIVLSTIHGFR-RDGATRHJSA-N 435.612 6.697 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@]4(C[C@H]5C[C@H]([C@H](C)CCC=C(C)C)[C@H]4C=C5C)[C@@H]3C[C@@H]12 2356452082 DDCXFQXXQUYLQV-MSCRBIBXSA-N 436.680 7.656 30 1 IKEF CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356535195 PKESXWKAOMUZDM-JJBZQSPVSA-N 430.673 5.785 30 1 IKEF C[C@H](CC=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C 2356569801 SBWOSFBOAAMLIS-GJUBFYAOSA-N 440.756 8.703 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@@H]4[C@@H]3CC[C@H]2C1=O 2356653836 QSIASPXMKRQPDR-JPGFDHAZSA-N 438.656 5.271 30 1 IKEF N#Cc1cccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c1 13983602 HOOFWCZPNQEDQT-UHFFFAOYSA-N 431.586 5.217 30 1 IKEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](CC(=O)C1c2ccccc2Oc2ccccc21)CC(C)C 29394836 PVMWSZVJMMCSTO-UXHICEINSA-N 435.564 5.276 30 1 IKEF O=C(O)c1ccc(/N=C(C(=N\c2ccc(C(=O)O)cc2)\c2ccccc2)/c2ccccc2)cc1 31900060 VDYSSHCFGBQRJW-ZUSIYWPSSA-N 448.478 6.025 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 33831524 BIADSXOKHZFLSN-RMCJHQKMSA-N 428.745 8.869 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCc1ccccc1C1S[C@@H](C(=O)O)[C@H](C(=O)O)S1 36189954 BDUWLAJHXQHPPO-WOJBJXKFSA-N 438.655 6.535 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)P(=O)(OC)OC 42920063 NWAHBXXFKYONJN-QFIPXVFZSA-N 435.586 6.168 30 1 IKEF C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1ccnc1 66101561 GSSRHUQSZRAIFE-IJJWJZOASA-N 436.726 5.786 30 1 IKEF C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccc(C)cc21 84707911 IQIXCOVSIMNUKQ-AREMUKBSSA-N 439.559 5.718 30 1 IKEF C[C@@H](CS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 95574453 JQUPAGPZNSFDNI-VEMGOHLESA-N 429.541 5.873 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 104084978 BPUNZIAZSLZSGT-SJQDLUOESA-N 443.590 5.510 30 1 IKEF C=C([C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CC 118938641 OERZNDZNQUPHIT-DKTRTLQBSA-N 426.729 8.191 30 1 IKEF Cc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 143602882 VAAREBZGADBNBX-UHFFFAOYSA-N 438.575 5.853 30 1 IKEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@]4(C(=O)c5ccccc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endogenous,in-man Nc1ccc(Oc2ccc3nc(CCCCCC#CCO[C@@H]4CCCCO4)[nH]c3c2)cc1 586909090 FDPFJRMLTJIXDJ-SANMLTNESA-N 433.552 5.587 30 1 IKEF O=C(c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)C(F)(F)C(F)(F)F 587645237 LTRPWGAPTUTLOH-UHFFFAOYSA-N 426.166 5.111 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#CC(=O)c2ccccc2)(c2ccccc2)N1 587815716 PASXWDODMKEIQP-GKVSMKOHSA-N 448.335 5.252 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3cn[nH]c3cc2[nH]1 587965744 WGPNDIAFONIJEL-IMFOHGGOSA-N 432.612 6.376 30 1 IKEF CN(/N=C/c1ccc(C(F)(F)F)cc1C(=O)O)c1nc(-c2ccccc2Cl)cs1 1772623349 PGJUGUOMFIJGPV-PGGKNCGUSA-N 439.846 5.651 30 1 IKEF C=C(CC[C@H](CC)C(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 2356484071 IFYRIBWUCBXOPI-KQBAELBMSA-N 426.685 7.124 30 1 IKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356491932 UKMCCFHULJHJNS-OHGARUQASA-N 426.685 6.980 30 1 IKEF C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356527692 HCUKNXBLSIDEJS-KCVAEHIMSA-N 438.740 8.623 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1Cc1c(C)ccc2c1C(=O)C(O)=C(C)C2=O 2356593019 UTTDRYQLKRWJQS-SMABIVBASA-N 436.548 5.612 30 1 IKEF C[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1C[C@@H]1C 2356600446 MDEVBHGFFDDBHC-OVIAURFOSA-N 426.685 6.814 30 1 IKEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(COC(=O)c4ccccc4)[C@@H](O)CC[C@@]23C)O1 2356755146 KHVBEAMYEJGGHW-YSFZQHGYSA-N 426.597 5.551 30 1 IKEF CCCCCCCCCCCCNC(=O)CC[C@@H](C)OC(=O)OCCCCCCCC 43523545 UDHRCKTWALINTR-XMMPIXPASA-N 441.697 7.706 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 58583566 NQMOWNCSEHPLNR-ROUWMTJPSA-N 441.744 6.964 30 1 IKEF CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O)C(=O)O 84154546 LFQUGWZUSHDCOE-XKACVPJNSA-N 438.608 7.002 30 1 IKEF biogenic,in-vitro Cc1csc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 95585690 GVMDPIVLIPGNQA-UHFFFAOYSA-N 447.541 5.583 30 1 IKEF CC1(C)CC[C@]2(C=O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777634 STHRNDDZYFUIDO-QPYQYMOUSA-N 440.712 7.348 30 1 IKEF endogenous,in-man O=C1CCCCCCCCCC[C@@]2(CCCO1)N=N/C(=N/c1ccc(Cl)cc1)S2 103216770 NWVUTMRYYOEJHX-KEPZKYLNSA-N 436.021 7.461 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s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c1ccc(-c2ccccc2)cc1 299861225 HXCJLKABZGNIFW-LPPUWEFUSA-N 427.588 6.058 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cccc(C#N)c3)c2O)N1 587730540 FPXRDAXSCAZHLG-WHEQGISXSA-N 437.312 5.456 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(F)c2[nH]1 587961149 RURZLNTVBLXYNG-MDZDMXLPSA-N 428.680 9.452 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(=N)N)cc2[nH]1 587965809 YNGSINXJNIJQHM-MASYSSOZSA-N 434.628 5.784 30 1 IKEF CCCCCCC[C@@]1(c2ccnc(Cl)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962629634 HZSBNQWYWHZNDU-IQGLISFBSA-N 431.020 6.233 30 1 IKEF O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3CCC[C@@H]3CCCC[C@H]32)cc1 1857551368 YGQJVBDEUZWGOV-LAUBAEHRSA-N 432.486 5.726 30 1 IKEF C=C1CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 2356752405 MKMUDYNDORLZBX-KKCVQVKFSA-N 426.597 5.500 30 1 IKEF COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4ccccc4c2)C=CC3=O)c1CO 2356785413 AEMNHTNVPAVWHT-UHFFFAOYSA-N 445.518 6.470 30 1 IKEF CCC(=O)OCC(=O)[C@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@@]21C 58577413 IYRCKWKZCNZKJU-KDHJCZNFSA-N 430.560 5.161 30 1 IKEF Cc1ccc([C@@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1 73351259 YHRSHYPEMSYDSM-OAQYLSRUSA-N 444.332 5.171 30 1 IKEF O=C1C(Sc2ccc(F)c(F)c2)=C(Sc2ccc(F)c(F)c2)C(=O)c2ncncc21 82157934 ZIIJUHYKWQFWMR-UHFFFAOYSA-N 448.422 5.208 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC 86050727 YLQMTWQFHUFYEG-WUFINQPMSA-N 426.770 9.110 30 1 IKEF endogenous,in-man CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CC(C)(C)C)[C@@]13C(=O)O 101499868 NSIPDSLYJASLBA-WNWNAFDHSA-N 444.612 5.281 30 1 IKEF COc1ccccc1/N=C1/N=N[C@@]2(CCCCCCCCCCC(=O)NCCC2)S1 103202290 JYCUHIBRGGVOBC-IDSLFWRKSA-N 430.618 6.389 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C\C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 103545823 XTQQLVJPORCMAK-HYCJQDORSA-N 430.585 5.206 30 1 IKEF biogenic,in-vitro CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1OC 103866825 ZFNRFWYBQTUKGZ-QUJHSJSKSA-N 437.923 5.724 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 104076717 XQLRVMIEVXUAFL-QLHLOZDPSA-N 431.488 5.180 30 1 IKEF C=C1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C 238756006 WIKDHZXWZZDMQX-FXAPBEHZSA-N 440.712 6.917 30 1 IKEF C=C(/C=C\[C@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 255234921 MKNJPGLHIWWFOQ-YLIDDBOVSA-N 438.696 7.902 30 1 IKEF N#CC[C@@]1(c2ccccc2OC(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558604 XMLQRZQOFGSSSW-UGKGYDQZSA-N 441.361 5.062 30 1 IKEF N#Cc1ccc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568991 GWCJNXOEQJDANW-SHQCIBLASA-N 437.426 5.308 30 1 IKEF CCCCCCCCCc1[nH]c2ccc([C@@H](C)CC)cc2c1C(=O)N[C@H]1CCOC1=O 587641001 DCLUEANTHXZXHR-MBSDFSHPSA-N 426.601 6.020 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C#N)c2c(F)cccc2Cl)N1 587721068 OKNJXIGADBYGCT-WLCUFGOBSA-N 425.704 5.437 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(COCc2ccccc2)cc1 587883347 HOCYRRHMBUNDCY-UHFFFAOYSA-N 438.354 5.421 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)[nH]c(-c2ccc(Cl)cc2)c1C#N 587914561 JMQCMKFMBSPETN-UHFFFAOYSA-N 435.232 6.287 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(Cl)cc2[nH]1 587957250 JFICHUIGAMPRPK-MDZDMXLPSA-N 445.135 9.967 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@H](C)CCC(=O)O)[nH]c2cc1Br 587961667 VVJQBMRQMCYAAW-OAHLLOKOSA-N 439.394 6.108 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O 2356325253 NWWFNBWEOSOPAK-GHQHPRHTSA-N 426.641 5.769 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356378715 UPKROLOLJKAWPU-JWRMXYETSA-N 440.712 8.573 30 1 IKEF C[C@@H]1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C 2356631080 OQAIRDOMBKASNS-FUZZBUQISA-N 440.712 7.636 30 1 IKEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C(C)=CC)CC[C@@H]2[C@@H](OC(=O)C=C(C)CC)C1=O 2356650752 QHZDVWIQIIDNDG-OBQNRCTPSA-N 430.585 5.350 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](CC(C)(C)C)C2)[C@]13C(=O)O 28008786 RQGVBAXAGFGLBI-LFDSGELCSA-N 441.612 5.492 30 1 IKEF COc1ccc(-c2cc(C#N)c(OCc3ccccc3)nc2-c2ccc(N(C)C)cc2)cc1 28134496 KJSPMPXCPWQOIL-UHFFFAOYSA-N 435.527 5.941 30 1 IKEF Cc1cc(N2CCCCC2)nc2ccc(/N=C(\O)CC/C(O)=N/Cc3cccs3)cc12 34858202 DPLGHKVAQSCXIT-UHFFFAOYSA-N 436.581 6.120 30 1 IKEF Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C(C)C)C2)c1-c1ccccc1 38360101 WRBMOCXGXBIFTC-DKUDOZJNSA-N 444.579 5.089 30 1 IKEF CSc1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 224561456 MYRATSMQMCEONN-FQEVSTJZSA-N 443.450 5.187 30 1 IKEF COc1cc(/C=C\c2nc3cc(C#N)cc(Br)c3[nH]2)ccc1Br 586975887 GRTIEOKCXFOSEF-HYXAFXHYSA-N 433.103 5.139 30 1 IKEF FC(F)(F)CSc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccn1 587091275 HVKZHIXUMDJSES-UHFFFAOYSA-N 445.310 6.317 30 1 IKEF CCc1cccc2c([C@]3(CC#N)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12 587804024 QSLFPEYBKQRFNU-DMZKTXOQSA-N 426.333 5.323 30 1 IKEF COc1ccc(Cl)cc1C#Cc1sc(Br)c2cc(C(=O)O)sc12 587920869 OEWQXHVPOHTDQV-UHFFFAOYSA-N 427.728 5.485 30 1 IKEF Cc1c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n(C[C@H]2CCCO2)c1C 963193963 SFSBPMMARRVJGW-NLFWHDTNSA-N 439.603 5.805 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(CC)cc4)cn3c2)cc1 1911583700 KMAWWEPFMKSFCI-DEOSSOPVSA-N 438.527 5.724 30 1 IKEF COC(=O)[C@H](C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356380332 AXNGNMFNKLCSSZ-VVQOUWHWSA-N 426.641 6.526 30 1 IKEF C=C1C(OC(=O)C=Cc2ccc(O)c(O)c2)=CC(=O)[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@@]12C 2356713258 COCOQHRWWNVESV-CLHVMGEFSA-N 436.548 5.536 30 1 IKEF N#CC(CCCNCc1c2ccccc2cc2ccccc12)(c1ccccc1)c1ccccc1 13556952 KOYROLADOMYIJU-UHFFFAOYSA-N 440.590 7.373 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O 29467402 XEGZVNSCGDBBSD-FYFYMTEOSA-N 440.668 6.469 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1c2ccccc2cc2ccccc12 59796696 HQOOXVAFMSWGNO-LJAQVGFWSA-N 433.680 8.269 30 1 IKEF COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccc(Cl)cc2)o1 66263609 WZIPQLVDKMAQHQ-NTUHNPAUSA-N 446.890 5.874 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c(C)[nH]c5c(C)cc(C)cc45)[C@H]3C[C@H]12 82052989 LJILJHSYPXIFFK-SUDCNRNPSA-N 434.624 5.539 30 1 IKEF CCCCC[C@H]1C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 82158466 FVDKCKOHNNPJHS-QHCPKHFHSA-N 446.547 5.205 30 1 IKEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OCC(C)C)c2ccc(O)c(OC)c2)c(OC)c1 206028470 LBIUKUPBYZDWBW-BXKMTCNYSA-N 430.541 5.328 30 1 IKEF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)c(C)c1C 586951572 YXGCWLWXDRBYCK-UHFFFAOYSA-N 444.560 5.444 30 1 IKEF N#CC[C@@]1(c2ccc(OC(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328272 JGTZDLPCOVIBNR-URXFXBBRSA-N 439.389 5.301 30 1 IKEF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447064 KTJIUHJQWGONPP-JBKBRQMLSA-N 446.587 5.713 30 1 IKEF N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(Cl)cc2)n1 587498006 CKVQXGCJHLKICU-QHCPKHFHSA-N 431.923 5.702 30 1 IKEF CCCCCCCS(=O)(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532566 OSJYRHXKEQHBAI-RUZDIDTESA-N 440.605 6.016 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)cc2Cl)N1 587694959 MSJFOVAWLRHWDN-YPMLDQLKSA-N 428.132 5.586 30 1 IKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(F)cc(C(F)(F)F)cc1Cl 587861537 SSGYRFOBVLHPDD-UHFFFAOYSA-N 438.730 6.378 30 1 IKEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(C(C)(C)C)c1 587877747 UGPMXUYBTPBSEP-UHFFFAOYSA-N 446.418 6.004 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2cccc(F)c2)c1 587896095 NKPPVJPQVKWSIT-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF COc1cc(-c2nc(/C=C/C(=O)c3ccc(N)cc3)cc3c2[nH]c2ccccc23)ccc1F 1857655907 CUMSZZJNVLPDTO-ACCUITESSA-N 437.474 6.009 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@@H]1C 2356444140 MRGMMQWYCIJEHI-CORNDFQASA-N 426.509 5.185 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@@]3(C)[C@@]4(O[C@H]4C[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 2356561467 FEICVHTUVUPNSC-FXZOIFCCSA-N 442.728 7.380 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5[C@@H](C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356713594 MTVOJHFFWYVRLV-PKKKOBFKSA-N 426.729 8.025 30 1 IKEF C=C(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356770470 SPNKMBYYYRRZPV-LISMNOBNSA-N 442.728 7.594 30 1 IKEF CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)nc1 2356843135 NCFMMOWGDPQRJI-UNMCSNQZSA-N 427.589 5.926 30 1 IKEF C/C(O)=N\c1cccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3Cc2ccccc2)c1 82079020 PXVQBHXULDCPBE-UHFFFAOYSA-N 436.519 5.837 30 3 IKEF C=CCN(C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C 3581378 YDWPQZUWZDRRSE-AATRIKPKSA-N 444.348 5.195 30 1 IKEF in-vivo O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O 26028030 SILSWXVHSFRLCM-MXOVAJDFSA-N 445.482 5.187 30 1 IKEF Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCC#N)cc2)c(C)c1 28568995 FZUYYRODAFUAJO-UHFFFAOYSA-N 449.576 5.574 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@@H](C)[C@@H]1O 29334973 PSWKLSOBPNHZSY-TYYGZGDYSA-N 430.673 5.951 30 1 IKEF CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 49766659 MALCFRIGLCRDKG-UHFFFAOYSA-N 437.367 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CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625537 JQONLCBMVNHZJT-UHFFFAOYSA-N 426.316 5.921 30 1 IKEF Cc1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 587635748 MPZUSPHMHHWGSR-UHFFFAOYSA-N 439.494 5.051 30 1 IKEF Cc1sc2c(c1C)CCN[C@@]2(c1cccc(C#N)c1)c1cccc(CN2CC=CC2)c1 963009328 LLXUUYPADVGGCZ-MHZLTWQESA-N 425.601 5.046 30 1 IKEF COc1cccc2cc3c(nc12)[C@](CCCC#N)(c1ccc(Br)cc1)NCC3 963057216 MRCBKYJMSCPIGL-QHCPKHFHSA-N 436.353 5.089 30 1 IKEF CCCCCCCc1ccc([C@@]2(c3ccccn3)c3ccccc3C[C@H](C)N2CCC)cc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c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1 13525710 VQYXNZIEKJIVRK-AREMUKBSSA-N 446.639 5.044 30 1 IKEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1cccnc1 26027033 BEQOMUMUYUCLGG-IXTUPJCFSA-N 444.531 5.222 30 1 IKEF O=C(Oc1ccc(-c2ccccc2)cc1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27981130 WDWDBPIIFTVFMK-JVWAILMASA-N 425.440 5.440 30 1 IKEF CC(C)CC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188928 CXOGVWIYGNWLIB-KTEJLVHJSA-N 436.434 5.239 30 1 IKEF CN(C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82159493 VRWDDWYSAYTNQT-UHFFFAOYSA-N 431.584 5.412 30 1 IKEF CN1[C@H](c2ccc(F)cc2)[C@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 169323588 FIGBIJZXBHJNSF-DNZWLJDLSA-N 446.541 6.682 30 1 IKEF CCCCCCCCCCCCCCCC/C(CCCCCCCCCCCC)=N\O 238738650 XRCBZFREWPTRAU-FLWNBWAVSA-N 437.797 10.999 30 1 IKEF CCCCCC/C=C\CCCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC 238789374 UIJDHRJLVVZXMM-IWPJTGMESA-N 432.733 9.650 30 1 IKEF N#C[C@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549451 QABMVZCXFSVHSE-NNMXDRDESA-N 443.352 5.130 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587718080 HRHIKYSSMMFUIT-ADLMAVQZSA-N 443.238 5.178 30 1 IKEF CC1(C)OB(CC[C@@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)OC1(C)C 962646374 UOAHPLVRNDAJPC-HOFKKMOUSA-N 432.417 5.131 30 1 IKEF Fc1ccc(N=C2Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1F 1857551429 LXRNMUXZZZUZFM-LJQANCHMSA-N 425.788 5.492 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C(=O)C[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356392802 PTHAFFCJPZUCOQ-LAJYULSLSA-N 440.712 7.204 30 1 IKEF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356566838 WLLNUCAYTNIDKH-UYMOKURZSA-N 428.613 5.037 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO 2356709651 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1 IKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(O)cc1 1857759130 FBQZNOWXEOEEQD-RUZDIDTESA-N 448.673 6.479 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(OC)cc1)C(=O)O 2356325494 PDVOGCLXKASLHC-HHHXNRCGSA-N 447.660 6.679 30 1 IKEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356396728 VDMNJFGUWSRDRQ-FPKINBMHSA-N 438.696 7.124 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356728982 ZDHPWKIVIBJYNM-TVOUMBCQSA-N 440.712 7.514 30 1 IKEF COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 2356745180 IPUYFPMFIOIFJD-RUZDIDTESA-N 425.484 5.186 30 1 IKEF CCCCCCC=CC[C@H](CC)CCC[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@H](C)O 2356774690 CDMQGMOFKFRADS-ATJLQDCWSA-N 430.673 7.430 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1c(F)cccc1F)C=CC2=O 28567717 PHRUWAGOMLNCQP-UVYDXPIOSA-N 444.474 5.014 30 1 IKEF Cc1cc2c(c(/C=N/c3ccc(N(C)C)cc3)c1)O[C@@]1(C=C2)Oc2ccccc2C(=O)N1C 31895877 XKROPRONWCRSQQ-JCFYCSFDSA-N 439.515 5.036 30 1 IKEF CCCCCCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CC1 36349404 PEVRIEPWRNRKKM-UHFFFAOYSA-N 447.660 7.522 30 1 IKEF CCCCCCCCCCC[C@H](C[C@H]1NC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O 43606375 GTEXWEDOUCVFKE-DNVJHFABSA-N 438.653 5.040 30 1 IKEF CCCCCCCCCCCCCCCCCCCN1CN(CO)CN(CO)C1=O 44221738 AAZQANAQIRBMPG-UHFFFAOYSA-N 427.674 5.492 30 1 IKEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCC(C)C)c2ccc(O)c(OC)c2)c(OC)c1 206028490 LBIUKUPBYZDWBW-XDHUDOTRSA-N 430.541 5.328 30 1 IKEF COc1ccc(C(=O)/C=C/c2c(-c3ccc(Cl)cc3)nc3sc(C)nn23)cc1OC 473117428 ZGNXSCJODNRFGW-MDZDMXLPSA-N 439.924 5.333 30 1 IKEF N#CC[C@]1(c2ccc(Br)o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324090 OVSNSGQMXSOIQC-TZIWHRDSSA-N 442.240 5.055 30 1 IKEF N#CC[C@]1(c2c[nH]c3cc(F)ccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338682 USSXTPUXJWJSIB-UKILVPOCSA-N 430.410 5.320 30 1 IKEF C#CCNC(=O)Nc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1 587361356 YOGPIEXYZCTIIY-UHFFFAOYSA-N 447.494 6.078 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587767466 AWISGDCSSNRDEB-ZSEKCTLFSA-N 438.300 5.271 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccco1)c1ccc(CCN)s1 963193197 RSPNHLSJJJIAEO-IGKIAQTJSA-N 439.584 5.257 30 1 IKEF C=C1CC[C@@H]2[C@](C)(CCC=C(C)C)[C@H](OC(=O)[C@H](O)C(C)C)CC[C@@]2(C)[C@@H]1CC(=O)O 2356323492 LNOXABRKXZUJQU-SFALKBSMSA-N 434.617 5.525 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C=O)[C@@H](O)CC[C@@]34C)[C@H]12 2356414607 LSDFXSXITCNKRS-PHVDLQBRSA-N 440.712 7.204 30 1 IKEF CC(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12 2356603289 FFRONWQJOUOAOI-XVCZCDOQSA-N 440.712 7.061 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 2356613537 PCIZFQVDNDHRPP-RWCLQFJRSA-N 428.657 5.657 30 1 IKEF C=C(C)CCC[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)C[C@H](OC(C)=O)C1=CC(=O)O[C@H]1O 2356768138 LUZPPGGVQBQOEH-SFJXXJSVSA-N 444.612 5.635 30 1 IKEF C=C(CC[C@@]1(C)C(C)=CC(=O)C[C@H]1C)[C@@H](CC/C(C)=C/CCC1=CC(=O)OC1)OC(C)=O 13429306 MICPPCUXZWOLDN-ZXLIKPDNSA-N 442.596 5.806 30 1 IKEF COc1ccccc1COc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12 13859717 OZZOGEXBPFVRQI-UHFFFAOYSA-N 430.507 6.733 30 1 IKEF CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C/C(=O)OC)(CO)OC1=O 14113412 YUTZKTSDQCEUQO-CYGGBZKNSA-N 448.644 6.358 30 1 IKEF CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 34774060 LXRLKMAYPPIRJM-GACZPLPESA-N 428.701 7.204 30 1 IKEF in-vitro CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)c(O)c1 36151627 MGJONYQVBJKXRL-KTKRTIGZSA-N 433.633 6.500 30 1 IKEF in-vivo C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38906867 QPTWRYOQVNBAPE-SUEZYRRGSA-N 430.673 5.951 30 1 IKEF CCCCCCCCC1OC(CCCCCCCC)OC(CCCCCCCC)O1 86047233 NYNNHRNLJIKBOW-UHFFFAOYSA-N 426.726 9.280 30 1 IKEF biogenic Cc1cc(/N=C/c2cc(Br)cc(Br)c2O)c(C(C)C)cc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c1ccc(C(=O)N(C)c2ccc(CCCCCCCC)cc2)cc1 299840021 UTSAXXCBXPRTOB-UHFFFAOYSA-N 435.696 8.769 30 1 IKEF FC(F)(F)c1cc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc(C(F)(F)F)c1 587109810 KBDZLBQNLZEGIR-UHFFFAOYSA-N 448.676 5.605 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(CN=O)cc3)nc2cc1Br 587191300 XUHDUHSUMXDWJB-UHFFFAOYSA-N 444.373 6.998 30 1 IKEF Cc1nn(-c2ccccn2)c(Cl)c1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191817 IIQPUDINOQUVRV-WIOPSUGQSA-N 439.950 5.442 30 1 IKEF COc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)c(CC=C(C)C)c2O)ccc1O 1772622555 IRXDFJRYLBHIOT-UKTHLTGXSA-N 436.548 6.029 30 1 IKEF CC(C)[C@]1(CC[C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1 2356395259 NEKARFIZRJHOEJ-JGRYKYBPSA-N 430.673 5.738 30 1 IKEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@@H]2CCC(C)(C)O[C@@H]12 2356494957 YMYYXHMOTYNUMV-RWAHWCJQSA-N 426.509 5.138 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C[C@H]5C(C)(C)C[C@@]43C)[C@H]12 2356536262 HPQUJGFPCYTEFO-HTJABTGDSA-N 426.729 8.025 30 1 IKEF CCCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCCCC 2356714996 BUQWHYVAPSQDMM-RPWUZVMVSA-N 442.681 7.186 30 1 IKEF COc1cc(C)c2c(c1)CC[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@]3(C)C1)O2 13462743 HISWTECQBAVTJH-FCEKVYKBSA-N 440.624 6.104 30 1 IKEF biogenic CC(C)=CC/C=C(\C)CCCSCCC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 28968440 HVMMAFONHKWNIY-FWZKMQENSA-N 432.758 9.213 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801292 OPEDKDZTBILGTO-PKXXRVPGSA-N 430.677 5.601 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N+](C)(C)C)C1 38157331 ISNWTVUKEYBPQS-WUFINQPMSA-N 440.777 7.766 30 1 IKEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)O)cc2)c(Cl)c1Cl 40420484 VINLHEAHOMCHAT-IZZDOVSWSA-N 448.302 5.258 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCC[n+]2ccsc2)C1 43365844 VZAGCGOQXREEFW-UIOOFZCWSA-N 438.742 7.329 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CC(F)F 43482031 VRLQVTSTXLGLOM-SFHVURJKSA-N 444.496 6.144 30 1 IKEF CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@](=O)(O)CCCC 43641045 KNPJUPLDEDWMOZ-HSZRJFAPSA-N 447.641 7.365 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)OCC)cc1 44182009 KHAWKJCWIQOYQZ-UHFFFAOYSA-N 447.660 7.300 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCC 86000467 KOHKTXJQNIYBDN-UHFFFAOYSA-N 436.809 11.128 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCC(=O)NCC(C)(C)C[N+](C)(C)CC 96906267 YNMZVCZNLOEKRA-UHFFFAOYSA-O 425.766 7.487 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCCCC[C@H](C)CCCCCCCCCC 100303575 MUFPAIKBWCGWEC-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF CCC/C(=N\OCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1C(=O)CC(C)(C)[C@@H](C#N)C1=O 101784027 QRVDHQOKZPXAJH-ZUPUHUAFSA-N 434.511 5.489 30 1 IKEF COc1ccccc1/N=C1/N=N[C@]2(CCCCCCCCCCC(=O)NCCC2)S1 103202288 JYCUHIBRGGVOBC-KJHJVXMBSA-N 430.618 6.389 30 1 IKEF COc1cc(/C=C2\C(=O)c3cc(Cl)ccc3O[C@H]2c2ccc(O)c(OC)c2)ccc1O 103216478 AULUYBGHQHCWSF-CKRLVEJWSA-N 438.863 5.168 30 1 IKEF COc1ccc(CSc2nc([C@@H](C#N)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 103299876 FWKGNEZBBICJDC-HNNXBMFYSA-N 446.359 5.342 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1OC 103538325 VEQHQAOHBNZSDP-FETCIVBDSA-N 439.533 5.140 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1 587230939 OWJVNWGXJJPGIW-UHFFFAOYSA-N 440.251 5.149 30 1 IKEF Fc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2cccc(F)c2)c1 587625246 DDSISGWULKAJIH-UHFFFAOYSA-N 441.321 7.818 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2sccc2-n2cccc2)N1 587847366 WUFPXZFJKMLNQJ-ZUOKHONESA-N 430.346 5.132 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Br)s2)N1 587848971 QJKYASUZRQVNLC-FVMDXXJSSA-N 444.167 5.104 30 1 IKEF N#Cc1ccc([C@@]2(c3ccc(Cl)nc3)c3ccsc3CCN2Cc2cccnc2)cc1 962998326 VHAZQMHSJQCUER-RUZDIDTESA-N 442.975 5.413 30 1 IKEF CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(OCc2ccc(Cl)cc2)c1 1772571900 IZMPNVMWEYTSFQ-WNAAXNPUSA-N 439.895 5.022 30 1 IKEF CC(C)c1nc(C(=O)NCc2cc(Cl)cc(Cl)c2)c(-c2ccc(C#N)cc2)s1 1857534857 MQLSFTRCPKDMBH-UHFFFAOYSA-N 430.360 6.042 30 1 IKEF CC(Nc1ccccc1Oc1ccc([C@H](C)O)cc1)=C1C(=O)CC(c2ccccc2)CC1=O 1857579230 RHNIEYPBNVZJMF-YDNXMHBPSA-N 441.527 5.934 30 1 IKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc([N+](=O)[O-])cc1 1857631899 MPSZGPDCPMFYMW-QHCPKHFHSA-N 449.617 5.901 30 1 IKEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1C=C1[C@H](O)C(=C)N[C@@H]1O 2356438075 RECGGGXCRDNAOP-IXCJQBJRSA-N 446.635 5.829 30 1 IKEF C#C[C@@H](O)C=CCCCCCCC#CCC=CCC=CCCCCCCC=C[C@H](O)C#C 2356588770 FYZWMLSMOGMFPG-LOYHVIPDSA-N 434.664 6.664 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C(=CC(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@]21C 2356766420 GEHBFLFKYFSTFJ-KZHFWBCZSA-N 442.640 6.238 30 1 IKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3cc(Cl)c(O)c(Cl)c3)C2=C(O)C1 13161187 PMHNNEDTJCUQNP-GOSISDBHSA-N 434.363 6.513 30 1 IKEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)C[C@@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29395735 JHAQEJQHQACVCE-DOQJOTMPSA-N 446.716 6.587 30 1 IKEF CC(C)[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 29415114 SNOXQYNYFWMSKO-OAQYLSRUSA-N 447.670 5.128 30 1 IKEF Cc1cc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)ccc1Cl 73224699 AWGNHBKZXKOMNV-ZMOGYAJESA-N 430.360 6.415 30 1 IKEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2cc(OC)cc(OC)c2)cc1 95595271 SNHHILNEMOSIJY-OUKQBFOZSA-N 425.484 5.824 30 1 IKEF C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O 169308995 LMTPGROHJVJZQF-WBYJNBQXSA-N 448.600 5.509 30 1 IKEF CCCC[C@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 169342690 MKMXEOIBEFRGOU-LIHYSHQUSA-N 427.585 5.246 30 1 IKEF COc1cc(Br)c(/C=C/C(=O)c2ccc(Br)cc2)cc1OC 299869361 UMOUNPFXFORAFU-VMPITWQZSA-N 426.104 5.125 30 1 IKEF CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299870884 XBAPSKKUAAXBOI-RUZDIDTESA-N 443.587 6.299 30 1 IKEF COc1ccc(OCC(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1 472780872 VNWSSNUYAZPYLW-UHFFFAOYSA-N 433.545 5.211 30 1 IKEF O=C(C[C@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@@H]2CCCN21)C(F)(F)C(F)(F)F 963109477 UWWMLJDBJCMYJJ-JXFKEZNVSA-N 445.378 5.386 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(F)cc4)nc3c2)cc1 1911573878 FFFDRRUNJUPWCI-OAQYLSRUSA-N 428.463 5.301 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356683520 XGSLOUPSTWDKAR-GALNTBCMSA-N 442.640 5.943 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(OC)cc(O)c(C(=O)C=Cc2ccc(O)cc2O)c1O 2356807470 XTZYJLVFEXTZIZ-SFHVURJKSA-N 438.520 5.505 30 1 IKEF N#CN/C(=N\CCCCCCOc1cc(Cl)c(Cl)cc1Cl)Nc1ccncc1 26835500 AQPOEVLFAGFPAZ-UHFFFAOYSA-N 440.762 5.520 30 1 IKEF CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1 38153849 PNPBQWBSRANMEX-UHFFFAOYSA-N 434.753 7.438 30 1 IKEF CCCS[C@H](CC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 45354816 VLJWKGIEZYKJSS-VFUOJUBFSA-N 430.566 5.578 30 1 IKEF CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)O)CC[C@]3(C)O[C@H]3C/C=C(\C)[C@@H]2CC1 102403079 XHVNCHKVWKNRKD-SOHQGSTGSA-N 440.580 5.245 30 1 IKEF CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118936800 UKMCCFHULJHJNS-MJCJABMKSA-N 426.685 6.980 30 1 IKEF endogenous,in-man C=C(C)[C@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)[C@](C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O 238746199 SERKCRYNKNGQLQ-XXLHLPPLSA-N 444.612 5.915 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255220441 IXHACUTUTOCSJE-HXTXXRJRSA-N 440.756 8.415 30 1 IKEF C=C1[C@H]2[C@H](OC(=O)/C(C)=C\C)C(=O)/C(=C\C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 257412698 FBGUGCFBJJKKCK-QNUPOTQMSA-N 428.569 5.126 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCCC(=O)c1coc2ccccc12 587280342 AVCIWHDVTOXOGQ-UHFFFAOYSA-N 440.712 10.437 30 1 IKEF N#Cc1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cc1 587570836 JOQUZQMQGDUFJD-SQHAQQRYSA-N 435.435 5.759 30 1 IKEF N#Cc1ccc(-c2ccc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cc2)nc1 962964208 ZFNBEOLNZAGAHB-XMMPIXPASA-N 449.476 5.380 30 1 IKEF O=C(/C=C/c1ccccc1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 1772583617 YNGZQVJKWLTBAB-NTEUORMPSA-N 436.477 5.928 30 1 IKEF CCCCCCCCCCN1CCN(Cn2nc(-c3ccc(OC)cc3)oc2=S)CC1 1857613011 YLBUOPZCEZOPQI-UHFFFAOYSA-N 446.661 5.597 30 1 IKEF CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CN=[N+]=[N-])=CC1 1857628565 NKUBHJBQJSDOAA-PZUNEJSGSA-N 441.572 5.690 30 1 IKEF CCCCCCC=CCCCCCCCCCCCCCCCCC[C@@H](OC)C(=O)O 2356322657 WQTHNIGUKHYWTJ-HHHXNRCGSA-N 438.737 9.244 30 1 IKEF CNC[C@@H](CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1)CCCC(C)C 2356362569 CRLMJWIVLAYVQR-QFIPXVFZSA-N 431.617 5.555 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)(C)O 2356447057 KKSCKZFKHNHGEO-GNEOUEFHSA-N 442.728 7.140 30 1 IKEF CC(C)=CCC[C@]1(C)OC2=C(Cl)C(=O)c3c(O)cc(O)cc3[C@]23CC(=C(C)C)C[C@H]13 2356566831 WEFLJOVONZPAEL-NGXZDTIWSA-N 428.956 6.264 30 1 IKEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356698001 ADJIOBLYKGQIDH-USVYDTOTSA-N 430.629 5.006 30 1 IKEF N#Cc1ccc(NCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 198422971 LMAODCZSSDFKTC-UHFFFAOYSA-N 425.576 5.008 30 3 IKEF C=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCCC)OC)OC)OC)OC)OC)OC 85598423 BBORWCLFCSBHRL-CQALGVAQSA-N 446.669 5.183 30 1 IKEF O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCS3)n1 96272609 ZCEFNUPJBUDIPI-XYGWBWBKSA-N 432.530 5.369 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)CC2CCCCC2)[C@]13C(=O)O 102189480 UOSPDFYXOMWYMW-GPEJPLPGSA-N 428.613 5.242 30 1 IKEF C#CCn1c(-c2ccc(OC)c(OC3CCCC3)c2)nc(-c2ccccc2)c1-c1ccccc1 473118743 LKCMDTJVPHOTDW-UHFFFAOYSA-N 448.566 6.847 30 1 IKEF CCCCCCCCN1C(=O)C=C(Br)C1=C(Br)Br 473154972 NPYAXLLYCCKLNN-UHFFFAOYSA-N 444.005 5.427 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(Cc4ccc(OC)cc4)Cc4ccco4)[C@H]3C[C@H]12 504491850 ACEUHIHDDORUHP-FCSZGESBSA-N 449.591 5.605 30 1 IKEF biogenic Fc1cnc2nc(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)[nH]c2c1 587110061 MPFNACOTTMYXGP-UHFFFAOYSA-N 441.306 6.594 30 1 IKEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587878266 UWOBAYZOZMBROS-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCC#N)(c2c(F)cc(C(F)(F)F)cc2F)N1 962949842 RONWQJYBXAUCOV-RCDICMHDSA-N 433.424 5.937 30 1 IKEF CCCCCCCCCCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1 1772572456 ZIHKYJCHKRRYLW-UHFFFAOYSA-N 447.756 7.432 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C=CC(=O)[C@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356339222 HVDFONKTLBTCGS-WOTFHCDKSA-N 440.712 7.348 30 1 IKEF CC(C)[C@H](C)C[C@@H]1CC[C@H]([C@]2(C)CCC3=C(C2=O)[C@H](O)[C@@H]2O[C@]24C[C@H](O)CC[C@@]34C)[C@H]1C 2356466838 ULYVEOOCGBYFBH-OAOAHFGYSA-N 444.656 5.060 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12 2356511191 AQOALUOHVMNDSI-BOTHOIAWSA-N 428.701 6.607 30 1 IKEF CCCCCCCCCCCC[C@@H]1C(=O)Oc2cc3c(cc21)C[C@H](CCC(C)C)OC3=O 2356589958 ZBZXQEXMHFZLEI-GOTSBHOMSA-N 442.640 7.518 30 1 IKEF N#CCCCCCCCCCCCCCCCCC=CCC=CCCc1ccc(C=O)[nH]1 2356643352 QGDQDPSBJUBCRE-UHFFFAOYSA-N 438.700 9.027 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25989204 QPTWRYOQVNBAPE-ITKOBIHRSA-N 430.673 5.951 30 1 IKEF 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COc1ccc(Cl)cc1C#Cc1c(I)cccc1C(F)(F)F 587917791 QRPZDRVKJUGMBV-UHFFFAOYSA-N 436.598 5.372 30 1 IKEF Cc1ccc([C@@H](C#N)c2ccc([C@]3(c4ccc(F)cc4)NCCc4c(C)ccnc43)cc2)cc1 963064674 BWNBCWFBDYPAPL-PQHLKRTFSA-N 447.557 5.931 30 1 IKEF CCCCCCCCCC1(CCCCCCCCC)c2c(F)cccc2C[C@H]2CCCN21 963102395 KCNQTVZKXJZKSA-HHHXNRCGSA-N 443.735 9.323 30 1 IKEF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195775 WMGRYMILKUDLHG-IXCJQBJRSA-N 440.543 5.015 30 1 IKEF Cc1c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)n(Cc2ccco2)c1C 963197395 SSIAWXPNJIISAG-XRKRLSELSA-N 435.571 6.267 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@](C)(O)[C@H](C)CO 2356380463 HOAHUGFGTSIPSG-MUOIJCGPSA-N 428.657 5.728 30 1 IKEF C=C1[C@H]2[C@H](OC(=O)C(C)=CC)C(=O)C(=CC)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC 2356480473 FBGUGCFBJJKKCK-IKVVKDJNSA-N 428.569 5.126 30 1 IKEF CC(C)=CC(=O)[C@H](O)C(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1 2356567081 GMQYRVFAOONCKK-VPUSJEBWSA-N 426.597 6.134 30 1 IKEF 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C=C(C)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C 2356828399 IGIVCNRUYRNFBI-PRMJEPTFSA-N 440.712 7.514 30 1 IKEF N#Cc1ccccc1NCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 199359507 NXJVLEGRICQRSW-UHFFFAOYSA-N 425.576 5.008 30 3 IKEF O=C(O)/C=N/OC[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557799 RVWGMIRPEXXBLC-RLWVUDJFSA-N 432.520 5.565 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2C1 14510290 IFVLEXPVJXHCAY-IEUNZIDYSA-N 440.712 7.348 30 1 IKEF endogenous,in-man CC(C)CC[C@H]1C[C@@H]2Cc3ccc(O)cc3CC#C[C@H]3[C@@H](N)[C@H]4CC[C@@]3(OC4(C)C)[C@H](C1)C2 85543253 LNICBRALBDSBLW-AFHAZCDJSA-N 449.679 5.864 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O 85972561 SZBIWBPFMWQSAU-JCYYIGJDSA-N 438.781 10.191 30 1 IKEF COc1ccc(C(=O)C[n+]2ccn([C@@H](c3ccccc3)c3cc4ccccc4o3)c2C)cc1 95588563 HURPRRIOGFBGTG-NDEPHWFRSA-N 437.519 5.359 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 103994016 PCEMQDWVBRABAJ-ZEZKVYLTSA-N 431.916 5.610 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC 138491840 KMIOAPRTEUXFSK-HKBQPEDESA-N 436.853 12.195 30 1 IKEF CC[C@H]1C[C@H]2[C@@H]3CC=C(c4cncc(C(F)F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141915415 FCNCSBOTDSOFEK-PPXWKMRTSA-N 425.563 7.181 30 1 IKEF C=C(C)[C@@]1(O)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@H]1CCCO 255235346 MMVRRFYBKHIWCR-KVGGXRHNSA-N 444.744 7.387 30 1 IKEF C=CCc1cccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587141575 UCJOTXIHEJVGAP-LJQANCHMSA-N 435.952 5.150 30 1 IKEF N#Cc1ccc(OCc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 587191731 WLCLAXVYBJZALN-UHFFFAOYSA-N 436.393 5.285 30 1 IKEF CCCCCCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355022 PLRYKGPZOBDVAP-XCZPVHLTSA-N 432.535 7.146 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@@H](C#N)c1nc3ccccc3s1)O2 587413677 IPALEZNFVITFNL-AVRWGWEMSA-N 425.513 5.355 30 1 IKEF N#CC[C@]1(c2ccc(-c3ccccc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572745 WPJRTBVMQBELFZ-LEAFIULHSA-N 433.463 5.830 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)c(C#N)c2c1 587641998 LEGRHPMYIBOZOM-OAHLLOKOSA-N 433.502 7.229 30 1 IKEF CC(C)(C)CC(C)(C)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878584 LGSAQCXEVGAUFZ-UHFFFAOYSA-N 446.418 6.123 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(/C=C2/N=C(SC)SC2=O)c1 587921454 ZHZOLCLCBDEUCE-SFQUDFHCSA-N 429.950 5.090 30 1 IKEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962664245 IQNXJFNBNRASNY-ZEQKJWHPSA-N 430.935 5.218 30 1 IKEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 1857598136 IZCFERYAEIDCSD-SFTDATJTSA-N 447.476 5.273 30 1 IKEF C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2C[C@H](O)[C@@](C)(O)[C@@H]2C1 2356504863 HXRJIIOHNYUTET-HZMAUMHNSA-N 437.624 5.126 30 1 IKEF C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 2356532394 XKEISTFYSMCXHM-ULENYGIASA-N 438.740 8.357 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 13559185 DNZCLSGCKHYXMM-SANMLTNESA-N 440.453 5.415 30 1 IKEF N#Cc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1 45358235 KVCRJXXYQIMWOL-UHFFFAOYSA-N 446.478 5.767 30 1 IKEF CCCCCCCCCCCCC[C@@H](Oc1cccc(OCc2ccccc2)c1)C(=O)O 59675343 BSMRSUQAOOJWTK-HHHXNRCGSA-N 440.624 7.799 30 1 IKEF CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2 72105915 GMJKRAXSJAWNNL-BLVCXSLXSA-N 438.764 9.455 30 1 IKEF CC(C)=CCC[C@H](C)CCC[C@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84616702 WVKGCOFYKKJMIS-JHBCSKSVSA-N 448.691 9.078 30 1 IKEF CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)Oc1ccc(C)cc1 84687365 GKACBJYEJVTTPK-UHFFFAOYSA-N 425.635 7.056 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@]1(CC(=O)O)CC(=O)C=CC1=O 140980951 CQIAZMYXIDDPPU-LFODSIJNSA-N 440.624 7.081 30 1 IKEF 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COc1ccc2c(c1OC)[C@@](CCc1cccc(F)c1)(c1cccc(C#N)c1)N(C)[C@@H](C)C2 962641016 XSRSRDNIZMYWBI-HMILPKGGSA-N 444.550 5.467 30 1 IKEF CCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=Nc3ccccc32)C=C1 1857623037 RIEYMXYSURCKFW-UHFFFAOYSA-N 444.707 9.537 30 1 IKEF CCCC(=O)c1c(O)cc(O)c2c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c1ccc(OCC2=COc3ccccc3O2)cc1)C1CCCCC1)C(=O)O 27747040 YNZGEIPAAWXABT-OTZYPNAKSA-N 437.492 5.477 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O 40165179 RPAOEHFOGLEBTJ-HXUWFJFHSA-N 438.542 5.261 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC(=O)C(O)=C1OC 43888412 SQAGUYSHGBEJOS-CTNGQTDRSA-N 430.651 5.903 30 1 IKEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl 58576175 ABRSQONXUKMPNK-URXFXBBRSA-N 445.881 5.577 30 1 IKEF CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(C(=O)c2ccccc2)c1 71789490 KOWWUNWZCOKAIT-WSTZPKSXSA-N 428.315 5.617 30 1 IKEF CC1=C(C(=O)c2ccccc2)C(c2ccccc2Cl)C(C(=O)c2ccccc2)=C(C)N1 103189852 LVMSGCIGEHKFLZ-UHFFFAOYSA-N 427.931 6.341 30 1 IKEF O=C(Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1)c1ccc(Cl)cc1Cl 103238409 TUCUJYGCLLBJEC-VXPUYCOJSA-N 441.270 5.408 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)OC/C=C\c1ccc(O)cc1 216274399 QXSUSEXOBXXOBO-VXPUYCOJSA-N 444.700 8.990 30 1 IKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OC/C1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 238736338 QNWUKAPRXIAXCS-BMGGDWHBSA-N 436.680 7.618 30 1 IKEF C#CCn1c(-c2ccc(OC3CCCC3)c(OC)c2)nc(-c2ccccc2)c1-c1ccccc1 473123275 UZILOGCXDONQSC-UHFFFAOYSA-N 448.566 6.847 30 1 IKEF CN1C(=O)/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)S/C1=N\c1ccccc1 473154896 MIFPOFNUHRSPBC-KNSUWMNBSA-N 428.439 5.125 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 587231257 VBDCBFMLZJCMEJ-UHFFFAOYSA-N 431.499 5.688 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587639707 BWXLROOFDLUNQA-ZETCQYMHSA-N 437.277 6.716 30 1 IKEF N#Cc1cccc([C@@]2(CCc3cc(F)cc(Cl)c3)NCCc3nc4ccccn4c32)c1 962983576 LMEPIQPVAOAKJD-RUZDIDTESA-N 430.914 5.021 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC[C@H](N)c1ccc(OC(F)F)cc12 963193981 MRPYZNIJMBDCPG-WEWMWRJBSA-N 445.513 5.448 30 1 IKEF CCCCCCCCCC(=O)NCC[C@@H](NC(=O)CCCCCCCCC)C(=O)O 1857570658 PZWUGBRXZFLVQO-OAQYLSRUSA-N 426.642 5.344 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@@H]2O[C@]23C2=C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@@H]2CC[C@]13C 2356434652 ZWJJZSZLOBLNHB-ALPWVYKHSA-N 426.641 5.433 30 1 IKEF 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c2ccccc2)[C@@H]1CCC(C)=CC(=O)O 2356656384 UDXAPICIKCTWEV-CEMRLSHNSA-N 440.580 5.404 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@]21C)C(C)C 2356786978 BDLTWSLZLHAPSL-PMWMWIOWSA-N 444.700 6.271 30 1 IKEF N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccccc3)CC2)c1 28113861 SMTRGPNBXDCVFA-AZGAKELHSA-N 430.596 5.193 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC/C=C/CC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791894 OOFQCOJQWBYMNI-KPDJITMNSA-N 442.684 6.261 30 1 IKEF C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)cc1Cl 40392914 SVTGXVHZXRFWIG-UHFFFAOYSA-N 432.847 5.550 30 1 IKEF NC(=O)c1cc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)ccc1O 40393699 LAWXIWFJDWMTMU-GEVRCRHISA-N 441.727 5.021 30 1 IKEF Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(C#N)cc3)CC2)CC1 45229994 ZKGMBMNHWIQGFC-XNTDXEJSSA-N 427.592 5.187 30 1 IKEF Cc1ccc2nc(-c3ccc(/C=C\C(O)=N\Cc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1 51023977 JRIIEZCESNSEDC-WDZFZDKYSA-N 436.342 7.015 30 1 IKEF Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)[C@@H](Cc2ccccc2)C2CCCCC2)c1 58506125 PDFASNFTXNZKLG-COHOHZFKSA-N 446.635 7.919 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@H](COC(C)=O)CO[P@@H](=O)O 73316557 AGDJKQLNTZTJGK-HXUWFJFHSA-N 436.526 5.341 30 1 IKEF C[C@]12CC/C(=N\Oc3ccc([N+](=O)[O-])cc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 169302534 YRSMHIUTVCXCGP-ZSKJGOCISA-N 440.584 6.123 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)[C@@H](C)[C@H]1O 169319166 PSWKLSOBPNHZSY-NHVRLJKSSA-N 430.673 5.951 30 1 IKEF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2)CC1 586881927 XJWMPCIVCYAAGP-SAABIXHNSA-N 436.397 7.328 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(-c3ccccc3)cc2)N1 587731972 JUIAYGAUXQJTBP-FYSMJZIKSA-N 435.340 5.947 30 1 IKEF Cc1ccccc1[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587734171 QNGHSTJJILVIKF-GYCJOSAFSA-N 435.340 5.594 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#Cc3ccccc3)cs2)N1 587845660 FGRUZXKFAXARGC-PEBXRYMYSA-N 426.354 5.673 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1OCc1ccccc1 587903176 LYOBSMZUSZDAPZ-UHFFFAOYSA-N 428.713 5.485 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nc3cccc(C)c3c2=O)cc1 587919296 XZSUWNHRHXRERG-UHFFFAOYSA-N 432.932 5.045 30 1 IKEF CC(C)(CC(=O)/C=C/c1cccc(C(F)(F)F)c1)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 653799689 RHPCMGHSDDXZKL-JLXBBBJOSA-N 442.433 5.814 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356285401 IVRKNAACXHGMPI-NTHDVHDXSA-N 426.729 8.025 30 1 IKEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356369029 OXAKJVWJYGRUDJ-BGHRYKMTSA-N 433.636 5.372 30 1 IKEF C=C[C@@H]1[C@H](O)C[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]3(C)CC[C@]23C[C@]13CCC(=O)O 2356490450 JCKMCGRZLQGGCS-NRNIGHOPSA-N 442.684 7.010 30 1 IKEF C#CCOc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1Br 8985762 XHKWHXQFROJMBL-HXUWFJFHSA-N 426.310 5.002 30 1 IKEF CN(C)CC[C@H](CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 28110599 HAKILFWONMRBIW-JOCHJYFZSA-N 448.517 5.360 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 34801337 XSKSYGFCCOCDBL-HBAHWMBBSA-N 442.688 5.719 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(C(=O)OC)c(C)cc1C 36349544 RXZRSZFABUAZAP-OUKQBFOZSA-N 443.672 8.066 30 1 IKEF CCCCCCCCCCCCCCC[C@@H](O)C[C@]1(OC)CCC2(C=CC(=O)C=C2)O1 43617323 LOBKLUVDTHVJSR-VPUSJEBWSA-N 434.661 6.806 30 1 IKEF biogenic CCCCCC/C=C\CCCCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590046 DGNPJQDFCXFOEZ-NXDWNWMYSA-O 442.661 5.435 30 1 IKEF endogenous,in-man N#C[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1 95897645 HVCGEQUHYDVYIT-ISJGIBHGSA-N 441.531 5.473 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2cccc(F)c2)c1 103173010 KZGYDQRFOZOURE-UJFVOOLDSA-N 446.474 5.461 30 1 IKEF CCCC/C(=N\N=C(/N)N/N=C(\CCCC)c1ccc(Cl)cc1)c1ccc(Cl)cc1 219150660 IUBJBCWHEITOJV-GPAWKIAZSA-N 446.426 6.387 30 1 IKEF C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C 261080471 BQHRYCHZLWAAIW-UHQJUJKSSA-N 445.647 6.303 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CCC=C(C)CC[C@H](O)C(C)=CC[C@H]12 263638545 VRGWBRLULZUWAJ-ONLLFZDPSA-N 444.612 5.757 30 1 IKEF COc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570027 HXRMYVVJFZNDLZ-LBNVMWSVSA-N 449.462 5.178 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2cccc([N+](=O)[O-])c12 587646530 FBJQROCGEISDAW-SFHVURJKSA-N 427.545 5.150 30 1 IKEF C=CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OCC=C)c1 587803837 YABWDNWEQCNVBA-RCDICMHDSA-N 432.333 5.341 30 1 IKEF CC1(C)CCC(C)(C)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884604 OSCNUYLYOLDOIY-UHFFFAOYSA-N 428.403 6.053 30 1 IKEF COc1ccc([C@@]2(c3ccc(CC#N)s3)c3ccsc3CCN2Cc2ccco2)cc1 962702629 FSRKKCOHNZPGKV-VWLOTQADSA-N 446.597 5.827 30 1 IKEF Cc1sc2c(c1C)CCN[C@]2(C[C@@H](C#N)c1cccc(Cl)c1)c1ccc(Cl)cc1 963016746 ZXVYDYLPIVZDFE-MHECFPHRSA-N 441.427 6.759 30 1 IKEF COc1ccc2c(c1)[C@](CC#N)(c1ccc(C)c([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)CC2 963300869 IOMCRVCAHDAUGP-SANMLTNESA-N 445.494 5.267 30 1 IKEF CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2[C@@]12c1nc(Cl)cc3c1CCN2C3 963469702 KEKMKRFXAJCZHH-HHHXNRCGSA-N 440.930 5.136 30 1 IKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)ccc21 1857613040 GYGPXYMBRZYQJQ-ZMOGYAJESA-N 427.489 5.809 30 1 IKEF C[C@H](Oc1ccc(F)c(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1 1857759303 HXEVVVKRKUTSHY-LBPRGKRZSA-N 437.377 5.190 30 1 IKEF C=C1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(C)[C@H]1CCC(O)=CC(C)=O 2356343061 LAWKPPMBEOJCIZ-YJVKGKHESA-N 430.629 6.554 30 1 IKEF CC(C)C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356488568 RZWRLBVGWQAKNS-CAUHXTAXSA-N 440.712 7.226 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](OC)CC[C@@]5(C)[C@@H]4CC[C@@H]3[C@@H]12 2356529346 CRNBAZYQFPUUPQ-DTVPYXJISA-N 426.729 8.289 30 1 IKEF C=C1[C@H]2C[C@@H]3C(=O)CC[C@@]4([C@H](C)CC[C@H](C)C(C)C)O[C@@]35[C@H](CC[C@]45C)[C@]2(C)CC[C@H]1O 2356795262 LTKPGLGDCJUKLL-GMJYCQAFSA-N 442.684 6.335 30 1 IKEF CC(=CCCC1=CC(=O)[C@H](c2ccoc2)[C@@H]1O)CCC[C@H](C)C=C1OC(=O)C(C)=C1O 2356795546 MEWUANPUSYZACZ-UIDQEFQQSA-N 426.509 5.039 30 1 IKEF CC(=O)O[C@@H]1OC=C2CC[C@@H]3[C@](C)(CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C=O)[C@H]21 40395764 ALLBSDUYSQKVMA-JVSCOPQDSA-N 428.613 6.044 30 1 IKEF Cc1c(Nc2c(C#N)cnc3sc(CCC(=O)N4CCCC4)cc23)ccc2[nH]ccc12 40917977 AOEGOLJDNMUHTC-UHFFFAOYSA-N 429.549 5.256 30 1 IKEF CCCCCCCCCc1ccc(-c2cccc([C@@]3(O)NC(=O)c4cnccc43)c2)cc1 64415824 GGFIWIATBNCHQX-NDEPHWFRSA-N 428.576 5.979 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@H](O)CCCC[C@H](O)CCCC 86050712 YTIQKMYWJINMJB-IZLXSDGUSA-N 426.770 9.110 30 1 IKEF biogenic COc1ccc(N/N=C2/c3cc(OC)c(OC)c(OC)c3-c3c2c2ccccc2n3C)cc1 103093921 ZCPNFIQIOCIQGB-NFFVHWSESA-N 443.503 5.058 30 1 IKEF CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1nnc(C(F)(F)F)s1 103276090 SRWZEEHILSPTGA-MYYYXRDXSA-N 427.835 5.188 30 1 IKEF COC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 169728307 MYMJLYQYEVTLRD-HNPKZYAISA-N 449.550 6.102 30 1 IKEF C=C(C)[C@H]1CC[C@](C)(O)[C@H]1CC1=C(O)[C@@H](CC=C(C)C)C(=O)C(C(=O)CCCC)=C1O 238766396 SFOXSBARUZLVBA-BCFTUSIQSA-N 430.585 5.669 30 1 IKEF CC(C)=C1OC([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)=CC1=O 255287888 ZVNGNYNIVCYGCX-LMJNBUJISA-N 438.652 6.730 30 1 IKEF Cc1ccc(OCC(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)cc1C 472780853 UUTSACUIONURAB-UHFFFAOYSA-N 431.573 5.819 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(CC#N)s1)(c1ccc(Cl)cc1Cl)O2 587408790 DMEXZVPKXYTJAW-JOCHJYFZSA-N 443.355 5.921 30 1 IKEF COc1cccc([C@@]2([C@@H](CC#N)c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587428562 KATKCNMTFYITTP-OBTVHEKISA-N 425.484 5.044 30 1 IKEF C=CCOc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(O)c1 587523600 KXPLQOVXUXEVFD-MUUNZHRXSA-N 426.512 5.745 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C 685935861 QIRUFAFQGKOTKA-JRGYCYPOSA-N 436.592 5.393 30 1 IKEF biogenic,in-vitro O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3ccc(Cl)cc3)nn2)cc1 1857562618 GXHFRQLRYSLQGX-GZTJUZNOSA-N 427.935 5.661 30 1 IKEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2cscn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c2cc(O)c(C(C)=O)cc2[C@H]1C=C(C)c1cc2cc(OC)c(OC)cc2o1 2356478144 USCYBQBTVKJJMP-BCHFMIIMSA-N 434.488 5.882 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356520417 MITHMFYJJFILDI-QAQCAAKFSA-N 440.712 8.126 30 1 IKEF CCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1 2356672346 GTTKIJYSZBIQBX-KEEVHDRGSA-N 444.549 7.086 30 1 IKEF COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 2356745181 IPUYFPMFIOIFJD-VWLOTQADSA-N 425.484 5.186 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CCCCNC(=O)OC)oc1=O 28396238 SSRFQFZTUQNNET-XWUQSQRRSA-N 433.545 5.241 30 1 IKEF CCCC/C(C)=C\C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O 28398199 SPQDIDVJAZFBRL-HCZKYIOESA-N 431.529 5.364 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]2OCC=C2[C@@H]1O 40395389 FBPDQEIFNLFTLV-LXYJLSMTSA-N 440.668 6.279 30 1 IKEF C#C/C=C/[C@@H](O)CCCCCCCCC/C=C/CC#CCCCCCC/C=C/[C@H](O)C#C 40847486 DJYUCXGQJGACCV-GASZCQQCSA-N 436.680 6.888 30 1 IKEF N#Cc1ccccc1-c1ccc(Cn2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1 49525712 RPUBEQJPWNAZHS-UHFFFAOYSA-N 432.479 5.845 30 1 IKEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2)cc1 71329088 YTPAJSNKLJBVDY-RWPWKDLBSA-N 428.488 5.536 30 1 IKEF CCCCCCCCCCCCOc1cccc(O)c1C(=O)CCc1ccc(O)cc1 84668869 CVHQCSRWWOBRMR-UHFFFAOYSA-N 426.597 7.213 30 1 IKEF Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1-c1nc(C#N)c(C#N)[nH]1 84759537 CELMHGAYYAJMKD-UHFFFAOYSA-N 445.619 5.293 30 1 IKEF in-man CC[C@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 96942029 DWLYNXUJULCJPZ-MRYDKQAVSA-N 428.532 6.402 30 1 IKEF CCOc1ccc(Nc2c(C(C)C)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 100095288 HGYUKWPCQJBMMS-HDICACEKSA-N 432.572 5.153 30 1 IKEF C=CCN1[C@H]2CC[C@@H]1C[C@H](N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2 103235787 CGHIKABGTLSZGS-OCYIUTNCSA-N 447.623 5.497 30 1 IKEF CCCCCCCCCCCCCCCCC/C=C/C(=O)/C=C/C[C@H]1CC=CC(=O)O1 103254856 DBHSPZMQOHUTTD-HWRCGYIHSA-N 430.673 8.191 30 1 IKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 104070774 JZQPFJUIPZDCAL-HSBRJCCXSA-N 425.525 5.593 30 1 IKEF CCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c1nn1c(-c3ccccc3)ccnc21 169324555 QUEPUVZJDMGQFL-UHFFFAOYSA-N 433.511 6.102 30 1 IKEF CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C)(CC)CC 195470515 OQKVQZLGJPDRKB-YDWVBLCLSA-N 426.673 5.001 30 1 IKEF COc1ccc(C#CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 299836175 MTWLWXDLJJATPK-KLRWXFGGSA-N 432.604 5.556 30 1 IKEF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587121859 NVKJTOOCWBJBMA-UHFFFAOYSA-N 436.315 5.876 30 1 IKEF C[C@H](CSc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857566086 AOFKYXCQMQTNPZ-LLVKDONJSA-N 448.388 5.843 30 1 IKEF O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3ccc(Cl)cc3)cc2)c(F)c1 1911578071 OHYCBHCDWLZBFD-JOCHJYFZSA-N 440.902 5.728 30 1 IKEF CC=C(C)C(=O)c1c(O)c(C(=CC(=O)O)c2ccccc2)c2c(c1OC)C=CC(C)(C)O2 2356460078 ITDQXOISWWDOGP-UHFFFAOYSA-N 434.488 5.250 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C 2356596813 QFUDFDUDEXELJE-FIQAVBOHSA-N 442.728 7.306 30 1 IKEF C=C(C)[C@H](C)CC=C(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356635432 ZCOFHRIQUCMETF-SCCJLXPCSA-N 438.740 8.335 30 1 IKEF CC(C)CC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26469427 CXOGVWIYGNWLIB-IHNPJZQOSA-N 436.434 5.239 30 1 IKEF C=CCN1[C@H]2CC[C@@H]1CC(N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(O)c1)C2 28264769 WUITXQXCDIWJTG-HCGNOCCLSA-N 433.596 5.194 30 1 IKEF COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ncc[nH]4)ccc23)c1 28334923 MDSIWJSHFYGHPW-HWKANZROSA-N 436.302 6.059 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2cccc3ccccc23)c2cncn2C)ccc1C#N 28358811 VUGCVJYZZQMGEQ-SSEXGKCCSA-N 443.550 6.727 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC 36349442 AOOJWKDKXYWMGH-UHFFFAOYSA-N 449.676 7.912 30 1 IKEF Cc1ccc(/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 72186353 GLDHICOCMCLQQC-CJNGLKHVSA-N 436.383 6.429 30 1 IKEF CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95571718 WYHUPOLWGOCERL-SANMLTNESA-N 443.587 6.157 30 1 IKEF C[C@@H]1[C@@H]2C3=C/C(=N\c4ccccc4)CC[C@H]3[C@H](Cc3ccc(Nc4ccccc4)cc32)N1C 169717582 QNAKSWSEYGALJK-VZFAVVQXSA-N 433.599 6.882 30 1 IKEF C=C1CC[C@@H](O)C(C)(C)[C@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 238740716 OPDQSNQDIGJUIR-PAPAJTGESA-N 426.729 8.789 30 1 IKEF COC1=C(OC)[C@@H](OC)[C@@H](C/C=C(\C)CC/C=C(/C)CCCC(C)(C)OC)[C@@H](C)C1=O 238786904 ZYUOTGLGTVKSJN-QONNBDSUSA-N 436.633 5.999 30 1 IKEF Fc1c(F)c(F)c(/C=C\c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c(F)c1F 587133756 BUFQBHIXMOEVOL-UPHRSURJSA-N 428.666 5.981 30 1 IKEF CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)CC2=O 587492292 BTGLMFYJAQMEIF-XMMPIXPASA-N 437.948 6.035 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/c2cccc(OCCCC#N)c2)N1 587736000 XUEYSKTVTUOEST-GENHVZMYSA-N 443.360 5.734 30 1 IKEF CCCCCCCCC/C=C1\C[C@](CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O 1772581278 WMOCKUYLGCVFJM-DKGRHVEHSA-N 441.568 5.080 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2F)[nH]c2ccsc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c1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2cc(C#N)ccc2n1 586068 IGGLDYAOSSEPJI-UHFFFAOYSA-N 432.487 5.095 30 1 IKEF COc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)cc1 13559177 DRIXLVGOZDWKFA-MHZLTWQESA-N 434.499 5.145 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccn4)ccc23)c(Cl)cc1Cl 14945506 NMWUFADFHUXWKT-UHFFFAOYSA-N 445.309 5.960 30 1 IKEF CCCCCCCCCCCC(=O)O[C@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O 44221015 XWEGFMIZYWVUNE-QFIPXVFZSA-N 440.580 6.195 30 1 IKEF N#Cc1cccc(NC(=O)Nc2ccc(-c3csc(-c4nc5ccccc5[nH]4)c3)cc2)c1 45195929 QNIVCXWDGIMIQQ-UHFFFAOYSA-N 435.512 6.474 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 49035408 ZLENBWJAVXIUQZ-GSNUFDMHSA-N 442.728 7.450 30 1 IKEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1 64527809 ZUZQYYJWAMLOAJ-PKNBQFBNSA-N 433.338 5.562 30 1 IKEF CCCCCCCCCCCCCCOc1cccc(C[N+](C)(C)C)c1C[N+](C)(C)C 72105355 LXIAHJSRGWGAMM-UHFFFAOYSA-N 434.753 7.179 30 1 IKEF CC1=CC(=O)C(C)=C(CC[C@@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C1=O 85999400 ITLZIXCIULJMPV-TYPXCFOJSA-N 432.689 7.371 30 1 IKEF in-man C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@]21C 96086229 WJRKSWSWERNJOC-HXLHWMEPSA-N 442.728 6.996 30 1 IKEF in-vitro C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 100829608 XTQQLVJPORCMAK-GYUVNQMUSA-N 430.585 5.206 30 1 IKEF endogenous,in-man C(/C=C/c1ccccc1)=N/[C@@H]1Oc2ccccc2C[C@@H]1c1noc(/C=C/c2ccccc2)n1 103190048 MNMVUPHPSGFSQJ-ZHSGUDPPSA-N 433.511 6.069 30 1 IKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118915258 HPCOTHKWIJPKNI-XRBICKQFSA-N 440.712 7.348 30 1 IKEF in-vitro C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)c1cccc2ccccc12 253633096 DJVGYSGUHKDBEY-HFIMRAJRSA-N 427.588 5.938 30 1 IKEF CC(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255197033 ATPZIPUWPLGOBN-GOZQRRAASA-N 438.696 7.412 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)(C)C 257467005 KRMCRDNDVNGZDL-OGEAITKESA-N 426.729 8.191 30 1 IKEF endogenous,in-man Fc1cc(F)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1Br 587137858 OTZMIFMCZQWZGC-UHFFFAOYSA-N 445.107 6.308 30 1 IKEF CCCc1c(O)ccc2c1OC1(CCC(C#N)(c3ccc(Cl)c(Cl)c3)CC1)CC2=O 587460873 HGFUWECHBUJYPI-UHFFFAOYSA-N 444.358 6.391 30 1 IKEF N#CC[C@@]1(c2ccc(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547915 VJAKNMYZMCYIKZ-UGKGYDQZSA-N 426.255 5.470 30 1 IKEF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21 653856203 GKSFNNRWMZNZAQ-UHFFFAOYSA-N 444.416 5.435 30 1 IKEF CCCCCCCCCCCC[C@@H]1CC[C@]12c1c(ccc(OC)c1OC)C[C@H](C)N2C 962620465 IEGXLMAAPPXDEO-ZQIDGUAPSA-N 429.689 7.497 30 1 IKEF CCOC(=O)Nc1cc(C(F)(F)F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c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in-vitro CCCCOC(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 1644584 OEIBAUGUVZBMHC-UHFFFAOYSA-N 426.279 5.465 30 1 IKEF Fc1ccc(N(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1 13437284 FGBCKWDHROIUKV-UHFFFAOYSA-N 448.426 6.055 30 1 IKEF CONC(=O)c1c(OCCOc2ccc(-c3ccc(C#N)cc3)cc2)ccc2ccccc12 27101406 JTVUPWROGYERPT-UHFFFAOYSA-N 438.483 5.127 30 1 IKEF C=C1CCC(C)(C)[C@@H]2C[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]12 34106695 WZNULLZQWFAQJO-PNZOOJBUSA-N 426.729 8.025 30 1 IKEF CCCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 44157093 SBDAPIWFIVQKQY-UHFFFAOYSA-N 429.653 5.952 30 1 IKEF CCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)(O)OCCN 44201841 QRMISIYMISPEIM-HXUWFJFHSA-N 436.574 5.065 30 1 IKEF N#Cc1cccc(-c2ccccc2Cc2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)c1 45390245 SYRMYDRBDXUBHO-UHFFFAOYSA-N 428.488 5.706 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238736770 GFTSVPYPUNKPOP-XUBBATAASA-N 428.701 7.204 30 1 IKEF C=CCc1c(-c2cccc(C(F)(F)F)c2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586992527 GTCUBTAKBYCQCR-UHFFFAOYSA-N 429.441 7.169 30 1 IKEF O=C1C[C@H](/C(Cl)=N/Nc2ccc(Br)cc2)Oc2c1ccc1c2CCCC1 587499833 VLOSIHDXYUISLH-FCZGTTMTSA-N 433.733 5.326 30 1 IKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503086 HEQKTHFCASERGA-BHBYDHKZSA-N 435.567 6.518 30 1 IKEF CCc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587625959 NWTVQRBZJVMGLL-UHFFFAOYSA-N 435.314 6.937 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)cc2Cl)N1 587692265 GMBPMLOMWVZTHH-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587767060 QBVMNCVEZMWDCD-HJPURHCSSA-N 442.376 5.270 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(Cl)nc(Cl)c2c1 587886641 UTZKLIFKJVJPBG-UHFFFAOYSA-N 438.141 5.559 30 1 IKEF CC1(C)OB(CC[C@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)OC1(C)C 962646430 UOAHPLVRNDAJPC-YIXXDRMTSA-N 432.417 5.131 30 1 IKEF CCCCCCCCCCc1ccc([C@]2(C(F)(F)F)NCCc3c(C)ccnc32)cc1 963072665 UHJBNVHJWFDVDY-VWLOTQADSA-N 432.574 7.025 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)SCCS3)c2ccc(OC)cc21 1857633770 WLGUHZNASGGXLH-UHFFFAOYSA-N 446.726 6.783 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@]12C 2356410852 UHEYRGGPLGHYEO-RBOSYLLASA-N 440.756 8.415 30 1 IKEF C=C(CC[C@H](C)[C@@H]1C(=O)CN=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@H]1CC3)C(C)C 2356467953 LIAHCFXFXZCVJN-NFAWJWQFSA-N 425.657 6.313 30 1 IKEF CC1(C)CCC[C@]2(C)C(=O)CC[C@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@@H](O)C[C@@H]12 2356681591 ZGAZLDOAFMUNOH-GPDPBRGFSA-N 426.622 5.467 30 1 IKEF CC(=NO)[C@@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356746571 DSFGOUABGWEHRO-LGFHGFGYSA-N 449.591 5.772 30 1 IKEF C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@@H]1[C@H]23 2356780476 XIPCDAZBXJUMEP-QTNOMNBHSA-N 426.685 7.198 30 1 IKEF Cc1cc(C)c(-c2cc([C@H](C)O/N=C\[C@@H](C)[C@@H](OCc3ccccc3)C(C)C)on2)c(C)c1 3965418 KZAPMFXANJFWBO-WBWGUXCMSA-N 448.607 7.208 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2C1 14510293 IFVLEXPVJXHCAY-AFIOZNGESA-N 440.712 7.348 30 1 IKEF endogenous,in-man C=C(C)[C@@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@@H](c1c(O)cccc1O)CC2=O 15212515 COKUCRXLRIRZQM-QMHKHESXSA-N 438.520 5.610 30 1 IKEF biogenic CC(C)CC(C)(C)c1ccc(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 68575663 MVTRALLNVAWSDD-UHFFFAOYSA-N 438.330 6.589 30 1 IKEF biogenic CC1(C)[C@@H]([C@](C#N)(OC=O)c2cccc(Oc3ccccc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F 70454986 ZDMGTJPVWLSUND-DDATURGBSA-N 449.856 6.328 30 1 IKEF biogenic,in-vitro C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937477 FVWJYYTZTCVBKE-JMYCUHHTSA-N 442.728 6.997 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC2CCCCC2)[C@@]13C(=O)O 195299216 DLWRDRDEEBDOMZ-IZBGGNPFSA-N 427.585 5.246 30 1 IKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C(=C)[C@@H]1O 218627567 ZEVBNQULIOXDBE-GRWNVBJNSA-N 428.657 5.871 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 257418151 FPGXQODNUNHTTC-GCEUSDBHSA-N 426.729 8.191 30 1 IKEF endogenous,in-man CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H](N(C)[C@H]1CCCc3ccccc31)C2 261097581 FRZRQGVRAANXRI-XXBNENTESA-N 435.637 5.861 30 1 IKEF COc1cc(C(=O)/C=C/c2cc(O)ccc2O)c(O)c2c1O[C@](C)(CCC=C(C)C)C=C2 473110374 VSHVGAUGDJWOFM-QGVYAHRCSA-N 436.504 5.619 30 1 IKEF C[C@@]1(c2cccc(-c3cccc(C#N)c3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569536 GIVUZEOZWAVWFY-NAKRPHOHSA-N 433.463 5.808 30 1 IKEF N#Cc1cccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2O)c1 587571851 MSJBGPYHZKWCSF-WNCULLNHSA-N 435.435 5.339 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@]2(C#N)Cc2ccc(F)cc2)N1 587732189 IDZPWVUXXFPBIU-ZLUZWTFRSA-N 431.324 5.393 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCCC 587795052 QBZZVTDLEXAGQP-RCDICMHDSA-N 448.376 5.738 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Cl)nc(NC2CCN(Cc3ccncc3)CC2)c1 1772604809 WYZVEMYGCLUVLS-UHFFFAOYSA-N 447.970 5.487 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(I)c1OC 1772652097 OOCLSYBZQFWYMX-JXMROGBWSA-N 444.268 5.358 30 1 IKEF C=C[C@@](O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356789406 DGOPXDHPAMGEFE-BLSCXROTSA-N 426.685 7.124 30 1 IKEF C#C[C@H](O)C=CCCCCCCC#CCC=C[C@H](O)C#CCCCCCCC=C[C@@H](O)C#C 2356808081 YLBILQOUQFOMEY-DTXPUJKBSA-N 448.647 5.082 30 1 IKEF O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1N/C3=N\C1CCCCC1 36383152 ANGLXXISCCUKLR-XZCZZWIYSA-N 441.019 5.458 30 3 IKEF N#Cc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)cc1 200476010 MCHUBYXNEHQIOS-UHFFFAOYSA-N 437.546 7.231 30 3 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@@H](c1cc(O)ccc1O)CC2=O 14760137 ZJKKLHCVHLKAGC-UPCLLVRISA-N 438.520 5.610 30 1 IKEF biogenic CCc1cccc(N(C)/C(N)=N/c2cc(SC)cc(C(F)(F)F)c2Br)c1 27428204 HNEFAYIFNSJNPC-UHFFFAOYSA-N 446.336 5.835 30 1 IKEF Cc1ccccc1-c1cc([C@H](OCc2ccc3ccccc3c2)c2cncn2C)ccc1C#N 28353132 LXHOIODOXUAYAA-PMERELPUSA-N 443.550 6.727 30 1 IKEF Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@H](C)C[C@H]4[C@]3(C)CC[C@]12C 38800324 DONGTFGGMDGRAV-ZLPWHUKASA-N 436.592 6.008 30 1 IKEF biogenic,in-vitro C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 38801090 CPFUJAKVJBYWJA-BTRWLOMLSA-N 448.603 6.316 30 1 IKEF biogenic,in-vitro C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NCC45CC6CC(CC(C6)C4)C5)CCC[C@@]23C)C1 40424020 PQFNGPLIFDHHQQ-PMFBIFCRSA-N 449.723 7.454 30 1 IKEF CCCCCCCCOC(=O)NCCCCCCNC(=O)OCCCCCCCC 49722723 ICVPGHUJIKSPFD-UHFFFAOYSA-N 428.658 6.720 30 1 IKEF C[C@H]1CCc2ccccc2N1/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1 72180191 NAYNXFVCZCFGTF-IMDVLZOJSA-N 429.520 5.565 30 1 IKEF C=C(C)CN(CC)c1nc(NC[C@H](C)c2ccccc2)nc(Oc2ccc(OC)cc2)n1 82066600 IMWDFGQVYPPOMO-IBGZPJMESA-N 433.556 5.291 30 1 IKEF COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccccc1 100429307 ZDKZIFJIVAQYPG-DIRPYQRSSA-N 438.936 5.850 30 1 IKEF Cc1ccc(CS(=O)(=O)/C(=C/c2sccc2C)C(=O)c2ccc(Cl)cc2)cc1 101658819 LSYIDELFSJQCFU-FYJGNVAPSA-N 430.978 5.857 30 1 IKEF C=CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)OCC)cc1 103243949 LKUFXELKBVGIKQ-UHFFFAOYSA-N 439.537 5.241 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1C(F)(F)F 103910125 DLZKZCCFKWBMRP-MASSPIFQSA-N 447.478 6.142 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 238734053 HSSMPUPUFBWVGD-NDDUEHJASA-N 428.701 6.916 30 1 IKEF CCCCCCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1 299868419 RIAFZRJGYLQKKY-UHFFFAOYSA-N 437.744 5.100 30 1 IKEF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587121418 BWCOVGMOXDDBPW-UHFFFAOYSA-N 435.818 5.481 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc(C#N)cc3)nc2)N1 587772109 NMPPZFWIIIRRFV-MCMMXHMISA-N 438.300 5.271 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Cl)nc2[nH]1 587963309 SKICUMGDKZAQOC-KNGCJLJISA-N 428.020 6.548 30 1 IKEF COc1cc2c(cc1OC)[C@]1(C=C(B3OC(C)(C)C(C)(C)O3)CC(C)(C)C1)N(C)[C@@H](C)C2 962560462 CDORLBMUPVRYLF-MRDQGFSESA-N 441.421 5.153 30 1 IKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C 2356386624 QEACUYQTRMGOSD-BQJJTXKDSA-N 440.712 8.263 30 1 IKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@@H]4CC[C@]5(C)CC(=O)CC[C@@H]5[C@]4(C)CC[C@]3(C)[C@H]2C1 2356699624 YZVCEBRTKZFQBW-FEEYEOOQSA-N 426.685 7.390 30 1 IKEF C=C(C[C@H](C)[C@H](C)C(C)C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798287 PBQVTPLZCQBCFN-VJMUYSFKSA-N 428.701 6.916 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO 2356809335 AQDGFQVOOUYFIC-JEMKKXPGSA-N 448.688 5.147 30 1 IKEF CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)OC[C@@H](O)CO)cc1 44247022 MHXVGOOTYSSZKV-SANMLTNESA-N 449.676 6.114 30 1 IKEF C/C(=N\OC(=O)[C@@H]1CCCNC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 84690864 FJPCGIRADICRQP-HBWFSEFLSA-N 440.628 5.053 30 1 IKEF Cc1ccccc1CO/N=C/[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101383125 IRCWZGVXWBZGSV-GPMVRYHGSA-N 449.591 5.422 30 1 IKEF COc1ccc(CO/C(O)=C2/C(C)=NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Cl)c2)cc1 103634748 WPTJYRZRANQNMU-KJHJVXMBSA-N 437.923 5.900 30 1 IKEF CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 119272995 PKESXWKAOMUZDM-UCENTVSCSA-N 430.673 5.785 30 1 IKEF in-man CC1(C)CC[C@H]2C(=O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@@H]2C1 238751753 AZOKEOZPQPWLEV-ZBXTWRGDSA-N 440.668 6.137 30 1 IKEF C/C=C1\C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C 255262023 RAXVMQSGYOTCDT-DJPCPANOSA-N 427.629 6.049 30 1 IKEF N#CC[C@@]1(c2ccc(Br)o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324087 OVSNSGQMXSOIQC-CTNGQTDRSA-N 442.240 5.055 30 1 IKEF CCCn1c(C)cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587343027 RASFHDOMBUCCBA-AZGAKELHSA-N 432.495 5.528 30 1 IKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529890 RKOJEAVIVSTBHJ-ZOHSASEBSA-N 442.599 6.475 30 1 IKEF O=C(O)c1cccc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccccc3)[nH]c12 587637349 HBARRGMTCXHLCG-UHFFFAOYSA-N 433.279 5.549 30 1 IKEF O=C(c1ccccc1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12 587645356 RSSJKRGLDAIHNQ-UHFFFAOYSA-N 434.267 5.597 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587705747 OJBIXBXJSWBFLN-AYLIAGHASA-N 441.127 5.252 30 1 IKEF CC(C)(C)OC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897528 HXTQTYFRROGJQR-UHFFFAOYSA-N 439.364 5.112 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]45C[C@]35CC[C@@]12C)C(C)C 685935952 HUNLTIZKNQDZEI-DMSILOSBSA-N 426.729 8.025 30 1 IKEF biogenic,in-vitro COc1ccc(Oc2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)cc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c2cccc3ccccc23)CC(=O)C(Sc2cc(C)ccc2C)=C(O)O1 28466867 ZFRCOJYVABAXIU-HHHXNRCGSA-N 432.585 7.047 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H]1C[C@](C)(O)C(=O)O1 33953861 IJNDMZIDDKVXHR-HIPAYCOGSA-N 428.613 5.249 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2cc(C=O)c3cc(C(=O)O)ccc32)cc1 36310620 ZWWMPCBWNHQSJR-UHFFFAOYSA-N 449.547 5.703 30 1 IKEF CCCCCCCCCCCCCC[C@H](CN(CC)CC)NC(=O)CCCC(=O)O 43426927 REGJGSRWCDYHLS-HSZRJFAPSA-N 426.686 6.159 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccs4)[nH]n3)ccc2Cl)c1 68245358 QSAWJDNKFPMGBM-UHFFFAOYSA-N 442.327 6.688 30 1 IKEF C=CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cc2ccccc2n(CC=C)c1=O 84712862 JUVMSRYWTOPDKX-MHZLTWQESA-N 437.543 5.354 30 1 IKEF CCCCCCCCCCCCOC(=O)[C@@H](C)c1ccc2c(=O)c3ccccc3ccc2c1 138584653 NCKPQBLQBRGMQL-QHCPKHFHSA-N 446.631 7.921 30 1 IKEF N#C[C@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(CCc4ccccc4)nc23)C1 169312994 ZVFNLGGYPLOHMC-LJQANCHMSA-N 425.511 5.289 30 1 IKEF COc1ccc([C@]2(C[C@@H](C)C#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336362 MVWQXTWDJAOWNU-GCNYQIMJSA-N 431.463 5.344 30 1 IKEF CCc1c(C#N)c(S)nc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2 587532811 OOMDBTJBHRMNFC-SANMLTNESA-N 432.589 5.516 30 1 IKEF N#C[C@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549446 QABMVZCXFSVHSE-CNNODRBYSA-N 443.352 5.130 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(-c3ccccc3)n[nH]c2c1 587885321 FCLZIHVNLRKZDM-UHFFFAOYSA-N 434.326 5.247 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(OCc2ccccc2)c1 587896256 OYFPEDQBQQYTPD-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF N#Cc1ccc([C@]2(c3cccc(CN4CC=CC4)c3)c3c(F)cccc3C[C@@H]3CCCN32)cc1 963097805 HPXIUZLMDVVVFQ-FIBWVYCGSA-N 449.573 5.382 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@@]21/C(=C\c2ccc(Cl)cc2)C(=O)c2ccccc21 963259048 QWZMSJMXCUBWIZ-OKPLFKEKSA-N 436.338 5.671 30 1 IKEF C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)c5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772642926 YTECOESGORVZBD-AAVGTOOWSA-N 430.636 6.646 30 1 IKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(C#N)cc1 1857559702 VIOGSMLASSPZNU-UHFFFAOYSA-N 448.611 5.578 30 1 IKEF CC(C)C1=CC[C@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356387975 MYASDPVYQHKPFE-RELYIRNGSA-N 438.696 7.412 30 1 IKEF CCCCCCC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356528187 UNGDDFDVVHFRQA-YPZLOKHQSA-N 442.640 6.217 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C(=CCO)[C@H]([C@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@]21C)C(C)C 2356792586 JWRJEOLXHGWEOF-WKCQOPHGSA-N 432.689 5.888 30 1 IKEF N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cc1 96271062 DCGUJHVTKLSRJF-UHFFFAOYSA-N 427.485 5.339 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1 103540354 WCHRJRRMCGQYLO-CQGUWYRNSA-N 438.387 5.826 30 1 IKEF CCCCCCCCOC(=S)S[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139301590 QEXCQSJKAYEWSP-IBGZPJMESA-N 445.481 7.326 30 1 IKEF N#Cc1ccc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2c1 144336486 RAOLSNVZAPAUKM-JOCHJYFZSA-N 437.469 5.281 30 1 IKEF C=C(CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 153345536 VSCQIKVLPQYCJG-NBXDYDPPSA-N 430.673 5.641 30 1 IKEF Cc1cc(C)c(-c2cc([C@H](C)ON=C[C@@H](C)[C@@H](OCc3ccccc3)C(C)C)on2)c(C)c1 254047129 KZAPMFXANJFWBO-IWHLBADBSA-N 448.607 7.208 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 261496012 GFGANDKVOKQAGH-ZZCSGZEHSA-N 426.685 7.268 30 1 IKEF endogenous,in-man FC(F)(F)c1cc(CCc2nc3cccc(C(F)(F)F)c3[nH]2)cc(C(F)(F)F)c1 587110631 DNVWXPWANZJOIF-UHFFFAOYSA-N 426.282 6.405 30 1 IKEF Fc1ccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2c1F 587111791 PEMSNFWXRKGNDS-UHFFFAOYSA-N 442.309 7.213 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(O)cc2)cc1 587886623 UBCPQFKEUKGLGX-UHFFFAOYSA-N 426.299 5.202 30 1 IKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C#N)cc2)[C@H]1c1cccs1 1857559235 ICQGHZLNNKFZOB-XZOQPEGZSA-N 429.545 5.195 30 1 IKEF CC[C@@H](C)OP(=O)(N/N=C1\C(=O)C2=C(OC(C)(C)CC2)c2ccccc21)O[C@H](C)CC 1857597730 IYQLZZGJPQKETB-VKWPGRLQSA-N 448.500 5.601 30 1 IKEF COc1cc2[nH]c(-c3nc4n(n3)CCC[C@H]4c3ccccc3C(F)(F)F)cc2cc1C#N 1857619470 LXYWOOBKIKICMZ-INIZCTEOSA-N 437.425 5.251 30 1 IKEF C[C@](O)(CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857619507 QZPWREWAYQLLBG-KRWDZBQOSA-N 448.388 5.078 30 1 IKEF C[C@]1(C=O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(O)[C@@H]5CC[C@@]43C)[C@@H]2C1 2356387411 SNSBSDCLSSZWOF-LCIWDNGUSA-N 442.684 6.073 30 1 IKEF C=C1CC[C@@H](O)C(C)(C)[C@@H]1CCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C 2356541350 ANKPMKKGZZQDIC-FQLXRVMXSA-N 426.729 9.266 30 1 IKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@@]12C 2356584237 YFWAVLKJDNHXBZ-QJAUHYDCSA-N 448.559 5.514 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](C2(c3ccccc3)CCCC2)[C@@H](CC(=O)O)C1 2356779040 JXFMSYQRXUUOOG-GTNKKZTPSA-N 438.696 8.703 30 1 IKEF Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@](CCc3ccccc3)(C(C)C)CC2=O)c1 28477112 ABXKNNGMEKVIBB-MHZLTWQESA-N 438.633 7.129 30 1 IKEF C=CCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 49109386 NIJWKWFNQMAKSU-NTEUORMPSA-N 439.584 5.848 30 1 IKEF CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)O)CC[C@]3(C)O[C@H]3C/C=C(\C)[C@H]2CC1 64528345 XHVNCHKVWKNRKD-VWVBFNHJSA-N 440.580 5.245 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 85802128 QBTSBTDUYWYFAJ-OJVQTVQDSA-N 426.729 8.955 30 1 IKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(Cl)cc(Cl)c3)c2O)O1 95591016 OCIOEOPQPFHXHR-VQEXNLMWSA-N 443.370 7.506 30 1 IKEF C=C1CC[C@@H]2O[C@]2(COC(=O)CCCCC)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1 101660685 TWKVYSMRJGGUCX-YIJUDUOESA-N 434.617 5.093 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@H](O)CC2CCCCC2)[C@]13C(=O)O 102189495 UOSPDFYXOMWYMW-DSIQEVNRSA-N 428.613 5.242 30 1 IKEF C=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)/C2=C(/O)OCC)cc1OC 103890991 GRVMDVDGVRKIMS-OMSIWZRRSA-N 425.525 5.267 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](CC(C)(C)C)C2)[C@]13C(=O)O 169360153 RQGVBAXAGFGLBI-LHNNSMIJSA-N 441.612 5.492 30 1 IKEF CC[C@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2=CC[C@@H](O)CC2)cn(O)c1=O 198557561 BFJKFLDLQKCOHR-FUTNIPHOSA-N 441.568 5.033 30 1 IKEF CSC(=NCn1c(C/C=C(\C)CCC=C(C)C)c(C)c(=O)c2ccccc21)SC 205609630 IOISSMFNVJUMMP-NBVRZTHBSA-N 428.667 6.585 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)CON=C[C@@H](C)[C@@H](OCc1ccccc1)C(C)C 254012155 MWTCQRUHLHPMAV-JGPKDBRGSA-N 439.640 6.744 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4CCCc5c4[nH]c4ccc(C)cc54)[C@@H]3C[C@@H]12 504109547 LJQXLSPSQISBRZ-GTLVRYFRSA-N 432.608 5.758 30 1 IKEF biogenic CCCCCCCCCCCCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587099437 IOBYNEBVQOIJKG-UHFFFAOYSA-N 427.632 8.608 30 1 IKEF CCCCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520611 ARQSVCJTDBNAEE-PMERELPUSA-N 440.712 9.161 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587734823 WEZZGHXNSICWTP-FATZIPQQSA-N 439.303 5.425 30 1 IKEF COc1ccccc1-c1ccc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963188461 ASQHVZDSVQPVHW-VEEOACQBSA-N 444.578 6.749 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@@H](C#N)c1ccc(Cl)cc1)c1ccccc1 963639400 VBYGLBLOKJCWHO-GGZJYHEGSA-N 446.978 5.832 30 1 IKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@H](O)CCCCC 2356356851 DYMHHOYPAWJLPI-NEWJYFPISA-N 430.670 5.832 30 1 IKEF COC(=O)[C@@H](C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356380329 AXNGNMFNKLCSSZ-ALJRMCBZSA-N 426.641 6.526 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356638078 QQMJMPCYCIGUQX-YNDHZPTQSA-N 440.712 8.285 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356727443 OBPSJJZSNBBGAY-PGRSQGEKSA-N 440.756 8.415 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)O[C@@]1(C)CCC1=C2C(=O)C=C2C[C@@H](O)CC[C@@]21C 2356762685 MMDBFASABGRZQE-XOBNKZBWSA-N 442.640 5.495 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@]21C)C(C)C 2356799674 USMWUJPZDJDXKL-WHAQNVNYSA-N 428.657 5.801 30 1 IKEF O=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2cccc(OC(F)(F)F)c2)oc1O 12421503 DXHOEHWTSQHKKV-LIMNOBDPSA-N 426.734 5.048 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c(Cl)cc1Cl 14945469 HVWATHZADWONHL-NSCUHMNNSA-N 447.325 6.731 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350283 AIIXYCDTEGICEE-WYIKTGHGSA-N 439.603 5.204 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@@](C)(O)[C@@H](C)CO 38791512 HOAHUGFGTSIPSG-POJJHSAPSA-N 428.657 5.728 30 1 IKEF CCCCCCCCCCCCCCCC(=O)Nc1cccc(OP(=O)(O)O)c1 43443380 JIBNHCRZGHFLFW-UHFFFAOYSA-N 427.522 6.578 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@H]3CC[C@H]3C(C)(C)[C@@H](OC)CC[C@]43C)[C@H]12 255203296 CRNBAZYQFPUUPQ-CCCXIAFPSA-N 426.729 8.289 30 1 IKEF CCCCCCCCCCCCc1c(CC)nc2cccc3c2c1-c1ccccc1C3=O 587206980 PUQZTWJESZINFN-UHFFFAOYSA-N 427.632 8.472 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c1 587913763 GHRKOPBLFBZZBI-UHFFFAOYSA-N 425.834 6.114 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@]12NCCc1cnc3c(OC)cccc3c12 963060686 WBGPFVMYXYLZPD-YWEHKCAJSA-N 443.591 5.622 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356313350 WRDZSRNTPLFBER-JKJSMHCPSA-N 430.673 5.929 30 1 IKEF CC(=CCC1=CC(=O)c2ccccc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c2ncnc(N)c21)CCC=C(C)CC[C@@]1(C)C(C)=CC(=O)C[C@@H]1C 2356809062 ANDHEARKPRENRH-LVXARBLLSA-N 437.632 5.287 30 1 IKEF COc1ccc(/C(=N\c2ccccc2)Nc2ccc(OCCN(C(C)C)C(C)C)cc2)cc1 1853217 RZKDEOYYOPRASF-UHFFFAOYSA-N 445.607 6.383 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C\CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 13312646 BIADSXOKHZFLSN-WNRGDGHDSA-N 428.745 8.869 30 1 IKEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)c(F)c1)C1CCCCC1 13557888 XYCLZXJBXSHKAP-RXKZJVHISA-N 436.483 5.661 30 1 IKEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(C(F)(F)F)cc1 29489456 KAVYHQJTNNEIPJ-KRWDZBQOSA-N 436.528 5.628 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCO 100773870 HMYFTPQNKKROFX-LJAQVGFWSA-N 440.797 9.502 30 1 IKEF endogenous,in-man NCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 101277013 MDUAIDAOLDTZBB-ZHEAZQRLSA-N 434.754 5.378 30 1 IKEF N#Cc1ccc(NC(=S)N2CC[C@@H]3C[C@@H]2c2cc(-c4ccc5c(c4)OCO5)ccc23)cc1 101837480 IXLDQQKCIYBZJD-AUSIDOKSSA-N 439.540 5.585 30 1 IKEF CCCCCCCCOc1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2cc1Br 587093271 LAZPLEYVJPCMJP-STQMWFEESA-N 433.312 6.731 30 1 IKEF Fc1cc(C(F)(F)F)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587111096 OGIMWZSSJYFHIL-UHFFFAOYSA-N 444.272 6.544 30 1 IKEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)n(-c4ccc(Cl)cc4)c1C)[C@@H](C2)C3=O 587424492 ZYJMWPDTQUXYMJ-SQJMNOBHSA-N 432.907 5.313 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587735693 XFUDVJSHXAXIBS-WHEQGISXSA-N 429.333 5.046 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCCC 587797598 WILCEZUSRGNRQW-RCDICMHDSA-N 448.376 5.738 30 1 IKEF O=C([C@H]1Cc2ccccc2[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1)C(F)(F)F 962732205 YEGHRXBDXYNKDU-CABCVRRESA-N 441.293 5.459 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12 2356339408 LBTUMRYFDFRELU-OKSCYUFQSA-N 439.552 6.020 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356634363 FBRZVAQRLCVVBM-YFJAEYTASA-N 440.712 7.348 30 1 IKEF C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1 13485205 CPFUJAKVJBYWJA-MCPFUKIPSA-N 448.603 6.316 30 1 IKEF biogenic CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(Cl)c(Cl)c1 29489476 RWBCBBBWDYTZHQ-QGZVFWFLSA-N 437.421 5.916 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 29544693 QGPIUZIWMRUUCS-LBLVNCIISA-N 438.696 7.556 30 1 IKEF Oc1ccccc1/C=N/C1=C(c2nc3cc(Cl)ccc3s2)[C@H]2CCCC[C@@H]2S1 96915059 VBRBXZMKPVRVQF-IIYXNSHBSA-N 426.994 6.749 30 1 IKEF CC[C@@H](C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O 100898920 NKIIJKJDZMTKRK-LJQANCHMSA-N 430.569 6.953 30 1 IKEF Cc1ccc(C)c(/N=C2/N=N[C@]3(CCCCCCCCCCC(=O)OCCC3)S2)c1 103201158 QKTOYPUIIILTPB-QQYUXEJHSA-N 429.630 7.424 30 1 IKEF C#C[C@@H](O)/C=C\CCCCCCC#CC/C=C\CC#CCCCCCCCC[C@@H](O)C#C 108205887 JXQKKFJMXWVGJQ-FNYXZWPZSA-N 434.664 6.335 30 1 IKEF CCCCCCCCCC/C=C/[S@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729674 LYHIGQFCWYXMFF-NXVZURFXSA-N 434.598 6.420 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]12 255284581 YJZKLPDFWOFHEJ-SJRSVWODSA-N 426.729 8.025 30 1 IKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](c3cc4c5c(cccc5n3)CC4)CC[C@H]12 587215757 ULQUMONLZZEPCT-YYRQVMBRSA-N 425.616 6.949 30 1 IKEF N#Cc1cc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2cc1C(F)(F)F 587258565 NRUCQHZUCBNIJK-SFHVURJKSA-N 437.425 5.025 30 1 IKEF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)c(C)n1 587626622 YCOKDLLBEAPOTP-UHFFFAOYSA-N 439.306 5.845 30 1 IKEF Cc1cccc(Nc2cc(Oc3c(C)cc(C)cc3C)nc(Nc3ccc(C#N)cc3)n2)c1 653735552 LEZWZDBCLWNSKM-UHFFFAOYSA-N 435.531 6.861 30 1 IKEF CCOc1cc([C@@]2(CC#N)N[C@H](CC)Cc3c2[nH]c2ccccc32)cc(OCC)c1OCC 962952861 JUAJKVQKVFVDAN-XHCCPWGMSA-N 447.579 5.446 30 1 IKEF CCC(CC)n1ccnc1/C=C/C=C/C(=O)/C=C/c1nc2ccccc2n1C(CC)CC 1772570726 DSPVSEOEVCFHPY-CHRQCMQXSA-N 430.596 6.807 30 1 IKEF CCCCCCCCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O 1911576146 SNVPGPDGYGABMU-ATJXCDBQSA-N 439.596 6.499 30 1 IKEF C=C1CC[C@H](OC(C)=O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)CCCC(C)C 2356443962 FOXJLKMOTPKZBM-HMMTVVCQSA-N 426.685 8.190 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](C2(c3ccccc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c3c(cc(O)c(Cl)c3O)[C@@]23CC(=C(C)C)C[C@@H]13 2356796181 MXYVQGBXMBHBHE-PNTFMKQHSA-N 428.956 6.351 30 1 IKEF CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1C(C)(C)C=CC(=O)[C@@]21C 2356871816 YLKHZBZGHNOEES-BTCDYCJOSA-N 440.712 7.204 30 1 IKEF COc1cc(CCN(CCc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O 13487683 SZGYIDHTAGPDDH-UHFFFAOYSA-N 434.605 5.017 30 1 IKEF C=C1CCC[C@H]2[C@@](C)(C/C=C(\COC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)CC[C@@]12C 29398768 JBGPFGGWRXAJQC-NTJHJIJRSA-N 448.600 5.160 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)[C@H](C)CC[C@@H]12 33917166 NXAIHHHELDCRMP-ZOHJVCGESA-N 446.628 5.837 30 1 IKEF CC(C)=CCC/C(C)=C/[C@@H](O)[C@H](O)/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O 85846918 QVPQLWXTCHXBRT-KTLGNFHWSA-N 426.597 5.488 30 1 IKEF CC(C)c1ccc([C@H]2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Cl)cc4)c3S2)cc1 95604476 XQIZFIUKNZRONT-JOCHJYFZSA-N 429.976 6.845 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/OCC2CCCCC2)[C@]13C(=O)O 100990831 WHRMLJPTTVTFKA-BQOKWZMHSA-N 441.612 5.494 30 1 IKEF CC(=O)O[C@@]1(C)CCCC(C)(C)[C@@H]1CC(=O)/C(C)=C/CCc1coc(Br)c1 136343227 IZLCQKRXVCLETG-IDFXCDIHSA-N 439.390 6.028 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169302367 XEEOFGDMYYXUMT-JIKAXIMKSA-N 425.613 5.012 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 257609923 WQGXAWDJSVWIOJ-HWBZLNPGSA-N 428.745 8.271 30 1 IKEF endogenous,in-man CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)CC1 586880621 NYRLLTRYUPNHIO-QAQDUYKDSA-N 425.498 7.584 30 1 IKEF CCCCCCCCOc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1Br 586897245 WKERYQHMGHJPPH-UHFFFAOYSA-N 445.401 6.556 30 1 IKEF C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 653737755 SXNPXUJAUIINIU-GVQBJQPSSA-N 426.597 6.017 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(CCCC1OCC(C)(C)CO1)c1ccc(C#N)cc1 963237720 ZCQFGUOVYQUREH-MNNSJKJDSA-N 446.635 6.028 30 1 IKEF C=CCC(=O)N[C@H](/C=C/C(=O)OCC)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 1857553498 FCILIAYFKAHERW-RQWLHQTBSA-N 432.347 5.383 30 1 IKEF C[C@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356394454 AAXMYXKQQLLBQO-UHKDKCNQSA-N 442.728 7.380 30 1 IKEF CCCCCCCC=CC(=O)CCCCCCCCC[C@H](CCCCCCC)C(=O)O 2356475660 LMKTZOYZOYTOMH-SANMLTNESA-N 436.721 9.044 30 1 IKEF C=C[C@](C)(C=C[C@H](C)CCC=C(C)CC[C@H](C)C(=C)C)CC[C@H]1C(=C)CC[C@@H](C)C1(C)C 2356488583 SNGFEWKPDXFZSL-WRZLIUBLSA-N 438.784 10.499 30 1 IKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](OC(C)=O)C[C@@H]3CC[C@]12C 2356525657 XCTNIQRWNJZGMX-DIOGZTKDSA-N 440.712 8.270 30 1 IKEF C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C 2356603562 DTWHUIBEZJGCNK-IZWQVBLMSA-N 440.712 7.082 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@](C)(O)CCO 2356671802 LYABSYQMMCCERA-LJAQVGFWSA-N 440.797 9.502 30 1 IKEF CC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356854290 RNIWMCWDERIKJG-PQEFPPLASA-N 432.626 5.505 30 1 IKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C=O)CC[C@H]1C 29544407 TWHPXTKPYPWOTN-OOFVLADJSA-N 438.696 7.412 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CC/C(C)=C/C[C@H]1OC(=O)C=C1CO)COC(C)=O 38657424 QNRWFUMAJPIGRH-ZJKFFTLDSA-N 444.612 5.289 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)SCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791730 KGKMGJWJMWAPLE-DUVANUTGSA-N 448.713 5.800 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 39107566 PSWKLSOBPNHZSY-XOXUQEDASA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCC(=O)C(C)(C)C(=O)N(C)c1c(OC)cc(OC)cc1OC 43307774 QBHJURCDDSCKGH-UHFFFAOYSA-N 449.632 6.191 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC[C@@H](O)CO)cc1 43663822 MRYFQLXQVFYJJE-RUZDIDTESA-N 434.665 5.663 30 1 IKEF COc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 64503716 OJIPPHKUVQBFTE-KGENOOAVSA-N 447.339 5.700 30 1 IKEF CC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4cc(Br)ccc4O[C@@]3(C)CC[C@H]21 73333198 ZHZBPVCVFYVXMT-OFSQETHSSA-N 429.354 5.826 30 1 IKEF CC(C)=CCC/C(C)=C/CC[C@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84633858 JVDWWROPKLAPGD-OZNHMKNGSA-N 446.675 8.998 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCO 100773874 MTWCAGHCNATHOT-NDEPHWFRSA-N 426.770 9.112 30 1 IKEF endogenous,in-man N#Cc1c(-c2ccccc2O)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N 103199427 DLQHTIFWTPVZGM-UHFFFAOYSA-N 446.466 5.425 30 1 IKEF C=C([C@@H](C)CC)[C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118938642 OERZNDZNQUPHIT-ZIRDERNHSA-N 426.729 8.191 30 1 IKEF C=C(C)CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255195072 ANNIBMZPMMREFD-SBMHKAGSSA-N 428.745 8.415 30 1 IKEF N#Cc1cc(Br)c2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1 587272235 QLQMSGXLCMWPSH-UHFFFAOYSA-N 435.237 5.565 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(-c3ccccc3)cc2)N1 587731975 JUIAYGAUXQJTBP-UPCLLVRISA-N 435.340 5.947 30 1 IKEF CCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820687 QCQMAEAZYLCBPE-RXVVDRJESA-N 426.458 7.865 30 1 IKEF N#Cc1ccccc1[C@@]1(c2cccc(CN3CCCCC3)c2)NCCc2cc(Cl)ccc21 963390523 KOZQNFDWOQLRMH-MUUNZHRXSA-N 442.006 5.635 30 1 IKEF COC(=O)[C@@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356413055 LTTLIRHGLXHJJP-MXCUUPBYSA-N 428.657 6.606 30 1 IKEF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 2356473523 HXIUWYSJPGHECU-RYLSWYCFSA-N 428.657 5.657 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)C(C)C 2356553912 HQKKQHYDWOSZCJ-WQCNTHEPSA-N 426.729 8.191 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)[C@@H](O)C[C@@]4(C)CC(=O)[C@@H](C)C[C@H]4[C@@]3(C)CC[C@]21C 2356605295 AKEBCZVGDRGJGM-GKCOBXAGSA-N 436.592 5.393 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356712011 KFZWTDMJABGTQG-CVNBNVCSSA-N 426.641 5.625 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@]1(C)CCN(C=N)c2c(C)ncnc2N1O 2356825916 HGJMRBHAYMAWOY-BCPKVROLSA-N 439.648 6.135 30 1 IKEF CCN(CC)CC#CCCC1([C@@](O)(c2ccccc2)C2CCCC2)SCCCS1 13821723 RXEBVZUXHUCJMA-RUZDIDTESA-N 431.711 5.756 30 1 IKEF CCCCN(CCCC)CCOc1ccc(N/C(=N\c2ccccc2)c2ccccc2)cc1 27192239 CCEAEDHPRLVVGB-UHFFFAOYSA-N 443.635 7.158 30 1 IKEF CCCCCCCCCCCCCCCC(=O)Oc1cccc2cc([N+](=O)[O-])c(=O)oc12 43260382 BAXZAVXQFQFLEA-UHFFFAOYSA-N 445.556 7.088 30 1 IKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(OC)cc3)no2)c(Cl)c1Cl 45257886 IEDQOGDNEYFLPJ-UHFFFAOYSA-N 433.291 5.780 30 1 IKEF CC1=C2C[C@@]34[C@H]5C=C[C@]6(CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)CC41CCCC1)CCC[C@]61CN51 85548116 UZCREWMZGDIPCA-BPINQDCKSA-N 427.676 7.040 30 1 IKEF biogenic,in-vitro C[C@@H](NS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 95571745 SBLNAXUKAFTZPX-WNIQNGNASA-N 430.529 5.336 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 104023883 UVZLMYSAKMNUSA-OOTABYPPSA-N 425.525 6.042 30 1 IKEF C=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C\[C@@H](O)C1 169363489 USYVWERWVKDSSW-QJOBQRHKSA-N 435.608 5.521 30 1 IKEF C=C(CCC(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238734266 VXQQSAKRRWECNU-OJMNJZCNSA-N 440.712 8.126 30 1 IKEF 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IKEF CCCCCCCCCc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992035 SXYICBVITNSZKL-UHFFFAOYSA-N 449.594 8.112 30 1 IKEF Fc1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1Br 587093937 VFRJNZCMFLUDEH-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF CCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359026 ZISFTAKUSUOUNG-XNMGPUDCSA-N 426.572 7.570 30 1 IKEF N#C[C@]1(Cc2ccc(F)cc2)CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587568140 DBVFYXNQXUYDAS-DFCKQENNSA-N 429.447 5.168 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCCC2)cc1Cl 587878961 ZPBCHGGYYQJOEH-UHFFFAOYSA-N 435.782 5.348 30 1 IKEF COc1cccc(CC[C@]2(c3ccc(C#N)cc3)NCCc3cccc(-c4ccccc4)c32)c1 962674658 YKFQJYZCIIVSSI-WJOKGBTCSA-N 444.578 6.256 30 1 IKEF CCOC(=O)[C@]1(c2ccc(OCC)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195773 WMGRYMILKUDLHG-IAPPQJPRSA-N 440.543 5.015 30 1 IKEF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195780 WMGRYMILKUDLHG-XTEPFMGCSA-N 440.543 5.015 30 1 IKEF CCCCCCCCn1cc(CNC[C@H]2CCC3(CCCC3)O2)c2ccc(OC)cc21 1857631514 GNCCLNANGXOSSK-XMMPIXPASA-N 426.645 6.592 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1 2356400732 IJNDMZIDDKVXHR-GMOBVCPASA-N 428.613 5.249 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356478660 MEWYFWRPPPAWSI-XHCMHOMNSA-N 426.685 7.124 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)C(=O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 2356595509 JTWWGTAUNWXXCI-HQMDRAQDSA-N 440.712 7.204 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCCSC)C1=O 2356796062 MTMZQPWKOHTIQB-FYCLDYGYSA-N 431.642 5.366 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 4027387 XWMMEBCFHUKHEX-QSNZFTNHSA-N 426.729 8.025 30 1 IKEF CCCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl 13470099 SVBIASBVODEZOL-UHFFFAOYSA-N 432.307 5.963 30 1 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 14618180 AVJMTAKTBATOTJ-FDLIXQMRSA-N 438.696 7.722 30 1 IKEF endogenous,in-man CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1OC(F)(F)F 28822627 NECVZBRDVHPRID-JCMHNJIXSA-N 434.574 6.220 30 1 IKEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40395712 JJTPPGUNMJMPLY-QFIPXVFZSA-N 445.346 5.862 30 1 IKEF in-vivo C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](CCCCCC)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40564078 DCXFVNBGNQKMPY-FVQYDKHWSA-N 446.628 5.321 30 1 IKEF CCC/C=C/C(=O)CCc1cc(CCCOC2CCCCC2)c(O)c(OC2CCCC2)c1 85625207 VKZNDHPMAMOLLW-LFYBBSHMSA-N 442.640 6.854 30 1 IKEF biogenic,in-vitro C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]3C=O)C(C)C 95564198 ARROHAGMYMXOMB-MZGGDTHZSA-N 430.673 5.785 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119274392 IXHACUTUTOCSJE-YDGMRXBBSA-N 440.756 8.415 30 1 IKEF in-man CC(=O)O[C@H]1C[C@@H](c2ccoc2)[C@]2(C)CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]12 255197569 AZWYYPWDGDMTEO-LKEFPTRASA-N 438.608 6.319 30 1 IKEF C=CCOc1ccc2ccccc2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587802093 PVFYWSWDLNSLLS-FATZIPQQSA-N 426.329 5.930 30 1 IKEF Cc1onc(-c2ccc(Cl)cc2)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874752 FYKDYCABPIHTSM-UHFFFAOYSA-N 447.749 5.515 30 1 IKEF CCCOc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587901338 ZJEAJCQMARKFJI-UHFFFAOYSA-N 442.943 6.190 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(I)cc1Cl 587917747 PWZQIGYUCFLOLT-UHFFFAOYSA-N 437.491 5.660 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(NC[C@@H]2CCCO2)nc(Nc2ccc(C#N)cc2)c1 653687089 MCSBJCJGTVAMEK-QFIPXVFZSA-N 439.519 5.569 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356600797 ZDIOZVZEDPWUSX-KWXPLWQZSA-N 430.673 5.498 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(C)C 2356648585 IULLRLIZPZAIAB-DOIBMAMBSA-N 428.701 7.204 30 1 IKEF C[C@@H]1CO[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@]4(C)CC[C@H]4C(C)(C)C=CC(=O)[C@]45C)[C@]2(C)CC[C@H]13 2356771314 VOCLEAMVINKHOU-SLHBOWFGSA-N 438.696 7.222 30 1 IKEF C/C(=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557912 USBHSZPRMPADOE-AEJDXJHNSA-N 432.520 5.912 30 1 IKEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@@H](c1ccccc1)c1cccnc1 26027015 BEQOMUMUYUCLGG-XHXFFDMNSA-N 444.531 5.222 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(F)c(F)c1)c1ccc(C#N)cc1 27706778 GXYWBGKTKUECRM-SANMLTNESA-N 440.453 5.415 30 1 IKEF CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(C#N)cc1 28389800 XDEGXVBLHPSPBJ-UHFFFAOYSA-N 443.281 6.041 30 1 IKEF COc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1Cl 33377260 SOSZFTSUIHOAQS-FOKLQQMPSA-N 429.929 5.341 30 1 IKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@H](C)CCc3ccc(F)cc3)cc1OC2(C)C 45167308 HJPXNGOZYDYWTF-WOJBJXKFSA-N 447.594 6.167 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2sccc2c2ccsc12 169336948 DQCQALTWTYMBGU-XMMPIXPASA-N 445.738 8.392 30 1 IKEF CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cnc2c1c(=O)ncn2C 238787303 CNJKZJDRUNYOEY-JASPXPHPSA-N 436.600 5.455 30 1 IKEF Clc1cc(Br)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586913219 PRXNMZRLINCGRG-IBGZPJMESA-N 439.781 5.628 30 1 IKEF Fc1cc(F)c2[nH]c(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2c1 587113167 YODLZTNRWVACQV-UHFFFAOYSA-N 442.309 7.213 30 1 IKEF CCCCCCCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587794658 PIBKDJSLGABBLQ-MZNJEOGPSA-N 448.420 6.735 30 1 IKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/c2ccc(Cl)c(Cl)c2)c1)CCC=C(C)C 653739773 PHELZXRPIIEGDF-VITBCILZSA-N 427.415 8.821 30 1 IKEF COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCCCN1CCCc2ccccc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c2ccc(O)cc2)C(=O)c2ccccc2C1=O 96934154 LMFAIIWOTVLJMO-UHFFFAOYSA-N 442.558 5.242 30 1 IKEF Cc1cccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)c1 103173185 WYFUPIDLXBNOLU-LIMNOBDPSA-N 430.839 5.200 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CCC2CCCC2)[C@]13C(=O)O 194951667 NGPPPRFIYQVKDI-XBHDONRSSA-N 436.592 5.064 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(O)c1 238766630 OOHWDUHWHZYITI-UHFFFAOYSA-N 446.760 10.161 30 1 IKEF COC1=C[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]1O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@@H]12 473090263 NQJMRUHLBBKERP-HCUCJYKTSA-N 438.608 5.448 30 1 IKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(OC(F)(F)F)cc1 587625593 GIQBONIVOANDAM-UHFFFAOYSA-N 427.266 7.080 30 1 IKEF C=CCOc1cc(Cl)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587691140 CHXDCQYEOYOCAR-YBTHPKLGSA-N 440.740 5.439 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c2ccccc2cc2ccccc12 587877216 YOUOFYAKMKOJOK-UHFFFAOYSA-N 432.350 6.205 30 1 IKEF O=Cc1ccc(/C=C/c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883767 XCLFAZQPHVWRNV-BQYQJAHWSA-N 448.349 5.687 30 1 IKEF CCOC(=O)c1c(C)cc(F)c(C#Cc2cc(Cl)ccc2OC)c1Br 587915250 MSSWEPBDWZZTKB-UHFFFAOYSA-N 425.681 5.135 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCc1ccccc1)C(=O)O 1857549793 UXNVVKWCGHAZIW-RASRKNKNSA-N 443.672 7.226 30 1 IKEF COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3ccccc3Cl)C=C1C(C)=O)C2=O 1857641082 QZMOKFTXANCHGF-PMACEKPBSA-N 435.951 5.602 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](C)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356446230 BXLLKZRVYBOAGW-VVPBWYJFSA-N 440.756 8.272 30 1 IKEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(=O)C=C(C)C 2356684833 WOYMJHZBAHCGIL-OQEXXGAISA-N 446.628 5.366 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356787839 BRRGGMNLLHHDAY-WGNCKIQWSA-N 428.701 6.916 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@]12O 2356788758 CKFFPLRELSUIHH-DVKZYWMYSA-N 444.700 6.031 30 1 IKEF COc1cccc(/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)c1 34858498 FPUOAWILNNXNQZ-BJKOFHAPSA-N 425.488 5.375 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C 42875809 VLFARXJZJZUOGT-OPNCVHMMSA-N 436.592 5.681 30 1 IKEF CCCCCCCC(=O)OCC1(CC2=C(O)C(=O)c3ccccc3C2=O)CCCCC1 49680033 XNFRMLAJOMMETP-UHFFFAOYSA-N 426.553 6.122 30 1 IKEF CCCCN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)O[C@H]1C 71342016 SBXRBAWSMVSBLT-OCDQVXHZSA-N 433.617 6.220 30 1 IKEF CCCCCCCNC(=O)c1ccc2c(Br)c(OC(=O)N(C)C)ccc2c1 84687493 SNTXDCAUFNZZBA-UHFFFAOYSA-N 435.362 5.363 30 1 IKEF N#C[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95897470 CEQJVFWGURJRCC-DSITVLBTSA-N 441.531 5.473 30 1 IKEF CC1=CC(=O)C=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC(=O)C(C)(C)O)C1=O 95914445 LPKUYLCNVCJPTL-HDHMXJLPSA-N 426.597 5.921 30 1 IKEF biogenic,in-vitro N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1 101202367 OIJZGDHTGREJNF-UHGJSFDGSA-N 431.555 5.862 30 1 IKEF CC1=C(/C(O)=N/c2cccnc2)[C@H](c2ccccc2C(F)(F)F)C2=C(O)CCCC2=N1 103931185 KIICMNSOJRRPKC-FQEVSTJZSA-N 427.426 6.197 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118932773 RXVIHDNLTKWAIL-IOOSYORDSA-N 431.661 5.800 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1ccc2cc3ccccc3cc2c1 169336990 QSWPCJQVUBMILT-PMERELPUSA-N 433.680 8.269 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H]([C@@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 255287811 ZUDRQVXNYKACMX-NDZHMWSGSA-N 442.728 6.996 30 1 IKEF CC[C@@H](/C=C\[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257554551 UKMCCFHULJHJNS-AXNHKEBZSA-N 426.685 6.980 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCO[P@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1 299871971 ZPRBDRVNNUTXRC-KCWXNJEJSA-N 428.550 7.155 30 1 IKEF C=C(Cl)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587324452 QQEKZIONVHPEGF-UKILVPOCSA-N 438.882 5.937 30 1 IKEF Cn1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)n1 587625873 LDPOLXLPWBHITD-UHFFFAOYSA-N 429.242 5.351 30 1 IKEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(NC(=O)OC(C)(C)C)c1 587878706 QETJZCBMBRLSTG-UHFFFAOYSA-N 447.362 5.359 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Cl)nc2[nH]1 587963310 SKICUMGDKZAQOC-ZIIFMGCCSA-N 428.020 6.548 30 1 IKEF CCc1ccc(OCc2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)o2)cc1 963190436 FVBUVVNPBHYMNG-MFMCTBQISA-N 448.566 6.633 30 1 IKEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@](C[C@H](C)O)(OC)C[C@H]3C2=CO1 2356423505 BSWQHKGZQYRASI-SAHSNAJCSA-N 448.987 5.317 30 1 IKEF C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@@H](C)[C@](C)(O)CO 2356505327 AHSMWMWSJAPFEP-JPBIULQYSA-N 428.657 5.728 30 1 IKEF CC(C)[C@@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356535197 PKESXWKAOMUZDM-YOBGKGAFSA-N 430.673 5.785 30 1 IKEF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356566837 WLLNUCAYTNIDKH-OGMJMOSOSA-N 428.613 5.037 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@]1(C)CCn2c(=O)n(C)c3ncnc(c32)N1 14856917 VGMAAMQHMDBILW-XITLMBMTSA-N 437.632 5.283 30 1 IKEF biogenic Cc1c(Nc2c(C#N)cnc3sc(-c4cncc(CN(C)C)c4)cc23)ccc2[nH]ccc12 40410891 QGLALYPAHULRIM-UHFFFAOYSA-N 438.560 5.825 30 1 IKEF COc1cc(-c2c(C(C)C)cccc2C(C)C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 40860445 VOTVRUAOKKCDKI-GOSISDBHSA-N 442.607 6.027 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)c(C)cn2N(CCC)c1ccncc1F 44117546 PEQCQYWCZXAUJF-UHFFFAOYSA-N 440.563 6.222 30 1 IKEF C[C@@](O)(c1ccc(C#N)cc1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C 45288133 IENLGDURJWOKSY-DOEKTCAHSA-N 427.523 5.672 30 1 IKEF COc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1 45289083 FFNCYUFWSPYUFV-FIAZMKCYSA-N 440.624 6.215 30 1 IKEF C=CCN(CC=C)c1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 82066969 GOHBKZGMRNJIHG-IPJJNNNSSA-N 449.599 5.335 30 1 IKEF CCCCCC(=O)CC(=O)/C=C/c1cc(Cc2ccc3ccccc3c2)c(O)c(OC)c1 85596507 YMKMOHYAMPQFLH-WYMLVPIESA-N 430.544 6.267 30 1 IKEF biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc2ccccc12 169721079 RAKFWJWJWKXVEG-FWZRRKQWSA-N 446.484 5.314 30 1 IKEF CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253856455 ZDMOPYDSEMQQQO-BHPIBHKSSA-N 448.651 5.838 30 1 IKEF CC[C@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257633895 XWLHFTUCQDCSTJ-ODRRBZFRSA-N 444.700 6.175 30 1 IKEF endogenous,in-man C[C@@H](c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129323 HZIFVPGEFQOAOC-BYPYZUCNSA-N 449.157 6.570 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3cccnc3N(C)C)nc2cc1Br 587195448 HNGJKBUYPFEKCF-UHFFFAOYSA-N 445.405 6.193 30 1 IKEF N#CC[C@]1(c2ccccc2OC(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327759 HHNZGQATEFGFLH-XUZZJYLKSA-N 439.389 5.301 30 1 IKEF N#CCc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587610706 GQAVNZWSUCJUJD-BVAGGSTKSA-N 439.492 5.425 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(-c3ccccc3)[nH]c2c1 587886867 SBPOWXRANIKICO-UHFFFAOYSA-N 434.326 5.247 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(O)cc2[nH]1 587962999 ZLDITPIKQQPRFC-MDZDMXLPSA-N 426.689 9.019 30 1 IKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCc2cccc(OC)c2)(c2ccc(C#N)cc2)N1 962957220 OANIYHXXEHGSII-MUAVYFROSA-N 435.571 5.849 30 1 IKEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](C=C(C(F)(F)F)C(F)(F)F)N1 963172690 DNRWYTWVGFWAGE-NXEZZACHSA-N 441.677 5.050 30 1 IKEF CN1CCc2c(Br)cccc2[C@@]1(CCCC#N)c1ccccc1Br 963290103 TWHWYLHNSJHLCG-FQEVSTJZSA-N 448.202 5.637 30 1 IKEF CC(Nc1ccccc1Oc1ccc(Cl)cc1)=C1C(=O)CC(c2ccccc2)CC1=O 1857545849 FEHHJXIEACKXCQ-UHFFFAOYSA-N 431.919 6.534 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12 2356333478 RHFMSWIBMNZMLY-NTCNNDGISA-N 436.680 7.188 30 1 IKEF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356464333 GCHGDPVSONOHQE-NNZLPRQXSA-N 438.656 5.066 30 1 IKEF C#C[C@H](O)C=CCCCCCCC#CCC=CCCCCCCCCCC=C[C@@H](O)C#C 2356471100 KNPRZNJIIPJQLW-KYJUHHDHSA-N 436.680 6.888 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](C)C(C)(C)[C@@H]1CC3)C(C)C 2356608894 KBHVSNYZPRMDBJ-GPNWHZKCSA-N 438.784 10.000 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC(O)(O)N=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@@H]1CC3)C(C)C 2356613805 YVHRZITXBSARTE-YFFJBSSXSA-N 443.672 5.772 30 1 IKEF CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CCC)O1 2356617204 UIKGSXDREMPCSW-WRGVRERRSA-N 444.549 7.086 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356634362 FBRZVAQRLCVVBM-MLECPAKFSA-N 440.712 7.348 30 1 IKEF C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 14720222 XWMMEBCFHUKHEX-CFWDFKOPSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25994039 QPTWRYOQVNBAPE-HYRGMWTFSA-N 430.673 5.951 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 42875624 SWEUJTWPRYKNNX-FAHPQTNGSA-N 442.728 6.996 30 1 IKEF CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1 45497861 RVOMAHAFSWJNHJ-UHFFFAOYSA-N 430.899 5.908 30 1 IKEF CCCCCN/C(=N/C#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 84739519 UWWPBKIFKFFMOJ-UHFFFAOYSA-N 448.014 5.348 30 1 IKEF CC1(C)C/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc2O1 96272599 BFRNOQMQSFEEOO-DIBXZPPDSA-N 444.516 5.434 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119315230 IVRKNAACXHGMPI-AFBXKACLSA-N 426.729 8.025 30 1 IKEF in-man CC1(C)CC[C@]2(C)CC=C3[C@@](C)([C@H]4O[C@H]4[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 142611515 GFKNTGWFDUUSOI-DTKRTKFHSA-N 438.696 7.364 30 1 IKEF C=C(CC/C=C(\C)CCC=C(C)C)[C@H](CO)C/C=C(\C)CC/C=C(\C)CCCC=C(C)C 238738945 PZHZGNSCKVIFBY-UJERAUKKSA-N 440.756 9.823 30 1 IKEF C=C(C)[C@H]1CCC(C)=CCC[C@@](C)(Cl)[C@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 253782723 UAHZWYSHSHABFU-UEQSERJNSA-N 441.008 5.259 30 1 IKEF C[C@H](C#N)c1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570597 OLEBLJCCIIUANR-HRUHZFIUSA-N 447.490 5.925 30 1 IKEF Cc1cc(Cl)cc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-c3cccs3)[nH]c12 587624278 JCSQVJDUMHQTDN-UHFFFAOYSA-N 443.771 6.874 30 1 IKEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1-c1ccc(Br)cc1 587628189 JMQNACMAJFWFJE-UHFFFAOYSA-N 442.719 6.669 30 1 IKEF Cc1ccccc1[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587736257 ZLTWOYZPPXYRPP-UPCLLVRISA-N 435.340 5.594 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#Cc3ccccc3)s2)N1 587847955 NCYCANKSSVHVHS-JLCFBVMHSA-N 426.354 5.673 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(Cl)cc2)cc1 587883628 PTPBEPQOYXFKQW-UHFFFAOYSA-N 428.746 6.024 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(N)=O)cc2[nH]1 587965120 NYKOXQBHUXKDIP-MASYSSOZSA-N 435.612 5.598 30 1 IKEF Cc1ccc(/C=C2\CN(Cc3ccc4ccccc4c3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 1772600597 LREPPWLUJRMJNW-HRTPUDOWSA-N 443.590 7.009 30 1 IKEF CNCc1cn2c(-c3c[nH]c4ccccc34)cc(-c3ccc(F)cc3Cl)c(C#N)c2n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in-man O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(F)cc1 13489814 SORBRPHLFXAGON-UHFFFAOYSA-N 431.307 5.543 30 1 IKEF CC(C)CC(=O)OCCC#Cc1ccc(-c2ccc(COC(=O)CC(C)C)s2)s1 14488891 KWTCTHJCQNSERL-UHFFFAOYSA-N 432.607 5.897 30 1 IKEF biogenic CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(/C)CC/C=C(/C)CC[C@H](O)/C(C)=C\C[C@H]12 33955307 VRGWBRLULZUWAJ-XFFXIZSCSA-N 444.612 5.757 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)C[C@@H]4O[C@]45[C@H](CC[C@H]4C(C)(C)CCC[C@@]45C)[C@@]3(C)CC[C@]12C 38991467 IGKBLEWOHNKDGR-LGZDUZPHSA-N 426.729 8.265 30 1 IKEF CC1(C)C[C@H](N/C(=N/C#N)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1 45354393 ZXZPYYOWNSYDPR-INIZCTEOSA-N 433.737 5.243 30 1 IKEF C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCc1ccccc1 85630090 WVDDKWWZSZONMU-ZCHVWDMZSA-N 434.620 7.211 30 1 IKEF biogenic,in-vitro CCCCCCCN(CCCCCCC)C[C@@H](O)c1ccc(Cl)c2c(C)ccnc12 169338056 GSAFLOABLGMXKL-XMMPIXPASA-N 433.080 7.473 30 1 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12 238750945 XTQQLVJPORCMAK-NCCRRPCHSA-N 430.585 5.206 30 1 IKEF Cc1ccc(C2=NN(c3nc(-c4ccc(C#N)cc4)cs3)[C@@H](c3ccc(F)cc3)C2)s1 299855668 BFCDHZJKRGNSJI-JOCHJYFZSA-N 444.560 6.547 30 1 IKEF C=C[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587678290 JAXHTLRRNAUWNN-ZMZPIMSZSA-N 425.139 5.315 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=N/Nc2ccccc2)(c2ccccc2)N1 587749627 PTLHQCWQYRKFHO-OBEWQBEUSA-N 438.344 5.464 30 1 IKEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]c(C(=O)O)cc2c1 587888330 GKLLNKBZKAZKHM-UHFFFAOYSA-N 443.330 5.007 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccn3c2/C=C/C(=O)O)cc1 587906902 YNKPGKDDWZKFRE-WYMLVPIESA-N 428.875 5.161 30 1 IKEF N#CC[C@]1(c2cc3cccnc3s2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962951646 IGDIMDNTGKUMLV-JOCHJYFZSA-N 443.494 5.124 30 1 IKEF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC#N)c1ccccc1Oc1ccc(Cl)cc1 963632732 GWHOPJNLUXYHCL-WGDIFIGCSA-N 448.950 5.841 30 1 IKEF COc1ccc(Nc2ncnc3c2[C@@H](c2cccc4ccccc24)C2=C(CCCC2=O)O3)cc1 1772642195 YUGQPFRHZHKUQV-DEOSSOPVSA-N 449.510 5.913 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)CC1=CC3=O 2356325258 NWWFNBWEOSOPAK-LEICEDTFSA-N 426.641 5.769 30 1 IKEF COc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)C=Cc1cc(O)ccc1O 2356475190 RTZDSYGSULAQPX-UHFFFAOYSA-N 438.520 5.649 30 1 IKEF CCCC[C@H](CC)CNC(=O)[C@@H](CCSC)Nc1nc(-c2ccc(C#N)cc2)cs1 82195177 RCBBZODSUBFKIX-FXAWDEMLSA-N 444.670 5.548 30 1 IKEF CC1(C)CC(=O)C(=C\c2cccc(F)c2C(F)(F)F)/C(=N/c2cc(C(F)(F)F)n[nH]2)C1 95872426 KOGBUHLTZCVYSP-XZYFGMBOSA-N 447.354 6.132 30 1 IKEF C/C=N/c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 98082637 QROWHOTZEVMHMR-KLCRIKRISA-N 449.562 5.997 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 195138071 OPEDKDZTBILGTO-OGTRRYSJSA-N 430.677 5.601 30 1 IKEF CCOC(=O)[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195352255 FRHPCBSWLROSRO-ZBKOVILJSA-N 428.532 5.214 30 1 IKEF N#CC[C@@]1(c2cccc(OC(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330192 NAWIBNFBZXCABV-QPPBQGQZSA-N 439.389 5.301 30 1 IKEF CCCCCCCCCCC[C@@]1(CC(=O)OC)CC(=O)c2ccc(O)c(CCC)c2O1 587478351 JATBBLJPLSZVJM-SANMLTNESA-N 432.601 6.533 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@H]3[C@H]12 2356489394 WCIMQPOTZUMZML-UUTYSFKMSA-N 442.684 6.699 30 1 IKEF C[C@@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C[C@H](O)[C@]3(C)CC[C@]12C 2356519670 LNNWSVKNXMQWRK-YTTZBCRJSA-N 440.712 7.204 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@@H]4C[C@@H]5CC(C)(C)CC[C@]5(C)C[C@]4(C)[C@H]3C(=O)C[C@]12C=O 2356587902 BPMGUIIFKGMDLF-OUMYSXPMSA-N 440.668 6.425 30 1 IKEF C=C(CC[C@H](C)[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]2(C)C1)C(C)C 2356608291 KHFAAQBEUXOQJX-RYPHYXACSA-N 440.756 8.415 30 1 IKEF C=C(C)[C@@H]1CC[C@]23CC=C[C@H]4[C@]5(CC[C@@H]6CCC[C@]67CCC[C@@]75O)CC[C@@]42C=CC(C)=C3C1 2356709606 MDSBAMQGNUWNOS-OQJYJGAGSA-N 444.703 8.073 30 1 IKEF CC(C)C[C@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43070477 DAZGBWZWTXJDJO-HXUWFJFHSA-N 429.355 5.183 30 1 IKEF CCCCCCCCCCCCCCCC(=O)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 43259945 XVVJLORTBCKNES-UHFFFAOYSA-N 445.556 7.088 30 1 IKEF CCOC(=O)Cc1csc(N/N=C2\C[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@@H]2C)n1 45283870 TVOVQGIWHXSTQL-OMGAKLSOSA-N 448.592 5.129 30 1 IKEF C=CC[C@H](C(=O)Nc1ccnc2ccc(OC)cc12)C1CCN(CCCCCCC)CC1 49626772 WJNICPIGFWDGJR-QHCPKHFHSA-N 437.628 6.057 30 1 IKEF CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1coc2ccccc12 103245877 QFVJMVKVZHAZQP-MUUNZHRXSA-N 440.518 6.130 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@]12C)[C@]1(C)CC[C@H](O)C[C@H]1C[C@@H]3O)C(C)C 257618852 XCSSKRDLJIUVCE-VRFUAKHOSA-N 428.701 6.916 30 1 IKEF endogenous,in-man C=C[C@@H](c1ccc(O)c(OC)c1)c1c(OC)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 299821393 LSYYXQJIOXFIEV-SFHVURJKSA-N 444.483 5.509 30 1 IKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(OC)cc1 299823046 JRGHBZNMPLUHIG-DVJGSGHMSA-N 429.645 7.303 30 1 IKEF Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(F)c1 473104945 QLJIGRZNVRDVNW-UHFFFAOYSA-N 438.503 5.210 30 1 IKEF Cc1nc(/C=C/C(=O)/C=C/c2nc(C)c(-c3ccncc3)s2)sc1-c1ccncc1 473113393 GSLQBTWQAXTQRM-GGWOSOGESA-N 430.558 5.636 30 1 IKEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc2c3c(cccc3n1)CC2 587215633 KKQVEQSNSXCALS-WUBLEWMPSA-N 441.615 5.920 30 1 IKEF CCn1ncc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1C 587626130 QSHUHDYNXJSJBT-UHFFFAOYSA-N 439.306 5.899 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2c(Cl)cccc2Cl)N1 587698102 YFMWASAWOTVHLP-NMLGDKRHSA-N 442.159 5.952 30 1 IKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)C 587797361 WKAWLICMEYLJDZ-RCDICMHDSA-N 448.376 5.736 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2nc(Cl)ccc2c1 587886922 VNWJCSIMUVIFKI-UHFFFAOYSA-N 438.141 5.559 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=CC(=O)c3c2ccc2c3ccc3ccccc32)N1 962945690 JROGBRRAQXBNHH-QTEAWJPNSA-N 428.535 6.395 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(OCc2ccccc2)ccn1 963195495 OUMYGRNQFFJRBE-WDYNHAJCSA-N 431.539 5.873 30 1 IKEF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(C#N)cc3)cc2)C2CC2)CC1 1772618152 KAOPLAIKJMWDKV-UHFFFAOYSA-N 445.563 5.229 30 1 IKEF N#Cc1c(/N=C/c2cccs2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2 1857604060 RBJDLVWWKGFLIS-FSJBWODESA-N 439.338 5.133 30 1 IKEF CCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CC(C)C)O1 2356646721 NASLYKKMYQOOOV-WRGVRERRSA-N 444.549 6.942 30 1 IKEF CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CCO 2356667939 WVSUNCWZMOZTCJ-OAQYLSRUSA-N 436.592 5.771 30 1 IKEF CCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@@H](O)C(C)=C[C@@H](C)CC 2356723535 MFSKGDFHTCLHJG-YRFDUZISSA-N 448.688 5.788 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 3946214 USBHSZPRMPADOE-MJHSOURCSA-N 432.520 5.912 30 1 IKEF CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl 36349717 WHSRLYACXPUTLX-UHFFFAOYSA-N 437.112 9.031 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 38969293 TXRLVQNUVQVFJG-SYBBJXSGSA-N 440.712 7.348 30 1 IKEF CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 49774330 NZXWJBNMAOUGDC-SGWCAAJKSA-N 442.575 7.708 30 1 IKEF COc1ccc(C(=O)ON=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1 58599197 VRYBMKJSIXISAG-UHFFFAOYSA-N 426.255 5.156 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 102063676 ZRZRJHAYWIOCML-JEDUBMGFSA-N 447.619 5.855 30 1 IKEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1 103867252 XNMHMHMCXIHQFN-URXDEEHKSA-N 439.914 6.244 30 1 IKEF CC1=C(/C(O)=N/c2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2)C2=C(O)CCCC2=N1 103920619 UAEXXVLCYVZKLP-NRFANRHFSA-N 428.866 6.715 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 104084893 NFPZEONBWXNRDE-NTWOPRQGSA-N 429.563 5.201 30 1 IKEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-] 116765221 KWNUURPTZKKESN-QHKWOANTSA-N 443.455 5.134 30 1 IKEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299805106 VEYYQTYTWHFDDG-RJVVUQIJSA-N 439.562 5.982 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4CCCc5c4[nH]c4ccc(C)cc54)[C@H]3C[C@@H]12 504109546 LJQXLSPSQISBRZ-GPFAEDQCSA-N 432.608 5.758 30 1 IKEF biogenic CCCCCCC[C@H]1Nc2ccccc2[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587480656 FQNJZDFBUNYGRJ-AJTFRIOCSA-N 435.564 5.929 30 1 IKEF N#Cc1ccc(Oc2ncccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590463 YQOVRQQSSOGTFX-RDGATRHJSA-N 436.423 5.154 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587592551 AFIOHFNPZLQQTF-NAKRPHOHSA-N 446.543 6.618 30 1 IKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)s1 587626577 XJXIXUNQGGGZAN-UHFFFAOYSA-N 445.306 6.987 30 1 IKEF CCCCCCCC[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815125 YQTBCFRMZYSIDT-KOSHJBKYSA-N 432.421 7.117 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc2ccccc2c1Br 587889521 MVDZWIUJQACFKL-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CCCCCCCOc1ccc([C@@]2(C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962638706 XHHWTGUSNOIBJV-HRFSGMKKSA-N 425.613 6.193 30 1 IKEF O=C(O)[C@H]1CCCN(CCCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1 1857634638 NDXMKBPTGVXGBT-XHWLHZJSSA-N 425.532 6.184 30 1 IKEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1ccc(F)cc1 1857651700 LLDQYZZYZMAENH-CAOOACKPSA-N 440.569 5.037 30 1 IKEF C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CC 2356313419 YMZIWMHPJZTFCJ-KLERSZNZSA-N 440.756 8.581 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2O[C@]2(C)[C@]1(C)CC[C@H](C)[C@@H]1C[C@@H](c2ccoc2)OC1=O 2356594091 IQWVYHNJJAJYJE-GVBXBJNSSA-N 430.541 5.136 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@@H](O)C4=C(C(=O)C[C@H]5C(C)(C)CCC[C@@]45C)[C@@]3(C)CC[C@]12C 2356629913 VFQLUDGXKAFJHY-UDCGVFOBSA-N 440.712 7.348 30 1 IKEF CC[C@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@@]4(C)C3=CC[C@]12C)C(C)C 2356668640 WYYJPXGEABMVGW-MFVJNHEWSA-N 442.684 6.095 30 1 IKEF COc1cccc(/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)c1 34858496 FPUOAWILNNXNQZ-DNQXCXABSA-N 425.488 5.375 30 1 IKEF CCCCCCCCCCCC(=O)C(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC 38150957 IBABLALBTRLAOY-UHFFFAOYSA-N 435.605 6.167 30 1 IKEF N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)c1 40875145 OYZBKZLEVMAUDE-UHFFFAOYSA-N 448.408 5.908 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)c1c(OC)cc(OC)cc1OC 43693164 HIHZVGQQVFJEPD-SEYXRHQNSA-N 432.645 7.933 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)[C@H](O)CP(=O)(O)O 44246995 PESBXGCWDQFQCR-FCHUYYIVSA-N 449.613 5.537 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCC[C@H](O)CCC 86046303 IUWQQWPGZOZKDP-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937466 XHOGEOQSRLNKKB-SVRFGCQSSA-N 442.728 6.997 30 1 IKEF endogenous,in-man CCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C 473133176 YQPXXSURWAVKGD-KRWDZBQOSA-N 442.552 5.451 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OCCC 587595663 LQMQYEAGNZYLGJ-WNCULLNHSA-N 446.499 5.621 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C/c1cccnc1)C(=O)c1ccccc12 587779099 QCGVLPFZDSMSDE-XTCPBUBLSA-N 449.323 5.041 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(=O)O)c(NC(=O)OC(C)(C)C)c2c1 587906975 BCVNIZWSLRVYTL-UHFFFAOYSA-N 441.867 5.540 30 1 IKEF CC(Nc1ccccc1Oc1ccc([C@@H](C)O)cc1)=C1C(=O)CC(c2ccccc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c2c(O)ncc(-c3ccc(O)cc3)c2O)=CC(C)=C2CC[C@@H](C)C[C@@H]21 2356606138 FCQPLAILVSLWDT-NQERJWCQSA-N 431.532 5.933 30 1 IKEF C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C=O)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(C)CC[C@@]12C 2356647931 ZRAFRBNFRXPGJR-CEQBEESCSA-N 442.728 7.428 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]5(C)C(=O)O[C@H]5CC[C@@]34C)[C@H]12 2356651441 NSMXRZALRASABN-FPRZYAOZSA-N 438.696 7.569 30 1 IKEF C=C(C)[C@@H](C)CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CC[C@H](C)C(=C)C 2356718978 LYHFPFHWBXEUPX-ACHIHNKUSA-N 438.784 11.097 30 1 IKEF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=N\OC(c3ccccc3)c3ccccc3)[C@H]2C1 26173789 LYEHCNJYZOFHGX-CTTVXKRQSA-N 433.548 5.367 30 1 IKEF O=C(/C=N/Nc1ccccc1)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28370873 ALCSKONSVHEXAF-RDRPBHBLSA-N 437.975 5.465 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C 43352683 NXOBDTXYTSJGLU-UHFFFAOYSA-N 447.704 8.103 30 1 IKEF CC(=O)O[C@@H]1C[C@@]2(C)C=C([C@H]3CC(=O)C(C)=C[C@H]3O)CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@@H]12 85639844 JANWLMMGERLQDI-QHZAQXIASA-N 428.613 5.393 30 1 IKEF O=[N+]([O-])c1cc(-c2ccc(/C=N\c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl 100456402 AYBYEPHXICIWIQ-CFRMEGHHSA-N 432.823 6.167 30 1 IKEF 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CC(C)=CC(=O)C[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84712269 MNWRKGZVAPTSBI-ZAQTUOKRSA-N 426.685 7.268 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 95889779 GESZMTVZGWZBPW-XFZGKAPKSA-N 442.728 7.306 30 1 IKEF CCCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100824914 MFPNVTCFJOMZFZ-NTXQIXCXSA-N 444.656 6.288 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C=C1[C@H]3CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 255273026 VICTWULSMNGBHU-QIUFTFANSA-N 442.684 7.139 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(C)C 299850507 TXNNVGFGCZGHTJ-UZRHIYMGSA-N 432.689 5.576 30 1 IKEF O=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2c[nH]c3ccccc23)n1 473170695 QXORDPKRCMQMGJ-UVHMKAGCSA-N 436.496 5.997 30 1 IKEF C=CCn1c(C)cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587338233 BVIVQQRZWCBPNY-RSXGOPAZSA-N 430.479 5.304 30 1 IKEF N#Cc1ccc(Oc2ncccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590461 YQOVRQQSSOGTFX-RCZVLFRGSA-N 436.423 5.154 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c3c(cccc13)-c1ccccc1-2 587889534 YUUVSKHPIPYLJH-UHFFFAOYSA-N 442.345 6.504 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Br)c(Cl)c1 587891857 HAHSTXIGLAOYNP-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF COc1ccc(C)cc1-c1cccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963188579 KIJZYMXSXYBUKS-BVRKHOPBSA-N 444.578 6.883 30 1 IKEF N#Cc1c(-c2ccc(F)cc2F)cc(-c2c[nH]c3ccccc23)n2cc(CNC3CC3)nc12 1772637343 OSTGDOHNBXZLCL-UHFFFAOYSA-N 439.469 5.551 30 1 IKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc([N+](=O)[O-])cc1 1857631898 MPSZGPDCPMFYMW-HSZRJFAPSA-N 449.617 5.901 30 1 IKEF C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4CCCC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356313424 YTRRKTCSLDKREX-DXNQFWRZSA-N 426.685 7.124 30 1 IKEF C=C(CC[C@H](CO)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356346320 OJCFPYLTKWNLCE-SPPOTBDPSA-N 444.700 5.744 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=NO)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356599931 RBDMVPLHNUYCLZ-FHWALSNQSA-N 441.700 7.673 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@@H](C2(c3ccccc3)CCCC2)[C@@H](CC(=O)O)C1 2356625385 LIXRZMGSQIXCSD-STROYTFGSA-N 436.680 8.479 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CNc1ccccc1 2356694326 ZSQHZTSVIIYJNV-SANMLTNESA-N 431.661 7.040 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356706946 XHOGEOQSRLNKKB-PIAGMNTMSA-N 442.728 6.997 30 1 IKEF COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc(C(=O)O)cc2)C=CC3=O)c1CO 2356792863 GWUNFRMZVFMFFE-UHFFFAOYSA-N 439.467 5.015 30 1 IKEF CC(=CCC[C@H](C)C=C1OC(=O)C(C)=C1O)CCCC1=CC(=O)[C@H](c2ccoc2)[C@@H]1O 2356793763 KRXHFODPFBZCIZ-UIDQEFQQSA-N 426.509 5.039 30 1 IKEF C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 7997661 FVWJYYTZTCVBKE-LRNVLHLPSA-N 442.728 6.997 30 1 IKEF Cc1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)c1C 29049968 GHMCGHQFJNXGCH-UHFFFAOYSA-N 431.879 5.654 30 1 IKEF CCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCC)cc2)cc1 85851002 FZHRFXVOMMSJKS-UHFFFAOYSA-N 438.608 7.608 30 1 IKEF biogenic CCCCCCCCNC(=O)n1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21 95557356 XVQHXJRODSXPGV-INIZCTEOSA-N 428.960 6.554 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)/C(O)=C/C(=O)c1ccc(C)cc1 102960843 FXOICVLMQFWDJC-ROMGYVFFSA-N 429.645 7.217 30 1 IKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br 104003397 JGPFRYNMFXRSBL-IDDFADGGSA-N 446.385 6.235 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119251535 QCGMIFBWAQSUQY-YXNKBKCISA-N 426.729 8.025 30 1 IKEF in-man C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@@H]3[C@H](O)C[C@@]21C)C(C)C 255201222 BXTRMZFDQUQQDL-QTZVQHAKSA-N 426.641 5.721 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C 255274922 WDGHOCRUYGWLGY-CNNXFWEYSA-N 428.701 6.750 30 1 IKEF CC(C)n1c(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc(Br)c1Br 587004934 DZWAQFGAEDTUOL-UHFFFAOYSA-N 442.542 5.662 30 1 IKEF N#Cc1cc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2cc1C(F)(F)F 587166592 WYPKUNHXBPNBRG-UHFFFAOYSA-N 441.413 5.559 30 1 IKEF C[C@]1(c2ccc(C#N)cc2OCCC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587501119 QYTLNYIHWCFBSO-HSZRJFAPSA-N 429.438 5.649 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Oc2ccccc2C#N)N1 587735373 WBMMDWUSIUJNGG-PSLXWICFSA-N 437.312 5.876 30 1 IKEF CCCCCCCCc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587813466 DAWMMYHOSNYDJB-AVRWGWEMSA-N 446.448 7.289 30 1 IKEF C=C[C@]1(c2ccc(CCCCCC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587814303 GVAGLQGCFCBEJP-MZNJEOGPSA-N 430.405 6.675 30 1 IKEF COc1cc(OC)cc(C(=O)Nc2ccc(C)cc2C#Cc2cc(Cl)ccc2OC)c1 587899897 HBJUGJCOXAQIIV-UHFFFAOYSA-N 435.907 5.326 30 1 IKEF C[C@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509517 RYNZZIZOPJXCQG-BHNPPGTISA-N 444.744 7.626 30 1 IKEF C=C[C@](O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356789407 DGOPXDHPAMGEFE-LRTYUDRISA-N 426.685 7.124 30 1 IKEF CC/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557720 HMFDOECOZXPNOK-AHCSBEPMSA-N 446.547 6.302 30 1 IKEF COc1cccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)c1OC 22341095 UIFMZEGUWGBGMX-YKSBVNFPSA-N 438.483 6.044 30 1 IKEF biogenic CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCc3cccnc3)c(Cl)c1Cl)C2 27898262 AYXMVKPJHOKKCR-HSZRJFAPSA-N 446.330 5.209 30 1 IKEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@H](C)[C@@H](O)C(=O)[C@]2(C)C1 34203493 ISDNLLFRTOZJTF-FOUUERAESA-N 434.576 5.313 30 1 IKEF CC1=NN(c2ccc(C)cc2)[C@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 40393861 XDBSDDCRJKSVKE-TVNYIDJVSA-N 447.535 5.907 30 1 IKEF CCCCCCCCC1=NC(=S)N=C1CCCCCCCC(=O)OCCO[N+](=O)[O-] 66104127 HRDGSOWSJLQQGQ-UHFFFAOYSA-N 441.594 5.400 30 1 IKEF C=C1CC[C@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 100778765 IOPDFSGGBHSXSV-FMQWODHYSA-N 442.728 6.996 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CON=C2CCCCC2)[C@@]13C(=O)O 101350769 LPFKXVDHQZIGLS-KHRIJMBFSA-N 427.585 5.248 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC 136838737 ONPKVDRNJBCREP-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF C=CCN(C)CCCCC[C@H]1CC[C@@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1 146295959 QTPDFYJYCCDNKD-XUTJKUGGSA-N 440.550 6.373 30 1 IKEF in-vitro C=C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 299824419 VLILHKRBIUBJHD-KRWDZBQOSA-N 430.456 5.206 30 1 IKEF [N-]=[N+]=Nc1cccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1 299827159 NIZOQSOPJDPFMB-SAABIXHNSA-N 428.496 6.055 30 1 IKEF Cn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/N=C/c1ccc(C(F)(F)F)cc1 1857775333 JENVYYQYUOEJAX-HQDITOFQSA-N 430.282 6.014 30 1 IKEF CCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 2356321073 MBIKVFQAWGBHEU-WYMJOSIYSA-N 429.689 7.398 30 1 IKEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(-n2cc3[nH]cc(C(C)C)c3c2)c1 2356636454 IXQRWHAPURQUDV-UHFFFAOYSA-N 436.552 5.918 30 1 IKEF C=CC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1 3797441 NNPLWRUDJVFIJN-UXHICEINSA-N 446.513 5.141 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OCOCc3ccccc3)c2c1 13859718 QYYHRLYKZPCMHL-UHFFFAOYSA-N 430.507 6.698 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@H](CCC(C)(C)O)OC 38791774 UREXNLQEIRAOKS-UTPIBJKISA-N 430.673 6.359 30 1 IKEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)cc23)ccc2[nH]ccc12 40412843 CRPUDAVZTZIKMJ-QPJJXVBHSA-N 427.533 5.337 30 1 IKEF Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)Nc5cccc(C#N)c5)cc4)c3)[nH]c12 45302340 TTWPVOXSHJPKNA-UHFFFAOYSA-N 443.510 6.721 30 1 IKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2ccc(C#N)cc2)C1 82159513 YPPHWQKWCDCSMP-PKOBYXMFSA-N 443.551 5.180 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c([N+](=O)[O-])c1 85883485 KQCKALBGFVFTKN-UHFFFAOYSA-N 449.632 7.648 30 1 IKEF biogenic CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC 100167313 OJUWCMVWZKGKMF-YYPVPKODSA-N 446.760 10.040 30 1 IKEF CC1(C)CC(=O)C(S(=O)(=O)Nc2ccccc2Cl)=C(Nc2ccccc2Cl)C1 103188596 LDGSZZWICNHWSH-UHFFFAOYSA-N 439.364 5.448 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(C)o2)/C1=C(\O)OCC(C)C 104084915 XPULGHRULWZYOA-IQMCKVSPSA-N 425.550 6.051 30 1 IKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(CO)CC[C@H](O)CC1=C[C@@H]3O)C(C)C 136380115 RGXILLPTQFRUJD-UGXICUCMSA-N 428.657 5.274 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C 256967719 UEWBRSZKEWLYPN-DUMHUEDISA-N 426.729 8.335 30 1 IKEF endogenous,in-man C=C(CCCCCCCC/C=C\CCCCCCCC)S(=O)(=O)CCC[N+](C)(C)C 473108580 NSSUJHIXXLRTFS-YPKPFQOOSA-N 442.774 7.439 30 1 IKEF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cccc(C#N)c4[nH]3)cs2)cc1 587014105 KPRSZINDOQMQAH-UHFFFAOYSA-N 431.521 5.496 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3cc(-c4cccc(C=O)c4)ccc3Cl)nc2c1 587049202 IQGCUEJZOKCTSO-UHFFFAOYSA-N 436.696 5.997 30 1 IKEF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2)c1 587231685 DZJQBNMWLJZODV-UHFFFAOYSA-N 434.421 5.071 30 1 IKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629628 FQLMSWZORVRLBQ-UHFFFAOYSA-N 433.604 5.995 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)C2=CC(=O)c3ccccc3C2=O)N1 587826539 HWUUGFROLSKUIX-AMXDTQDGSA-N 442.328 5.195 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(F)(F)C(F)(F)F)c1 587893048 RYBRZZCQQUKWMM-UHFFFAOYSA-N 436.207 5.358 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc([N+](=O)[O-])c2[nH]1 587965000 LONKGBMANVHUTC-WKKYHVCESA-N 437.584 6.408 30 1 IKEF CCCCCCCC[C@@]1(c2ccc(O)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962565515 HOXHRICBEBPARD-CCLHPLFOSA-N 425.613 6.280 30 1 IKEF O=C(/C=C/c1cccc(NC(=O)c2ccccc2Br)c1)c1nc2ccccc2[nH]1 1857646140 REXULTJWWWSTGE-OUKQBFOZSA-N 446.304 5.474 30 1 IKEF C=C(C)CCC=C(C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356554168 QOULTUWJZFBWHJ-ITMPGSDISA-N 440.712 7.514 30 1 IKEF CC(=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)[C@H](C)C(C)C 2356598821 CFIYDDUFMVWJMO-BSTYBXOQSA-N 442.684 6.095 30 1 IKEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CCC[C@@]1(C)CCc2cc(O)cc(C)c2O1 2356653342 CBIUHPWNXBUXBG-SQHAQQRYSA-N 426.597 6.134 30 1 IKEF C/C=C(\C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 13587853 VWQAUBJBEMSAFZ-QJRNPGCNSA-N 440.672 5.351 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 27432891 MTYJWRJHWYZYOK-CGOAWVEKSA-N 435.652 5.543 30 1 IKEF c1ccc([C@@H]2O[C@@H]2CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 40862279 OLRXGSXPJRTSMA-WDYNHAJCSA-N 439.603 5.332 30 1 IKEF CCCCCCCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1 42784518 LKAGNSXAKDKKSW-GOTSBHOMSA-N 432.605 5.903 30 1 IKEF CCCCCCCCC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 58506792 UKIHTTOWLZLBIC-QFIPXVFZSA-N 447.406 6.640 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101124080 WLPQARRSLMNKTQ-ORIPQNMZSA-N 441.527 5.006 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@@H](c4ccccc4)C2)[C@]13C(=O)O 169361559 CYJISELXMMZBFJ-BYNOJVETSA-N 447.575 5.429 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3C(=O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@]12O 255272206 UUNSVTLYXUARLO-IOYHBVEGSA-N 442.684 6.239 30 1 IKEF FC(F)(F)c1cc(Cl)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586909716 IKBBFXGENKERGM-IBGZPJMESA-N 428.882 5.885 30 1 IKEF Fc1cccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1C(F)(F)F 587098844 XLEBWBRIWSYCGN-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF C[C@@]1(c2cccc(-c3cccc(C#N)c3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569534 GIVUZEOZWAVWFY-LSYYVWMOSA-N 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CC(=O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C 2356401785 OFCRTSLCFMHLHM-LTCHAMNYSA-N 442.684 6.527 30 1 IKEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@@H](O)C1)N(CCc1ccc(O)cc1)C3=O)C2(C)C 2356486479 UVTWWFUHWIXLFC-RSEQLOHWSA-N 435.608 5.316 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C=C[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O)C(C)C 2356550963 OVWOIKRVRHIVMW-VGTVGONUSA-N 426.641 5.577 30 1 IKEF C=C(C)CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356642854 XNLBGMPQPCBVJA-BWPNZBDMSA-N 442.728 7.738 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5[C@H](C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356713592 MTVOJHFFWYVRLV-ITNAYMMPSA-N 426.729 8.025 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@@H]2C)C[C@@H](O)C[C@@H]1O 13977483 RBARJWNZIPXVBN-DBBGVFOMSA-N 440.624 5.271 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 69482494 XRTGGEDZRXMTSN-MEKJSECDSA-N 440.712 7.204 30 1 IKEF biogenic,in-vitro C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@@](C)(O)CCO)C[C@@H](O)C[C@@H]1O 71295437 ZPJSLPLOHQWFKC-NYWWZIBDSA-N 446.672 5.067 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccco4)[nH]n3)ccc2Cl)c1 72109312 OCABMICVVJLNTB-UHFFFAOYSA-N 426.259 6.219 30 1 IKEF Cc1cc(Oc2ccc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)cn2)cc(C(C)C)c1 72184074 DMZKRKNSVZEDNP-WCTVFOPTSA-N 448.542 5.403 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)CC 96932799 YWLGXEBMDVZITQ-UHFFFAOYSA-N 433.767 6.216 30 1 IKEF CCCCCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CC)CC)n1 104929437 LMFLEBDJPOXWQT-UHFFFAOYSA-N 443.636 6.461 30 1 IKEF Cc1nc(N[C@@H](C)c2cccc(-c3cnc(C#N)nc3)c2)cc(-c2ccc3ncsc3c2)n1 205843027 HHBFXWYETQJIMM-HNNXBMFYSA-N 449.543 5.564 30 1 IKEF CCCCCCCCCCCCCCCCO[P@]1(=O)OCCC(C(=O)OC)=C(C)O1 299869404 UQUOYRVMTVUYSM-SSEXGKCCSA-N 446.565 7.476 30 1 IKEF CCCCCCCCCCc1c(C)c2ccc(N(CC)CCCC(=O)O)cc2oc1=O 473113351 IXNSULWGFQLTRP-UHFFFAOYSA-N 429.601 6.476 30 1 IKEF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587018707 LTOFPFSZVGJFBG-UHFFFAOYSA-N 448.766 6.239 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2cc1Br 587143620 BHLLZDDKMONBAN-UHFFFAOYSA-N 444.348 6.742 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(C)Cc3ccsc3)c2)cc1 1772570226 FMFKPENBJYTRTQ-DEOSSOPVSA-N 433.573 5.541 30 1 IKEF C=CCON=C(CCC)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772593189 QVPCDWQVOQDQJS-ZRJLEYOISA-N 425.613 6.612 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccc(Cl)c2)cc1 1857541788 WTKYYPXUPQLXBZ-UHFFFAOYSA-N 440.975 5.545 30 1 IKEF CCOP(=O)(Cc1ccc(/N=C/c2cc3cc(OC)ccc3nc2O)cc1)OCC 1857656943 SWQXHTLJJTUCNQ-OEAKJJBVSA-N 428.425 5.466 30 1 IKEF CC[C@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356538847 SKWUTEXGCRQZDM-ATTVSRPQSA-N 428.701 7.348 30 1 IKEF C=C[C@H]1[C@@]2(C)CC[C@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]3(C)[C@@H]2CC[C@@]1(C)[C@H](C)C(=O)O 2356558010 JIJBCKTUZZUZGI-KMHDVSPJSA-N 442.728 8.365 30 1 IKEF CCCC=CC(=O)CCc1cc(CCCOC2CCCCC2)c(O)c(OC2CCCC2)c1 2356574973 VKZNDHPMAMOLLW-UHFFFAOYSA-N 442.640 6.854 30 1 IKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2Cc3c(cc(O)c(-c4ccoc4)c3C)[C@@]21C 2356584236 YFWAVLKJDNHXBZ-JFEJHCBNSA-N 448.559 5.514 30 1 IKEF C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@H]12 13307297 OPDQSNQDIGJUIR-XDGQYCMKSA-N 426.729 8.789 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@H]1C#Cc1cccc(C)c1 26577578 HLRZXAOZITUDQX-NJGKLKBPSA-N 429.516 5.218 30 1 IKEF CCC[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 29468372 LGYVEUKGCCILSC-OAQYLSRUSA-N 447.670 5.272 30 1 IKEF CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C 29486228 LLWMPGSQZXZZAE-ORRJIHMZSA-N 426.597 5.147 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 40165469 MKMLAQLNFVFNRK-SUWFIRRSSA-N 442.728 7.738 30 1 IKEF endogenous,in-man O=C1/C(=C/c2ccc(N3CCCCC3)cc2)CCC/C1=C\c1ccc(N2CCCCC2)cc1 66251794 VJLFUWDGVQYYCC-GEECTANVSA-N 440.631 6.887 30 1 IKEF N#Cc1ccc(-c2nc3ccccc3n2[C@@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1 66252572 HANYXYFEWFQZFU-AREMUKBSSA-N 440.591 6.145 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCCc2ccccc2)C1=O 166787302 ZJMFBMHLKYNNPR-DNMPZBGBSA-N 431.620 5.970 30 1 IKEF O=C1Nc2cc(Cl)ccc2[C@@H]1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721290 ZLMYEWLDAKLVTL-BFFRAMDSSA-N 443.978 6.183 30 1 IKEF CCCCCCCC/C=C\CCCCCC[C@@H]1C/C1=C\CC/C=C\CCCC(=O)OC 238741346 HCWIXAXJEZSZPL-VVTIBZLGSA-N 430.717 9.260 30 1 IKEF C=CCc1cccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586955441 YGVUZVOJHCZNSH-UHFFFAOYSA-N 431.561 5.013 30 1 IKEF C=CCc1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587008891 ZRJRQFHVXNEKMA-UHFFFAOYSA-N 436.309 5.490 30 1 IKEF C[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341228 WUNSLLBGWNHARV-PXJZQJOASA-N 449.481 6.344 30 1 IKEF COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5CC[C@@]41C)[C@H](C2)C3=O 587447063 KTJIUHJQWGONPP-CXENBLJCSA-N 446.587 5.713 30 1 IKEF CCCc1c(O)ccc2c1O[C@@H](c1cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc13)CC2=O 587474454 FBLYBEFGYKSHFV-HSZRJFAPSA-N 446.503 5.661 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ccc(C#N)c(O)c3)c2)N1 587733604 OWCLYNWSGDCYPA-ZAMGYDSWSA-N 437.312 5.456 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587855221 HPUJZYNJWDWIAK-MGNBDDOMSA-N 430.408 5.008 30 1 IKEF Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c(C)s1 587897715 QEXIELRVXSJOHA-UHFFFAOYSA-N 429.372 5.444 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(CO)cc2[nH]1 587962457 XSKBSECXGHYLBK-MDZDMXLPSA-N 440.716 8.806 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Br)[nH]c2ccccc12 963196761 QYOBKRZXBRJZOJ-ISKFKSNPSA-N 442.360 6.143 30 1 IKEF Cc1ccc(-c2cc(-c3ccccc3)nc(SCNC(=O)OC(C)(C)C)c2C#N)cc1 1857653634 SWIMPWIORLXNCV-UHFFFAOYSA-N 431.561 6.170 30 1 IKEF C#C[C@H](O)CCCCCCCCC#CCC=CCC#CCCCCCCCC[C@@H](O)C#C 2356407868 NLZKEVGISUVNBP-KYJUHHDHSA-N 436.680 6.559 30 1 IKEF COc1c([C@@H](CC(C)C)OC)ccc(Oc2c(O)cc(C)cc2C=CC(C)=O)c1C(=O)O 2356753902 OCPBLASCIPIYAJ-OAQYLSRUSA-N 442.508 5.536 30 1 IKEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@@H](c1ccccc1)c1ccccn1 26020697 DUNMYNKZODHPRF-XHXFFDMNSA-N 444.531 5.222 30 1 IKEF COc1cccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)c1OC 58583995 BMUZZBOUZXNSDV-JLHYYAGUSA-N 436.548 6.290 30 1 IKEF CC(C)(O)c1ccc(C#Cc2ccc(-c3c[nH]c(-c4c(F)cccc4Cl)n3)cc2)cc1 64560161 HNZXFAPNKDNBDE-UHFFFAOYSA-N 430.910 6.163 30 1 IKEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/C=C/c2ccccc2)cc1 73240688 AFGUOIXFCMECBR-XMGZOKRTSA-N 446.528 5.162 30 1 IKEF CCCCCCCC[C@H](CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)Cc1c[cH-]c(=O)nc1 103563942 UGAJDRMLZCYKCU-JAVCNPJPSA-N 425.573 5.086 30 1 IKEF biogenic,in-vitro C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118937284 BDHQMRXFDYJGII-KRTOLKCLSA-N 440.756 8.415 30 1 IKEF endogenous,in-man C=C[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(=C)CC[C@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 137602681 WHILTTGBYLMIFN-XUFZOROLSA-N 426.685 8.039 30 1 IKEF CC(=O)[C@@]1(OC(=O)c2ccccc2)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 139262911 NBYOHBBXLYJMBL-BDPSOKNUSA-N 432.560 5.479 30 1 IKEF CCCCCCCCCCCCN1C=C/C(=C/C=C2/C=Nc3ccccc32)c2ccccc21 377840464 QBGDRSUZERVYSY-AQPNWFMJSA-N 438.659 9.124 30 1 IKEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587049667 TWDNURPQRKCEFQ-VOTSOKGWSA-N 442.306 5.132 30 1 IKEF CC1(C)OB(C2=CCCC[C@]23c2cccc(F)c2CCN3[C@@H]2CCSC2)OC1(C)C 962717210 UPUZOOSUWQHCOH-OSPHWJPCSA-N 429.410 5.126 30 1 IKEF CN1CCc2c(Br)cccc2[C@H]1c1ccc(OCc2ccsc2C#N)cc1 963290995 ZPSRVAQALHKWQV-JOCHJYFZSA-N 439.378 5.539 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 1857536863 LBGYRLKWZCSIPY-KHRVDXMQSA-N 448.736 6.784 30 1 IKEF COc1ccc(/C=C/C(=O)/C=C/c2cc3ccccc3nc2Oc2ccccc2)c(OC)c1 1857753311 SGUZPHKLLFBJNC-WSGPNKEYSA-N 437.495 6.340 30 1 IKEF COc1ccc(-c2nc(/C=C/C(=O)c3ccc(N)cc3)cc3c2[nH]c2ccccc23)cc1OC 1857771243 NFGBITWZPHUINF-OUKQBFOZSA-N 449.510 5.879 30 1 IKEF C#CC=C[C@@H](O)CCCCCCCCCC=CCC#CCCCCCCC=C[C@@H](O)C#C 2356338854 DJYUCXGQJGACCV-XZWHSSHBSA-N 436.680 6.888 30 1 IKEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c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c1ccoc1 2356615716 MFXZERJGESJYPE-CBXACJEPSA-N 430.585 5.732 30 1 IKEF C=C1C=C2[C@]3(C)[C@@H](CC=C[C@]34[C@H]1C4(C)C)CC[C@@]21CC[C@H](C[C@H](CO)Cc2ccccc2)C1 2356628293 OCOYGJIGYNSOIS-PNTYYEAOSA-N 442.687 7.529 30 1 IKEF C#C[C@H](O)C=CCCCCCC#CCC=CCCCCCCCCCC=CC#CC(=O)O 2356795836 MMXIWKJPNKSUOU-NDEPHWFRSA-N 436.636 6.592 30 1 IKEF C/C(=C\Cc1cc(O)cc(C)c1O)CC(=O)C[C@@]1(C)CCC[C@@]1(C)C(=O)C[C@@H]1OC1(C)C 14417817 OITWJWWSAALUIJ-LGWZXDDASA-N 442.596 5.577 30 1 IKEF CCCN1CCN(C(=O)c2ccc(Sc3ccc(Cl)cc3)c(/N=C(\C)O)c2)CC1 34858385 BZKSOQIUOFILEF-UHFFFAOYSA-N 431.989 5.267 30 1 IKEF CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2ccccc2)c2ccccc2)n1 36331101 CSWMBBVATRBAKP-VWLOTQADSA-N 447.627 6.365 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 40430398 TXRLVQNUVQVFJG-GQGYVLNDSA-N 440.712 7.348 30 1 IKEF CCCCCCCCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 64448494 XTDXIQVUZXPAEE-UHFFFAOYSA-N 426.509 6.096 30 1 IKEF CC(C)O/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Cl)c(C(C)C)c(Cl)c21 64559099 CFQPDLQUSMBJMR-KKXXGYEISA-N 440.411 6.798 30 1 IKEF C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H](C(C)C)[C@@H]2[C@H]1[C@@H]1CCCC1(C)C 84604942 TUBFXKZFEGFKBF-LPIHXBRASA-N 440.668 6.915 30 1 IKEF C/C(=N\Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 96272587 LFDCUAWHYKQUOA-YSURURNPSA-N 429.860 5.883 30 1 IKEF Clc1ccc2sc(-c3c(/N=C/C=C/c4ccccc4)sc4c3CCCC4)nc2c1 96915062 BOCBSYROOLKCGV-YSWHNZAVSA-N 435.017 7.973 30 1 IKEF S=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc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c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br 586902044 SYWSYOGSWOVEHX-UHFFFAOYSA-N 431.211 6.004 30 1 IKEF C=CCc1c(/C=C\[C@@H]2C(C)=CCCC2(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992788 ZPKRNUAIGOYZDS-KCNXZKISSA-N 435.567 7.276 30 1 IKEF N#Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1C(F)(F)F 587090641 ZMQJQNPAKYDUCU-UHFFFAOYSA-N 429.164 5.378 30 1 IKEF N#CC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545898 IKSXVQSGJILXAJ-KNQAVFIVSA-N 425.362 5.182 30 1 IKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587716328 ZQCXOQOIXLENCX-ZUOKHONESA-N 442.294 6.351 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(C(C)(C)C)=CC(=O)C=C2C(C)(C)C 587817734 APGKGJAKTHKDFK-CYBMUJFWSA-N 434.393 5.845 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1I 587918000 XCENYTNOKQMGHX-UHFFFAOYSA-N 436.598 5.372 30 1 IKEF Cc1ccsc1[C@]1(CCCC(=O)O)c2ccccc2CCN1[C@H](C#N)c1ccccc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c1ccc(/N=N/C(=N\c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1 5582776 JERBJMMTWSSVPS-KVSFSVACSA-N 436.519 6.191 30 1 IKEF CO[C@@H](CC#N)CC[C@@]1(C)OC(=O)C[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C 13862233 PYOIDUSTERRETR-OIJOIRFBSA-N 445.688 6.922 30 1 IKEF COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12 43118302 FSLXJUDEBBIVKO-UHFFFAOYSA-N 435.524 5.254 30 1 IKEF CCCC[C@H](CC)COC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575198 FXZCUFFOPKNPDY-WCBMZHEXSA-N 442.265 5.781 30 1 IKEF biogenic NCc1sc2cc(C#Cc3ccc4c(c3)CN(Cc3ccccc3)CC4)ccc2c1Cl 72109843 LPQFOJTZSVPKCA-UHFFFAOYSA-N 443.015 5.972 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 118937333 HXIUWYSJPGHECU-PWEFBWOFSA-N 428.657 5.657 30 1 IKEF endogenous,in-man CCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1 150206248 XTTINBUSVAVHSU-UHFFFAOYSA-N 439.563 5.193 30 1 IKEF CC(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]5O[C@]54C)[C@]3(C)CC[C@]21C 255216969 HJXZAERDMZCHNE-QWHUFOFISA-N 426.729 8.265 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 256427901 KPJORADNAXEBEZ-WKUDXTRKSA-N 426.729 8.479 30 1 IKEF endogenous,in-man C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1CC3 257785067 ZNGUCFLTOCTQKJ-CXFYMCSDSA-N 426.729 8.335 30 1 IKEF endogenous,in-man N#CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546351 JKKAEXWNCVSJRT-KNQAVFIVSA-N 443.352 5.321 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587691869 DTDASZLGIAVXSP-YYBHTSLMSA-N 428.132 5.778 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)n([C@H](C)c3ccccc3)c(=O)c2c1 587918943 NYULWSJKFCBZNE-MRXNPFEDSA-N 446.959 5.356 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@]5(C4)NCCc4cc(C)c(F)cc45)[C@H]3CC[C@@]21C 962092440 NCEGAHKAULJEDV-QBSIVPLOSA-N 433.611 5.556 30 1 IKEF CCCCCCCC[C@]1(c2ccc(C3OCCO3)s2)NCCc2cc(C)c(F)cc21 962374851 MRRDRWYUHUZYSC-VWLOTQADSA-N 431.617 6.381 30 1 IKEF Cc1ccc2cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c(Cl)nc2c1C 963192284 QSQRIESTIZUWKD-VPUSJEBWSA-N 437.974 6.717 30 1 IKEF CN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2cccc(Br)c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c1ccccc1 2356607111 PZYCZXMRIHVUBG-QPOAJIOVSA-N 436.592 5.964 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@]12C 2356756993 KHZDIXMPQGZNSK-ICCCXJCESA-N 426.729 8.025 30 1 IKEF CC1(C)C=CC(=O)[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@@H](C(C)(C)O)[C@H]3CC[C@]21C 2356871817 YLKHZBZGHNOEES-KECCPNOKSA-N 440.712 7.204 30 1 IKEF CC(C)/C(=N\Oc1ccc(F)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977259 RFGNKEMMEIEOCU-XQNSMLJCSA-N 438.830 5.180 30 1 IKEF CCCCCCCCCCCC(=O)O[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O 44221010 XWEGFMIZYWVUNE-JOCHJYFZSA-N 440.580 6.195 30 1 IKEF O=C(Nc1cccc(F)c1)O/N=C(\C1CCCCC1)[C@@H](Cn1ccnc1)C1CCCCC1 58468767 DGKSMPSIDQRZQC-PJPUQNCTSA-N 440.563 6.404 30 1 IKEF CCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)c2ccccc21 72137677 BECCUXRGRXYOOJ-UHFFFAOYSA-O 425.640 8.228 30 1 IKEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(C2=CCCC2)cc1 96176878 UJPJQBHYPQWYIG-DEOSSOPVSA-N 431.532 5.525 30 1 IKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2nc3ccccc3c(O)c21 100888074 ZMUNARJCZIBMDJ-BYSQADMESA-N 441.497 5.430 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 104023889 UVZLMYSAKMNUSA-WEOOFMTQSA-N 425.525 6.042 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OC/C=C/c3ccccc3)cc2C1=[N+](C)[O-] 169720127 JNEKKRPEDXNPKN-DIWPZQMISA-N 439.511 5.087 30 1 IKEF C=C(/C=C(\C)C(C)(C)CO)[C@H]1CC[C@@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]12C 255287927 ZWDZALXOHOMIAI-HUBRUJEVSA-N 438.696 6.837 30 1 IKEF O=C(c1nc2c(C(F)(F)F)cc(C(F)(F)F)cc2[nH]1)c1c(Cl)ccc(F)c1Cl 587132605 FOIGFJHXXLMPBI-UHFFFAOYSA-N 445.121 6.277 30 1 IKEF N#Cc1ccccc1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336315 MQNBOLZAWVVJEX-XTEPFMGCSA-N 435.454 5.706 30 1 IKEF N#CC[C@@]1(c2ccc(Cl)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547913 VJAKNMYZMCYIKZ-KNQAVFIVSA-N 426.255 5.470 30 1 IKEF CCCCCCC[C@@]1(c2ccc(N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587748739 YEQCMYJXCKQULR-HJPURHCSSA-N 433.409 6.309 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)c2ccc(F)cc2)c1 587896757 YISMVVVBUWYZKM-UHFFFAOYSA-N 440.301 5.074 30 1 IKEF COc1cccc(N2CCN(c3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3)CC2)c1 1772620944 ITIRMTNLXXMBDT-VGOFMYFVSA-N 432.951 5.571 30 1 IKEF COc1nc(-c2ccc(Br)cc2)cc(-c2ccc(Cl)cc2Cl)c1C#N 1857635927 KBUIANHRKGBBRZ-UHFFFAOYSA-N 434.120 6.365 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)CNC(=O)O3)c2ccc(OC)cc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c1c(O)c(C23CCC(CC2)O3)cn(O)c1=O 66075129 HJCSSOXITDMEEP-ZUOACUPQSA-N 441.568 5.273 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@]12O 71294190 CKFFPLRELSUIHH-XAHNCEBCSA-N 444.700 6.031 30 1 IKEF C=CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cc2ccccc2n(CC=C)c1=O 84712861 JUVMSRYWTOPDKX-HHHXNRCGSA-N 437.543 5.354 30 1 IKEF Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)nc1 95583622 KSESILZTPSTUMY-UHFFFAOYSA-N 441.512 5.522 30 1 IKEF C=CCN(CC=C)Cc1c(Br)sc(N)c1C(=O)c1ccc(Cl)cc1 96914659 PMESYTUVRXVBKC-UHFFFAOYSA-N 425.779 5.151 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)O/N=C(\N)c1cccnc1 169342922 GOKWSSZNPYOOEQ-UHFFFAOYSA-N 425.639 5.530 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 257449393 IVRKNAACXHGMPI-HTJWOTCCSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2ccc(F)c(Cl)c12 587630945 FLHDLGNFIDMMLP-GOSISDBHSA-N 434.983 6.034 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccsc2-c2ccc(C#N)cc2)N1 587843227 HJISOQYNPMOELR-MPBGBICISA-N 427.342 5.812 30 1 IKEF COC(=O)c1cccc(COc2ccc(C#Cc3cc(Cl)ccc3OC)cc2Cl)c1 587902370 SOTOMQXXOZOFTK-UHFFFAOYSA-N 441.310 5.767 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3cccc(N)c3)cc(C(=O)O)c2c1 587908620 CUXGMKGVDUPFAM-UHFFFAOYSA-N 428.875 5.244 30 1 IKEF COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 653866798 WEJHSCQUSADJPH-NXVVXOECSA-N 429.907 6.010 30 1 IKEF CCCCCCCC#C[C@]1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2cnn[nH]2)C(=O)N1 1772637748 AKHWHZCWDGAKGK-HSZRJFAPSA-N 444.501 5.209 30 1 IKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2Nc2ccc(C(F)(F)F)cc2)cc1 1857569620 HBLMFTNDVWOEAU-NTEUORMPSA-N 432.405 5.333 30 1 IKEF COc1ccc(Oc2ccccc2NC(C)=C2C(=O)CC(c3ccccc3)CC2=O)cc1 1857570412 XBTNYCSEEQGFFR-UHFFFAOYSA-N 427.500 5.889 30 1 IKEF COc1cccc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3F)cc2)c1 1911580892 PNXYJJOCUIMQBK-HSZRJFAPSA-N 436.483 5.083 30 1 IKEF CCC=CCCC[C@@H](C)CCCCCCCCCCCCCCCCCCCCCCC 2356397453 NEIFCRYWKMLIFK-JGCGQSQUSA-N 448.864 12.361 30 1 IKEF CCCCCCCCCC[C@H](C)CCC[C@]1(C)C=CC(=C2C(=O)O[C@@H](CC(=O)O)C2=O)O1 2356570381 GTHQWTZYJQZCCN-HEKZAOSPSA-N 448.600 5.892 30 1 IKEF C=C(CC)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645202 ISMRCQPYIOMHBM-YRKXSXQZSA-N 428.745 8.415 30 1 IKEF COc1cc(C)c2c(c1)CC[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2 13462747 HISWTECQBAVTJH-JCYYIGJDSA-N 440.624 6.104 30 1 IKEF biogenic C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 40847780 WGSYIFPPMZUQAN-TWTBAZAXSA-N 426.597 5.312 30 1 IKEF Cc1ccc(CS/C(=C/c2cc(Cl)cc(Cl)c2)C(=O)c2ccc(Cl)cc2)cc1 64532189 DEGRDDAYWQXJTC-WSDLNYQXSA-N 447.814 8.112 30 1 IKEF N#Cc1c(N2C(=S)N=C(c3ccccc3)O[C@@H]2c2ccccc2)sc2c1CCCC2 66263237 YVMUQBKDBUGJMG-JOCHJYFZSA-N 429.570 5.766 30 1 IKEF N#C[C@H](c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c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c1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1C(F)(F)F 587097607 LSZIVHYOPHINPY-UHFFFAOYSA-N 443.116 6.049 30 1 IKEF C[C@@]1(c2ccc(C#N)cc2OCC2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335091 JDYCHHZDPFWCMX-VPUSJEBWSA-N 443.474 5.466 30 1 IKEF C=CCOc1cc(Cl)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587691137 CHXDCQYEOYOCAR-BIBXISHDSA-N 440.740 5.439 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587733565 OPLOWWIVYKWKCQ-OYLFLEFRSA-N 435.340 5.925 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2c3ccccc3cc3ccccc23)N1 587735284 VKXYBVMZSOVIKM-SGANQWHYSA-N 445.335 6.196 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)/C=C\c2ccccc2)cc1 587884572 NHUCSYUHGXYZKP-GDNBJRDFSA-N 448.349 5.600 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2cccnc2c1 587888406 LZKTUBAFXVXVMU-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(OC)nc2[nH]1 587958323 DXMLEJWAJQMKHO-KHPPLWFESA-N 441.704 8.717 30 1 IKEF COc1cccc2c3c(cnc12)CCN[C@]3(CCCCC#N)c1ccc(C(F)(F)F)cc1 963054552 IBJWWLFJOFJLLL-XMMPIXPASA-N 439.481 5.735 30 1 IKEF C[C@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963112357 SGSNJAMHDDNXAR-IGKIAQTJSA-N 425.507 5.234 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O 2356323528 CCIDYQNJQGSFBK-ZCIKLXKXSA-N 440.668 6.447 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(C2=CC[C@H](O)CC2)cn(O)c1=O 2356441690 BFJKFLDLQKCOHR-CUWPLCDZSA-N 441.568 5.033 30 1 IKEF C[C@@H]1C(=O)O[C@@H]([C@H](O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@H]1C 2356732496 UISXVQNCBCKQHL-AMBGOQTOSA-N 440.624 5.105 30 1 IKEF C=C1[C@H]2C[C@@H]3C(=O)CC[C@@]4([C@H](C)CC[C@H](C)C(C)C)O[C@@]35[C@@H](CC[C@@]54C)[C@]2(C)CC[C@H]1O 2356795264 LTKPGLGDCJUKLL-XRLFBNAISA-N 442.684 6.335 30 1 IKEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(C(F)(F)F)cc1 29489460 KAVYHQJTNNEIPJ-QGZVFWFLSA-N 436.528 5.628 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(/C(O)=N/S(C)(=O)=O)cc1 43705840 YHSSFEMRYVBBNF-UHFFFAOYSA-N 438.678 6.844 30 1 IKEF Cc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)s1 64485733 MCMUNNKIOYNTKD-UDWIEESQSA-N 429.950 6.775 30 1 IKEF Cc1ccc([C@@H]2C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72171961 GYTDNAPSBMETBY-YADHBBJMSA-N 425.440 5.325 30 1 IKEF CCC/C(=N\OCc1ccc(-c2ccc(F)cc2)cc1)[C@H]1C(=O)CC(C)(C)[C@H](C#N)C1=O 101784024 QRVDHQOKZPXAJH-ZSPXPNBASA-N 434.511 5.489 30 1 IKEF C[C@@H](c1ccccc1)N(Cc1ccccc1)/C(=N/c1ccccc1)SCc1ccccc1 103947694 WVXUCEFCKNTJBW-RAQGXPHNSA-N 436.624 7.871 30 1 IKEF Fc1ccc([C@H]2N[C@H](c3ccc(F)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1 169325869 RGBVBCQNQZFFQV-QEGGNFSNSA-N 432.514 6.340 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 194931871 XEEOFGDMYYXUMT-VJGLKGPISA-N 425.613 5.012 30 1 IKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587623884 BICONRSEKONKSM-UHFFFAOYSA-N 429.998 9.392 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587708686 ZCZDMHUBQHZIFO-AYLIAGHASA-N 441.127 5.252 30 1 IKEF O=Cc1ccc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897524 HUNJKNCBCHJNKV-UHFFFAOYSA-N 428.340 5.245 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C/c3cccs3)cc(C(=O)O)c2c1 587920370 FGIMEPVBBKBHCC-CMDGGOBGSA-N 445.927 6.227 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356337932 IEUYPKKOHSWZRJ-ONSVZHFASA-N 438.740 8.335 30 1 IKEF CC(C)=C1CC=C([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)C1=O 2356412434 PTTPQVVXFQBCKP-PAPOTSPLSA-N 438.696 7.268 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1C 2356444139 MRGMMQWYCIJEHI-AVBSYJKISA-N 426.509 5.185 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OC)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356506999 NVNMXERVUKFEQT-CZUWRWKESA-N 428.701 7.180 30 1 IKEF COc1cc2ccc(=O)oc2c(OC)c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c1c(Cl)cccc1Cl)N/C(S)=N/c1c(Cl)cc(Cl)cc1Cl 26293088 ZELIBUYXLBABLR-UHFFFAOYSA-N 441.598 6.680 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 33414370 JHZCXWFOTHJWTD-NBHLSZMOSA-N 441.439 5.227 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@H]1CO1)NC(C)=O 43706477 JFFSBAITSLBIDY-UIOOFZCWSA-N 425.698 6.948 30 1 IKEF CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)cc([C@@H](C)CC)c2oc1=O 64550104 DEQVFDDJLSLKBU-VQCVXAJWSA-N 438.907 6.033 30 1 IKEF COc1ccc([C@]23Cc4cc(C#N)ccc4[C@@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1 102852348 SWERHAOHGWQAID-IAPPQJPRSA-N 449.462 5.095 30 1 IKEF C=C(CC/C=C(\C)CC/C=C(\CCC=C(C)C)C(=O)O)[C@H](O)CC1=CC(=O)C=C(C)C1=O 238786081 YVIDBLJNDNIELA-DGDZBOIRSA-N 440.580 5.582 30 1 IKEF Cc1c(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cnn1C 587625910 MJDAAJHUJMVASV-UHFFFAOYSA-N 425.279 5.416 30 1 IKEF CCCCCCCCCc1[nH]c2c(C(=O)O)cccc2c1C(=O)N[C@H]1CCCCC1=O 587637488 DQMAHKDQHXIXIT-IBGZPJMESA-N 426.557 5.401 30 1 IKEF CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892288 FKZMBRQOZLWRRB-UHFFFAOYSA-N 444.280 5.510 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cn3ccsc3n2)cc1 587898035 BFQCLBDDUKSNGM-UHFFFAOYSA-N 440.355 5.080 30 1 IKEF 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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 4074001 FVWJYYTZTCVBKE-HOSPYWTJSA-N 442.728 6.997 30 1 IKEF COc1ccc([S@](=O)c2ccc([C@H](C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1 26267995 UXBPYISKBNGZMG-HVNZXBJASA-N 436.621 5.514 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C(\COC(C)=O)[C@@H](COC(C)=O)OC(C)=O 29398762 JBGPFGGWRXAJQC-NLMGNCMNSA-N 448.600 5.160 30 1 IKEF Cc1cc(C)cc(OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1 68573683 OHOAIMMQSQXBAH-JTQLQIEISA-N 434.201 5.244 30 1 IKEF biogenic CCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O 100139295 LVOSRQQFQXFPAL-HEFFAWAOSA-N 425.610 5.243 30 1 IKEF CCCCCCCCCCCC[C@H](C)CC[C@@H](C)CCCCCCC[C@@H](C)CCCC 102186668 FXPWKBBSKOIRTE-CHQNGUEUSA-N 436.853 11.907 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2OC)c1 169977622 QESZUJHFKAOSPJ-UKTHLTGXSA-N 449.711 5.656 30 1 IKEF C=C[C@@](C)(O)[C@H](CC=C(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 238775533 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587909322 SNUXFORQSDGCMG-UHFFFAOYSA-N 427.887 5.872 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C(N)=O)c2[nH]1 587965219 PVYZJZKKIGRBQI-ASOIFYRWSA-N 435.612 5.598 30 1 IKEF CN1C(=O)C[C@@H]2CN[C@@H](c3c(F)cc(C(F)(F)F)cc3C(F)(F)F)c3cccc1c32 963019855 FRWLQBYGXDKWKF-DYBLOJMWSA-N 432.339 5.006 30 1 IKEF CC1(C)OB([C@@H]2CCC[C@]3(C2)c2ccccc2CCN3[C@@H](C#N)c2ccccc2)OC1(C)C 963183945 CPMCEQUJYWEQKA-CRRLPVGBSA-N 442.412 6.041 30 1 IKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 1857593564 MPYTWDPXNZREQT-GIDUJCDVSA-N 426.428 5.725 30 1 IKEF C[C@H]1C=C[C@]2(C)C[C@H](C)CC[C@H]2[C@@]1(C)C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c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c1cc2ccccc2c2cccnc12 169338251 DCSALRJUFPIJQC-MUUNZHRXSA-N 434.668 7.664 30 1 IKEF CC[C@H](/C=C\[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257554552 UKMCCFHULJHJNS-AZVPBFNKSA-N 426.685 6.980 30 1 IKEF endogenous,in-man N#Cc1cc(Br)c2[nH]c([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)nc2c1 587078042 FUKQVVSHMGZQBE-JCGVRSQUSA-N 425.717 5.677 30 1 IKEF COc1ccc([C@]2(C[C@H](C)C#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336365 MVWQXTWDJAOWNU-YIOXSFGVSA-N 431.463 5.344 30 1 IKEF CCC[C@H](CC1(c2nc3cc(C#N)cc(Cl)c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781461 KEJBLINZOBZXDH-HXUWFJFHSA-N 449.982 6.450 30 1 IKEF O=C(/C=C/c1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)c1ccccc1O 1857606909 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COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@@H]1C1=C([C@H](CC(C)=O)OC1=O)[C@@H]2/C=C/CC(=O)C=C(C)C 95913685 YUKMBANVQSKWPZ-ICDHASEDSA-N 442.596 5.147 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O 140556858 OINPZQORURIPFB-UNYJLYLKSA-N 443.510 8.948 30 1 IKEF CCC[C@@H]1C(C(=O)SCCc2ccccc2)=C(C)N=C(c2ccccc2)[C@@H]1C(=O)OCC 169721255 ZWJCPSWEKHXRBU-ISKFKSNPSA-N 449.616 5.861 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2Oc2ccccc2C#N)N1 587735025 UMJQHICKLCLXJX-PSLXWICFSA-N 437.312 5.876 30 1 IKEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc2n1C(C)(C)C 587895263 FBKOBMHJAJMQRH-UHFFFAOYSA-N 446.353 5.256 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(C)nc2[nH]1 587962029 WNULFHSVXIHTIQ-ZHACJKMWSA-N 425.705 9.017 30 1 IKEF COc1cccc2cc3c(nc12)[C@@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(C)cc1)NCC3 963046498 JLNZOSQJXSMBDJ-HHHXNRCGSA-N 444.384 5.033 30 1 IKEF C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC=CC(O)(CC)CC)=CC[C@H]23)C[C@H](O)C[C@@H]1O 2356343973 XDBOQJCMEXOPMU-NLZJKIAQSA-N 440.668 6.181 30 1 IKEF CC(C)=C1CC=C([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]23C)C1=O 2356412435 PTTPQVVXFQBCKP-PRLLENLWSA-N 438.696 7.268 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CC[C@H]1O[C@@]1(C)CCC=C(C)C 2356419644 ZBGRMKZSJNJFTN-IHLOFXLRSA-N 426.729 9.816 30 1 IKEF CC(=O)O[C@]12C[C@H](C)[C@H](c3ccccc3)[C@@H]1C=C(CO)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C 2356698858 RAFVFJZIZJRLDN-TUOWQXDKSA-N 436.592 5.228 30 1 IKEF CCCCCCCCCCCCC[C@H](Oc1cccc(OCc2ccccc2)c1)C(=O)O 59675339 BSMRSUQAOOJWTK-MHZLTWQESA-N 440.624 7.799 30 1 IKEF Cc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(c3ncc(-c4ccccc4)s3)[C@@H]2CO)cc1 95872050 LFJUFKOYHMRACT-MZKUHISZSA-N 437.568 5.642 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176593 UOBNYABJPAVLNE-DEOSSOPVSA-N 447.556 5.939 30 1 IKEF C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCCC 169315267 SEVRXEFEEPFZOQ-QLXKGHOTSA-N 429.601 6.316 30 1 IKEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(COC(=O)[C@@H]4[C@@H](C)CC[C@@H]4C(C)=O)CCC[C@@]32C)C1 238733584 BACJZVCXASSNGU-PBJSNUSUSA-N 440.668 6.916 30 1 IKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587716326 ZQCXOQOIXLENCX-RNODOKPDSA-N 442.294 6.351 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccsc2-c2ccc(C#N)cc2)N1 587841716 CCSDMOOCKNEYNX-ODXCJYRJSA-N 427.342 5.812 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@@H](CC(=O)O)[C@@H]1CCN 2356320166 JUECXXDEPSBHKA-FPCALVHFSA-N 425.657 6.784 30 1 IKEF C[C@@H](CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 2356343525 QOEPZHFZXUROGV-OXBRCSRPSA-N 430.629 5.632 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 2356473096 SGBNYANGOPKPRX-ZWWYJORCSA-N 438.652 6.655 30 1 IKEF CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1 14969966 JITODBYUQIXPEO-NRFANRHFSA-N 428.598 5.676 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1Br 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N#CC[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548747 QMIJYHVDYFPMJX-KNQAVFIVSA-N 426.255 5.470 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2nc(Cl)c[nH]c-2n1 587960018 NOGBWGTVPGQSNY-MDZDMXLPSA-N 447.111 8.708 30 1 IKEF Cc1ccc(C)c([C@@]2(C3CCCCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963194869 UOEPCYBSIBCUIN-IOWSJCHKSA-N 434.627 7.250 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCOc1c2ccc(Cl)c1Cl 963198421 UZOHZUKEHOWWPB-OZXSUGGESA-N 449.381 6.533 30 1 IKEF CC(C)C(=O)[C@@H]1C(=O)c2ccccc2[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963198549 WGAGCKGQICNCSZ-WWPJHQMMSA-N 434.539 5.091 30 1 IKEF CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(OC(C)C)c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c1cc(F)cc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 198625237 VRTKPBPHLREWJF-UHFFFAOYSA-N 444.550 5.114 30 3 IKEF COCCNc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC 29123925 HBULUYHVBOFATD-UHFFFAOYSA-N 447.322 5.232 30 1 IKEF C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1 66101559 GSSRHUQSZRAIFE-SCNRIBLKSA-N 436.726 5.786 30 1 IKEF CCCCCCCC[n+]1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cn2cccnc21 66103365 HJXBGVZCEMFRIN-UHFFFAOYSA-N 429.544 6.225 30 1 IKEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(F)cc1 73298530 ILSWSBAHSXKBEC-WJLKFNGGSA-N 438.583 5.559 30 1 IKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCC 136817885 IHFOKUGZVRWBAV-CONSDPRKSA-N 436.853 12.051 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C[C@@]5(OCC)O[C@H](OC)C(=CC[C@H]3[C@H]12)[C@@H]45 137912186 HWMGYRPZZSXFAX-QQTWFBAWSA-N 428.657 6.739 30 1 IKEF O=C(CCCCCCCCCCCCCCc1ccccc1)C1=C(O)CC[C@H](O)C1=O 238739188 OPBCNSVNRHISNZ-VWLOTQADSA-N 428.613 6.405 30 1 IKEF CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 299869320 UJZCXJRZRWUUIU-VWLOTQADSA-N 429.560 5.911 30 1 IKEF FC(F)(F)Oc1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900736 FLXGSJHJMGIDQY-UHFFFAOYSA-N 447.210 5.884 30 1 IKEF C=C1CC(c2nc3ccc(O)c4c3c(c2CCCC2OCCO2)-c2ccccc2C4=O)C1 586992798 XJDUMBUDYBGTMH-UHFFFAOYSA-N 427.500 5.281 30 1 IKEF N#Cc1cc(Br)c2[nH]c([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2c1 587151556 RPXYGSDTIQOKGJ-FQEVSTJZSA-N 440.247 5.644 30 1 IKEF Cc1ccccc1COc1cccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963192997 JQUCGSVQIXYSTE-FIRIVFDPSA-N 444.578 6.786 30 1 IKEF C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2ccc(OC)cc12 1772601831 LSRNRXDBSXAYPY-ASVSJHMLSA-N 434.967 5.494 30 1 IKEF CC[C@H](C)c1ccc([C@H](C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1 1857768153 AZOFJFRTKKNOCL-OALUTQOASA-N 427.979 7.275 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H]2[C@H]3CC(C)(C)CC[C@@]3(C=O)CC[C@]21C 2356459537 QDYUYQBKNKSZGI-IXNFQKHQSA-N 426.685 7.246 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356461401 FOLFFJNPESRETA-WAKBXIBOSA-N 440.712 7.204 30 1 IKEF CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C(C(C)=O)[C@@H](O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356551391 DOIMWOSWVYLKKV-CZHWDLJDSA-N 444.656 5.863 30 1 IKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4=C(C)C(=O)CC[C@@H]4[C@H]3C(=O)C[C@]12C)C(=O)O 2356593896 AZHNBRFDDOPONL-WFZXHDRGSA-N 440.624 6.151 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2C1 2356751316 RHBOPTJMQZOWFF-NUFROZRCSA-N 426.685 6.958 30 1 IKEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 103667915 LFRSQOSFSOTZCY-RKKARLDVSA-N 448.906 5.068 30 3 IKEF CCCCSC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]1CC#N 4887554 JFFSTLYNUSZJBJ-JMTDQOONSA-N 431.642 6.061 30 1 IKEF O=C(O)/C=N/OC[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557800 RVWGMIRPEXXBLC-UJBXUPAJSA-N 432.520 5.565 30 1 IKEF CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26579377 ZDMOPYDSEMQQQO-ZOWATALDSA-N 448.651 5.838 30 1 IKEF C=CCc1ccccc1OCc1sc2ccccc2c1CCN1CCC(N(C)C)CC1 27547937 FYIYSCHMWQYQEC-UHFFFAOYSA-N 434.649 5.777 30 1 IKEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](/N=C(\N)Nc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C 36126821 BFUBGEOPCXZUKU-WNYZNKIASA-N 447.667 6.258 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C 43552924 QCGMIFBWAQSUQY-SMDMFZACSA-N 426.729 8.025 30 1 IKEF CCCCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1 43781320 QBOYJNHVJAUQKN-UHFFFAOYSA-N 432.486 7.278 30 1 IKEF COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(C#N)cc(OC)c21 58590778 MDBCFHWVBJBVPK-UHFFFAOYSA-N 428.330 5.116 30 1 IKEF CCCCCCCCCc1ccc(-c2cccc([C@]3(O)NC(=O)c4cnccc43)c2)cc1 64415825 GGFIWIATBNCHQX-MUUNZHRXSA-N 428.576 5.979 30 1 IKEF CC(C)C1=CC2=CC=C3C(C)(C)C[C@H](OC(=O)c4ccc(O)cc4)C[C@@]3(C)C2=C(O)C1=O 85967761 SYLIIAGUDJOQLG-UZTOHYMASA-N 434.532 5.588 30 1 IKEF biogenic CC1=C(C(=O)OC(C)(C)C)C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N1 95585995 BODCGURTCBVEAF-LDADJPATSA-N 446.469 5.242 30 1 IKEF CCCCCCCCCCCC(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95596136 BCJOKNMJJSKICX-UHFFFAOYSA-N 441.612 6.331 30 1 IKEF CSc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176417 OAOOOQSTZQGTLS-NRFANRHFSA-N 448.544 5.579 30 1 IKEF CC(C)[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 96906564 XEKRTOWRQBAVBA-DNJMEJSESA-N 442.559 6.648 30 1 IKEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)C2 101148229 VQRXJDFSVAHLSS-PGCGBBBBSA-N 437.587 5.448 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccs2)cc1 103201719 AKUJNYSSHAQJDW-IGNIHAMZSA-N 434.513 5.384 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(C)s2)/C1=C(\O)OC(C)C 104084815 CEUAROQVJUWLET-MBUQFDFQSA-N 427.591 6.272 30 1 IKEF Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3ccccn23)c(O)c1 299832766 VTZPVWOLFRJCFG-VAWYXSNFSA-N 433.305 5.674 30 1 IKEF C#CCN(Cc1nc2cccc(Cl)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190911 PXJJYRFMFGVQQA-UHFFFAOYSA-N 441.918 5.601 30 1 IKEF COc1cc(-c2ccc(C#N)cc2)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587569568 GRZRVNCVOIEPHQ-LEAFIULHSA-N 449.462 5.642 30 1 IKEF COc1cc2c(cc1OC)[C@](CCc1ccccc1)(c1ccc(C#N)cc1)N(C)[C@H](C)C2 962617004 ARESRTAQUOMNPZ-NGOKVRLYSA-N 426.560 5.328 30 1 IKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)C)c(NC(=O)OC(C)C)c1 1857539583 HMFGWVMBOVDYKL-UHFFFAOYSA-N 441.503 5.379 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O 1857620735 UXNVVKWCGHAZIW-IMHHWWNFSA-N 443.672 7.226 30 1 IKEF C=CCCCCCCCCCCCCCCCCCCCCCC=CCCCCCC 2356307418 WUUJWLKQQKDYQL-UHFFFAOYSA-N 432.821 11.891 30 1 IKEF C#CC=C[C@H](O)CCCCCCCCCCCCCC=CCC#CCCC=C[C@H](O)C#C 2356798738 SVACVAMHPMITNN-IHLOFXLRSA-N 436.680 6.888 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@]1(C)CCN(C=N)c2c(C)ncnc2N1O 2356825917 HGJMRBHAYMAWOY-BQPVGQOPSA-N 439.648 6.135 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO 32840876 SNMGFBFZTAYEBF-UHFFFAOYSA-N 442.725 7.485 30 1 IKEF endogenous,in-man C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791788 ZGTCTEBBFVUQEB-JYUOZGIFSA-N 446.672 5.210 30 1 IKEF c1ccc([C@H]2CS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)cc1 49089948 MXPGUMXPYQQMOV-OAQYLSRUSA-N 430.602 6.016 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1OC)O2 59777404 HBGUTBHLNQISCQ-WAIKUNEKSA-N 438.520 5.610 30 1 IKEF biogenic CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)O 86037885 WCTIXLYLQXMYKU-UHFFFAOYSA-N 438.737 9.413 30 1 IKEF biogenic C/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](CC(C)C)(OC)NC1=O 138899063 XLZMSDIJSDSYBH-MEJDJHDDSA-N 427.629 5.602 30 1 IKEF CCC(=O)OCC(=O)[C@]1(C)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)CC[C@]21C 253700139 IYRCKWKZCNZKJU-JTWHCADGSA-N 430.560 5.161 30 1 IKEF CCC(=O)OCC(=O)[C@]1(C)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)CC[C@@]21C 253700143 IYRCKWKZCNZKJU-LSZYBKSESA-N 430.560 5.161 30 1 IKEF C=C(CCCC(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255247549 NPIVGUZJVICOLJ-WJQSYXMBSA-N 428.745 8.415 30 1 IKEF N#Cc1ccccc1SC1=C(O)C[C@@H](c2c(Cl)cccc2Br)CC1=O 299826529 GWYLMRVMCFHIIN-GFCCVEGCSA-N 434.742 5.983 30 1 IKEF Fc1c(Br)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1F 586909696 IHAOTUGDEAPWQJ-KRWDZBQOSA-N 441.316 5.253 30 1 IKEF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 586981518 QEAKTVFYIGZHEA-UHFFFAOYSA-N 445.242 5.982 30 1 IKEF FC(F)(F)c1cc(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc(C(F)(F)F)c1 587109257 DZJUKDQXVJWRKB-UHFFFAOYSA-N 446.700 6.864 30 1 IKEF CC[C@@]1(c2ccc(Br)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193148 KYERNPNSBLNBBU-JWQCQUIFSA-N 431.377 6.226 30 1 IKEF Cc1cccc2nc(N/N=C/c3ccc(Br)cc3Br)sc12 1772637402 SKRVLEOIDJDWEM-QGMBQPNBSA-N 425.149 5.576 30 1 IKEF COc1cc(N2C(=O)[C@H](c3cccs3)[C@H]2c2cccc(N=[N+]=[N-])c2)cc(OC)c1OC 1857594832 RNHIZXOJJPVPKP-WOJBJXKFSA-N 436.493 5.587 30 1 IKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(C)cc1 1857629690 GNNKETMECKTZQR-SANMLTNESA-N 446.701 7.082 30 1 IKEF C=C1CC[C@@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]1CCC(C)=O 2356443798 ZALLMFCMPZGPFY-KAYWLYCHSA-N 448.732 8.741 30 1 IKEF C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@H]1CC2(C)C 2356621545 GSIPEHFNXVOOIA-QPQIGGPASA-N 426.685 7.198 30 1 IKEF C=CCN(C)C/C=C/COc1ccc(-c2nsc3cc(Br)ccc23)cc1 13519693 INIICDJWFWGRPP-SNAWJCMRSA-N 429.383 5.779 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCN(C)CC/C=C(/C)CC[C@@H]1OC1(C)C 13650881 QVSSLEUYYYXQOL-MKYJULMFSA-N 429.733 8.412 30 1 IKEF CC(C)(C)OC(=O)Nc1ccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1 14979967 GUENLYHQAHGHTF-UHFFFAOYSA-N 445.519 5.878 30 1 IKEF CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2c1C 28567952 OQRXDAFGIDXOEY-UHFFFAOYSA-N 446.894 5.880 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801256 BFTLGLGNLAVSON-SMSLBXCSSA-N 444.704 5.943 30 1 IKEF CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NCC(=O)OCC 44246966 NUWOJTPHZLUQQN-SANMLTNESA-N 433.677 6.816 30 1 IKEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCN4CCCC4)cc3)c3ccoc3nc2c1 72142334 NRNILGSJNUUZOV-RDRPBHBLSA-N 444.535 5.570 30 1 IKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cccs1 169704803 LPFQDYVMRMMREQ-UHFFFAOYSA-N 426.501 5.309 30 1 IKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@]12Cc3c(O)ccc(O)c3C[C@H]1O2 253693580 XHSQLTJRPQKNHN-AKYAJDCASA-N 440.580 5.066 30 1 IKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(O)c(OC)c1 299823060 JTEZLLMSYQSPOA-UTCHGTJQSA-N 445.644 7.009 30 1 IKEF CC(C)[C@H]1CC[C@@H](NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1 618011786 JFHNERUCADILDZ-WZJNIGMMSA-N 440.635 6.480 30 1 IKEF Cc1cc2c(cc1F)[C@@](CCCCC#N)(c1ccccc1I)NCC2 962299613 OXHHBSNOAIVCEG-OAQYLSRUSA-N 448.323 5.212 30 1 IKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCC#N)(c2ccc(C(F)(F)F)cc2)N1 962958144 OTNNSOXDDMMFCK-CPJSRVTESA-N 439.525 6.829 30 1 IKEF CC(=O)C(=CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356335865 FVDBETHWYUBTJW-BGAKKLLMSA-N 426.685 7.124 30 1 IKEF C=C(CC[C@H](C)C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356542539 VHOHRPODRURUEC-LPJBWESWSA-N 440.756 8.415 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OCC)C4=C(O)C(=O)C[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 2356797697 OIPDBIHCUSYWTD-PRKBPHSISA-N 442.684 7.274 30 1 IKEF COc1ccc([C@@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1OC 22341083 CWCJJWBHQFIGHA-CPJSRVTESA-N 438.483 6.044 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O 29551441 ZGLHBRQAEXKACO-PHDDBGTDSA-N 428.657 5.727 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C 69482353 UEWBRSZKEWLYPN-PBWLKOAKSA-N 426.729 8.335 30 1 IKEF biogenic,in-vitro CCCCCCCSC[C@H](O)COc1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1 169321973 NJFSOGTWQCAYPT-QGZVFWFLSA-N 444.549 5.088 30 1 IKEF CCN(CC#CC#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1 169977663 USOJQQZZCHMWNX-UHFFFAOYSA-N 431.696 5.403 30 1 IKEF 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IKEF Fc1ccc(CCNc2cncc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 82068443 OSFZKYIIKVRRIM-UHFFFAOYSA-N 445.338 6.100 30 1 IKEF CCCCCCCCN1[C@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2 101977661 WGGDYPRITOXJOD-UIOOFZCWSA-N 431.664 7.247 30 1 IKEF C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNC(=O)c1ccc(Cl)cc1 169346921 OYZSHKMOCKOKND-UNMCSNQZSA-N 445.788 5.695 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC 169622707 MQARWVHIFSASCF-YPKYBTACSA-N 436.853 11.907 30 1 IKEF COC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCC=C(C)C)C1=O 169649665 OXCLERMCUJFPAJ-JYHGMIBOSA-N 442.640 5.641 30 1 IKEF C[C@H]1C(=O)C=C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@]3(C)CC[C@]12C 238758965 RTLMKGXMQXAELM-MGIZKUGISA-N 440.712 7.205 30 1 IKEF Fc1c(Br)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1F 586909701 IHAOTUGDEAPWQJ-QGZVFWFLSA-N 441.316 5.253 30 1 IKEF N#Cc1ccc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568989 GWCJNXOEQJDANW-IGKIAQTJSA-N 437.426 5.308 30 1 IKEF C[C@@](O)(c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587626115 QQVYOKUVQPRREN-SNVBAGLBSA-N 433.192 5.994 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Cl)cc2Cl)N1 587694952 MSJFOVAWLRHWDN-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(=C)C)CC[C@@]4(C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 685935875 QQMJMPCYCIGUQX-JJXPCIISSA-N 440.712 8.285 30 1 IKEF biogenic,in-vitro C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356640388 ZSDKIQPSLDRFPQ-RLMSMOSBSA-N 444.700 5.742 30 1 IKEF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)C(=O)CC[C@@]54C)[C@@]3(C)CC[C@@]2(C)CC1=O 2356647361 JRSBVXYQMNBWIO-WFBMFWISSA-N 438.696 7.556 30 1 IKEF C=CCCCOC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473443 DSQSZBYLXUBISF-QHCPKHFHSA-N 438.476 5.115 30 1 IKEF CC(C)CC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26469422 CXOGVWIYGNWLIB-BIQLSFLYSA-N 436.434 5.239 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(CC)CC)C[C@@H](O)C[C@@H]1O 38791809 QFGMSRFTMOGGMD-YHJZYTGLSA-N 428.701 7.370 30 1 IKEF C[N+]1(CCC2CCCCC2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505013 JGZPNRUKZCVELA-HQMKYQCWSA-N 441.683 7.244 30 1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/Cn1c(=O)n(C)c2ncnc(N)c21 200769316 ALKCILAUEYWKPP-PJYQPWIOSA-N 437.632 5.238 30 1 IKEF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](O)CC[C@]12C 238785573 ZZQLLCIGGWVNLX-DKODOKDKSA-N 436.680 7.520 30 1 IKEF CCCCCCCCOc1cc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2cc1Br 586907163 SWXWHYMEULIHES-CQSZACIVSA-N 437.378 5.874 30 1 IKEF COc1ccc([C@]2(c3ccc(CC#N)s3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530772 HLBOWHIGXUHMBU-SANMLTNESA-N 429.541 5.611 30 1 IKEF Cc1ccccc1[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587734169 QNGHSTJJILVIKF-FYSMJZIKSA-N 435.340 5.594 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(Cl)ncnc2[nH]1 587963054 NKFRBONUCIHKLG-NTGVFLOYSA-N 429.008 5.943 30 1 IKEF CCCCCCC[C@H](O)CC/C=C\CCCCC(=O)n1nc(O)c2ccccc2c1=O 1857629766 ZZOLZENEADEMLL-VORVDVFJSA-N 428.573 5.361 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)OCC=Cc1ccc(O)c(OC)c1 2356525534 RQJUAEBONLZLLI-UHFFFAOYSA-N 446.672 8.219 30 1 IKEF C=C(C)[C@@H]1C[C@]2(C)[C@H](CC[C@H](OC(=O)C=CC=C(C)C=CCCCCC)[C@@H]2C)C(=O)[C@H]1O 2356599608 GRKMYOFGMGYHPG-MKZXGYHNSA-N 442.640 6.116 30 1 IKEF C[C@H]1CCC[C@H]2C=C[C@H]3[C@@H](C)C=CC=C[C@@H](C)OC(=O)[C@H](C)C(=O)C(Cl)=C(O)[C@@H]3[C@@H]12 2356873279 ZDZUJCWDEUTDAT-AXSQLCHVSA-N 432.988 5.748 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)OCC(C)C 13430041 YRZXZJLXQRFIQC-UUCMJPHJSA-N 432.645 6.954 30 1 IKEF CC(C)c1cccc(C(C)C)c1NC(=O)C/C(CC(c1ccccc1)c1ccccc1)=N\O 13600139 YDPXWWTXCJURFR-QLTSDVKISA-N 442.603 7.314 30 1 IKEF CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCCCCC(=O)O)c2cccnc2)c1 13796634 DSIPHKLHGKYYCB-LPYMAVHISA-N 433.556 5.185 30 1 IKEF CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CC[C@@H]1O 40917667 TVYJUATUYSOJRR-WCEFEDQISA-N 432.404 6.360 30 1 IKEF N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)c([N+](=O)[O-])cn2)cc1 103256914 SNDIGQRMHUARMH-UHFFFAOYSA-N 435.654 6.358 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)s1 103887291 FURFMSJDVOLSFS-KOFWKCOMSA-N 427.953 6.085 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 104065262 YTFIIHOOGPCANQ-IQMCKVSPSA-N 441.549 5.431 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255234204 MHGLNDDJLDJDBG-VNVWUCBQSA-N 442.728 7.140 30 1 IKEF CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O 299822576 RMAPFHNEULNCEO-ZVBGSRNCSA-N 438.119 5.548 30 1 IKEF CCCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cc(OC)cc(C)c21 474609103 OFBNLUIAZSCQRD-XQNSMLJCSA-N 436.596 5.165 30 1 IKEF C=CCc1c(/C=C/[C@@H]2C(C)=CCCC2(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992787 ZPKRNUAIGOYZDS-DGXIYAMASA-N 435.567 7.276 30 1 IKEF N#Cc1cc(Br)c2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c2c1 587064085 AJAWJUZDOPNEKJ-UHFFFAOYSA-N 428.673 5.689 30 1 IKEF CC(C)CCOc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br 587191908 UDDPXZUIWRSWSX-AWEZNQCLSA-N 428.330 5.762 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccc(F)cc3)CC2)N1 587733997 MJNYHOIKHMWGHN-DRKNDHHNSA-N 431.324 5.492 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccc(OC)cc1)N2C 653742647 HSPXGMDTHHIXNR-DEOSSOPVSA-N 425.573 5.334 30 1 IKEF C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO)C(C)C 2356807817 YEQDOUFWRWWFNK-NXUKOMGLSA-N 444.700 5.744 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356809337 AQDGFQVOOUYFIC-QGXGIMFHSA-N 448.688 5.147 30 1 IKEF CNCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12 14208907 NKEUPUJTVALZIK-UHFFFAOYSA-N 441.560 5.069 30 1 IKEF COc1ccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@H]2c2ccccc2)cc1OC 22341089 CWCJJWBHQFIGHA-NBGIEHNGSA-N 438.483 6.044 30 1 IKEF biogenic CCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C 34801724 GDWAEOPDOGIQAU-TZIWHRDSSA-N 426.642 5.055 30 1 IKEF CCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@H]1c1ccccc1 43470003 MYXMZCZUIUOYNG-VWLOTQADSA-N 432.674 6.078 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C)C(C)(C)[C@@H]1CC3)C(C)C 44221305 KBHVSNYZPRMDBJ-WMBHWPLJSA-N 438.784 10.000 30 1 IKEF CCCCCCCCn1cc(CC(=O)N2CCCC2)c2cc(-c3cccc(C)c3)ccc21 64548953 VAGOXPOVHTYJHF-UHFFFAOYSA-N 430.636 7.142 30 1 IKEF CCCCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12 95593324 FHXHUSJGTRNFBL-UHFFFAOYSA-N 427.721 7.384 30 1 IKEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 101505539 SVILWCIGEZESEP-RQWYTQMRSA-N 444.700 6.485 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 101654783 RXXNCEAUEXFOIA-SEXCWSBGSA-N 443.590 5.591 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](/N=C(\N)Nc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C 118922396 BFUBGEOPCXZUKU-SQQHQBGRSA-N 447.667 6.258 30 1 IKEF C/C(=C/C[C@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 255254915 ONKLCMDSFPJYHC-FJOSUXRLSA-N 440.712 7.754 30 1 IKEF C=CCc1cccc2nc(-c3csc(Cc4ccc(NC(=O)OC(C)(C)C)cc4)n3)[nH]c12 587013927 GESUZEYXXFXZKU-UHFFFAOYSA-N 446.576 6.353 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1Br 587158396 XOVSMZIAUZMMDN-UHFFFAOYSA-N 444.348 6.742 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587592550 AFIOHFNPZLQQTF-LSYYVWMOSA-N 446.543 6.618 30 1 IKEF N#CC[C@@]1(c2cc3cccnc3s2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962951651 IGDIMDNTGKUMLV-QFIPXVFZSA-N 443.494 5.124 30 1 IKEF CC(C)C(=O)[C@@H]1C(=O)c2ccccc2[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963198547 WGAGCKGQICNCSZ-HFASVGIHSA-N 434.539 5.091 30 1 IKEF C=C(C)[C@@H]1CCC(C)=CCC[C@](C)(Cl)[C@@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 2356560182 UAHZWYSHSHABFU-ZJZGAYNASA-N 441.008 5.259 30 1 IKEF CC(=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O)CC[C@]1(C)CCC=C(C)[C@@H]1C 2356563364 ZFZOXCIPQCNIRP-ZTOMLWHTSA-N 447.619 6.166 30 1 IKEF CC(C)[C@H]1CC[C@@]2(C)CCCC(=NN=C3CCC[C@@]4(C)CC[C@@H](C(C)C)C[C@]34C)[C@@]2(C)C1 2356708651 XLRONLOPJWYWMC-XOZYHWPASA-N 440.760 9.089 30 1 IKEF C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 38513209 SXNPXUJAUIINIU-JTLRLOPKSA-N 426.597 6.017 30 1 IKEF CCCCCCCCCCc1c(C)n(C(=O)c2ccco2)c2ccc(S(=O)(=O)O)cc12 43989777 HZAJJAWJWMIKMN-UHFFFAOYSA-N 445.581 6.161 30 1 IKEF CSc1ccc(CN2CC(C)(C)[C@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1 72119716 MFUPVAJJYYGPPT-LJQANCHMSA-N 434.483 5.115 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CC[C@H](O)CCCCCC 86046362 REBPYWVQAXHTNE-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 169312715 LUEVMUJDOWTCKJ-WEVVVXLNSA-N 446.290 5.382 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1C[C@@]2(C)CC[C@]34C[C@]35CC[C@@H](O)C(C)(C)[C@H]5CC[C@H]4[C@@]2(C)C1)C(C)C 255222604 KHFAAQBEUXOQJX-LDOBRJPOSA-N 440.756 8.415 30 1 IKEF N#CC[C@]1(c2ccc(OC(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328476 JGTZDLPCOVIBNR-XUZZJYLKSA-N 439.389 5.301 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587406042 DERVVBQGCHHONJ-HPSBNPPZSA-N 433.592 5.813 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#CC(=O)c2ccccc2)(c2ccccc2)N1 587815715 PASXWDODMKEIQP-CRICUBBOSA-N 448.335 5.252 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587819737 MWCWXUYCOIMXFM-YFMCZXFPSA-N 438.340 5.813 30 1 IKEF Nc1ccc(Oc2ccc(F)cc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896128 OARBCVUUUAETTH-UHFFFAOYSA-N 443.305 5.217 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 587906583 MCSVSACEOWXNJH-UHFFFAOYSA-N 430.847 5.979 30 1 IKEF COc1ccc(-c2nn(-c3ccccc3)c(C#Cc3cc(Cl)ccc3OC)c2C=O)cc1 587911814 SGUDZMBNAHFSCJ-UHFFFAOYSA-N 442.902 5.422 30 1 IKEF C=CCOc1ccc(OCC=C)n1-c1ccc(Br)cc1OCc1ccccc1 587941077 PJPJYOZJGNCBCF-UHFFFAOYSA-N 440.337 5.948 30 1 IKEF CCC[C@@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N[C@H](CC)Cc2c1[nH]c1ccccc21 962947762 OLUYJUSQHASFIV-PIKZIKFNSA-N 444.428 5.435 30 1 IKEF COc1ccc([C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857656297 MINBBKWEUIHJBK-YADHBBJMSA-N 432.321 5.358 30 1 IKEF CC1=C2C=C[C@]3(C)C(=CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]34C)C2=CC(=O)C1=O 2356593481 LOQUYCNWTOCMPN-NPPGYBOZSA-N 448.603 5.991 30 1 IKEF N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12 14955833 SKJCGFAZESXJPB-UHFFFAOYSA-N 432.483 5.202 30 1 IKEF O=C(O)CCC/C=C/C[C@@H]1[C@@H](COCc2ccccc2)[C@H]2C[C@]1(C#Cc1ccccc1)CO2 26011744 HNDGLXBLNRTVHT-IRJIBYOHSA-N 444.571 5.477 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](c4ccccc4)C2)[C@]13C(=O)O 28021512 CYJISELXMMZBFJ-GPWRVCKFSA-N 447.575 5.429 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4[nH]3)ccc2Cl)c1 29045118 MBIDFEZSWRDKLB-UHFFFAOYSA-N 444.705 6.766 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)[C@@H](C)CC[C@H]12 33917165 NXAIHHHELDCRMP-XAFONIBJSA-N 446.628 5.837 30 1 IKEF CCCCCCCCC[C@H](C)CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43285029 DVJVFQDCZQZGRP-QHCPKHFHSA-N 433.677 7.525 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 66252424 KLXIWLMHFIHGCI-WLRTZDKTSA-N 442.471 5.234 30 1 IKEF O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccc(Br)cc1 96930250 KVTRNYSVQDGYDY-UHFFFAOYSA-N 446.324 5.369 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)C2CCCCC2)c1 169977680 NHKNQRYVWFVEPG-UKTHLTGXSA-N 425.733 7.075 30 1 IKEF N#Cc1nc(Cl)cc2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc12 586997893 FSAVHZBEFLHKQI-SOFGYWHQSA-N 425.673 5.676 30 1 IKEF Fc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1Br 587090335 RIRMIZCEAHKCIY-UHFFFAOYSA-N 433.043 5.389 30 1 IKEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)CC2=O 587471600 UHNJZXMXHCWQBG-MHZLTWQESA-N 440.499 5.349 30 1 IKEF CCOC(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625773 NCUDUDOKEKUJOF-UHFFFAOYSA-N 447.306 5.757 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1Br 587880107 QWROWOWZZBLFCF-UHFFFAOYSA-N 431.544 5.120 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1 587899649 BKGVVTRIWWRPCC-UHFFFAOYSA-N 447.062 8.721 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)c(Br)c1O 587900550 RYNMVKQKHAZVOD-UHFFFAOYSA-N 430.523 5.287 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)COc1ccc(C(C)C)cc1 587902959 SRLKVYWGXMIPLZ-UHFFFAOYSA-N 433.935 5.889 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br 587963589 OYPDTYDRBIOJEG-HOTGVXAUSA-N 435.406 6.222 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@@H](CC(C)C)CC(=O)/C2=C\Nc2cc(C)on2)N1 962952628 VKVXCPPWYBEIMF-GILCZCIXSA-N 446.595 5.605 30 1 IKEF CCCCCCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc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c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(F)(F)F)cc2)C1=O 13559380 HQNNEEJQPNJQSS-UHFFFAOYSA-N 438.467 5.135 30 1 IKEF CCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 14140965 BHKGHKHKDXVQJF-OLILMLBXSA-N 430.522 6.696 30 1 IKEF biogenic C=C(C)[C@H]1CC[C@@]2(CO)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C 39107428 AVTGBULLOOYGRR-AYHBXSNGSA-N 426.729 8.026 30 1 IKEF CCCCCCCC/C=C/CCCCCCC/N=C(\S)NCc1ccc(O)c(OC)c1 43273706 FXZZLJUVUXEOKQ-ZHACJKMWSA-N 448.717 7.424 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)[C@H](O)CP(=O)(O)O 44247131 RTUKNWBCTSYVKX-IRLDBZIGSA-N 435.586 5.147 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)cc1OC 58564047 MLGSOUQPJHLBJG-YRNVUSSQSA-N 436.548 6.290 30 1 IKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)ccc21 84741433 SIFCEWXBXAZVND-MHWRWJLKSA-N 448.497 6.619 30 1 IKEF CCCCCCCCN(N=O)c1cccc(N(CCCCCCCC)N=O)c1[N+](=O)[O-] 95604391 MHEHMBHWMKKXKK-UHFFFAOYSA-N 435.569 7.291 30 1 IKEF Cc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)cc2c1 103277036 GALZVQOWTIBWCT-UHFFFAOYSA-N 427.920 5.735 30 1 IKEF Fc1c(Br)ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587094918 KBMYCXFNKCMWNU-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF C=C1CC([C@@]2(CCCCC3OCCO3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1 587831632 IKHXXGXXZSOBKP-IVZQSRNASA-N 438.381 5.217 30 1 IKEF COc1ccc(-c2ccc(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2)cc1OC 587927598 SFXPKDBJQYTCMO-UHFFFAOYSA-N 434.293 5.548 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(OC)c(COc2ccc(C#N)cc2)c1 963222752 CSMUDXPYIDBESW-PIIWDFAUSA-N 426.560 5.892 30 1 IKEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(OC)cc3)c2)c(F)c1 1857761054 PUDWDJSLPIRAKN-JCSUNJAGSA-N 434.463 5.380 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@@]21C)C(C)C 2356335831 DNWGDOYQDCNQQI-XPLXMPKZSA-N 430.673 5.738 30 1 IKEF C[C@@H](CC[C@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 2356407707 IFSZTTVBHPWHLF-IFBYPFJISA-N 432.689 5.961 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2C[C@@H](O)C(C(C)=O)=C[C@]21C 2356414318 JBPWKIMADBDSID-RQJGOQIASA-N 430.629 5.473 30 1 IKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)C3=CC[C@@]4(C)CC[C@](C)(C=O)C[C@H]4[C@@]3(C)CC[C@H]12 2356420552 FRJNLOYQCMSRFK-RIPDFJJPSA-N 438.696 7.556 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(F)(F)F)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27422831 DHBWMCQAVWJVMD-SKYPZYDZSA-N 434.498 5.346 30 1 IKEF N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1 28379011 UTHUXMFOXAKPJE-UHFFFAOYSA-N 441.494 5.469 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)CCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 29238327 WKTIGYIYJKESCJ-HOJAUZMESA-N 430.673 6.095 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO 32840967 KIWLCEXSSGNBJU-SANMLTNESA-N 442.725 7.485 30 1 IKEF endogenous,in-man C=C1CCCC(C)(C)[C@@H]1C[C@@H](O)/C(C)=C/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 35259335 QXSVGYIHTCMMOA-UDEUFLGDSA-N 444.744 7.840 30 1 IKEF Cc1ccc(S/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1 64553923 MLORPCZGDKMFIB-KGENOOAVSA-N 443.793 7.427 30 1 IKEF COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC)c(CC=C(C)C)c1 71332437 JMEPHTGIVHBLLT-VQHVLOKHSA-N 431.326 5.577 30 1 IKEF C=CCN1C(C)(C)CC(N(C(=O)N(C)C)C2CC(C)(C)N(CC=C)C(C)(C)C2)CC1(C)C 149671847 GGIKVZBXSWMMCH-UHFFFAOYSA-N 446.724 5.385 30 1 IKEF CCCCOc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1Br 587262367 QMXGBIURCXUCNK-UHFFFAOYSA-N 428.286 5.121 30 1 IKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587567398 AARJBADSQXCTQC-OIEGUCRUSA-N 429.447 5.267 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C 587818160 CGTVFURGNVKPBL-ZAMGYDSWSA-N 434.393 5.845 30 1 IKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963028693 PEFFFOHVDNVJHM-NUJSINJASA-N 435.571 5.184 30 1 IKEF C[C@@]1(CC(=O)Nc2cccc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197239 SDUTUOHRVJTMCO-AZGAKELHSA-N 429.951 5.707 30 1 IKEF CCCCCCC=CCCCC[C@H](CCN)[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@H](C)O 2356711990 IWYCQTVSKHOJKZ-KMQNXVAFSA-N 445.688 6.369 30 1 IKEF CCCCCCCC[C@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)nc1 2356843132 NCFMMOWGDPQRJI-IFMALSPDSA-N 427.589 5.926 30 1 IKEF CSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1 14971257 YEQBMHWVACZUNK-SFTDATJTSA-N 449.542 5.323 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 40955180 WFPGMTGDYDCQLS-LMQQRSCXSA-N 426.641 5.769 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl 95575537 IXDXJQWRAUZFCF-UHFFFAOYSA-N 449.422 7.005 30 1 IKEF O=C1/C(=C/c2cc3c(ccc4ccccc43)nc2Cl)CCc2c1[nH]c1ccc(Cl)cc21 103299642 ONOUACCZHOQYDV-RVDMUPIBSA-N 443.333 7.389 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 103523404 LDXTXVPICJYUBF-SRIJWZPRSA-N 448.357 5.083 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C(=O)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255280267 XEMZJOMDKONECD-UPQQKAQNSA-N 438.696 7.412 30 1 IKEF CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587227918 CSCJVDBABQFAHN-UHFFFAOYSA-N 437.428 6.010 30 1 IKEF CCCCCCCCCc1[nH]c2ccc([C@@H](C)CC)cc2c1C(=O)N[C@H]1CCCCC1=O 587640865 CBJUUFGANYBMRJ-RDPSFJRHSA-N 438.656 7.216 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)c3ccccc3)c2c1 587642443 SBXBRYFHLDLUFO-LBPRGKRZSA-N 445.378 7.202 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@@H](C#N)c2ccccc2)(C(F)(F)F)N1 587703145 FVUIUBHXUNVXKD-CDNVCLAFSA-N 427.239 5.187 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(N2CCCCC2)c1 587882488 CAILPNJPTVTXQH-UHFFFAOYSA-N 435.782 5.348 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccc(F)cc1 587896013 MPJMXRHIHOANFQ-UHFFFAOYSA-N 428.290 5.635 30 1 IKEF CCCCCCCCCCCC[C@@H]1CC[C@@]12c1c(ccc(OC)c1OC)C[C@@H](C)N2C 962620459 IEGXLMAAPPXDEO-FAHANXHHSA-N 429.689 7.497 30 1 IKEF Cc1cccc2c1[C@H](C1=C(Cl)[C@H](C=O)CCC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963914310 HJKJIJFDGFMOTR-JKSBSHDWSA-N 447.959 5.165 30 1 IKEF C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 2356621544 GSIPEHFNXVOOIA-ILYLHNMBSA-N 426.685 7.198 30 1 IKEF N#CCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 1651311 TXHVOBZSUFKHPV-UHFFFAOYSA-N 427.508 5.173 30 1 IKEF COc1cc(C)c(O)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)C(=O)CC=C(C)C)c1 14488339 JCKYVJZLCQFWAZ-MRKASKATSA-N 440.624 6.547 30 1 IKEF CN(C)CC[C@H](CNC(=O)Nc1cccc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 28112939 VIBIQBCOLRUYES-HSZRJFAPSA-N 446.982 5.736 30 1 IKEF C=C(C(=O)C[C@H](C)[C@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 44360541 ZBIUJNBNGDFYLA-BVXYSFPUSA-N 440.668 5.993 30 1 IKEF CSc1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 224561409 MYRATSMQMCEONN-HXUWFJFHSA-N 443.450 5.187 30 1 IKEF CC(C)(C)Oc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(N)cc1F 587136214 LIXMGSBGKAOOMF-UHFFFAOYSA-N 435.343 6.166 30 1 IKEF COc1ccc2[nH]cc([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2c1 587346907 NZNHZONLHGOYOB-AZGAKELHSA-N 442.446 5.189 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(c21)CCCC3(C)C 587406407 CBPYXCQGPVHUQY-OHZJNBGDSA-N 443.543 5.012 30 1 IKEF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cccc(C#N)c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587932946 SINKSMGNNHWHLU-RBTNQOKQSA-N 443.591 6.331 30 1 IKEF C[C@@H]1CC=C2[C@@H](CCCC2(C)C)[C@@]1(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356531392 XPBBMGKNBSHXLB-CERFGUIQSA-N 447.619 5.855 30 1 IKEF C[C@H](CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Oc1ccccc1C#N 198906860 UVWTYPLLAWGIDG-HSZRJFAPSA-N 440.587 5.364 30 3 IKEF C(#C[C@@H]1CC[C@H]1C#Cc1ccc(-c2cccs2)s1)c1ccc(-c2cccs2)s1 13383486 AJDPUENWMJCJEF-ROUUACIJSA-N 432.660 7.696 30 1 IKEF biogenic O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(F)c1 13489807 JYTKBXPZIJHSAS-UHFFFAOYSA-N 431.307 5.543 30 1 IKEF C[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 58583229 SKMMAHRIKRAUSX-JENFVULKSA-N 439.386 6.978 30 1 IKEF C/C(=C\CC[C@@H](C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)CC[C@H]1OC1(C)C 59155530 XKTXMMLYQVPCBO-AAPTUFHDSA-N 442.728 8.001 30 1 IKEF in-vitro CO[C@@H]1Cc2sc(-c3ccc(C#N)cc3)cc2C2(CCN(Cc3ccccc3)CC2)O1 95556193 WWTAXZBCGVHUPJ-VWLOTQADSA-N 430.573 5.323 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccccc2F)/C1=C(\O)OC(C)C 104009006 LHIAETUABUDTQB-PCJLTZCTSA-N 425.525 6.041 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@](C)(CC[C@@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 238731128 IFVLEXPVJXHCAY-ZGGKNGCMSA-N 440.712 7.348 30 1 IKEF N#CC[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572747 WPJRTBVMQBELFZ-NAKRPHOHSA-N 433.463 5.830 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(F)cc(F)c2[nH]1 587959609 MMDYSKGVWFNWEX-MDZDMXLPSA-N 446.670 9.591 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(Br)[nH]c2ccccc12 963196766 QYOBKRZXBRJZOJ-UPVQGACJSA-N 442.360 6.143 30 1 IKEF CCOc1ccc([C@]2(C=O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OCC 963198766 WQGHTWXBIVRCSK-LBNVMWSVSA-N 440.543 5.049 30 1 IKEF CCCCCCC#Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(N)n3)c2)cc1 1772627459 QFVYROCXKAPBHZ-UHFFFAOYSA-N 439.606 5.515 30 1 IKEF Cc1ccc(-c2nnc(COc3ccc(/C=N/Nc4nc5ccccc5s4)cc3)o2)cc1 1911585255 XKCNIEXGUMLVDA-AFUMVMLFSA-N 441.516 5.680 30 1 IKEF CC(=CCC1=CC(=O)c2ccccc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c1ccccc1 38140219 AVFNXDMKAUKSEC-ZVCPGOHDSA-N 440.580 6.118 30 1 IKEF Cc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)s1 64479866 MBDVQBZYAOXHOF-UDWIEESQSA-N 434.941 5.688 30 1 IKEF C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2 71280652 GPEWLGXPSCQRSE-ULJHMMPZSA-N 438.951 7.168 30 1 IKEF Cc1ccc(Oc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 71315991 PCAUAHYJHANSHS-VUTHCHCSSA-N 431.495 6.046 30 1 IKEF O=C(O)CN1C(=O)/C(=C\c2ccc(Oc3ccccc3)cc2)S/C1=N\c1ccccc1 72174872 BSNAWUZTBSPMBH-LPCFMYKTSA-N 430.485 5.168 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118936884 HUNLTIZKNQDZEI-CQUPPVDASA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=C(CO)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255197434 AXYMDYKOGLVJIX-YBXTVTTCSA-N 442.728 7.141 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc(C(F)(F)F)cc2)N1 587716691 VXZPNQHTEYCTON-TZOQJCELSA-N 430.239 5.165 30 1 IKEF COC1=C(C(C)(C)C)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)C(=O)[C@@H](C(C)(C)C)C1=O 963108234 NBUPLJGGHSSJRK-QMHKHESXSA-N 438.395 5.095 30 1 IKEF CC1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=C1C2=C(C=CC(C)(C)O2)C(=O)c2ccccc21 2356608664 FLRGQEAYSIMFHC-UHFFFAOYSA-N 448.518 6.228 30 1 IKEF CC(=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)CCC=C1CC[C@@H](C(C)(C)O)OC1=O 2356608698 TUABVOVSYMCRNZ-DEOSSOPVSA-N 440.580 5.257 30 1 IKEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)[C@]12O[C@H]1CCCC2=O)OC 2356789286 DCQVCWXEFXQBGF-JCTONOIOSA-N 440.024 5.218 30 1 IKEF C#C[C@H](O)C=CCCCCCCC#CCC=C[C@@H](O)C#CCCCCCCC=C[C@@H](O)C#C 2356808084 YLBILQOUQFOMEY-OIFRRMEBSA-N 448.647 5.082 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@H](C)[C@H]1O 3941249 PSWKLSOBPNHZSY-SSRAEHQESA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCCCC1 36349408 YHCQLBBUXGFCKS-UHFFFAOYSA-N 447.660 7.522 30 1 IKEF CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c(=O)cc(CC)oc12 36349938 DYRANSXLAKFTAH-UHFFFAOYSA-N 429.601 6.860 30 1 IKEF CCCCC[C@@H](C)/N=C(/Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br 45335590 MPXCSUUBWISUOQ-CQSZACIVSA-N 449.349 5.912 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C=CC(=O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 66251068 HVDFONKTLBTCGS-VAKVGTBTSA-N 440.712 7.348 30 1 IKEF C=C[C@@H]1[C@@](C)([C@@H](C)C(=O)O)CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]21C 66263596 JIJBCKTUZZUZGI-DIEYUIMASA-N 442.728 8.365 30 1 IKEF in-vitro CC#C[C@@H](CC(=O)O)c1ccc(O[C@H]2CCCc3nc(-c4ccc(C)cc4)sc32)cc1 71334576 RDGSLINMZIQBIF-REWPJTCUSA-N 431.557 6.157 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCC 86000463 HSORUTIZNHMFGI-PMERELPUSA-N 438.825 10.920 30 1 IKEF biogenic CCc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(O)cc1 95591476 WPAVACKPLITGTA-MUUNZHRXSA-O 437.519 5.310 30 1 IKEF CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937320 FFKIQLXJMQUBQZ-QJJYYMLQSA-N 426.685 6.980 30 1 IKEF endogenous,in-man CCCCCCCC[C@@H]1[C@H](C)c2c([nH]c3ccccc23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 139239952 QWCYEDXOPGWJIG-JUXKHHMRSA-N 442.603 6.925 30 1 IKEF CCN(CC)C(=O)c1ccc(NC(=O)NC(C)(C)c2cccc(/C(C)=N/O)c2)cc1Cl 299829580 LPRNFUFWJNWRCV-JFLMPSFJSA-N 444.963 5.077 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(Cc4ccc(OC)cc4)Cc4ccco4)[C@@H]3C[C@H]12 504491848 ACEUHIHDDORUHP-BKVOUIBNSA-N 449.591 5.605 30 1 IKEF biogenic FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Br)cc(Cl)c2[nH]1 587090689 VPDNDSMBHIHRGO-UHFFFAOYSA-N 449.498 5.904 30 1 IKEF N#Cc1cccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153640 WNYSJKPDKHCKKM-UHFFFAOYSA-N 426.480 5.114 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Br 587455520 CMTXCFHZTZICQG-IBGZPJMESA-N 449.728 5.479 30 1 IKEF N#Cc1ccc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568990 GWCJNXOEQJDANW-RPLLCQBOSA-N 437.426 5.308 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@@]3(C[C@@H](C)[C@]2(C)C1)N[C@@H](C)Cc1cc(Br)c(F)cc13 587817868 NMFRBEAABGOKBE-GQSQBFQYSA-N 432.421 6.666 30 1 IKEF C/C(=N\N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccn1 1772651709 IBSAMYXGDIYKRV-DDUHHROPSA-N 449.377 5.688 30 1 IKEF CC(C)(C)c1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 1857614416 NRMVEFMVAWYAOM-LHLOQNFPSA-N 430.335 5.749 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C)C(C)C 2356453118 ORSGOYIZHGXIIP-DSUACGPSSA-N 428.701 7.156 30 1 IKEF C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 2356516888 NPIVGUZJVICOLJ-JXERBCQUSA-N 428.745 8.415 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(C)C(C)(C)[C@H](O)CC[C@@]43C)[C@H]12 2356580804 AJVVQMKOBFELEX-MVUBQYLPSA-N 440.756 8.415 30 1 IKEF C=C1C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356599600 GIQOHSBJFWWSAH-ROURDUCTSA-N 440.580 5.404 30 1 IKEF C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](OC(=O)CC(=O)OCCCC)[C@@H]3C(C)(C)CCC[C@]23C)O1 2356643060 FLQJTWRILTVLCE-UBTYOKOFSA-N 448.644 5.998 30 1 IKEF CC1(C)CCC[C@]2(C)C(=O)CC[C@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@H](O)C[C@H]12 2356681593 ZGAZLDOAFMUNOH-RLEXRCFOSA-N 426.622 5.467 30 1 IKEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]2(C)[C@@H]2C[C@@](C)(O)C(=O)C[C@@]2(C)C1 2356695079 SCPWRAAPJZSMPZ-RIUKICKJSA-N 434.576 5.457 30 1 IKEF CC1=C[C@H](C)[C@@H]2[C@H](C=C[C@@H]3[C@H](C)C=CC=C[C@H](C)OC(=O)[C@H](C)C(=O)C(Cl)=C(O)[C@@H]32)C1 2356850582 PRDYFVACIFYQON-WEWKTBBJSA-N 444.999 5.915 30 1 IKEF COc1cc(Nc2c(C#N)cnc3ccc(/C=C/c4ccncc4)cc23)c(Cl)cc1Cl 14945481 QWRYGYFGIWRNOR-NSCUHMNNSA-N 447.325 6.731 30 1 IKEF CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H](N(C)[C@@H]1CCCc3ccccc31)C2 28135639 FRZRQGVRAANXRI-WMZHIEFXSA-N 435.637 5.861 30 1 IKEF C=C1C[C@@H]2C[C@H](C1)/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1 45357508 RPISMJRNFDVCGC-OGVGHEIDSA-N 446.543 5.743 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 169319163 PSWKLSOBPNHZSY-RZXGOTMZSA-N 430.673 5.951 30 1 IKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(C)cc2)cc1 299862836 KCCCQEBSFMAIKH-RUZDIDTESA-N 429.560 5.829 30 1 IKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587089760 BQSHFMVCHHJXSI-UHFFFAOYSA-N 444.322 6.639 30 1 IKEF CCCCCCCCCCCCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205480 AZZHNRSIJPRTNK-UHFFFAOYSA-N 427.632 8.690 30 1 IKEF COc1cccc(-c2c(CCC=O)c(Cc3ccc(F)cc3)nc3c2oc2ccccc23)c1 587359156 DNSQMOTWIPCJQE-UHFFFAOYSA-N 439.486 6.518 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2Oc2ccc(C#N)cc2)N1 587739457 GZPKINAQBKKTDX-QKFKETGDSA-N 437.312 5.876 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C/c1ccccc1)CCC[C@H]2C=O 587822379 KCENBDFIAKXCQF-NTDZFXCHSA-N 428.345 5.400 30 1 IKEF O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)F 963117866 ZLYQUBRLUOFNQT-FXAWDEMLSA-N 445.378 5.630 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@@H]4[C@H](C)C[C@]5(OCC)O[C@H](OC)C(=CC[C@@H]3[C@H]12)[C@@H]45 2356423615 HWMGYRPZZSXFAX-LGHSRISCSA-N 428.657 6.739 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C 2356456224 VOKLEOFNMAVWIU-PMFSBMBUSA-N 426.729 8.335 30 1 IKEF C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356624475 DJEHHOPRZXJCAP-IEUNZIDYSA-N 438.696 7.556 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2C3=O 2356634418 FMMTXAYCCGIFHN-ICQFIBIESA-N 426.641 5.865 30 1 IKEF CC(C)C[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43025726 FDKBEZMUANVMMK-NRFANRHFSA-N 428.367 5.788 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C2SCCCS2)cc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c1ccc(-c2ccc(OC)cc2)cc1 299864630 MRVALQCODXKFRM-VWLOTQADSA-N 445.559 5.529 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(OC(F)(F)F)c1 587891494 HRWCWKDXBRJVKX-UHFFFAOYSA-N 436.644 5.256 30 1 IKEF CCC1=C[C@H]2CC[C@@]34C[C@]35CC[C@H](NC)C(C)(C)[C@@H]5C[C@H](OC(C)=O)[C@H]4[C@]2(C)CC1=O 1857580796 SYUURWMFWZRXEP-JTHPMXSQSA-N 427.629 5.064 30 1 IKEF CC(=O)N(C(C)=O)c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 1857638368 AWCDMFTTZUFQSJ-UHFFFAOYSA-N 433.511 5.641 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C(=C)CCCC(C)(C)O)C[C@H]1O 1911574512 ZNLUYNXUIANHNV-FSLAVVFASA-N 442.684 6.261 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C(=C)CCC(C)(C)O)C[C@H]1O 1911585271 YPEXBCWAMGJZJI-QRFUGANNSA-N 428.657 5.871 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@@H]3CC[C@@]21C 2356344106 ZQLOAGFNRKBEAJ-PJGWXIGNSA-N 430.567 5.558 30 1 IKEF CC[C@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)C3=CC[C@]12C)C(C)C 2356668638 WYYJPXGEABMVGW-BDDOKYRNSA-N 442.684 6.095 30 1 IKEF C[C@@H]1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C=O)CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@@]3(C)CC[C@]21C 2356676207 PLHCCRHQUKTWNO-JRAGYHONSA-N 442.728 7.428 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5[C@@H](C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356713591 MTVOJHFFWYVRLV-GZGRGSAZSA-N 426.729 8.025 30 1 IKEF CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356854291 RNIWMCWDERIKJG-ZDOXYVPDSA-N 432.626 5.505 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)n(C)c1=O 28952574 UVKBNDDDMIQENX-ADTBMUDUSA-N 444.572 5.110 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1 34891660 HUYPYIHTRIQMSS-UHFFFAOYSA-N 437.286 5.817 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OC[C@H](O)C(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791780 OZYSSKAEOAUHFU-XFIHYOMWSA-N 446.672 5.330 30 1 IKEF N#Cc1cncc(-c2cccc(OCCN3CCCCC3)c2)c1Nc1cccc2[nH]ccc12 40394572 WMEKLMVCWRPPGA-UHFFFAOYSA-N 437.547 5.710 30 1 IKEF C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)cc1)O2 71294450 XMJAXOWNGMRCEN-BWAHOGKJSA-N 434.532 6.524 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2)cc1 82153542 OLVFTSJLGPCCQV-RRUAPTDLSA-N 426.512 6.179 30 1 IKEF Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C#N)nc1N2 95577996 UAVBKLSQGLKZKO-UHFFFAOYSA-N 446.576 5.320 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)c(C)c1 96176590 BPYNHLCSAKBPQS-QHCPKHFHSA-N 447.556 5.857 30 1 IKEF C[C@H]1C/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc2C1 96272607 ARHNPUVWSDLLSI-JDZFCHDFSA-N 428.517 5.455 30 1 IKEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(I)cc1)C2 102006218 FPAYQOPMRQEOMP-NJYVYQBISA-N 446.332 5.010 30 1 IKEF CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC 103233676 ANGVBCAIGDGZPF-UHFFFAOYSA-N 426.818 8.201 30 1 IKEF CC(=O)O[C@@H]1C[C@@]2(C)C[C@@](O)([C@H]3CC=C(C)C(=O)C3)CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 166714740 ZTMQHXLRDHJYRQ-DMYJDGCZSA-N 430.629 5.617 30 1 IKEF C=C[C@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OC)C(C)C 238745306 QAEGQEWDOLCCQB-KACOWUTDSA-N 442.728 7.570 30 1 IKEF C#C/C(C)=C/CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]45C[C@@]35CC[C@]12C 253659948 LGBIOWFICRZFSP-DXYYBLIWSA-N 436.724 7.782 30 1 IKEF CCCCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253991800 RIHLEMRMITXTAP-YIVCSDMHSA-N 429.733 7.997 30 1 IKEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1 586911444 YSPSYYCXFMSPMY-SANMLTNESA-N 426.560 6.519 30 1 IKEF N#CC[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332725 RUZKQEIEEFMQMW-GGAORHGYSA-N 442.273 6.006 30 1 IKEF C[C@@]1(c2ccc(OCCCC(=O)O)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963203072 KFHHBNQRUKLPDP-IXCJQBJRSA-N 440.543 5.317 30 1 IKEF COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C=NO)cc3)C[C@@]21C 1549616639 GJMNAFGEUJBOCE-YTFMROOWSA-N 449.591 5.426 30 1 IKEF CCC(=O)c1ccc(/C=C2\CC/C(=C\c3ccc(OC(=O)C(C)C)c(OC)c3)C2=O)cc1 1772655396 XIQSXVXQYRBMFF-NNFYUIBOSA-N 432.516 5.679 30 1 IKEF C#CC=CCCCCCCCCCCC=CCCCCCCCCCCC#CC#CCO 2356802937 WOSQGDIHMFFFGM-UHFFFAOYSA-N 436.724 8.533 30 1 IKEF COc1cccc(-c2c(-c3ccccc3)[nH]c(C)c2C(=O)ONC(=O)c2ccccc2)c1 1656944 ZKERBMJBWOTKKI-UHFFFAOYSA-N 426.472 5.168 30 1 IKEF C=CC[C@H]1C2=CC[C@@H]3[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H]1O 26726029 DFUJSIYYSMCNEG-WXULTLNMSA-N 426.729 8.191 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC/C=C/1C 35259332 WJJYXJMPVHUGHS-HVUZPGJOSA-N 426.729 8.886 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)CCc2ccccc2)[C@]13C(=O)O 101333892 SXUPABLZZAGAEC-LSUVKTBZSA-N 434.576 5.113 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cccc2ccc3ccccc3c12 169337263 CJWJXNQCIVPKBD-GDLZYMKVSA-N 433.680 8.269 30 1 IKEF C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc3ccccc3c1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 215529422 QBXIXOBMUCJUFN-DWDLPAIWSA-N 442.624 6.787 30 1 IKEF CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257512815 PKESXWKAOMUZDM-GLSKKAQWSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@H]1CC3 261496010 GFGANDKVOKQAGH-AJTBGGCKSA-N 426.685 7.268 30 1 IKEF endogenous,in-man CCCCCCCCOc1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2cc1Br 586884062 JSBSLLNZELMSOK-MRXNPFEDSA-N 435.406 6.682 30 1 IKEF CCCCCCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444730 GJWWFOURFIJQMD-VIZCGCQYSA-N 448.647 8.039 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(N3CCCCC3)cc2)N1 587764225 CGCHJLBGRWBOLV-WAIKUNEKSA-N 442.376 5.270 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C)c(F)cc2[nH]1 587962569 YNSGDGGSSFIXOV-ZHACJKMWSA-N 442.707 9.761 30 1 IKEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C=CC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 2356801552 RPJCKWYUHRKRDB-JCPRRBMKSA-N 433.548 5.869 30 1 IKEF O=C1C([C@@H]2C[C@@H](c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3O)N=N2)=C(O)c2ccccc21 2356820260 BAOJOQSWNSFNRF-IPJJNNNSSA-N 441.443 5.515 30 1 IKEF C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 3919210 USBHSZPRMPADOE-QMFOPCRCSA-N 432.520 5.912 30 1 IKEF Cc1cccc(-c2cc([C@H](OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C 28357984 MHNLZNAHRFCLMU-NDEPHWFRSA-N 432.527 5.754 30 1 IKEF COC1=C(CC(C)(C)COC(=O)c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O 28459521 KOOOSTOMWUHHTK-UHFFFAOYSA-N 428.484 5.393 30 1 IKEF CCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 43617581 RAEXCZJKEFOKAQ-RDPSFJRHSA-N 446.632 5.453 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCC2)[C@@]13C(=O)O 101479608 MRHWVBNJEKNBCY-QGKWSYLXSA-N 442.596 5.035 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 238783166 LHWBDOOYCJHPPX-UHFFFAOYSA-N 431.705 8.093 30 1 IKEF CCCCCCCCCCCCCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990726 FWLTVINXAUNYKX-UHFFFAOYSA-N 443.631 8.314 30 1 IKEF COc1ccc(NN=C(C(C)=O)c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 586996784 PPEQZHUHJPMYJH-UHFFFAOYSA-N 435.483 5.168 30 1 IKEF C=CCc1cccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 587091451 LLAUFHAKQRBNIO-UHFFFAOYSA-N 439.478 5.097 30 1 IKEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587362953 NGXAQATWAMGECJ-MJGOQNOKSA-N 441.483 5.546 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c(Cl)cccc2Cl)N1 587695860 SGYQKUKNNZUUGR-YPMLDQLKSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C(F)(F)F)c2)([C@@H](F)C#N)N1 587709985 DKBJPFNOYFXYTF-XODWSEBVSA-N 445.229 5.246 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(C)(C)C)C(=O)C=C2C(C)(C)C)N1 587818132 CAQFOMAZCLZSTG-ZAMGYDSWSA-N 434.393 5.845 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(N)ccnc2[nH]1 587959288 KWNRCBALQXRVME-KTKRTIGZSA-N 426.693 8.290 30 1 IKEF Cc1ccnc([C@@]2(c3ccc(C)c(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963198981 XFOCBNAFVKYQAQ-BVRKHOPBSA-N 443.594 6.422 30 1 IKEF CCCCCCS[C@H](CC=C(C)C)c1cc(OC)c2c(c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c1cccc(-c2c3c4c(cc(C)cc4n2-c2cccc(C(=O)O)c2)C=CC3=O)c1CO 2356804600 ZGXGWFWTGAAWHB-UHFFFAOYSA-N 439.467 5.015 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 13760851 BJUAIMKVAAEGKG-NAADWKJOSA-N 433.636 5.599 30 1 IKEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(Br)cc1 29486447 KKVOZJLWCZLAMS-KRWDZBQOSA-N 447.427 5.371 30 1 IKEF N#CCCCCCCCCCCCCCCCC/C=C\CCCCCc1ccc(C=O)[nH]1 39066269 AGXKVFRRGMJGAB-QBFSEMIESA-N 440.716 9.251 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@@H]1O 40466264 PSWKLSOBPNHZSY-IMVFUSFPSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)O 44417497 GZSCLHZCZQDVNG-UHFFFAOYSA-N 425.635 6.608 30 1 IKEF C/C(=N\Nc1ccccc1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 72187798 XWZZZMMRSILELS-CVKSISIWSA-N 432.321 5.794 30 1 IKEF N#C[C@H](c1ccnc(NCCc2ccc(Cl)c(Cl)c2)n1)c1nc2ccccc2s1 137690457 XZAGVZYGZSTVEC-CQSZACIVSA-N 440.359 5.703 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C 138573437 BXTRMZFDQUQQDL-XPVRLNRQSA-N 426.641 5.721 30 1 IKEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2cccc(F)c2)c1 147192313 LMECDTIETKAGHQ-UHFFFAOYSA-N 430.432 5.085 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 169316838 RMHQJORXOPJQKI-CCTPBWNGSA-N 441.619 5.757 30 1 IKEF CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)CC/C=C(/C)CC[C@H](O)/C(C)=C\C[C@H]12 195108977 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442.728 7.306 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356799668 USMIPMYKBLYELR-IOYLNEAKSA-N 428.657 6.620 30 1 IKEF C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@H](CSC(=O)[C@@H]1C[C@@H]1C)NC(C)=O)OC 13473237 BQQMBYDDSCJHIL-XLZBOFDYSA-N 433.658 5.617 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC=C3[C@@](C)(CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]2C1 14510296 IFVLEXPVJXHCAY-AKIVNEAWSA-N 440.712 7.348 30 1 IKEF endogenous,in-man CCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O 36241687 OUYQJEBJDOVDIU-UHFFFAOYSA-N 428.481 5.325 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 40368642 QPTWRYOQVNBAPE-WUSLXXCCSA-N 430.673 5.951 30 1 IKEF O=S(=O)(O[C@@H](CNCc1ccccc1)c1ccccc1)c1cccc(Cl)c1Cl 73141468 APFLOYDAWJNIGE-IBGZPJMESA-N 436.360 5.230 30 1 IKEF N#C[C@@H](c1ccc(F)cc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73280540 NPNDKQOYQZARPY-FQEVSTJZSA-N 448.295 5.002 30 1 IKEF C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H]1C[C@@](C)(O)[C@H](O)O1 95626194 SFOPTSUKUQDFIB-LSTZBGQISA-N 430.629 5.041 30 1 IKEF in-man COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176612 YMKSLVWQJLJTLC-QHCPKHFHSA-N 447.556 5.857 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2cccc(C)c2)c1 103200718 HNRRKRJZTVTXMT-RRSKOYKZSA-N 442.511 5.630 30 1 IKEF N#C[C@H]1C(=O)N[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)N(c2ccccc2)C1=S 169689819 VZOMXNSLBHLING-KXBFYZLASA-N 442.327 5.356 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587544758 NTRMJAIAXSOMNC-SIKLNZKXSA-N 443.282 5.967 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Br)s2)N1 587845369 DWAWOXMIKPIGLN-XXFAHNHDSA-N 444.167 5.104 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587855223 HPUJZYNJWDWIAK-XTZNXHDOSA-N 430.408 5.008 30 1 IKEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)N1Cc1ccco1 653880646 AVQRJULJNQREFE-GKBXUSSOSA-N 444.784 5.439 30 1 IKEF Cc1ccnc([C@@]2(c3cccc(C)c3C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963190771 GCPYROOURCJIDU-BVRKHOPBSA-N 443.594 6.422 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H]2CC[C@@H](C(C)(C)O)O2)C[C@@H](O)C[C@H]1O 1772645701 DDIWZQGTNVZJGO-GXHWQPOYSA-N 444.656 5.082 30 1 IKEF CCCCCCCC[C@@H](CC[C@H](C=CC(=O)O)Nc1ccc[nH]1)c1ccc2ccccc2c1 2356353169 JLHXEAWEIILMJB-RPLLCQBOSA-N 446.635 7.904 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C[C@H]4[C@H]5C(=CC[C@@H]3[C@H]12)[C@@H](OC)O[C@@]5(OCC)C[C@H]4C 2356423614 HWMGYRPZZSXFAX-ABWQGKLGSA-N 428.657 6.739 30 1 IKEF CCCCC=CCCCCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O 2356650882 UTDDXZOYFWRGBB-UHFFFAOYSA-N 446.672 8.380 30 1 IKEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)COC(=O)c2ccccc2)O1 2356755145 KHVBEAMYEJGGHW-MWKCMWLHSA-N 426.597 5.551 30 1 IKEF Cc1cc(SC2=C(O)O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1N 29253278 ORDVXSHNZUBPPR-RUZDIDTESA-N 441.593 5.780 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]12 42921473 DSXMIKAVZFWLFV-PAPKCNLDSA-N 442.728 6.996 30 1 IKEF CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1 43574882 WSCJDNVVWDTNCA-OFVILXPXSA-N 448.673 5.936 30 1 IKEF CCCCCCCCCCCCCCCCc1ccc(NC(=O)C2(C(=N)N)CC2)cc1 49781181 FLUAGLPQWHGETG-UHFFFAOYSA-N 427.677 7.365 30 1 IKEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@](=O)c1ccccc1 58513149 QWMGYYFZIHRGPX-WINGJVOOSA-N 443.008 5.216 30 1 IKEF C=C(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 85999350 QAOOAZRWKHFUHK-IHMCZWCLSA-N 428.701 8.760 30 1 IKEF biogenic CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCC2)[C@@]13C(=O)O 169365642 MRHWVBNJEKNBCY-XACCXVCRSA-N 442.596 5.035 30 1 IKEF CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21 254043406 LMNOKOKSRGEJLQ-NRFANRHFSA-N 449.643 5.087 30 1 IKEF O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587109460 KINQADFBLBZUMB-UHFFFAOYSA-N 440.250 5.130 30 1 IKEF CC(C)C1=CC[C@H](C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)[C@@]12C=CC(=O)CC2 653803339 ZKOSXJPBSUPTOB-AUSIDOKSSA-N 426.969 5.910 30 1 IKEF O=C1C(Cl)=C(Nc2nc(-c3ccc(Br)cc3)cs2)C(=O)c2ccccc21 1857609305 TUQUJCUXZJMVQZ-UHFFFAOYSA-N 445.725 5.514 30 1 IKEF C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@H]2OC 2356352343 RPBDTELVTDNUHM-CEGINDPWSA-N 446.587 5.177 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(CC[C@@]45[C@@H]3[C@H]4[C@@H](C(C)C)CC[C@H]5C)C[C@@H]2C(C)C)C1(C)C 2356454050 XBSMHEDXNOIMGC-VWTWVFPVSA-N 440.668 6.929 30 1 IKEF CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(OC)c(O)c1 2356739686 TYMRNQNDCQGMLC-UHFFFAOYSA-N 446.672 8.219 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1C(=O)CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@@]24O[C@@]134 2356789113 CXAIOGJTEZTHPI-SKIWNPSUSA-N 442.684 6.335 30 1 IKEF O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1)c1cccc(Br)c1 6974416 CHBZYYKREFSQNX-WSDLNYQXSA-N 440.253 5.066 30 1 IKEF CCCCCCCCCCOc1cccc(CC(=O)c2c(C(=O)O)n(C)c3ccccc23)c1 38158696 FTQIISMAQQTIOF-UHFFFAOYSA-N 449.591 6.821 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CC)[C@@H]1O 38232351 UAWFORFCJKVYBB-SREWDRRKSA-N 444.700 6.341 30 1 IKEF CCC(CC)(Cc1ccccc1)NC(=O)[C@H](CC(C)C)Nc1ccc(C#N)c2ccccc12 45210857 FWKXHBGICJIDQQ-MHZLTWQESA-N 441.619 6.456 30 1 IKEF CCC/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1 66259582 BCBLIOQXFWKIGS-SZXQPVLSSA-N 436.508 5.451 30 1 IKEF N#Cc1c(-c2ccccc2Cl)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 96933858 QTXNHSWYBXYIRT-MUFRIFMGSA-N 433.902 6.568 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255210836 FVWJYYTZTCVBKE-CIEUHDANSA-N 442.728 6.997 30 1 IKEF C=C[C@@H](c1ccc(OC)c(OC)c1)c1c(OC)cc(O)c2c(=O)cc(-c3ccccc3)oc12 299822059 OAMLVEWBAWVGJG-SFHVURJKSA-N 444.483 5.509 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)nc2c1 587080962 IINHHYAQANLDHM-UHFFFAOYSA-N 431.282 6.329 30 1 IKEF CCCCCCCCOC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596844 PMPYPRJMLNSDJB-WIOPSUGQSA-N 426.509 5.406 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2Br)N1 587680694 VEKWEWHZZDGNNS-ADLMAVQZSA-N 438.138 5.042 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587717729 GNGXVUJUSFODRZ-VOJFVSQTSA-N 443.238 5.178 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587765708 DTMJUKURINNCED-ASSNKEHSSA-N 438.300 5.271 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccco1)c1ccc(CCN)s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c1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28770204 HBPDRSMVJOWMOP-QHCPKHFHSA-N 442.467 5.138 30 1 IKEF CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H]2CO2)c(C)c1 34577486 CKSFJYPXTIDFPS-QHCPKHFHSA-N 438.608 6.181 30 1 IKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1 43589898 LMGWFLYSDKRKTQ-ZLGJCFISSA-N 435.697 6.553 30 1 IKEF c1ccc([C@@H]2CS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)cc1 49031436 MXPGUMXPYQQMOV-NRFANRHFSA-N 430.602 6.016 30 1 IKEF CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)cc21 71315746 AJDKUMUBAFWRBI-UHFFFAOYSA-N 435.339 5.406 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)[C@H](O)CCCCCCCC 86046397 JUVNAIJBSRSODF-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic N#Cc1cccc(S(=O)(=O)c2sc3nc(Cl)ccc3c2-c2ccc(Cl)cc2)c1 149337366 NATLAPZKUYNTHP-UHFFFAOYSA-N 445.352 5.975 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=C)C)CC[C@]21C 238782123 ZTTWSILEGFVQPN-CQALACEOSA-N 436.724 8.111 30 1 IKEF C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255210846 FVWJYYTZTCVBKE-OJNIAJPESA-N 442.728 6.997 30 1 IKEF CC[C@@H](/C=C\[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257554553 UKMCCFHULJHJNS-GMDNCRMOSA-N 426.685 6.980 30 1 IKEF endogenous,in-man C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OCC 587593418 CTOBJRIFAVBVPF-NVQXNPDNSA-N 432.472 5.231 30 1 IKEF N#Cc1cc(Br)c2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc2c1 587784619 SMVCWXCNCFGJBZ-DHZHZOJOSA-N 430.305 5.946 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C/c1ccccc1)CCC[C@@H]2C=O 587822376 KCENBDFIAKXCQF-IEWPXXIESA-N 428.345 5.400 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(C)(C)C)C(=O)C=C2C(C)(C)C)N1 587823007 NWWHMHVTUYVHJV-ZLOXQWCVSA-N 434.393 5.845 30 1 IKEF CC(C)n1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883774 XTDSOKQAXIEHIL-UHFFFAOYSA-N 426.347 5.148 30 1 IKEF CC(C)=C1CC=C([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C1=O 2356412432 PTTPQVVXFQBCKP-AIJMXKGHSA-N 438.696 7.268 30 1 IKEF CC1=C[C@@H]2C=CC[C@H](C)CCCCC=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2356505556 ILSZZTCTDIUCOJ-HWHQUPAPSA-N 431.620 5.824 30 1 IKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@H](C#N)c1ccccc1C 13732427 SMJKLSTZJMPLQA-RUZDIDTESA-N 435.575 5.595 30 1 IKEF C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 33841691 JLUBMMAQMKVTGL-PHKCVZPVSA-N 426.729 9.576 30 1 IKEF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 38280863 RYMHLKHGLSCOPD-BONNHHEPSA-N 428.657 5.561 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@@H](c1ccco1)c1nc([C@H](O)CCC)co1 49881418 GIICRZUNUKTLDB-RDGATRHJSA-N 447.616 7.435 30 1 IKEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 53229640 VMYOGOXDZGRSDC-XNTDXEJSSA-N 429.863 5.997 30 1 IKEF Cc1ccc([C@@H]2[C@H]3CCC[C@H](C3=NOCc3ccccc3)[C@H](c3ccc(C)cc3)N2C)cc1 58511275 ZJOUKDVTIDMLID-IOAKMDBNSA-N 438.615 7.020 30 1 IKEF CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)cc([C@H](C)CC)c2oc1=O 64550103 DEQVFDDJLSLKBU-KDHUCADRSA-N 438.907 6.033 30 1 IKEF O=C(NCCCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)c1ccc(F)cc1 84654769 DLCAXXAGMVNCKX-UHFFFAOYSA-N 440.518 5.063 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1 95598629 DFZDMHBVKLBMCC-UHFFFAOYSA-O 445.756 8.864 30 1 IKEF CC(=O)O[C@]12C[C@H](C)[C@H](c3ccccc3)[C@@H]1/C=C(\CO)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C 103541330 RAFVFJZIZJRLDN-GHJWHRMVSA-N 436.592 5.228 30 1 IKEF biogenic,in-vitro C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C 255274923 WDGHOCRUYGWLGY-IEPMCFEDSA-N 428.701 6.750 30 1 IKEF C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 299862193 JIHVXAPKKMMRTK-UHFFFAOYSA-N 429.608 5.304 30 1 IKEF C=C1[C@H](OC(=O)CC(C)(C)OC)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 523042453 WUOLYAYTKFQILQ-KHCYWNPZSA-N 432.601 5.377 30 1 IKEF biogenic Cc1ccccc1[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334135 HLWFMUXRHUGGPL-PXJZQJOASA-N 449.481 6.014 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338680 USSXTPUXJWJSIB-NOZRDPDXSA-N 430.410 5.320 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)n(-c3ccc(C)c(C)c3)c1C)CC2=O 587472038 XBGYLMIOBIWSGA-MUUNZHRXSA-N 442.559 6.143 30 1 IKEF Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C)n1-c1ccc(Br)cc1 587643737 JCHZVTKSGXTRTF-UHFFFAOYSA-N 435.281 5.785 30 1 IKEF CCC[C@H](CC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781176 DYXZDTWDJRWORI-HXUWFJFHSA-N 440.547 5.668 30 1 IKEF CCCCCCCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587790816 GXDRSIRPUQANPD-BXKMTCNYSA-N 448.420 6.951 30 1 IKEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 587871455 XKKDPNYBKGHZCD-UHFFFAOYSA-N 446.322 5.814 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)ncn2Cc1ccccc1 587886443 HLBDYBZPAGUCEX-UHFFFAOYSA-N 448.353 5.102 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cc2[nH]ccc12 587891938 UHLATLXFXHVAMT-UHFFFAOYSA-N 425.237 5.204 30 1 IKEF CCCCNc1nc(C)c([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963209447 WZTOXMWASHBMCE-ZEQKJWHPSA-N 430.621 6.050 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12N[C@H](C)Cc1c(OC)ccc(OC)c12 963639514 VJBUNEHBRQNVTO-QQIMBVITSA-N 436.596 5.471 30 1 IKEF CCCCc1oc2ccc(/N=C/c3ccc(Cl)cc3)cc2c1C(=O)c1ccc(OC)cc1 1857646960 URVXZZHNBKJXDX-STBIYBPSSA-N 445.946 7.419 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(CC)CC 2356562953 KQJDEZHTINCILX-GTDRGDBMSA-N 426.729 8.335 30 1 IKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](OC(=O)C=Cc5ccccc5)[C@]4(C)[C@H]2CC[C@H]1C3 2356654488 YDGWSYLXMCFHCR-PSHOCOPFSA-N 448.603 6.275 30 1 IKEF CC(=O)O[C@@H]1C[C@]2(C)CC([C@@H]3CC=C(C)C(=O)C3)=C[C@H](O)[C@@H]2[C@]2(C)CCCC(C)(C)[C@H]12 2356799636 UQPATSBEEBABDM-BXJNZGJMSA-N 428.613 5.393 30 1 IKEF Cc1cc(C)c(-c2cc([C@H](C)O/N=C\[C@@H](C)[C@H](OCc3ccccc3)C(C)C)on2)c(C)c1 8035745 KZAPMFXANJFWBO-GCABQENYSA-N 448.607 7.208 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(F)c(Cl)c(OCc3n[nH]c4ncccc34)c2)c1 34891727 VPWYOJLBXCNDIM-UHFFFAOYSA-N 429.238 5.647 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(C(=O)NO)cc1 36151632 NGQCNQPGVUJPCK-KTKRTIGZSA-N 444.660 6.502 30 1 IKEF in-vivo CCCCCCCC/C=C\CCCCCCC[S@@](=O)c1nnc(-c2ccccn2)o1 43463004 IDOYUWTVHAPZIZ-PERMBKCZSA-N 431.646 6.887 30 1 IKEF N#Cc1ccccc1C1CCN(C2CCC(Nc3cc(-c4cccnc4)ccn3)CC2)CC1 45191211 BHPSMWSLAYTBQB-UHFFFAOYSA-N 437.591 5.618 30 1 IKEF CCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O 49771535 RFMUKGPIRHUZBI-UHFFFAOYSA-N 426.509 5.966 30 1 IKEF CC(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 82156027 JKVVHSXIMRMFBW-SYZQJQIISA-N 433.891 5.456 30 1 IKEF CCCCCC/C=C\CCCCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590051 DGNPJQDFCXFOEZ-MCNIBRDVSA-O 442.661 5.435 30 1 IKEF endogenous,in-man O=C1C[C@@H](c2ccccc2)CC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3o1)N2 143608181 GLNKQEUBUVUTNJ-SFHVURJKSA-N 426.520 5.303 30 1 IKEF Fc1cccc([C@H]2N[C@H](c3cccc(F)c3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)c1 169338090 RARMFLMCRQIWII-QEGGNFSNSA-N 432.514 6.340 30 1 IKEF N#CC[C@@]1(c2ccc(F)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335792 RMGVQNPZKSICRE-GMAHTHKFSA-N 425.818 5.492 30 1 IKEF CC(C)(C)OC(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878924 CPSMSKVXPMSBNN-UHFFFAOYSA-N 433.335 5.051 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1C(=O)C(F)(F)F 587893253 XPWIUEJBLOZQOU-UHFFFAOYSA-N 448.655 5.102 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(N)c(N)cc2[nH]1 587959663 NAQVOYNKDZFGQR-KTKRTIGZSA-N 440.720 8.478 30 1 IKEF N#CC[C@]1(c2cccc3ccccc23)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962632267 LGNOHUDMDSRWIM-FREGXXQWSA-N 429.567 5.744 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(CCCCCCC(=O)OCC)c1cccc(C#N)c1 963238124 HSLWEUGIBSLXKV-BTYSJIOQSA-N 446.635 6.362 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2c([N+](=O)[O-])cccc21 1857635139 IYGUFRSTFDFTFN-UHFFFAOYSA-N 443.588 5.639 30 1 IKEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 2356696085 HSBKLMIYIQJQRR-PVJNBBDGSA-N 442.728 7.306 30 1 IKEF COC(=O)C[C@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@@H](OC(C)=O)C=CC1=O 2356709155 QGSGXSGJCAHWTQ-OZXSUGGESA-N 430.585 5.806 30 1 IKEF COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](C/C=C/c2ccccc2)CC1(C)C 26822797 CJNDWOTWALASFJ-ATQDGZSJSA-N 444.615 7.200 30 1 IKEF CC(C)(Cc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27761196 JGIUOLFFELZEED-HLPPDZEASA-N 434.536 5.063 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@@]32C)OC1=O 40568461 VGNYTZJYMIBZFN-SGODOCLESA-N 440.624 5.271 30 1 IKEF CCCC[C@@H](CC)COC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575195 FXZCUFFOPKNPDY-PSASIEDQSA-N 442.265 5.781 30 1 IKEF biogenic CCCOc1ccc([C@H]2N[C@@H](c3ccc(OCCC)cc3)[C@H]3CCC[C@@H]2C3=NOC)cc1 71296863 CIMRFTGJNQDNOM-FATVKVNYSA-N 436.596 6.069 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1 103890799 SPNVFOWBGVUZMM-COUQNMRISA-N 441.524 5.756 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@@](C)(O)CCO 238763903 LYABSYQMMCCERA-GDLZYMKVSA-N 440.797 9.502 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(Br)c2)N1 587679159 MMGOOGJPXARCNB-ADLMAVQZSA-N 438.138 5.042 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(Cl)ncc2[nH]1 587958142 AXKNPEJKBXFBEJ-KTKRTIGZSA-N 446.123 9.362 30 1 IKEF Cc1cc(F)c([C@@H]2NCCc3cccc(-c4ccccc4)c32)cc1B1OC(C)(C)C(C)(C)O1 962672799 TVGVZHRZRGLVSX-SANMLTNESA-N 443.371 5.335 30 1 IKEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccccc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356311340 HJOOKSMYAJJCEO-CYQCHPCFSA-N 438.637 5.144 30 1 IKEF C=C(C)C=C1C=C([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C(=O)O1 2356429121 KTQNKQGNHDOFPA-FQHOAUGUSA-N 448.647 7.104 30 1 IKEF CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5[C@@H]([C@]6(C)CO6)CC[C@@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@H]1O 2356555447 VSPYYMPPGGHPKR-SFSQYZDHSA-N 442.728 7.238 30 1 IKEF C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c[nH]1 2356585359 NCHIBUNXTRMMQJ-IZHXUOQOSA-N 449.679 7.207 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1CC3)C(C)C 2356707355 SJGDDDWMCGNKNE-IOOXTGPKSA-N 442.728 7.306 30 1 IKEF COc1cccc(C=NC[C@]2(O)CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1O 2356737979 PFLCXOYUUHWAGR-DKUJUNJUSA-N 439.640 5.984 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13559167 RGXWUSMPBUPQSB-SANMLTNESA-N 438.918 5.790 30 1 IKEF C#Cc1cccc(-c2csc(CN3CCN(C)CC3)c2)c1Cc1ccc2c(c1C)C=CC2 45245026 SJLWKRZGICWCDL-UHFFFAOYSA-N 438.640 5.612 30 1 IKEF C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc2ccccc2c1 45335620 KFCRZRAUCOEGLD-FZEFFVDLSA-N 432.520 5.646 30 1 IKEF CCC[C@H](C)C[C@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCC1=C(C)C(=O)C=C(OC)C1=O 85551466 RIAZAUDMYOAAPB-ZJZGAYNASA-N 446.716 8.231 30 1 IKEF biogenic N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2ccccc2)c1 95583146 GJWUPMNKNFQZQK-UHFFFAOYSA-N 433.514 5.275 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1 96086441 TUSWWSUBXAJODB-WXVAWEFUSA-N 434.661 7.441 30 1 IKEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(Br)cc1 103184103 JIXRDPZLPDASNQ-MTVJUCKSSA-N 426.314 5.324 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 103867107 LPAFHGIUHBVTCG-OFTFWOBKSA-N 447.531 5.556 30 1 IKEF C/C1=C/[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C 169307250 NQXSTPNIDYJOBI-RFBGZOLBSA-N 448.603 5.526 30 1 IKEF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 255233838 MHAOMYNDINDLMT-ARJLUCTMSA-N 432.689 5.673 30 1 IKEF Cc1c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980224 SHKZWTSEHFFBBD-UHFFFAOYSA-N 425.164 5.100 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2C2(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)N1 587823801 RQAQNAKQFIOAEM-ZDUSSCGKSA-N 434.393 5.845 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Br)cccc12 587889363 YCBDHWSNWLSCPD-UHFFFAOYSA-N 447.159 5.620 30 1 IKEF CCCOc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587892776 YMBBNFJXVKMHKS-UHFFFAOYSA-N 428.718 5.285 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C)nc2[nH]1 587962026 WNULFHSVXIHTIQ-KHPPLWFESA-N 425.705 9.017 30 1 IKEF COC(=O)c1cc([C@]2(CC(C)C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c[nH]1 963190356 MXAFODYXBMIODC-AHKZPQOWSA-N 427.548 5.214 30 1 IKEF COc1ccc(C[C@@H]2CCC[C@@]3(C2)c2ccccc2CCN3[C@@H](C#N)c2ccccc2)cc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c1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356780304 SCDUGZFHGHQTAA-WOARKUNHSA-N 447.663 5.762 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@H]1O 29332820 PSWKLSOBPNHZSY-MTEJOWDJSA-N 430.673 5.951 30 1 IKEF Cc1ccc(-c2c(C#N)c(=N)n3c(nc(O)c4c(-c5ccccc5)csc43)c2C#N)cc1 84615136 HCKLHKUNNGVNET-UHFFFAOYSA-N 433.496 5.120 30 1 IKEF COC(=O)c1ccc(COc2ccc3[nH]c(C)c(/C=C/C(=O)c4ccncc4)c3c2)cc1 84653616 NGLJRILERKTIRT-CSKARUKUSA-N 426.472 5.133 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)C(C)C 85644720 MNCPKWPHMGLTCN-WJOKGBTCSA-N 436.853 12.051 30 1 IKEF biogenic Cc1ccc(C)c(/N=C2/N=N[C@]3(CCCCCCCCCCC(=O)NCCC3)S2)c1 103215467 XZAMOBRNNJESEU-IWSBZPQYSA-N 428.646 6.997 30 1 IKEF O=C1C=CN(C(=O)Nc2ccc3ncccc3c2Br)[C@H](c2ccc(F)cc2)C1 115234167 ORPMLJWABWSLKP-IBGZPJMESA-N 440.272 5.198 30 1 IKEF CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(O)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238738246 ICPVNAOPPUKXIS-RSTFJZJTSA-N 442.684 6.300 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C)C(C)C 299850510 TXNNVGFGCZGHTJ-YXQFGKKNSA-N 432.689 5.576 30 1 IKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]21CC(=O)c2cc(C)cc(N)c2O1 587402927 BFWOUNZQYGNTQW-VOFJQXLCSA-N 433.592 5.813 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]31C)O2 587406045 DERVVBQGCHHONJ-YWMYNLPDSA-N 433.592 5.813 30 1 IKEF CCn1c(-c2ccccc2)c([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587432594 XASYZARWQUBYMA-MNNSJKJDSA-N 448.522 5.893 30 1 IKEF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](C#N)c1nc4ccccc4s1)[C@@H](C2)C3=O 587454623 ZGZSJBDCWSUZDQ-GNBJCERTSA-N 438.508 5.255 30 1 IKEF CCCc1c(O)ccc2c1O[C@H](/C(Cl)=N/Nc1ccc(Br)cc1)CC2=O 587456757 AXSSKLHXOKZVCP-VSGPLIKPSA-N 437.721 5.105 30 1 IKEF CCCCCCCCOC(=O)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791860 IWQJKRQIKKMWIX-YCRPNKLZSA-N 428.386 5.631 30 1 IKEF CCCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813042 MPVCLJULLPLRBL-MHECFPHRSA-N 432.421 7.117 30 1 IKEF CCOc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883819 ZINWZJAUPASPID-UHFFFAOYSA-N 438.354 5.770 30 1 IKEF CC1(C)CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3)c2)=C(O)C1 1857606167 MJZKHPKIUQNCIP-UHFFFAOYSA-N 429.310 5.412 30 1 IKEF O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1)c1ccc(Cl)cc1 1857634146 UWBMGUSTBYOPBY-LZYBPNLTSA-N 439.917 7.531 30 1 IKEF COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2ccc(OC)c(OC)c2)cc1 1857773370 FGILBOGDTDNXCS-XLMIDGIWSA-N 440.499 5.323 30 1 IKEF C=C([C@H](C)CCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356445082 UHHTVEKGXYQYHW-XXHWNTEDSA-N 426.729 8.025 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356475708 NEOHITMOPMFBMX-FCVYVCDASA-N 426.729 8.191 30 1 IKEF C=CC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356675183 JXMHQDMCVOVXGN-GCCYPLJKSA-N 426.641 6.669 30 1 IKEF C/C(=N\OC[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O 13557802 BRZPHSLJDGJJTM-LBYSXPAKSA-N 446.547 5.955 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 32296657 VOFPJACKXWOYES-ZJOYFJNASA-N 438.608 5.313 30 1 IKEF biogenic,in-vitro CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccccc3)N[C@@H](c3ccccc3)[C@@H]2C)n1 45283868 TVOVQGIWHXSTQL-VRVMEFADSA-N 448.592 5.129 30 1 IKEF Cc1ccc(/N=C2/C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C\c2ccc(Cl)cc2)cc1 96129932 QMQNOQWCKYAACP-YYKFNBSTSA-N 445.979 6.105 30 1 IKEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccc(Cl)c(Cl)c1)c1nccn1C 103191114 FHNMVAZKSWZYSC-FXBFRVBBSA-N 431.323 5.237 30 1 IKEF CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937297 WNTCMDLOMSFFPE-NYWGRFJZSA-N 426.685 6.958 30 1 IKEF endogenous,in-man CN1[C@@H](c2ccc(F)cc2)[C@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 169323586 FIGBIJZXBHJNSF-XEZODYMFSA-N 446.541 6.682 30 1 IKEF CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]2C)n1 253679331 TVOVQGIWHXSTQL-ZGKHXZPCSA-N 448.592 5.129 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C[C@@H]5CC[C@]43C)[C@@H]12 255259591 PNVRAGGSHZKZJJ-ZSRQLOAWSA-N 428.657 6.453 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)(C)C 257467007 KRMCRDNDVNGZDL-SQGZUQAXSA-N 426.729 8.191 30 1 IKEF endogenous,in-man CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)c(Br)c1 587863608 DWLAQDLNNMQLAQ-UHFFFAOYSA-N 436.231 5.591 30 1 IKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C)C(C)C 2356384271 NNWAYAOFBKDQIA-QKELSXQBSA-N 438.696 7.290 30 1 IKEF COCc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559176 AIOFERITDFXPBZ-MUUNZHRXSA-N 448.526 5.283 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27208520 RMHQJORXOPJQKI-KJBMQWHDSA-N 441.619 5.757 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 33903701 MQYXUWHLBZFQQO-FOBBREAUSA-N 426.729 8.025 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)ccc1Cl 40957587 SMIUFYUDIQTRLI-NYHFZMIOSA-N 442.342 5.528 30 1 IKEF CCCCCCCC/C=C/CCCCCCC[C@H]1O[C@@H](COP(=O)(O)O)CS1 43504120 CKEXYAIQPRXGTP-FUCIWNSQSA-N 436.595 6.591 30 1 IKEF COc1cccc(Nc2ncnc3ccc(NC(=S)Nc4cccc(C#N)c4)cc23)c1 45299501 IHXDORNZHRHSCI-UHFFFAOYSA-N 426.505 5.063 30 1 IKEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1 72103024 HMBOKPKXUONRKG-LVXFRKJTSA-N 429.520 6.195 30 1 IKEF C#CCn1cc(C2(c3cn(CC#C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21 72175230 MINZLZGBOOAIQW-UHFFFAOYSA-N 439.518 5.149 30 1 IKEF Clc1cc(Cl)c2oc(N/N=C/c3c[nH]nc3-c3ccc(-c4ccccc4)cc3)nc2c1 95590217 CAGKMMQBVVCCPO-UVHMKAGCSA-N 448.313 6.638 30 1 IKEF O=C1CN2/C(=N/c3ccc4ccc5cccc6ccc3c4c56)OC[C@@H]2CN1c1ccccc1 96915417 KXHQTXARKMAMHZ-HHMPRKGLSA-N 431.495 5.319 30 1 IKEF O=C1CCCCCCCCCC[C@]2(CCCO1)N=N/C(=N/c1ccccc1Cl)S2 103216767 ILEJWCFMUBLHQW-JDSGXEOOSA-N 436.021 7.461 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118937287 BDHQMRXFDYJGII-MLVLRKCQSA-N 440.756 8.415 30 1 IKEF endogenous,in-man CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccncc2c2ccccc12 169337279 KJACNPOVUJXDOI-GDLZYMKVSA-N 434.668 7.664 30 1 IKEF CCCCCC/C=C/CCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC 238735191 UIJDHRJLVVZXMM-WJYIQACCSA-N 432.733 9.650 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 261499712 UVFOCYGYACXLAY-FSTWKJMUSA-N 426.685 7.412 30 1 IKEF endogenous,in-man N#Cc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587338969 QUXNGQFKBFMLPJ-IXCJQBJRSA-N 435.454 5.706 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2c(N)sc3c2CC[C@@H](C)C3)cc1 587920349 DUQJTUMFAHYTRX-OAHLLOKOSA-N 435.976 5.748 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)C(=O)C=C[C@@]43C)[C@@]1(C)C[C@H]2O 2356620993 KWNDBOQDSHKSCT-OTCCIPBTSA-N 438.696 6.980 30 1 IKEF C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21 58569103 ZKRYLXJTFDLHGE-UHFFFAOYSA-N 428.532 5.146 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)[C@@H](C)CCC(=C(C)C)[C@H]1CCC=O 59206448 VNBRFEUEYRHQBM-XXWDTJAXSA-N 426.729 9.554 30 1 IKEF in-vitro O=C(N(Cc1ccccc1)Cc1ccccc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574401 ZWVFNBVFOVGSOM-UHFFFAOYSA-N 443.309 5.889 30 1 IKEF biogenic C/C(O)=N\c1cccc(Nc2cc3c(cn2)cc(-c2cccnc2)n3Cc2ccccc2)c1 82079016 ZOFFTFXQYMUKLD-UHFFFAOYSA-N 433.515 6.498 30 1 IKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)c([N+]2=CC3=NC=C(C(C)C)C3=C2)c1 85596509 XQSNYSXJTWWFLV-UHFFFAOYSA-O 435.544 5.129 30 1 IKEF biogenic,in-vitro CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O 85846940 MIUFIRHWLINGPK-ACRDSSFZSA-N 428.613 5.712 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)/C=C/C[C@@H]1CC=CC(=O)O1 103254864 GULFHHBHWDKZPV-OLCXKCHLSA-N 432.689 8.415 30 1 IKEF C=C([C@@H](C)CC)[C@@H](CC)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 169621392 XRLIJRWJZTXDCV-CHEYCSTLSA-N 440.756 8.581 30 1 IKEF Fc1c(F)c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c(F)c(F)c1S 587135104 SJFGJXNMTUTTFO-UHFFFAOYSA-N 445.157 5.856 30 1 IKEF N#CC[C@@]1(c2ccc(Cl)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333276 NAHCZLJRUNLTGU-GGAORHGYSA-N 425.818 5.492 30 1 IKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(COc3ccc(C#N)cc3)c1)CC2=O 587467610 FNCZCIIBPPDVAB-AREMUKBSSA-N 443.499 5.510 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc3ccccc3n2)cc1 587883752 WLRBPOFHSNKKEO-UHFFFAOYSA-N 446.337 5.314 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(SC(F)(F)F)cc1 587892448 SFTDBJZWWSRYOQ-UHFFFAOYSA-N 432.294 5.510 30 1 IKEF CCOc1ccc(Br)cc1/C=C1\CCC/C(=C\c2ccc(O)c(OC)c2)C1=O 653692090 BXVOFYTXOVMORK-IUBLYSDUSA-N 443.337 5.782 30 1 IKEF C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1C=C(C)c1cc2cc(OC)c(OC)cc2o1 2356478145 USCYBQBTVKJJMP-NIYFSFCBSA-N 434.488 5.882 30 1 IKEF N#Cc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)c1 9433574 WKZANDWYWAODKM-BJKOFHAPSA-N 441.556 5.482 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F 28862550 UGJGTPGLSLQCPP-XMMPIXPASA-N 445.456 6.063 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CSCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29487687 QNEWRBHWHUMBFL-ZPURXJTESA-N 434.686 5.268 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC(C)(C)C(=O)O)cc1 43599249 QFVJFKAUPIFRBZ-UHFFFAOYSA-N 446.676 7.173 30 1 IKEF COc1cccc(/C=C/C(=O)c2cc3cc(OCc4ccccc4)ccc3oc2=O)c1OC 96937774 UILHIPFKOXYHRZ-ACCUITESSA-N 442.467 5.285 30 1 IKEF CC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 261524114 ULVZCMSGIXIBOI-UPYGVIMRSA-N 426.685 7.076 30 1 IKEF Fc1ncc(Br)cc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587178121 QRAUFWVLHHVPFC-UHFFFAOYSA-N 428.105 5.564 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587231235 UOVISRYVXQQDOJ-UHFFFAOYSA-N 427.817 5.781 30 1 IKEF C=CCc1ccccc1OCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587398269 DGWVVAGRPZJKGY-SANMLTNESA-N 429.516 5.600 30 1 IKEF N#Cc1cccc(-c2c(-c3ccc(Cl)nc3)[nH]c3c2c(Br)cc2n[nH]cc23)c1 587621862 MPVGDKSQNDNLHP-UHFFFAOYSA-N 448.711 6.061 30 1 IKEF Cc1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c(C(F)(F)F)o1 587625545 DVHDRCPRFXRZBD-UHFFFAOYSA-N 426.238 6.664 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587734195 QWJUMFDKYVNXEX-MYYSRTQBSA-N 435.340 5.925 30 1 IKEF COc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)ccc1OCC(C)C 963184220 CXOSYENBZVISNH-LBNVMWSVSA-N 426.560 5.942 30 1 IKEF COc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)ccc1OCC=C(C)C 963196692 QTLHSGFNOQPTAD-LITSAYRRSA-N 438.571 6.253 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1C[C@@](F)(C(=O)O)C(=O)O1 1911575869 KTBMQZOURNJBDG-VPGDBYNXSA-N 442.568 5.676 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@](C)(c1c(O)cccc1O)O2 2356360386 FBSSCLRLTPPNMH-QMTYFTJSSA-N 438.520 5.481 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@]2(C)CC[C@H]2CC(=O)CC[C@]21C)C(C)C 2356673133 DGZFYYWNLNMHDT-SWCSNICDSA-N 444.700 6.319 30 1 IKEF Cc1cc(-c2ccc(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c([N+](=O)[O-])cc1C 263592269 CMGSLIDNEPXEHF-UHFFFAOYSA-N 430.464 5.020 30 3 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 3941245 PSWKLSOBPNHZSY-SZNLGMKKSA-N 430.673 5.951 30 1 IKEF COc1cccc(-c2cc(Cl)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559160 XLJZOXQSQVYZNS-AREMUKBSSA-N 443.934 5.927 30 1 IKEF C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1 13862292 SGYVOQJXUAPLMV-QFQXNSOFSA-N 435.612 5.212 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4o3)ccc2Cl)c1 29045127 SBDZLPIXOSPFIW-UHFFFAOYSA-N 445.689 7.031 30 1 IKEF CCCCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2nccc(C)c12 43409314 QCINZYHUYOQRMH-QFIPXVFZSA-N 443.676 7.001 30 1 IKEF N#C[C@H](c1ccc(F)cc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73280546 NPNDKQOYQZARPY-HXUWFJFHSA-N 448.295 5.002 30 1 IKEF CCCCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1CC1=C2C=CC=C[C+]2N=C1 85630800 QMYHGBFWNLJMQS-UHFFFAOYSA-O 446.567 5.884 30 1 IKEF biogenic,in-vitro Oc1ccccc1/C=N/C1=C(c2nc3cc(Cl)ccc3s2)[C@H]2CCCC[C@H]2S1 96915061 VBRBXZMKPVRVQF-JAUGKAAISA-N 426.994 6.749 30 1 IKEF Cn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21 101182493 OTRPSWLBRPYFGX-HZCBDIJESA-N 437.591 5.380 30 1 IKEF CSCCCNC1=CC(=O)C(O)=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@H]32)C1=O 103247883 IOUQUFVYKJOHBO-SYUMXFIHSA-N 431.642 5.366 30 1 IKEF CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C#N)cc1C 114545908 CVCIYXIXOTZBEE-REBLKOJRSA-N 433.511 6.210 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCC 136829397 PKWBKTOKNYQBTG-HKBQPEDESA-N 436.853 12.195 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@@]4(C)[C@@H]3CC[C@]12C 195247480 XSKSYGFCCOCDBL-KMADBACNSA-N 442.688 5.719 30 1 IKEF CCCCCCCCC(C)(C)[C@@H](C)OC(=O)c1c(OC)cc(C(C)=O)c(OC)c1OC 205384182 WOLAARGQWGYOTJ-GOSISDBHSA-N 436.589 6.237 30 1 IKEF N#Cc1ccc(C23C[C@@H]4C[C@H](C2)CC(c2ccc(NC(=O)c5ccccc5)cc2)(C4)C3)cc1 299858739 GTOQCFAUBZRUME-KUKIJGICSA-N 432.567 6.600 30 1 IKEF FC(F)(F)Sc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090433 UXIKRBPNHKXCTK-UHFFFAOYSA-N 436.221 6.100 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br 587188589 QKIGFTQBLUSTCW-UHFFFAOYSA-N 442.357 6.309 30 1 IKEF CCCCCCCCCCCCCCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520616 ARQSVCJTDBNAEE-SSEXGKCCSA-N 440.712 9.161 30 1 IKEF CCCCCCCCOC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596842 PMPYPRJMLNSDJB-RDGATRHJSA-N 426.509 5.406 30 1 IKEF CCCOc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892452 IAJATHSCDGQNGW-UHFFFAOYSA-N 444.280 5.511 30 1 IKEF C=C(C)COc1ccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1OC 962634191 MEHANHUFLWWWPR-VAVYLYDRSA-N 440.587 5.486 30 1 IKEF N#CCc1ccc(Nc2ncnc3ccc(-c4cccc5c4sc4ccccc45)cc23)cc1 1772571172 GGWDNKHFIREFHY-UHFFFAOYSA-N 442.547 7.474 30 1 IKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](O)[C@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356411140 XOTNBTWLMWQADF-IPWYCFAMSA-N 445.600 5.059 30 1 IKEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(C(F)(F)F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3959587 VEYYQTYTWHFDDG-AULVAYGLSA-N 439.562 5.982 30 1 IKEF Cc1ccccc1-c1cc([C@H](OCc2ccc([N+](=O)[O-])cc2)c2cncn2C)ccc1C#N 28353935 RCINQVGGOPIMBH-SANMLTNESA-N 438.487 5.482 30 1 IKEF CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/Oc4ccccc4)c3CC[C@@H]21 45388234 GTVFZXONQFRIKN-WBBPVWTJSA-N 432.951 5.393 30 1 IKEF C=CCN(CCC)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12 49034773 FFOGTRIXFYGBNZ-UHFFFAOYSA-N 438.925 6.120 30 1 IKEF Cc1ccc(CS/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1 64470283 QHGLXNAEBJYJFG-FYJGNVAPSA-N 447.814 8.112 30 1 IKEF CCCCN(CCCC)C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573718 JNPGCMVXXUDVLV-SNVBAGLBSA-N 441.281 5.450 30 1 IKEF biogenic N#Cc1cccc(-c2csc(-c3ccc(-c4ccccc4[N+](=O)[O-])c(C(=O)O)c3)n2)c1 205017487 XCUHLMBBWKAINM-UHFFFAOYSA-N 427.441 5.622 30 1 IKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 238748447 STHRNDDZYFUIDO-WTNJYQGSSA-N 440.712 7.348 30 1 IKEF C=C1[C@@H]2O[C@@H]2[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 255209378 FKWJKWMZJGFAST-IBKFBDEASA-N 440.712 7.012 30 1 IKEF C=C(/C=C/[C@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C 255234918 MKNJPGLHIWWFOQ-GAJIHNLGSA-N 438.696 7.902 30 1 IKEF O=CCCC[C@]1(Cc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338658 UHXJNEFBTIZQKB-AZGAKELHSA-N 436.454 5.380 30 1 IKEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N=Cc3ccc(OCC)cc3)cc1)CC2=O 587467546 FBQWAMRWRYIUMA-NDEPHWFRSA-N 443.543 6.375 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587744048 YRAAWASFHGAOMN-XMHCIUCPSA-N 441.300 5.255 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)c(Cl)c1 587902340 RJZCTGHOUCQCFT-UHFFFAOYSA-N 426.299 6.151 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C 1857618543 WSSRQUADGZXEIA-JXMROGBWSA-N 436.548 6.290 30 1 IKEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C 2356421609 ONKLCMDSFPJYHC-LDCZECQHSA-N 440.712 7.754 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCCC(=O)O1 2356685982 NKVQAXRLYFZVOT-MUUNZHRXSA-N 436.765 10.074 30 1 IKEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)C(C)(C)C)cc4)o3)cc21 3595502 ZDMTZWXBWWRJSB-UHFFFAOYSA-N 427.508 5.111 30 1 IKEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21 3965276 LMNOKOKSRGEJLQ-CQGIGXBHSA-N 449.643 5.087 30 1 IKEF CC(C)=CCC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C 26574921 IEIJIJFCWKQCEX-DFMBREGCSA-N 442.728 9.027 30 1 IKEF C=CCn1c2c(c(=O)c3cc(Cl)ccc31)C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)C2 27098045 WVBVHAFTIDGCNP-AWEZNQCLSA-N 431.841 5.772 30 1 IKEF COCCOc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2 28641579 CTPJMBYPSFIMAN-UHFFFAOYSA-N 442.540 5.165 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)CP(=O)(O)O 44138372 GLDHKEHBBUZQNU-NRFANRHFSA-N 447.597 5.745 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)[C@@H](O)CP(=O)(O)O 44247133 RTUKNWBCTSYVKX-UNMCSNQZSA-N 435.586 5.147 30 1 IKEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(CC)cc1 45367083 JMGZYAFHMBLNDC-UHFFFAOYSA-N 436.555 5.810 30 1 IKEF C[C@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC(C)(C)C1 72183747 NQDCYMSGJVCFLB-WCQYABFASA-N 425.426 5.371 30 1 IKEF C=CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21 84731175 RXTDKOOCPFHDOD-UHFFFAOYSA-N 438.615 6.512 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC1=C(C)C(=O)C=C(OC)C1=O 85568859 BYXYVIUZBGSUHC-UHFFFAOYSA-N 446.716 8.807 30 1 IKEF biogenic O=C1/C(=N\c2ccc(/N=C/c3ccc(Cl)cc3)cc2)c2ccccc2N1Cc1ccccc1 103206758 VGZBSUJQXMSCLR-GMQXOTJTSA-N 449.941 6.758 30 1 IKEF CCCCCCCCCCNc1cncc(Oc2cccc(C(=O)Nc3ccccc3)c2)n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endogenous,in-man CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1cccc([N+](=O)[O-])c1 299821086 FNRNHLAHRSPULI-KDGYCNJKSA-N 444.616 7.203 30 1 IKEF CCN(CC)CCCN(CCCN(CC)CC)/C(C)=N\c1ccnc2cc(Cl)ccc12 299867521 YDZWGIPYIQCDQT-HFTWOUSFSA-N 446.083 5.704 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1Oc1ncc(Br)cn1 587908296 PPNNNMJDJSMSDF-UHFFFAOYSA-N 429.701 5.402 30 1 IKEF CC(C)C[C@]1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c2c(F)cccc2C[C@@H]2CCCN21 963097514 FSEFWKKAZTWJCS-FIPFOOKPSA-N 449.419 5.435 30 1 IKEF CCC[C@@H](C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)c(C)s1 1772571211 JIWZRQGDVQDBFA-PVLQNKMRSA-N 441.984 6.499 30 1 IKEF CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCCCCCCCCCC#N)c3[C@H](C1)C2 1772580839 KSRXVOOCGNCYOD-LEWJYISDSA-N 436.043 7.362 30 1 IKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C=C1[C@H](O)C(=C)N[C@@H]1O 2356338363 VDBAKQBDZKZNAM-IXCJQBJRSA-N 446.635 5.829 30 1 IKEF C=C1CCC(C)(C)[C@]12CC[C@]1(C)[C@H](CC[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]31C)C2 2356418327 GEIFQLXIDUDMNZ-PCDAOMSSSA-N 440.712 7.348 30 1 IKEF CC(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12 2356603288 FFRONWQJOUOAOI-NTCNNDGISA-N 440.712 7.061 30 1 IKEF C[C@H](COc1cccc(C#N)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905528 VNOTXUMICPCPDO-QHCPKHFHSA-N 440.587 5.221 30 3 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 14618182 AVJMTAKTBATOTJ-SEXNBZKKSA-N 438.696 7.722 30 1 IKEF endogenous,in-man C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@@H](OC(C)=O)C3=CC(=O)O[C@@H]3O)[C@H]2CC[C@H]1C 28826830 HHSBIALSWGATOE-VIVGWZNGSA-N 444.612 5.635 30 1 IKEF C/C(=C/C(=O)C/C(C)=C/CC/C(C)=C/[C@@H](O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CO 40866818 GPMAKHULTRCGTA-VCTJJBAWSA-N 442.596 5.217 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@@H](O)CO)cc1 43422724 XCANRSKOWNXBGY-LULQDDRCSA-N 434.617 5.676 30 1 IKEF CCCCCCCCCCCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1 43598601 LZZHPXWPVREZRY-UHFFFAOYSA-N 431.016 8.141 30 1 IKEF CCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1 49777302 JWDCUJDFHXUHNG-UHFFFAOYSA-N 437.536 5.727 30 1 IKEF CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1 71388864 RGMOSYPQLNCAFJ-STBIYBPSSA-N 431.914 6.880 30 1 IKEF C=C1C[C@]2(CC[C@]3(CC[C@@H](CCC(C)C)[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 85547230 MYTRMOBYIKVSIN-JOWGMPQKSA-N 428.701 7.158 30 1 IKEF biogenic,in-vitro CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(I)cc1)C2 102006225 FPAYQOPMRQEOMP-ACRUOGEOSA-N 446.332 5.010 30 1 IKEF C=C(CC[C@](C)(O)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137923050 NPINYZPYWQAICW-FGCNSJRGSA-N 428.657 5.849 30 1 IKEF CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)/C=C\c4ccccc4)CC[C@]3(C)C2=C(O)C1=O 219587596 BLUKSJXOPCHNNT-RBXXJQLUSA-N 444.571 6.282 30 1 IKEF CCCCCCCCCCCCCCCC[C@H](C)CCCCC[C@H](C)CCCCCC 221679466 OWZVJMZBMYTULM-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF C=C(C)[C@H](CO)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 238764884 OMSQHPKNHFHAKB-UIAKGZBBSA-N 426.729 9.433 30 1 IKEF CCCCCCCCCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587480433 JTTOKCVTBRDEOM-HHHXNRCGSA-N 438.608 7.571 30 1 IKEF CCC#CCOc1cc(Br)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502716 MUEOAKIUWULSKY-HSZRJFAPSA-N 439.349 5.827 30 1 IKEF Cn1c(-c2ccccc2)c([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587516972 YLYAMOFHEHAKAV-PMERELPUSA-N 446.550 6.498 30 1 IKEF Cc1cccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1 587625944 NMQCULGVYOSOEG-UHFFFAOYSA-N 439.277 6.764 30 1 IKEF CN(C)c1nc2ccccc2c(O)c1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188449 ASBJRZSCQPMCEL-AOYPEHQESA-N 434.543 5.219 30 1 IKEF OC(c1ccc2c(c1)SCCN2Cc1ccc(F)cc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c1ccc(NN=C(c2ccccc2)c2ccccc2Br)c([N+](=O)[O-])c1 2356833890 HNFSPMQBQWOVAN-UHFFFAOYSA-N 441.241 5.130 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccccn4)ccc23)c(Cl)cc1Cl 14945502 CQZNIONNLONPFG-FNORWQNLSA-N 447.325 6.731 30 1 IKEF C=C(CC[C@H](C)[C@H]1CCN=C2C3=C(CC[C@]21C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C 15119441 YXYIUCIRNSZNRD-CWXWQSIFSA-N 439.728 7.770 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@]32C)OC1=O 28568474 NFEAURPDDCSCJD-SVXZPMIPSA-N 426.597 5.025 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC 86046401 JUVNAIJBSRSODF-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic CCC1=C(O)c2c(oc(-c3c4ccccc4cc4ccccc34)cc2=O)C(CC)(CC)C1=O 102815252 LTAXYPWUOYWTKT-UHFFFAOYSA-N 438.523 6.933 30 1 IKEF CC1=C(/C(O)=N/c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1 103894983 MUGHHFLTKBDNIP-HSZRJFAPSA-N 430.504 6.148 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cccc2cc3ccccc3cc12 169336093 IVSCSINODPAHTJ-PMERELPUSA-N 433.680 8.269 30 1 IKEF COc1cc(/C=C\c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(Cl)c1OCC(C)C 587047395 WESIQKCCYADQGX-PLNGDYQASA-N 449.860 6.321 30 1 IKEF CCCCCCCCOc1cc2nc(-c3cccc(F)c3NC)[nH]c2cc1Br 587135963 TUJPWZLTERKLHN-UHFFFAOYSA-N 448.380 6.913 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(SCCC(F)(F)F)c1 587892250 COCWOPGFANARLC-UHFFFAOYSA-N 446.321 5.748 30 1 IKEF CCCN(CCC)c1ccc(C#N)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12 653725339 DEYAXYPDCDDALK-UHFFFAOYSA-N 425.964 5.785 30 1 IKEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4ccc(C(F)(F)F)cc4)cc(C)c3CC[C@@H]12 1772618053 ZDSWZTYTNXZFJL-SWMHYREXSA-N 442.433 5.658 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@]12C)C(C)C 2356335828 DNWGDOYQDCNQQI-FOOZUPRLSA-N 430.673 5.738 30 1 IKEF CCCCCCC=CC[C@@H](CC)CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356357673 TYAMTDZTJVXNPN-KAYWLYCHSA-N 440.712 9.093 30 1 IKEF C=C(CC[C@H](CC)C(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 2356484073 IFYRIBWUCBXOPI-ZCWURTLOSA-N 426.685 7.124 30 1 IKEF C[C@H](O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 2356770728 GNZIJILWPAEDNL-FQEVSTJZSA-N 426.553 5.109 30 1 IKEF Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1 13475087 RGPPXBMUCFRACH-UHFFFAOYSA-N 443.543 5.169 30 1 IKEF COCc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559175 AIOFERITDFXPBZ-NDEPHWFRSA-N 448.526 5.283 30 1 IKEF CCOC(=O)CCCCO/N=C(\C1CCCCC1)[C@H](Cc1ccccc1)n1ccnc1 13738934 SSQTYYCKNNMROC-UQWHDRFCSA-N 425.573 5.353 30 1 IKEF COc1c(C)cc(/C(=C/CCCc2nnc(C)o2)c2cccc(C#N)c2)cc1C(=O)SC 28711724 MXTMORGVKVRRJG-UFFVCSGVSA-N 447.560 5.525 30 1 IKEF CCCCCCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O 43327992 WHCJGSDDLWQUCE-UHFFFAOYSA-N 434.661 8.511 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1 43598996 VRFLAQSQYBCWPE-QFIPXVFZSA-N 432.649 6.783 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO 44117293 OZXPGWNBRLSTAI-RBBKRZOGSA-N 428.610 5.313 30 1 IKEF CCCCCCCCn1cc(CN(C(C)C)C(C)C)c2cc(-c3cccc(C)c3)ccc21 64540350 FJEZEPBZJBVWOK-UHFFFAOYSA-N 432.696 8.596 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1OC 103538329 VEQHQAOHBNZSDP-OMZCDGFZSA-N 439.533 5.140 30 1 IKEF CN1[C@H](c2ccc(F)cc2)[C@@H]2CCC[C@@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 169323584 FIGBIJZXBHJNSF-GUDIABFTSA-N 446.541 6.682 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)O 169621885 NUZIOOXMVHJIKP-FWEHEUNISA-N 440.753 8.772 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255225299 KZKFBEQAUKRRAG-QMBPLYJUSA-N 440.756 8.679 30 1 IKEF O=C(C#C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1 587604588 XEIRUDNZTAJYDF-WNJJXGMVSA-N 446.458 5.136 30 1 IKEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C(F)(F)F)o1 587716944 FCENPMCOIGTOPC-XYZCENFISA-N 431.227 5.200 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(-c3cccc(C#N)c3)cc2)N1 587730589 GEKGUSCUJZSOCC-MYYSRTQBSA-N 435.340 5.925 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C#N)c2ccccc2)N1 587731515 IDWMMAZDPLRBCM-YOJAFSQSSA-N 435.340 5.673 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C=C(C(C)(C)C)C=C2C(C)(C)C 587824198 VLGBGXRSABNXBT-ZLOXQWCVSA-N 434.393 5.845 30 1 IKEF Cc1ccccc1C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883842 ASNLBJBFMRLLPQ-UHFFFAOYSA-N 436.338 5.243 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccccc1Cl)N2C 653720285 SBGOWCHZUIPOPY-QHCPKHFHSA-N 429.992 5.979 30 1 IKEF Clc1ccc(-c2nc3sccn3c2/C=N/CCc2ccc(Cl)c(Cl)c2)cc1 1857542373 SKAFAZCCABIHMK-WYMPLXKRSA-N 434.779 6.685 30 1 IKEF CCN1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccccc4)c3C)c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in-man CCCCCCCC[C@@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC 36126879 UVKDPSCLAHIINX-SANMLTNESA-N 425.657 6.978 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 40487320 ADQAJGPAAIXEPU-IUQKCDQZSA-N 438.615 5.809 30 1 IKEF COc1ccc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 40527664 FPPLWDXZINPFGE-OIGTWYQWSA-N 427.456 5.361 30 1 IKEF Cc1ccc(/C(=N/O)NCC[C@H]2CCCN2C)c(Oc2ccc3oc4ccccc4c3c2)n1 72102472 HQWJUCAHVRKRPP-GOSISDBHSA-N 444.535 5.291 30 1 IKEF C=C[C@H](CCCCCC)[C@@H]1C[C@H](CCCCCCCCCCC)O[P@@](=O)(OC)O1 72142416 OFCMGUJOQUSWEE-CAFXQFFASA-N 430.610 8.609 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1cc(F)ccc1C(F)(F)F 95872425 RAGJKAFLTCDPKR-CYBMUJFWSA-N 447.354 5.787 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccc([N+](=O)[O-])cc5)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 118934065 IGCYFQGHDYXXLF-BKCLIDBKSA-N 439.577 6.116 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118937285 BDHQMRXFDYJGII-WQXWEFOISA-N 440.756 8.415 30 1 IKEF endogenous,in-man CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC 195477459 LMQZRFNHHMCJTM-QDIJLRCYSA-N 426.673 5.521 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 255204276 CTSXUIWIOTUWDC-FWKMDZHZSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@@]12CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]34C)[C@@H]1CCCO2 255252986 OGLQXWVNFSFKNY-KVGGXRHNSA-N 426.729 8.433 30 1 IKEF CC1=C(C/C=C(\C)CC/C=C(\C)Cc2cccc3ccccc23)C(=O)c2ccccc2C1=O 474606981 IFWVXPQUSPGVGI-CDAKEAGWSA-N 434.579 7.841 30 1 IKEF N#Cc1cccc(COc2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)c1 587572815 RBJTXUNFWZNROY-LSYYVWMOSA-N 449.462 5.546 30 1 IKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(C)(C)C)c2c1 587641618 NPHGPBBXMOOJSN-SNVBAGLBSA-N 425.388 7.200 30 1 IKEF CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(S(C)(=O)=O)cc12 587650512 YRVLCOKAEUNHAL-UHFFFAOYSA-N 447.372 5.090 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587694651 PUVLJYMORSLOSH-XTZNXHDOSA-N 445.159 6.083 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2cccc(C(F)(F)F)c2)N1 587713363 NJQSXCYRNOAICW-RUHJCQMXSA-N 430.239 5.165 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)c(C(F)(F)F)c1F 587892804 NAAGWMGUUYITNY-UHFFFAOYSA-N 436.207 5.195 30 1 IKEF CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897604 LUUICVCQFDHXNF-UHFFFAOYSA-N 439.364 5.112 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C)c(C)c2[nH]1 587960125 NXIDCUAQOYJNCU-QXMHVHEDSA-N 438.744 9.930 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(F)c(F)c2[nH]1 587963558 ZKYOSWHCAYXNLK-PJBRDJOXSA-N 428.567 6.778 30 1 IKEF CC(C)C[C@@]1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c2c(F)cccc2C[C@@H]2CCCN21 963097518 FSEFWKKAZTWJCS-NEKDWFFYSA-N 449.419 5.435 30 1 IKEF CN[C@H]1CCCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)C1 1772626732 VSPGQOGFDOTFRN-SFHVURJKSA-N 449.480 5.233 30 1 IKEF COc1ccc(/C=C/C(=O)c2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc1 1857546597 VXEXXHFHRLFJDU-FBPUPEKMSA-N 432.560 5.514 30 1 IKEF CCOC(=O)c1sc(N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)nc1C 1857618614 IBJWBDLQABBFEW-WYMPLXKRSA-N 438.940 5.876 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356428900 BNMQFLIJHYMYTJ-MOKXNCNOSA-N 430.673 5.496 30 1 IKEF C=C(CC[C@H](C)C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356674539 MDXMAOTXMIYWSS-MBIIOXASSA-N 426.729 8.025 30 1 IKEF CC(=CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@H]21)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 2356706694 QIYPKRHGDIQKEC-ZAOGNVSHSA-N 440.624 6.151 30 1 IKEF Cc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1 29127386 BCHKSXFTDYCBHT-UHFFFAOYSA-N 426.501 5.393 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)N[C@H](C)C(=O)O)cc1 43598999 VRFLAQSQYBCWPE-JOCHJYFZSA-N 432.649 6.783 30 1 IKEF N#Cc1cc([N+](=O)[O-])ccc1-n1nc(-c2cccc(Cl)c2)n(Cc2ccco2)c1=S 45168218 DVWTYBYQTOQOCM-UHFFFAOYSA-N 437.868 5.145 30 1 IKEF C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 49109885 UAHZWYSHSHABFU-DXWMHCCVSA-N 441.008 5.259 30 1 IKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(C)cc2)cc1 73219017 UPKFNFPNRNTZLZ-RRUAPTDLSA-N 440.539 6.487 30 1 IKEF CCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176699 UCAOMACVMRIBHJ-VWLOTQADSA-N 445.515 5.861 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 103941939 ZKSHFRGRNNKVKX-HDTVGXICSA-N 447.531 5.564 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118930166 BDHQMRXFDYJGII-UCSBLBBXSA-N 440.756 8.415 30 1 IKEF in-man C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119393919 IVRKNAACXHGMPI-ACCIQSHXSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1Cc1c(C)ccc2c1C(=O)C(O)=C(C)C2=O 238768682 UTTDRYQLKRWJQS-NJPOAPHHSA-N 436.548 5.612 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccccc1/C=C/C(=O)c1ccccc1 473089908 MSSPDTPDLSUQGC-ZLPFZTALSA-N 428.616 8.381 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@@]31C)O2 587406043 DERVVBQGCHHONJ-IEUCXVKMSA-N 433.592 5.813 30 1 IKEF Cc1ccc([C@@H](O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587882555 FWWKBEKSUQPHOQ-RUZDIDTESA-N 438.354 5.094 30 1 IKEF COc1c(CC=C(C)C)cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1CC=C(C)C 1772631553 DVSGAIXUFFNQJM-SFQUDFHCSA-N 433.592 6.380 30 1 IKEF CCCCCCCCCCC/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1857757907 FXAXJFUOAYVKNK-AYZYJWAHSA-N 429.645 6.836 30 1 IKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OCC1=CCCC(=C)[C@H]2CC(C)(C)[C@H]2CC1 2356494067 QNWUKAPRXIAXCS-CBNWRBMVSA-N 436.680 7.618 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 3941246 PSWKLSOBPNHZSY-CPGPASNFSA-N 430.673 5.951 30 1 IKEF C=CC[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@@H](CCCCC)OC)OC)OC)OC)OC)OC 14614307 BBORWCLFCSBHRL-CRNSPECLSA-N 446.669 5.183 30 1 IKEF biogenic N/C(=N\[C@H](Cc1c[nH]c2ccccc12)c1ncc(-c2ccccc2)[nH]1)c1ccc(Cl)cc1 28118296 UEBYNWAHMKBMAT-HSZRJFAPSA-N 439.950 5.901 30 1 IKEF C=C1CC/C=C(\C)C[C@H](OC(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)CC(C)(C)C[C@@H]1O 45298800 BEGNREDAIBTXLW-MBTPQOSNSA-N 429.513 5.079 30 1 IKEF O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccccc2Cl)CCCO1 59052310 ALADVJVVVFESTK-NCELDCMTSA-N 437.964 5.856 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc3[nH]ccc3c2)cc1 95575878 HLQZNQPLNSTBCI-RUZDIDTESA-N 440.543 5.612 30 1 IKEF O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccc1 103288781 KHCXXQYHUVQGEE-DZHMJCDGSA-O 449.615 5.004 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 119394064 IVRKNAACXHGMPI-TUTXKNOSSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(C=O)CC[C@]3(C)CC[C@]12C 238740822 CLHQWLNBKSRSPE-OSEKFBMCSA-N 440.712 7.636 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]12C)C(C)C 255197822 BDHQMRXFDYJGII-CFMDIQLFSA-N 440.756 8.415 30 1 IKEF C=C1[C@@H]2[C@@H](/C(=C/C)C(=O)[C@@H]2OC(=O)[C@H](C)CC)[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 257631261 XTQQLVJPORCMAK-YCUDGEDQSA-N 430.585 5.206 30 1 IKEF endogenous,in-man Cc1ccc(OC[C@@H]2O[C@H](C#N)[C@@H](Oc3ccc(C)cc3)[C@H]2Oc2ccc(C)cc2)cc1 299816204 UCMVEHZZLCIDFM-RAVGUYNFSA-N 429.516 5.177 30 1 IKEF Cc1ccc2c3c(c4c(nc13)-c1ccc(C#Cc3ccccc3)nc1CC4)-c1ccccc1C2=O 587098549 ZQNWWAPBWJNTNH-UHFFFAOYSA-N 448.525 6.315 30 1 IKEF CC(C)(C)c1[nH]c2ccc(C#N)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588472 KSFVCLSJRKHXOY-DHLKQENFSA-N 438.483 5.746 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(C2=NCC(=O)Nc3c2oc2ccccc32)c1 587905477 WRGBIAMNPWAEGI-UHFFFAOYSA-N 440.886 5.284 30 1 IKEF Cc1[nH]c2ccccc2c1[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 1772642488 YBIUQXNNKWZOGM-JOCHJYFZSA-N 438.439 5.408 30 1 IKEF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C/N=C/c1cccc(C(C)(C)C)c1O 1857631753 SWFQYEQCZUJKNH-PVANTBALSA-N 445.691 7.943 30 1 IKEF COCC1=CC[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC1=O 1857743679 FWGWGJWVAHJIQR-DMTNHVFBSA-N 430.585 5.026 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@]2(O)CCC[C@@H]2CCc2ccccc2)C3)C1 2356374270 RNZLRTYIALPUBY-NRZMSWSBSA-N 444.703 8.206 30 1 IKEF C=C([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@H](O)C[C@H](C)[C@H]1C[C@@H]1C 2356463408 YTGCCQGBDYUNGG-JAJWYWMASA-N 442.684 5.785 30 1 IKEF CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)C=Cc4ccccc4)CC[C@@]3(C)C2=C(O)C1=O 2356510493 BLUKSJXOPCHNNT-MUAVYFROSA-N 444.571 6.282 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356681154 IMUOIZMPQYDUCI-BSOJXUBSSA-N 444.700 6.175 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356743269 PTQVWLXNKDWNRD-MLSXRPACSA-N 440.712 8.119 30 1 IKEF COc1ccc([C@H]2CC(=O)C(c3ccc(C(F)(F)F)cc3)=CN2Cc2ccccc2)cc1 199716833 AGYFHQPAWAQJGQ-XMMPIXPASA-N 437.461 6.271 30 3 IKEF COc1ccc(C(=O)[C@]2(C#N)CC=C(C(=O)OC(c3ccccc3)c3ccccc3)C2)cc1 230515511 ALXODGIIHAIHLO-MUUNZHRXSA-N 437.495 5.441 30 3 IKEF Cc1ccc(OC[C@H]2O[C@H](C#N)[C@@H](Oc3ccc(C)cc3)[C@@H]2Oc2ccc(C)cc2)cc1 31871998 UCMVEHZZLCIDFM-FPCALVHFSA-N 429.516 5.177 30 1 IKEF CCCCC[C@@H]1C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 82158465 FVDKCKOHNNPJHS-HSZRJFAPSA-N 446.547 5.205 30 1 IKEF Cc1ccc(-c2c3c(oc(=O)c2C#N)N(c2ccc(F)cc2)C2(CCCCC2)S3)cc1 103149506 WWHSQKLJWHTAHX-UHFFFAOYSA-N 432.520 6.530 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 238730625 CPNMVAGVVQFNGT-MDQGGXTOSA-N 444.700 6.175 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C 255225772 LFPVZIIPFONRSW-LBYJDMNRSA-N 426.729 8.025 30 1 IKEF FC(F)(F)c1ccc2ncc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cc2c1 587112464 MXQCDEYKGYYJMO-UHFFFAOYSA-N 432.274 5.846 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333393 GGIZLKMGHXEQNW-INOCPDNRSA-N 441.502 6.127 30 1 IKEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)CC(=O)c4ccc(O)c(CCC)c4O3)c12 587480225 CYWFTQZYNGYXMQ-AREMUKBSSA-N 429.520 5.322 30 1 IKEF C[C@@H](OCC1CCC1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883853 AYHSADPGAOBDOG-QGZVFWFLSA-N 430.375 5.582 30 1 IKEF CCCCC1CCC([C@]2(CC#N)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)CC1 962713251 UBJMWKRNDZIALP-WSOQPFFSSA-N 440.481 5.549 30 1 IKEF COc1cc([C@@H](CC=C(C)C)SC(=O)C=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857629734 UXTRCHVFVMVYFN-AXDDSHJMSA-N 444.553 5.254 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC2=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@@]3(C)C2)c1 2356452113 FFNCYUFWSPYUFV-NSOVKSMOSA-N 440.624 6.215 30 1 IKEF CC1=CC(=O)C=C[C@]12CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)CC[C@](O)(CO)C(C)C 2356572012 MRCQPLFTNLQVCS-BBJWLPDASA-N 428.657 5.706 30 1 IKEF CC(C)=C[C@H]1Oc2c(c3c(c4ccccc24)OC(C)(C)C=C3)C2=C1C(=O)c1ccccc1C2=O 14721317 VYNGZASNGVAOMT-JOCHJYFZSA-N 448.518 6.584 30 1 IKEF biogenic CCC[C@@]1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2CC)=C(O)O1 38149509 CVAWNUUBSWFOOK-HHHXNRCGSA-N 432.585 6.992 30 1 IKEF N#C[C@@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1c1ncc(-c2ccccc2)s1 95668700 DPPRWQKFOLVNFD-OYRHQHFDSA-N 441.531 5.473 30 1 IKEF CC1(C)CC[C@]2(C)C[C@@H]3O[C@]34[C@@](C)(CC[C@@H]3[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@@H]2C1 238736942 ZUCXMHZHKCPFGP-NNZJMXETSA-N 442.728 7.380 30 1 IKEF C=CCCC/C=C\CC#CC/C=C\C/C(I)=C\CCCC(=O)O 238785983 XDGFOTMWSYQHDZ-WTRZDSATSA-N 426.338 6.203 30 1 IKEF CC[C@H](C)n1c(-c2ccc3ccccc3c2)c([C@H](C(=O)NO)c2ccccc2)c2ccccc21 299862028 MKONSQNGKVPSSK-CCLHPLFOSA-N 448.566 7.070 30 1 IKEF N#Cc1cc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2cc1C(F)(F)F 587068083 YGXXCJXPOYAWTE-UHFFFAOYSA-N 427.813 5.933 30 1 IKEF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4ccc(C#N)cc4[nH]3)c12 587168858 PJKAJPRLFCLBJV-UHFFFAOYSA-N 436.494 5.975 30 1 IKEF CCCCCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587403020 JTKUDPZFAMPHDB-SSEXGKCCSA-N 449.679 8.529 30 1 IKEF CC(C)c1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883035 SWMULDDQQIBCNY-UHFFFAOYSA-N 439.180 5.590 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(-c3ccccc3)[nH]c2c1 587885639 QTUAVFQAMUMAML-UHFFFAOYSA-N 433.338 5.852 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)Br)cc1 587890670 BBEDKZGCXWYTBL-UHFFFAOYSA-N 447.106 5.148 30 1 IKEF COc1ccc(/C=C/[C@@](C)(/C=C/c2ccc(O)c(/C=C/C(C)=O)c2)CCC=C(C)C)cc1 653745674 CBEXLXIPFFKYHR-DWTSUDSYSA-N 430.588 7.482 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356571551 URAYCVPBPUEOAM-SWTBBYKOSA-N 426.729 8.025 30 1 IKEF CC1=C(C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=CCCCC[C@H](C)CC=C[C@H]3C1=O 2356603860 NNDRVGKCDJPTHD-LDHXICCPSA-N 445.603 5.147 30 1 IKEF CCCCC(C)=CC=C(C)C(=O)c1c(O)cc([C@@H](C)CCC=CNC(=O)OC)oc1=O 2356692353 SPQDIDVJAZFBRL-KRWDZBQOSA-N 431.529 5.364 30 1 IKEF CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)[C@H](O)C[C@H]1OC1(C)C 2356803570 XFVWZFWNPPFZHK-JWQCQUIFSA-N 442.596 5.455 30 1 IKEF C=C(C=C[C@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12CO)C(C)C 2356807818 YEQDOUFWRWWFNK-RIILNYOCSA-N 444.700 5.744 30 1 IKEF COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CC2(O)CCCCC2)cc1 61948079 SNIBQJOOPDMVHF-UHFFFAOYSA-N 447.600 5.460 30 3 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O 27418679 PSWKLSOBPNHZSY-WQXNWBJISA-N 430.673 5.951 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCS[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 43409356 HMALDKCAOQAUGJ-VXSIAXHNSA-N 430.695 5.585 30 1 IKEF COc1cccc(CN/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)c1 72185667 VUQIWFMOYHBEPR-UHFFFAOYSA-N 439.471 5.708 30 1 IKEF CCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCCCC 169622671 XFBQTKNSZUZQFV-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]12 253961038 KGUHFCVSCDQVEU-VOGBUMSESA-N 442.684 6.699 30 1 IKEF Brc1ccc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586902242 WTDFNKMOJAMUFQ-UHFFFAOYSA-N 442.110 5.748 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ccc(C#N)c(O)c3)c2)N1 587735303 VQAOCUHLCRKXJE-JCQPUDPBSA-N 437.312 5.456 30 1 IKEF C[C@]1(c2ccc(N=Cc3ccccc3Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962670336 QQKDLRWWVADJSQ-GDLZYMKVSA-N 436.986 7.167 30 1 IKEF N#Cc1c(C(F)(F)F)cc(Nc2ccc(OC(F)(F)F)cc2)n2c1nc1ccccc12 1857597690 ZJAUTHLNFQEQPV-UHFFFAOYSA-N 436.315 6.020 30 1 IKEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)CCC=C(C)C)C1=O 2356417902 PYZGOGXMYGHHEK-CPLYKCMESA-N 444.612 5.899 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(CO)[C@H]3CC[C@@]21C)C(C)C 2356628593 YKYRSLZEPGSBBI-FIDHIVLXSA-N 430.673 5.738 30 1 IKEF CCCCCCCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263382 KIYOCCXOZZANBO-OAQYLSRUSA-N 433.633 8.078 30 1 IKEF C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1 26289013 OFTJLQGRWRVUFL-UHFFFAOYSA-N 439.621 5.586 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27731247 HFTCHLFZXQTLAS-QFIPXVFZSA-N 443.587 5.218 30 1 IKEF CCO[C@@H](Cc1ccc(OC/C=C(\C#Cc2ccccc2)c2ccccc2)cc1)C(=O)O 28823294 FTARWHJYMGYXSM-XIJDOWMKSA-N 426.512 5.233 30 1 IKEF C#C/C(C)=C/CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 28825342 LGBIOWFICRZFSP-KWZKBFGLSA-N 436.724 7.782 30 1 IKEF C=CCN(CC=C)c1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1 71340261 NKBMPUPYXBDSAW-DHZHZOJOSA-N 428.326 5.238 30 1 IKEF COc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)c(C#N)c1 96271064 PPIPFZAGLGRLCJ-UHFFFAOYSA-N 443.484 5.305 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C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(Cl)cc(Cl)c2)N1 587705183 XHYVKBHKHQWRCW-XTZNXHDOSA-N 428.132 5.586 30 1 IKEF CCCCCCCCCCCCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812584 JGDYDXZHEBCBCO-CYFREDJKSA-N 440.485 8.039 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccc2)nc2ccccc12 587887853 BQWSWDYKGIKPJB-UHFFFAOYSA-N 445.349 5.919 30 1 IKEF CCCCNc1nc(C)c([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963209443 WZTOXMWASHBMCE-BVAGGSTKSA-N 430.621 6.050 30 1 IKEF Cc1cc(-c2ccc(C#N)cc2)cc(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 1857582306 RRHDSDOQUUHQGB-UHFFFAOYSA-N 437.890 6.385 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Oc2cc(=O)oc3ccccc23)cc1 1857653860 LTYVAXFDLGUQLN-FNCQTZNRSA-N 428.871 6.534 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356483553 OVNLBUJGQPXGOJ-RWDIDPHSSA-N 438.696 6.980 30 1 IKEF COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2OCCN(C)C)c(F)c1 28476395 OLSNWYIUSJPPHT-UKTHLTGXSA-N 449.522 5.346 30 1 IKEF CC/C(=N\OCC1CCCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28976899 ZSKOVTZOFBWLNP-PXLXIMEGSA-N 426.888 5.313 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 34801339 XSKSYGFCCOCDBL-WZQXTVJCSA-N 442.688 5.719 30 1 IKEF CC1=NN(c2ccccc2)[C@@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 40864310 YSGLCGMAFKOYDR-LMCBGLRMSA-N 433.508 5.599 30 1 IKEF CCCCC[S@](=O)[C@@]1(Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 118922730 WHBHPQMLBXKXAL-VNPQMEBESA-N 437.045 5.347 30 1 IKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=CC(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 238763973 HEUFBSIXCXCJJE-AZUGTCGHSA-N 448.647 6.900 30 1 IKEF CCCn1cnc2cc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc(Br)c21 587003326 IQRBCZRRUHTSRO-UHFFFAOYSA-N 448.246 5.643 30 1 IKEF CCCCCCCCOc1cc2nc(CCc3ccccc3F)[nH]c2cc1Br 587150935 VGETVOWQOWJYAA-UHFFFAOYSA-N 447.392 6.989 30 1 IKEF N#CC[C@@]1(c2c(Cl)cccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545756 PFCILDJZFSEALP-UGKGYDQZSA-N 426.255 5.470 30 1 IKEF O=C(c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)F 587625282 AFXNSXKYBKYUFU-UHFFFAOYSA-N 425.250 6.459 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587692944 IKBPHBOMELKGRT-RJVCPDIVSA-N 431.132 5.453 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(Cl)cc(Cl)c2)N1 587702234 OQOIPTLKOXRASH-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCC 587802830 VGWAQLAYQAQYLD-ZSEKCTLFSA-N 434.349 5.348 30 1 IKEF CC1=C2C=C3CC[C@@H]4C(C)(C)/C(=N/OC(=O)c5cccs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c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C 28760760 ZDXWLVFBWXZKLT-WENCSYSZSA-N 427.592 5.427 30 1 IKEF C=CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1 29482151 VVNOIMIGCJEENZ-HXUWFJFHSA-N 444.575 5.636 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC2(O)CCCC2)C[C@@H](O)C[C@@H]1O 38791804 RYXPWQZXOPPLEF-OXZNTLLFSA-N 442.684 6.239 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@H](COC)C[C@H](F)P(=O)(O)O 43481884 LKADQADNCLDKMS-VQTJNVASSA-N 440.533 5.889 30 1 IKEF N#Cc1c(-c2ccc(-c3cccc4ccccc34)cc2)nc(SCc2ccccc2)[nH]c1=O 45391136 FQIWGNRKTVXXHJ-UHFFFAOYSA-N 445.547 6.421 30 1 IKEF COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl 72103065 KIMSXRGAHZTXHQ-UHFFFAOYSA-N 432.307 5.423 30 1 IKEF C=CCN(CC=C)c1nc(NCc2ccc(Cl)cc2)nc(Oc2ccc(OC)cc2)n1 82066307 QVLOWYSJKMLTKZ-UHFFFAOYSA-N 437.931 5.116 30 1 IKEF C[C@H](CS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 95574454 JQUPAGPZNSFDNI-IPISDEMTSA-N 429.541 5.873 30 1 IKEF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(Cl)cc1)S2 96938464 WIKHRIPKMVJKHB-GCJKJVERSA-N 445.972 5.287 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC 136838690 ONPKVDRNJBCREP-HKBQPEDESA-N 436.853 12.195 30 1 IKEF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)OC(C)=O)c(C)c1Cl 143538040 ORNXKHXFMAJJTA-RNODOKPDSA-N 435.871 5.226 30 1 IKEF Cc1cccc(Cc2nc3c(N4CCC[C@@H](C#N)C4)ncc(-c4cccc(F)c4)c3[nH]2)c1 169312995 UWKSIPUNMQIKRL-IBGZPJMESA-N 425.511 5.403 30 1 IKEF CC[C@@H](C)C(=O)C1=C(O)C(C)=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C1=O 238750569 PYZGOGXMYGHHEK-NMWAPBGFSA-N 444.612 5.899 30 1 IKEF N#Cc1cc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F 586959692 LLDNSDUVBCWIBC-WJOKGBTCSA-N 439.462 5.492 30 1 IKEF C=C(Cl)COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587324450 QQEKZIONVHPEGF-NOZRDPDXSA-N 438.882 5.937 30 1 IKEF CCCCCCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587489157 MWAKVUOOZKYISS-XMMPIXPASA-N 444.700 8.940 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(/C=C2\N=C(SC)SC2=O)ccc1OC 587920116 AJWAVNHYHOGNFS-BOPFTXTBSA-N 429.950 5.090 30 1 IKEF C=C(C)COc1ccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1OC 962634189 MEHANHUFLWWWPR-SVEHJYQDSA-N 440.587 5.486 30 1 IKEF O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@H]2c2ccc(C(F)(F)F)cc2)c2ccccc21 1857614881 NODPWKWWNVJFEE-QFIPXVFZSA-N 441.430 5.254 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)(C)[C@]2(C=CC(C)=O)O[C@]2(C)C1 2356398652 YKFINIJXJPTKCG-MVNQZMKCSA-N 434.661 7.092 30 1 IKEF C=C(CC)C(C)(C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356412681 XTQQODGMWJGROK-XESVLZAXSA-N 426.729 8.335 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)OCC=Cc1ccc(O)cc1 2356637377 QXSUSEXOBXXOBO-UHFFFAOYSA-N 444.700 8.990 30 1 IKEF Clc1ccccc1C=Nc1cc2c(cc1C=Cc1ccccc1)C[C@@H](c1ccccc1)N2 2356839700 LXELOHAFCYYCOU-NDEPHWFRSA-N 434.970 7.970 30 1 IKEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1)C1CCCCC1 13557844 JHKKPUDUFOIHDK-ABBHQSEISA-N 442.512 5.723 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 13760843 IHWVNKFFPAUIBB-NAADWKJOSA-N 434.620 5.723 30 1 IKEF O=S(=O)(/N=C(O)/C=C/c1ccccc1Oc1ccc2ccccc2c1)c1cccs1 34233574 RGDFCFNBLXTBAF-WYMLVPIESA-N 435.526 6.052 30 1 IKEF Cc1c(Nc2c(C#N)cnc3sc(-c4ccc(CN(C)C)cc4)cc23)ccc2[nH]ccc12 35322355 AGJAPEBQOOHERM-UHFFFAOYSA-N 437.572 6.430 30 1 IKEF C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC(C)=O)cc(OC)c2O1 38908048 VIWZZKKKJAUOHO-KNYXRDEQSA-N 442.552 5.873 30 1 IKEF biogenic O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Cl)cc2)CCCO1 59051866 CJHLOJDZYWIXST-LKUDQCMESA-N 437.964 5.856 30 1 IKEF C[C@H](CS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1 95577596 KVNCEFHJKHLWIO-IPISDEMTSA-N 429.541 5.873 30 1 IKEF CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@@H]2c1cccc(F)c1C(F)(F)F 95872444 DZPUVEQFRAPUPZ-GFCCVEGCSA-N 447.354 5.787 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)oc1=O 101018572 SPQDIDVJAZFBRL-SARKZNOUSA-N 431.529 5.364 30 1 IKEF COc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C)cc1 103282998 XZOFKZNSGNSMMC-YBAZFKQQSA-N 444.575 6.031 30 1 IKEF CC(=O)/C=C/C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119285450 WNTCMDLOMSFFPE-ZQMTYQKDSA-N 426.685 6.958 30 1 IKEF in-man CCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCC(=O)OC 222028747 GFJTYTWSDMRXLV-SANMLTNESA-N 426.726 8.513 30 1 IKEF N#Cc1ccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1F 587143923 FNVQVYNORGBSPN-UHFFFAOYSA-N 442.347 5.651 30 1 IKEF N#CC[C@@]1(c2ccccc2OC(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558602 XMLQRZQOFGSSSW-KNQAVFIVSA-N 441.361 5.062 30 1 IKEF Cn1c(-c2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc21 587889385 ZKJUFSJCPVQRIH-UHFFFAOYSA-N 447.365 5.863 30 1 IKEF CC(C)Oc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892192 BDEZWCKLRUHBIM-UHFFFAOYSA-N 444.280 5.510 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc2cc(C(=O)O)oc2cc1OCc1ccccc1 587907688 RWNGVUUEIYEMIT-UHFFFAOYSA-N 432.859 5.772 30 1 IKEF COc1ccc(-c2nc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cs2)cc1 963192946 QWKIDJBFVOUZFE-UIOOFZCWSA-N 437.568 6.031 30 1 IKEF COc1ccc(Oc2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)cc1 963210252 ZCOLUEGPOUGYQF-IHLOFXLRSA-N 446.550 6.700 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccccc4F)cn3c2)cc1 1911575620 TZCSCSZNYVWKDM-HXUWFJFHSA-N 428.463 5.301 30 1 IKEF COc1ccc([C@@H]2CC(=O)C(c3ccc(Cl)c(Cl)c3)=CN2Cc2ccccc2)cc1 199716655 GUDNGFBFEWSZOY-DEOSSOPVSA-N 438.354 6.559 30 3 IKEF C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 6491733 HVNFHQIJHBQZCB-FDIVVELCSA-N 440.712 7.588 30 1 IKEF N#Cc1c(Sc2ccc3ccccc3c2)[nH]c(Sc2ccc3ccccc3c2)c1C#N 26729210 RKZVAHQAAAMDRN-UHFFFAOYSA-N 433.561 7.367 30 1 IKEF CCCCCCCCCCCCCC/C=C/OC[C@@H](O)CO[P@](=O)(O)OCCN 32839068 QYTPGOPLNFESQC-RLHAVTDZSA-N 437.558 5.061 30 1 IKEF in-vitro C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 34233031 OPGVEUGCNGNPSX-VNAMDGHGSA-N 428.701 6.916 30 1 IKEF Cc1ccc(/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 72186350 GLDHICOCMCLQQC-XJKSGUPXSA-N 436.383 6.429 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@H](O)CC[C@H](O)CCCC 86050704 ROYWTCJKLBSNNH-IZLXSDGUSA-N 426.770 9.110 30 1 IKEF biogenic COC1=C(CC(C)C)C(=O)/C(=C(O)/C=C/c2ccccc2)C(=O)C1(CC(C)C)CC(C)C 102820889 NXYNBZYSMLNHAD-KFGDZIEPSA-N 438.608 6.689 30 1 IKEF O=C1C2=C(C(=O)c3ccccc31)[C@H]1O[C@@](c3ccsc3)(Cc3c1ccc1ccccc31)O2 102869194 AAPYABDDRJQDDE-BDYUSTAISA-N 436.488 5.732 30 1 IKEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC[C@H]1[C@H](C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 103166825 YHZQLCHJPYVYLW-INMGUSBJSA-N 440.712 7.802 30 1 IKEF N#CCCCC/C=C\C/C=C/CCCCCCCCCCCCCCc1ccc(C=O)[nH]1 209592944 WJIQLDNTQYSZMR-HBYLVXLMSA-N 438.700 9.027 30 1 IKEF C=CCc1cccc2[nH]c(-c3cc4cc(Br)c(OCC)cc4oc3=O)nc12 587000803 VTMOLOSJWINMMA-UHFFFAOYSA-N 425.282 5.226 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccc(F)c(F)c3)[nH]c2cc1Br 587143982 OMSKPLWJPIWGFU-UHFFFAOYSA-N 437.328 7.010 30 1 IKEF CCCCCCCCCCCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812673 KHKQTNOOFNNBMW-DVECYGJZSA-N 440.485 8.039 30 1 IKEF Nc1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587886677 VIDJOFRLLMWROE-UHFFFAOYSA-N 425.315 5.078 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C(F)(F)F)ccc2c1 587891711 MCFSXINRBQJYQB-UHFFFAOYSA-N 437.248 5.271 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Oc1ccccc1Br 587902665 KTOLRSJROQGMRQ-UHFFFAOYSA-N 441.708 5.730 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1 587905072 KABPBPJOAPJFRX-UHFFFAOYSA-N 445.906 5.452 30 1 IKEF CCCCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 1857768114 RKECNYHTLUSAMC-UHFFFAOYSA-N 447.704 8.059 30 1 IKEF COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1OC 1911572843 WUBSIPPBUJVCDE-IZLHQWGOSA-N 442.511 6.020 30 1 IKEF CC1=C2C[C@@]34[C@@H]5CC[C@@H]6CCC[C@@]63C[C@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1CCC[C@]12C[N@]52 2356740456 KXKRLSOZSNKZQM-SFJIMHFUSA-N 429.692 7.120 30 1 IKEF CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C 34475381 RUMZZYNGPGSCPS-HZEWIXROSA-N 426.685 7.268 30 1 IKEF biogenic CS/C(=N\c1ccc(Cl)cc1)N[C@H]1CC(C)(C)Oc2ccc(Br)cc21 45350554 OGHCBZKOQBPPOU-INIZCTEOSA-N 439.806 6.345 30 1 IKEF CCOP(=O)(CN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC 49112029 SZSUJXULZLVFBT-MAEUFBSDSA-N 437.523 5.385 30 1 IKEF CCCCCCCCc1c2c(OC)c(OC)ccc2cc2[n+]1CCc1cc3c(cc1-2)OCO3 103172955 QHAWESAJXWNMKB-UHFFFAOYSA-N 448.583 5.999 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 104072436 QBVDRHRPACHXBV-HSBRJCCXSA-N 427.541 5.579 30 1 IKEF CCCCCCCCCCCCOC(=O)[C@H](C)c1ccc2c(=O)c3ccccc3ccc2c1 138584764 NCKPQBLQBRGMQL-HSZRJFAPSA-N 446.631 7.921 30 1 IKEF CCCCCCCCCCCC[C@]1(C)Cc2cc3c(cc2O1)OC[C@H]1c2ccccc2O[C@@H]31 238732061 PRWGICJLJGNZQN-JPHFWNGBSA-N 448.647 8.301 30 1 IKEF CCCCC/C=C/C(C)=C/C=C/C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 238739097 GLHPDEOXPAUAPZ-ZHIOVMHYSA-N 442.640 6.260 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2c3ccccc3cc3ccccc23)N1 587729520 CUICAUDJIZHXMN-ODCWNRFASA-N 445.335 6.196 30 1 IKEF N#CCCCCCC[C@@]1(c2ccc(Cl)nc2)NCCc2cccc(-c3ccccc3)c21 962656674 BUVMPNIDOJVEOL-MHZLTWQESA-N 429.995 6.655 30 1 IKEF Cc1nn(-c2ccccn2)c(Cl)c1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191812 IIQPUDINOQUVRV-DHLKQENFSA-N 439.950 5.442 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(CC[C@]45[C@H](C)CC[C@H](C(C)C)[C@@H]4[C@H]53)C[C@@H]2C(C)C)C1(C)C 2356454051 XBSMHEDXNOIMGC-WNNBDJHLSA-N 440.668 6.929 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356555305 QCGMIFBWAQSUQY-MYSWUAHCSA-N 426.729 8.025 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356600796 ZDIOZVZEDPWUSX-GHFCAFJSSA-N 430.673 5.498 30 1 IKEF C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356794273 HURKEBSGOTXCOS-QSKAFVQQSA-N 428.657 5.272 30 1 IKEF CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 2356802201 RYFQZHYAHJJUID-CKYDOSRZSA-N 442.684 5.737 30 1 IKEF O=C(O)/C=N/O[C@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1)C1CCCCC1 13557843 JHKKPUDUFOIHDK-SKZKPWFZSA-N 442.512 5.723 30 1 IKEF O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 13644510 SUEOSKDNYVFGRN-UUILKARUSA-N 445.733 7.187 30 1 IKEF CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1 28385310 IPMDCBSNZZSZSG-UHFFFAOYSA-N 446.510 5.261 30 1 IKEF C=C(Br)C[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 29465585 YKTSKBOTCVIZNZ-IBGZPJMESA-N 426.354 6.702 30 1 IKEF CCCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCCCC)oc1=O 42764418 JIGTZBQPVRSJJE-UHFFFAOYSA-N 448.688 8.522 30 1 IKEF CC1=C(O)C(=O)C=C2C1=C[C@H](O)[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C 45484968 HVRSOVWJUJGHSI-JHGSJXKWSA-N 438.608 5.473 30 1 IKEF C=C(C)[C@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 82051141 FVWJYYTZTCVBKE-ONCYSWEASA-N 442.728 6.997 30 1 IKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)C1 82154783 DWTMYMZNTIBJOM-PLACYPQZSA-N 445.611 5.148 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCCC 86046392 IEHFWLFCKJUZHC-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF endogenous,in-man Cc1ncc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1 149358584 XZUZXYVRFUTGBF-UHFFFAOYSA-N 442.538 5.625 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C 253687477 AGHDZMKTPDANEA-BOZKRFLVSA-N 427.629 6.699 30 1 IKEF COc1cc(-c2ccc(C#N)cc2)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587569566 GRZRVNCVOIEPHQ-LBNVMWSVSA-N 449.462 5.642 30 1 IKEF CCCCCCCc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587601131 DYUNUHREPRQCHC-NAKRPHOHSA-N 430.544 6.782 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2cc(Cl)c(F)cc12 587631130 HJVRVBZAOXXRCG-FQEVSTJZSA-N 434.983 6.034 30 1 IKEF CC(C)CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587880114 DLBBZZVCGAOGOP-UHFFFAOYSA-N 429.347 5.000 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1Br 587918031 YMDBIEYDICHYLQ-UHFFFAOYSA-N 447.497 5.116 30 1 IKEF CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1 618011659 VVYWBWFUGQYKCU-UHFFFAOYSA-N 441.623 5.138 30 1 IKEF COc1ccc2c(c1OC)[C@](C)([C@@](C#N)(Cc1ccccc1)c1ccccc1)N(C)[C@H](C)C2 962619636 FPFWKCUAWRDZHG-HBTXSTMGSA-N 440.587 5.500 30 1 IKEF C[C@]12CC[C@@H]3c4cc(C(=O)/C=C/c5cccc(Cl)c5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 1857607305 QKRASJWWTHOWTH-JKDOLTLISA-N 436.979 6.159 30 1 IKEF C=C1[C@H](C)CCC[C@@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC(C)=O)cc(OC)c2O1 2356333723 VIWZZKKKJAUOHO-RENKICTCSA-N 442.552 5.873 30 1 IKEF C=C1C(=CC=C2CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@]23C)C[C@H](O)C[C@H]1O 2356698139 JJWHREWZPKIMHU-OPCJVLNTSA-N 430.673 6.095 30 1 IKEF Cc1ccc(/N=N/C(=N\c2ccc(F)cc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1 5582780 UWVURSBDMCYKGX-FFMKPSFFSA-N 438.510 6.630 30 1 IKEF CCCCCCCCCCCCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OC1=O 34800502 UJNFHGBIBLDGSH-VTWHXADISA-N 438.649 6.415 30 1 IKEF CCC1(CC)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc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c4c(C)nc5c(C)ccc6c5c4-c4ccccc4C6=O)[C@@H]3C[C@H]12 587101435 GIPWQUNNKRAXMZ-SRTMSESJSA-N 449.550 5.749 30 1 IKEF O=C1c2ccccc2-c2cc(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)nc3cccc1c23 587104646 VYMQABBPXIRZHX-UHFFFAOYSA-N 441.302 5.391 30 1 IKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3ccccc3C#N)c(OC)c1)CC2=O 587468859 KPLSXPZVHCWJER-VWLOTQADSA-N 443.499 5.510 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](C#N)c2ccccc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c1ccc([C@@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1 13559216 LFEQCNDTFILPLL-RUZDIDTESA-N 441.943 6.513 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cc(O)cc1O)CC2=O 15212561 OGLNLIXNHKHDEO-RCDICMHDSA-N 440.492 5.012 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 33820710 PSWKLSOBPNHZSY-NIXGBGAWSA-N 430.673 5.951 30 1 IKEF C#CCO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Cl)c(C(C)C)c(Cl)c21 40915100 OCKVQLAYQLPSQI-KKXXGYEISA-N 436.379 6.023 30 1 IKEF CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(CCN)CC2)CC1 42890299 HEZMYPIWSIXHCI-UHFFFAOYSA-N 435.741 5.987 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@]23C)C[C@H](O)C[C@@H]1O 83923446 JJWHREWZPKIMHU-QSUHURHZSA-N 430.673 6.095 30 1 IKEF in-vitro C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(=C)CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 95889778 GESZMTVZGWZBPW-BORJXYNYSA-N 442.728 7.306 30 1 IKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccccc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931368 SILCZTYZPXIOQA-WMPKNSHKSA-N 444.531 5.425 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O 100653958 ODYJNUNVOCLZIP-RBBKRZOGSA-N 428.610 5.313 30 1 IKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 104076145 JQSNOPQYSXYFIG-SRIJWZPRSA-N 432.358 5.847 30 1 IKEF CCCCCCCCCCOc1cccc(COc2ccc([N+](=O)[O-])cc2C(=O)O)c1 584904658 JVCSVSPXQNVWLW-UHFFFAOYSA-N 429.513 6.392 30 1 IKEF in-vitro COc1cc2c3c(c1)O[C@]1(CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]41C)[C@H](C2)C3=O 587447066 KTJIUHJQWGONPP-QGOLROEMSA-N 446.587 5.713 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2c(Cl)cccc2Cl)N1 587693677 NRVOCSIYXPHCPB-AXTBBGANSA-N 442.159 5.952 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587733709 RWFPESZJLXGAQO-FATZIPQQSA-N 439.303 5.425 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C)c(C)cc2[nH]1 587958135 ARXFQNCJFKIWCZ-VAWYXSNFSA-N 438.744 9.930 30 1 IKEF COc1ccc(-c2nc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cs2)cc1 963192938 QWKIDJBFVOUZFE-CLJLJLNGSA-N 437.568 6.031 30 1 IKEF CCCCCCCCN1CCN(CC/N=C2/NC(C)(C)C3(CCC(C)CC3)S2)CC1 1772657045 VHGACRDMRWWFAW-UHFFFAOYSA-N 436.754 5.384 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@@H](NC(N)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857570901 XPASWESTQXPXCV-HFASVGIHSA-N 428.620 6.961 30 1 IKEF CC(C)[C@@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@]12C 2356388411 DIFOUKUUJYKBGM-BHUZVWBMSA-N 440.668 5.657 30 1 IKEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@H]2OC(=O)C12CC3CC(CC(C3)C1)C2 2356400010 NCXAMLZZPQRJGY-MOUIKUFYSA-N 436.636 6.256 30 1 IKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)[C@@H](CC=C(C)C)C(=O)C(C(=O)CCCC)=C1O 2356401078 SFOXSBARUZLVBA-QPHCBKPXSA-N 430.585 5.669 30 1 IKEF C=C([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)[C@H](O)C[C@H](C)[C@H]1C[C@H]1C 2356463409 YTGCCQGBDYUNGG-MHDGXJAJSA-N 442.684 5.785 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(CO)CC[C@@]3(C)CC[C@@]12C 2356479195 GYUVZGGERRSPQY-IBCVFGJFSA-N 436.636 6.605 30 1 IKEF C=C(CC[C@]1(C)C(C)=CC(=O)C[C@H]1C)[C@@H](CCC(C)=CCCC1=CC(=O)OC1)OC(C)=O 2356514765 MICPPCUXZWOLDN-FZBZCGEPSA-N 442.596 5.806 30 1 IKEF C=C(C)[C@H](O)[C@H](OC(=O)[C@H](C)CCCCCCCC)c1c(OC)ccc2ccc(=O)oc12 2356519790 PGHGJPPSTUHNRC-FMNCTDSISA-N 444.568 5.710 30 1 IKEF C=CC(C)(C)O[C@@H]1COc2ccc(C=CC=C(C)C(=COC)C(=O)OC)cc2OC1(C)C 2356628181 JGFBUHLBEGJYBL-HSZRJFAPSA-N 442.552 5.249 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H](CCc3cc(O)ccc3C)[C@H](O)CC[C@@]12C)C(C)C 2356794088 HSSHTHCPYXNUNK-OXELSKGSSA-N 428.657 6.036 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(C)c1C 38155581 RYHPKWBLKASJLQ-UHFFFAOYSA-N 433.677 7.713 30 1 IKEF CCCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 43677369 IULZZVYIPNAKIE-XMSQKQJNSA-N 425.589 5.707 30 1 IKEF C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 100308591 YITPJHKSILJOFQ-UHFFFAOYSA-N 434.837 12.115 30 1 IKEF N#Cc1c(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)oc(-c2ccccc2)c1-c1ccccc1 104266642 SPLDJWQKNDEDDN-DUXKGJEZSA-N 438.483 5.179 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCC 136835555 HBACSNOOZXESPA-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF CC[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169302090 NSTKUASNQYAXSP-NAMOBJGCSA-N 426.589 6.566 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12 255205627 DHNHSTJJCDCEIQ-SUXWKPQUSA-N 428.701 6.916 30 1 IKEF CCCCOc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Br 586901127 JNWDRILSXGHDMM-UHFFFAOYSA-N 435.321 6.164 30 1 IKEF N#Cc1cccc(C[C@]2(c3ccc(Cl)nc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587499025 KJDSGQRIGPYMCB-AREMUKBSSA-N 428.919 5.589 30 1 IKEF N#CC[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548753 QMIJYHVDYFPMJX-UGKGYDQZSA-N 426.255 5.470 30 1 IKEF C=CCc1c(-c2ccc(Br)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625122 CGADXCCAXYZVSM-UHFFFAOYSA-N 448.204 7.364 30 1 IKEF Cc1c(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cnn1C 587625909 MIYPKUWEIVOROW-UHFFFAOYSA-N 443.269 5.497 30 1 IKEF CCCCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813836 PZNKHMDXJWAYTK-UQBPGWFLSA-N 446.448 7.507 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817846 DZBWZHVJDHOCDG-KNQAVFIVSA-N 440.485 8.255 30 1 IKEF O=C(O)CCC/C=C\C[C@@H]1[C@H]2C=C[C@H](CC2)[C@H]1/C=N/OC(c1ccccc1)c1ccccc1 914431422 NBBRUBRIVJNCKV-BYSZDLRWSA-N 443.587 6.808 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCOc1c2ccc(Cl)c1Cl 963198422 UZOHZUKEHOWWPB-ZEQKJWHPSA-N 449.381 6.533 30 1 IKEF C=C1[C@H]2[C@H](C=O)[C@@]3(O)[C@H](CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]34)[C@]2(C)CC[C@H]1O 2356443852 AYOKVOHXEHGCDW-LFQIXQCMSA-N 444.700 6.031 30 1 IKEF C=C(CCCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356464082 WOMSIWHHEDWDPC-FCKUDVSASA-N 426.729 8.335 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CC[C@]4(C)CCC(C)(C)C[C@H]4[C@@]3(C=O)CC[C@]21C 2356613308 GSUOKXAQAKHHDE-RLORJMAUSA-N 440.712 7.636 30 1 IKEF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O 2356857206 SHEXVLKGCVJHHF-KVCUVAMISA-N 446.672 5.044 30 1 IKEF N#Cc1ccc(Cn2cncc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1 28361470 LJYLMJCEAKXMGD-UHFFFAOYSA-N 434.326 6.356 30 1 IKEF CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS 44431400 LVMVPONUHDULIR-UHFFFAOYSA-O 428.835 9.205 30 1 IKEF O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc([N+](=O)[O-])cc1 95594111 FPALVCAAIXZECY-SDNWHVSQSA-N 433.460 5.556 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CCc2ccccc2)[C@]13C(=O)O 195365921 SXUPABLZZAGAEC-XBHDONRSSA-N 434.576 5.113 30 1 IKEF C=C1[C@H](OC(=O)/C=C\c2ccccc2)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 238760416 JYMRFFRJCMWZHS-ULAHNKAUSA-N 448.603 6.275 30 1 IKEF N#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)c(C#N)c1-c1ccc(O)cc1 473137206 WQEVMKOFOHSHSK-UHFFFAOYSA-N 441.541 5.196 30 1 IKEF CCCCCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597865 SFBUSUPDAGLRAH-SHQCIBLASA-N 432.516 6.444 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OCC 587801565 LSFPHWRQNLQHNH-ASSNKEHSSA-N 434.349 5.348 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(F)c1Br 587891630 CWINRUOZSNTJDM-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF Cc1cc(C)cc(CC[C@@]2(C3CCCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963199816 ZDZVWTLIEORDKO-AJQTZOPKSA-N 448.654 7.445 30 1 IKEF O=C(/C=C/c1cccs1)c1ccc(OCCCSC(=S)N2CCCCC2)cc1 1857619445 HYNAKWCCJSCBDC-VAWYXSNFSA-N 431.648 5.917 30 1 IKEF C=C(C)[C@@H]1CCC(C)=CCC[C@](C)(Cl)[C@H](O)CCC(COC(C)=O)=C[C@H]1OC(C)=O 2356560179 UAHZWYSHSHABFU-KEZOAJOQSA-N 441.008 5.259 30 1 IKEF CC(C)N(CCOc1ccc(N/C(=N/Cc2ccccc2)c2ccccc2)cc1)C(C)C 1853311 KBRWWPRERJKISB-UHFFFAOYSA-N 429.608 6.243 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 2788614 NFQXSZFEIROKRM-WGBWUQNOSA-N 449.522 5.989 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@@H](C[N+]1(CO)CCCCC1)OCC 38143150 LBMFOJPDPRPLRZ-HHHXNRCGSA-N 442.749 6.840 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@@H](F)P(=O)(O)O 43481839 XNYDYIXHIQHKEW-OALUTQOASA-N 426.506 5.235 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104077342 JXKZWDAJMIQWAX-VLBGROSNSA-N 443.540 5.110 30 1 IKEF COC(=O)[C@@H](/C=N/c1ccc(Cl)c2ccccc12)c1ncc(C(F)(F)F)cc1Cl 169687562 BGIGBTQLSZBLKO-KSUYQGFWSA-N 441.236 6.220 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255280458 XHOGEOQSRLNKKB-AKNJJEQVSA-N 442.728 6.997 30 1 IKEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3[C@H](C(C)C)CC[C@]3(C)CC[C@@]12C 257520160 QEDMSLJZGCZBIF-IFRRZIPDSA-N 426.729 8.025 30 1 IKEF endogenous,in-man N#Cc1cc(Br)c2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c1 587072402 VRBCOZHKDKSJFN-UHFFFAOYSA-N 438.712 6.096 30 1 IKEF CCCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587404006 SVGOPWBCTNBXAB-LJAQVGFWSA-N 427.588 7.465 30 1 IKEF C=CCOc1c(CC=C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587597681 RIUMTZMOQDNEKS-KCWPFWIISA-N 444.483 5.397 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587717728 GNGXVUJUSFODRZ-BBATYDOGSA-N 443.238 5.178 30 1 IKEF C=C1CCc2c(c3ccccc3n2C)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587757157 NMAZWAOXTZMQCC-LFVRLGFBSA-N 425.345 5.360 30 1 IKEF C=C(C)COCCNc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587758950 ZIZOQYKPYYFLMQ-QMHKHESXSA-N 447.392 5.391 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)c1ccccc1Br 587901637 LLXIVAZQYIDEKI-UHFFFAOYSA-N 425.709 5.742 30 1 IKEF Cn1c(-c2ccccc2)c([C@]2(CC#N)c3ccc(F)cc3C[C@@H]3CCCN32)c2ccccc21 963110135 MPVAFFOUJGTVMQ-IADCTJSHSA-N 435.546 6.162 30 1 IKEF C=C(C)CCC=C(C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C 2356554170 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434.576 5.457 30 1 IKEF C=CC(C)(C)c1cc([C@H]2c3ccc(O)cc3OC[C@@H]2c2ccc(OC)cc2O)c(O)cc1O 14586787 VHXUYQLQLXQKKP-FQRUVTKNSA-N 448.515 5.289 30 1 IKEF biogenic COc1ccc(/N=C(\Nc2ccc(OCCCN3CCCC3)cc2)c2ccccc2)cc1 27184191 KYSBRDVRWQIIIK-UHFFFAOYSA-N 429.564 5.750 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 43120003 SLVOKEOPLJCHCQ-SEYXRHQNSA-O 434.622 6.864 30 1 IKEF in-vivo O=C1/C(=C/c2ccc(N3CCCCC3)cc2)CC/C1=C\c1ccc(N2CCCCC2)cc1 66251380 UAKDCOPDYHIDPT-CDTUYSNOSA-N 426.604 6.497 30 1 IKEF C/C(O)=N\c1ccc(-c2ccc3nnc(-c4ccc(OCCCN(C)C)cc4)n3c2)cc1 82082638 LKUUXJWJSXKIMZ-UHFFFAOYSA-N 429.524 5.002 30 1 IKEF CC(C)C1=CC2=CC=C3[C@](C)(CCC[C@@]3(C)COC(=O)c3ccc(O)cc3)C2=C(O)C1=O 85967933 HPEFOINJABTGSR-SVBPBHIXSA-N 434.532 5.589 30 1 IKEF biogenic C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119274630 IXHACUTUTOCSJE-GILKFHDJSA-N 440.756 8.415 30 1 IKEF in-man 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440.156 7.083 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Br)c(C#N)c2)N1 587678601 OVAFSGYSCAUQFF-MLCYQJTMSA-N 438.138 5.020 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c(Cl)cccc2Cl)N1 587695858 SGYQKUKNNZUUGR-XTZNXHDOSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C(F)(F)F)c2)([C@@H](F)C#N)N1 587710640 GTSVCPFYLARMNX-KTTLUUMZSA-N 445.229 5.246 30 1 IKEF CC1=C(C[C@@]2(c3cccs3)NCCc3cc(C)c(F)cc32)C(=O)c2ccccc2C1=O 962304357 ZVBATMWRVNKSGZ-AREMUKBSSA-N 431.532 5.371 30 1 IKEF COc1cc2c(cc1OC)[C@](c1ccccc1C#N)(C1CCCCC1)NCC21CCOCC1 963188194 NIFLPIJTSQCDPQ-MUUNZHRXSA-N 446.591 5.051 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606263 IWGLWDOIIDBGDK-ZWPFISNSSA-N 440.712 6.773 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 34518262 FGABCPDHQVLZCA-JWLCXGMDSA-N 428.657 5.706 30 1 IKEF biogenic,in-vitro CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc1 49109823 KBUVSKBESHRVRC-LJGKHRNASA-N 443.414 5.936 30 1 IKEF C=CCc1ccc(OC(=O)N(C)Cc2ccccc2)c(-c2ccc(OC)c(CC=C)c2)c1 84618482 ZLILBVDASFKRRG-UHFFFAOYSA-N 427.544 6.450 30 1 IKEF C=C(C)[C@@H](O)CCc1cc(C(=O)/C=C/c2ccc(O)c(CC/C(C)=C/C)c2)c(O)cc1O 95485992 BRRHACVRCUYDLI-CMVNNEBQSA-N 436.548 5.468 30 1 IKEF biogenic,in-vitro COc1ccc(CSc2nc([C@H](C#N)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 103299877 FWKGNEZBBICJDC-OAHLLOKOSA-N 446.359 5.342 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 138911538 IFVLEXPVJXHCAY-GCHNNGBASA-N 440.712 7.348 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255269348 SWEUJTWPRYKNNX-SOIFGYJUSA-N 442.728 6.996 30 1 IKEF CC[C@@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257633894 XWLHFTUCQDCSTJ-FDVFPTRMSA-N 444.700 6.175 30 1 IKEF endogenous,in-man [N-]=[N+]=Nc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1noc(-c2ccc(O)cc2)n1 473155264 QYHNNGBMGASSCU-UHFFFAOYSA-N 439.353 6.862 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1Br 586902025 SKFLBSNJBWLWTN-UHFFFAOYSA-N 431.374 7.202 30 1 IKEF N#Cc1cc(Br)c2[nH]c(COc3ccccc3C3SCCS3)nc2c1 587043298 YRIPOEGNYVCEFU-UHFFFAOYSA-N 432.368 5.255 30 1 IKEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587066511 CYUPBFHOLHDYIA-UHFFFAOYSA-N 429.623 5.586 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C#N)c2ccc(Br)cc2)N1 587685812 ZAIDQOPSQRVOBQ-FWVNDXEPSA-N 438.138 5.233 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c2nc(Cl)ccc12 587888856 SJNBHKIFKONNAN-UHFFFAOYSA-N 438.141 5.559 30 1 IKEF Cc1cccc(Nc2cc(Oc3c(C)cc(C)cc3C)nc(Nc3cccc(C#N)c3)n2)c1 653737415 UCXLQDQGTBHXHL-UHFFFAOYSA-N 435.531 6.861 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)[C@H]1CC[C@@H](C(=O)O)C1 963188879 BFLIFGFBHVBPOO-WQFDZCPBSA-N 436.555 5.554 30 1 IKEF Cc1ccc2cc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c(Cl)nc2c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c1ccccc1 2356607112 PZYCZXMRIHVUBG-YWXLMGSASA-N 436.592 5.964 30 1 IKEF CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@]2(CC[C@@]3(C=CC(=O)C[C@@H]3O)O2)O1 2356639517 UBFNRKJKPNNCHD-NQUGZWMISA-N 436.633 5.363 30 1 IKEF CC(=CCC[C@H](C)C=C1OC(=O)C(C)=C1O)CCCC1=CC(=O)[C@@H](c2ccoc2)[C@H]1O 2356793761 KRXHFODPFBZCIZ-IGUJJWBZSA-N 426.509 5.039 30 1 IKEF C=C(C(C)C)C(C)(C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356851038 QDKKNDGXTAIIKM-SFKSELBPSA-N 438.740 8.357 30 1 IKEF O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)c(F)c1)C1CCCCC1 13557887 XYCLZXJBXSHKAP-DKEDDZTCSA-N 436.483 5.661 30 1 IKEF N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCNCC3)cc2)c1 38157892 WBKWYXGKFKATLZ-UHFFFAOYSA-N 445.513 5.544 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCCO)OCC 42784590 SZVLVFYBJKUTRM-AREMUKBSSA-N 446.806 7.065 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O[C@H]2CCCCO2)cc1 43664045 QPAGAYNJVDPRDI-MHZLTWQESA-N 445.688 8.263 30 1 IKEF CCCCCCCCCCCCCCCC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1 44307398 BCGSZZUUBNGFLA-SANMLTNESA-N 440.676 6.272 30 1 IKEF CC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=N[C@@H]2c1ccc(F)cc1Cl 45350957 DTRWKQUZPSTAPN-HXUWFJFHSA-N 436.836 5.631 30 1 IKEF CCCCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 49695421 LMXNVXCDRUCSAD-UHFFFAOYSA-N 442.596 6.758 30 1 IKEF CC[C@H](C)Nc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc(C#N)cc2)n1 82158963 LWVKFONXYGOSPQ-IBGZPJMESA-N 427.552 5.276 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@@]1(C)C(=O)C=C2C[C@H](C)OC=C2C1=O 85932971 NOZFBBMXHIVLNO-IDISGSTGSA-N 446.628 6.541 30 1 IKEF biogenic CS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2cc(C)c(C)cc2s1 95596663 INKXVUCKXARFIC-VCHYOVAHSA-N 433.396 6.175 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H](c4ccccc4)C2)[C@]13C(=O)O 102223670 CYJISELXMMZBFJ-OJRBCRGVSA-N 447.575 5.429 30 1 IKEF C=C(C)[C@@H]1C[C@@H](OC(=O)/C=C(\C)CC)C(=C)[C@@H]2[C@H](OC(=O)[C@@H](C)CC)C(=O)/C(=C/C)[C@@H]12 103095972 KDKWABUYLAYHFO-KYUXBDNTSA-N 428.569 5.126 30 1 IKEF CCCCCCCCCCCC[C@@H](C)CCCCCCCCC[C@@H](C)CCCCCC 169622756 NTKHGHVWYCVWQS-IOWSJCHKSA-N 436.853 12.051 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@]4(C)[C@H](CC[C@@]5(C)[C@@H]4CC[C@H]4O[C@]45C)[C@@]3(C)CC[C@]12C 255216966 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N#C[C@]1(Cc2ccc(F)cc2)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587568141 DBVFYXNQXUYDAS-DNRSQYFGSA-N 429.447 5.168 30 1 IKEF N#CC[C@]1(c2ccc(N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591662 GBQSZPCBVCLXFC-SHQCIBLASA-N 440.499 5.153 30 1 IKEF CCCCCCC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609250 NXPNIUZSEZRVDC-IGKIAQTJSA-N 432.516 6.315 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2cccc([N+](=O)[O-])c2)n1 587903153 XPTAFVGZJPEZTD-UHFFFAOYSA-N 431.835 5.374 30 1 IKEF COc1ccc2nc(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)cc(C(=O)O)c2c1 587906843 VGKCYFNDZQZIKY-UHFFFAOYSA-N 443.886 5.670 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Cl)cc2[nH]1 587962878 KHICIURJQLYZRO-LSIJGYGBSA-N 427.032 7.153 30 1 IKEF Cc1c(F)ccc2c1[C@@]1(NCC2)C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21 962093287 PKINPMJFDOMKEA-HHHXNRCGSA-N 446.953 5.002 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(/C=C/c1ccccc1)c1ccccc1O 963196419 WWVNYKUQGBZGHP-LSJTWANJSA-N 442.562 6.472 30 1 IKEF CCCCCCCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1 1772574042 YBVNGRXJDBHDPG-RUZDIDTESA-N 448.607 6.525 30 1 IKEF CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356854289 RNIWMCWDERIKJG-IJYAUVDPSA-N 432.626 5.505 30 1 IKEF COc1cc2nccc(Oc3ccc(N/C(S)=N/c4ccc(F)cc4)cc3)c2cc1OC 13610072 CHXXFDZXNXYYOB-UHFFFAOYSA-N 449.507 6.213 30 1 IKEF N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Br)c1 13704427 LHFZHYTYWZEPBR-UHFFFAOYSA-N 443.304 5.426 30 1 IKEF CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O 28358143 KNNHPJKYTMZLEP-SANMLTNESA-N 430.500 5.332 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc(OC)c1OC 28476136 KIGLBTOSAGYIAN-NTEUORMPSA-N 432.476 5.253 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C(C)(C)C(C)(C)O)C[C@@H](O)C[C@@H]1O 38791518 GCSPQHJHCMOZGJ-BVEREUMVSA-N 442.684 6.117 30 1 IKEF CCCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C 103103706 NUKGHEPOCXWWSS-ZWUUENLNSA-N 430.585 5.184 30 1 IKEF Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1N1CCc2nc(CS)ncc2C1 169710098 TVPDFYFGLHALNV-UHFFFAOYSA-N 432.593 5.153 30 1 IKEF C[Si](C)(C[C@@](C#N)(Cn1cncn1)c1cccc(Oc2ccccc2)c1)c1ccccc1 195874559 HHJVTNGDYYNNSO-AREMUKBSSA-N 438.607 5.148 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 257412696 FBGUGCFBJJKKCK-FYYZZLQKSA-N 428.569 5.126 30 1 IKEF endogenous,in-man Fc1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1C(F)(F)F 587098051 PWSMTTUWXWZEAV-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF N#Cc1cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)ccc1O 587187198 DSLSBUMMPOKHOB-UHFFFAOYSA-N 440.356 5.217 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C#N)c2ccccc2)N1 587733073 NNKYCBDOYNTBMW-NKNQFRNOSA-N 435.340 5.673 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765994 LSVQUTCCACLORT-PEBXRYMYSA-N 428.349 5.074 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2ccccc12 587887793 AJPNJELZXVSESY-UHFFFAOYSA-N 447.159 5.620 30 1 IKEF Cc1ccc(Nc2nc(Nc3ccc(C#N)cc3)cc(Oc3c(C)cc(C)cc3C)n2)cc1 653737430 WFOKNMOUEKXYSX-UHFFFAOYSA-N 435.531 6.861 30 1 IKEF CC[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@H](OC(C)=O)[C@@]4(C)C=C(C(C)=O)[C@@H](O)C[C@H]4[C@@]3(C)CC[C@H]12 2356645032 CIOKZTWWFZBCFL-SWOUIBDBSA-N 444.656 5.863 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@@]35C[C@@]12C)C(C)C 2356709035 MOKNPKQLTXZSJP-YTUUNGRGSA-N 440.756 8.415 30 1 IKEF C=CC[C@H](c1cn(C(=O)OCC)c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 28646654 AYWDLLQWPVCOID-HHHXNRCGSA-N 438.571 6.966 30 1 IKEF O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC(F)(F)F 43208481 QLZRAJAUJHVGPR-UHFFFAOYSA-N 443.265 5.029 30 1 IKEF CCCCCCCCCCCCCCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1 43705835 MTMGJQYOJUWBNL-UHFFFAOYSA-N 433.633 7.153 30 1 IKEF CCCCCCOc1ccc(CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 49073512 PEQKLHDJCVVOQP-UHFFFAOYSA-N 430.404 6.761 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 100829609 XTQQLVJPORCMAK-UGYPYATESA-N 430.585 5.206 30 1 IKEF endogenous,in-man C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C1O 102189268 SEHZNEFMBPPMQP-DWGAALIASA-N 444.612 5.915 30 1 IKEF CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 200795009 UKMCCFHULJHJNS-GBQACDLJSA-N 426.685 6.980 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 257384527 BEEARZYDKRRUMX-UGQLCFTFSA-N 440.756 8.581 30 1 IKEF endogenous,in-man C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1 586910154 MNIGYEBPKUZVHZ-QFIPXVFZSA-N 428.536 5.309 30 1 IKEF Cc1cc(Cl)ccc1C#Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587066514 DBHNMVLFELQSGQ-UHFFFAOYSA-N 429.623 5.586 30 1 IKEF CCCCCCCCCCCCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587100075 ZMKHPLQCDHWVLJ-UHFFFAOYSA-N 427.632 8.608 30 1 IKEF CCCCCCCc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587354575 NUIDJOBHXHZKHD-LMSSTIIKSA-N 446.562 7.319 30 1 IKEF CC(C)(C)OC(=O)N1CC[C@H]1c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N 587628526 UUQWTQJBLKLJDZ-ZDUSSCGKSA-N 433.352 5.759 30 1 IKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OC 587793401 DXCUXXZBWAEVMY-ASSNKEHSSA-N 434.349 5.348 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C(/C)C3CCCCC3)[nH]c2cc1Br 587966199 BGWSWURMKZXCRP-SDXDJHTJSA-N 447.461 8.048 30 1 IKEF CCOC(=O)[C@@]1([C@H](C#N)c2ccc(Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962664233 IQNXJFNBNRASNY-BVAGGSTKSA-N 430.935 5.218 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(Br)cc(C=O)c1 963204592 MISQKYAFXZQUTK-BJKOFHAPSA-N 431.333 5.474 30 1 IKEF O=C(/C=C/c1ccc(Br)s1)c1ccc(NS(=O)(=O)c2ccccc2)cc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c2ncnc(N)c21)CCC=C(C)CC[C@]1(C)C(C)=CC(=O)C[C@H]1C 2356809063 ANDHEARKPRENRH-QFQXNSOFSA-N 437.632 5.287 30 1 IKEF CC(=O)[C@]12O[C@@](C)(c3ccco3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 3644090 PDWGBWJIJZYLQQ-VYMFBCPLSA-N 438.564 5.337 30 1 IKEF biogenic O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(C#CC3(O)CCCCC3)ccc2N1 13532055 KDNLNRGFWZEMNV-UHFFFAOYSA-N 438.449 5.395 30 1 IKEF CCCCc1ncc(CNc2cc(N=[N+]=[N-])ccc2C(=O)O)n1Cc1ccc(C(=O)O)cc1 13801802 OUSOYKNKOOGMSZ-UHFFFAOYSA-N 448.483 5.224 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@@H]1O 29335899 PSWKLSOBPNHZSY-CTNCNORVSA-N 430.673 5.951 30 1 IKEF C(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1 36382786 NFNQLUCVNHDZMM-IVDRNJCZSA-N 429.567 6.855 30 1 IKEF Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCC#N)CC5)cc4)cc3)[nH]c12 45167591 BKUVODROEOZJNW-UHFFFAOYSA-N 435.575 5.237 30 1 IKEF CC[C@@H]1O[C@@]1(C)[C@H](O)[C@@H](C)/C=C(C)\C=C\C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 83923262 UXKOWSKTTJGCJD-VHVGEEDMSA-N 445.600 5.059 30 1 IKEF in-vitro CCCCCCn1cc(COc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)c(O)c2)nn1 84672173 PMVLKTJFBLUBFK-MDWZMJQESA-N 439.943 5.693 30 1 IKEF C=CCn1cc(CC(=O)NC2CCCCC2)c2cc(OCc3cccc(OC)c3)ccc21 84730469 MBQTZZWESGSTGX-UHFFFAOYSA-N 432.564 5.406 30 1 IKEF CCCCCCCCCCCC[C@@H](C)CC[C@H](C)CCCCCCC[C@@H](C)CCCC 102186672 FXPWKBBSKOIRTE-OJDZSJEKSA-N 436.853 11.907 30 1 IKEF CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2cccnc2)/C1=C(/O)OC(C)C 104076502 USGBEZTVTKMAFO-GJYNSDLRSA-N 436.939 5.889 30 1 IKEF CC/C(=N\Cc1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 169691768 RBPMGZUCUQQWMF-AFUMVMLFSA-N 430.455 5.193 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255249208 NVGWEOCSOMJZPE-IFBSVQQDSA-N 426.729 8.026 30 1 IKEF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(C#N)cc(Cl)c3[nH]1)N2 587031872 QDJRLRBJHKUWDI-FBWGLTFQSA-N 429.958 5.215 30 1 IKEF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc(C#N)cc(Cl)c2[nH]1 587082757 FPPSAECIGNKLCW-VOTSOKGWSA-N 442.737 6.118 30 1 IKEF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587122253 URONSJJQRIEFFF-UHFFFAOYSA-N 425.395 5.304 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ncco1)c1c(F)cccc1F 963192952 QXGHMZVASJOYRN-JYFHCDHNSA-N 427.454 5.368 30 1 IKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)c4ccc(OCC)cc4)[C@@H]2CC[C@]1(O)C3 1772651178 WKZWYXXQHYTHMS-OJEPFFBLSA-N 437.624 5.652 30 1 IKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OCC4(C)COC4)[C@@](C)(CC[C@@H]21)C3 1857535050 MKKNODUCOLIUJT-DPZKWCDVSA-N 445.644 5.762 30 1 IKEF COc1ccc([C@@H](C)C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2OC)cc1OC 1857754879 RLPLABWTLRGNGG-QGZVFWFLSA-N 430.504 5.183 30 1 IKEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@H](O)C1)N(CCc1ccc(O)cc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r)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188924 CXOGVWIYGNWLIB-BJMJYBSVSA-N 436.434 5.239 30 1 IKEF O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1 40876450 JXVMCKGGOBELNB-IFRROFPPSA-N 427.700 6.125 30 1 IKEF O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 49070671 INSWKKVJOFTBDV-IVCQMTBJSA-N 435.354 6.973 30 1 IKEF COc1ccc([C@@]23Cc4cc(C#N)ccc4[C@@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1 66136690 SWERHAOHGWQAID-IXCJQBJRSA-N 449.462 5.095 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCC[C@H](O)CCCC 86046326 DOWKETVLGQEPMI-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic CCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 98083211 MWTZWCWPHMASGX-HAMFKAGMSA-N 430.677 5.553 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CC2CCCCC2)[C@]13C(=O)O 169359111 UOSPDFYXOMWYMW-LNRGANCDSA-N 428.613 5.242 30 1 IKEF C=C(CC[C@H](C)C(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238734357 AIDAHBIRMBDMGU-FYZGFRRESA-N 442.728 8.206 30 1 IKEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(Cl)ccc3c2-c2ccc(F)cc2)c1 299861516 IIJJCYMWGUSOFD-UHFFFAOYSA-N 446.887 5.599 30 1 IKEF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2c(C(F)(F)F)cccc2[nH]1 587091716 NEGMRMYAODKACS-UHFFFAOYSA-N 429.242 5.604 30 1 IKEF Fc1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1C(F)(F)F 587097575 LFLMTWORJFKNJA-UHFFFAOYSA-N 443.116 6.049 30 1 IKEF N#Cc1cc2nc(-c3cc(Cl)cc(I)c3)[nH]c2cc1C(F)(F)F 587182319 HNKBPUVPGGMRPR-UHFFFAOYSA-N 447.585 5.378 30 1 IKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529889 RKOJEAVIVSTBHJ-LZXDAMGWSA-N 442.599 6.475 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Br)c(C#N)c2)N1 587681073 WCULHMHCUPIGJV-YPMLDQLKSA-N 438.138 5.020 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Br)c1F 587893606 ZCTLOQNGQNCKQP-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF Cc1cc(Br)cc2c1[C@@]1(CC2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188124 ACFAAJMSYZGALK-AZGAKELHSA-N 443.388 6.070 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@@H]3CC[C@]21C 2356344104 ZQLOAGFNRKBEAJ-JRGYYEGOSA-N 430.567 5.558 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@]3(O)C(=O)[C@]4(C)CC[C@@H](O)C[C@]45O[C@H]5[C@H]3CC[C@]12C 2356377897 ORJCVBFQWXNRJY-ALUPDPJESA-N 446.672 5.140 30 1 IKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C)C(C)C 2356493946 LVXJNUXICMTKGS-HFXBDRRJSA-N 426.685 6.932 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC=C(C)CCC=C(C)CCC=C(C)C 2356496126 QBTSBTDUYWYFAJ-NODMTMHWSA-N 426.729 8.955 30 1 IKEF CC1=C2C=C[C@]3(C)C(=CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)C1=O 2356593482 LOQUYCNWTOCMPN-NYVRRYNISA-N 448.603 5.991 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C(C)C 2356648587 IULLRLIZPZAIAB-MNTCVBCLSA-N 428.701 7.204 30 1 IKEF CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CC)O1 2356672348 GTTKIJYSZBIQBX-WENCNXQZSA-N 444.549 7.086 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@H]1CC3)[C@@H](C)OC 2356699811 JXSXNLFBDRMAEX-ZOCMSZPQSA-N 440.668 6.711 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H](C(C)=CCCC(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356784247 NUJQBRDVEPPTHP-HABVLOGBSA-N 440.712 8.595 30 1 IKEF O=S(=O)(c1cc(/C(O)=N/c2cccc(Cl)c2)ccc1F)N1CCCc2ccccc21 34858106 AIIUUHWCOPZWMZ-UHFFFAOYSA-N 444.915 5.257 30 1 IKEF CC(C)CC[C@H]1O[C@@H](O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC(=O)[C@@H]3[C@@H]1C 39013066 LTBDUCFISYPQDN-JCBXLYSMSA-N 428.613 5.083 30 1 IKEF CCCCCCCCCCCCCCCC/N=C(\S)NCc1ccc(O)c(OC)c1 43278588 HBHJIMAHPTVPNC-UHFFFAOYSA-N 436.706 7.258 30 1 IKEF CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@@]1(C)OC2=O 49757041 AJMOTYVQXGVOQB-AREMUKBSSA-N 442.552 6.029 30 1 IKEF C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21 84690887 SWYOPXPTFMOLET-UHFFFAOYSA-N 427.386 5.217 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2C1 85913192 IFVLEXPVJXHCAY-WLXMVGNFSA-N 440.712 7.348 30 1 IKEF endogenous,in-man C=C1CCC(C)(C)[C@@H]2C[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H]12 85950327 WZNULLZQWFAQJO-SBFSIDPASA-N 426.729 8.025 30 1 IKEF biogenic CCCCCCCCCCCC(=O)O[C@@H]1Cc2c(ccc3ccc(=O)oc23)OC1(C)C 85997667 IAUHMBNDLXLFPX-JOCHJYFZSA-N 428.569 6.339 30 1 IKEF biogenic O=C(C[n+]1ccn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc2ccccc2c1 96910404 ZDBXLVBJUFQDBJ-UHFFFAOYSA-N 443.526 6.273 30 1 IKEF N#Cc1ccc(-c2cnc3cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nn23)cc1 114037432 SIJYECHRSBRGNR-UHFFFAOYSA-N 441.538 5.940 30 1 IKEF Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC1CCCC1 150304697 ORJHCFXMDMUHES-UHFFFAOYSA-N 448.542 5.032 30 1 IKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@H](C)CCCCCC 169622759 NTKHGHVWYCVWQS-JSOSNVBQSA-N 436.853 12.051 30 1 IKEF CCCCCC/C=C/CC/C=C\CC/C=C\CCCCCCCC[C@H](O)CCCCC 238789114 MUAHZXPDULBMSN-JPUGSAAFSA-N 432.777 10.248 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255256798 OVNLBUJGQPXGOJ-UNFHKAPWSA-N 438.696 6.980 30 1 IKEF CCCCCCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1 261159939 QRCQCCOZNYPESM-UHFFFAOYSA-N 448.357 6.139 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CCC=C(C)CC[C@@H](O)C(C)=CC[C@H]12 263638546 VRGWBRLULZUWAJ-PGTSUSQTSA-N 444.612 5.757 30 1 IKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(F)cc2)cc1 299857426 CVNRSROSKKWOEV-XMMPIXPASA-N 433.523 5.660 30 1 IKEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)nc2c1 587021399 MLYQWVDGKIPOGQ-UHFFFAOYSA-N 428.908 6.017 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(C(F)(F)F)cc2)N1 587717408 WYZXXRJDQJDNCF-VOJFVSQTSA-N 427.239 5.298 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(Cl)c1F 587894408 ILODYVXDYSYZIL-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(NC(=O)c2ccccc2)c1 587901221 WDZARPOLIMTLQK-UHFFFAOYSA-N 440.724 5.763 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(Cl)c1Cl 587917804 QXTNFQZTUUFXEZ-UHFFFAOYSA-N 437.491 5.660 30 1 IKEF CC(C)C[C@]1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c2c(F)cccc2C[C@H]2CCCN21 963097516 FSEFWKKAZTWJCS-LXFBAYGMSA-N 449.419 5.435 30 1 IKEF O=C1CCC[C@]2(/C1=C\Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1C[C@H]1CCCN12 963103703 NYKHSSXIJYWEGX-UCPQPAQLSA-N 445.365 6.097 30 1 IKEF Cc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc(C)c1Br 963190281 DVODDZXEMGETIR-UKILVPOCSA-N 431.377 6.278 30 1 IKEF CCCCCCC[C@@H](O)CC/C=C\CCCCC(=O)n1nc(O)c2ccccc2c1=O 1857629765 ZZOLZENEADEMLL-DASIIQCKSA-N 428.573 5.361 30 1 IKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356411134 XOTNBTWLMWQADF-DZVUWMEYSA-N 445.600 5.059 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(CC)CC 2356459614 SMGIMHIHYQTCCH-YJSQRPAZSA-N 428.745 8.415 30 1 IKEF C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356509518 RYNZZIZOPJXCQG-OXWKEBANSA-N 444.744 7.626 30 1 IKEF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3CC=C(C(=O)O)[C@H](C=O)[C@@]3(C)CC[C@H]12 2356627231 AYHRXZJQXUDDKY-GTNHJENVSA-N 444.612 5.425 30 1 IKEF CC(=O)O[C@]1(C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)C=C(C)c1ccc(C)c(O)c1 2356731911 LBBHXWDHGUVPKQ-KFKVSSQRSA-N 442.596 5.208 30 1 IKEF CC(=CCCC1=CC(=O)[C@H](c2ccoc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c3ccc(Cl)cc3)N1[C@H]2c1ccc(Cl)cc1 45300328 SRSFGPZBSGXSOO-FQEVSTJZSA-N 439.346 5.314 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1OC)O2 59777409 HBGUTBHLNQISCQ-HJPURHCSSA-N 438.520 5.610 30 1 IKEF biogenic CC1(C)CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 238771730 STHRNDDZYFUIDO-XOEGDGRGSA-N 440.712 7.348 30 1 IKEF Fc1ccc(-c2ccccc2-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587145113 ICJGETGEQJMHEH-UHFFFAOYSA-N 442.309 7.213 30 1 IKEF N#CC[C@]1(c2c[nH]c3cccc(Cl)c23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327942 IMQCINLVGSTTIM-UKILVPOCSA-N 446.865 5.834 30 1 IKEF CCCCCCCCC1(CCCCCCCC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962618028 DUILLBAWICFXLF-DEOSSOPVSA-N 445.732 8.277 30 1 IKEF COc1ccc(/C=C/C(=O)/C=C/c2cc3ccccc3nc2Oc2ccccc2)cc1OC 1857761221 PCKGHNOMEUOZEJ-GEUXYWKZSA-N 437.495 6.340 30 1 IKEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356391703 ZVWYBBDTSJOAHD-YYIPXHHSSA-N 426.597 5.101 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356437597 ZGVRWNYCQXZLTR-INTJLUCXSA-N 432.689 5.720 30 1 IKEF CC(C)[C@](O)(CO)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356440769 PSEDMQVSQOXMMD-ANAHWVFGSA-N 428.657 5.706 30 1 IKEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1Cc1c(C)ccc2c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c5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 40487306 RAJROTVPMYRCLU-JSEYAMQTSA-N 438.615 6.038 30 1 IKEF CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2CC(C)C)c1 85630054 GOCRPYGGHSIYES-CMDGGOBGSA-N 438.608 6.556 30 1 IKEF biogenic,in-vitro COCc1ccccc1[C@@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1 96176707 HNHZTZCNOAVGHH-RUZDIDTESA-N 445.515 5.608 30 1 IKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[S@@](=O)C[C@@H]1O 102193313 WOGXXUYWQKFSGA-HBOBPDLOSA-N 434.686 5.312 30 1 IKEF CCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3 102972177 KSZVQBUKIPFSOO-UHFFFAOYSA-O 434.556 5.696 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587718088 HRHIKYSSMMFUIT-VOJFVSQTSA-N 443.238 5.178 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(ccn2Cc2ccccc2)c1 587884097 CXOQNRKSVIVFTK-UHFFFAOYSA-N 447.365 5.707 30 1 IKEF COc1ccccc1-c1ccc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963188457 ASQHVZDSVQPVHW-IGYGKHONSA-N 444.578 6.749 30 1 IKEF CCCCCCCCCCCCCCCCc1nc(OC2CCC2)nc(N2CCC2)c1O 1772616594 AANYXHYQUFKRAS-UHFFFAOYSA-N 445.692 7.347 30 1 IKEF COc1cc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)cc1OC 1857772536 UDKZICZGKAVUJL-SQIWNDBBSA-N 440.499 5.323 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356501461 BIADSXOKHZFLSN-LRTTUBAJSA-N 428.745 8.869 30 1 IKEF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356759896 HZOTXNIDOKRKQY-OVRFQXLTSA-N 440.672 5.146 30 1 IKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)SCC)[C@@H]1C#Cc1ccccc1 26576666 LTYFMANTRJNYFG-MUTZGBHFSA-N 431.557 5.626 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@H](O)C[C@H]1CO 38791883 ORSCSDHDFAIZJY-YOQPZTCMSA-N 426.641 5.176 30 1 IKEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(O)[C@@]3(C)CC[C@H]([C@@H]4CO4)[C@@H]3CC[C@]21C 38906707 FXADPHPUTINKDJ-FCOPRPPNSA-N 428.701 6.992 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCC 86050739 UQSRQSQPEYAPQO-WUFINQPMSA-N 426.770 9.110 30 1 IKEF endogenous,in-man CCC/C(=N\OCc1ccc(-c2ccc(F)cc2)cc1)[C@H]1C(=O)CC(C)(C)[C@@H](C#N)C1=O 101784030 QRVDHQOKZPXAJH-YZCHFFAQSA-N 434.511 5.489 30 1 IKEF CC[C@@H](O/N=C/c1ccccc1/C(=N\OC)c1nccn1C)c1ccc(Cl)c(Cl)c1 103194365 MMNLREPTEYSJGN-CWBBEAETSA-N 445.350 5.628 30 1 IKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2Br)/C1=C(\O)OC(C)C 103992682 SJKSINPHQSMILW-AZZGVMCLSA-N 432.358 5.845 30 1 IKEF CCC[C@H]1C(C(=O)SCCc2ccccc2)=C(C)N=C(c2ccccc2)[C@H]1C(=O)OCC 169721258 ZWJCPSWEKHXRBU-UPVQGACJSA-N 449.616 5.861 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CC)[C@@H]1O 194878595 UAWFORFCJKVYBB-GQFLANBESA-N 444.700 6.341 30 1 IKEF Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C\c3ccc(C#N)cc3)CC2)CC1 206763141 ZKGMBMNHWIQGFC-GDNBJRDFSA-N 427.592 5.187 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 255202156 CISYXFSTZZQVIH-NIYAVATFSA-N 442.728 7.306 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@@H]3O 255258129 PCIZFQVDNDHRPP-VROIPSKSSA-N 428.657 5.657 30 1 IKEF N#Cc1cccc2nc(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)[nH]c12 586884066 PFCKWZYXGBCBFK-UHFFFAOYSA-N 439.474 6.773 30 1 IKEF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1C 587626030 PRRPMMMBOXTNOY-UHFFFAOYSA-N 435.314 6.991 30 1 IKEF O=C(c1c(-c2cccs2)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)C(F)(F)C(F)(F)F 587645186 KPEKSXGFLGALCO-UHFFFAOYSA-N 440.296 5.820 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587708689 ZCZDMHUBQHZIFO-ZRNGKTOUSA-N 441.127 5.252 30 1 IKEF C[C@@](O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857616240 FTIMHMVDRMTCDM-QGZVFWFLSA-N 448.388 5.078 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]([C@H](C)CC)C(C)(C)CC[C@@]32C)[C@]1(C)CCC(=O)O 2356411156 XRMAXWTVSHRVBY-RCYJUVEKSA-N 428.701 8.285 30 1 IKEF CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12 2356420137 PUXNXCHXYGADQM-MWYBUSPLSA-N 430.585 5.177 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)(C)O 2356447058 KKSCKZFKHNHGEO-PSLZEWIESA-N 442.728 7.140 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=CC[C@@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356576027 KUJJMZAMJWXAJU-PLCKOQRTSA-N 438.656 5.271 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1C[C@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356598723 ZBIUJNBNGDFYLA-KRHDEZFSSA-N 440.668 5.993 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(Cl)cc1-c1ccc(Cl)cc1)c1ccc(C#N)cc1 13559157 VFAFFWBKJDMJKB-VWLOTQADSA-N 448.353 6.572 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@H](C)[C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 27108575 QPTWRYOQVNBAPE-JNIOVCROSA-N 430.673 5.951 30 1 IKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1cccs1 82230944 HOTHEHTWFASWHV-VELMAGOBSA-N 443.565 5.077 30 1 IKEF CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCC 85894684 MCNHEEYFWXJRCA-CLJLJLNGSA-N 441.741 7.056 30 1 IKEF biogenic CCCCCCCC(=O)NC(NC(=O)CCCCCCC)c1ccc(N(CC)CC)cc1 95575918 LBECOWQHZRITHJ-UHFFFAOYSA-N 445.692 6.485 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 103993342 APSBQDJZNMVUPP-ZEZKVYLTSA-N 445.943 5.856 30 1 IKEF CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)/C(C)=C\C[C@H]12 169290544 VRGWBRLULZUWAJ-JKSLXBOESA-N 444.612 5.757 30 1 IKEF C[C@@]12CCC(=O)C(Sc3ccc([N+](=O)[O-])cc3)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253683759 IGCYFQGHDYXXLF-UXSJRDHYSA-N 439.577 6.116 30 1 IKEF N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 299834239 LAEGLQDMXAXATQ-CZIWCDLHSA-N 437.849 5.742 30 1 IKEF O=C1CCCCCCCCCCC(=NOC(=O)COc2cccc(Cl)c2)CCCO1 472780632 JKWRBSJFGNHITP-UHFFFAOYSA-N 437.964 5.856 30 1 IKEF C=CC[C@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587362951 NGXAQATWAMGECJ-HKUYNNGSSA-N 441.483 5.546 30 1 IKEF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccc(C#N)cc1 587626946 ZZLSVDARMAGJNB-UHFFFAOYSA-N 440.299 5.095 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Cl)ccc([N+](=O)[O-])c1Cl 587875669 ZGHQJQKTHCIZLS-UHFFFAOYSA-N 446.117 5.113 30 1 IKEF O=C(C[C@]1(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)F 963117871 ZLYQUBRLUOFNQT-XLIONFOSSA-N 445.378 5.630 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1cccc(C#N)c1)c1ccc(C2OCCO2)s1 963230828 AYQULHQNVLKEJC-WINIVTDRSA-N 444.600 5.614 30 1 IKEF CCCCCCCCn1ccc2cc(OCCCN3CCC4(CC3)OCCCO4)ccc21 1857631322 BJSAFDZUCCQTAH-UHFFFAOYSA-N 442.644 6.000 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356285399 IVRKNAACXHGMPI-CWSSZXKSSA-N 426.729 8.025 30 1 IKEF C=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C1C(=O)O[C@H](C=C(C)C)[C@H]1OC(C)=O 2356444449 VSUAUQMIDRMCCY-RPWUZVMVSA-N 444.568 5.308 30 1 IKEF C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)c[nH]1 2356585360 NCHIBUNXTRMMQJ-MCCWGMRVSA-N 449.679 7.207 30 1 IKEF CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C 2356640550 GWBCZBYZTOXJFQ-SJPODNHUSA-N 426.685 6.980 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCCSC)C1=O 2356796063 MTMZQPWKOHTIQB-ODQPLOLNSA-N 431.642 5.366 30 1 IKEF O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O 254010882 VSGHAONSTHREHE-UHFFFAOYSA-N 440.253 5.263 30 3 IKEF C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O 13819847 LVEVTMWLRZZDCH-RTWAWAEBSA-N 432.695 7.717 30 1 IKEF CCCCCC/C=C/c1ccc([C@@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1 17655173 CHNHQVSLPQQBAJ-RNCPEDKDSA-N 445.622 7.721 30 1 IKEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(C(F)(F)F)cc3)C2)c1 29390529 PNDYVSXOBJDAPK-FQEVSTJZSA-N 444.501 5.043 30 1 IKEF CCCCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 43938815 GUYFDSBLENFVRE-AUSIDOKSSA-N 439.616 6.097 30 1 IKEF CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C 85554375 LLWMPGSQZXZZAE-SUANYXMESA-N 426.597 5.147 30 1 IKEF O=C1C=CC(=O)C2=C1CCc1ccc(cc1)Oc1cc(ccc1O)CCc1cccc(c1)O2 86028257 RZDIKGWHRSOWGG-UHFFFAOYSA-N 438.479 5.257 30 1 IKEF biogenic Cn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21 101182497 OTRPSWLBRPYFGX-SZPZYZBQSA-N 437.591 5.380 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CC(C)(C)C)[C@@]13C(=O)O 101499867 NSIPDSLYJASLBA-YNUYGKRYSA-N 444.612 5.281 30 1 IKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CCC/C=N/C(=O)OC)oc1=O 169718389 YAAIKRVUBOVUOG-DXGIAYHNSA-N 431.529 5.722 30 1 IKEF C[C@]1(c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C=C(c2ccccc2F)NO1 587158315 WIVLRGWQGJZPAN-QGZVFWFLSA-N 431.311 5.531 30 1 IKEF C[C@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587187844 LWHYZCUPKAWQKZ-CQSZACIVSA-N 436.924 5.311 30 1 IKEF N#CC[C@]1(c2sccc2-n2cccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378480 VPSPDNLWYNEREH-RDGATRHJSA-N 444.487 5.552 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587734193 QWJUMFDKYVNXEX-IZHWHUGBSA-N 435.340 5.925 30 1 IKEF COc1ccc(Cl)cc1C#CC1=S=C(c2ccc(-c3ccc(C=O)s3)s2)C=C1 587920297 CKJRISXJYHRUQR-UHFFFAOYSA-N 440.998 5.999 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c[nH]c(=N)[nH]c-2n1 587958139 AVAVTOXARSOFFK-MDZDMXLPSA-N 427.681 7.467 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccnc(N)c2[nH]1 587958275 DMJVHALALQQYMM-KTKRTIGZSA-N 426.693 8.290 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(O)cc2[nH]1 587962996 ZLDITPIKQQPRFC-KTKRTIGZSA-N 426.689 9.019 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C=O)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 2356307748 PGGIMLIQOHYFIS-IOWLJQDOSA-N 440.712 7.658 30 1 IKEF CC(C)[C@@H](C)C=C[C@H](CO)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356507143 PQHICFDZAGYAMN-DXTNXMSBSA-N 428.657 5.562 30 1 IKEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c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c1ccccc1)C1SCCCS1)CCc1ccccc1 13821813 ISOFQCCVDUYCTD-VWLOTQADSA-N 425.663 5.029 30 1 IKEF CC1(C)CC=C(c2ccc(C(F)(F)F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 27648652 IJTAKWJCOFQAIB-UHFFFAOYSA-N 446.468 6.916 30 1 IKEF COc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2C)cc1 28712307 MXRYRRLEERUYRK-TUPHSRJVSA-N 437.956 6.870 30 1 IKEF CC[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 38968816 SKWUTEXGCRQZDM-JCXWHIIBSA-N 428.701 7.348 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)cc1O 44093825 PMBYXJDXDWLFMI-KTKRTIGZSA-N 433.633 6.500 30 1 IKEF Cc1ccc(CS(=O)(=O)/C(=C/c2cc(C)cc(C)c2)C(=O)c2ccc(Cl)cc2)cc1 64503733 JYIOKONPTTXQJI-BUVRLJJBSA-N 438.976 6.104 30 1 IKEF CCCCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 72112338 WOLZPRKZWNBGPX-UHFFFAOYSA-N 431.688 8.114 30 1 IKEF C=CCN(CC=C)c1nc(NC[C@@H](C)c2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067140 HFZNPOUNMZXFPW-LJQANCHMSA-N 431.540 5.067 30 1 IKEF O=C(O)CCC/C=C/C[C@H]1[C@H](COCc2ccccc2)[C@H]2C[C@@]1(C#Cc1ccccc1)CO2 101155743 HNDGLXBLNRTVHT-MUBOYLPFSA-N 444.571 5.477 30 1 IKEF CCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC 103233683 KPPFJIMBWFHXEP-UHFFFAOYSA-N 440.845 8.591 30 1 IKEF CC(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255246590 NLHKXQQHNGNPBK-WNYKNMHVSA-N 438.696 7.412 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255286745 ZDHPWKIVIBJYNM-HWHVOCIYSA-N 440.712 7.514 30 1 IKEF CC[C@H](/C=C\[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257554554 UKMCCFHULJHJNS-JQYYGZCQSA-N 426.685 6.980 30 1 IKEF endogenous,in-man O=C(c1ccccc1)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587089851 CWCVFVCGFOMPQH-UHFFFAOYSA-N 440.265 5.719 30 1 IKEF CCCCCCCc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1 587366186 UDXLCUMIXBEGBA-UHFFFAOYSA-N 449.594 8.837 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587694202 PBILDOXAQBLZQI-MLCYQJTMSA-N 445.159 6.083 30 1 IKEF Cc1cc(Br)cc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1O 963187705 JCWXYJMZUSBHRD-NOZRDPDXSA-N 447.376 5.850 30 1 IKEF CC(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]21C 2356595511 JTWWGTAUNWXXCI-PDDVRLPRSA-N 440.712 7.204 30 1 IKEF CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 8101105 TXHUMRBWIWWBGW-RRUDZPKISA-N 440.668 7.691 30 1 IKEF N#C[C@@H](c1cccc(Cl)c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729161 FYZXXCWVPPJHHN-SANMLTNESA-N 443.978 5.271 30 1 IKEF CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCCc1ccc(O)c(O)c1 66074192 HKMZFMPFCKAGBJ-SDNWHVSQSA-N 431.617 5.973 30 1 IKEF C=CCOc1ccc([C@H]2N[C@@H](c3ccc(OCC=C)cc3)[C@H]3CCC[C@@H]2C3=NOC)cc1 71330073 YZTRRYCEIWZQDD-FATVKVNYSA-N 432.564 5.621 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CON=C2CCCCC2)[C@@]13C(=O)O 195381427 LPFKXVDHQZIGLS-HCSUJWMISA-N 427.585 5.248 30 1 IKEF CSc1ccc(/C(=N\OCCCN2CCC(C)CC2)c2cccc3ccccc23)cc1 299826195 YBZIVKODBLXRDA-BYYHNAKLSA-N 432.633 6.453 30 1 IKEF CC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2cccc(C#N)c2)cc1 299869085 TZUKDINHFMZNFC-RZDMPUFOSA-N 437.587 5.735 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(-c2ccccc2)n2ccccc12 587889605 PAGDLUOJOSSOON-UHFFFAOYSA-N 434.326 5.019 30 1 IKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)COC(=O)[C@@H]2[C@H](C)CC[C@H]2C(C)=O)C1 2356507466 BACJZVCXASSNGU-VMKKCOKRSA-N 440.668 6.916 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356538783 QDSGYUVUAVGSTH-YGOMRKGMSA-N 442.684 6.383 30 1 IKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)CC[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C 2356771364 WFXLZPBOMKBMSB-GVRFSSRKSA-N 431.664 6.857 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](OC)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356853273 REZSTVIVCXEZAB-DBBNOTBDSA-N 440.756 8.845 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(CC)CC 49694472 RULBTJJFNNFYLD-UHFFFAOYSA-O 436.638 7.088 30 1 IKEF Cc1n([C@@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(F)cc1 95588333 ZMYRHFJUDZVWJQ-MHZLTWQESA-N 425.483 5.490 30 1 IKEF Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4cc(C)ccc4nc3Cl)c2C#N)cc1 103277042 WOUOMPHPQLSZIW-UHFFFAOYSA-N 441.947 6.044 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 299804933 RXVIHDNLTKWAIL-JCQVGZABSA-N 431.661 5.800 30 1 IKEF CC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(C#N)cc2)cc1 299866150 OMMUYXGWBBRTTA-RZDMPUFOSA-N 437.587 5.735 30 1 IKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2ccccc2[nH]1 586979420 ZIYHLMRFHQLASJ-UHFFFAOYSA-N 425.717 6.092 30 1 IKEF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)s1 587626502 VTMUGXBBMSTXNF-UHFFFAOYSA-N 427.316 6.744 30 1 IKEF C=CCOc1cc(Cl)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587696867 UOFOBTHPWVLPPC-GIPWTMENSA-N 440.740 5.439 30 1 IKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1F 1857591221 DWTPLBSTTUBWET-UHFFFAOYSA-N 441.591 5.846 30 1 IKEF C=C(CCNC(=O)CCC=CC[C@H](CCCCCCC)OC)[C@@]12O[C@@H]1CC=C(C)C2=O 2356387240 MNBBBIJBVPWYSD-PPJWLVRDSA-N 431.617 5.208 30 1 IKEF CCCCCCCCCCCCC[C@@H](CC=CCCC(=O)N[C@H](CO)COC)OC 2356734908 GSYGVFBYRIDTHY-RPWUZVMVSA-N 427.670 5.553 30 1 IKEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4055321 WPRRNVVHPQQVLE-UPVQGACJSA-N 429.907 5.129 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4cccnc4)[nH]n3)ccc2Cl)c1 72110844 AVNBRYDGABAMIV-UHFFFAOYSA-N 437.286 6.021 30 1 IKEF C[C@@H]1CCc2ccccc2N1/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1 72180190 NAYNXFVCZCFGTF-DBDXMPDSSA-N 429.520 5.565 30 1 IKEF CCCCCC/C=C/CCCCCCCCCCCCCCCCCCCCCCC 85831420 FLBGBXJBPLNKOK-FYWRMAATSA-N 434.837 12.115 30 1 IKEF CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118935816 ICFXJOAKQGDRCT-FMPVSYCDSA-N 428.701 7.204 30 1 IKEF in-man CCCCCCCCNC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@@]4(C)[C@@H]3CC[C@@]12C 169369858 XSKSYGFCCOCDBL-HNJAUKLMSA-N 442.688 5.719 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)O 169621884 VTRDVUCVCDPGAI-CQJMVLFOSA-N 426.726 8.382 30 1 IKEF CC[C@@H](/N=C(\Nc1ccc(-c2ccccc2)cc1)Nc1ccc(C#N)cc1O)c1ccccc1 206880182 QBPDZXGCPWJHFW-AREMUKBSSA-N 446.554 6.962 30 1 IKEF CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1C[C@H](O)[C@@H]2[C@@]34CC=C5C[C@@H](O)CC[C@]5(C)[C@@]3(CC[C@]12C)O4 257440555 HXIUWYSJPGHECU-DTSHAGNASA-N 428.657 5.657 30 1 IKEF endogenous,in-man CC(=O)NC[C@]1(C)CCC[C@]2(C)c3cc(/N=C/c4cccc(O)c4)c(C(C)C)cc3CC[C@H]21 299836559 NKLSOPSTUJYVPY-NYJORDPSSA-N 446.635 6.413 30 1 IKEF C=CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)CCC(=O)O)[C@@]2(C)CC[C@@H](O)C[C@H]12 299847711 BYQIIBTUGRCOBV-UDHSBZAGSA-N 432.645 5.280 30 1 IKEF C[C@H](Nc1ncnc2[nH]cnc12)c1c(C#N)c2ccc(Cl)cc2n1-c1cccc(F)c1 473235194 RBTKAADSJWVDAL-LBPRGKRZSA-N 431.862 5.134 30 1 IKEF C=CCc1cccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587220141 QCFQBIACWAVGRE-NRFANRHFSA-N 449.551 5.381 30 1 IKEF N#CC[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326482 CBQUWQRXBKJHBT-JTHBVZDNSA-N 441.380 5.718 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522094 DNALTRNHALDCBW-NAKRPHOHSA-N 431.576 6.307 30 1 IKEF CC(=O)c1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2c1 587965646 VDRIDAYVXRHSKN-UZOVGKRBSA-N 434.624 6.702 30 1 IKEF CN1C(=O)C[C@@H]2CN[C@H](c3c(F)cc(C(F)(F)F)cc3C(F)(F)F)c3cccc1c32 963019912 FRWLQBYGXDKWKF-LZVRBXCZSA-N 432.339 5.006 30 1 IKEF Cc1cc(C)cc(CC[C@@]2(C3CCCC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963199817 ZDZVWTLIEORDKO-ROJLCIKYSA-N 448.654 7.445 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 32790546 IPOLTUVFXFHAHI-OTOIZHKDSA-O 426.662 6.117 30 1 IKEF endogenous,in-man CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl 36178262 VEAJEWXYGKUGPH-UHFFFAOYSA-N 426.321 5.390 30 1 IKEF CC1=C(C)C(=O)C([C@H](CCCCCC(=O)O)c2ccc(Br)cc2)=C(C)C1=O 38153660 BRIUQCFHCYSKNT-GOSISDBHSA-N 433.342 5.373 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CC)c1C 38155583 RANADZCOZSISPT-UHFFFAOYSA-N 447.704 8.196 30 1 IKEF CC(C)=C[C@H](O)C/C(C)=C/CC/C(C)=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O 40861727 OZNBGGKJHMIWEF-IPSCUTEFSA-N 426.597 6.244 30 1 IKEF CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 59200541 LTVDFSLWFKLJDQ-KERYWQKISA-N 446.716 7.761 30 1 IKEF in-man CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)=O)c1 85625142 SURFTFCIJBOUDV-OUZREKFBSA-N 444.612 6.061 30 1 IKEF biogenic,in-vitro CC(C)C1=CC2=CC=C3C(C)(C)C[C@@H](OC(=O)c4ccc(O)cc4)C[C@]3(C)C2=C(O)C1=O 85967755 SYLIIAGUDJOQLG-WINIVTDRSA-N 434.532 5.588 30 1 IKEF biogenic,in-vitro N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs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l)[S@@](=O)c1ccccc1 299809842 QWMGYYFZIHRGPX-FWFITXCBSA-N 443.008 5.216 30 1 IKEF C=CC[C@@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587362952 NGXAQATWAMGECJ-IEBWSBKVSA-N 441.483 5.546 30 1 IKEF CC(C)(C)OC(=O)Nc1c(CCCC=O)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625270 FFKFYCKPYIRADW-UHFFFAOYSA-N 438.368 6.074 30 1 IKEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2nccs2)C2=C(CCCC2=O)N1 1857608477 AYFSVKCQXIPNBT-SFHVURJKSA-N 434.348 5.057 30 1 IKEF CCCCCCCC(=O)Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1 1857646618 XQYTWBGQEAHOPE-FQEVSTJZSA-N 426.509 5.687 30 1 IKEF C=C(C)[C@H]1CC=C(C)CCCC2=C(C1)O[C@@]1(CCCC(C)=CC[C@@H](C(=C)C)CC1=O)CC2 1857742344 DMKVPFLNEBAOOV-DURBRWELSA-N 436.680 8.564 30 1 IKEF CCCCCCC[C@H](CCC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)cc1 2356584262 ZBVJAUGTYZFBQE-GGAORHGYSA-N 426.601 6.531 30 1 IKEF C=C1C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CCO 2356599602 GIQOHSBJFWWSAH-ZHCAPYCWSA-N 440.580 5.404 30 1 IKEF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356662488 RYMHLKHGLSCOPD-KYNCQKTOSA-N 428.657 5.561 30 1 IKEF COc1ccc(-c2ccc3cc(C(=O)NO)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 34852068 QLUZYUVPNBWFJT-UHFFFAOYSA-N 427.544 6.102 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl 40954987 VJWBEFLBEDJGIV-QVKFZJNVSA-N 442.342 5.528 30 1 IKEF N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F 66073679 CIRQREHSLLSRKH-OCKHKDLRSA-N 440.402 5.846 30 1 IKEF CCCCCCCCCC(=O)O[C@@]1(C)C(=O)C=C2C=C(CCCCCCC)OC=C2C1=O 85835615 ZCUXUVQISKVJGB-MHZLTWQESA-N 444.612 6.666 30 1 IKEF biogenic CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N(C)C)cc3)C2=O)cc1 100842194 ACQPTINNLFSDRI-VOOVRURASA-N 428.580 5.071 30 1 IKEF CC[C@@H](C)NC(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 105185199 BHLDASUGMBCYPQ-FBXRNIIYSA-N 431.584 5.026 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2[C@H]1CC[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118917513 QUGZOXCXHGEACS-BLLVYBCKSA-N 436.592 5.187 30 1 IKEF CCCCCCCCCCCCc1cccc(CCCCCCCCCCCC)[n+]1C 473090143 MZWWWRMFMJEPIK-UHFFFAOYSA-N 430.785 9.438 30 1 IKEF C[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199570 IXEOCVSHCRFZPT-INIZCTEOSA-N 447.498 5.248 30 1 IKEF N#C[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542717 JCCAGWKMSMYLMC-JSVDNDDVSA-N 426.255 5.337 30 1 IKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)F 587645543 YNJQJYYPQDZVAZ-UHFFFAOYSA-N 426.166 5.111 30 1 IKEF CCCCCCCCCCCCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812672 KHKQTNOOFNNBMW-CYFREDJKSA-N 440.485 8.039 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C/c3ccco3)cc(C(=O)O)c2c1 587908700 HACZFLYKWMHJOH-CMDGGOBGSA-N 429.859 5.758 30 1 IKEF O=C(/C=C/c1nccn1-c1cccc(Cl)c1)/C=C/c1nccn1-c1cccc(Cl)c1 1857650989 HWPCDEQMRDVHTN-FIFLTTCUSA-N 435.314 5.661 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356625826 ASVPJZYKMFULLZ-NWAFJSDCSA-N 430.673 5.498 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801293 OPEDKDZTBILGTO-HUJHSEDCSA-N 430.677 5.601 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)CNCc1ccc(NC(C)=O)cc1 49762201 XRUUHCKHTFENGM-UHFFFAOYSA-N 445.692 6.332 30 1 IKEF CC(C)N1CCN=C1/N=C(/Nc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 72118590 MKDPJGDXFXGDOH-UHFFFAOYSA-N 448.442 5.400 30 1 IKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)C1 82158613 SQTTWXBIHLRBAF-UXHICEINSA-N 439.563 5.278 30 1 IKEF CCCCCC/C=C\CCC[C@@H]1CC[C@@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)C1 85505948 JXFMSYQRXUUOOG-KHAPNDGLSA-N 438.696 8.703 30 1 IKEF biogenic,in-vitro CC(C)C1=CC2=CC=C3C(C)(C)C[C@H](OC(=O)c4ccc(O)cc4)C[C@]3(C)C2=C(O)C1=O 85967749 SYLIIAGUDJOQLG-PPHZAIPVSA-N 434.532 5.588 30 1 IKEF biogenic C=C[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 86050591 KHTIDRXPXMOVDL-LZGFQUKRSA-N 436.603 5.648 30 1 IKEF biogenic Fc1cccc([C@H]2N[C@@H](c3cccc(F)c3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)c1 102042522 RARMFLMCRQIWII-ASDGIDEWSA-N 432.514 6.340 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@H]1CC3 261499014 WWTBBRMTEFBUND-VWWIEBEUSA-N 428.701 7.348 30 1 IKEF endogenous,in-man FC(F)(F)c1c(Br)ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902431 ZMZBCLCOYGLXPF-UHFFFAOYSA-N 431.211 6.004 30 1 IKEF C#CCN(Cc1nc2cc(C)cc(F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191431 UULJKHCATVHGIP-UHFFFAOYSA-N 439.490 5.395 30 1 IKEF Cc1ccc([C@]2(c3ccc(C#N)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341346 XAASDJYVSRCUSZ-XRKRLSELSA-N 449.481 6.014 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815085 YBGXTBASHONPAR-DFBJGRDBSA-N 446.448 7.507 30 1 IKEF CCCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815126 YQTBCFRMZYSIDT-MHECFPHRSA-N 432.421 7.117 30 1 IKEF O=Cc1ccc(Sc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587896180 KJJOMUHQCISGPF-UHFFFAOYSA-N 444.339 5.261 30 1 IKEF COc1cc2c(cc1OC)[C@]1(C=C(B3OC(C)(C)C(C)(C)O3)CC(C)(C)C1)N(C)[C@H](C)C2 962560471 CDORLBMUPVRYLF-WGDIFIGCSA-N 441.421 5.153 30 1 IKEF CCC[C@H](C)n1c(/C=C/C(=O)/C=C/C=C/c2nccn2[C@H](C)CCC)nc2ccccc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n2c(=S)[nH]c3ccsc3c2=O)CC1)c1ccccc1 2925579 LCBVOXQVDIUKNP-HPUBIQBYSA-N 427.595 5.645 30 1 IKEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccc(OCc4ccccc4)cc3)cc2)S1 3933938 RVDDWJUTQXPSOJ-RLMNYEENSA-N 443.524 5.056 30 1 IKEF Cc1noc(N[C@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)c1C 12339902 OSQBIRNALUKRLP-MRXNPFEDSA-N 431.517 6.185 30 1 IKEF C=CC#Cc1ccc(-c2ccc(Cc3ccc(-c4ccc(C#CC=C)s4)s3)s2)s1 14591178 VJLUEVGMZOOAMR-UHFFFAOYSA-N 444.671 7.932 30 1 IKEF biogenic O=C(/C=C/c1ccc(Br)cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 17213438 QRXHNKAPDYEQSJ-VGOFMYFVSA-N 432.321 5.834 30 1 IKEF C=CCNC(=O)c1ccc2c(c1)N=C(C[C@@H](C)c1ccccc1)N(CC1CCCCC1)C2 45302872 GMSJJGJDEACWJB-OAQYLSRUSA-N 429.608 6.222 30 1 IKEF N/C(=N\c1cccc2ccccc12)SCC(=O)c1ccc(I)cc1 68583991 IYVHEIQEPBGWHO-UHFFFAOYSA-N 446.313 5.007 30 1 IKEF biogenic Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(/C=N/c4ccc(F)cc4)c(=O)n3c2cc1C 102968020 RCMDIEDAQYZUOS-FJEPWZHXSA-N 434.474 5.826 30 1 IKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 103173857 ZSKMKAHFXPTEBP-WYWPJXIQSA-N 448.542 6.454 30 1 IKEF CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc(C#N)cc2)n1 105181012 SZRYSIAXZMAJBA-RLAAWKOZSA-N 431.584 5.026 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 169373526 AJBZENLMTKDAEK-NGTWBUNHSA-N 442.728 6.996 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)CCc2ccccc2)c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endogenous,in-man CCCCCCC[C@H](O)Cc1nc2cccc3c2c(c1Cc1ccc(O)c(OC)c1)CC3 587215723 LVNLDWZKOKFTLL-NRFANRHFSA-N 433.592 5.902 30 1 IKEF O=C(/C=C\c1ccccc1)c1c(C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621726 HUCJSUGAECURSV-SREVYHEPSA-N 434.215 5.722 30 1 IKEF C=C1CCc2c(c3ccccc3n2C)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587756752 LXNVMTJIXQZJKJ-FATZIPQQSA-N 425.345 5.360 30 1 IKEF CCCCCCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587794082 NUTJGFFWUXURQG-MWTRTKDXSA-N 434.393 6.561 30 1 IKEF C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C 1772618355 NRHLWSSLEWBDSX-XCYVCQBFSA-N 442.728 7.306 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356375345 ZRZRJHAYWIOCML-YSABAHSFSA-N 447.619 5.855 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@@]32C)[C@]1(C)CCC(=O)O 2356378714 UPKROLOLJKAWPU-CIRHRNELSA-N 440.712 8.573 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)C=CC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356535985 DDWURXQKPKEHSA-AFEUKDTBSA-N 428.613 6.164 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356646744 NVGWEOCSOMJZPE-KCLACZJKSA-N 426.729 8.026 30 1 IKEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4206950 VRPGGWCDGXEOAE-LADGPHEKSA-N 429.907 5.129 30 1 IKEF CC1=N[C@H]2C=CC(Cl)=C[C@H]2C(c2ccccc2)=C1C(=O)/C=C/c1nc2ccccc2[nH]1 9354529 VQRBIOLKSYLJKQ-ICSRWYNCSA-N 425.919 5.751 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 25988250 QPTWRYOQVNBAPE-OBGNTXMSSA-N 430.673 5.951 30 1 IKEF C=CC(C)(C)[C@H](CCc1ccccc1)OC(=O)[C@H]1CCCCN1C(=O)C(=O)C(C)(C)CC 26945919 XVWIYLDNZACHMT-YADHBBJMSA-N 441.612 5.130 30 1 IKEF Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1 34799991 XCIKLSSUHGYTCI-UHFFFAOYSA-N 430.870 5.387 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cc(C)cc1C 36349623 OSKWLEJNCXBCNM-SEYXRHQNSA-N 428.705 8.771 30 1 IKEF COc1cccc(CNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)c1OC 82068659 QETTVUZTRIXBPN-UHFFFAOYSA-N 438.487 5.437 30 1 IKEF CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H](O)/C(C)=C\C[C@H]12 195108965 VRGWBRLULZUWAJ-SYJHBQEDSA-N 444.612 5.757 30 1 IKEF CC(C)=C[C@H](O)C(=O)/C(C)=C\CC/C(C)=C\CC[C@@](C)(O)CCc1cc(O)cc(C)c1O 238765264 BVUCFQIGMWEXII-NWYHBWKHSA-N 444.612 5.439 30 1 IKEF C=C(C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H]([C@@H](C)CCC=C(C)C)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 238767913 KNVUFXYCGYEIRS-AVRTUJLDSA-N 440.712 8.429 30 1 IKEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc(OCc3ccccc3)cc2[nH]1 586911120 WCVLCUPNEOEDEC-MHZLTWQESA-N 432.564 5.791 30 1 IKEF COc1cc2c(cc1OC)[C@](C1CCCC1)([C@H](C#N)c1ccccc1)NCC21CCOCC1 963192060 QAERSHRUPNDJAO-UFHPHHKVSA-N 446.591 5.048 30 1 IKEF CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(Cl)cc4)ncc23)c2c(N)ncnc21 1857768370 PLXYPTNOJNAGLX-UHFFFAOYSA-N 438.922 5.258 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]12 2356571549 URAYCVPBPUEOAM-DCDFIXCCSA-N 426.729 8.025 30 1 IKEF CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356600224 FFKIQLXJMQUBQZ-OVUHRKAWSA-N 426.685 6.980 30 1 IKEF C=C1C=C2[C@]3(C)[C@@H](CC=C[C@]34[C@H]1C4(C)C)CC[C@@]21CC[C@H](C[C@H](CO)Cc2cc[nH]c2)C1 2356771365 WFXLZPBOMKBMSB-KXSKWUAISA-N 431.664 6.857 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1)C(=O)O 13557794 SLKBLIXGHFOAKA-LRULAXNGSA-N 432.501 5.442 30 1 IKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)SCC)[C@H]1C#Cc1ccccc1 26576667 LTYFMANTRJNYFG-QTANXNOISA-N 431.557 5.626 30 1 IKEF CC(C)[C@H]1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28967316 DGULFQXBQJGUOH-JIAMHWFNSA-N 439.400 5.000 30 1 IKEF CC(C)(C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2 34323867 QOZZBCZFOZCNQK-QHCPKHFHSA-N 428.454 5.178 30 1 IKEF Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1 49089025 FFHKPZZJXFWRFF-FOCLMDBBSA-N 437.543 5.211 30 1 IKEF Cc1cc(C)c(OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(C)c1 68573693 ZOEDQLLIVPGUQZ-NSHDSACASA-N 448.228 5.552 30 1 IKEF biogenic Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1 73223767 BJVZOBKQQHOALV-OEAKJJBVSA-N 440.366 5.870 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O 100653952 ODYJNUNVOCLZIP-IFMALSPDSA-N 428.610 5.313 30 1 IKEF Fc1ccc([C@@H]2N[C@@H](c3ccc(F)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1 169325866 RGBVBCQNQZFFQV-CQJMVLFOSA-N 432.514 6.340 30 1 IKEF CC[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 195016399 DWLYNXUJULCJPZ-TWLPBYCESA-N 428.532 6.402 30 1 IKEF CCc1cc(/C=N/Nc2nc3ccccc3s2)cc(/C=C/C(=O)c2ccccc2)c1O 473168939 LSGZWVLVBKKRSF-XURMGDGOSA-N 427.529 5.906 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)cc1Cl 587874560 BUYHWKGIEAMTFJ-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C\c3ccncc3)cc(C(=O)O)c2c1 587908715 HJBDLRYVDZJKKY-CLTKARDFSA-N 440.886 5.560 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@]1(C)CC[C@@]13O[C@@]12CC[C@H]1[C@H](C)[C@@H](O)CC[C@@]13C 2356307810 UUQHSDXEXFGEPZ-LBVZFBNBSA-N 430.717 7.380 30 1 IKEF C=C(C)[C@H](O)[C@H](OC(=O)[C@@H](C)CCCCCCCC)c1c(OC)ccc2ccc(=O)oc12 2356519791 PGHGJPPSTUHNRC-VVMVZBAXSA-N 444.568 5.710 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@]56[C@H](CCO)CC[C@@H]5C[C@@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 2356770136 XYRLWWURMBIJIB-DQKIZAJKSA-N 447.707 6.881 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C(F)(F)F)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27422836 DHBWMCQAVWJVMD-MBSMBMGWSA-N 434.498 5.346 30 1 IKEF CC(C)c1cccc(C(C)C)c1OS(=O)(=O)/N=C(\O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 28251132 YKLKWVPILPSFGW-LVCYWYKZSA-N 439.618 5.948 30 1 IKEF CCCCCCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 43617594 ANFHHCLZLFDPLK-UHFFFAOYSA-N 440.672 7.957 30 1 IKEF Brc1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)o1 53243018 KXHHTGIAMISEDF-ZMOGYAJESA-N 431.293 5.739 30 1 IKEF O=C(/C=C/c1ccc(/C=N/C2CCCCC2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237472 PWOHRGBHRYXEOU-ZDDYTRAUSA-N 447.534 6.110 30 1 IKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 103895392 PCZRLOWCUCFUCX-ZEZKVYLTSA-N 445.581 5.141 30 1 IKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc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c1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1/N=C/c1cccc(OC)c1O 473100651 JBRVDCYQXHTFAA-JOARMNLUSA-N 447.487 5.073 30 1 IKEF [N-]=[N+]=Nc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1 473160746 ZHMKUCZLABBSRZ-UHFFFAOYSA-N 439.353 6.862 30 1 IKEF CC(C)[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587197296 DFCRMIAUNJVNIZ-IBGZPJMESA-N 430.430 5.419 30 1 IKEF C=CCOC(=O)N[C@@H]1CCc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1 587362336 HMXHIRLYLMOJLX-QGZVFWFLSA-N 428.488 5.426 30 1 IKEF CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1OC(=O)c1ccccc1F 587625385 HCEDIJQGSXAAKU-UHFFFAOYSA-N 447.350 6.861 30 1 IKEF Cc1cc(Br)cc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963189081 BYMBKORFVODETG-LOSJGSFVSA-N 431.377 6.144 30 1 IKEF N#Cc1ccc([C@@]2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)N2)cc1 1857585187 UQCAINCRNHOIPN-JOCHJYFZSA-N 438.961 5.599 30 1 IKEF C=C(CC[C@H](C)C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356674540 MDXMAOTXMIYWSS-OAFZTEKRSA-N 426.729 8.025 30 1 IKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C 13760848 YBAXKRDKUFOWOO-YYGHPHHLSA-N 434.620 5.723 30 1 IKEF C[C@@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1 28361037 PEOGCRADENDYID-CQSZACIVSA-N 436.487 5.136 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1OC 36294778 YDMFQRINHJCRDN-QXMHVHEDSA-N 445.688 7.400 30 1 IKEF in-vivo CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O 40414081 UFNSPVPZCKZBHN-RXFWQSSRSA-N 430.585 5.509 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCOC[C@@H](CCC(C)=O)NC(C)=O 43706445 KAQGIRPAKJLSKN-AREMUKBSSA-N 425.698 7.138 30 1 IKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(Br)c1 103521018 GXYDAPQWKSESFF-LJQANCHMSA-N 430.342 5.623 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](COC(C)=O)OC(C)=O 139129098 CUIQUZLQNGTWHR-RUZDIDTESA-N 428.654 6.759 30 1 IKEF CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)O)CC[C@]3(C)O[C@H]3C/C=C(/C)[C@H]2CC1 169296182 XHVNCHKVWKNRKD-DSGWIZQXSA-N 440.580 5.245 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCO 216515767 ZLXAXDHVXCLBHB-KTKRTIGZSA-N 436.809 10.697 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522840 HPMCXUPEYNOQEE-FYBSXPHGSA-N 438.696 8.771 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#Cc3ccccc3)cs2)N1 587849274 RZWMRFCGKQOPMN-FPTDNZKUSA-N 426.354 5.673 30 1 IKEF COc1ccc([C@@]2(c3cccc(C#N)c3)c3cccc(Br)c3CCN2C)cc1 963278590 CJFYZDKWPHLSJL-XMMPIXPASA-N 433.349 5.109 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc([N+](=O)[O-])cc21 1857635146 KLAYFIZYOHMZAG-UHFFFAOYSA-N 429.561 5.249 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O 2356285768 KXLSJQTXSAYFDL-DEOSSOPVSA-N 440.621 6.062 30 1 IKEF CC=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 2356331818 RTCKAOKDXNYXEH-VBWGZTFCSA-N 431.620 5.959 30 1 IKEF C=C[C@@](C)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356432204 STSLTUPSISMGGR-TXVFEMEBSA-N 426.729 8.191 30 1 IKEF CC(C)=C[C@@H](O)CC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O 2356581220 OZNBGGKJHMIWEF-XMMPIXPASA-N 426.597 6.244 30 1 IKEF COc1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc4[nH]ccc4c2)C=CC3=O)c1CO 2356788668 CHCNVQVEJCLCRP-UHFFFAOYSA-N 434.495 5.798 30 1 IKEF CCCCCCCC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206039918 SGTVAPOHTUIIGD-MEWSVHOLSA-N 438.656 5.646 30 3 IKEF C/C(=C/Cc1cc(O)cc(C)c1O)CC(=O)C[C@@]1(C)CCC[C@@]1(C)C(=O)/C=C\C(C)(C)O 5641431 FQAVDMGXIIRPLM-HMPGRCAISA-N 442.596 5.337 30 1 IKEF C=C1C[C@H](CCCCCCCCCCOc2c3ccoc3cc3oc(=O)ccc23)OC1=O 28755092 CCARVICJKPMIPA-IBGZPJMESA-N 438.520 6.301 30 1 IKEF CC(C)=CC/C=C(\C)CCC/C(C)=C/CCS[C@@H](C)CC/C=C(\C)CC[C@@H]1OC1(C)C 28968418 KNGDYJYYPHKNQJ-MFRYTMSHSA-N 446.785 9.602 30 1 IKEF CCCCCCCCN1CCC[C@H](NC(=O)CCCCCCCCCN2CCCCC2)C1 42784638 GPAHJJJOOPKSHC-MHZLTWQESA-N 449.768 6.534 30 1 IKEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(/C=C/c2ccc(F)cc2)nc2ccc(OC)cc12 45194124 JRIHJDYEAGXVHI-MGULTTEXSA-N 444.550 5.483 30 1 IKEF Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccc3ncccc3c2)n1 53298170 CKLZWQHKWBVVAM-UHFFFAOYSA-N 446.539 5.586 30 1 IKEF O=C1C2=C(C(=O)c3ccccc31)[C@@H]1O[C@@](c3ccsc3)(Cc3c1ccc1ccccc31)O2 66167359 AAPYABDDRJQDDE-VPUSJEBWSA-N 436.488 5.732 30 1 IKEF COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 66263613 GKWZEZZYIJWJLJ-GXDHUFHOSA-N 426.472 5.529 30 1 IKEF CC(C)n1ccnc1N/C(=N\C(=O)Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 72116467 CSWPBHJHCUEIDP-UHFFFAOYSA-N 430.339 5.420 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2c(C#N)cccc2[nH]1)C(F)(F)F 73141373 QSDGRHKNICEVHX-JOCHJYFZSA-N 434.433 5.391 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F 73160669 UVNQTHIANKSLKK-JOCHJYFZSA-N 434.433 5.391 30 1 IKEF CCCC[C@@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 169342697 MKMXEOIBEFRGOU-QLHWJCAGSA-N 427.585 5.246 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255269344 SWEUJTWPRYKNNX-ABCYRHGWSA-N 442.728 6.996 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 257481396 MEIJIKXWOMTKCH-LAEBNULVSA-N 428.657 5.657 30 1 IKEF endogenous,in-man N#Cc1cccnc1NCc1cccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 587231326 VXEXHCXTAFMNJL-UHFFFAOYSA-N 425.439 5.721 30 1 IKEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)CC2=O 587463649 WODLHMZTXPMXND-JOCHJYFZSA-N 435.911 5.482 30 1 IKEF CC1(C)c2ccccc2-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884361 JPKFEKUWSHYOEA-UHFFFAOYSA-N 434.366 6.010 30 1 IKEF O=C1/C(=C/c2ccc(-c3ccc(F)cc3)cc2)CCC/C1=C\c1ccc(Cl)c(Cl)c1 653706693 HQNWMQNEVUUCQX-NNFYUIBOSA-N 437.341 8.020 30 1 IKEF CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2ccc3cc(OC)ccc3c2)nn1 653866680 CJYJJLYEIAUXTL-LOSJGSFVSA-N 425.573 5.142 30 1 IKEF COc1ccc(Nc2ncnc3c2[C@H](c2cc4ccccc4[nH]2)C2=C(CCCC2=O)O3)cc1 1772575199 PYVOSJQTDPKEFZ-JOCHJYFZSA-N 438.487 5.242 30 1 IKEF C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CCC2=C3C(=O)C=C4C(=O)C=CC[C@]4(C)[C@@H]3CC[C@]21C 2356794408 LENSREMNGPQVHG-HHRKZKBBSA-N 436.592 5.703 30 1 IKEF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 8440187 UNRNDFRZFDMZQQ-AREMUKBSSA-N 443.543 6.206 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 13448440 RAJROTVPMYRCLU-SKYUQDCJSA-N 438.615 6.038 30 1 IKEF COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Oc4ccccc4)cc3)c2cc1OC 28952958 YXQAXOHICPANEH-XUZZJYLKSA-N 437.499 5.884 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@H](O)CO)NC(C)=O 36144444 MTJKAJJLZDTBPO-UIOOFZCWSA-N 443.713 5.903 30 1 IKEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)OCCCC)C[C@@]2(C)O1 40936024 FLQJTWRILTVLCE-ZSTIODBZSA-N 448.644 5.998 30 1 IKEF biogenic,in-vitro CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C#N)[C@H]1c1ccco1 169687577 VLGNBKDCFADHPG-VLIAUNLRSA-N 447.343 5.701 30 1 IKEF Cc1cc(Br)cc(C)c1Oc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1 222123902 GPABMSHQIJDJMS-UHFFFAOYSA-N 430.693 5.312 30 1 IKEF CC[S@+](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253633398 LNCUCTZJMPDXGE-OBBOMPSYSA-N 433.766 6.999 30 1 IKEF CC(C)CCCCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 253639551 ZSNYZLVSZVSSTQ-UFSVAEASSA-N 428.613 5.697 30 1 IKEF CCCCCC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 253993085 DOMWKUIIPQCAJU-UTQXLDHZSA-N 428.613 5.970 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255218772 HUNLTIZKNQDZEI-HZUBVJBBSA-N 426.729 8.025 30 1 IKEF CCCCCCCCCCCCCCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444334 CUACLLJAPXTFOH-DQEYMECFSA-N 428.657 8.073 30 1 IKEF N#Cc1cccnc1Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585186 BOCHUDBMVVOOQZ-RDGATRHJSA-N 436.423 5.154 30 1 IKEF CC(C)(C)c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)(C)C)c1 587874552 BHUZXHMAWIJYCG-UHFFFAOYSA-N 444.446 6.493 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Cc2ccccc2)s1 587897382 AEEGHFDFLORULH-UHFFFAOYSA-N 442.367 5.191 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(OC(F)(F)F)c1Cl 587914650 KPPLHINHLQNGEE-UHFFFAOYSA-N 440.042 6.063 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962638702 XHHWTGUSNOIBJV-CCLHPLFOSA-N 425.613 6.193 30 1 IKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCCC1OCC(C)(C)CO1)c1ccc(C#N)cc1 963237719 ZCQFGUOVYQUREH-KPURRNSFSA-N 446.635 6.028 30 1 IKEF Cc1ccc([C@@]2(CC#N)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1Cl 963817822 QIFCAIWNTNUGCM-HHHXNRCGSA-N 441.962 6.012 30 1 IKEF O=C1NC(=Nc2nnc(-c3ccc(O)cc3)s2)S/C1=C\c1ccc(Cl)c(Cl)c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c1cccc(-c2c3c4c(cc(C)cc4n2-c2ccc(Cl)cc2)C=CC3=O)c1CO 2356793283 HDDUPSXSWGJYRB-UHFFFAOYSA-N 429.903 5.970 30 1 IKEF CCCCCCCCc1ccc(OC[C@@H](Cn2ccc3cc(C(=O)O)ccc32)N=[N+]=[N-])cc1 66080404 WSPVIYABRQKVOP-HSZRJFAPSA-N 448.567 7.000 30 1 IKEF C[C@H]1/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2cc3oc(=O)n(C)c3cc21 103276007 VACUOVQNMARACH-IREQLNLFSA-N 433.548 5.816 30 1 IKEF N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc3[nH]c(=O)c4ccccc4c3c2)cc1 136861523 LQGUCLYZVLTCBI-UHFFFAOYSA-N 440.506 5.631 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC 138491969 KMIOAPRTEUXFSK-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 139052353 QABQZZYWIBQHBJ-OAQYLSRUSA-N 435.524 5.062 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC2CCCCC2)[C@@]13C(=O)O 195299225 DLWRDRDEEBDOMZ-WSNYDAEESA-N 427.585 5.246 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C 255197721 BCONSRYNVDIUFV-FRBVXPAGSA-N 440.756 8.581 30 1 IKEF CC1(C)CC(=O)C2=C(C1)N=C1Sc3ccccc3N1[C@H]2c1ccc(C(F)(F)F)cc1 299858410 RHDVHTLFINRRHZ-FQEVSTJZSA-N 428.479 6.372 30 1 IKEF FC(F)(F)c1cc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586909718 IKBBFXGENKERGM-LJQANCHMSA-N 428.882 5.885 30 1 IKEF CCOc1cc(/C=C\c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Br)c1OC 586978422 ROERKRQLYSFAIG-PLNGDYQASA-N 432.705 5.428 30 1 IKEF Cc1[nH]c2ccccc2c1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345280 IOHUKLYEPAFOLL-AHWVRZQESA-N 426.447 5.489 30 1 IKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(Br)cc1F 587625540 DLYAQBJMKLZUFX-UHFFFAOYSA-N 440.156 7.083 30 1 IKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587645059 JIEROQDYNORAMH-UHFFFAOYSA-N 426.523 8.339 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2c(CCC3CCCCC3)n[nH]c2N)cc1 587906348 BFOADNWVTGVYOP-UHFFFAOYSA-N 433.983 6.234 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)ncc2[nH]1 587962294 CVRXXVLMNWUZNC-NGWHNRPRSA-N 428.020 6.548 30 1 IKEF COc1ccccc1N1CCN(c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 1772584388 JZFBBSIPEMOUOC-OVCLIPMQSA-N 432.951 5.571 30 1 IKEF CCCCCCCCCCCCCCO[C@@H](c1cccc2ccccc12)P(=O)(O)O 1857559598 HQDDDOJGHHAUKO-RUZDIDTESA-N 434.557 7.734 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 1857573319 SWEUJTWPRYKNNX-FKPLTWRDSA-N 442.728 6.996 30 1 IKEF CCN(CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)c1ccccc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c2c(C)cc(C)c3c2OC(C)(C)C3)CCCC1 36349390 IEFXMGZBEZKSAM-UHFFFAOYSA-N 427.673 8.047 30 1 IKEF CC1=NN(c2ccc(C)cc2)[C@H](Sc2ccc(F)cc2)[C@H]1/C=N/OC(=O)c1ccccc1 40393865 XDBSDDCRJKSVKE-FNNSWIPNSA-N 447.535 5.907 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@]23C)OC1=O 40556546 SAODSJHDCZTVAT-FDBMRXKJSA-N 426.597 5.025 30 1 IKEF CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 66078479 SESLBPIXVOYQJJ-LSDHQDQOSA-N 446.672 8.219 30 1 IKEF biogenic,in-vitro Oc1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3cccs3)c(C(F)(F)F)nn12 66122790 QTFICBAMIBTQOS-UHFFFAOYSA-N 433.308 5.406 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O 72317232 GDUKBQQIBUKNKX-ZISCYQCWSA-N 430.673 5.951 30 1 IKEF C=CCc1cc(NC(=O)C2CCC2)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 84742234 MNZUAUDHMPJMBV-JUDCTDMSSA-N 435.652 7.952 30 1 IKEF C[C@H]1CCC=C2C(=O)C=C([C@@]3(C)CC[C@@H](C)C4=C3C(=O)C3=CCC[C@@H](C)[C@@]3(C)C4)C[C@]21C 85850366 GHHNJBMFMKFTAA-DIINFZBOSA-N 432.648 7.316 30 1 IKEF biogenic COc1ccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 95593854 IUPGEEACJMDXAO-DEOSSOPVSA-N 447.468 5.328 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 103895016 RLCZEVXZZVSTOX-LENUNQQDSA-N 435.495 5.217 30 1 IKEF N#C[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(CSc4ccccc4)nc23)C1 169312986 LTLHJUTZEJQSQW-KRWDZBQOSA-N 443.551 5.796 30 1 IKEF CCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC 169622311 FRIPGVQAGBIAIN-VJQXEWNVSA-N 448.776 10.264 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CSC2CCCCC2)[C@@]13C(=O)O 195333605 WTZKICADKVBVGA-QPSUUWQASA-N 430.654 5.977 30 1 IKEF C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O)[C@@H]1C[C@H]1C 255221068 JHWWAUUSEPEHFV-RXFOTAOQSA-N 442.684 5.881 30 1 IKEF C[C@H]1[C@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5C[C@@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C 255273247 VMAAWTYFHUMTRL-VNRMROPJSA-N 442.728 7.428 30 1 IKEF N#Cc1cccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587112981 XBXJKOKFYIIMEX-UHFFFAOYSA-N 431.339 6.806 30 1 IKEF C[C@@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587187699 JWXAJFVUBHFZOB-AWEZNQCLSA-N 436.924 5.311 30 1 IKEF C=C(C)COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587801705 NBVMXHLZTDMCAN-JLCFBVMHSA-N 434.349 5.565 30 1 IKEF COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(N=[N+]=[N-])cc2)cc(OC)c1OC 653695851 YMINKUKGLOTCHL-GGAORHGYSA-N 446.463 5.190 30 1 IKEF Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccc(Br)cc1 1857584138 SEHJXVDJQPTKCD-FMIVXFBMSA-N 427.323 5.362 30 1 IKEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CCC[C@@](C)(O)CCc1cc(O)cc(C)c1O 2356469821 BVUCFQIGMWEXII-RPLLCQBOSA-N 444.612 5.439 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3C(=O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@]12O 2356532703 UUNSVTLYXUARLO-DPLQIEPXSA-N 442.684 6.239 30 1 IKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H](CCc3cc(O)ccc3C)[C@@H](O)CC[C@@]12C)C(C)C 2356794086 HSSHTHCPYXNUNK-JWRJMKLMSA-N 428.657 6.036 30 1 IKEF CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)cc(F)c2S1(=O)=O 59888645 LUCGTALTRSKUSN-FQEVSTJZSA-N 445.572 5.494 30 3 IKEF N#C[C@]1(CCCN2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc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c2cc3oc(=O)n(C)c3cc2[C@@H]1c1cccc(OC)c1 49757512 WKQKYEASPBXSOD-SANMLTNESA-N 436.596 5.838 30 1 IKEF CO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21 64559323 LBVHFYUISZOORP-CQNCLOFNSA-N 435.564 5.601 30 1 IKEF C[C@@]12CCC3(C=C1CC/C(=C\c1ccc(OCc4ccccc4)cc1)C2=O)SCCS3 71318960 RTGRKWWTCUIVSO-CWCGOZQBSA-N 448.653 6.915 30 1 IKEF CC1(C)CN(Cc2nc3ccccc3s2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72120386 OYNMTOOSLOLDET-LJQANCHMSA-N 445.466 5.003 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO)C(C)C 84706654 NKDBUQIVVQRQDP-WKSRLYGESA-N 446.672 5.308 30 1 IKEF COc1cc(-c2c(C(C)C)cccc2C(C)C)ccc1[C@H](C)C#Cc1c(C)nc(N)nc1N 140800498 RUUWASGGNWMBBT-GOSISDBHSA-N 442.607 6.027 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO 145406953 YCSAMGAKQMFYKB-AUZHTAODSA-N 432.645 5.062 30 1 IKEF C[C@H]1[C@H](C)CC[C@]2(O)CC[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255240669 MYJSQNXNKSUPEM-WBVZYPEHSA-N 444.700 5.961 30 1 IKEF N#Cc1cccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12 587037823 NSALNPYVGFOZMZ-UHFFFAOYSA-N 429.486 5.771 30 1 IKEF Fc1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1C(F)(F)F 587097797 NSIAVJPSGOLYJZ-UHFFFAOYSA-N 443.116 6.049 30 1 IKEF C#CCN(Cc1nc2cc(F)c(F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191632 VZTRKMWHBFQBHZ-UHFFFAOYSA-N 443.453 5.225 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2 587482530 OJDANNAUHCYCAS-IADCTJSHSA-N 442.684 8.550 30 1 IKEF CCCCCCCCOc1cc2nc(CC[C@@H](C)CC(=O)O)[nH]c2cc1Br 587961449 TWPHLTGNZDULIH-OAHLLOKOSA-N 439.394 6.108 30 1 IKEF CC1(C)OB(c2ccc(Cl)c([C@@H]3NCCc4cccc(-c5ccccc5)c43)c2)OC1(C)C 962665805 QFPYLSPTLSCVSD-VWLOTQADSA-N 445.799 5.541 30 1 IKEF CSc1ccc(Oc2cccc([C@@]3(CC#N)NCCc4c(C(=O)O)cccc43)c2)cc1 963136623 ZYFIFUHAFDCPLB-RUZDIDTESA-N 430.529 5.202 30 1 IKEF CC(C)(C)OC(=O)c1ccc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963199507 YOCNZZPNAHFBNQ-LITSAYRRSA-N 438.571 6.028 30 1 IKEF O=C1CS/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccco1 1857621240 QKVGAUQGIKKMJB-IVVNBYSSSA-N 448.935 5.547 30 1 IKEF COc1cccc(C2=C(c3cccc(OC)c3)c3cc(-c4ccc(C)cc4)ccc3C2=O)c1 1857651168 GQHGSTXHKLVHBR-UHFFFAOYSA-N 432.519 6.835 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]34C)[C@H]12 2356426432 YPGFCKKNIMIJPA-OQCVYSSVSA-N 440.712 8.119 30 1 IKEF CC[C@@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356442997 XWLHFTUCQDCSTJ-JOSMAMJESA-N 444.700 6.175 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1C(=O)CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@]24O[C@]134 2356789110 CXAIOGJTEZTHPI-CYHCDQSHSA-N 442.684 6.335 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@]3(O)CC[C@@]21C 2356792262 JNCHCOSVCPMMCJ-BVXZHBSRSA-N 430.673 5.881 30 1 IKEF CSc1ccc(-c2ccccc2[C@@H]2CCC(Cl)(Cl)C[C@H]2C(=O)NCC#N)cc1 6733228 GLZDKRQTDOWMEO-VQTJNVASSA-N 433.404 5.773 30 1 IKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1N1CCCCC1 28902986 MEBKWTDHNAIEFS-UHFFFAOYSA-N 442.777 7.238 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 33903700 MQYXUWHLBZFQQO-TYVJCECLSA-N 426.729 8.025 30 1 IKEF Cc1cc(C)cc(CN/C(=N\O)c2ccc(C)nc2Oc2c(F)c(F)cc(F)c2F)c1 72185113 VMLOVFKIGSAUFZ-UHFFFAOYSA-N 433.405 5.281 30 1 IKEF C=C1C[C@@]2(CC[C@H](CC[C@@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)C[C@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23 85547127 FFTFRBSBJGEXBP-TUCDWQSWSA-N 442.684 6.169 30 1 IKEF biogenic,in-vitro CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(Br)ccc32)=C(O)C1 101200633 YPPINBTVNYUJGJ-LJQANCHMSA-N 445.353 5.770 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CSC2CCCCC2)[C@@]13C(=O)O 102208228 WTZKICADKVBVGA-IYMRDBMQSA-N 430.654 5.977 30 1 IKEF COc1ccc(CO/C(O)=C2/C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccncc2)cc1 103544571 UJOHCABSDAYHQZ-KJHJVXMBSA-N 432.520 5.278 30 1 IKEF CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118936801 UKMCCFHULJHJNS-MSSIQABZSA-N 426.685 6.980 30 1 IKEF endogenous,in-man CCCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253703279 OBTKWYMDDLEBMJ-WCTUDZFGSA-N 430.629 5.898 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 255214690 HDXVMNXZJASMLL-FNUPQVQASA-N 440.712 8.126 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Cl)c(Cl)c2)N1 587692259 GLXIFQGQEILRCZ-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccc([C@@H](C)C#N)c2)N1 587735982 XTTWFEXQJZGONV-RJYGXOMWSA-N 449.367 6.041 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Oc2ccc(C#N)cc2)N1 587744145 YZGUGCJJTKQUFE-QKFKETGDSA-N 437.312 5.876 30 1 IKEF N#Cc1ccc(OCc2ccccc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879270 ADIUNQHSIUSVFD-UHFFFAOYSA-N 449.337 5.154 30 1 IKEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891874 QVAWMSLEXONJON-UHFFFAOYSA-N 446.252 5.001 30 1 IKEF COc1ccc2c(c1)[C@](CC#N)(c1ccccc1Oc1ccc(Cl)cc1)N(C(C)C)CC2 962087502 FJFVZTZQOIXOSQ-MHZLTWQESA-N 446.978 6.565 30 1 IKEF COc1ccc([C@H](C#N)[C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(Cl)c1 963198481 VPNMUMSTOFVMDV-OIKPOIBNSA-N 441.962 5.994 30 1 IKEF CCOc1ccc([C@@]2(C=O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OCC 963198768 WQGHTWXBIVRCSK-LSYYVWMOSA-N 440.543 5.049 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCCCC#N)c1cccc(Br)c1 963629311 BAJSZSQMELGUIH-HJPURHCSSA-N 443.385 5.328 30 1 IKEF O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccc(Cl)c3)cc2)c(F)c1 1911582118 GLDLIPNQZONLDW-JOCHJYFZSA-N 440.902 5.728 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C=O)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 2356307750 PGGIMLIQOHYFIS-JXIREUOWSA-N 440.712 7.658 30 1 IKEF C#CC=C[C@H](O)CCCCCCCCCC=CCC#CCCCCCCC=C[C@@H](O)C#C 2356338852 DJYUCXGQJGACCV-KYJUHHDHSA-N 436.680 6.888 30 1 IKEF CC(C)[C@]12CC[C@H]3[C@]1(CC[C@@]1(C)[C@@]3(C)CC[C@H]3[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]13C)O2 2356459209 CJXHILZQEKJJEE-GMQINKMZSA-N 426.729 8.409 30 1 IKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OCC1=CCCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 2356494070 QNWUKAPRXIAXCS-UMGWPWBVSA-N 436.680 7.618 30 1 IKEF C=C(C(C)C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356536392 UQINXWBPUJZPIF-ROVLLBQXSA-N 442.772 8.661 30 1 IKEF CC[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356538850 SKWUTEXGCRQZDM-USUMJRMGSA-N 428.701 7.348 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)ccc1Cl 40957593 SMIUFYUDIQTRLI-QRQCRPRQSA-N 442.342 5.528 30 1 IKEF COc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(OC)cc3)S2)cc1 43075508 JNISJTUGGGEJLD-UIOOFZCWSA-N 433.573 6.586 30 1 IKEF Cc1ccc(-c2cnc(N(Cc3ccccc3)Cc3ccc(C(=O)NO)cc3)s2)cc1 45253015 YGBHTIWWCJZDFE-UHFFFAOYSA-N 429.545 5.444 30 1 IKEF CCCCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 66252372 CARVNMJJLXTUIH-ZNOUKXQUSA-N 440.712 8.290 30 1 IKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82217198 CQEKADSDNRVQIH-WOJBJXKFSA-N 445.611 5.658 30 1 IKEF C[C@]1(C=O)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(O)[C@@H]5CC[C@]43C)[C@@H]2C1 95912017 SNSBSDCLSSZWOF-HHWGKWOWSA-N 442.684 6.073 30 1 IKEF biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CCc2ccc(C#N)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 143476032 CBKFPRKETYGDAI-RXVVDRJESA-N 431.363 6.031 30 1 IKEF C=C(CC)C(C)(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 153126757 XTQQODGMWJGROK-CMZGQUJUSA-N 426.729 8.335 30 1 IKEF CC1(C)C[C@@H](NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)C(F)(F)C(C)(C)N1 169342006 LZPASDWYMILSCV-LJQANCHMSA-N 447.913 5.288 30 1 IKEF CCCCCC/C=C/CCCCCCCCCC/C=C/CC/C=C\CCCC(=O)OC 238789375 UIJDHRJLVVZXMM-NZACLTMGSA-N 432.733 9.650 30 1 IKEF N#Cc1cc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2cc1C#N 586999102 VMVZOQYNXNYKIW-UHFFFAOYSA-N 429.277 5.315 30 1 IKEF C[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129006 HMCGOOXRHZFXTC-YFKPBYRVSA-N 439.722 5.788 30 1 IKEF CCOc1cc(/C=C\c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1OC(F)F 587130078 JUFDLZRVJBVJRT-XQRVVYSFSA-N 449.326 5.783 30 1 IKEF C=CCOc1c(CC=C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800377 GJFFCRJUQVAVEJ-RCDICMHDSA-N 446.360 5.514 30 1 IKEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc2n1C(C)C 587896139 OECGKYDNFGXFFG-UHFFFAOYSA-N 432.326 5.082 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C)C(C)C 685935406 ICFXJOAKQGDRCT-NFVQQQKOSA-N 428.701 7.204 30 1 IKEF biogenic,in-vitro Cc1ccc([C@H](C#N)c2ccc([C@]3(c4ccc(F)cc4)NCCc4c(C)ccnc43)cc2)cc1 963064673 BWNBCWFBDYPAPL-MFMCTBQISA-N 447.557 5.931 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(Br)[nH]c2ccccc12 963196765 QYOBKRZXBRJZOJ-LADGPHEKSA-N 442.360 6.143 30 1 IKEF CC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@H](C)CCC4)C[C@@H]2CCC[C@@H](C)[C@]2(C)C1 2356473130 UGDVDUDNGSZKIS-UOESGRSUSA-N 434.620 7.948 30 1 IKEF COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#Cc2ccsc2)cc1 61969044 HJVYODKUBZGUIS-UHFFFAOYSA-N 431.582 5.875 30 3 IKEF CCCCCCCC[C@H](O)c1ccc2ccc(CSc3cccc(C(=O)O)c3)cc2c1 14262639 KERCUIJEEPSYHK-SANMLTNESA-N 436.617 7.614 30 1 IKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 14618179 AVJMTAKTBATOTJ-BCTHCETOSA-N 438.696 7.722 30 1 IKEF endogenous,in-man CCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 36350062 VEKMLUFVTQMWMH-UHFFFAOYSA-N 431.661 7.726 30 1 IKEF O=C(/C=C/C(F)(F)F)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 40860290 CCLOLDJDODCDTH-VOTSOKGWSA-N 436.231 5.366 30 1 IKEF CCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 43640970 JIHCHCNBGQFBDK-JOCHJYFZSA-N 442.552 5.812 30 1 IKEF CCCCCCCCNc1c2c(nc3ccc(Br)cc13)CC(C)(C)CC2=O 68589362 PNUMQZQZQSNBRE-UHFFFAOYSA-N 431.418 6.925 30 1 IKEF biogenic CCCCCCCCCCCCCCC/C(O)=N/S(=O)(=O)Oc1ccc(Cl)cc1 84731180 YDLIMTWLJMUKRW-UHFFFAOYSA-N 446.053 7.401 30 1 IKEF C[C@H](O)CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 85630038 GNZIJILWPAEDNL-IEJURRBGSA-N 426.553 5.109 30 1 IKEF biogenic,in-vitro C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 86031432 AVJMTAKTBATOTJ-DNVGPVBHSA-N 438.696 7.722 30 1 IKEF in-man Cc1cc(O)c(C(C)C)cc1/N=C/c1cc(Br)cc(Br)c1O 95598297 HOEOXQUZIJRNTE-DNTJNYDQSA-N 427.136 5.805 30 1 IKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc4[nH]ccc4c3)[C@H]2C2CCCCC2)cc1 96176372 XBYXTFLJGSCPAB-QHCPKHFHSA-N 430.504 5.167 30 1 IKEF COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931370 SILCZTYZPXIOQA-CLJLJLNGSA-N 444.531 5.425 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 101665110 NEQLEJMXGSDOED-MEKUREBOSA-N 429.563 5.201 30 1 IKEF CC1(C)CC[C@]2(C)C(=O)C=C3[C@@](C)(CC[C@@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]43C)[C@@H]2C1 238735854 FWMLULGSZKMENN-WWWSRWTISA-N 438.696 7.556 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255236361 MQYXUWHLBZFQQO-KTMBBHICSA-N 426.729 8.025 30 1 IKEF C=CCOc1cc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587540785 BSYCMJYRAAVRCU-URXFXBBRSA-N 438.863 5.322 30 1 IKEF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587624535 OCTAMAWWNAHVGA-UHFFFAOYSA-N 429.641 6.164 30 1 IKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587630286 XUNCZCUQKSCCKE-UHFFFAOYSA-N 433.604 5.995 30 1 IKEF CCCCCCCCCCCCC[C@@]1(CC)c2ccsc2CCN1Cc1cccnc1 963017486 WQLNSRRGOIROQT-NDEPHWFRSA-N 440.741 8.508 30 1 IKEF N#Cc1ccccc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 1911576869 WZKYAUTTXFUNKG-UHFFFAOYSA-N 430.316 6.537 30 1 IKEF C=C(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356389613 ANNIBMZPMMREFD-GFZFUKJFSA-N 428.745 8.415 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C)C(C)C 2356453120 ORSGOYIZHGXIIP-OMHCGGSISA-N 428.701 7.156 30 1 IKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](OC(C)=O)C[C@H]3CC[C@]12C 2356525659 XCTNIQRWNJZGMX-NEGGKEFTSA-N 440.712 8.270 30 1 IKEF CCCCCCCCCCC[C@@H](C)CCCCCOC(=O)C=Cc1ccc(O)c(O)c1 2356613775 YGVRDOUSXFKIHZ-HSZRJFAPSA-N 432.645 7.772 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@]12O[C@@H]2C3=O 2356634421 FMMTXAYCCGIFHN-MSTPOSNKSA-N 426.641 5.865 30 1 IKEF C=CC[C@H]1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493656 VKYPRKNSJRILPH-MRXNPFEDSA-N 446.772 7.092 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O 96095435 FYDAGLSVOSNEBV-HHHXNRCGSA-N 440.753 9.204 30 1 IKEF in-vitro CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@]13O[C@]21CC=C1C[C@@H](O)CC[C@@]13C 119291063 HXIUWYSJPGHECU-OGYLVHCLSA-N 428.657 5.657 30 1 IKEF in-man Cc1cc(C)c(-c2cc([C@H](C)O/N=C/[C@@H](C)[C@@H](OCc3ccccc3)C(C)C)on2)c(C)c1 169356209 KZAPMFXANJFWBO-XIXIYLHESA-N 448.607 7.208 30 1 IKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1 169977636 FKBDGRRASNDNAV-UKTHLTGXSA-N 433.712 5.956 30 1 IKEF C=C1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 255219933 IOPDFSGGBHSXSV-VXYBHMQESA-N 442.728 6.996 30 1 IKEF CC[C@@H](C)n1c(-c2ccc3ccccc3c2)c([C@@H](C(=O)NO)c2ccccc2)c2ccccc21 299862032 MKONSQNGKVPSSK-HRFSGMKKSA-N 448.566 7.070 30 1 IKEF CCCCCCCCOc1cc2nc([C@H]3CCCO[C@H]3CC)[nH]c2cc1Br 586909436 DYUUNSBKIPDHNK-JXFKEZNVSA-N 437.422 6.737 30 1 IKEF N#Cc1nc(Cl)cc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12 587160684 AFLKQTCFVKWEPI-UHFFFAOYSA-N 444.651 5.239 30 1 IKEF N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(F)c(F)c2)n1 587507685 RZAUVHJDCZTKKH-QHCPKHFHSA-N 433.458 5.327 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Br)s2)N1 587845363 DWAWOXMIKPIGLN-FVMDXXJSSA-N 444.167 5.104 30 1 IKEF COc1ccc(Cl)cc1C#CCc1cc(Br)cc(Br)c1O 587898514 LYVGYLVJGHDBRC-UHFFFAOYSA-N 430.523 5.173 30 1 IKEF CCCCCCCCNC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O 653894833 TWYWJVXULCVKBA-DNLODUJGSA-N 439.684 7.088 30 1 IKEF CC1(C)C[C@H]2[C@H](C=C([C@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)[C@]3(C=O)C[C@]23C)C1 962700154 FVSLRDDKDLEFMA-AIWOPLNCSA-N 439.640 5.818 30 1 IKEF CN1CCc2c(Br)cccc2[C@@]12C(=O)C(Cl)=C(Cl)C(Cl)=C2Cl 963278890 CWAUMPUVRFKKAP-OAHLLOKOSA-N 441.967 5.093 30 1 IKEF N=c1[nH]c(-c2cccc(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2C(F)(F)F)s1 1857757099 HWKYRJMHDGNBPL-UHFFFAOYSA-N 434.336 5.630 30 1 IKEF C=C1CC[C@@H]2[C@](C)(CC[C@]3(C)O[C@H](C=C(C)C)C[C@]23C)[C@H]1Cc1c(O)c(C)c(C)oc1=O 2356327811 JCMQWUXCWUAYCA-IQUKWZJBSA-N 440.624 6.407 30 1 IKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@@H](CNc2ccccc2)C1)[C@H](N)C=O 2356710617 LINFFYGFWKLTCJ-SWUOCOAZSA-N 434.668 6.066 30 1 IKEF C=C[C@@](O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356787661 BOOUIWAJFJYXPD-JFOGBERZSA-N 442.684 6.095 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@@H](C)[C@@H](O)CC=C(C)C)c1 2356824109 GSHSDUNDUIODHM-AMGIVPHBSA-N 442.640 6.627 30 1 IKEF COc1cccc([C@H]2N=NC(C3=C(O)c4ccccc4C3=O)=C[C@@H]2c2ccccc2)c1OC 22341101 UIFMZEGUWGBGMX-HYBUGGRVSA-N 438.483 6.044 30 1 IKEF biogenic C[C@H]1[C@@H]2Cc3ccc(N=C(c4ccccc4)c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1 27981535 NNCHBNDFXOMUBO-ACXWPOHUSA-N 434.627 6.790 30 1 IKEF CC[C@@]1(C[C@@](O)(Cc2cc3c(C)cc(C#N)cc3[nH]2)C(F)(F)F)CCCc2ccccc21 28826144 REOSGJSLYJEKCA-DQEYMECFSA-N 440.509 6.258 30 1 IKEF C=CCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(NC(=O)CCCCC)ccc21 29473141 BCAMIZHAPSZMID-UHFFFAOYSA-N 434.536 5.644 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OC)C[C@@H]1O 29489771 OPONXDUIGBNYHS-JJWMBMNSSA-N 430.673 6.359 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2)o1 33414371 JHZCXWFOTHJWTD-QRUUQNQBSA-N 441.439 5.227 30 1 IKEF CC(C)C[C@@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43070473 DAZGBWZWTXJDJO-FQEVSTJZSA-N 429.355 5.183 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H](C)O)NC(C)=O 43706210 HUAQRDAJXAVEAH-RSXGOPAZSA-N 427.714 6.930 30 1 IKEF CCCCCCCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 44201648 ZDBREUJGJZSGEB-NLRVBDNBSA-N 429.557 5.910 30 1 IKEF C=CCCCCCCCCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O 71294619 FJBSIBYABSUYDV-BWAHOGKJSA-N 434.532 6.524 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255280462 XHOGEOQSRLNKKB-OOLNHLQJSA-N 442.728 6.997 30 1 IKEF COc1cc2c3c(c1)O[C@@]1(CC[C@H]4[C@@H]5CCC6=CC(=O)CCC6=C5CC[C@@]41C)[C@@H](C2)C3=O 587446237 BFKKPGKWSZZUJU-HVTZTZCHSA-N 430.544 5.387 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc3cc(Br)ccc3o1)CC2=O 587461517 XOJOETDUOPDXJS-JOCHJYFZSA-N 440.293 5.628 30 1 IKEF C=C(C)COCCNc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587574614 XXQVBDFKONYIHI-SQHAQQRYSA-N 445.515 5.274 30 1 IKEF Cc1c(-c2cc(F)cc(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625211 BUFYHROKYQPJLH-UHFFFAOYSA-N 440.156 7.083 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2cccc(C(F)(F)F)c2)N1 587713361 NJQSXCYRNOAICW-RHXQLXPWSA-N 430.239 5.165 30 1 IKEF Cc1cccc(OCc2ccccc2)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880231 UFWLZXWJSUICTJ-UHFFFAOYSA-N 438.354 5.591 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2nc(Cl)c[nH]c-2n1 587963056 NKOIRXHQMZOMNS-JDNRXJNKSA-N 429.008 5.895 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C(C)(C)C)c2[nH]1 587964597 DQQSGNLJJDSZME-UYXBEKJHSA-N 448.695 7.797 30 1 IKEF C[C@@H]1CC[C@@H]2[C@](C)(C=C[C@@H](C)[C@]2(C)C=CC(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)C1 2356324264 PUXIVBOHLPMCTR-ZKGQDMEQSA-N 447.575 6.259 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356488405 LDXYVHVIONPLOC-IIPKDGPBSA-N 442.728 6.996 30 1 IKEF CC(C)[C@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356681293 PHSZAZSSTVAOCG-HYLNWQCJSA-N 440.668 5.416 30 1 IKEF C[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@]3(C)C[C@H](O)[C@]2(C)C[C@@H]2O[C@]21C 2356768150 MGMHZMXSQXUWHL-WSSBCGFPSA-N 444.700 5.817 30 1 IKEF COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)c(F)c1 28473470 KDUJQPAUJAOPJP-UXBLZVDNSA-N 447.550 5.955 30 1 IKEF Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1 34799984 QTJJFCPBQRQZAR-UHFFFAOYSA-N 429.882 5.992 30 1 IKEF CCCCCCCN(CCCCCSc1ncn[nH]1)C(=O)Nc1ccc(F)cc1F 36330898 FCFUGIRPFMYASS-UHFFFAOYSA-N 439.576 5.850 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C[C@@H](O)CO)OC 38143148 GQZXLVIWYCWCSJ-JWQCQUIFSA-N 448.778 5.646 30 1 IKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C(F)(F)[C@@H](O)C[C@@H]1O 38791675 QVGZNWYNOVNFGG-DXRVIWARSA-N 436.627 6.835 30 1 IKEF CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CC[C@H]1O 40917668 TVYJUATUYSOJRR-QSBSWOEUSA-N 432.404 6.360 30 1 IKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COCc1ccccc1 43463227 ZLWMZXIMXWOHBG-MHZLTWQESA-N 446.720 6.908 30 1 IKEF C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCCNC(=O)c1ccc(N(C)C)cc1 73224319 LCRGOGGGWKWZQW-DNQXCXABSA-N 428.617 5.501 30 1 IKEF C=CCN(CC=C)c1nc(NC[C@H](C)c2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067139 HFZNPOUNMZXFPW-IBGZPJMESA-N 431.540 5.067 30 1 IKEF COc1nc(C/C=C(\C)C/C(C)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 238768222 XOTNBTWLMWQADF-HNYXIOMZSA-N 445.600 5.059 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255236363 MQYXUWHLBZFQQO-NNENYQEDSA-N 426.729 8.025 30 1 IKEF C=C(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C 255266216 SPNKMBYYYRRZPV-JHOGMOBVSA-N 442.728 7.594 30 1 IKEF CCCCCCCCCCCC[C@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991410 MCSYHPVOLGNIKR-FQEVSTJZSA-N 441.615 8.103 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(-c3cccc(C#N)c3)cc2)N1 587733117 NQYNFUOMUOTZPS-OWJWWREXSA-N 435.340 5.925 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1 587902320 QTDYHFDMVBRQEK-UHFFFAOYSA-N 427.283 5.679 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(F)cc2[nH]1 587959143 JJAHDPGIYONMTM-MDZDMXLPSA-N 428.680 9.452 30 1 IKEF CCCCCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1O 653901753 MRMKOFUCDNSWBG-DEOSSOPVSA-N 435.564 6.055 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc2c(cc1OC(F)F)OCO2 963206406 OTTXOUODSIPZIW-HYBUGGRVSA-N 434.442 5.229 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]12C 963227622 JXEXMEWGMJVQMU-VQTJZGLISA-N 427.632 6.521 30 1 IKEF COc1cc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)c(OC)c1 1772641864 DDGNEEHGZPQPFH-MDZDMXLPSA-N 446.528 5.523 30 1 IKEF C=C1CC[C@@H]2[C@](C)(CC[C@]3(C)O[C@H](C=C(C)C)C[C@]23C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356327812 JCMQWUXCWUAYCA-LCYYLMNKSA-N 440.624 6.407 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(C=C4[C@H](C(C)C)CC[C@H](C)[C@@H]4CC3)C[C@H]2C(C)C)C1(C)C 2356501313 VBRJBFPGRNHVMG-XKKSFHEJSA-N 440.668 7.240 30 1 IKEF C[C@@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356531394 XPBBMGKNBSHXLB-XGBAOLAVSA-N 447.619 5.855 30 1 IKEF C=C(CC)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356566623 NLVGXXWYWDSDAW-WQCNTHEPSA-N 426.729 8.335 30 1 IKEF C=C(C)[C@H]1[C@H](O)C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356577734 NVVNESBGININNL-PCWOGOHISA-N 440.712 7.204 30 1 IKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(O)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356690731 ICPVNAOPPUKXIS-MBTMIIKVSA-N 442.684 6.300 30 1 IKEF C/C(=N\O[C@@H](c1ccc(OCc2cc(-c3ccccc3)on2)cc1)C1CCCCC1)C(=O)O 13557858 ULRGTCVDTMDYOD-RPUKTSEFSA-N 448.519 6.019 30 1 IKEF N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccccc1Br 13558011 DMMQTLBLUKOVDU-IBGZPJMESA-N 444.306 5.166 30 1 IKEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccc(F)cc1 14943999 KHGVTTDVOXVNCE-PZJWPPBQSA-N 437.820 5.230 30 1 IKEF CC[C@]1(C[C@@](O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21 28826149 CUMVJZLXAHCFDC-RPWUZVMVSA-N 426.482 5.950 30 1 IKEF CCCCCCCCCCCCC[C@@H](C/C=C/CCC(=O)N[C@H](CO)COC)OC 85882008 GSYGVFBYRIDTHY-JVIRWLPMSA-N 427.670 5.553 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(-c4ccccc4)on2)[C@]13C(=O)O 102228366 BNXGXIUQUPEBMW-ZQRSSGDOSA-N 445.559 5.518 30 1 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C\C)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12 103562765 XTQQLVJPORCMAK-TZLVTYQKSA-N 430.585 5.206 30 1 IKEF biogenic,in-vitro C=C[C@H](CCCCCC)[C@@H]1C[C@H](CCCCCCCCCCC)O[P@](=O)(OC)O1 195217771 OFCMGUJOQUSWEE-MSCBGTKOSA-N 430.610 8.609 30 1 IKEF C=C[C@@]1(c2ccc(CCCCCC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814305 GVAGLQGCFCBEJP-XDHUDOTRSA-N 430.405 6.675 30 1 IKEF Cc1cc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)c(C)n1-c1ccc(C#N)cc1 961614923 OLMKWJOXXYKQAN-QHCPKHFHSA-N 432.365 5.496 30 1 IKEF CCOC(=O)[C@]1([C@@H](C#N)c2ccc(Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962664238 IQNXJFNBNRASNY-JYFHCDHNSA-N 430.935 5.218 30 1 IKEF C=C(CCCC)[C@@H]1c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963930479 ZLHGETNKUYXNNA-HXUWFJFHSA-N 425.964 5.616 30 1 IKEF N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCOc5ccc(F)cc54)ccc3c2)cc1 1772639310 DARCSDZCDGRZQO-HSZRJFAPSA-N 439.446 5.291 30 1 IKEF CCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N(C)C 1857538640 SWNKZXNMVKMGEF-UHFFFAOYSA-N 438.705 7.936 30 1 IKEF COc1cc([C@H](CC=C(C)C)SCC=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857634073 YVPKGVWMZXVHSM-AXCRZYHCSA-N 430.570 5.727 30 1 IKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C1CCCCC1 2356729141 JEPUIYALBFAVBZ-IOKRNJDGSA-N 426.685 7.056 30 1 IKEF COc1ccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)cc1 13559178 DRIXLVGOZDWKFA-HHHXNRCGSA-N 434.499 5.145 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)ccc23)c(Cl)cc1Cl 14945504 PPMGEAINPKOHGX-UHFFFAOYSA-N 444.321 6.565 30 1 IKEF CCCCCCCCCCCCc1c(C)n(O)c2ccc(OCCN(C)C)cc2c1=O 58574691 RBLCPTRHSNJRSM-UHFFFAOYSA-N 430.633 5.951 30 1 IKEF Cc1ccc(CS(=O)(=O)/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1 64510366 BONPKYGTJUPLKN-BUVRLJJBSA-N 438.976 6.104 30 1 IKEF Cc1ccc(CS/C(=C/c2ccccc2F)C(=O)c2ccc(Br)cc2)cc1 64553224 QMJWYJRPPQEPBF-HYARGMPZSA-N 441.365 7.054 30 1 IKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C(C)(C)CCC(C)(C)O)C[C@H]1O 72317229 MDKIZGHFZJHYNK-DVEMTOOJSA-N 444.700 6.341 30 1 IKEF CC(C)c1ccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73313555 XBCHHMFFTTYQSI-HSZRJFAPSA-N 427.935 5.877 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C(C)=C(O)C1=O 85881527 RBCSSMLYHHOVJH-UHFFFAOYSA-N 432.689 8.719 30 1 IKEF biogenic CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937321 FFKIQLXJMQUBQZ-AQYDVDJYSA-N 426.685 6.980 30 1 IKEF endogenous,in-man C=CCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3[C@@H](C)C[C@@H]12 169316343 UKZQKDJVXGRIRE-CSCWYAJESA-N 441.744 7.731 30 1 IKEF C/C(=C/Cc1cc(O)cc(C)c1O)CC1=C2C[C@@H](O)C(C)(C)O[C@H]1C(C)(C)CCCC2=O 238768614 WXFPZMDPYITLJE-HLBKONEQSA-N 442.596 5.289 30 1 IKEF Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=N/NC(=S)Nc2ccccc2)cc1 299860380 JFNBNFIYEATEJE-WGOQTCKBSA-N 425.561 5.477 30 1 IKEF COc1ccc(C=Nc2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587507041 QRRAAXTYNMZJHH-NDEPHWFRSA-N 425.528 6.205 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1c(OC(C)C)cccc1OC(C)C 587901687 NFFJIJOZKAPFJO-UHFFFAOYSA-N 434.963 6.990 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc3c(c2[nH]1)CCCC3 587965380 RQGQBJQOSSXYCT-KDZFWDSWSA-N 446.679 7.378 30 1 IKEF O=C(/C=C/c1ccccc1)c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1 1772593905 RDBBCPGTQIGHOU-NTEUORMPSA-N 437.370 6.216 30 1 IKEF C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O 1857558477 JFMPMCPHPGDCGL-ZVBLBKCWSA-N 446.612 7.002 30 1 IKEF COc1ccc(S(=O)(=O)n2cc(Cl)c3cccc(-c4ccc(C#N)c(F)c4)c32)cc1 1857761245 YNFJAVDZJSUUNB-UHFFFAOYSA-N 440.883 5.218 30 1 IKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@H]2C)c(C)c(O)c1OC 2356411141 XOTNBTWLMWQADF-ZFXPPDBESA-N 445.600 5.059 30 1 IKEF C=C1CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]32C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356752406 MKMUDYNDORLZBX-LOAFAOCCSA-N 426.597 5.500 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(C)(C)O)C[C@@H](O)C[C@@H]1O 3925432 HBJLYKUXVNXCRG-YMUZUNFMSA-N 426.641 5.647 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)c(-c2cccc(Cl)c2)n1)c1ccc(C#N)cc1 13489592 QXYYIUKVUKRLDO-VWLOTQADSA-N 439.906 5.185 30 1 IKEF CC(C)CC[C@@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 28088766 VBKMUVJFDXBWIW-KSODJVEDSA-N 441.612 5.492 30 1 IKEF Cc1cc(-c2ccccc2)nc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn12 28948311 DCDVOHTWWPDDQH-UHFFFAOYSA-N 428.417 6.415 30 1 IKEF COc1ccc(-c2cncc(C#N)c2Nc2cccc(OCc3ccccc3)c2)cc1OC 40952642 GYHPISRZZPTKGK-UHFFFAOYSA-N 437.499 5.960 30 1 IKEF N#C[C@H](OC(=O)[C@]1(c2ccccc2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1 64624462 LSFUGNKKPMBOMG-JTHBVZDNSA-N 438.310 6.102 30 1 IKEF in-vitro Cc1ccc(C)c(OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1C 68573691 YUUBUEFMMZVREE-NSHDSACASA-N 448.228 5.552 30 1 IKEF biogenic C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 86050594 KHTIDRXPXMOVDL-QJTMEEEXSA-N 436.603 5.648 30 1 IKEF CC(C)(Oc1ccc(CCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O 95559560 DYZWQRFFNWBPHH-LICLKQGHSA-N 430.500 5.446 30 1 IKEF C/C1=C\[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@H]2[C@H](CC1)C2(C)C 101909999 NQXSTPNIDYJOBI-GHZVEZLISA-N 448.603 5.526 30 1 IKEF Cc1cccc(Oc2ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc2Cl)c1C#N 146002063 XZFXFBHFNMTUKQ-UHFFFAOYSA-N 425.960 5.351 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CCC2CCCCC2)[C@]13C(=O)O 195380962 LQUKWTCDEQXJKA-NNFLPMNCSA-N 442.640 5.632 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@]2(O)CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O 238785211 OSDBFYYNQOZBLN-DWRZOGNUSA-N 442.684 6.239 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255222539 KFZWTDMJABGTQG-AWEPJTGNSA-N 426.641 5.625 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255259915 PTHAFFCJPZUCOQ-QLJZHADASA-N 440.712 7.204 30 1 IKEF N#CC[C@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545752 HKROHPXMWWPXIW-SIKLNZKXSA-N 425.362 5.182 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587794659 PIBKDJSLGABBLQ-OSPHWJPCSA-N 448.420 6.735 30 1 IKEF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 963047969 QSAOVHHZKKVDHZ-MUUNZHRXSA-N 441.575 5.338 30 1 IKEF CCCCCCCNC(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(OC)cc2)cc1 1772582372 GRQFZKAOCIYXKU-UHFFFAOYSA-N 437.609 6.886 30 1 IKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)OCc1ccccn1)C3 1772606410 DAWVIKNSBUQUGK-JOCHJYFZSA-N 449.503 5.087 30 1 IKEF N#Cc1ccc(-c2sc(C3CCCCC3)nc2C(=O)NCc2ccc3c(c2)OCO3)cc1 1857563460 SBZWFCQQHBGNOB-UHFFFAOYSA-N 445.544 5.388 30 1 IKEF Fc1cc(C(F)(F)F)ccc1N=c1[nH]cc[nH]c1=Nc1ccc(C(F)(F)F)cc1F 1911584739 MSCPXPSYMXKPHL-UHFFFAOYSA-N 434.290 5.123 30 1 IKEF C[C@@H](C=O)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356465335 NZUNSIQTLLZQIV-BURYQGNLSA-N 440.712 7.492 30 1 IKEF C[C@@H](C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356655414 FLXGQVORCKAMPM-LKBATLHFSA-N 442.728 7.284 30 1 IKEF CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3[C@@H]([C@]4(C)CO4)CC[C@]3(C)CC[C@]21C 2356674241 AIGGYZGIEJLNPJ-LMDMBFKFSA-N 438.696 7.366 30 1 IKEF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 8450297 SZUCLMZJPRLPRT-IBGZPJMESA-N 429.944 5.868 30 1 IKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)[C@H]1C#Cc1ccccc1 26578020 VTVFRXLORHVHKL-WWCBRRATSA-N 443.543 5.688 30 1 IKEF CCc1cc([C@@](C#CC2CC2)(OCc2c(F)cccc2Cl)C(F)(F)F)c(=O)[nH]c1C 26837242 WRVPEPXWRIRSAM-OAQYLSRUSA-N 441.852 5.426 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H](O)[C@H](C)CC[C@H]12 31861967 NXAIHHHELDCRMP-OMRFNRFSSA-N 446.628 5.837 30 1 IKEF CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](CO)(COC(C)=O)OC1=O 34800396 HRDMQXHVDZIOGQ-SLNWEZCCSA-N 436.633 6.191 30 1 IKEF O/N=C1\CC2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)C2 40766680 CKYSOCLMHFBSBC-YOPAUVNUSA-N 443.418 6.729 30 1 IKEF Cc1ccc(S(=O)(=O)n2c(-c3ccc(C#Cc4ccccc4)cc3)nc3ccccc32)cc1 40892543 RPIZLSUUPFUFAK-UHFFFAOYSA-N 448.547 5.649 30 1 IKEF N#C[C@@H](OC(=O)[C@]1(c2ccccc2)CC1(Cl)Cl)c1cccc(Oc2ccccc2)c1 64624465 LSFUGNKKPMBOMG-FYYLOGMGSA-N 438.310 6.102 30 1 IKEF in-vitro N#Cc1c(Sc2ccccc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 72117131 BSVSJRNEHVWPNC-UHFFFAOYSA-N 446.000 7.112 30 1 IKEF CCOc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12 95594614 HUXLUQPBHIGMRV-UHFFFAOYSA-N 448.935 5.282 30 1 IKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CC)CCCC)n1 104929508 YQJGHCRYPGGPBL-UHFFFAOYSA-N 429.609 6.071 30 1 IKEF N#CCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 114965430 LDVDSINCCXDIHO-UHFFFAOYSA-N 427.429 6.931 30 1 IKEF CCCCCCCCCCC/C(NCCCOC(C)C)=C1\C(=O)[C@@H]2CCCC(=O)N2C1=O 169309213 YETHOXSMXCUELG-JDSGXEOOSA-N 448.648 5.057 30 1 IKEF CCCCCCCCCCCCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21 169346472 VGKARTAXPRCYKE-UHFFFAOYSA-N 436.592 7.044 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CN(C)C2CCCCC2)[C@@]13C(=O)O 195027470 CJJMPPIJFMLDFT-ONMCAXRJSA-N 427.629 5.176 30 1 IKEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)C[C@H]2c1ccccc1)OCO4 473083676 PFRJZRVFRYEUFK-FCHUYYIVSA-N 441.527 5.330 30 1 IKEF FC(F)(F)Sc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910862 SXHCRKXIVFADOI-HXUWFJFHSA-N 426.504 5.824 30 1 IKEF N#Cc1ccc(C2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587337457 OFEIQSBDEGHGJW-ZUQPMPHSSA-N 427.475 5.858 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4ccc(OC(F)F)cc4)c3C)c(C#N)c2c1 587641997 LEGRHPMYIBOZOM-HNNXBMFYSA-N 433.502 7.229 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C#N)c2cccc(C(F)(F)F)c2)N1 587718456 YZOLRXBOUWQFSY-QEIWDELWSA-N 427.239 5.490 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587744044 YRAAWASFHGAOMN-MCMMXHMISA-N 441.300 5.255 30 1 IKEF C=C1CC([C@]2(CCCCC3OCCO3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1 587831636 IKHXXGXXZSOBKP-QRQCRPRQSA-N 438.381 5.217 30 1 IKEF CC(C)(NC1CCC1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885274 YEPBDKCYGJHCRI-UHFFFAOYSA-N 429.391 5.081 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(C(F)(F)F)cc1O 587893185 WJFFFUOSIYRDPQ-UHFFFAOYSA-N 436.644 5.082 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(F)cc1Br 587893743 BBQFBAVNLBYQFA-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF CC(C)(C)C(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897581 KKNWJAMXQVCTAT-ZHACJKMWSA-N 434.388 5.394 30 1 IKEF N#Cc1ccc([C@@]2(c3cccc(CN4CC=CC4)c3)c3c(F)cccc3C[C@H]3CCCN32)cc1 963097809 HPXIUZLMDVVVFQ-POURPWNDSA-N 449.573 5.382 30 1 IKEF CC1(C)OB(c2ccc3c4c2N(CC4)[C@]32CC3(CCCCC3)Cc3ccccc32)OC1(C)C 963162554 XNDGTANIYOAGHN-LJAQVGFWSA-N 441.424 5.502 30 1 IKEF CCc1ccc(OCc2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)o2)cc1 963190434 FVBUVVNPBHYMNG-JDXGNMNLSA-N 448.566 6.633 30 1 IKEF CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc(Cl)ccc2-n2c1nc1ccccc1c2=O 1772586209 QXPFUPSHEFJCDA-UGKKDGFFSA-N 440.890 5.165 30 1 IKEF CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(C#N)cc2)cc1 1772592552 LQORGGLOEXOHMW-DQSJHHFOSA-N 426.560 5.230 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(C=C4[C@H](C(C)C)CC[C@@H](C)[C@H]4CC3)C[C@@H]2C(C)C)C1(C)C 1857754117 VBRJBFPGRNHVMG-XZIIXWOLSA-N 440.668 7.240 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)c1ccccc1 2356620419 RSZHYTMCURJIHZ-YPZLOKHQSA-N 434.576 5.561 30 1 IKEF CCCCCCC[C@@H](CCC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccc(O)cc1 2356743811 DUAHGPRCUDKXJO-GMAHTHKFSA-N 425.593 5.739 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356787659 BOOUIWAJFJYXPD-DGZOBPLKSA-N 442.684 6.095 30 1 IKEF Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc(C(F)(F)F)c1C(F)(F)F 36286361 FAKBYZUYUMQQBO-UHFFFAOYSA-N 439.281 6.206 30 1 IKEF CCC[C@@H]1C(C(=O)SCCc2ccccc2)=C(C)NC(c2ccccc2)=C1C(=O)OCC 40401650 SUYKVUOLPAAYLK-JOCHJYFZSA-N 449.616 5.757 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@@H](O)CO 44117298 OZXPGWNBRLSTAI-UNMCSNQZSA-N 428.610 5.313 30 1 IKEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccc2ccccc2c1 95587243 MDAFFGYMJITHJV-PMERELPUSA-N 443.526 6.196 30 1 IKEF CCOC(=O)N1C(=S)N(c2ccc(C)cc2)C2(CCCCC2)/C1=N/Cc1ccccc1 95872977 OIBVQWPKTUTHQW-ROMGYVFFSA-N 435.593 5.860 30 1 IKEF CC1=CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C 95909886 AVQRRLINRHUOJJ-CZRKZADTSA-N 438.696 7.124 30 1 IKEF biogenic,in-vitro CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2cccnc2c2ccccc12 169339233 JKVJRLQHRUOPOY-MUUNZHRXSA-N 434.668 7.664 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)[C@H](CC(=O)O)C[C@]4(C)[C@@H]3CC[C@]12C 261101989 GODXGULNSXIFDG-DBIKNKINSA-N 442.684 7.298 30 1 IKEF COc1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc(Cl)c1OCC(C)C 587045063 ZPXAGPPUAADOFR-UHFFFAOYSA-N 434.721 5.561 30 1 IKEF N#CC[C@]1(c2cc3ccccc3s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370379 ASBIEHIWRJMGRX-ILBGXUMGSA-N 429.472 5.914 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587708705 ZIBOTQUWBNHKSH-XUOSJQGZSA-N 444.135 5.335 30 1 IKEF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208355 STKVEANPINYNLS-RSXGOPAZSA-N 448.925 5.409 30 1 IKEF N#CCCCCCCC=CCCCCCCCCCCCCCCCc1ccc(C=O)[n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c1[nH]c2ccccc2c(=O)c1C(=O)OCC 44405541 QIAFIRCVURSDHJ-UHFFFAOYSA-N 427.629 7.339 30 1 IKEF CC(C)=CCC[C@@H](C)CCC[C@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 84616707 WVKGCOFYKKJMIS-KSVLJPARSA-N 448.691 9.078 30 1 IKEF CC(C)Oc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(N2CCCC2)cc1 96176810 DUTWNBNXQVYBQW-DEOSSOPVSA-N 448.563 5.199 30 1 IKEF CCCC[C@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 100992755 MKMXEOIBEFRGOU-MCOWTGCCSA-N 427.585 5.246 30 1 IKEF CC(=O)/C=C/C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937296 WNTCMDLOMSFFPE-LMDYXTRJSA-N 426.685 6.958 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24O3 169321958 WFEVLBCTRWFQCC-NVIGVCJASA-N 448.688 7.535 30 1 IKEF N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@@H]4CC[C@@H]5CCCC[C@H]5C4)cc3)nc2c1 254013442 RNDUTQGBXOLVIB-RCZSKKKRSA-N 429.520 5.680 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@]12C)C(C)C 255214689 HDXVMNXZJASMLL-DDLQGTKLSA-N 440.712 8.126 30 1 IKEF CCCCCCCCCCCCCCCCO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1 299868831 SKWYYGFUDVULTB-YKGWIAGDSA-N 442.577 7.545 30 1 IKEF Cc1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2n1 586979293 WBZGQMGDQOMANW-UHFFFAOYSA-N 440.732 5.795 30 1 IKEF FC1(F)Oc2cc3nc(CCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[nH]c3cc2O1 587110646 FHAJJITZOVVMSE-UHFFFAOYSA-N 438.274 5.707 30 1 IKEF CCCCCCCCOc1cc2nc(CC3CCCCCC3)[nH]c2cc1Br 587960451 JBFYFNLZZIFSPN-UHFFFAOYSA-N 435.450 7.578 30 1 IKEF N#CCCCCC[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968681 DHFOQDSCXDFAHS-AVRDEDQJSA-N 436.861 5.074 30 1 IKEF C[C@H](c1ccc(S(C)(=O)=O)cc1)[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963206334 OSBFSWNOYJLJDD-PBXQCXKZSA-N 430.573 5.058 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1OCc1ccncc1 963208878 UNILCRVRZARXTQ-YTMVLYRLSA-N 431.539 5.873 30 1 IKEF CC1=C(c2cc(C(C)(C)N3CCCCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CCC[C@@H]1C 1772632843 MCNFVPWIITXRJM-SFHVURJKSA-N 445.611 5.848 30 1 IKEF C=C(CCCC(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C 2356516887 NPIVGUZJVICOLJ-DAONSVOKSA-N 428.745 8.415 30 1 IKEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356698002 ADJIOBLYKGQIDH-VOCAVJERSA-N 430.629 5.006 30 1 IKEF CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356734699 LCHQKKCWNVVBHJ-ACSTWQOUSA-N 441.656 5.552 30 1 IKEF [N-]=[N+]=Nc1ccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccc(N=[N+]=[N-])cc3nc2c1 29245203 AACPKDTWSSRCPO-UHFFFAOYSA-N 431.441 5.663 30 1 IKEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(Cl)cc2)CC1 53298104 AQVOWTXKUDMCNK-DXWFFUGYSA-N 436.065 5.584 30 1 IKEF CC(C)Cc1ccc([C@@H](C)C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1 82158102 XPHGQUBMKGTFJC-LBGKPPMZSA-N 428.576 6.411 30 1 IKEF CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCCCCCCC 85894691 MCNHEEYFWXJRCA-UIOOFZCWSA-N 441.741 7.056 30 1 IKEF biogenic CCCCCCCCCCCC[C@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)O 100051088 CHHPAKDBYQWWTL-DEOSSOPVSA-N 434.617 7.052 30 1 IKEF CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 135605782 GWBCZBYZTOXJFQ-YRHMJOFDSA-N 426.685 6.980 30 1 IKEF CC1(C)O[C@H]1C(=O)/C=C/[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255207772 DUEPOPBOMAZDCG-QYBRWQKJSA-N 438.652 6.463 30 1 IKEF CSc1sc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919570 BDIPUQHXEGQKRG-UHFFFAOYSA-N 446.406 5.374 30 1 IKEF Cc1cc(Cl)cc2c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-c3ccccc3)[nH]c12 587624757 ULBDAGYNIRHWOM-UHFFFAOYSA-N 437.742 6.812 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587695368 NIUFXRWPMSTGGR-RJVCPDIVSA-N 428.132 5.778 30 1 IKEF CC(C)Oc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886432 QBIDGXYDXJOPPM-UHFFFAOYSA-N 426.343 5.644 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(O)nc(O)nc2[nH]1 587959442 LZHLNVLZQJXGBM-KTKRTIGZSA-N 444.664 7.514 30 1 IKEF CC(C)C1=CC2(C=C(C(C)C)C1=O)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962645064 RZBNSKIBKNONHY-XMMPIXPASA-N 426.604 5.376 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@@]3(CC[C@@]45[C@H](C)CC[C@@H](C(C)C)[C@@H]4[C@@H]35)C[C@@H]2C(C)C)C1(C)C 1857647332 XBSMHEDXNOIMGC-HDQTYBOESA-N 440.668 6.929 30 1 IKEF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@]3(C)CC[C@]2(C)CC1=O 2356285355 FLGCQFQUEPUAMZ-HRPYZRBZSA-N 440.712 7.348 30 1 IKEF CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]34C)[C@@H]2C1 2356416665 BMBYWLPZWQBCDV-WYNDOLHYSA-N 438.652 6.345 30 1 IKEF C[C@H]1C(=O)O[C@@H]([C@H](O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)[C@@H]1C 2356732499 UISXVQNCBCKQHL-UJYDQFBJSA-N 440.624 5.105 30 1 IKEF C=C(CCC(=C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356775034 GMDDVZLQGXLMTM-STVHUBKCSA-N 436.724 8.543 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC=C3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356807338 WGNIXJBVYYACQC-QBYDJZCWSA-N 436.592 5.234 30 1 IKEF CCOc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)cc1 13559179 RWTBJMBEVNIOKF-NDEPHWFRSA-N 448.526 5.535 30 1 IKEF CCc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1 29127195 HWWHBMSPDCIMAR-UHFFFAOYSA-N 448.555 5.861 30 1 IKEF COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=N\c2ccccc2)c2ccccc2C)n1 29311413 PXAOXBVDQLGDSL-PNHLSOANSA-N 429.907 5.925 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(C)=O 59206861 OKLRTFWIXZQBRC-WCWDXBQESA-N 448.820 11.294 30 1 IKEF in-vitro Clc1ccc(-c2n[nH]cc2/C=N/Nc2nc3cc(Cl)cc(Cl)c3o2)c(Cl)c1 95587452 UIQUOCIBOFTUAG-HCGXMYGOSA-N 441.105 6.278 30 1 IKEF N#C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1c1nc(-c2ccccc2)cs1 95864485 HVCGEQUHYDVYIT-GVAUOCQISA-N 441.531 5.473 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C 100308570 XXXQDPROWGQIIR-UHFFFAOYSA-N 436.853 12.195 30 1 IKEF CCCCCCCCCCCCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12 141606054 INOUAYJXXCWXDA-UHFFFAOYSA-N 435.696 9.749 30 1 IKEF N#Cc1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc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c2ccc(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327870 SAYKMTUPMUWFJP-GGAORHGYSA-N 442.273 6.006 30 1 IKEF C[C@@]1(c2cccc(-c3cccc(C#N)c3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332812 DQDBBMNVJWXFDF-PXJZQJOASA-N 449.481 6.344 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587733712 RWFPESZJLXGAQO-QKFKETGDSA-N 439.303 5.425 30 1 IKEF C=CCOc1ccc2ccccc2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587802095 PVFYWSWDLNSLLS-PSLXWICFSA-N 426.329 5.930 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 618016596 HOQNJZPBTGGUJJ-HDTVGXICSA-N 445.559 6.273 30 1 IKEF C=C1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 2356375227 WJLHNBLWQUYSAS-VJPWFBHZSA-N 444.612 5.212 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]([C@H](C)CC)C(C)(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356411153 XRMAXWTVSHRVBY-GWFSRGPYSA-N 428.701 8.285 30 1 IKEF COc1ccc2c(c1)C1=NC(=O)N(N=C[C@H]3CC=C(CCC=C(C)C)C[C@H]3C)C(=O)C1=N2 2356810146 AWVCFFWCLYVXSF-SJLPKXTDSA-N 432.524 5.237 30 1 IKEF Fc1c(F)c(F)c(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)c(F)c1F 13734788 WMWPFWRWNRYMSN-UHFFFAOYSA-N 443.485 5.382 30 1 IKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 29544696 QGPIUZIWMRUUCS-GGVBVLKCSA-N 438.696 7.556 30 1 IKEF CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](CO)(COC(C)=O)OC1=O 34800442 HRDMQXHVDZIOGQ-VCRKVPRNSA-N 436.633 6.191 30 1 IKEF CC(C)(C)CC(C)(C)N=C1Nc2ccccc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 36383157 WPCFYEASPTZGJX-PAWWLMEWSA-N 436.644 5.687 30 1 IKEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 40828177 WAYCLHBGCKVTIH-NYYWCZLTSA-N 435.115 5.192 30 1 IKEF Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1Cc1ccccc1 49111381 HWHMKENFWONUJL-FOCLMDBBSA-N 437.543 5.211 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] 53312453 XROJGKMFAAGALH-UHFFFAOYSA-N 429.392 5.399 30 1 IKEF N#CC1(c2ccccc2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl 101196030 BOSGQVHMGISLBE-NHCUHLMSSA-N 447.409 7.171 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 255284915 YPGFCKKNIMIJPA-XYRVXZNLSA-N 440.712 8.119 30 1 IKEF FC(F)(F)Oc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Cl 586910386 ORQYEYDPRKEMMC-HXUWFJFHSA-N 444.881 5.764 30 1 IKEF C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333541 WHGUVQPZQAMHCE-HOCLYGCPSA-N 440.286 5.482 30 1 IKEF N#Cc1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cc1 587570832 JOQUZQMQGDUFJD-RPLLCQBOSA-N 435.435 5.759 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)N1 587817723 ANLBJQWTDKWYTF-NPMABZOXSA-N 434.393 5.845 30 1 IKEF Cc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc(C)c1Br 963190279 DVODDZXEMGETIR-ILBGXUMGSA-N 431.377 6.278 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2cc([N+](=O)[O-])ccc21 1857749486 MEXXPMSKSXVKIH-UHFFFAOYSA-N 443.588 5.639 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@]1(C)CCC(=O)O 2356378716 UPKROLOLJKAWPU-ZLTNBHQASA-N 440.712 8.573 30 1 IKEF COC1=C(OC)[C@H](OC)[C@H](CC=C(C)CCC=C(C)CCCC(C)(C)OC)[C@H](C)C1=O 2356406584 ZYUOTGLGTVKSJN-QZNHQXDQSA-N 436.633 5.999 30 1 IKEF CC(C)=CC[C@H]1O[C@]1(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356431093 CHAPWHFNDJQLBZ-BHMAJAPKSA-N 440.712 7.754 30 1 IKEF CC(=CCc1cc(O)cc(C)c1O)CC(=O)C[C@]1(C)CCC[C@@]1(C)C(=O)C=CC(C)(C)O 2356526658 FQAVDMGXIIRPLM-SVBPBHIXSA-N 442.596 5.337 30 1 IKEF C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]12C 2356603564 DTWHUIBEZJGCNK-LGXUPTAESA-N 440.712 7.082 30 1 IKEF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N=[N+]=[N-])cc2nc2c(C)cccc12 26841107 DTAKJBSJVRKEMD-UHFFFAOYSA-N 448.508 5.762 30 1 IKEF CCOc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68573777 ZMJRAVHJWOHEQQ-JTQLQIEISA-N 449.216 5.059 30 1 IKEF biogenic FC(F)(F)c1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1 96915075 DKGDFYAANSZOSL-UVHMKAGCSA-N 442.531 7.673 30 1 IKEF CCC/N=c1\c(N/C(O)=N/c2ccc(Br)cc2F)c(O)oc2ccccc12 103654931 VQWYLVSGGOSCQG-JWGURIENSA-N 434.265 5.008 30 1 IKEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CCC21CCc2ccccc2CC1 169700385 GWWCGICESDTPKG-LJAQVGFWSA-N 448.570 5.081 30 1 IKEF CCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626678 WDCDWQMLXIXCLF-UHFFFAOYSA-N 447.350 6.507 30 1 IKEF Cc1cc(-c2[nH]c3cc(F)ccc3c2C#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 587635093 DDDLLGPSZOUEGP-UHFFFAOYSA-N 439.494 5.051 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2c(F)cccc2Cl)N1 587716031 DDIQDNRTXLTBGV-FTNGCUSPSA-N 425.704 5.437 30 1 IKEF CCN(CCC#N)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587742192 QKCYTLHEPGXBPK-NYHFZMIOSA-N 430.365 5.260 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587769389 GBCZUQRHEYMNQM-LRTDBIEQSA-N 438.300 5.271 30 1 IKEF Cc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587878149 PDAGHUHAPYHBSG-UHFFFAOYSA-N 425.153 5.083 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc1 1857566007 HWYRYFIZYNRXAV-UHFFFAOYSA-N 440.975 5.545 30 1 IKEF N#Cc1ccc(CSc2nc3cc4ccccc4cc3c(=O)n2CCc2ccccc2)cc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c2ccoc2)[C@H]1O)CCC[C@H](C)C=C1OC(=O)C(C)=C1O 2356795544 MEWUANPUSYZACZ-DQLWACAZSA-N 426.509 5.039 30 1 IKEF CCCCCCCOC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 36331544 IYUVUGBSWSXNOM-VWLOTQADSA-N 437.624 7.169 30 1 IKEF N#CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCc1ccc(C=O)[nH]1 49036985 QGDQDPSBJUBCRE-OHNCOSGTSA-N 438.700 9.027 30 1 IKEF CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1Cl 71928362 OENLUNJJUNTBDL-NRFANRHFSA-N 427.972 6.552 30 1 IKEF CC(C)(Oc1ccccc1)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1 103214256 XUVKJQRQFHNNBM-YYADALCUSA-N 431.573 5.981 30 1 IKEF CCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCC 103233732 MSWOTOVQTXFDLQ-UHFFFAOYSA-N 426.818 8.201 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc(C)s2)/C1=C(\O)OC(C)C 104084818 CEUAROQVJUWLET-SJQDLUOESA-N 427.591 6.272 30 1 IKEF C=C(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937179 IXHACUTUTOCSJE-OJIMABQASA-N 440.756 8.415 30 1 IKEF endogenous,in-man CCOC(=O)[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169298952 FRHPCBSWLROSRO-FQPGTKNKSA-N 428.532 5.214 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)O/N=C(\N)c1ccccn1 169343777 SSIWQUANBWXDDI-UHFFFAOYSA-N 425.639 5.530 30 1 IKEF C=CCc1cc(/C=C2\SC(=O)N(CCCC)C2=O)c(OC)cc1O[C@H]1CCCCO1 299840185 VPUCCHBSQCQIAX-URBQWANRSA-N 431.554 5.166 30 1 IKEF Cc1ccc(N=c2c(C(N)=O)c[nH]c3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc23)cc1 473121098 FIZJFZVJFIGJNF-AWNIVKPZSA-N 441.918 5.357 30 1 IKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1 587231327 VXQBKMRLHNVMFK-UHFFFAOYSA-N 438.716 5.525 30 1 IKEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587956443 CCKLDUWWTWCTAM-UHFFFAOYSA-N 439.581 5.279 30 1 IKEF Cc1cc(Br)cc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c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c1c(O)cc(O)c(C(=O)C=Cc2ccc(OC)cc2O)c1O 2356570438 IWBRSPMLMDHTNP-GOSISDBHSA-N 438.520 5.505 30 1 IKEF C=C1[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C(=C)C)CC[C@]43C)[C@]2(C)CC[C@H]1O 2356599442 ZTTWSILEGFVQPN-BUGACHQYSA-N 436.724 8.111 30 1 IKEF C#C[C@@H](O)CCCCCCCCC#CC/C=C\CC#CCCCCCCCC[C@H](O)C#C 14769299 NLZKEVGISUVNBP-QFKJWKQNSA-N 436.680 6.559 30 1 IKEF COc1ccc2nc3cc(Cl)ccc3c(N/N=C/c3ccc(CN4CCCC4)cc3)c2c1 40575514 CMUANURRDQIZGC-LQKURTRISA-N 444.966 6.092 30 1 IKEF CCCCCCCC(=O)O[C@H]1C[C@@H](/C=C/CCO)CC[C@H]1OC(=O)CCCCCCC 43100383 OCMVHHORQREAIF-YULMFSPESA-N 438.649 6.270 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC(=O)C(OC)=C1OC 43366354 IZUDEQLORYTJRY-RTWAWAEBSA-N 444.678 5.992 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 44360551 ZBIUJNBNGDFYLA-ASIYDLSRSA-N 440.668 5.993 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccccc2F)c1 103173012 NEODGHVUBUHHSH-VYJCLQOASA-N 446.474 5.461 30 1 IKEF Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-] 103256024 UPVZUTHLFLWCHA-UHFFFAOYSA-N 439.269 5.777 30 1 IKEF C/C=C(\C)C(=O)c1c(O)c(/C(=C\C(=O)O)c2ccccc2)c2c(c1OC)C=CC(C)(C)O2 118154615 ITDQXOISWWDOGP-GEWDTKJVSA-N 434.488 5.250 30 1 IKEF COc1ccc2c(-c3ccc(Cl)cc3)c(S(=O)(=O)c3cccc(C#N)c3)sc2n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c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1cccc(C(F)(F)F)c1 587626039 QCZZJDFIMRGEMC-UHFFFAOYSA-N 425.294 7.124 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2c([N+](=O)[O-])cccc12 587911301 OXNZLBOBABDCCF-UHFFFAOYSA-N 426.856 5.395 30 1 IKEF COc1cc(Cl)c([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963185298 FCLHYTJIZXVREK-ZEQKJWHPSA-N 432.951 5.744 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)[C@@H]2C[C@H](O)C(C(C)=O)=C[C@@]21C 2356414316 JBPWKIMADBDSID-NFRIYDJMSA-N 430.629 5.473 30 1 IKEF CC(C)=CC(=O)[C@@H](O)C(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 2356567079 GMQYRVFAOONCKK-AHKZPQOWSA-N 426.597 6.134 30 1 IKEF C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1 8666711 YBWXYRXUDPKOHU-UHFFFAOYSA-N 430.555 5.241 30 3 IKEF aggregator CN1C[C@@H]2[C@H](c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 13812949 NITCNTVBKPTKSV-IZDNQLBOSA-N 425.963 5.725 30 3 IKEF C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)csc2c1 13519676 LLPVLKAPTAKNIR-SNAWJCMRSA-N 428.395 6.384 30 1 IKEF N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1c2ccccc2C[C@H]1CN3 40395016 PMPJJFLFQLIMHN-QMHKHESXSA-N 430.433 5.781 30 1 IKEF O=C(NC1=C(c2ccc3oc4ccccc4c3c2)C(=O)c2ccccc2C1=O)c1ccccc1 40951157 RXNYZBYTGTVRLM-UHFFFAOYSA-N 443.458 5.806 30 1 IKEF Cc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Br)cc3)cc2)cc1 73196507 ROXUSHHYYYESEQ-GIDUJCDVSA-N 435.321 6.298 30 1 IKEF CCCCCCCCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)CCCCCCCC 85894681 MCNHEEYFWXJRCA-FTJBHMTQSA-N 441.741 7.056 30 1 IKEF biogenic CCCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100824217 QNKMYIQSQNNCRQ-HTQNTXKYSA-N 441.656 6.613 30 1 IKEF CC1=C2Cc3cc(ccc3O)C(=O)O[C@H](C(C)(C)O)CC[C@]3(C)O[C@H]3C/C=C(/C)[C@@H]2CC1 169296180 XHVNCHKVWKNRKD-DOPHEXMESA-N 440.580 5.245 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]341 194931857 XEEOFGDMYYXUMT-NFXNQSABSA-N 425.613 5.012 30 1 IKEF N#CCC[C@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C(=O)O)c1ccccc1 207471097 GOKYTECWVKNITH-NRFANRHFSA-N 431.444 5.116 30 1 IKEF C=C([C@H](C)CCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255261569 QSYHAGCPWHZNJH-ACFCCJRESA-N 440.756 8.415 30 1 IKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cccnc2[nH]1 586979032 OJNDOROICKZWHU-UHFFFAOYSA-N 426.705 5.487 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)[nH]c2ccc([C@@H](C)CC)cc12 587644058 ZNXZUDKEILLSGY-NBGIEHNGSA-N 438.656 6.755 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCc2ccccc2)c2ccccc12 587910084 JMSHIBBQEMXFEC-UHFFFAOYSA-N 441.914 6.650 30 1 IKEF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189742 DBQSAPKGIPXFBR-PXJZQJOASA-N 449.554 5.488 30 1 IKEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1OCc1ccccc1 1911584881 TYZYSICQEAZVNX-PSKVMURHSA-N 428.484 5.717 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)[C@H](C)CCC(=C(C)C)[C@@H]1CCC=O 2356312377 VNBRFEUEYRHQBM-CCNCKIRNSA-N 426.729 9.554 30 1 IKEF CC=CC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(C=CC(C)=C[C@@H](C)CC)OC=C3[C@@H]12 2356412818 CSVQAYRULZSEOH-AQPXQHBISA-N 442.939 5.102 30 1 IKEF C[C@@H]1[C@H]2[C@@](C)(CC=C3[C@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4[C@@H]4O[C@@H]4[C@@]32C)CC[C@H]1C 2356559324 GOHBPXGGNXNYEV-BSVFVIOQSA-N 440.712 7.012 30 1 IKEF O=C1C=C(C=Cc2ccc(O)cc2)C[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)C1 2356690059 KNBZCYSSOZHKRK-JWQCQUIFSA-N 444.483 5.085 30 1 IKEF C[C@@H]1CO[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@]4(C)CC[C@H]4C(C)(C)C=CC(=O)[C@]45C)[C@@]2(C)CC[C@H]13 2356771313 VOCLEAMVINKHOU-ROAYLOMDSA-N 438.696 7.222 30 1 IKEF N#CC(CCCN1CCN(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 13674289 VPNIQTLKZFUCQM-UHFFFAOYSA-N 429.995 5.752 30 1 IKEF C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 28967268 OPGVEUGCNGNPSX-BDCPAJACSA-N 428.701 6.916 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29238335 WKTIGYIYJKESCJ-XJXMKTNBSA-N 430.673 6.095 30 1 IKEF CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C 36093038 OIRVABZCOMKCDZ-HXUWFJFHSA-N 436.040 5.113 30 1 IKEF CCCCCCCCCCCCCCCC(=O)O[C@H](COC)C[C@@H](F)P(=O)(O)O 43481881 LKADQADNCLDKMS-PMACEKPBSA-N 440.533 5.889 30 1 IKEF Cc1ccc(S/C(=C/c2c[nH]c3ccc(Cl)cc23)C(=O)c2ccc(Cl)cc2)cc1 64521338 PBIWEIVOIPYPHL-FSJBWODESA-N 438.379 7.799 30 1 IKEF CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)Cc1ccccc1 95585839 IODASILGVAPALW-UHFFFAOYSA-N 430.658 5.835 30 1 IKEF CCCCCCCCCCCC[C@@H](C)CCCCC[C@@H](C)CCCCCCCCCC 100303566 MUFPAIKBWCGWEC-IOWSJCHKSA-N 436.853 12.051 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=CC(=O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 253770562 GJRHBVPNSJKQGM-IZLFDMKYSA-N 429.645 6.008 30 1 IKEF N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@@H]4CC[C@H]5CCCC[C@H]5C4)cc3)nc2c1 254013436 RNDUTQGBXOLVIB-KAGYGMCKSA-N 429.520 5.680 30 1 IKEF N#Cc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cc1C(F)(F)F 587183109 RNYZKZGVKBTGRD-UHFFFAOYSA-N 447.585 5.378 30 1 IKEF C=CCc1cccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587220143 QCFQBIACWAVGRE-OAQYLSRUSA-N 449.551 5.381 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc(C#N)cc3)cc2)N1 587742202 QKDLTTGJYQDKPL-LFVRLGFBSA-N 437.312 5.876 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)ccc1Br 587874596 CPSIZGCXDLMLBI-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(F)(F)F 587892717 LMBRCHKXFLHIEX-UHFFFAOYSA-N 430.253 5.121 30 1 IKEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(OC(F)(F)F)c3)[C@H](C)[C@H]21 1772607584 WCHYRMVPAWZPLR-ZJGOIUOUSA-N 438.442 5.055 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23O[C@]24C(=O)C[C@H]2CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C 2356330402 RIYZDCLBHMLZIU-QLYFCHOZSA-N 426.641 6.153 30 1 IKEF CC(C)=CC(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O 2356477715 FPBGDMGTAHIUMI-VUJCXTMASA-N 440.672 5.351 30 1 IKEF CC(C)CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C 199723373 OKIQBSRHXBDWPA-CQSZACIVSA-N 442.552 5.307 30 3 IKEF CCCCCCCCCCCCCCCCC/C=C\CCC/C(C)=C/OC[C@@H](O)CO 85642023 DHOXZZVHZKDVKN-FGGGPQFZSA-N 438.737 8.248 30 1 IKEF CCCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C=C(CCCCCCC)OC=C2C1=O 85835610 ZCUXUVQISKVJGB-HHHXNRCGSA-N 444.612 6.666 30 1 IKEF biogenic CC1(C)CC[C@@]2(C=O)CC=C3[C@](C)(CC[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]2C1 85913191 IFVLEXPVJXHCAY-WSBRXPTPSA-N 440.712 7.348 30 1 IKEF in-man C=C(CC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35C[C@@]12C)C(C)C 95486181 MOKNPKQLTXZSJP-AVUXYQANSA-N 440.756 8.415 30 1 IKEF biogenic,in-vitro COc1ncccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176643 QPZVUBUURWIWIU-QFIPXVFZSA-N 448.544 5.334 30 1 IKEF C[C@@H]1C(=O)O[C@H]([C@@H]2O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H]1C 96933279 JCDWJZKYFNMRNW-XXXHITNPSA-N 438.608 5.122 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)CCC2CCCCC2)[C@]13C(=O)O 101350231 LQUKWTCDEQXJKA-AJBHIFKISA-N 442.640 5.632 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1Cc1c(C)ccc2c1C(=O)C(O)=CC2=O 169335954 KBUOGLWLSYRYOM-WLWUYFJESA-N 436.548 5.310 30 1 IKEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@@H](CSCc1ccccc1)C3=O 473132460 SVGRGXHAICLHTC-OWMCBYCZSA-N 440.649 6.379 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(N[C@@H](CC(C)C)C(=O)O)C1=O 473147465 FNYUBVAHPFICCT-XQAWDPQXSA-N 441.612 5.226 30 1 IKEF C[C@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587187700 JWXAJFVUBHFZOB-CQSZACIVSA-N 436.924 5.311 30 1 IKEF C#CCN(Cc1nc2ccc(C)c(C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194014 XHGYYVZADPBYRC-UHFFFAOYSA-N 435.527 5.564 30 1 IKEF N#CC[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326476 CBQUWQRXBKJHBT-FYYLOGMGSA-N 441.380 5.718 30 1 IKEF N#C[C@]1(Cc2ccc(F)cc2)CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587331465 HEHUEGUFNVAFLO-OIKPOIBNSA-N 445.465 5.705 30 1 IKEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(F)c(F)c2)n1 587507679 RZAUVHJDCZTKKH-HSZRJFAPSA-N 433.458 5.327 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CCCC2)([C@H](C#N)c2ccccc2)N1 587733024 NAJHUNHQAFECIS-ZFUCPZCZSA-N 427.361 5.815 30 1 IKEF CCCCCCCC1(CCCCCCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587814857 WITQLPPWIJPHJG-LJQANCHMSA-N 440.485 8.039 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3cn[nH]c3cc2[nH]1 587965743 WGPNDIAFONIJEL-HHZLVXLISA-N 432.612 6.376 30 1 IKEF CSc1ccccc1-n1cccc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963192092 IPXMMJOVEUUUHL-XCZPVHLTSA-N 435.596 6.412 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356356051 KIILAFJJEYEVJN-ZWWYJORCSA-N 438.652 6.655 30 1 IKEF C=C([C@@H](C)CC)[C@H](C)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356454517 OERZNDZNQUPHIT-ZBOGPXKLSA-N 426.729 8.191 30 1 IKEF COc1c(C)c(O)c(C(C)=O)c(O)c1C[C@H]1C=C(CC=C(C)C)C(O)=C(C(C)=O)[C@H]1C 2356534883 KSKFEKVAJYCWQU-SCLBCKFNSA-N 428.525 5.110 30 1 IKEF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@]12C 2356635406 YSRHZXLRKUQZHV-HCAYKVCGSA-N 426.641 5.577 30 1 IKEF C[C@H](C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356655413 FLXGQVORCKAMPM-JXRMTFMYSA-N 442.728 7.284 30 1 IKEF Cc1cccc(C)c1/N=C(\O)[C@H](/N=C(\O)CN1CC(O)=Nc2ccccc21)c1ccccc1 3625565 BFQDVKPEWOAVSM-RUZDIDTESA-N 442.519 5.697 30 1 IKEF C#C[C@]1(OC(=O)CC)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C#C)(OC(=O)CC)C[C@]4(C)[C@H]3CC[C@@]21C 4214869 NOECSYBNZHIVHW-LKADTRSGSA-N 438.608 5.289 30 1 IKEF COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)ccc1O 28137263 RTYVMSAEHYTJLC-WEVVVXLNSA-N 442.298 5.856 30 1 IKEF O=C(/C=C/C=C/c1ccccc1)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 45285434 WZVODLZYPFRGSW-WEKQWVTASA-N 426.519 7.584 30 1 IKEF N#Cc1c(Nc2ccncc2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 49807559 ATOUUAVFBCLPCI-UHFFFAOYSA-N 435.516 5.322 30 1 IKEF COc1cc(-c2cc(-c3c[nH]c4ccc(Cl)cc34)nc(N)c2C#N)cc(OC)c1OC 72142649 LNSFWFJHIMXMOC-UHFFFAOYSA-N 434.883 5.030 30 1 IKEF Cc1ccc(CNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccc(C#N)cc3)n2)o1 82217241 WZFNWJCVDKHEME-UHFFFAOYSA-N 445.567 5.283 30 1 IKEF CCOc1cc(OCC)c2c(c1)O/C(=C\c1ccc(OCc3ccccc3)c(OC)c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c2cc(Cl)cc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332730 RUZKQEIEEFMQMW-JTHBVZDNSA-N 442.273 6.006 30 1 IKEF CCCCCCCCOC(=O)C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587794072 NTRNTMUQCLVGET-YCRPNKLZSA-N 428.386 5.631 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)Nc1cccc(C)c1C 587918129 BRXUJUUGVHXLMT-UHFFFAOYSA-N 425.937 5.166 30 1 IKEF O=C(C1=C(O)/C(=C/c2ccc(Br)c(Br)c2)CCC1)c1ccccc1 653865339 KIRRTPKBOLERKC-RVDMUPIBSA-N 448.154 6.474 30 1 IKEF CCCCc1ccc([C@]2(c3ncco3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963199027 BVHGMJQIDALVAO-MFMCTBQISA-N 447.582 6.432 30 1 IKEF N#C[C@H](C(=O)c1ccccc1NC(=O)C(F)(F)F)c1nc(-c2ccc(Cl)cc2)cs1 1857615227 QRKWDXPRCCRHAN-CQSZACIVSA-N 449.841 5.454 30 1 IKEF Cc1cc(-c2ccccc2Cl)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1 1857746469 MYZDQYGTUAEWLQ-UHFFFAOYSA-N 425.923 6.195 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)[C@@H](C)CCC(=C(C)C)[C@@H]1CCC=O 2356312379 VNBRFEUEYRHQBM-LOAGWBBBSA-N 426.729 9.554 30 1 IKEF C[C@@H]1CC[C@@H]2[C@](C)(C=C[C@@H](C)[C@@]2(C)C=CC(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)C1 2356324126 PUXIVBOHLPMCTR-QEZWGDMUSA-N 447.575 6.259 30 1 IKEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356369031 OXAKJVWJYGRUDJ-DCPPDDCISA-N 433.636 5.372 30 1 IKEF C=C(CC)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356645201 ISMRCQPYIOMHBM-XDSBGQSGSA-N 428.745 8.415 30 1 IKEF CC1=CC[C@@H]2O[C@]2(C)CC[C@@H](C(C)(C)O)OC(=O)c2ccc(O)c(c2)CC2=C(C)CC[C@@H]12 2356709295 XHVNCHKVWKNRKD-VETGKBFTSA-N 440.580 5.245 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 13548724 HCUKNXBLSIDEJS-IGIKESJTSA-N 438.740 8.623 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](C)[C@H]1O 29321133 PSWKLSOBPNHZSY-YSPAMXLWSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCc1c(C(=O)c2ccccc2)oc2ccc3c(C)cc(=O)oc3c12 49771174 JHWVMHGZUDOZPH-UHFFFAOYSA-N 444.571 7.762 30 1 IKEF CCN(CC)/C(C)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\C)N(CC)CC)cc1C2=O 59354229 NFVDVOZJPFWBJX-XUIWWLCJSA-N 432.568 5.245 30 1 IKEF O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 64503925 IMJYWFPURSHMNN-UDWIEESQSA-N 448.302 7.057 30 1 IKEF O=C(Nc1cccc(Cl)c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573732 RSTGWQHKFPMNQC-QMMMGPOBSA-N 439.608 5.314 30 1 IKEF biogenic CC1(C)CC[C@@]2(C=O)CC=C3[C@@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2C1 238761667 IFVLEXPVJXHCAY-UPDALXBZSA-N 440.712 7.348 30 1 IKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]([C@@]4(C)CO4)CC[C@]3(C)CC[C@]21C 255273998 VSPYYMPPGGHPKR-VAURRCOBSA-N 442.728 7.238 30 1 IKEF C=CCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)C[C@@H]2c1ccccc1)OCO4 473083680 PFRJZRVFRYEUFK-YADHBBJMSA-N 441.527 5.330 30 1 IKEF COC(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625415 HMWKDGPTNPZUDC-UHFFFAOYSA-N 433.279 5.367 30 1 IKEF N#Cc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626944 ZYEQLNDNPRPLEJ-UHFFFAOYSA-N 430.351 7.411 30 1 IKEF CCCCCCCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587790819 GXDRSIRPUQANPD-OSPHWJPCSA-N 448.420 6.951 30 1 IKEF CCn1c2ccccc2c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884971 WFJSUIMEDWQNEV-UHFFFAOYSA-N 435.354 5.832 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C(\C)C3CCCCC3)[nH]c2cc1Br 587966193 BGWSWURMKZXCRP-OBGWFSINSA-N 447.461 8.048 30 1 IKEF COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 653857525 PKBCICHHXUJIPW-MSUUIHNZSA-N 425.488 5.365 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H]([C@H](O)C[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 685935283 IFSVJQKNHRMDEF-GMVQXBLMSA-N 442.728 6.996 30 1 IKEF biogenic,in-vitro COc1cccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1Br 963192515 JORMZWYUSBUCME-ZJSXRUAMSA-N 433.349 5.670 30 1 IKEF CCOC(=O)c1sc(N/N=C/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)nc1C 1857553832 VVGIHZOCVWRGBY-FSJBWODESA-N 449.492 5.131 30 1 IKEF O=C(/C=C/c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1)c1ccc([N+](=O)[O-])cc1 1857774124 MZEOFXWCHADMKG-SDNWHVSQSA-N 437.430 6.327 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC=C(C)[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)O1 2356339773 WWFTURKYNBLKQQ-SQQJWEFFSA-N 426.729 8.886 30 1 IKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@@H]4CC[C@]5(C)CC(=O)CC[C@@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 2356699628 YZVCEBRTKZFQBW-TUUNKICJSA-N 426.685 7.390 30 1 IKEF CCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CCC)O1 2356715811 SHCZNZOCEWPGPW-ADXZGYQBSA-N 430.522 6.696 30 1 IKEF CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C=C5C=CC(=O)C(C)(C)[C@@H]5CC4)CC[C@@]23C)OC1=O 2356728392 IDZRCTSIODKGSC-APMGXOGPSA-N 448.647 6.899 30 1 IKEF Cc1cc(-c2ccccc2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1 13794625 IZPTWDGBBSSUFN-UHFFFAOYSA-N 430.349 6.759 30 1 IKEF COc1cc(Nc2c(C#N)cnc3ccc(C#Cc4cccnc4)cc23)c(Cl)cc1Cl 14945483 JHQYCPOVIQQROM-UHFFFAOYSA-N 445.309 5.960 30 1 IKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1c(O)cc(O)cc1O)O2 15212543 WTIQDOKIDGQYSN-SZNDQCEHSA-N 440.492 5.012 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCNC(=O)Sc1c(C)cccc1C 36349602 FQIIYEXQUKJNGI-UHFFFAOYSA-N 433.746 9.367 30 1 IKEF COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O 64261570 AVAPZOLICUVONG-NDENLUEZSA-N 434.488 5.159 30 1 IKEF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)C(C(C)=O)=C[C@@]12C 84739751 JBPWKIMADBDSID-QGERINELSA-N 430.629 5.473 30 1 IKEF COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176788 VSKXLSMTJNCSIW-QFIPXVFZSA-N 425.550 5.070 30 1 IKEF CC(C)[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 169300374 XEKRTOWRQBAVBA-NURAWXPZSA-N 442.559 6.648 30 1 IKEF C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 255218518 HSTLAAROIVLTQM-GKBMSWRSSA-N 426.685 7.076 30 1 IKEF COc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)nn1-c1ccccc1F 587155832 IFDSQXGQCGHYOX-UHFFFAOYSA-N 444.310 5.601 30 1 IKEF C=C(C)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587597177 PYVVVDXJGKYFSC-ZEQKJWHPSA-N 432.472 5.449 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc(Oc2ccccc2)cc1 1857608096 QIEITJCUDJFQCI-VFHRMQJUSA-N 436.592 5.990 30 1 IKEF N#Cc1ccc(-c2ccc(C(=O)N3[C@H](C(=O)O)CS[C@@H]3c3ccccc3Cl)cc2)cc1 1857758763 GDZCDOSANCCHEG-JTHBVZDNSA-N 448.931 5.220 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H](CC(=O)O)[C@@H]1CCN 2356320165 JUECXXDEPSBHKA-CWTOASCOSA-N 425.657 6.784 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC 2356442863 SKHJNKSCMROGMW-PPHIINDYSA-N 426.685 7.124 30 1 IKEF CC1=C2C[C@@]34[C@@H]5CC[C@@H]6CCC[C@@]63C[C@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1CCC[C@]12C[N@@]52 2356740455 KXKRLSOZSNKZQM-RZFJXJJXSA-N 429.692 7.120 30 1 IKEF N#Cc1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 13824966 SATPTBATSJDWCT-UHFFFAOYSA-N 446.541 6.149 30 1 IKEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1 28389928 JQBCZQXINWOHEL-UHFFFAOYSA-N 438.918 5.712 30 1 IKEF CCC(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1 45335941 ITCRYTWKRKCGDZ-SFHVURJKSA-N 436.770 5.536 30 1 IKEF C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 85579526 CPFUJAKVJBYWJA-XZYRXSQLSA-N 448.603 6.316 30 1 IKEF biogenic CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(c4c[nH]c5ccccc45)=C(O)C3=O)c2c1 85642658 XNQAJERZSLDENY-UHFFFAOYSA-N 438.483 5.548 30 1 IKEF biogenic,in-vitro C(/C=C/c1ccccc1)=N/[C@H]1Oc2ccccc2C[C@H]1c1noc(/C=C/c2ccccc2)n1 103190040 MNMVUPHPSGFSQJ-YJKZXQMXSA-N 433.511 6.069 30 1 IKEF Cc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1C 103216955 UKZVSMGYGZAXLX-KTZMUZOWSA-N 444.866 5.509 30 1 IKEF CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937319 FFKIQLXJMQUBQZ-PVMWVLTOSA-N 426.685 6.980 30 1 IKEF endogenous,in-man CCCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 253636939 XEEOFGDMYYXUMT-XAFTVMCFSA-N 425.613 5.012 30 1 IKEF N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(C2CCCCC2)on1 473126173 ZHJMSAMEGNFHCK-BUVRLJJBSA-N 425.703 5.857 30 1 IKEF C[C@@]1(c2ccc(C#N)cc2OCCC(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587501121 QYTLNYIHWCFBSO-QHCPKHFHSA-N 429.438 5.649 30 1 IKEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c(Cl)c1C 587884876 UEGOBIQWHSFVEA-UHFFFAOYSA-N 431.750 5.522 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2cc1Br 587886722 WDWISWLGQCQFCF-UHFFFAOYSA-N 447.159 5.620 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(C)(C)C)cc2[nH]1 587965385 RVHWIQHAPLADSH-FDURYDSTSA-N 448.695 7.797 30 1 IKEF N#Cc1ccc([C@@]2(CCc3cccc(F)c3)NCCc3cc(-c4ccccc4)ccc32)cc1 962662600 LEXHDWHFELIIKL-SSEXGKCCSA-N 432.542 6.386 30 1 IKEF C=CCN=c1[nH]nc(-c2ccccc2-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)o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c2ccc(OC)cc2)C(C(=O)OCC)=C1 95595021 ULPZJLJSZQFQKH-UHFFFAOYSA-N 443.584 5.349 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 104065273 YTFIIHOOGPCANQ-WHOUKWNWSA-N 441.549 5.431 30 1 IKEF C=C(C(C)C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137568984 UQINXWBPUJZPIF-FATFFRGYSA-N 442.772 8.661 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 169368916 BFTLGLGNLAVSON-VHXCWYIYSA-N 444.704 5.943 30 1 IKEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OC(C)(C)C)[C@H]1C#Cc1ccccc1 169715315 AABPBNJVYVWAJE-GOTSBHOMSA-N 443.543 5.061 30 1 IKEF Fc1cccc([C@H]2N[C@H](c3cccc(F)c3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)c1 253781101 RARMFLMCRQIWII-VEYUFSJPSA-N 432.514 6.340 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255218773 HUNLTIZKNQDZEI-WFGYALROSA-N 426.729 8.025 30 1 IKEF C#Cc1cccc(C#CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 299833331 KOZIKKSNSACFIK-RUVHYARKSA-N 426.600 5.528 30 1 IKEF Fc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2cc1Br 587093666 PKNLWMTVDCHAMP-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@H](C#N)c2ccccc2)(C(F)(F)F)N1 587703157 FVUIUBHXUNVXKD-YRILPIOLSA-N 427.239 5.187 30 1 IKEF CC(=O)Oc1ccc(N=C2C=C(Cl)C3(NCCc4cc(C)c(F)cc43)C(Cl)=C2)cc1 962142814 GCMGAZXXXUIZOO-UHFFFAOYSA-N 445.321 5.432 30 1 IKEF COc1ccc(Cl)c2c1CCN[C@@]21/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21 963259050 QWZMSJMXCUBWIZ-SUUHDTSPSA-N 436.338 5.671 30 1 IKEF O=C(NO)c1ccc(Oc2ccc(CN3CCC[C@H]3c3ccc(Cl)cc3)cc2)c(F)c1 1911578074 OHYCBHCDWLZBFD-QFIPXVFZSA-N 440.902 5.728 30 1 IKEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@H](O)C1)N(Cc1c[nH]c4ccccc14)C3=O)C2(C)C 2356803651 XHNJTBZUINFOQW-VVZHRXSXSA-N 444.619 6.049 30 1 IKEF C=C1[C@H]2CC3=C4[C@H](CC[C@]4(C)[C@H]([C@@H](C)CC[C@@H](C)C(C)C)CCC3=O)[C@]2(C)CC[C@H]1O 2356837737 LMPCTOZUSBHCDD-PUAVHZBOSA-N 426.685 7.124 30 1 IKEF N#Cc1c(Cl)c(Cl)c(OC(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl 1571714 FZIIABXWUWNPBC-UHFFFAOYSA-N 429.901 6.698 30 1 IKEF C=CC[C@@H]1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 13493646 YTLYEUJDSGNODP-SFHVURJKSA-N 426.354 6.742 30 1 IKEF CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](/C=C/C(=O)OC)(CO)OC1=O 14113408 YUTZKTSDQCEUQO-ZGTHDJBKSA-N 448.644 6.358 30 1 IKEF C=C(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 23360873 WBZDGCPWORXWIT-UHFFFAOYSA-N 426.604 5.209 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCCC1 49678035 FDOSUZLGOFCBQE-UHFFFAOYSA-O 434.622 6.842 30 1 IKEF CCCCCCN[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C 71340458 SERXELSVBNHQTD-CVTPTMSISA-N 445.603 6.531 30 1 IKEF C[C@@H](NS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc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c5ccccc5)C[C@@]5(C)CC[C@@](C[C@@H]2C1(C)C)(C4=O)[C@@]53OC 169356277 XGZLYAPXEPJJMW-WWPPAHOOSA-N 446.587 5.211 30 1 IKEF C/C(=N\NC(=N)Sc1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1O)c1cccs1 169689450 OBWKNTYXKJBQSX-ZVBGSRNCSA-N 441.365 5.297 30 1 IKEF C=C1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3 238746550 JYMRFFRJCMWZHS-SLTIYKRJSA-N 448.603 6.275 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12 255220437 IXFWZPANSJAULJ-SSMOMYRFSA-N 428.701 6.916 30 1 IKEF N#Cc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1C(F)(F)F 587109065 AGWDPDPJCWXACK-UHFFFAOYSA-N 437.265 6.082 30 1 IKEF N#Cc1ccc(OCc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1 587189926 GMOOSEJRAVQNSH-UHFFFAOYSA-N 434.293 5.355 30 1 IKEF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCc1ccccc1C#N 587501968 DETACIJWKBRDMA-AREMUKBSSA-N 439.511 5.731 30 1 IKEF O=C1CCC(=O)N1c1c(-c2ccccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626301 RULJAMGXGSYVBI-UHFFFAOYSA-N 444.306 5.665 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc(OC)c(COc2ccc(C#N)cc2)c1 963222754 CSMUDXPYIDBESW-WTYVLRPYSA-N 426.560 5.892 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCCCCCC(=O)OCC)c1cccc(C#N)c1 963238127 HSLWEUGIBSLXKV-MUAVYFROSA-N 446.635 6.362 30 1 IKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1OCCCCN1CCCCC1 1772656704 QNUPDLGIOKVKMM-NTUHNPAUSA-N 427.972 5.890 30 1 IKEF O=C(Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1)c1cccc(Br)c1 1857759885 CIBRSIPRFUDKPX-VAWYXSNFSA-N 446.304 5.474 30 1 IKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356383105 AJBZENLMTKDAEK-XOLGLMLDSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C[C@H](O)[C@@]34C)[C@H]12 2356538769 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433.970 7.820 30 1 IKEF N#Cc1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1 103303309 GHLSQUADCCTQEL-UHFFFAOYSA-N 447.464 5.651 30 1 IKEF N#CCCCCCCCCCCCCCC/C=C/CCCCCCc1ccc(C=O)[nH]1 209600065 SLCNLGCXOLIGFW-CSKARUKUSA-N 426.689 8.861 30 1 IKEF COC(=O)C[C@@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C[C@@H](OC(C)=O)C=CC1=O 238783061 QGSGXSGJCAHWTQ-XWGCGMIVSA-N 430.585 5.806 30 1 IKEF biogenic,in-vitro C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 255257910 PBVRKZAVVZOMMY-YQGXAETFSA-N 436.724 8.709 30 1 IKEF CN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CC[C@H](CCN2CCc3ccc(C#N)cc3C2)CC1 473130723 LKOIZRBUBXRXHG-WBANQOEISA-N 440.591 5.119 30 1 IKEF C[C@]1([C@@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509939 UHJKEXXRAUIPSH-WMZHIEFXSA-N 442.437 5.087 30 1 IKEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C(F)(F)F)o1 587558928 YILYWDWHXDXYCP-UTKZUKDTSA-N 429.350 5.083 30 1 IKEF CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595637 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HWMGYRPZZSXFAX-TYVLZPQQSA-N 428.657 6.739 30 1 IKEF CCN1CC[C@@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccc(Cl)cc2)C1 13912513 PYGIJQFAQRQZHN-GHDXQQFFSA-N 430.375 5.362 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H](O)CO)NC(C)=O 36144449 MTJKAJJLZDTBPO-IZZNHLLZSA-N 443.713 5.903 30 1 IKEF CCCCCCCCCC[C@]1(C)SC(=O)[C@@](C/C=C(/C)CCC=C(C)C)(CCC)C1=O 43482162 HHBUBCQHJLJXFF-LEASVCQXSA-N 448.757 8.988 30 1 IKEF CC[C@@H]1O[C@]1(C)[C@H](O)[C@@H](C)/C=C(C)\C=C\C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 83923258 UXKOWSKTTJGCJD-CKPZGEBGSA-N 445.600 5.059 30 1 IKEF in-vitro CCCCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](O)CCc1cc(C)cc(C)c1 85646330 SENIKUGZBXYRQR-IARZGTGTSA-N 434.705 6.800 30 1 IKEF biogenic C=C1[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(=C3[C@H](O)C[C@@H]12)[C@H](O)C[C@@H]4[C@H](C)CC[C@@H](C)C(C)C 255221058 JHQYKZFATHVGSL-JCWXGXCGSA-N 444.700 5.887 30 1 IKEF C=C(CC[C@@H](O)C(=C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255278546 WXSZYFSBLQQISH-YGTYENBESA-N 442.728 7.306 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCCC2)([C@@H](C#N)c2ccccc2)N1 587731673 JDTSCHXHAPUQGZ-BIFSNJIPSA-N 427.361 5.815 30 1 IKEF CC(C)COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886801 ZGEGAECQJRYDOX-UHFFFAOYSA-N 440.370 5.892 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 1772490935 BCONSRYNVDIUFV-HYURQYFQSA-N 440.756 8.581 30 1 IKEF Cc1[nH]c2ccccc2c1[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 1772609109 MAUZANVZGIYTBC-JOCHJYFZSA-N 427.887 6.153 30 1 IKEF N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)Cn2c3c(C=Cc3ccc(Cl)cc3)ccc2=O)c1 2356369408 FKLVFIYQJNKFQU-VWNXMTODSA-N 441.962 5.163 30 1 IKEF C[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356531393 XPBBMGKNBSHXLB-KBXCTZIRSA-N 447.619 5.855 30 1 IKEF N#CCCCCC=CCC=CCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 2356620553 WJIQLDNTQYSZMR-UHFFFAOYSA-N 438.700 9.027 30 1 IKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@](C)(CCC=O)[C@@H](C=C(C)C)C[C@]12C 2356700943 NPIKKLNQRYGBDJ-DIOGZTKDSA-N 426.729 8.789 30 1 IKEF CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356734700 LCHQKKCWNVVBHJ-UHLUMWOASA-N 441.656 5.552 30 1 IKEF CCCCCCCC[C@@H](O)c1ccc2ccc(CSc3cccc(C(=O)O)c3)cc2c1 1534721 KERCUIJEEPSYHK-AREMUKBSSA-N 436.617 7.614 30 1 IKEF C=C(C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 3946408 HSBKLMIYIQJQRR-UEJBRJBPSA-N 442.728 7.306 30 1 IKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)CC[C@H]1C 13558225 TWHPXTKPYPWOTN-XLBYEEBTSA-N 438.696 7.412 30 1 IKEF O=C(O)COc1cccc2c1CCC[C@H]2CC/C=N/OC(c1ccccc1)c1ccccc1 26010813 HTVLNXCMVKGGDM-JCJHSNGYSA-N 443.543 6.142 30 1 IKEF COc1ccc(CCN(C)[C@@H](C)CCc2cc(F)ccc2C#Cc2ccccc2)cc1OC 27720932 MDYJGYUQTDAEMD-QFIPXVFZSA-N 445.578 5.738 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC)CC[C@@]2(C)[C@@H]1COc1cc2oc(=O)ccc2cc1OC 36410053 LLBUCLOZDPBLAP-DDKMDXNESA-N 426.553 5.604 30 1 IKEF biogenic,in-vitro O=C1C=C(/C=C/c2ccc(O)cc2)C[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(O)c2)C1 38733241 KNBZCYSSOZHKRK-XVMMVKICSA-N 444.483 5.085 30 1 IKEF CCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c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c1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(O)c(O)cc1-2 84603603 LEYXPMANYOGSGM-UHFFFAOYSA-O 436.572 5.682 30 1 IKEF O/N=C(\CSc1ccccc1C(F)(F)F)c1cc(C(F)(F)F)nn1C1CCCC1 95578493 WWGGHFIMLDRNQY-LGJNPRDNSA-N 437.409 6.006 30 1 IKEF CCCCCCCCN1[C@@H]2CC[C@@H]1CC(OC1c3ccccc3CCc3ccccc31)C2 101977655 WGGDYPRITOXJOD-CLJLJLNGSA-N 431.664 7.247 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 103204231 SZQNIQRBOAMJHR-CIWDHGNMSA-N 446.474 5.461 30 1 IKEF N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccccc1 169312293 IJUMECKSYHOQFE-UHFFFAOYSA-N 435.965 5.667 30 1 IKEF CCCCC1CCC([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587334518 IIIOPAFVOQUOEX-OHYAHGQSSA-N 435.539 6.539 30 1 IKEF N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2cccc(Cl)c2)n1 587502709 SNJRYQDKMGKMOL-QHCPKHFHSA-N 431.923 5.702 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(F)c(F)c2[nH]1 587958555 GXZULXSZTMXPMS-MDZDMXLPSA-N 446.670 9.591 30 1 IKEF CO/N=C(\F)c1cc(/C(=C\CCCc2nnc(C)o2)c2cccc(C#N)c2)cc(C)c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c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1 49037493 UIJRIOCNRHHEEP-WLRTZDKTSA-N 426.501 5.186 30 1 IKEF Cc1cc(C)c(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(C)c1 68573695 ZOEDQLLIVPGUQZ-LLVKDONJSA-N 448.228 5.552 30 1 IKEF biogenic CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)/C=C/c4ccccc4)CC[C@]3(C)C2=C(O)C1=O 85967841 BLUKSJXOPCHNNT-FSJLORSQSA-N 444.571 6.282 30 1 IKEF biogenic,in-vitro CC[C@@H](C)Nc1ncc(C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc(C#N)cc2)n1 105181017 SZRYSIAXZMAJBA-OIZYGDNVSA-N 431.584 5.026 30 1 IKEF Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ccnn12 169310077 FUWJVPFACVYYSK-UHFFFAOYSA-N 434.297 5.516 30 1 IKEF CCCCCCC[C@H](C)CCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 169621908 CIDYATGWQIHNDB-HDDFLYEBSA-N 448.776 10.422 30 1 IKEF CCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1-c1ccccc1C3=O 587205830 GCLQNMPVYBLDAO-UHFFFAOYSA-N 433.595 8.406 30 1 IKEF C/C=C1/c2nc3nc(O)nc(O)c3cc2[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 587561483 ISMBAJLMGUURRW-SRBKJEPYSA-N 431.536 5.058 30 1 IKEF O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)F 963117873 ZLYQUBRLUOFNQT-YLJYHZDGSA-N 445.378 5.630 30 1 IKEF O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1 1911572263 RXGQJBAODRDPES-MZJWZYIUSA-N 448.507 7.062 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)C 2356521242 OZBVWSJPTAXJQA-KYJUHHDHSA-N 426.729 9.816 30 1 IKEF C[C@@H]1CC=C2[C@H](CCCC2(C)C)[C@@]1(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356531395 XPBBMGKNBSHXLB-ZCUVOISPSA-N 447.619 5.855 30 1 IKEF O=C1N/C(=N\C2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1 5941801 MWZFGYZICCREFL-UHFFFAOYSA-N 430.596 5.025 30 1 IKEF COc1cc(Nc2c(C#N)cnc3cc(CCc4ccncc4)ccc23)c(Cl)cc1Cl 14945508 ZXEXFIOMCWZZLY-UHFFFAOYSA-N 449.341 6.346 30 1 IKEF COc1cc2cc3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3cc2cc1OC 27417639 QJFYWTBNOOLBJP-UHFFFAOYSA-N 447.494 6.813 30 1 IKEF CCc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(CC)cccc34)c[nH]c12 43123315 OUOXATPGCGZWAK-UHFFFAOYSA-N 431.580 6.362 30 1 IKEF C[C@H](/C(O)=N/[C@@H]1CCCc2ccccc21)N1Cc2ccc(-c3cccc(F)c3)nc2C1=O 82083585 BRIZIBOWLCLHGE-WAIKUNEKSA-N 429.495 5.266 30 1 IKEF CCCCCCCCc1c2ccc(OC)c(=O)c-2cn2c1-c1cc3c(cc1CC2)OCO3 84616876 KSZVQBUKIPFSOO-UHFFFAOYSA-N 433.548 5.817 30 1 IKEF CCCCCC/C=C\C[C@H](CCCCC)CCC[C@H](CCc1ccccc1)CC(=O)O 85506053 DPCMRUOYQHDDMC-SYFJNCFZSA-N 428.701 8.994 30 1 IKEF biogenic,in-vitro C/C(COc1ccccc1)=N\N=C1\S[C@H](c2ccccc2)C(=S)N1c1ccccc1 95572097 REAYFAMTWKXWBD-LLXPZVFLSA-N 431.586 6.119 30 1 IKEF COC(=O)[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(C#N)cc2)cc1 144889528 ACPNUNAGTBYOMN-NRFANRHFSA-N 427.378 5.662 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCC2)[C@@]13C(=O)O 169365641 MRHWVBNJEKNBCY-KJZCIRLRSA-N 442.596 5.035 30 1 IKEF O=S(=O)(N=C1C=CC(=C(O)c2ccccc2)C=C1)c1cccc(-c2ccc(F)cc2)c1 202705734 XYWRXTBDWTZLMP-UHFFFAOYSA-N 431.488 5.718 30 1 IKEF CCCCCC/C=C/c1ccc([C@@H]2[C@@H]3C=CC[C@H](C)[C@H]3C(=O)N2Cc2ccccc2)c(F)c1 253989018 CHNHQVSLPQQBAJ-XBJFTZNSSA-N 445.622 7.721 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255236357 MQYXUWHLBZFQQO-IWIXBNMXSA-N 426.729 8.025 30 1 IKEF CCCCCC/C=C/CCCCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587280042 YYUIWFFYELFXAH-BQYQJAHWSA-N 427.585 8.561 30 1 IKEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(C)(C)C)c1O 587880193 GXXUDJDRCYRSDT-UHFFFAOYSA-N 446.418 6.004 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)c(C(F)(F)F)c1 587893340 ZTJYVTARYHAAOX-UHFFFAOYSA-N 434.672 5.570 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1 587906356 BNHIOUOACWJQGE-UHFFFAOYSA-N 437.930 7.907 30 1 IKEF C=C(CC)[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356662512 STYBCRIYKHUQIP-ZITJELQUSA-N 438.740 8.357 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)O1 2356683944 HXCVTTSIJYSHGE-AVAOKKHISA-N 444.744 8.080 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CCC(C)=CC[C@@H]1OC(=O)C[C@@H]1CO)COC(C)=O 2356695558 LXMKQCAAVQEDRO-FTCWFXBESA-N 446.628 5.369 30 1 IKEF CCN(CC)CC#CCCC1([C@@](O)(c2ccccc2)C2CCCCC2)SCCCS1 13821727 LEWDXVJKQSJMGX-AREMUKBSSA-N 445.738 6.146 30 1 IKEF CCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1 14140961 BHKGHKHKDXVQJF-WRONEBCDSA-N 430.522 6.696 30 1 IKEF biogenic C=CC(C)(C)c1cc([C@H]2c3ccc(O)cc3OC[C@H]2c2ccc(OC)cc2O)c(O)cc1O 14586785 VHXUYQLQLXQKKP-RXFWQSSRSA-N 448.515 5.289 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@H]1O 38991610 PSWKLSOBPNHZSY-RRQRYVOHSA-N 430.673 5.951 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)cc(OC)c1OC(C)=O 39144300 ZFRLLXLAQUFWHD-MCRPIMJISA-N 428.569 5.748 30 1 IKEF biogenic C#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@H](O)C#C 40423292 XFALGIQXDHGEPT-ZDFWYCJLSA-N 440.712 7.665 30 1 IKEF C=C(C)CN(CC)c1nc(NC[C@@H](C)c2ccccc2)nc(Oc2ccc(OC)cc2)n1 82066599 IMWDFGQVYPPOMO-LJQANCHMSA-N 433.556 5.291 30 1 IKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82217196 CQEKADSDNRVQIH-PMACEKPBSA-N 445.611 5.658 30 1 IKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)c1ccccc1 195476225 FWHUOIKQAUZDSP-URYJJRPLSA-N 430.664 5.138 30 1 IKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 255273997 VSPYYMPPGGHPKR-OFYVKJEWSA-N 442.728 7.238 30 1 IKEF CC[C@H]1[C@@H](O[C@@]2(C)CC[C@@H](C)CO2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC(=O)[C@@]21C 261516151 BAGNTPMCFKRYDU-NKGGLEGASA-N 444.656 5.673 30 1 IKEF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C/N=C/c1c(O)ccc2ccccc12 299820026 BXJDRVIMHGMFKC-YMMHKXHFSA-N 439.643 7.798 30 1 IKEF C=C[C@@H]1CN(CCCCCCC)CC[C@H]1C[C@@H](O)Cc1ccnc2cc(O)c(OC)cc12 299854384 XQOPWIPFVNZVOR-FUPPJEDESA-N 440.628 5.337 30 1 IKEF Cc1nccc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc12 586978838 KFGABYLUIBLTOI-UHFFFAOYSA-N 440.732 5.795 30 1 IKEF CCCCCCCCC[C@@H](C)c1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587364511 CDHAZHLOGYMELP-OAQYLSRUSA-N 429.604 8.901 30 1 IKEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)CC2=O 587463655 WODLHMZTXPMXND-QFIPXVFZSA-N 435.911 5.482 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Oc2ccc(C#N)cc2)N1 587744141 YZGUGCJJTKQUFE-LFVRLGFBSA-N 437.312 5.876 30 1 IKEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587877766 FWUYPZNKSIVURD-UHFFFAOYSA-N 425.153 5.029 30 1 IKEF CCCCCCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCCCCCC 653700313 YNZDJSKHECAMFS-ZBDJACQRSA-N 436.644 6.872 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCCC(=O)O)C1CCCCC1 963196820 RMYJTGOEOHPLRA-XRKRLSELSA-N 444.619 6.620 30 1 IKEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccccc3N(C)C)c2)c(F)c1 1857760136 ZWUFEAOVHJOCLJ-JIIJFUIFSA-N 447.506 5.437 30 1 IKEF C=C[C@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OC)C(C)C 2356451743 QAEGQEWDOLCCQB-QMBSIWCKSA-N 442.728 7.570 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356459456 LVYIOIIDBKGTEP-GKMDBBAJSA-N 426.685 7.124 30 1 IKEF Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 26021740 VZXSJDNSOOGZCG-USTLKGCXSA-N 435.479 6.014 30 1 IKEF C=CCn1cc(-c2ccc(Cl)cc2)c([C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 28465934 VVMFLLNLNDQQEU-HSZRJFAPSA-N 442.777 7.136 30 1 IKEF COCc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(C2CCCC2)cc1 96176879 HEYGADXFXPRATC-XMMPIXPASA-N 433.548 5.616 30 1 IKEF C=C(C)CN(CC)c1nc(NCCCCCCCC)nc(Oc2ccc(OC)cc2)n1 104928364 LUIUKYSONGQBBX-UHFFFAOYSA-N 427.593 5.847 30 1 IKEF C#C[C@@H](O)/C=C\CCCCCCC#CC/C=C/CC#CCCCCCCCC[C@@H](O)C#C 108205891 JXQKKFJMXWVGJQ-GYAABVCSSA-N 434.664 6.335 30 1 IKEF CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(C)=O 138508179 LFXXHOKHXNWYDX-OAQYLSRUSA-N 438.542 5.525 30 1 IKEF in-vitro C=C(C)[C@H]1CC[C@]2(CO)CC[C@@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255210856 FVWJYYTZTCVBKE-YITOAJKOSA-N 442.728 6.997 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C(F)(F)F)cc1Cl 587893200 WZIQXXYVVMPGDJ-UHFFFAOYSA-N 438.635 5.515 30 1 IKEF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4cccc(C#N)c4)ccc3ncc21 653848988 RJGIRUZACUYFIP-UHFFFAOYSA-N 444.416 5.435 30 1 IKEF O=[N+]([O-])c1cccc(N=C2Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)c1 1857620189 FBLLUAHRIBEPRJ-IBGZPJMESA-N 434.805 5.122 30 1 IKEF C=CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c(C)n1 12297847 UIKPUZFLXMCXPJ-UHFFFAOYSA-N 432.543 5.034 30 3 IKEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)C[C@H](C)CCCC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29395738 JHAQEJQHQACVCE-UCQSWBSJSA-N 446.716 6.587 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 34464195 FOLFFJNPESRETA-ZNJAMJCFSA-N 440.712 7.204 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)OC(C)(C)C)C[C@@H](O)C[C@@H]1O 40564939 GVGPJSIZUOXPOQ-HDZKJPGASA-N 444.656 5.885 30 1 IKEF C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 40952502 DJEHHOPRZXJCAP-JCWSCRSNSA-N 438.696 7.556 30 1 IKEF COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1 43070866 PSFMSGUIRQXJBO-UYZPOPDZSA-N 445.559 6.361 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1 43284964 PCZMUTQYZKAXBW-ZHACJKMWSA-N 431.661 7.097 30 1 IKEF CC#C[C@]1(C)CC[C@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 70463008 HYZSNBOATRRRQM-QLWYNGESSA-N 427.632 6.682 30 1 IKEF O=C(O)c1ccc(C#Cc2cccc(Cl)c2)cc1SCc1ccc(Cl)c(Cl)c1 73138536 UKIYGLZZDOABCD-UHFFFAOYSA-N 447.770 7.037 30 1 IKEF Cc1ccccc1S[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 95598166 UZWMXNMSLSHUDJ-XMMPIXPASA-N 431.469 5.628 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1 103540349 WCHRJRRMCGQYLO-BDBAMQCISA-N 438.387 5.826 30 1 IKEF CCCCCCCC[C@@H]1[C@H](C)c2c([nH]c3ccccc23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 105482404 QWCYEDXOPGWJIG-JBEHBBEPSA-N 442.603 6.925 30 1 IKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](CC(C)(C)C)C2)[C@]13C(=O)O 165853741 RQGVBAXAGFGLBI-YDHSMQELSA-N 441.612 5.492 30 1 IKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccccc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endogenous,in-man C#CCC1(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)CCCCC1 586879576 UGNVAXATYZAEOY-UHFFFAOYSA-N 427.957 5.242 30 1 IKEF N#Cc1nc(Cl)cc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12 587017188 JBJBPEBSBKXNPS-UHFFFAOYSA-N 436.747 5.021 30 1 IKEF Cc1cc(Br)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090718 WIGHSERBJRXFMN-UHFFFAOYSA-N 429.080 5.559 30 1 IKEF Fc1c(Cl)cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1F 587112755 YUUSGLGYWYLFPG-UHFFFAOYSA-N 428.710 6.317 30 1 IKEF CC(C)(C)c1[nH]c2ccc(C#N)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588477 KSFVCLSJRKHXOY-WIOPSUGQSA-N 438.483 5.746 30 1 IKEF N#Cc1cc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c2cc1C#N 587784089 KUBOXULHKGMJOU-UHFFFAOYSA-N 440.506 6.143 30 1 IKEF CCCCCCCCC[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813828 PZNKHMDXJWAYTK-CLOONOSVSA-N 446.448 7.507 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2cccs2)N1 587852470 LHXVQHKNWBSSBG-CWTRNNRKSA-N 445.361 5.050 30 1 IKEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC1CCCC1 587882803 MWBUVLHWHMSZKO-UHFFFAOYSA-N 432.347 5.034 30 1 IKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2ccc(C#N)cc2[nH]1 587962389 XEAMPMRXZPOFLA-WWMAXSSBSA-N 427.636 8.289 30 1 IKEF CC(C)[C@](O)(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)CO 2356449552 PWVIORKNJDXPGA-XLMCPHBMSA-N 426.641 5.482 30 1 IKEF CC[C@@H]1O[C@]1(C)[C@H](O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C 2356478827 UXKOWSKTTJGCJD-FQANYGAVSA-N 445.600 5.059 30 1 IKEF CCCCCC=CC(C)=CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C 2356524918 GLHPDEOXPAUAPZ-JPCPGFKWSA-N 442.640 6.260 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)C(=O)C[C@@]34C)[C@H]12 2356661616 ITRZNXCPANBMMO-QDTBERACSA-N 440.712 7.204 30 1 IKEF CC(=O)O[C@@H]1C[C@]2(C)CC([C@@H]3CC=C(C)C(=O)C3)=C[C@H](O)[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 2356799638 UQPATSBEEBABDM-REEZCCHISA-N 428.613 5.393 30 1 IKEF O=C(C1=C(O)c2ccccc2C1=NN=Cc1ccccc1)C(c1ccccc1)c1ccccc1 2356815428 CRENJQJOPUOKTL-UHFFFAOYSA-N 442.518 6.194 30 1 IKEF CCCCCCCCCCCCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(OC)ccc32)C1=O 206392663 IOMLYAFHNLSGNP-FQEVSTJZSA-N 428.573 5.021 30 3 IKEF C/C=C(\C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@@](C)(OCCCC)NC1=O 13918787 LWSFRBCBNLKKFV-XYKDPEJBSA-N 427.629 5.602 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27203611 ADQAJGPAAIXEPU-DCLNXBHXSA-N 438.615 5.809 30 1 IKEF CCN(CCO)C(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1 38470060 KHISTYKSRSFTNE-UHFFFAOYSA-N 443.410 5.170 30 1 IKEF CCCCCCCCCCCCCCOc1c(C[N+](C)(C)C)cccc1C[N+](C)(C)C 72106811 KNDYFLICVNLSHE-UHFFFAOYSA-N 434.753 7.179 30 1 IKEF CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCC 85894694 MCNHEEYFWXJRCA-IZZNHLLZSA-N 441.741 7.056 30 1 IKEF biogenic CO[C@@H]1Cc2cc(-c3ccc(C#N)cc3)sc2C2(CCN(Cc3ccccc3)CC2)O1 95556954 NCENPAJIYWETJA-DEOSSOPVSA-N 430.573 5.323 30 1 IKEF N#Cc1c(-c2cccc(Cl)c2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 96933859 HRIMUVONJXATAJ-MUFRIFMGSA-N 433.902 6.568 30 1 IKEF CCCCC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(CC)nn1C 103175100 ISGWZSLCYWOVHJ-UHFFFAOYSA-N 444.535 5.006 30 1 IKEF N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Nc1ncc(C(F)(F)F)cc1Cl 103280326 URFQETWZZSIXJA-UHFFFAOYSA-N 426.012 6.201 30 1 IKEF C=C1CCC[C@@H]2[C@@](C)(C[C@@H](OC(C)=O)/C(=C/COC(C)=O)COC(C)=O)[C@H](C)CC[C@@]12C 103292430 QZVBOHJQUQFCGN-LKYLEVJKSA-N 448.600 5.160 30 1 IKEF C=CCc1cc(/C=C2\SC(=O)N(CC=C(C)C)C2=O)c(OC)cc1O[C@@H]1CCCCO1 299834885 CRCLWFQCXQCIEJ-ZPWPBLDLSA-N 443.565 5.332 30 1 IKEF CCCCCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587487697 GRGDSWWZDLGZOA-HSZRJFAPSA-N 430.673 8.550 30 1 IKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc4c(O)nc(O)nc4n3)CC[C@H]12 587561505 IVWMDUMAWYJKPO-SBIZXMNOSA-N 433.552 5.052 30 1 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C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(OC)cc2)nn1 1857772024 MGBOUWUVNGFEPI-DTBHQADXSA-N 427.548 5.004 30 1 IKEF CCCCCCC=CCCCCC[C@@H](CC(=O)O)CC1(c2ccccc2)CCCCC1 2356361153 VOOAELBYHVIKJK-SANMLTNESA-N 426.685 8.847 30 1 IKEF CC(=O)O[C@]1(C)CCCC(C)(C)[C@@H]1CC(=O)C(C)=CCCc1coc(Br)c1 2356514591 IZLCQKRXVCLETG-SIKLNZKXSA-N 439.390 6.028 30 1 IKEF COc1c(C)c(O)c(C(C)=O)c(O)c1C[C@H]1C=C(CC=C(C)C)C(O)=C(C(C)=O)[C@@H]1C 2356534882 KSKFEKVAJYCWQU-FZKQIMNGSA-N 428.525 5.110 30 1 IKEF O=C1C=C(C=Cc2ccc(O)cc2)C[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)C1 2356552778 BSKGJESYXYEJPI-SVBPBHIXSA-N 428.484 5.379 30 1 IKEF C=C(C)[C@H](O)CCc1cc(C(=O)C=Cc2ccc(O)c(CCC(C)=CC)c2)c(O)cc1O 2356627255 BRRHACVRCUYDLI-HSZRJFAPSA-N 436.548 5.468 30 1 IKEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356673159 GUXVQBOMRFNXAD-UPUWQYPTSA-N 438.608 5.169 30 1 IKEF C=C1[C@@H]2[C@@H](C(=CC)C(=O)[C@@H]2OC(=O)C=C(C)CC)[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC 2356675163 JIHQHYGTRUPAHN-GYBRQHESSA-N 442.596 5.516 30 1 IKEF COc1c(C(C)(C)C)cc(C=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1C(C)(C)C 4293649 OEGKYJDOWAXOLF-UHFFFAOYSA-N 436.680 8.201 30 1 IKEF biogenic C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(OC)cc1O 15121003 YIMXACQKSLBLPF-QHCPKHFHSA-N 438.520 5.491 30 1 IKEF biogenic CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1 43482102 GPPOEZFRRPLORQ-GMAHTHKFSA-N 448.604 5.015 30 1 IKEF CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1 49757499 XGKURORDINXBKI-SZXQPVLSSA-N 425.573 6.964 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)COc5ccccc5)CC[C@@]43C)[C@@H]1CC/C2=N\O 59082957 KMFOEDVIXQJKLD-IUPGVIDCSA-N 437.580 5.770 30 1 IKEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(O)c1Br 103222191 HJMZJFDBUUTYHU-BQYQJAHWSA-N 431.204 5.087 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 103941936 ZKSHFRGRNNKVKX-XFDBEXRWSA-N 447.531 5.564 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118936905 QCGMIFBWAQSUQY-DRFRWSETSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CCCCCCCN(C=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 169301198 AAPWPJPYGFXASA-YAAZIVTASA-N 430.677 5.647 30 1 IKEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc(C(F)(F)F)c2)c1 169717993 YUXBLYYKYOAOAJ-WIYYLYMNSA-N 441.478 5.746 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@H]1CCC(OC)OC 255253064 OGXOHPJTUYVCOA-ZKLXXXPJSA-N 444.744 8.263 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255262949 RPMJUVNWDAGAHJ-JIJRDBPRSA-N 428.657 5.849 30 1 IKEF CCCCCCCCCCCCCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1 587478509 BXOCVZKISQANDN-NDEPHWFRSA-N 430.673 8.550 30 1 IKEF CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)(c1c(N)sc3c1CCC3)CC2=O 587493355 FGLCKHSCYBLYFP-AREMUKBSSA-N 444.556 5.258 30 1 IKEF C=C(C)COCCNc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587574611 XXQVBDFKONYIHI-IGKIAQTJSA-N 445.515 5.274 30 1 IKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2ccc([C@@H](C)CC)cc12 587643108 YWAYIEYDCKZRMX-NRFANRHFSA-N 437.634 9.944 30 1 IKEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC(F)(C(=O)O)C(=O)O)OC 1911583916 LVBNGOSRIOTEDK-QWUACUGRSA-N 446.556 5.070 30 1 IKEF C=C1C[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2[C@@H](C)[C@H]1C 2356330968 SKTKWKQBCTYFMA-LCKWQROOSA-N 440.712 7.061 30 1 IKEF CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@H]3[C@@H]([C@]4(C)CO4)CC[C@]3(C)CC[C@]21C 2356674242 AIGGYZGIEJLNPJ-LOHAIEBESA-N 438.696 7.366 30 1 IKEF O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1NC3=NCc1ccccc1 36383124 FOMNIFVMMBZRAC-KUNMLRRUSA-N 448.998 5.326 30 3 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 17457205 NEQLEJMXGSDOED-AWZMUKDTSA-N 429.563 5.201 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 28825858 YCACVYNVSOIKQK-HQCBQJEKSA-N 431.661 5.800 30 1 IKEF C[C@H](/N=C(\O)CCc1ncc(-c2ccc(F)cc2F)o1)c1ccc2c(c1)N=C(O)CO2 31735404 LMTALMNVQZXUIZ-LBPRGKRZSA-N 427.407 5.251 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@H]3C=O)C(C)C 95564197 ARROHAGMYMXOMB-PXIOJVLISA-N 430.673 5.785 30 1 IKEF COC1CCC2(CCc3ccc(-c4cc(Cl)cc(C#N)c4)cc3[C@@]23N=C(C)C(N)=N3)CC1 211024151 RDZDAKHZWXGMEB-BOPKNSRXSA-N 446.982 5.385 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255236348 MQYXUWHLBZFQQO-CQEQHVJBSA-N 426.729 8.025 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(C(C)(C)C)[nH]c3ccc(C#N)cc23)N1 587791970 NLAKMKRXOVZDIT-XUSGNXJCSA-N 440.360 5.862 30 1 IKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(OC(C)C)cc21 1857635497 LTAMCCDHNPHTAS-UHFFFAOYSA-N 442.644 6.128 30 1 IKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356306639 IBFQWGIEQHTWFU-MGDWPUMZSA-N 428.657 5.417 30 1 IKEF CC(=CCC1=CC(=O)c2ccccc2C1=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356314245 UDYIPZFWVJJQJF-RPWUZVMVSA-N 436.680 8.768 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(C(=O)OC)cc(OC)c1OC(C)=O 2356334100 ZFRLLXLAQUFWHD-AACVKEQHSA-N 428.569 5.748 30 1 IKEF CC(=O)OCC1=C[C@]2(C=C(C)C[C@H](C=C(C)CCC=C(C)C)O2)O[C@H]2C=C(C)C(=O)C[C@@H]12 2356417610 GNGXWIVFTPSTEP-DROSFRCNSA-N 440.580 5.534 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356581640 DSXMIKAVZFWLFV-URRCSIKPSA-N 442.728 6.996 30 1 IKEF C=C1[C@H]2C[C@H](O)C3=C4C(=O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O 2356756968 HPPMHQBFKSBGFI-BTLQXFEPSA-N 442.684 6.095 30 1 IKEF CCCCCCCCCC=CCC(=O)CCCCCCC=C1CC(=O)OC[C@@]1(O)C(C)C 2356826159 HIDWKEKLTKADKO-MUUNZHRXSA-N 448.688 7.244 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@H](C)[C@H]1O 27423691 PSWKLSOBPNHZSY-VTWXLSGGSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2c([N+](=O)[O-])cccc21 38152100 OIVIGLQZDZUKRK-UHFFFAOYSA-N 440.544 5.029 30 1 IKEF CCCCCCCCCCCCCC[C@@H](CNCCCCCC)NC(=O)OC(C)(C)C 73198494 DBDBNZROUVDIOJ-VWLOTQADSA-N 440.757 8.141 30 1 IKEF COC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)c1 95555816 GTUZYPVYDAPKOL-UHFFFAOYSA-N 439.480 5.136 30 1 IKEF C=C(C[C@H](O)[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137449733 RKCFKUWMXLAPFS-SHZAEMQRSA-N 442.640 5.799 30 1 IKEF CCn1nc(C)c(/C=C2\CCCC3=C2OC(=N)[C@@H](C#N)[C@@H]3c2c(C)nn(CC)c2C)c1C 169688778 QLFCOCNEABFTEH-ORWYCNMASA-N 432.572 5.106 30 1 IKEF CCCCCCCCOc1cc2nc([C@@H](NC)c3cccnc3)[nH]c2cc1Br 587222968 MRUPTRLAOMAHQL-NRFANRHFSA-N 445.405 5.769 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587733710 RWFPESZJLXGAQO-LFVRLGFBSA-N 439.303 5.425 30 1 IKEF O=C(C[C@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@H]2CCCN21)C(F)(F)C(F)(F)F 963109486 UWWMLJDBJCMYJJ-UZLBHIALSA-N 445.378 5.386 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CN1CCSC1=N)c1ccccc1 963187780 JIHQQNWNOFNBEU-VPUSJEBWSA-N 438.600 5.037 30 1 IKEF CC(C)CC[C@]1(c2ccnc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199341 XZXSJNAAGLQKBV-VPUSJEBWSA-N 429.995 6.538 30 1 IKEF COc1ccc(S(=O)(=O)n2cc(Cl)c3cc(-c4ccc(C#N)c(F)c4)ccc32)cc1 1857753432 CFJAWRXDZDHPLT-UHFFFAOYSA-N 440.883 5.218 30 1 IKEF CCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CC(C)C)O1 2356646720 NASLYKKMYQOOOV-WENCNXQZSA-N 444.549 6.942 30 1 IKEF CC1=C2C[C@@]34[C@@H]5CC[C@@H]6CCC[C@@]63C[C@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1CCC[C@@]12C[N@@]52 2356740454 KXKRLSOZSNKZQM-HSISCBSQSA-N 429.692 7.120 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC=C2C(=O)CC[C@@H]3[C@H](C)[C@H](O)CC[C@@]3(C)C(=O)CC[C@@]21C 2356802808 WLAPLXZORKLTTG-WJTRJOPDSA-N 430.673 6.527 30 1 IKEF Cc1cccc(/N=C(\Nc2ccc(OCCN(C(C)C)C(C)C)cc2)c2ccccc2)c1C 27109888 CFWSYWPDFJAIFK-UHFFFAOYSA-N 443.635 6.991 30 1 IKEF C[C@](C#N)(COc1ccccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1 29045476 QUADZBHLYHWITF-KRWDZBQOSA-N 448.388 5.408 30 1 IKEF CCc1c(-c2nsc(-c3ccc(CC(C)C)c(C#N)c3)n2)ccnc1CCCC(=O)O 84687766 HJFZIEOLYPNJDJ-UHFFFAOYSA-N 434.565 5.307 30 1 IKEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4ccccc34)c2=O)c1 103265936 MHFWLMIUMATRAU-UHFFFAOYSA-N 444.800 5.109 30 1 IKEF COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2 169310436 UDXLWODFRMOKRH-ZUVMSYQZSA-N 429.560 5.905 30 1 IKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 257616786 WZAMDSBJONFHAO-RVKSJZTFSA-N 426.729 8.335 30 1 IKEF endogenous,in-man FC(F)(F)Oc1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2cc1Cl 587092222 BFERGTALPYHIOT-UHFFFAOYSA-N 448.672 6.820 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c[nH]c3ccc(Br)cc13)CC2=O 587461756 YQZVDJGMOWVPRG-JOCHJYFZSA-N 439.309 5.363 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cc(Cl)ccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552526 SCGNPHJYCJWELK-URXFXBBRSA-N 430.847 5.298 30 1 IKEF Cc1ccccc1[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570955 JYTGVKZKJQEMQE-LBNVMWSVSA-N 433.463 5.478 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)C(F)(F)F)cc1 587892223 BYSCNFUXUILVNS-UHFFFAOYSA-N 436.207 5.358 30 1 IKEF COC(=O)c1cc([C@@]2(CC(C)C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c[nH]1 963190358 MXAFODYXBMIODC-VPUSJEBWSA-N 427.548 5.214 30 1 IKEF C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc2cccc(O)c2n1 1772643583 KBSUDEJPIPDJQN-UHFFFAOYSA-N 427.592 5.068 30 1 IKEF CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCCC2=CC(=O)[C@@H](c3ccoc3)[C@@H]2O)OC1=O 1857763699 KRXHFODPFBZCIZ-WNRLDVDMSA-N 426.509 5.039 30 1 IKEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(=O)CCC(=O)OC 2356637135 IQVKGPHVUDYNPT-KPOMPZIKSA-N 448.600 5.161 30 1 IKEF C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CCCC1(C)C 2356670579 TUBFXKZFEGFKBF-UCIZRWHHSA-N 440.668 6.915 30 1 IKEF C=C(CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C 2356679418 UEMOSIMEJKJGBC-KDMJKWHNSA-N 440.712 7.514 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 2356681436 USHMBEFGKMCIBD-RIAKBAKESA-N 426.641 5.577 30 1 IKEF COc1cccc(-c2c3c4c(cc(C)cc4n2-c2cccc(Cl)c2)C=CC3=O)c1CO 2356789413 DGQSSBWVTZDGEP-UHFFFAOYSA-N 429.903 5.970 30 1 IKEF CN(C)CC[C@@H](CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 28110592 HAKILFWONMRBIW-QFIPXVFZSA-N 448.517 5.360 30 1 IKEF O/N=C1\CC2(N3CCCCC3)C[C@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 40766677 CKYSOCLMHFBSBC-SGLRRYKFSA-N 443.418 6.729 30 1 IKEF CCCCCCCCn1c2ccccc2c2cc(CCC(=O)O)c(OCC(=O)O)cc21 72106518 ZVEJTPACEWXXBQ-UHFFFAOYSA-N 425.525 5.636 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1 73403472 LGPPNAZRDMHWSN-NSXGTDSSSA-N 449.591 6.117 30 1 IKEF CCCCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590054 ARMIMRSBKXMKOF-HJCBPWMVSA-O 442.661 5.435 30 1 IKEF endogenous,in-man N#C[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95897469 CEQJVFWGURJRCC-CCDWMCETSA-N 441.531 5.473 30 1 IKEF COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cccc1OCc1ccccc1 96923909 ALTLGMRCJHJLHD-ZRDIBKRKSA-N 439.305 5.638 30 1 IKEF Cc1cncc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586979121 QSZBQNQGYVJSKI-UHFFFAOYSA-N 440.732 5.795 30 1 IKEF Cc1ccc(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1C(F)(F)F 587095387 WNMBVGFYWJPBJU-UHFFFAOYSA-N 426.282 6.519 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2c3ccccc3cc3ccccc23)N1 587735278 VKXYBVMZSOVIKM-BZQUYTCOSA-N 445.335 6.196 30 1 IKEF Cc1c(Br)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587876605 JGEYVNBTOYSBMU-UHFFFAOYSA-N 445.571 5.428 30 1 IKEF CO/N=C/C1=C/C[C@](C)(CCC=C(C)C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C1=O 1772606642 WLSPVBKPGUMQFU-AZANYSMJSA-N 443.584 5.012 30 1 IKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356383102 AJBZENLMTKDAEK-BUPTWNRCSA-N 442.728 6.996 30 1 IKEF CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C 2356511571 DESNVFJPSFPUNJ-URAOHRTOSA-N 428.701 7.204 30 1 IKEF C=C(CC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356545028 BQSYTCIKKXQHQC-GAYVJODMSA-N 428.657 5.849 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@H]2C1=O 2356653837 QSIASPXMKRQPDR-MSALPAMJSA-N 438.656 5.271 30 1 IKEF C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]2(C)C1 2356686593 LJCSNXYUPAISEK-MSWNLMRWSA-N 442.728 7.450 30 1 IKEF CC(C)=CCC[C@H](C)C1=C(O)C(=O)[C@@]2(C)[C@H](CC(C)=C[C@H]2C[C@H](C)c2ccc(C)cc2)C1=O 2356799467 UMFQCPKCUYYDAR-OBAAOOAWSA-N 448.647 7.424 30 1 IKEF CCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC 36241718 RONIFVXZMICEBG-UHFFFAOYSA-N 442.508 5.628 30 1 IKEF CC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=N[C@H]2c1ccc(F)cc1Cl 45350953 DTRWKQUZPSTAPN-FQEVSTJZSA-N 436.836 5.631 30 1 IKEF CCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 58576029 BJYULTNTABROEU-UHFFFAOYSA-N 448.539 5.354 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CCC2=C3C=C[C@]4(OC)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 85727346 VDHXTBKKRCVXST-NJUZUBROSA-N 426.685 7.244 30 1 IKEF biogenic CCOC(=O)/C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1ccc(Cl)cc1 200029925 GTNFSOYORAFDID-CJLVFECKSA-N 429.903 6.318 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccccc3Cl)c(C(F)(F)F)[nH]c2c1 587625602 GVXBANFUKCUAOQ-UHFFFAOYSA-N 431.685 7.545 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Oc2ccc(C#N)cc2)N1 587744144 YZGUGCJJTKQUFE-PSLXWICFSA-N 437.312 5.876 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)N1 587819105 GQTCHAZPIUTFLF-NPMABZOXSA-N 434.393 5.845 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#Cc3ccccc3)s2)N1 587844913 CPFKDBOWENZOLH-FPTDNZKUSA-N 426.354 5.673 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2c1c(C=O)cn2C(=O)OC(C)(C)C 587911200 NKYNGRIOSKJVKE-UHFFFAOYSA-N 439.895 5.307 30 1 IKEF COc1ccc([C@@]2(c3ccnc(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963188796 ATWRALHDNQQLDF-LOYHVIPDSA-N 445.566 5.814 30 1 IKEF CCCCCCCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccn1 1772574043 YBVNGRXJDBHDPG-VWLOTQADSA-N 448.607 6.525 30 1 IKEF O=C1C2=C(Nc3ccccc3S[C@@H]2c2cccc(O)c2)c2cc(Cl)c(Cl)cc21 1857591609 JINZQMKGDRIYSL-JOCHJYFZSA-N 426.324 6.566 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@@]3(C=C4[C@H](C(C)C)CC[C@@H](C)[C@H]4CC3)C[C@H]2C(C)C)C1(C)C 1857755259 VBRJBFPGRNHVMG-WZMPPWBHSA-N 440.668 7.240 30 1 IKEF CC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc4c(c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c1ccccc1SC1=C(O)O[C@@](COc2ccccc2)(c2ccccc2)CC1=O 28470900 PGRBADBRACMLMC-SANMLTNESA-N 432.541 6.032 30 1 IKEF COc1ccc(/N=C(\O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cn1 33781766 WICKCPOZPLNAEM-UHFFFAOYSA-N 447.804 5.108 30 1 IKEF CC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc(Br)cc2)c1 40828691 ZMAOSHJVAXPCDT-UHFFFAOYSA-N 426.378 5.657 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCCC[n+]1ccccc1 96915614 LGPRFTISHFLDFP-UHFFFAOYSA-O 442.601 6.979 30 1 IKEF CCOC(OCC)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(OCC)OCC)cc2)cc1 169352048 AOWXEKJUCRUODJ-IWGRKNQJSA-N 438.564 6.126 30 1 IKEF CC(C)CC[C@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 195390495 VBKMUVJFDXBWIW-RMOHBJTPSA-N 441.612 5.492 30 1 IKEF C#CCC1(c2nc3cc(OCCCCCCCC)c(Br)cc3[nH]2)CCCCC1 586877720 LTKVIHYOFGZTEM-UHFFFAOYSA-N 445.445 7.290 30 1 IKEF COc1cc(F)ccc1-c1cccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587158590 PAEZKCJNXLVHAE-UHFFFAOYSA-N 436.284 5.603 30 1 IKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447138 MBUPFDRLFIUWQF-QHMHTVIGSA-N 446.587 5.713 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447346 QLODCENBKRVKHZ-MBEZDYHHSA-N 426.641 7.683 30 1 IKEF CCCCCCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587794080 NUTJGFFWUXURQG-HJPURHCSSA-N 434.393 6.561 30 1 IKEF C=C(C)[C@@H]1CCC2=C[C@]3(C[C@@H](C)[C@]2(C)C1)N[C@H](C)Cc1ccc(F)c(Br)c13 587816549 ADSCNQMHTNWFGB-FYZSCJJGSA-N 432.421 6.666 30 1 IKEF N#CCCCCCC[C@]1(c2ccc(Cl)nc2)NCCc2cccc(-c3ccccc3)c21 962656672 BUVMPNIDOJVEOL-HHHXNRCGSA-N 429.995 6.655 30 1 IKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)OCC)CC[C@@]45C[C@]35CC[C@]12C 2356397870 JUHDBRLYJDFSRN-CHBHFLTISA-N 441.656 6.392 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)COCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 3800605 AXZXYLZESSVCIQ-VFXFBGGWSA-N 446.672 5.331 30 1 IKEF Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1 8624033 ILGOAYOABITJSG-IFMALSPDSA-N 436.481 5.582 30 1 IKEF biogenic C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 27418704 PSWKLSOBPNHZSY-KSGLHGLESA-N 430.673 5.951 30 1 IKEF CCCC[C@@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)=NO1 28012400 MKMXEOIBEFRGOU-GGXNLFCQSA-N 427.585 5.246 30 1 IKEF CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 95562753 OPIJRMKRZTVOMM-QYDIFEFTSA-N 448.688 6.583 30 1 IKEF CC(C)C[C@@H](C(=O)O)c1cc(C#N)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c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c1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587187843 LWHYZCUPKAWQKZ-AWEZNQCLSA-N 436.924 5.311 30 1 IKEF N#Cc1cccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2O)c1 587571850 MSJBGPYHZKWCSF-KCWPFWIISA-N 435.435 5.339 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@]2(C#N)Cc2ccc(F)cc2)N1 587734547 NZKAGVRNNVEDTO-GBSMKCJWSA-N 431.324 5.393 30 1 IKEF C=CCc1cccc2nc(CCCCC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CC)[nH]c12 587959603 MHWXDXYSKUIBKK-ROAWXDDRSA-N 442.691 9.146 30 1 IKEF CCCCCCCCCCCCNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N 653793642 HCWRMBJJTLEOOL-UHFFFAOYSA-N 438.568 5.978 30 1 IKEF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2c(Cl)cc(C(F)(F)F)cc2C(F)(F)F)N1 962903197 WCAUTZPZCNDLNP-SWLSCSKDSA-N 441.730 5.205 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)O[C@@H](CO)CO[C@@H](C)C(=O)O 2356285759 KOLAFJFESDNVMY-VXKWHMMOSA-N 428.610 5.418 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356523713 BSUXWWBLECNZOQ-IZPGRSGBSA-N 426.685 7.124 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)C1 2356779041 JXFMSYQRXUUOOG-PBWSGDRGSA-N 438.696 8.703 30 1 IKEF C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O 13819845 LVEVTMWLRZZDCH-NHCUHLMSSA-N 432.695 7.717 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1C/C(=N\O)[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C 28968326 XAGCPTKPIHMOLA-HDQSSBGESA-N 447.704 6.414 30 1 IKEF Cc1c(Nc2c(C#N)cnc3sc(-c4csc(CN(C)C)c4)cc23)ccc2[nH]ccc12 40934290 YSWBUBWIVNTGAC-UHFFFAOYSA-N 443.601 6.491 30 1 IKEF CC(C)c1nc2c(C#N)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1 45355568 VQRTZDLCUUUFRV-UHFFFAOYSA-N 431.517 5.192 30 1 IKEF C=C[C@H]1CN(CCCCCCC)CC[C@H]1C[C@H](O)Cc1ccnc2cc(O)c(OC)cc12 49604927 XQOPWIPFVNZVOR-FUDKSRODSA-N 440.628 5.337 30 1 IKEF O=C1/C(=N\c2ccc(/N=C/c3ccccc3O)cc2)c2ccccc2N1Cc1ccccc1 103206762 MHMUCRYERSHVJX-ORPWNYHKSA-N 431.495 5.810 30 1 IKEF CC[C@@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118936802 UKMCCFHULJHJNS-WOGPQAFRSA-N 426.685 6.980 30 1 IKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@@H](CC(C)(C)C)C2)[C@]13C(=O)O 169360152 RQGVBAXAGFGLBI-ZDWLNFEISA-N 441.612 5.492 30 1 IKEF Cc1cccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1 197914817 JAACIJHWVYXYDP-UHFFFAOYSA-N 449.579 6.717 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(CC)CC 255223432 KQJDEZHTINCILX-FNUPQVQASA-N 426.729 8.335 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccn3c2/C=C\C(=O)O)cc1 587906901 YNKPGKDDWZKFRE-OWBHPGMISA-N 428.875 5.161 30 1 IKEF Cc1cc(Br)cc2c1[C@]1(CC2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188128 ACFAAJMSYZGALK-RSXGOPAZSA-N 443.388 6.070 30 1 IKEF C=C(CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356306920 LATZJDGEDRBGDY-JDYKLIOPSA-N 446.716 6.111 30 1 IKEF C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC 2356313417 YMZIWMHPJZTFCJ-FJIVUHINSA-N 440.756 8.581 30 1 IKEF C=C(CC[C@]1(C)C(C)=CC(=O)C[C@H]1C)[C@H](CCC(C)=CCCC1=CC(=O)OC1)OC(C)=O 2356514768 MICPPCUXZWOLDN-NKPLSRDGSA-N 442.596 5.806 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC(=O)C=COc1ccccc1O 2356517592 OECGJWGQWVWZRT-UHFFFAOYSA-N 444.700 9.286 30 1 IKEF C=C1C=C2C=CC3=C4CC[C@H]([C@H](C=C[C@H](C)CCC)CC)[C@]4(CC)CC[C@H]3[C@]2(CC)CC1 2356743509 HOLXDQBNXFLQAX-DFYDXELFSA-N 432.736 9.761 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cccc(Cl)c1)C=CC2=O 28567764 PACNPQQKKSYVCW-CWHJHJRUSA-N 442.939 5.389 30 1 IKEF CCCCCCC#Cc1cc(C#N)ccc1CO[C@H](c1ccc(C#N)cc1)c1cncn1C 36330335 NIKJJDARCUJOSC-MUUNZHRXSA-N 436.559 5.792 30 1 IKEF CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O 40414075 UFNSPVPZCKZBHN-FQRUVTKNSA-N 430.585 5.509 30 1 IKEF biogenic CCCCCCCCCCCCCCCCNc1ccc(C(=O)O[C@@H]2CCCCO2)cc1 43664042 QPAGAYNJVDPRDI-HHHXNRCGSA-N 445.688 8.263 30 1 IKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccco1)c1nc([C@@H](O)CCC)co1 49881421 GIICRZUNUKTLDB-WIOPSUGQSA-N 447.616 7.435 30 1 IKEF CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2csc(-c3ccccc3)n2)cc1 84741162 OKUXXATYQVKWDN-SAPNQHFASA-N 443.590 5.549 30 1 IKEF CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 95579731 JWOVCCOMDVBTGP-KKMKTNMSSA-N 427.854 5.786 30 1 IKEF C=C(C)[C@H]1C/C=C(/C)CCCC2=C(C1)O[C@@]1(CCC/C(C)=C\C[C@@H](C(=C)C)CC1=O)CC2 103133968 DMKVPFLNEBAOOV-HMHAZWTCSA-N 436.680 8.564 30 1 IKEF CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@H]1O[C@H]12 146179548 JMDOPYKOMRTNRE-HIYUSKLLSA-N 440.712 7.156 30 1 IKEF CCCCCCC(=O)N(CCCC/C=C\CCCCCCC1=N[S@](=O)ON1)C(C)C 203757495 JONZCZDQBIPRQT-PNLWHQRKSA-N 441.682 5.773 30 1 IKEF C=CCc1cccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 586963965 SPLPRYPOVVCMHB-UHFFFAOYSA-N 437.956 5.076 30 1 IKEF CCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587479727 JBXFIODOAHFPLQ-VWLOTQADSA-N 440.580 6.799 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2c(Cc3ccccc3)c(C(F)(F)Cl)[nH]c2c1 587625288 AIPVJCWUGQVAMS-UHFFFAOYSA-N 427.722 7.084 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCCC2)([C@H](C#N)c2ccccc2)N1 587733018 NAJHUNHQAFECIS-OFSQETHSSA-N 427.361 5.815 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(CC#N)s2)N1 587850110 XDDQTWCBHLRBMN-FPTDNZKUSA-N 441.369 5.542 30 1 IKEF CCCOc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587880709 ZBKQQLFCEDPDQK-UHFFFAOYSA-N 440.754 5.155 30 1 IKEF Cc1ccc(C(=O)/C=C\c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 587965224 IHJXNFRUTPYFTM-YPKPFQOOSA-N 449.432 6.039 30 1 IKEF CC(C)[C@H]1CC[C@H](NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1 618011785 JFHNERUCADILDZ-RZFKFIIISA-N 440.635 6.480 30 1 IKEF CCCCCCCNC(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(F)cc2)cc1 1772650369 DGZGLWCHYWJJIB-UHFFFAOYSA-N 425.573 7.017 30 1 IKEF CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2[C@@H]1C#Cc1ccccc1)OCO3 1857766853 AEHQSBQRXKJEFO-QFIPXVFZSA-N 433.463 5.507 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]12 2356333476 RHFMSWIBMNZMLY-BIRRXDFYSA-N 436.680 7.188 30 1 IKEF CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@H]1[C@@](C#N)(OC=O)c1cccc(Oc2ccccc2)c1 2356373399 ZDMGTJPVWLSUND-UZKOGDIHSA-N 449.856 6.328 30 1 IKEF CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[C@@H](O)CC1(C)C 2356463956 SRFGYSDKAKCEJR-GDLZYMKVSA-N 444.659 7.530 30 1 IKEF CC(C)=CCCC(C)=C[C@@H](O)[C@H](O)C(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O 2356657204 XTNDEUGOLGGYFA-KAYWLYCHSA-N 440.624 5.878 30 1 IKEF C=CCc1cccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc12 6006859 DGOJDXCXQFCQTB-UHFFFAOYSA-N 446.572 5.698 30 1 IKEF CCN(CC)CC#CCCC1([C@](O)(c2ccccc2)C2CCCC2)SCCCS1 13821721 RXEBVZUXHUCJMA-VWLOTQADSA-N 431.711 5.756 30 1 IKEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1 13904292 SPHSCWQRCJOWIB-ZLGPJQJGSA-N 443.543 5.827 30 1 IKEF CCOP(=O)(CCC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1)OCC 26578876 NPTPNUWKWMYFLS-UHFFFAOYSA-N 440.611 6.835 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)CO)C[C@@H](O)C[C@@H]1O 38791772 VWDJAJQRYLHABH-XIARFCAJSA-N 430.673 5.952 30 1 IKEF C/C=C/C=C/C(=O)O/N=C/[C@@H]1C(C)=NN(c2ccc(C)cc2)[C@H]1Sc1ccc(F)cc1 40862406 AHJNZEJIBUZQFQ-RGBYMVJXSA-N 437.540 5.726 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 49872147 RFCPTXGFYWKJJB-PAVXNAHZSA-N 442.728 6.997 30 1 IKEF N#C[C@@H](c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73353572 BLVLFAUCIRCENR-IBGZPJMESA-N 438.289 5.546 30 1 IKEF COc1ccc(/C=C2\C(=O)c3ccccc3O[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 103216344 KSNIYMINNLRKGI-UHYFKCDISA-N 432.472 5.121 30 1 IKEF C[C@]12C=CC(=O)CC1=NC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)CC[C@@H]12 169714180 XIVXALPTVRINEY-RDVHIADPSA-N 448.651 5.120 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 238754061 NNBFVQGAQFOUGZ-GZWGHHNOSA-N 430.673 5.496 30 1 IKEF CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(F)cc4)nn3)c2)cc1 299827034 VKWHQOLPBJWVEM-LICLKQGHSA-N 440.522 5.816 30 1 IKEF CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626517 WPTDWLPCZFMVFJ-UHFFFAOYSA-N 425.294 7.454 30 1 IKEF O=C(c1c(C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587633399 CMGLGHMDXYCTIP-UHFFFAOYSA-N 449.166 5.977 30 1 IKEF Cc1cc(OC(C)C)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587885208 YOVQSAOPTPINRY-UHFFFAOYSA-N 441.358 5.348 30 1 IKEF COc1ccc2cc(C(C)=O)ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888305 KMYFFLQJRLVVEU-UHFFFAOYSA-N 440.326 5.068 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 587902386 SYCSEDWNHFWSDH-UHFFFAOYSA-N 446.717 6.013 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(Oc2ccc(Br)cn2)c1 587907704 FWYSICQEJNMMKM-UHFFFAOYSA-N 444.712 5.707 30 1 IKEF C=CCON=C(c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C(C)C 1772602335 YSGUAIPNMSYUQK-XSBVVTFOSA-N 425.613 6.468 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1C[C@H](O)C(C)=CCC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356339611 QXSVGYIHTCMMOA-JDYLRREKSA-N 444.744 7.840 30 1 IKEF C=CCC(=CCCC(C)=CCCC=C(C)CCC=C(C)CC[C@@H]1OC1(C)C)CCC=CC 2356627300 DOTTUEYUTNVWMJ-PMERELPUSA-N 438.740 9.982 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@]4(C)CC[C@H]4OC(=O)[C@]34C)[C@H]12 2356651444 NSMXRZALRASABN-YZXNYJNOSA-N 438.696 7.569 30 1 IKEF CC(C)[C@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H]1C 2356735432 XUBCLKHKJZCPFZ-DWUUUCMISA-N 428.701 7.156 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H](C(C)=CCCC(C)C)CC[C@]23C)[C@@]1(C)CCC(=O)O 2356784250 NUJQBRDVEPPTHP-WKKUXKKNSA-N 440.712 8.595 30 1 IKEF N#CC1(c2cccc(F)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 28818990 KINFYPLEHVOHBB-UHFFFAOYSA-N 434.437 5.175 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791787 AXZXYLZESSVCIQ-GVDNANGZSA-N 446.672 5.331 30 1 IKEF Cc1cc(C#CC(C)(C)O)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1 45261752 PEMQIEAWPBHJTG-UHFFFAOYSA-N 442.475 5.137 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)ncn3Cc2n[nH]c3ncccc23)c1 73224380 MCAOJHWGZUMVHI-UHFFFAOYSA-N 435.274 5.327 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5c(C)cc(C)cc45)[C@H]3C[C@H]12 82052991 LJILJHSYPXIFFK-MJAYBKNESA-N 434.624 5.539 30 1 IKEF N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 84652688 AYPKOBSJMAUBFQ-UHFFFAOYSA-N 431.448 5.435 30 1 IKEF CCCCCCCC[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)CCCCC 86046358 CTMPSTSOUDNRQN-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic CCCCC/N=C(\N)Nc1ccc2cc3ccc(/N=C(\N)NCCCCC)cc3nc2c1 95555125 VLOOZTQVIOHKFC-UHFFFAOYSA-N 433.604 5.031 30 1 IKEF CSc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@@H]2c2ccccc2OCC2CC2)cc1 96176940 UAWKVFXQPIIFBF-QFIPXVFZSA-N 437.561 5.322 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2/C(=C\C)C(=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 103089983 XTQQLVJPORCMAK-KYUXBDNTSA-N 430.585 5.206 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccc([N+](=O)[O-])cc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253683768 IGCYFQGHDYXXLF-ZSDKOCFRSA-N 439.577 6.116 30 1 IKEF CCCCCCCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599505 GHJVWNFPTDVGGA-LSYYVWMOSA-N 430.544 7.000 30 1 IKEF O=C(c1ccccc1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625977 OTRHDGKTQPOEPS-UHFFFAOYSA-N 425.250 6.455 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccc([C@@H](C)C#N)c2)N1 587728811 BLUQKNDWZJCMDQ-QLODZENZSA-N 449.367 6.041 30 1 IKEF COc1ccc(-c2ccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(O)c2)cc1OC 587927616 SWHUTMMWIINZRO-UHFFFAOYSA-N 439.393 5.510 30 1 IKEF CC1=C2C(=O)[C@H]([C@@H](C)C(=O)OCc3ccccc3)CC[C@@]2(C)C=C[C@H]1Cc1ccccc1 1857616845 VSTPWLFEMYBSKZ-WCHJTNLRSA-N 428.572 6.097 30 1 IKEF CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC2=CC(=O)[C@@H](c3ccoc3)[C@@H]2O)OC1=O 1857644355 MEWUANPUSYZACZ-AYYZUFLBSA-N 426.509 5.039 30 1 IKEF CC(C)[C@H](C)[C@H](O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2C3=O 2356325947 RTQWQWAJAUQCJI-SDFCOKBLSA-N 444.656 5.060 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29486598 QPTWRYOQVNBAPE-BURPHODISA-N 430.673 5.951 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 40487318 ADQAJGPAAIXEPU-CQSVHLBTSA-N 438.615 5.809 30 1 IKEF CSc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1 64503573 AYLXXBKBNYZVEN-HZHRSRAPSA-N 425.018 7.528 30 1 IKEF CCCCCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1 72180456 UPVPIMIFHGJYCY-UHFFFAOYSA-N 425.580 6.342 30 1 IKEF O=C(C[n+]1cn([C@@H](c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccccc1 95590680 AWOUAUWGSGJJHS-PMERELPUSA-N 443.526 6.196 30 1 IKEF CCC[C@@]1(Cc2ccc3ccccc3c2)CC(=O)C(Sc2cc(C)ccc2C)=C(O)O1 101481785 VFCQZZZKBUCCDT-HHHXNRCGSA-N 432.585 7.047 30 1 IKEF CC1=CC([C@@]2(C)CCC(C)=C3C=C(C)[C@]4(CCC[C@@H]4C)C(=O)[C@H]32)=CC(=O)[C@@]12CCC[C@@H]2C 238767083 QPLGXXNSCABWOF-IXEFIDQXSA-N 432.648 7.316 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]12 253961036 KGUHFCVSCDQVEU-QMVYKWLLSA-N 442.684 6.699 30 1 IKEF COc1ccc(-c2ccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(F)c2)c(F)c1 587150672 DHFLEGFDTZZWQV-UHFFFAOYSA-N 429.348 6.074 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1cc2c3c(cccc3n1)CC2 587216177 VHSIPZWMNAFVOX-MVRZZEOJSA-N 441.615 6.053 30 1 IKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OCC)c1OC 587597206 QBMSGBUVHZZTDC-ATIYNZHBSA-N 432.472 5.231 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ccc(C#N)c(O)c3)c2)N1 587735304 VQAOCUHLCRKXJE-NPMABZOXSA-N 437.312 5.456 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587744042 YRAAWASFHGAOMN-DMZKTXOQSA-N 441.300 5.255 30 1 IKEF COC(=O)c1c(O)c(Br)cc2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907186 GQDDRWPKFZWKAU-UHFFFAOYSA-N 445.696 5.156 30 1 IKEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587956698 KREJNOCJIWWRKC-UHFFFAOYSA-N 444.000 5.924 30 1 IKEF C=C[C@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(OC)C(C)C 2356451742 QAEGQEWDOLCCQB-HNJLLUEOSA-N 442.728 7.570 30 1 IKEF N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(C=Cc3ccc(Cl)cc3)c2=O)c1 2356641055 CCTULZMIHFXVFQ-VWNXMTODSA-N 441.962 5.163 30 1 IKEF N#Cc1ccc(-c2ccc(OCCCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1 13492620 JQKWVICASNBZKT-UHFFFAOYSA-N 438.483 5.345 30 1 IKEF COc1cccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)c1 13859722 HSEMCFXZXOTWPR-UHFFFAOYSA-N 444.490 6.373 30 1 IKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 19898405 ZEDMWGZGYJPECM-WSYWIKOFSA-N 431.532 5.936 30 1 IKEF CCCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 26394448 GCNIAMGXSPUREJ-GLQOIEGPSA-N 428.661 5.282 30 1 IKEF CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCCCc1ccccc1 49089604 CQTXKVWGBAUUJO-YVADOFBFSA-N 428.985 5.749 30 1 IKEF CN1CCc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 53294142 TXSFZALDGGIYJG-UHFFFAOYSA-N 439.993 5.298 30 1 IKEF CCCCCCCCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)P(=O)(O)O 71332375 LFNQUIQNRKQHRN-RUZDIDTESA-N 447.556 6.833 30 1 IKEF CCCCCCCCCCOCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 95583361 ZTEGYYWFJAGWJQ-PKTZIBPZSA-N 448.604 5.139 30 1 IKEF C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc3ccccc3c2)c1 96915316 IJFOOVQHZFZWGM-FQEVSTJZSA-N 431.515 6.320 30 1 IKEF O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 98084459 ZYMBUQHYAJWEKK-MDWZMJQESA-N 447.947 5.843 30 1 IKEF Fc1ccc([C@H]2N[C@@H](c3ccc(F)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1 101995270 RGBVBCQNQZFFQV-POTDNYQPSA-N 432.514 6.340 30 1 IKEF COc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2ccc(C)cn2)c(OC)c1 103660364 WIAOPPKQKPPRNN-HSZRJFAPSA-N 433.508 5.504 30 1 IKEF CCC(CC)[C@@H]1C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 165743999 OSYJTEVIPYRGNR-HSZRJFAPSA-N 446.503 5.197 30 1 IKEF COc1ccc([C@H]2Cc3ccccc3[C@H](C3=C(O)O[C@@](C)(c4ccccc4)CC3=O)C2)cc1 169348308 HZUHMPFCTIWWHP-DQGPIALTSA-N 440.539 6.183 30 1 IKEF CCCCC/C=C\CC#CC/C=C\C/C(I)=C\CCCC(=O)O 238775487 YRNZRWQELMWXCT-WTRZDSATSA-N 428.354 6.427 30 1 IKEF Fc1cc(Br)cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587109807 KBBSVDQSASDYIJ-UHFFFAOYSA-N 441.144 6.093 30 1 IKEF C=CCn1c2ccccc2n2nc(C)c([C@]3(C)CC(=O)c4ccc(O)c(CCC)c4O3)c12 587480235 CYWFTQZYNGYXMQ-SANMLTNESA-N 429.520 5.322 30 1 IKEF C=C[C@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587677883 IVOIDOANGGEDDM-BBATYDOGSA-N 425.139 5.315 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(C(F)(F)F)c2)N1 587714685 WQQKVOXCAVPLDM-VOJFVSQTSA-N 427.239 5.298 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2ccc(C#N)cc2)N1 587735074 OWFUKZCHOCVDRZ-PSLXWICFSA-N 439.303 5.425 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2Oc2ccc(C#N)cc2)N1 587769391 GBCZUQRHEYMNQM-YEJXKQKISA-N 438.300 5.271 30 1 IKEF CCCCCCCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587790817 GXDRSIRPUQANPD-MZNJEOGPSA-N 448.420 6.951 30 1 IKEF C=CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OCC=C)c1 587802492 SKPXLIAUYVILOP-JLCFBVMHSA-N 432.333 5.341 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(Cl)c2[nH]1 587962273 CIMAYXNSADRQJA-DEFJSTEDSA-N 427.032 7.153 30 1 IKEF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc1 653859559 FSJUUMHKAZICMF-NXVVXOECSA-N 429.907 6.010 30 1 IKEF Cc1sc2c(c1C)CCN[C@@]21CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO)[C@H]3CC[C@@]21C 963016284 XYUJEEVWWYSBBH-HLSJZJEQSA-N 439.665 5.210 30 1 IKEF CCCCCCC[C@]1(c2ncco2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178385 JRAIVYODTYKKIP-XLIONFOSSA-N 444.881 5.550 30 1 IKEF N#CC[C@@]1(c2cc(F)cc(F)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833524 WNSXLOFCOXEVER-SANMLTNESA-N 429.470 5.328 30 1 IKEF N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)c1 1772586140 NEJNGZUMSGEAGC-UHFFFAOYSA-N 440.524 5.746 30 1 IKEF CCc1ccc(S[C@@H]2c3ccc(N(CC)CC)cc3Oc3nc(N)c(C#N)c(N)c32)cc1 1772598575 OLARDYSBUYETCS-HSZRJFAPSA-N 445.592 5.514 30 1 IKEF C[C@H](CCCC=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCc1ccccc1 2356358011 WVDDKWWZSZONMU-HSZRJFAPSA-N 434.620 7.211 30 1 IKEF CC(C)=CCC[C@H](C=O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356734442 ONSRPEFIZJATHF-CZMOZJQASA-N 438.696 7.556 30 1 IKEF CCCCCCCC[C@H](c1nc2ccccc2[nH]1)N1CCN=C1c1cc2ccccc2[nH]1 72141352 KZLHOLOKNWMNOA-RUZDIDTESA-N 427.596 6.598 30 3 IKEF CN1C(=O)c2ccccc2[C@H](/C(O)=N/c2cccc(C#N)c2)[C@H]1c1cn(C)c2ccccc12 4793523 HXLQNRMTWCPFQH-LOSJGSFVSA-N 434.499 5.249 30 1 IKEF Oc1c(/N=N\C(S)=N\c2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c1 13520693 YFDVIUYECSKAOK-RQZHXJHFSA-N 438.915 6.889 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 13652300 WKTIGYIYJKESCJ-HMTLPFBXSA-N 430.673 6.095 30 1 IKEF CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2c(C#N)cccc2n1 13728663 GTKWUYYSYAHRHC-UHFFFAOYSA-N 432.487 5.095 30 1 IKEF CSc1ccc(-c2ccccc2[C@H]2CCC(Cl)(Cl)C[C@H]2C(=O)NCC#N)cc1 28569174 GLZDKRQTDOWMEO-WOJBJXKFSA-N 433.404 5.773 30 1 IKEF CCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1ccccc1 43470006 MYXMZCZUIUOYNG-RUZDIDTESA-N 432.674 6.078 30 1 IKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)CCC(=O)OC(C)(C)C 44386668 MWODQGJPDWEORS-NRFANRHFSA-N 425.654 6.273 30 1 IKEF in-vivo CC(=O)O[C@@H]1C[C@]2(C)C[C@](O)([C@@H]3CC=C(C)C(=O)C3)CC[C@@H]2[C@]2(C)CCCC(C)(C)[C@H]12 85899512 ZTMQHXLRDHJYRQ-JCEUDUIYSA-N 430.629 5.617 30 1 IKEF biogenic COc1cc(/C=C2\C(=O)c3cc(Cl)ccc3O[C@@H]2c2ccc(O)c(OC)c2)ccc1O 103216480 AULUYBGHQHCWSF-GYJKOMSBSA-N 438.863 5.168 30 1 IKEF C#C/C(C)=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118920928 LGBIOWFICRZFSP-BJBDFNAUSA-N 436.724 7.782 30 1 IKEF C=C(C)[C@H]1CC[C@](C)(O)[C@@H]1CC1=C(O)[C@@](C)(CC=C(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C1O 169359098 SEHZNEFMBPPMQP-HQOJJYOBSA-N 444.612 5.915 30 1 IKEF C=C(C)C(=O)CC/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O)C(=O)O 212960397 YKFFEGLEYDXVEF-LKMPAJLCSA-N 440.580 6.338 30 1 IKEF C=C(C)[C@@H]1CCC2=Cc3nc4c(oc5ccccc54)c(-c4cccc(OC)c4)c3[C@@H](C)[C@]2(C)C1 587367772 UZKPYCCVBPGHBA-BJJWGTRISA-N 449.594 8.540 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O2 587381777 LOAHISYAXGWFJG-CYBMUJFWSA-N 437.302 5.550 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(S)cc2)cc1 587895050 AFADSFLSCZBXMZ-UHFFFAOYSA-N 426.368 5.660 30 1 IKEF CCOC(=O)CCCCC[C@]1(c2cccc(C#N)c2)NCCc2c(Cl)cc(Cl)cc21 963111859 SJWVLDCIKURPNN-XMMPIXPASA-N 445.390 5.768 30 1 IKEF CC(C)C(=O)[C@@H]1C(=O)c2ccccc2[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963198546 WGAGCKGQICNCSZ-GEBXHLAXSA-N 434.539 5.091 30 1 IKEF CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1 1857610584 IGQHONMFVLIBGA-KNYXRDEQSA-N 440.522 5.694 30 1 IKEF O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3Cl)nn1)c1c(ccc3ccccc13)O2 1857746339 DEOHYADXXHCULX-DEOSSOPVSA-N 427.891 5.605 30 1 IKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]1CC1=C(O)[C@@H](CC=C(C)C)C(=O)C(C(=O)CCCCC)=C1O 2356514889 PJXZTUINTPYHEN-FMIMRNNVSA-N 444.612 6.059 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356608620 REJPMTZFOIEIOY-UQGKUNMXSA-N 426.685 7.412 30 1 IKEF C=C1C[C@]2(CC[C@]3(CCC[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C1CCCCC1 2356729143 JEPUIYALBFAVBZ-XSLQYWSPSA-N 426.685 7.056 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356732132 ZDLANHOEMYUVGP-MZKNPJKRSA-N 430.717 6.852 30 1 IKEF C=C(C)[C@H]1CCC(C)=CCC[C@@]23C(=O)O[C@H]1[C@H]2[C@@]12C=C(CCC=C(C)CCC=C(C)C1)[C@H]3O2 2356748158 ZIJCUJGIUKESJO-PNAIKNKXSA-N 448.647 7.161 30 1 IKEF N#CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 5839931 SYPKLCOQWFFGPG-UHFFFAOYSA-N 441.535 5.563 30 1 IKEF COc1ccc([C@](C#N)(CC#CCN(C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 13556974 NJQUGYLOUWRRIX-MRTWRDBHSA-N 434.624 5.415 30 1 IKEF CCCCCCCCCCCCCCCCCC[C@@H](N)C(=O)N(O)CC[N+](C)(C)C 64560704 KWRDUALLWSLXFY-XMMPIXPASA-N 428.726 5.889 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 70454375 NIHUANQNBVIFHH-UHFFFAOYSA-N 446.760 10.242 30 1 IKEF biogenic,in-vitro Cc1cccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc12 73224394 CYSTYXVRTBCXCN-AATRIKPKSA-N 439.705 5.759 30 1 IKEF O=C(/C=C/c1ccc(Cl)cc1)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)cc1O 103166609 BLDGKMNEEVXTHU-YDWXAUTNSA-N 439.294 6.197 30 1 IKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br 104003394 JGPFRYNMFXRSBL-LLSVDPNXSA-N 446.385 6.235 30 1 IKEF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@H](C(=O)CCCCCCCCCCCCCCC)C1=O 169693633 YMGSVIMGHXFXPY-MGTMNMCVSA-N 434.686 7.387 30 1 IKEF CCCCCCCCOc1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2cc1Br 586884059 JSBSLLNZELMSOK-INIZCTEOSA-N 435.406 6.682 30 1 IKEF CCOc1ccc(C=Nc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587427382 DRAWVBXKACKRPE-KCWPFWIISA-N 427.500 5.507 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2 587480592 DYFJEWDBADXQSY-SHQCIBLASA-N 435.564 6.086 30 1 IKEF O=C(c1cccs1)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587645057 JEWFAHQTEFGKFY-UHFFFAOYSA-N 440.296 5.658 30 1 IKEF Cc1ccccc1[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587734175 QNGHSTJJILVIKF-VOIUYBSRSA-N 435.340 5.594 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#CC(=O)c2ccccc2)(c2ccccc2)N1 587814011 FJFBLHDENAVURY-CRICUBBOSA-N 448.335 5.252 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1[C@H]2[C@H](C)[C@@H](C)CC[C@@]2(C)CC[C@H]1C 2356430944 XHXRUABNTFWFLY-GGKMXCPXSA-N 426.729 8.191 30 1 IKEF CC(C)=CCCC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](O)CC[C@@]12C 2356633449 YSFGMSKQXKVXAR-BAPHYHNDSA-N 438.696 7.744 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356745641 NNBFVQGAQFOUGZ-PMVHGKDNSA-N 430.673 5.496 30 1 IKEF Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1 1145714 YYOIKJDQMGWVTK-BCHBDCPOSA-N 440.334 5.454 30 1 IKEF CCCCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc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biogenic C=C1CC[C@@H]2[C@@H](C1)c1c(cc(CCCCC)c(I)c1O)OC2(C)C 87722505 QXTFGMDXTYDIMR-HZPDHXFCSA-N 440.365 6.340 30 1 IKEF CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)CO)s2)cc1C(F)(F)F 103238298 KVDGXWIXFMCNCK-FQEVSTJZSA-N 430.536 5.734 30 1 IKEF COc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)c2c1C=CC(C)(C)O2 169311463 PYRBRSNQGPWLED-FYWRMAATSA-N 449.550 6.779 30 1 IKEF COc1c(C)c(O)c(C(C)=O)c(O)c1C[C@@H]1C=C(CC=C(C)C)C(O)=C(C(C)=O)[C@H]1C 238751659 KSKFEKVAJYCWQU-UGSOOPFHSA-N 428.525 5.110 30 1 IKEF Fc1ccc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2c1 587109774 JTLKPSWZJKOYFT-UHFFFAOYSA-N 440.318 7.199 30 1 IKEF O=C(/C=C/c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1)c1ccccc1 587615308 GNIBGVXACACDIX-SRYIUSJDSA-N 438.435 5.584 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587733711 RWFPESZJLXGAQO-PSLXWICFSA-N 439.303 5.425 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccc3ccc4cccc1c4c32 587888581 JSMRYVGIQHTMOO-UHFFFAOYSA-N 442.345 6.601 30 1 IKEF Cc1cc(OC(F)(F)F)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892126 ZEZVWMKODQCXBO-UHFFFAOYSA-N 430.253 5.105 30 1 IKEF N#C[C@H](c1ccc(Cl)cc1Cl)[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962698017 CLSDWTYMMQWNJJ-KBRIMQKVSA-N 447.215 5.099 30 1 IKEF O=C1C=C[C@@]2(C(c3ccc(C(F)(F)F)cc3)=C1)c1ccsc1CCN2Cc1ccco1 962704040 IBQNILBKAYEAOZ-QHCPKHFHSA-N 441.474 5.836 30 1 IKEF C=C1CC[C@H]2[C@]3(C)CC[C@@H](C(C)(C)O)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 1857584921 WJLHNBLWQUYSAS-PUVJKWOHSA-N 444.612 5.212 30 1 IKEF CCC(CC)(c1ccc[nH]1)c1ccc(C/C(=N\O)c2cn(-c3ccc(Cl)cc3)nn2)[nH]1 1857650533 FPJKABJYXZYLSH-TURZUDJPSA-N 436.947 5.104 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356356048 KIILAFJJEYEVJN-FOOJCXTOSA-N 438.652 6.655 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C 2356550107 BNDKTJICWITGHR-HHDSETMOSA-N 438.696 7.722 30 1 IKEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)(C[C@@H]3[C@H]4OC(=O)C[C@H]3[C@H](OC(=O)CC(C)C)O4)[C@@H]12 2356791703 IWNWROHMHZHLGJ-ZQYAAMEJSA-N 432.601 5.626 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356800692 RDDMGNKOUXELPS-VGKSIOHZSA-N 444.700 6.031 30 1 IKEF CC(=O)[C@@]12O[C@@](C)(c3ccco3)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1696708 PDWGBWJIJZYLQQ-TULYHXAISA-N 438.564 5.337 30 1 IKEF C/C(=C\Cc1cc(O)cc(C)c1O)CC1=C2C[C@@H](O)C(C)(C)O[C@@H]1C(C)(C)CCCC2=O 13430992 WXFPZMDPYITLJE-KRPNSALFSA-N 442.596 5.289 30 1 IKEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27208524 RMHQJORXOPJQKI-KSYHRFAASA-N 441.619 5.757 30 1 IKEF CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2ccc(OC)cc2C1 42923472 IJOJZZRIPHFIBA-MUUNZHRXSA-N 429.733 8.404 30 1 IKEF CCCCC[C@H](C)/N=C(/Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br 45335593 MPXCSUUBWISUOQ-AWEZNQCLSA-N 449.349 5.912 30 1 IKEF CCOc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68573779 ZMJRAVHJWOHEQQ-SNVBAGLBSA-N 449.216 5.059 30 1 IKEF biogenic CC(C)Oc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@H]5CC(=O)O)no2)cc1C#N 84740225 KWTLLGKUNNSDNF-AWEZNQCLSA-N 442.475 5.048 30 1 IKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)C(=C)[C@@H]1O 220826180 ZEVBNQULIOXDBE-LEHMOOCBSA-N 428.657 5.871 30 1 IKEF C#CCN(Cc1nc2ccc(F)c(F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191648 WPAAEZZPDGSBBE-UHFFFAOYSA-N 443.453 5.225 30 1 IKEF N#CC[C@]1(c2c(Cl)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324939 AZKTZJNBUCTRKV-REWPJTCUSA-N 442.273 6.006 30 1 IKEF CCCCCCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884837 QNWHRKBTNBOKMB-UHFFFAOYSA-N 430.419 6.607 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C)c(F)cc2[nH]1 587962567 YNSGDGGSSFIXOV-KHPPLWFESA-N 442.707 9.761 30 1 IKEF CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C#N)cc3)c2)c(Cl)c1 653895781 QLXFZIROYFVUPS-UHFFFAOYSA-N 427.287 6.378 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(OCc2ccccn2)cc1 963198825 AWZKQNXLXYWBCF-VMPREFPWSA-N 431.539 5.873 30 1 IKEF O=C(/C=C/c1ccccc1)c1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 1772575498 XSTRNNFGWUBWGZ-AWNIVKPZSA-N 437.370 6.216 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]3O)C(C)C 1857618887 JFHMPCBVGPEDHD-OFEIRVMVSA-N 440.668 6.303 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@]2(C)[C@@H]1C 2356540752 JHLGPIIIEPAGHP-GTTDLWCMSA-N 440.756 8.415 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 2356613536 PCIZFQVDNDHRPP-OJDIVWLASA-N 428.657 5.657 30 1 IKEF CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1 2356734506 SESLBPIXVOYQJJ-UHFFFAOYSA-N 446.672 8.219 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CC[C@]12O 2356788761 CKFFPLRELSUIHH-RIGVKSNKSA-N 444.700 6.031 30 1 IKEF C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@@H]2OC(=O)C=C2CO)COC(C)=O)CCC[C@@H]1C 2356797604 ODTIBAXMELBUFT-IDNYDCHQSA-N 444.612 5.599 30 1 IKEF CCC1=CN(CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)[CH]C=C1 2356822719 QGADMPLPCJTFCN-UHFFFAOYSA-N 440.867 5.300 30 1 IKEF CC1=C[C@H](C)[C@@H]2[C@H](C=C[C@H]3[C@H]2C(O)=C(Cl)C(=O)[C@H](C)C(=O)O[C@@H](C)C=CC=C[C@H]3C)C1 2356850581 PRDYFVACIFYQON-MLKVWXRKSA-N 444.999 5.915 30 1 IKEF CC(C)N(CCCOc1ccc(N/C(=N/c2ccccc2)c2ccccc2)cc1)C(C)C 5314594 KPXXQRRHWHWRAN-UHFFFAOYSA-N 429.608 6.765 30 1 IKEF COc1cc(C)c2c(c1)CC[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@@]3(C)C1)O2 15044783 HISWTECQBAVTJH-UPRLRBBYSA-N 440.624 6.104 30 1 IKEF biogenic COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1 28650953 OLQBEZIUIOSKNH-HMAPJEAMSA-N 434.488 5.153 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@@]21C)C(C)C 28974889 DNWGDOYQDCNQQI-GUNASTJBSA-N 430.673 5.738 30 1 IKEF COc1cccc(/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)c1 34858499 FPUOAWILNNXNQZ-ZEQRLZLVSA-N 425.488 5.375 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@H]3O[C@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO)C(C)C 35862004 NKDBUQIVVQRQDP-RZHVVHHFSA-N 446.672 5.308 30 1 IKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@@H](C)CCc3ccc(F)cc3)cc1OC2(C)C 45167306 HJPXNGOZYDYWTF-VQTJNVASSA-N 447.594 6.167 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 49881767 GPCQIPUVKXSNKM-JGRLSXHCSA-N 430.673 5.737 30 1 IKEF biogenic CN(CCCCc1ccccc1)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 103245872 CEWRSNJQYOZBFD-GDLZYMKVSA-N 442.578 6.206 30 1 IKEF CCOC(=O)C1=C(c2ccsc2)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)[O-] 169720118 AVQMMWKPEULFDO-UHFFFAOYSA-N 447.556 5.068 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@]2(C)[C@H]1C 238747471 JHLGPIIIEPAGHP-GOTRRAIUSA-N 440.756 8.415 30 1 IKEF O/N=C(/c1ccc(Br)cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 299871952 ZOFSXVMZDDWJNA-COOPMVRXSA-N 444.332 6.422 30 1 IKEF N#CC[C@@]1(c2cc3cc(Br)ccc3o2)CC(=O)c2ccc3c(c2O1)CCCC3 587495439 DDVJAIUNRIIYGB-QHCPKHFHSA-N 436.305 5.848 30 1 IKEF CCn1cc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cn1 587625987 OZUXHAPVYCTIKO-UHFFFAOYSA-N 425.279 5.591 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ncn(C3CCCC3)c2cc1F 587896368 RIZDCSDNAACWCE-UHFFFAOYSA-N 444.337 5.308 30 1 IKEF CC(C)(CC(=O)/C=C/c1ccc(C(F)(F)F)cc1)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 653799662 IQEQUJPVFPJQBT-XFYVYHTKSA-N 442.433 5.814 30 1 IKEF C[C@@]1(c2ccc(N=Cc3ccccc3Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962670352 QQKDLRWWVADJSQ-LJAQVGFWSA-N 436.986 7.167 30 1 IKEF COC1=C(C(C)(C)C)[C@]2(NCCc3c(Cl)cc(Cl)cc32)C(=O)[C@H](C(C)(C)C)C1=O 963108231 NBUPLJGGHSSJRK-MWTRTKDXSA-N 438.395 5.095 30 1 IKEF Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3occn23)c(Cl)c1 1857547554 DMGHCKHRLCSCBM-LGJNPRDNSA-N 436.298 6.605 30 1 IKEF Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc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c1ccc(O)c(OC)c1 2356609082 NAVDQEOBTUFKOL-UHFFFAOYSA-N 444.656 7.995 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]45O[C@@H]4[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C 2356723854 VSKOELNSOFBWQU-JERNNESSSA-N 428.657 5.513 30 1 IKEF C=CCO[C@H](CCc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968776 KPAXBIAZFPSKKK-GDLZYMKVSA-N 439.599 7.154 30 1 IKEF O=S(=O)(O[C@@H](CNCc1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl 73141474 NSDDELBXOJHMBW-FQEVSTJZSA-N 436.360 5.230 30 1 IKEF CCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100822736 VHQDWLQRQWSIDD-WAQQIABFSA-N 427.629 6.223 30 1 IKEF O=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12 101070872 BUCFALJOQKQOFN-BYDYWQTQSA-N 448.660 5.068 30 1 IKEF CCC[C@@H]1C(C(=O)SCCc2ccccc2)=C(C)N=C(c2ccccc2)[C@H]1C(=O)OCC 169721257 ZWJCPSWEKHXRBU-VWNXMTODSA-N 449.616 5.861 30 1 IKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(CO)CC[C@]32C)[C@@]1(C)[C@@H](O)CC 238739086 SAFRXOFPEZBYAC-UKWZGEMDSA-N 442.728 7.163 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@H](C)C=NOC[C@@H](C)[C@@H](OCc1ccccc1)C(C)C 254012987 MWTCQRUHLHPMAV-ZBVBGGFBSA-N 439.640 6.744 30 1 IKEF O=C(CCCCCOc1c(F)c(F)c(F)c(F)c1F)Nc1ccnc(C(F)(F)F)c1 299870880 XALGKYKMFLWVCY-UHFFFAOYSA-N 442.306 5.374 30 1 IKEF N#Cc1nc(Cl)cc2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc12 586997898 FSAVHZBEFLHKQI-VURMDHGXSA-N 425.673 5.676 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C#N)c2ccc(Cl)c(Cl)c2)N1 587695373 NIUFXRWPMSTGGR-ZMDDKVTMSA-N 428.132 5.778 30 1 IKEF C=CCc1cc(/C=C2\CN(C(C)C)C/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O 1772638328 JZKLIXJXNMGJCH-FEZYOMQXSA-N 429.560 5.315 30 1 IKEF C=C(C)[C@H](C)/C=C/[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1857742915 UPKVFBJFCYGFEP-YEDAAILESA-N 430.673 5.352 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356681155 IMUOIZMPQYDUCI-GJNZUDDGSA-N 444.700 6.175 30 1 IKEF CC(C)[C@@]1(CC[C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1 2356791847 JAYAFRXVQSSHTJ-POQHKHLSSA-N 446.672 5.141 30 1 IKEF CCCCCCCCCC=CCC=CCC=CCC=CCCCC1=C[C@](C)(O)OC1=O 2356807487 XURLNYGVZODNTC-MUUNZHRXSA-N 428.657 7.884 30 1 IKEF C#C[C@H](O)/C=C/CCCCCCC#CC/C=C\CC#CCCCCCCCC[C@@H](O)C#C 6004431 JXQKKFJMXWVGJQ-NWSNFHSNSA-N 434.664 6.335 30 1 IKEF C=CC(C)(C)c1cc([C@@H]2c3ccc(O)cc3OC[C@H]2c2ccc(OC)cc2O)c(O)cc1O 14586789 VHXUYQLQLXQKKP-FNZWTVRRSA-N 448.515 5.289 30 1 IKEF biogenic Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1 34799971 XQWATEKYOOFROO-UHFFFAOYSA-N 444.897 5.574 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C 34801336 XSKSYGFCCOCDBL-ZGKOGFQCSA-N 442.688 5.719 30 1 IKEF CCN(CC)CCCNc1nc2c(Nc3cccc(C#N)c3)c3ccccc3nc2s1 40876595 ZEYNSIRBUHZSQY-UHFFFAOYSA-N 430.581 5.604 30 1 IKEF O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(F)cc1 64532170 MUMWSXHTWWVJHP-CIAFOILYSA-N 429.419 6.169 30 1 IKEF N#C[C@H](c1c(F)cccc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73241687 BKRQCXBJBFEUEJ-QGZVFWFLSA-N 438.289 5.546 30 1 IKEF COCc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176746 NNYPDACNWFAKHL-HSZRJFAPSA-N 447.556 5.687 30 1 IKEF O=C(O)c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 98083881 JHQUUEVCDORJQF-VOYPSTMSSA-N 436.439 5.472 30 1 IKEF Cc1ccc(C(=O)/C=C/C2=C/C(=C/NC(C)C)C(=O)c3ccc4c(C)cc(=O)oc4c32)cc1 102410742 AFCFKUSCRMIECM-SYHWEURASA-N 439.511 5.311 30 1 IKEF C=C([C@H](C)CC)[C@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118938643 OERZNDZNQUPHIT-KICVUQFASA-N 426.729 8.191 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@]3(C)C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2[C@@H]1C 238778476 IVFSJTPYUPKGPZ-GAXYUJEZSA-N 440.756 8.415 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)cc2Cl)N1 587692269 GMBPMLOMWVZTHH-YPMLDQLKSA-N 428.132 5.586 30 1 IKEF CN1CCc2c(Br)cccc2[C@@]1(c1ccc(C#N)cc1)c1ccc(Cl)nc1 963271904 XDDCFZGRNJWAFB-JOCHJYFZSA-N 438.756 5.149 30 1 IKEF CCCCCCC=CCCCCCCCC[C@@H]1CC1=CCCC=CCCCC(=O)OC 2356459344 IRHOHFUQPSUKNO-HHHXNRCGSA-N 430.717 9.260 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@H](C)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356643582 XWIWUUQPYXGWKA-BSVNPCBVSA-N 442.728 8.675 30 1 IKEF COC(=O)C[C@]1(CC=C(C)CCC=C(C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O 2356709153 QGSGXSGJCAHWTQ-BVAGGSTKSA-N 430.585 5.806 30 1 IKEF CN(C)/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@H]2Cc1cccc2ccccc12 26573513 VZTWYAFKHYFVBJ-DFVFNMDZSA-N 426.539 5.723 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]23C)OC1=O 28568475 NFEAURPDDCSCJD-WUKYPOLFSA-N 426.597 5.025 30 1 IKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1Br 43664094 BXEWYNODXUZNKL-UHFFFAOYSA-N 440.466 8.041 30 1 IKEF COc1cc(/C(C)=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc(OC)c1OC 64539880 MJWQYNJGVNILSA-STBIYBPSSA-N 442.519 5.083 30 1 IKEF CNC(=O)c1cc2ncn(-c3ccc(C#N)cc3)c2cc1Oc1c(C)cc(CCC#N)cc1C 95557512 VKVAVWFSNXEYTE-UHFFFAOYSA-N 449.514 5.122 30 1 IKEF C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 97654287 BIADSXOKHZFLSN-PAYSPYBJSA-N 428.745 8.869 30 1 IKEF in-vitro CN1CCN(/C=N\c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1 100529821 GSLMHCIDVZVFAJ-OFWBYEQRSA-N 449.558 5.242 30 1 IKEF Clc1cccc(Cl)c1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1c(Cl)cccc1Cl 103175957 GWVMFOHLFMAOMJ-KYDQTCIDSA-N 428.190 7.149 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 139392152 GNWJAPYCBGRHLA-TVAOHXMYSA-N 426.641 5.482 30 1 IKEF C[C@]1([C@H](C#N)c2c(F)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332600 LZIJPRBRQUYHFG-CUHUQNRHSA-N 439.845 5.749 30 1 IKEF CCOCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C 653827895 DGEKQSLZXAEIPN-UHFFFAOYSA-N 440.547 6.286 30 1 IKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1857626815 FMNHMKJQPJAHCG-FGRSSHNPSA-N 446.716 5.966 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C=O)[C@H](O)CC[C@@]34C)[C@H]12 2356414610 LSDFXSXITCNKRS-YPBKUOSCSA-N 440.712 7.204 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O 2356681434 USHMBEFGKMCIBD-MZAZIKSTSA-N 426.641 5.577 30 1 IKEF CC1(C)CCC[C@]2(C)C(=O)CC[C@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@H](O)C[C@@H]12 2356681592 ZGAZLDOAFMUNOH-HVILCJLYSA-N 426.622 5.467 30 1 IKEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2CC=C(C(C)=O)C[C@]21C 2356801851 QWWRICICFSWPIJ-QPNUCNIPSA-N 430.629 5.475 30 1 IKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]23C[C@]24[C@H](O)[C@@H]2O[C@@]25C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C 2356805123 ZPOJZIPXQRHSSY-TZMAKBLQSA-N 442.684 5.737 30 1 IKEF CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC[C@H](O)CC(=O)O 2356865567 WCLKVRWECDXUNI-NDEPHWFRSA-N 446.587 6.309 30 1 IKEF COc1ccc(/N=C/c2cn(-c3ccc(OC)cc3)cc2/C=N/c2ccc(OC)cc2)cc1 13583215 XIHHTRFAFJNCHR-LPHFKDDMSA-N 439.515 6.004 30 1 IKEF COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)cc1 19925248 HVPAOTAQPUXXBB-WPWMEQJKSA-N 440.503 5.282 30 1 IKEF CC1(C)CC[C@@]2(C=O)CC[C@@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 34292991 STHRNDDZYFUIDO-NCMAIKCASA-N 440.712 7.348 30 1 IKEF in-man O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 40950452 UCDSTHUSWYVCBO-LZWSPWQCSA-N 427.356 6.698 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCN(C)C)cc1 42989167 VKFCHHYJNREGBW-OCOZRVBESA-N 445.688 7.275 30 1 IKEF CCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 43463179 MIEAEXDOVNYXAR-ILBGXUMGSA-N 444.524 5.238 30 1 IKEF O=C(Nc1ccccc1C(F)(F)F)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68575013 QBMKHMJPLQCWRQ-UHFFFAOYSA-N 444.297 5.933 30 1 IKEF biogenic CC#C[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3nc(-c4ccc(C)cc4)sc32)cc1 71334571 RDGSLINMZIQBIF-NZQKXSOJSA-N 431.557 6.157 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)[C@@](C)(O)CO 149509053 AHSMWMWSJAPFEP-RHYGMODWSA-N 428.657 5.728 30 1 IKEF C=CCc1cccc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c12 587013437 OMRGANNGVBGJTC-UHFFFAOYSA-N 441.987 7.326 30 1 IKEF C=CCn1c2ccccc2n2nc(C)c(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)c12 587106139 LXIMYPRTCBTVLA-UHFFFAOYSA-N 440.506 6.210 30 1 IKEF CCCc1c(O)ccc2c1O[C@](c1cccc(OC)c1)([C@@H](CC#N)c1ccccc1)CC2=O 587471085 YQQLXRSAMOHDGW-RBJSKKJNSA-N 441.527 5.911 30 1 IKEF C=CCC[C@]1(/C=C\[C@@H]2C(C)=CCCC2(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813217 NIBUUPDTFDMBGD-KVRUIVFGSA-N 446.448 7.223 30 1 IKEF CN(C)c1nc2ccccc2c(O)c1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188451 ASBJRZSCQPMCEL-AZGAKELHSA-N 434.543 5.219 30 1 IKEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCC5)CC3)c2c1 1857588024 BIULMVQRVRFGEB-UHFFFAOYSA-N 449.602 5.221 30 1 IKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@]5(C(C)C)CC=C(C)CC5)CCC[C@]4(C)[C@H]2CC[C@H]1C3 2356285642 CMRBNBQSOJNLFB-RXAMXEMOSA-N 438.696 8.024 30 1 IKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CC1=C3[C@]2(O)CC[C@]3(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O 2356510856 OSDBFYYNQOZBLN-DMYCGYCUSA-N 442.684 6.239 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@@H]1C 2356785059 RFOLNDLIDMOUME-HTVGNCJWSA-N 442.728 6.996 30 1 IKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 19644103 KHNWDQYQBYHCMD-BLAKKCAZSA-N 445.943 5.135 30 1 IKEF COCC[C@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl 36286371 DIFWLIKHISATKJ-VQIMIIECSA-N 449.330 5.324 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 40430169 HHUONKOYXSHOJU-QRQCRPRQSA-N 442.342 5.528 30 1 IKEF CC[C@@H](C(C)C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 43617529 WMIMSUWFEVELJW-WCXYYVNKSA-N 444.700 5.983 30 1 IKEF C=C1C[C@H](C[C@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)OC1=O 58661095 SAODSJHDCZTVAT-HPNZEMCUSA-N 426.597 5.025 30 1 IKEF in-vitro CCCCCC/C=C\CCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)O)[C@H]1CCN 85505830 YAXGIBQUYKSCLN-AZQUJGETSA-N 427.673 7.008 30 1 IKEF biogenic,in-vitro CC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(=O)C=C(N[C@@H](C(=O)O)C(C)C)C2=O)[C@@H]1C 103101380 BJERDOMCCSOVLH-UFWCJVTCSA-N 443.584 5.032 30 1 IKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N2C[C@H](C)C[C@@H](C)C2)n1 104928822 YUCAXTMZSWMLJZ-WOJBJXKFSA-N 441.620 5.927 30 1 IKEF CC1(C)CC[C@H]2C(=O)C[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 238754073 BMBYWLPZWQBCDV-QNBZDEJNSA-N 438.652 6.345 30 1 IKEF CCCCCCCCCCCCSC1=C(Cl)C(=O)N(CCC(=O)OC)[S@]1=O 253679202 SCZPCNQHBPMVMI-MHZLTWQESA-N 438.055 5.117 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256456164 RTLYBAROICXXTM-RLJAFNOQSA-N 442.772 8.661 30 1 IKEF endogenous,in-man N#CC[C@]1(c2cccc(OC(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330196 NAWIBNFBZXCABV-XUZZJYLKSA-N 439.389 5.301 30 1 IKEF Cc1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C(F)(F)F)o1 587331961 REUQAGPHWPIFAH-SIKLNZKXSA-N 445.368 5.620 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587525452 NGPQQQJQXFBVQG-UFHPHHKVSA-N 431.576 6.150 30 1 IKEF N#CC[C@]1(c2ccccc2OC(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558603 XMLQRZQOFGSSSW-SIKLNZKXSA-N 441.361 5.062 30 1 IKEF CCCCCCCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587794657 PIBKDJSLGABBLQ-BXKMTCNYSA-N 448.420 6.735 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccc(-c3cccc4ccccc34)c2)cc1 587906353 BJXHWFIYRDJRMH-UHFFFAOYSA-N 444.961 8.236 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(/C=C2\N=C(SC)SC2=O)c1 587921449 ZHZOLCLCBDEUCE-ATVHPVEESA-N 429.950 5.090 30 1 IKEF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc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c1ccc(OCc2cc(-c3ccccc3)on2)cc1)C1CCCCC1)C(=O)O 13557857 ULRGTCVDTMDYOD-QTPRHWQCSA-N 448.519 6.019 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 39163757 AAWDFZLRWKPZJQ-QBOITZEOSA-N 426.685 6.958 30 1 IKEF CCCCCCCc1cc(-c2ccc(OCC(=O)OCC)cc2)ccc1OCCN(C)C 103257558 NKURDROWAMQEIM-UHFFFAOYSA-N 441.612 5.749 30 1 IKEF CCCCCCCC[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813040 MPVCLJULLPLRBL-KOSHJBKYSA-N 432.421 7.117 30 1 IKEF CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587893626 ZUUVFSPPDQDVPR-UHFFFAOYSA-N 426.290 5.161 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(F)c(F)c(F)c2[nH]1 587963150 OVQHINPNFBTXDN-QBFIEURXSA-N 446.557 6.917 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCC#N)(c2c(F)cc(C(F)(F)F)cc2F)N1 962949840 RONWQJYBXAUCOV-PEBXRYMYSA-N 433.424 5.937 30 1 IKEF COc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(O)cc1Br 963210362 ZNHVOOAYCJNKMG-ZJSXRUAMSA-N 449.348 5.376 30 1 IKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CC#N)C[C@@H](C)C(C)(C)C 963903712 FBANFPKFPPAFKU-YMJPAYASSA-N 442.600 5.813 30 1 IKEF C#CCNCc1ccc2c(c1)c1cc(-c3ccc(OC)cc3)ccc1n2CCCN(C)C 1857539816 FXCLYPDNUHSQEM-UHFFFAOYSA-N 425.576 5.145 30 1 IKEF CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(N4CC(O)C4)n3)s2)cc1 1857759816 HYEUWQUTIGKKEZ-UHFFFAOYSA-N 438.597 5.106 30 1 IKEF CC(=O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356401786 OFCRTSLCFMHLHM-SPZVZXGQSA-N 442.684 6.527 30 1 IKEF C=C(C)C=C1C=C([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 2356429122 KTQNKQGNHDOFPA-HEXRXXJLSA-N 448.647 7.104 30 1 IKEF CC[C@@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356578286 LXRLKMAYPPIRJM-MNTCVBCLSA-N 428.701 7.204 30 1 IKEF C=C(C[C@@H](O)[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356628404 RKCFKUWMXLAPFS-IQSUWMIKSA-N 442.640 5.799 30 1 IKEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12 13336997 XTQQLVJPORCMAK-OMPMXYHZSA-N 430.585 5.206 30 1 IKEF in-man COc1ccc(COc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1 13859715 UOFMRDSTTBZYDZ-UHFFFAOYSA-N 430.507 6.733 30 1 IKEF C=C1CCC[C@@H]2[C@@](C)(CC[C@@]3(C)CCn4cnc5ncnc(c54)N3OC)[C@H](C)CC[C@@]12C 32302159 DKZOPFDEEROAIQ-IDSXKDCHSA-N 437.632 5.936 30 1 IKEF CCCCCCCCCCCC[N+](CC)(CCO)CCCCCCCCCCCC 38158014 CKFQUIQSFVXUCV-UHFFFAOYSA-N 426.794 8.657 30 1 IKEF COC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1=O 40395171 VLOFDOVDZZTCKF-JYHGMIBOSA-N 444.656 5.721 30 1 IKEF Cc1cc(O)cc2c1O[C@](C)(CC1=C3C[C@@H](O)C(C)(C)O[C@H]1C(C)(C)CCCC3=O)CC2 40874416 ZTHCYPHYCZDHSI-GYZWWNDVSA-N 442.596 5.179 30 1 IKEF biogenic CC1(C)C[C@@H](O)C[C@](C)(CNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)C1 82068863 NYXFZMTYJWFCBF-AMGIVPHBSA-N 442.563 5.797 30 1 IKEF CCCC[C@H](CC)CNC(=O)[C@H](CCSC)Nc1nc(-c2ccc(C#N)cc2)cs1 82194121 RCBBZODSUBFKIX-PXNSSMCTSA-N 444.670 5.548 30 1 IKEF COc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176672 BSWNCSNMXUOKCA-NRFANRHFSA-N 448.544 5.252 30 1 IKEF Cc1cc(C)c(-c2nc3ccncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 98185526 FLKWHHWEWWGOJG-UHFFFAOYSA-N 435.531 5.133 30 1 IKEF N#Cc1ccc(OCc2ccc3nsnc3c2)cc1O[C@H](CCC(=O)O)c1ccccc1 207471483 BRNLOCVNSLNZBE-JOCHJYFZSA-N 445.500 5.127 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@H]2[C@@H]3O 257557810 USHMBEFGKMCIBD-ICBCIHCQSA-N 426.641 5.577 30 1 IKEF endogenous,in-man C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 587708704 ZIBOTQUWBNHKSH-RRAGMBSWSA-N 444.135 5.335 30 1 IKEF C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OCC 587802422 RQSDZFRCOAUWSQ-JLCFBVMHSA-N 448.376 5.738 30 1 IKEF Nc1cc(F)ccc1Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893812 FBQPJNHPOKVCRA-UHFFFAOYSA-N 443.305 5.217 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(Cl)c1I 587917446 KADUCIHNQVHEQH-UHFFFAOYSA-N 437.491 5.660 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C)cc(C)c2[nH]1 587961233 SASQOOZJQJJIRC-VAWYXSNFSA-N 438.744 9.930 30 1 IKEF CC(=CCCC(C)=CCCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CO 2356611545 AUMNDJSQPDHCKI-UHFFFAOYSA-N 426.597 6.246 30 1 IKEF C=C(C)[C@@H](O)CCc1cc(C(=O)C=Cc2ccc(O)c(CCC(C)=CC)c2)c(O)cc1O 2356627256 BRRHACVRCUYDLI-QHCPKHFHSA-N 436.548 5.468 30 1 IKEF C[C@H](C=C[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356689562 NHJZKKCNKMFNLM-PXVAHSRTSA-N 438.696 7.530 30 1 IKEF C=CC[C@@H]1C=C[C@H](Oc2ccc(C)cc2)[C@H](COC(=O)NCc2cccc3ccccc23)O1 8035600 NVFVGUCHECTBCR-NPAAKHOSSA-N 443.543 5.722 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 13559153 GPVOQWAYDISNNG-VWLOTQADSA-N 448.353 6.572 30 1 IKEF CO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/OCC#N)cc3)c2)CCO[C@@H](C)C1 28761966 OLABRZGPRXRJDJ-AEOMXWHFSA-N 428.529 5.282 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@H]1O 29332815 PSWKLSOBPNHZSY-UVLNLNHJSA-N 430.673 5.951 30 1 IKEF CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2 43077738 MVFGNQQJJQEHLD-OQNFHVEWSA-N 434.600 5.026 30 1 IKEF CCCCCCCCCCCCSC1=C(Cl)C(=O)N(CCC(=O)OC)S1=O 49709464 SCZPCNQHBPMVMI-UHFFFAOYSA-N 438.055 5.117 30 1 IKEF O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1)N1C(=N2)Sc2ccccc21 103238770 GWBJRPCOZJTVBA-NRFANRHFSA-N 428.900 5.696 30 1 IKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118915300 IXHACUTUTOCSJE-CACOWVKTSA-N 440.756 8.415 30 1 IKEF in-man C=C(C)CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 167065087 QZIPJFDHUBMDBB-JLHYYAGUSA-N 426.545 5.585 30 1 IKEF O=C(c1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)C(F)(F)C(F)(F)F 587645225 LKHOCBBJTHQGKB-UHFFFAOYSA-N 434.267 5.759 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)c(C#N)c2)N1 587681070 WCULHMHCUPIGJV-XTZNXHDOSA-N 438.138 5.020 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CC(=O)c1ccccc1 587879755 HUYXSGUXPCCWQA-UHFFFAOYSA-N 436.338 5.129 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(Cl)c(F)c1Cl 587891924 IBUHBONVNNVAEJ-UHFFFAOYSA-N 439.528 5.803 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3c(cc2[nH]1)OCO3 587965171 OYWTYFBIQXXILO-ODNSSPKLSA-N 436.596 6.228 30 1 IKEF N#Cc1ccc(N2CCN(C(=O)N3c4ccccc4Oc4ccc(Cl)cc43)CC2)cc1 1772628002 XYQYETJPKKEJKA-UHFFFAOYSA-N 430.895 5.398 30 1 IKEF CC[C@H](C)OP(=O)(N/N=C1\C(=O)C2=C(OC(C)(C)CC2)c2ccccc21)O[C@@H](C)CC 1857597728 IYQLZZGJPQKETB-DMOAKKIOSA-N 448.500 5.601 30 1 IKEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc2ccc3ccccc3c2c1 1857639714 VDEOSEJVKXCKHI-JFLUYQESSA-N 437.524 5.489 30 1 IKEF CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)C1CCCCC1)C(=O)c1ccccc1C2=O 2356355988 XMCOTZLDFODUEY-SVBPBHIXSA-N 438.564 5.614 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C(=O)C[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356392804 PTHAFFCJPZUCOQ-PAKUZGPFSA-N 440.712 7.204 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356652953 VSCQIKVLPQYCJG-HGWLZVRRSA-N 430.673 5.641 30 1 IKEF CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@H]1c1cccc(Br)c1 95599706 GQKDYGFFSFJDER-IBGZPJMESA-N 449.801 5.397 30 3 IKEF COC(=O)c1c(Nc2ccc(Cl)cc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C 28713205 AEUJRUGRXNJSFI-HKOYGPOVSA-N 430.913 5.475 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O 28826591 WSOQRILWMPFFKN-ROKPMTFOSA-N 437.451 7.900 30 1 IKEF C[C@H](CC#CC(C)(C)O)C[C@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C 29394518 BBJMVDBNUOOFAC-KHHQFLOVSA-N 430.673 5.644 30 1 IKEF C[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 42924020 SKMMAHRIKRAUSX-XVHLXPJUSA-N 439.386 6.978 30 1 IKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 85878879 XXIKKMLIDXLAIK-KFGOYSRMSA-N 436.592 6.239 30 1 IKEF biogenic CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(Br)cc32)C(=O)C1 100305831 HZCFFFPQAHFXBZ-LJQANCHMSA-N 445.353 5.143 30 1 IKEF CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)OCC)C1CC(=O)/C=C/c1ccccc1 103286557 NHUFBUFRFXGEFP-OUKQBFOZSA-N 436.508 5.242 30 1 IKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 104072432 QBVDRHRPACHXBV-OMSIWZRRSA-N 427.541 5.579 30 1 IKEF O=C(O)CCC/C=C\C#CCCCCCCCCC=C(Br)Br 166218113 RYCNQYTYWZHHOH-NTMALXAHSA-N 434.212 6.553 30 1 IKEF CCCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 253636938 XEEOFGDMYYXUMT-WLAHBLINSA-N 425.613 5.012 30 1 IKEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@@H]4[C@H]5[C@@H]6CC/C(=N\O)[C@H]5[C@@]3(CC[C@@H]12)C[C@H]4C(C)(C)O6 299832849 GRPLLKLORGBETE-CITKHVGFSA-N 443.628 5.442 30 1 IKEF CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(C#N)cc1)c1ccc(-c2ccccc2)cc1 299860669 GYKZTPPDIWHYHM-JQAQQEILSA-N 437.587 5.735 30 1 IKEF C=CCOc1c(Cl)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587694204 PBILDOXAQBLZQI-YPMLDQLKSA-N 445.159 6.083 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1NC(=O)c1ccccc1 587900095 HDWVHIAFYIKVRM-UHFFFAOYSA-N 440.724 5.763 30 1 IKEF N#Cc1cccc(-c2ccc3ncc4nc(O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c1 653848962 OOOBDANQXBLKKW-UHFFFAOYSA-N 430.389 5.837 30 1 IKEF CCCCCCCCCC[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1cccn1C 962378284 YFYYXNRSZXAMPD-GDLZYMKVSA-N 448.720 7.919 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=CC(=O)c3c2ccc2c3ccc3ccccc32)N1 962945689 JROGBRRAQXBNHH-HZAQMHFWSA-N 428.535 6.395 30 1 IKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(Cl)c(F)c3)no2)cc1 1857563579 XBMQGJBWDIACKV-AWNIVKPZSA-N 433.866 6.609 30 1 IKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=CC(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356499595 HEUFBSIXCXCJJE-USBPSHRJSA-N 448.647 6.900 30 1 IKEF CCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CCC)O1 2356617202 UIKGSXDREMPCSW-PRAQEBQASA-N 444.549 7.086 30 1 IKEF CCCCCCCC[C@@H]1[C@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1618973 QWCYEDXOPGWJIG-CJHTWYGVSA-N 442.603 6.925 30 1 IKEF CCCCCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc2C(C)C)N1 36349959 VKKMWXJRPJWJHM-UHFFFAOYSA-N 444.668 6.182 30 1 IKEF CCCCCCCCCC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1 43411752 FXWZMLQRSJAVJM-MYIHVTGJSA-N 441.612 5.542 30 1 IKEF O/N=C(\NCc1cc(F)ccc1F)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72102986 NAXJWOGDYGSOEB-UHFFFAOYSA-N 445.425 5.977 30 1 IKEF Cc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)cc1 84731426 SFUCEKBBLZIREF-GHRIWEEISA-N 444.534 6.788 30 1 IKEF CC1=C2C[C@]34CC[C@@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@]12C=C[C@H]4N3C[C@]31CCC2 85548240 FAMWEEBXPYVVEC-DPMPUXPHSA-N 441.703 7.430 30 1 IKEF biogenic,in-vitro O=C(C[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccc2ccccc2c1 95587244 MDAFFGYMJITHJV-SSEXGKCCSA-N 443.526 6.196 30 1 IKEF COc1ccc(C(=O)C[n+]2ccn([C@@H](C)c3ccc4oc5ccccc5c4c3)c2C)cc1 96915326 OGJAILRFGFMDMB-SFHVURJKSA-N 425.508 5.484 30 1 IKEF Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(Cc2ccccc2)c(=O)c1C#N 103201976 GODVSENRTLFEPI-UHFFFAOYSA-N 444.332 5.203 30 1 IKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br 104003390 JGPFRYNMFXRSBL-MASSPIFQSA-N 446.385 6.235 30 1 IKEF CCCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253634297 MFPNVTCFJOMZFZ-IJGWSIIZSA-N 444.656 6.288 30 1 IKEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587113234 PJOBXBCFODZFPW-KRWDZBQOSA-N 433.327 5.139 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(-c3cccc(C#N)c3)cc2)N1 587733118 NQYNFUOMUOTZPS-OYLFLEFRSA-N 435.340 5.925 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765992 LSVQUTCCACLORT-FPTDNZKUSA-N 428.349 5.074 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(F)cc2Cl)c(C=O)c1 587916972 UYOATHHRJMCHGC-UHFFFAOYSA-N 429.274 5.932 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnc(Cl)[nH]c-2n1 587963422 VUZZYHUCSTWBRK-JDNRXJNKSA-N 429.008 5.895 30 1 IKEF CCCN1[C@@H](c2ccc(OC)c(COc3ccc(C#N)cc3)c2)c2ccccc2C[C@H]1C 963222751 CSMUDXPYIDBESW-NGOKVRLYSA-N 426.560 5.892 30 1 IKEF Clc1cccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)c1 1857565355 JRMGKFBMKAIVMN-AUEPDCJTSA-N 436.751 6.574 30 1 IKEF Cc1ccc(Cn2cc(CO/N=C/c3ccc4c(c3)Sc3ccccc3N4C)nn2)cc1 1857597555 BCCMRYXXPSNMSW-VULFUBBASA-N 441.560 5.418 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356383103 AJBZENLMTKDAEK-FOYIGPIVSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@@H](O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356422539 PBSKXBAFBYXXSM-MEEPJTRUSA-N 428.701 6.750 30 1 IKEF CC(=O)C=CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)C(=O)CC[C@@H]4[C@@]3(C)CC[C@]2(C)C1 2356569745 QQLXJFLLGKNMKR-VAZCFTDISA-N 426.685 7.556 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12 2356638839 SWXIPZXTCYKJSD-GRFJDIJOSA-N 438.696 6.981 30 1 IKEF COc1cccc(-n2c(-c3cccc(OC)c3CO)c3c4c(cc(C)cc42)C=CC3=O)c1 2356799308 UHGDFHAYWIXOKF-UHFFFAOYSA-N 425.484 5.325 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5[C@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 2356824772 GYPAHNJWBKRDCP-XZFVUKNPSA-N 430.673 5.738 30 1 IKEF C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cccn4)ccc2-3)cs1)COc1ccccc1 28641793 VAPFCCHAGLSDMP-UHFFFAOYSA-N 448.551 5.385 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(CON=C2CCCCC2)[C@@]13C(=O)O 40737761 LPFKXVDHQZIGLS-MUYGILEZSA-N 427.585 5.248 30 1 IKEF CC[P+](CC)(CC)Cc1ccc(C(=O)c2ccc(C[P+](CC)(CC)CC)cc2)cc1 45355107 TVGASDKHWSSAON-UHFFFAOYSA-N 444.580 8.072 30 1 IKEF Cc1ccc(O[C@@H](C)C(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)cc1 59061846 YPBUUTRRKIQKEJ-XIPYDIPCSA-N 431.573 5.900 30 1 IKEF C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)c[nH]1 64353898 NCHIBUNXTRMMQJ-XIBGTNOMSA-N 449.679 7.207 30 1 IKEF biogenic CC[C@H](C)C(=O)C1=C(O)C(C)=C2O[C@@H](C(C)(C)O)C[C@@]2(C/C=C(\C)CCC=C(C)C)C1=O 72180474 PYZGOGXMYGHHEK-MQQRHIPASA-N 444.612 5.899 30 1 IKEF CCCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84733374 VUOWIKVAZCISFN-AMPLGARNSA-N 434.705 6.089 30 1 IKEF Cc1ccc(OC(C)(C)C(=O)O/N=C2\CCCCCCCCCCC(=O)OCCC2)cc1 103215649 YYNJQDMARYSQEO-HPNDGRJYSA-N 445.600 6.290 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1 140203481 OUVWKUKGERGVBM-UHFFFAOYSA-N 426.259 5.272 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@H](C)CC)[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1 238765756 MFXZERJGESJYPE-BHHXSYRCSA-N 430.585 5.732 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255286207 YXYBPDUPPKSWRM-YDVJUSCBSA-N 428.701 6.750 30 1 IKEF CCCCCCCCOc1cc2nc(C3(O)CCOCC3)[nH]c2cc1Br 586913238 KCCZVJMDEKFGLV-UHFFFAOYSA-N 425.367 5.063 30 1 IKEF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc(C#N)c(C#N)cc2[nH]1 587088552 ZLYZXJIQNDKNCX-SREVYHEPSA-N 433.302 5.337 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cccc2c1sc1c(Br)cccc12 587920152 BLIYNLNQPUXOES-UHFFFAOYSA-N 427.750 6.879 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C(\C)CCC=C(C)C)[nH]c2cc1Br 587967667 IFNLWRYZHRIGIF-XDJHFCHBSA-N 447.461 8.214 30 1 IKEF CCCCCCC[C@]1(c2ccc(Br)cc2)NCCc2c(C(=O)O)cccc21 963133700 RYNBKTZDMREQDU-HSZRJFAPSA-N 430.386 5.897 30 1 IKEF COc1ccccc1/C=C/C(=O)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 1857562405 ZUWSQPXYQWSTOS-VANCBJTBSA-N 432.560 5.514 30 1 IKEF O=C1/C(=C/c2ccccc2Br)COC/C1=C\c1ccccc1Br 1857761029 JKDSHBUXRJKESG-KAVGSWPWSA-N 434.127 5.278 30 1 IKEF N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 13613246 YYWBSASXGCRFHA-JCYRPKCISA-N 448.586 5.332 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C#C[C@@H](O)[C@@H](C)CC)C[C@@H](O)C[C@@H]1O 29545370 JOJSGRSRMSPYJT-JTPMLPGWSA-N 426.641 5.174 30 1 IKEF Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c(Cl)c3)nc2)cc1 38732693 DGYRGGYLBSICLJ-UHFFFAOYSA-N 437.370 5.930 30 1 IKEF CCCCCCC[C@@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 43422819 HUZBXACPNCGJKX-BSKSBMDWSA-N 448.563 6.693 30 1 IKEF Cc1cc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc(C)c1C 68573741 XEQQDRJVSFBNSD-NSHDSACASA-N 447.244 5.585 30 1 IKEF biogenic CCCc1ccc(-c2ccc(NC3=C(Br)C(=O)c4ncccc4C3=O)cc2)cc1 103007644 OKKCEVNFYMGTQN-UHFFFAOYSA-N 447.332 5.799 30 1 IKEF C[C@H](CCC(N)=[N+](C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 253632378 AOINZSOFZHURHQ-WJCUAGRGSA-O 443.740 6.142 30 1 IKEF CC(C)(Oc1ccccc1)C(=O)ON=C1CCCCCCCCCCC(=O)OCCC1 472802969 XUVKJQRQFHNNBM-UHFFFAOYSA-N 431.573 5.981 30 1 IKEF CCCCCCCCOc1cc2nc(C[S@](=O)CC3CC3)[nH]c2cc1Br 586959633 ONCKKWMXPAVRHP-AREMUKBSSA-N 441.435 5.723 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)ccc1C(F)(F)F 587893191 WOHYVKJUIKXIDY-UHFFFAOYSA-N 434.672 5.570 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(I)c1 587918084 ZPQOPOSQUJVCDH-UHFFFAOYSA-N 447.497 5.116 30 1 IKEF CCCCCCCCC[C@]1(CC2OCCO2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730106 LTUMFEFZJPRRNP-NFBKMPQASA-N 441.534 5.431 30 1 IKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCCc2cc(C#N)ccc21 963854336 OGNLDQZNRGMJGI-ZBLYBZFDSA-N 446.547 5.083 30 1 IKEF CC[C@@H](C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1)C1CCCCC1 1081815627 LTJAWEGODMRXLB-HXUWFJFHSA-N 440.500 5.934 30 1 IKEF biogenic COc1ccc(Nc2ncnc3c2[C@@H](c2cc4ccccc4[nH]2)C2=C(CCCC2=O)O3)cc1 1772575201 PYVOSJQTDPKEFZ-QFIPXVFZSA-N 438.487 5.242 30 1 IKEF Fc1cccc(-c2nnc(COc3ccccc3/C=N\Nc3nc4ccccc4s3)o2)c1 1911573991 DUFKTELSRPZWSP-MXAYSNPKSA-N 445.479 5.510 30 1 IKEF CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C=CC(=O)[C@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 2356339220 HVDFONKTLBTCGS-NQHAANSUSA-N 440.712 7.348 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CCC(=CCC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)CO 2356522865 WNXNJTRCYLQHHK-VYHMIUSJSA-N 444.744 7.842 30 1 IKEF O=C(O)c1cc(Cl)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O 13588220 ZJBPGCFRAKGMSZ-HCBMXOAHSA-N 428.725 5.307 30 1 IKEF C=C1/C(=C\C=C2/CC[C@@H](CCCCCCCC(C)(C)O)[C@]3(C)CCC[C@@H]23)C[C@@H](O)C[C@@H]1O 13682492 XFVSZHPFOVBPHV-QSEFZGMZSA-N 444.700 6.629 30 1 IKEF COc1ccc([S@](=O)c2ccc([C@@H](C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1 26267981 UXBPYISKBNGZMG-NEEKEDPPSA-N 436.621 5.514 30 1 IKEF C[C@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 42924017 SKMMAHRIKRAUSX-RTOCUEBYSA-N 439.386 6.978 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)C)OCCCCC 43226801 VWRVPJVSJBKIFH-MHZLTWQESA-N 444.834 8.483 30 1 IKEF CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)c(CC(=O)O)c1 43307456 GTJWWZQEIMANNX-UHFFFAOYSA-N 440.536 5.762 30 1 IKEF Cc1cc[n+](CC#Cc2ccc(-c3ccc(C#CC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C 71294234 LTQVQLWABHPOHE-UHFFFAOYSA-N 442.606 5.266 30 1 IKEF N#C[C@@H](c1c(F)cccc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73241685 BKRQCXBJBFEUEJ-KRWDZBQOSA-N 438.289 5.546 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H]1OC(=O)[C@H](O)[C@@H]1O 85850518 SKMYAKYLTBPVNK-TWJOJJKGSA-N 440.709 7.236 30 1 IKEF biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc3[nH]ccc3c2)cc1 95575877 HLQZNQPLNSTBCI-VWLOTQADSA-N 440.543 5.612 30 1 IKEF Fc1ccc([C@H]2N[C@@H](c3ccc(F)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1 101995276 RGBVBCQNQZFFQV-ASDGIDEWSA-N 432.514 6.340 30 1 IKEF CCCCCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 169621954 NZYGRGYXHPUIHY-GPIXMANTSA-N 434.749 10.176 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(CO)CC[C@]32C)[C@@]1(C)[C@@H](O)CC 238771363 SAFRXOFPEZBYAC-YQBHDQECSA-N 442.728 7.163 30 1 IKEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2cccc(OCc3ccccc3)c2[nH]1 586910964 UITMAFHXQROGJM-AREMUKBSSA-N 432.564 5.791 30 1 IKEF C[C@@]1(c2ccc(C#N)cc2OCC2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335085 JDYCHHZDPFWCMX-BDYUSTAISA-N 443.474 5.466 30 1 IKEF CCCCCCC/C=C\Cc1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C 587365396 KJCYPXCNOKXBFI-KHPPLWFESA-N 427.588 8.424 30 1 IKEF CCCCCCCCOc1cc2nc(-c3cccc(OC)c3O)[nH]c2cc1Br 587787065 PWMGKYGLRUWLPI-UHFFFAOYSA-N 447.373 6.446 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C2(C(F)(F)F)N=N2)cc1 587893096 UAAUMSJRRKGFLE-UHFFFAOYSA-N 440.252 5.079 30 1 IKEF CCCCOc1ccc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963187589 IOZNABGAAYGWLU-UHSQPCAPSA-N 440.587 6.261 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1C(=O)O)C(F)(F)F 963203015 JHTXIDMPSSGCNE-LADGPHEKSA-N 436.433 5.314 30 1 IKEF CCCCCCCCCCCCC/C=C/[C@H]1[C@@H](C(=O)OC)[N@@]1[S@@](=O)c1ccc(C)cc1 1857623951 AZKUUQNZEQUQCQ-NLPSIKEPSA-N 447.685 6.501 30 1 IKEF COCC1=CC[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(OC)C=CC1=O 1857628426 DVFMQGOVZZWMPW-FXVJXKIMSA-N 444.612 5.680 30 1 IKEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC(C)=CC(=O)OC)[C@@H]2CC[C@@H]3O[C@]3(C)[C@]21C 2356434353 OMCOVOZHCFGTNU-UMYNZTCESA-N 432.601 5.384 30 1 IKEF C=C1C[C@]2(CC[C@]3(CC[C@H](CCC(C)C)[C@@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C 2356438617 MYTRMOBYIKVSIN-SCSOCZBGSA-N 428.701 7.158 30 1 IKEF C=C(C[C@H](O)[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356628403 RKCFKUWMXLAPFS-IOYLNEAKSA-N 442.640 5.799 30 1 IKEF C=C[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356803676 XIEMIGOEOXEUNT-FSEGCFSWSA-N 442.684 6.095 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O 2356862045 UWKNPULCJWBBDD-RUZDIDTESA-N 429.645 6.836 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O 13819850 LVEVTMWLRZZDCH-SFTDATJTSA-N 432.695 7.717 30 1 IKEF CC(C)=CC/C=C(\C)CCC/C(C)=C/CCS[C@@H](C)CC/C=C(\C)CC[C@H]1OC1(C)C 28968426 KNGDYJYYPHKNQJ-ZDIUBCAZSA-N 446.785 9.602 30 1 IKEF C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2 71296016 NTXNFKISUSXABA-BWAHOGKJSA-N 434.532 6.524 30 1 IKEF CC(C)(C)c1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O 101319384 UAYCHAPZZMLARC-UHFFFAOYSA-N 430.569 6.737 30 1 IKEF CC(C)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103202341 ROHOLXRFTFBLLD-UHFFFAOYSA-N 449.654 5.618 30 1 IKEF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587092951 IWISQZZWGSDGKO-UHFFFAOYSA-N 432.673 6.940 30 1 IKEF CCCCCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599812 HRNFKZYBXIUAKP-LEAFIULHSA-N 438.608 7.814 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(-c3cccc(C#N)c3)cc2)N1 587730588 GEKGUSCUJZSOCC-IZHWHUGBSA-N 435.340 5.925 30 1 IKEF CCC[C@@H](CC1(c2nc3cc(C#N)c(C#N)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781170 DYXZDTWDJRWORI-FQEVSTJZSA-N 440.547 5.668 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C)c(CCNC(=O)OC(C)(C)C)c2c1 587907080 CUEPIRBUFUOHPV-UHFFFAOYSA-N 438.955 5.605 30 1 IKEF Cc1ccnc([C@]2(c3ccc(C)c(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963198991 XFOCBNAFVKYQAQ-VEEOACQBSA-N 443.594 6.422 30 1 IKEF CCCCC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC 1772610810 XSJYMIQOODDHSU-UHFFFAOYSA-N 449.679 7.198 30 1 IKEF CCCCCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1 1857757879 XHMGGLZTWGHVMD-UHFFFAOYSA-N 435.605 5.651 30 1 IKEF CC[C@]1(CC[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1(C)C 2356670462 PHHSKRKRZPZUFS-IDSDWFCOSA-N 430.717 7.380 30 1 IKEF CC(=O)OCC1=CC[C@H]2[C@](C)(C(=O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]1C=O 2356791005 GHGWPBXMZIVIFF-QYOIRFRXSA-N 428.613 5.539 30 1 IKEF C=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C/[C@@H](O)C1 28971415 USYVWERWVKDSSW-KXBDFOAZSA-N 435.608 5.521 30 1 IKEF COc1cccc(CN/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)c1 72101304 FDLYXLJGMGHFAD-UHFFFAOYSA-N 432.307 5.423 30 1 IKEF CCCCCCCCCCCCCCOc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c1 72104707 LECMCFIRGPKGGU-UHFFFAOYSA-N 434.753 7.179 30 1 IKEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccc(Cl)cc2)cc1 73199151 MZESIMKSKRCUPB-LPTHAUBOSA-N 434.919 6.432 30 1 IKEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82160148 JOZQBIGGMOJLLS-OALUTQOASA-N 431.584 5.126 30 1 IKEF COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1 95558147 KMVWYPYWHLOVLW-UHFFFAOYSA-N 432.567 5.522 30 1 IKEF CC[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 103173833 NSTKUASNQYAXSP-MIFJQIPJSA-N 426.589 6.566 30 1 IKEF CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccc(OC(F)(F)F)cc1 103184129 DLYHTAVRRGJXTQ-RTZNLTACSA-N 431.414 5.461 30 1 IKEF C[C@@H]1[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13 255261804 QXEPWZFSGASTBP-ORCHKVOBSA-N 428.701 6.990 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 255280561 XJLZCPIILZRCPS-PZEBSFPSSA-N 440.756 8.725 30 1 IKEF Fc1c(F)c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c(F)c(F)c1S 587135204 WAOHYIUZIXOWCK-UHFFFAOYSA-N 445.157 5.856 30 1 IKEF N#CC[C@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332723 RUZKQEIEEFMQMW-FYYLOGMGSA-N 442.273 6.006 30 1 IKEF COc1ccc(C=Nc2ccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587507039 QRRAAXTYNMZJHH-MUUNZHRXSA-N 425.528 6.205 30 1 IKEF N#CC[C@]1(c2c[nH]c3cc(Cl)ccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552529 SCGNPHJYCJWELK-ZJSXRUAMSA-N 430.847 5.298 30 1 IKEF CCn1ncc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)F)c1C 587626498 VOSFNPUWRGCFSB-UHFFFAOYSA-N 439.306 5.845 30 1 IKEF CC(C)(C)OC(=O)Nc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897721 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C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255234199 MHGLNDDJLDJDBG-FSJRFPPVSA-N 442.728 7.140 30 1 IKEF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587109956 YFQQKLQJGHYFGB-UHFFFAOYSA-N 442.237 5.985 30 1 IKEF N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625391 HNSOJMRAUPIEJU-UHFFFAOYSA-N 427.735 6.879 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(C)c(C)c2[nH]1 587960126 NXIDCUAQOYJNCU-VAWYXSNFSA-N 438.744 9.930 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br 587963590 OYPDTYDRBIOJEG-HZPDHXFCSA-N 435.406 6.222 30 1 IKEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)OCCCC)C[C@@]2(C)O1 685935427 FLQJTWRILTVLCE-YESLZFQESA-N 448.644 5.998 30 1 IKEF biogenic,in-vitro CC(C)(C)OC(=O)c1ccc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963199505 YOCNZZPNAHFBNQ-GGXMVOPNSA-N 438.571 6.028 30 1 IKEF CC(C)(C)C[C@@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963204582 MFUZQUWAUOCUOC-XTEPFMGCSA-N 430.542 6.768 30 1 IKEF N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)c(F)c4)cc3F)n2)cc1 1857567066 MVDJXTFVCBKEGN-UHFFFAOYSA-N 425.398 5.701 30 1 IKEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(N(C)C)cc3)c2)c(F)c1 1857763742 YSCFQGKIAYMJCA-BNXPMYBGSA-N 447.506 5.437 30 1 IKEF CCCCCCC=CC[C@H](CC)CCC[C@@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356357677 TYAMTDZTJVXNPN-SVBPBHIXSA-N 440.712 9.093 30 1 IKEF C=C1CCCC(C)(C)[C@@H]1CC(=O)C(C)=CCC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356484325 QBPAGOGQMILMOB-SMSWQATOSA-N 442.728 8.048 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 2356554105 KRWQHGRXPQWINO-GOYRFGTHSA-N 440.712 7.226 30 1 IKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)c1ccccc1 2356607110 PZYCZXMRIHVUBG-PVVAYIKHSA-N 436.592 5.964 30 1 IKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H](CO)CC=C(C)CCC=C(C)CCCC=C(C)C 2356764846 PZHZGNSCKVIFBY-WJOKGBTCSA-N 440.756 9.823 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1c(Cl)cccc1Cl 40430326 LXMOZAGRDNRNQF-CMJOXMDJSA-N 442.342 5.528 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)C(C)C 44308356 VOEURUAYFJJHCX-KZLOLLPCSA-N 426.641 6.538 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC(C)C)C[C@@H](O)/C(=C\CCO)[C@@H]1O 72120015 DSADURJUWZRUFI-FEALSOOKSA-N 428.657 5.728 30 1 IKEF CC(C)C[C@H](C(=O)O)c1cc(C#N)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1 95572549 RQXFZUNJOJYKOH-NRFANRHFSA-N 431.454 6.247 30 1 IKEF CC(C)(C)C1=CC(=C2NO[C@@H](c3ccccc3)N2c2ccccc2)C=C(C(C)(C)C)C1=O 100587893 WCAAVORRSUVHQS-SANMLTNESA-N 428.576 6.466 30 1 IKEF COc1ccc(/N=C2/N=N[C@@]3(CCCCCCCCCCC(=O)NCCC3)S2)cc1 103202294 PHTCCEMYBLODKV-IDSLFWRKSA-N 430.618 6.389 30 1 IKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 103970663 KIXZVWJIMROFBB-OHKKSBLSSA-N 447.478 6.142 30 1 IKEF CC(C)=C[C@H](O)C(=O)/C(C)=C/CC/C(C)=C\CC[C@@](C)(O)CCc1cc(O)cc(C)c1O 238765244 BVUCFQIGMWEXII-FGMFFMCOSA-N 444.612 5.439 30 1 IKEF COc1nc(C/C=C(/C)C/C(C)=C/C(C)=C\[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)c(C)c(O)c1OC 238768273 XOTNBTWLMWQADF-GITFLVKOSA-N 445.600 5.059 30 1 IKEF C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2ccc(Cl)cc2)n1 299864239 QXRPXJSXXNHCAR-UHFFFAOYSA-N 444.869 6.156 30 1 IKEF CCCCC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 299868564 RUAUHOFLCJWQDB-MHZLTWQESA-N 427.588 6.717 30 1 IKEF CC(C)(C)C(=O)CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882935 OMBSKCRMGRBADH-UHFFFAOYSA-N 430.375 5.252 30 1 IKEF COc1ccc(Br)nc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963202287 ISCUAEPJDUVYLC-WMZHIEFXSA-N 434.337 5.065 30 1 IKEF CCCCCCC=CCCC[C@H](CNC)C[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@H](C)O 2356351734 FBZIECZJHPXNSI-MNUOIFNESA-N 445.688 6.240 30 1 IKEF CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)c1ccc2ccccc2c1 2356353171 JLHXEAWEIILMJB-SQHAQQRYSA-N 446.635 7.904 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356534208 YJZKLPDFWOFHEJ-QWVYDBRMSA-N 426.729 8.025 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356717888 YEENKMFQSITLJI-LLHQYGOKSA-N 442.728 8.206 30 1 IKEF CCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)cc1 2356727625 NTXQDNOGQGBPCH-UHFFFAOYSA-N 444.700 8.990 30 1 IKEF C[C@@H]1CC[C@H]2CC3=C(CCC[C@@H]4NC(=N)NC[C@@H]4Cc4ccccc4)C(=O)C[C@]31C2(C)C 2356760807 OPWOMAWSCCOTBZ-AVESLREESA-N 433.640 5.244 30 1 IKEF CC(=CC(=O)CC(C)=CCCC(C)=C[C@H](O)CC(C)=CCc1cc(O)cc(C)c1O)CO 2356762190 GPMAKHULTRCGTA-DEOSSOPVSA-N 442.596 5.217 30 1 IKEF O=C(/C=C(\Nc1ccccc1O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 5596853 SCGZNAYQVMRDPU-LCYFTJDESA-N 435.532 5.547 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(/C)CC[C@@H]1OC1(C)C 12494946 QYIMSPSDBYKPPY-CBMIWKPVSA-N 426.729 9.816 30 1 IKEF endogenous,in-man C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O 13819864 WSOQRILWMPFFKN-NMMYMHLASA-N 437.451 7.900 30 1 IKEF CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C 44417175 ULRKIQBHNAYAMB-LOSJGSFVSA-N 427.714 6.234 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118936883 HUNLTIZKNQDZEI-DFQWEMMPSA-N 426.729 8.025 30 1 IKEF endogenous,in-man CS/C(CC(=O)c1ccc(Br)cc1)=N\c1nc2cc(C)c(C)cc2s1 169729461 CXAIKJRAQKJPNC-PYCFMQQDSA-N 433.396 6.342 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C 238741271 QGIVGOQAAMDENZ-MGRBCSRPSA-N 438.608 5.473 30 1 IKEF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(C#N)cc(Cl)c4[nH]3)c(=O)oc2c1C 586918737 RIGUYQPULNDIHB-UHFFFAOYSA-N 447.922 5.747 30 1 IKEF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587122765 XKPDKXHXJGQFAL-UHFFFAOYSA-N 429.295 6.143 30 1 IKEF C[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129002 HMCGOOXRHZFXTC-RXMQYKEDSA-N 439.722 5.788 30 1 IKEF C=CCc1cccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178905 NTUAKVBOFCNPOK-UHFFFAOYSA-N 428.195 5.582 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(CC#N)s2)N1 587850113 XDDQTWCBHLRBMN-PEBXRYMYSA-N 441.369 5.542 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cnc(OCc2ccccc2)c(Br)c1 587903342 OOYUPSRESNKTPC-UHFFFAOYSA-N 428.713 5.485 30 1 IKEF Cc1ccc(C(=O)/C=C/c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc1 587967202 MKOOMOWOVUSXKK-CMDGGOBGSA-N 427.342 5.955 30 1 IKEF Cc1nc2cc(/C(O)=N/Cc3ccco3)ccc2n1-c1ccc(OCc2ccccc2)cc1 34138903 XZODNSFLDMCCCM-UHFFFAOYSA-N 437.499 6.011 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccccc4)no3)ccc2Cl)c1 34891661 XEHZKPPJHGBGNP-UHFFFAOYSA-N 438.270 6.286 30 1 IKEF COCCNCc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1 49124729 ZKROVQCECIHHES-VOTSOKGWSA-N 437.547 5.393 30 1 IKEF CC(=O)/C=C/c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c(N)cc2[N+](=O)[O-])c(C)c1 66263000 GNQWZCYQKLCRAC-SNAWJCMRSA-N 442.475 5.804 30 1 IKEF CCCCCCCCCCCC(=O)c1ncc(CCCCSCCC[N+](C)(C)C)o1 73224944 RIOMJGSCYVMAIN-UHFFFAOYSA-N 439.730 6.930 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC[C@H](O)CCCC 86046316 ZJZKHYTZEMWKGC-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CCc2ccccc2)[C@]13C(=O)O 101333888 SXUPABLZZAGAEC-JGHVCASRSA-N 434.576 5.113 30 1 IKEF C[N+]1(CCC2CCCCC2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505011 JGZPNRUKZCVELA-KWKBPQKXSA-N 441.683 7.244 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CC(C)(C)C)[C@@]13C(=O)O 169367558 NSIPDSLYJASLBA-MQSJXVJPSA-N 444.612 5.281 30 1 IKEF CCOC(=O)[C@@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195352260 FRHPCBSWLROSRO-NARXUIBLSA-N 428.532 5.214 30 1 IKEF C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255264522 SHTUYCAAWWUHCV-IXBXSNBCSA-N 428.701 6.916 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@]45O[C@H]4[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 255273980 VSKOELNSOFBWQU-VNQQHNGCSA-N 428.657 5.513 30 1 IKEF Fc1c(F)c(F)c2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc2c1F 587112853 FFBWYIUGIZQFFR-UHFFFAOYSA-N 426.291 6.597 30 1 IKEF C=CCOc1c(Cl)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587695322 RJAMCOKWCGRSGX-NSPYISDASA-N 440.740 5.439 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1ccccc12 587708688 ZCZDMHUBQHZIFO-UGZDLDLSSA-N 441.127 5.252 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccccc3F)CC2)N1 587730721 XUGFHRMXGZIRFH-DRKNDHHNSA-N 431.324 5.492 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(-c3ccccc3)cc2)N1 587733119 NRBKJNQIGZMJME-FYSMJZIKSA-N 435.340 5.947 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(OC)ncc2[nH]1 587959317 LLGFWAMRURMCBW-ZHACJKMWSA-N 441.704 8.717 30 1 IKEF C=C1CC[C@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 1857580001 WJLHNBLWQUYSAS-VDCPFADWSA-N 444.612 5.212 30 1 IKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356306636 IBFQWGIEQHTWFU-BJGSHPMUSA-N 428.657 5.417 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2356434709 BKTRGHKZQSHBHT-ITVZOQJOSA-N 440.668 6.908 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(Cl)cc1-c1ccc(Cl)cc1)c1ccc(C#N)cc1 13559158 VFAFFWBKJDMJKB-RUZDIDTESA-N 448.353 6.572 30 1 IKEF CN(C)CC[C@H](CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 28115121 PNDYGSWXVABTES-HSZRJFAPSA-N 430.527 5.221 30 1 IKEF CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 29063355 FZFCWIUTEAEDBN-RKUKBAEXSA-N 444.700 6.175 30 1 IKEF CCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OP(=O)(O)O)cc1 43450607 ZNGVYQRNCHVBER-FPLPWBNLSA-N 425.506 6.354 30 1 IKEF CCCCCCCCNC[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(C)ccc12 48307316 BKIKZDUQOKPLLA-AREMUKBSSA-N 425.016 6.847 30 1 IKEF C=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 66104538 UEMOSIMEJKJGBC-MBMJWOSHSA-N 440.712 7.514 30 1 IKEF in-vitro C=C(C)[C@H]1CC2=C(C)C=C[C@@]34C[C@]5(CC[C@H]6CCC[C@@]67CCC[C@@]57O)C[C@@H]3CC[C@@H](C1)[C@]24C 85550098 WUXZIWJJTZSHQM-VRHUUZHRSA-N 446.719 8.153 30 1 IKEF biogenic,in-vitro CCOC(=O)Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C#Cc3ccccc3)cc12 95556353 GWSJYVMBJJXPHI-UHFFFAOYSA-N 441.958 6.157 30 1 IKEF CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@@H]2c1ccc(C(C)(C)C)cc1 95575109 HWCOMYJNKKDJOK-DFBJGRDBSA-N 437.624 6.177 30 1 IKEF O=C1CN2/C(=N/c3ccc4ccc5cccc6ccc3c4c56)OC[C@@H]2CN1C1CCCCC1 96915412 YWKDVPYTJJQIDI-HHMPRKGLSA-N 437.543 5.447 30 1 IKEF C=C1CC[C@H](O[C@H]2CO2)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O 102194810 ZVTCDSVEACOJSM-LLURVSCUSA-N 442.684 7.115 30 1 IKEF C=C(CO)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C 255269008 SUMUIPKPDFCHLW-LBYJDMNRSA-N 442.728 6.997 30 1 IKEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2cccc(OCc3ccccc3)c2[nH]1 586910968 UITMAFHXQROGJM-SANMLTNESA-N 432.564 5.791 30 1 IKEF N#Cc1cc(Br)c2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587110465 YASGUJDOCKHHQT-UHFFFAOYSA-N 448.164 5.825 30 1 IKEF Fc1cc(F)c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1Br 587137833 NNGNJFLHRJYWJJ-UHFFFAOYSA-N 428.105 5.320 30 1 IKEF CCCCCCC[C@]1(c2ccc(CCOC(C)=O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587399285 IXFFWLOYKDUELS-HHHXNRCGSA-N 437.580 5.904 30 1 IKEF COc1ccc(C)cc1-c1cccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963188583 KIJZYMXSXYBUKS-SMCANUKXSA-N 444.578 6.883 30 1 IKEF COc1ccc([C@H]2c3c(ccc4ccccc34)OC(=N)[C@@]2(Br)C#N)cc1OC 1857597115 YAVAUXLDEPKVPK-RBBKRZOGSA-N 437.293 5.016 30 1 IKEF CC(=CCC1=CC(=O)c2ccccc2C1=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356314246 UDYIPZFWVJJQJF-ZEQRLZLVSA-N 436.680 8.768 30 1 IKEF CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)C(C)C 2356640551 GWBCZBYZTOXJFQ-URAOHRTOSA-N 426.685 6.980 30 1 IKEF CCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1 2356744058 YSWXFQGDHAFOMX-SONOPUAISA-N 430.522 6.696 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1 14140978 LXXPVFWDVXTYTB-JRPXNJEYSA-N 444.549 7.086 30 1 IKEF biogenic COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cc(C#N)ccc45)C3)nc2c1 28951165 QCEDAZIPHFXLHP-SFTDATJTSA-N 439.563 5.038 30 1 IKEF CC1=C2[C@H]3C(=O)C=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@H](C)C(=O)C[C@]2(C)C1 66100954 LUSKWXDBHNQVEL-HPKMVRHJSA-N 434.576 5.601 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 70454228 ZUDRQVXNYKACMX-QEPYBGTRSA-N 442.728 6.996 30 1 IKEF biogenic,in-vitro CCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 72105176 UNLVKGAPKHAHHV-UHFFFAOYSA-N 444.470 7.861 30 1 IKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)C#CCC2CCCC2)[C@]13C(=O)O 100934506 NGPPPRFIYQVKDI-LSUVKTBZSA-N 436.592 5.064 30 1 IKEF N#Cc1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c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c1ccc(-c2ccccc2)cc1 299868563 RUAUHOFLCJWQDB-HHHXNRCGSA-N 427.588 6.717 30 1 IKEF C#CCN(Cc1nc2cccc(CC=C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193418 KPMQIKNQFJUUQD-UHFFFAOYSA-N 447.538 5.676 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C\c1cccnc1)C(=O)c1ccccc12 587779093 QCGVLPFZDSMSDE-KPUCHKKTSA-N 449.323 5.041 30 1 IKEF CCCCCCCOc1ccc([C@@]2(c3ncco3)NCCc3c2c(C(C)C)nn3C)cc1 962917014 KCDOTGIXTXTTHD-AREMUKBSSA-N 436.600 5.318 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]5(C)[C@@H]4CC[C@@H]3[C@H]12 2356489391 WCIMQPOTZUMZML-AZTSVSGVSA-N 442.684 6.699 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C=C[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O)C(C)C 2356550961 OVWOIKRVRHIVMW-PBTZBYBWSA-N 426.641 5.577 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](O)CC[C@@H]4[C@@]3(CC)CC[C@]12C)C(C)C 2356617618 KOUHTEPPGZEODQ-CMAAYYEMSA-N 442.772 8.661 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 2356657581 MEIJIKXWOMTKCH-XNKAWCAASA-N 428.657 5.657 30 1 IKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)CC[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@@]23C 2356834886 KFMJLBZJEBPXME-LCONREIOSA-N 431.664 6.687 30 1 IKEF O=C1C=CC(N=C/C=C/c2ccc(Br)cc2)=C/C1=C1\Nc2ccccc2S1 263592055 TVUGCLTYWKFXRF-YURDYZPASA-N 435.346 5.985 30 3 IKEF NC1=C(C(=O)c2ccc(Br)cc2)Cc2nc(C3CC3)cc(-c3cccs3)c21 4508400 LGLKPHSLYUDEJG-UHFFFAOYSA-N 437.362 5.559 30 1 IKEF C[C@H](CO)NC(=O)CCC/C=C\C/C=C\CCOc1cccc(C(C)(C)CCCC#N)c1 28875838 JROIJIVZQJDADW-YUZOCMECSA-N 440.628 5.597 30 1 IKEF C=CCCCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](CC[C@@H](O)C4(C)C)C[C@@H]3CC[C@]12C 28979053 ODKVFAIRYLSGNK-IOGVYMKNSA-N 428.745 8.415 30 1 IKEF CCCCCCCCN(C=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 36188498 RGCRAJJRVXNDPO-OJXMOOTPSA-N 444.704 6.037 30 1 IKEF C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 40393332 AAXMYXKQQLLBQO-LEDYUWLESA-N 442.728 7.380 30 1 IKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccccc1 43524285 VKQNMSOJDHZUII-MLQNYIGJSA-N 429.601 6.266 30 1 IKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N)cc2)N1 44086902 ODHBIEPBRQDYCB-AHWVRZQESA-N 447.733 6.570 30 1 IKEF N#CCCCCCCCCCCCCCC/C=C\CCCCCCc1ccc(C=O)[nH]1 49034286 SLCNLGCXOLIGFW-NTMALXAHSA-N 426.689 8.861 30 1 IKEF CCCCCCCCCCCCCCCC[C@H](O)CC[C@@H](O)CCCCCCCCC 86046408 IZOYMTNZFDZTAL-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic C#CCN(C)[C@H](C)Cc1ccc(OCCNc2c3c(nc4ccccc24)CCCC3)cc1 95592050 NLIQKDYVOZKRKM-OAQYLSRUSA-N 427.592 5.101 30 1 IKEF Cc1ccc(Nc2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2C#N)cc1 299827464 JTHZQPBYMYIJNK-UHFFFAOYSA-N 448.555 6.236 30 1 IKEF CCCCCC(=O)N(C)c1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299862677 NNQLNQXUQMRJRJ-XKLJBVKJSA-N 440.631 6.891 30 1 IKEF CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(N[C@H](C#N)c4ccccc4)c3)cc2s1 474609641 RUGCYCMPTFYHPF-LJQANCHMSA-N 433.924 5.647 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(Cc4ccc(OC)cc4)Cc4ccco4)[C@H]3C[C@@H]12 504491849 ACEUHIHDDORUHP-DNAQHQBMSA-N 449.591 5.605 30 1 IKEF biogenic C=CCCOc1cc(Br)ccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587457010 DHXCGFIPGWIOMO-OAQYLSRUSA-N 431.326 5.769 30 1 IKEF COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@](C)(CC[C@H]4C(C)(C)C(=O)C=C[C@]24C)O3)cc1 2356323394 BOMYZLARCFYSCM-XQVMISGQSA-N 434.532 5.207 30 1 IKEF CC(=O)C=CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356402001 WNTCMDLOMSFFPE-ODRGILSMSA-N 426.685 6.958 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C 2356453461 ZBNPKSZFWFSSQK-YXTCPTDMSA-N 430.717 7.236 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2C1 2356751315 RHBOPTJMQZOWFF-LUMGHQOHSA-N 426.685 6.958 30 1 IKEF COc1ccc([C@H](O)c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1 13859747 GHMJUMBRYNWIBZ-LJAQVGFWSA-N 430.507 6.235 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)[C@H]1C#Cc1ccccc1 26578406 ZRZNQQKUQJSWCU-PCOHFRABSA-N 431.557 5.626 30 1 IKEF O=C(CCCCCCCCCCCCc1ccc2c(c1)OCC2)C1=C(O)CC[C@@H](O)C1=O 28654941 MRQNTXNVJYAQEC-XMMPIXPASA-N 442.596 5.560 30 1 IKEF biogenic NC(N)=NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1cccc(Cl)c1 29039727 DQMKCDOKYDOKPO-UHFFFAOYSA-N 444.922 5.068 30 1 IKEF O=C(NO)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12 34820191 VOISSJDIBLPWCP-UHFFFAOYSA-N 442.519 5.142 30 1 IKEF O=C1CC2(CCCCC2)CC(O)=C1[C@@H]1C2=C(CC3(CCCCC3)CC2=O)Oc2ccccc21 40401368 UTDBQTUOBMQAHN-RUZDIDTESA-N 446.587 6.856 30 1 IKEF CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)N1CCCC1 49777119 BDDMBPBERVCBMH-HHHXNRCGSA-N 444.704 7.975 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F 71341372 KAYILIDZNSBIOB-LLVKDONJSA-N 432.316 5.820 30 1 IKEF C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2 73298157 IVIHOGWMIIWPNK-BKSRZLPYSA-N 436.592 5.995 30 1 IKEF CCc1n(Cc2c(-c3ccccc3)oc3ccccc23)cc[n+]1CC(=O)c1ccc(O)cc1 96910415 GWROKVMMDPMLKI-UHFFFAOYSA-O 437.519 5.388 30 1 IKEF CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 98082705 YKAHYZHUKNAKLS-WQRHYEAKSA-N 446.142 5.627 30 1 IKEF C/C(O)=N\c1ccc([C@@H]2Nc3ccccc3N=C3C[C@H](c4ccc(C)cc4)CC(O)=C32)cc1 103932764 YSNVOYFGUUCFLV-KMRXNPHXSA-N 437.543 7.232 30 1 IKEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Cc2nc(S)c(C#N)c(CC)c21 587492424 PBKGCQNOIQJVEV-VWLOTQADSA-N 436.577 5.296 30 1 IKEF N#CC1(c2ccccc2F)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587568517 MZHMCOPIPMZGTK-IKJWCUOUSA-N 429.447 5.267 30 1 IKEF Cc1nn(C)cc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)F 587625965 ODNSHBLBULUQIN-UHFFFAOYSA-N 443.269 5.659 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)c2c(F)cccc2Cl)N1 587716040 DDIQDNRTXLTBGV-KRDDEPHXSA-N 425.704 5.437 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc(C#N)cc3)cc2)N1 587744113 YUPBAACKFQTYCX-LFVRLGFBSA-N 437.312 5.876 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(Br)ccc2c1 587886735 WTYWHCIWAJFEEN-UHFFFAOYSA-N 447.159 5.620 30 1 IKEF CC(C)(C)OC(=O)c1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963199512 YOCNZZPNAHFBNQ-WNJJXGMVSA-N 438.571 6.028 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C[C@@H](C#N)c1ccc(Cl)cc1)c1ccccc1 963639405 VBYGLBLOKJCWHO-YDLGPDHBSA-N 446.978 5.832 30 1 IKEF N#Cc1ccc(OCCCN2CCC([C@]3(C4CCCC4)NCCc4ccccc43)CC2)cc1 1857548636 IUELPAAABCQQDW-LJAQVGFWSA-N 443.635 5.271 30 1 IKEF Fc1cccc(-c2nnc(COc3ccc(/C=N/Nc4nc5ccccc5s4)cc3)o2)c1 1911584369 KIRJTALCGIWRLZ-DHRITJCHSA-N 445.479 5.510 30 1 IKEF CCCCCCCCCCCCCCCCC(=O)C[C@H]1OC(=O)C(=C2CCCCN2)C1=O 2356432065 OPPMWGAXISREHM-XMMPIXPASA-N 447.660 6.339 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356476518 FLFAKBJFVNSCHC-QIXCVHIJSA-N 428.701 6.750 30 1 IKEF C=C[C@](C)(O)CCC=C(C)COC(=O)CCCCCCCC=CCCCCCCCC 2356747128 RVGVZTLQPGXDBI-NDEPHWFRSA-N 434.705 8.231 30 1 IKEF C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@H]1[C@@H]23 2356780477 XIPCDAZBXJUMEP-TVTHIQJLSA-N 426.685 7.198 30 1 IKEF C/C(=N\O[C@H](c1ccc(OCC2=COc3ccccc3O2)cc1)C1CCCCC1)C(=O)O 27747031 YNZGEIPAAWXABT-MSIOFZDNSA-N 437.492 5.477 30 1 IKEF Cc1ccc(OC[C@@H]2O[C@H](C#N)[C@@H](Oc3ccc(C)cc3)[C@@H]2Oc2ccc(C)cc2)cc1 31871995 UCMVEHZZLCIDFM-HVWQDESWSA-N 429.516 5.177 30 1 IKEF CC(=O)N1c2cccc(C)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 40875895 JIWBVMQQHFHXEA-HSZRJFAPSA-N 443.374 6.465 30 1 IKEF CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 85999403 XEXGHDCZBILZDD-VPYPWEPUSA-N 432.689 7.371 30 1 IKEF in-man CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC[C@H]6O[C@@]6(C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC[C@]12C 95911306 HJXZAERDMZCHNE-RUPBOFTISA-N 426.729 8.265 30 1 IKEF CC(C)(C)OC(=O)N[C@@H]1CCc2ccc(C#N)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 143476253 CBKFPRKETYGDAI-WIYYLYMNSA-N 431.363 6.031 30 1 IKEF CCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC 169622656 PMJTWNHPLSSZJB-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCCc2ccccc2)=CC1=O 238784926 GWBMSBJEYROQOE-XOBBBKNESA-N 431.620 5.970 30 1 IKEF CCCCCCCCOc1cc2nc(-c3ncccc3Cl)[nH]c2cc1Br 587064481 BSPKVTUGFCTAMB-UHFFFAOYSA-N 436.781 6.780 30 1 IKEF N#CC[C@]1(c2cc3ccccc3s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370383 ASBIEHIWRJMGRX-UKILVPOCSA-N 429.472 5.914 30 1 IKEF N#CC[C@@]1(c2ccc(N3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591660 GBQSZPCBVCLXFC-IGKIAQTJSA-N 440.499 5.153 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@]2(C#N)Cc2ccc(F)cc2)N1 587732187 IDZPWVUXXFPBIU-KHIBUBOWSA-N 431.324 5.393 30 1 IKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3)c(-c3ccc(F)c(F)c3)n2)cc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c1cc(OC)c(-c2cc(C(=O)C=Cc3ccc(C)cc3)cc(OC)c2OC)cc1C=O 2356596824 SRARSUREOFWDLV-UHFFFAOYSA-N 446.499 5.405 30 1 IKEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 263591438 MXZYUFNILISKBC-XYMPSPCLSA-N 440.502 5.198 30 3 IKEF CC(C)=CC/C=C(\C)CCC/C(C)=C/CCS[C@H](C)CC/C=C(\C)CC[C@H]1OC1(C)C 28968429 KNGDYJYYPHKNQJ-UFXQAIBPSA-N 446.785 9.602 30 1 IKEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(O)[C@@]3(C)CC[C@H]([C@@H]4CO4)[C@H]3CC[C@]21C 38906708 FXADPHPUTINKDJ-ZYWSQZKCSA-N 428.701 6.992 30 1 IKEF CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 40405416 NEKARFIZRJHOEJ-IPYACSFOSA-N 430.673 5.738 30 1 IKEF COc1cccc(/C=C/C(=O)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)c1OC 40424082 XTPKEMSZMDYCHB-MDWZMJQESA-N 444.918 6.545 30 1 IKEF C#CCN(c1nc(-c2ccc(OC)cc2C)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1 40975814 CQACLMIQRFUDEA-VWLOTQADSA-N 448.607 6.864 30 1 IKEF in-vivo CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2ccc(C(F)(F)F)cc21 43781241 HJKYXNXXSIIVFY-UHFFFAOYSA-N 449.517 6.129 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@H](O)CO 44117284 OZXPGWNBRLSTAI-IFMALSPDSA-N 428.610 5.313 30 1 IKEF Brc1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)s1 53297438 LAFFVFLXPFWHBJ-ZMOGYAJESA-N 447.361 6.207 30 1 IKEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1c1ncc(-c2ccccc2)s1 95666934 DPPRWQKFOLVNFD-VDKIKQQVSA-N 441.531 5.473 30 1 IKEF CC(C)(C)OC(=O)N[C@H]1CCc2ccc(C#N)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 143476441 CBKFPRKETYGDAI-NQIIRXRSSA-N 431.363 6.031 30 1 IKEF C/C(=C/Cn1cnc2c1c(=O)ncn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c1cnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586979223 UCTNKBKBTMMFRA-UHFFFAOYSA-N 440.732 5.795 30 1 IKEF N#CC1(c2ccccc2)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587335564 KHRBXHRTRGSVDP-NNTRXQOJSA-N 427.475 5.665 30 1 IKEF N#Cc1ccc(-c2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1O 587568371 BZFIVXNIVCKDAB-IGKIAQTJSA-N 435.435 5.339 30 1 IKEF Cc1c(-c2cccc(C(F)(F)F)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625589 FWBCVMMZBKEFTI-UHFFFAOYSA-N 429.257 7.339 30 1 IKEF C=C(C)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587801703 NBVMXHLZTDMCAN-FPTDNZKUSA-N 434.349 5.565 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(Br)c1OC(F)F 587915571 UMOAJKKAWBGPLC-UHFFFAOYSA-N 432.604 5.021 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1 2356452114 FFNCYUFWSPYUFV-VSGBNLITSA-N 440.624 6.215 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@]2(C)[C@H]1C 2356540754 JHLGPIIIEPAGHP-REZYKHPISA-N 440.756 8.415 30 1 IKEF C=C(C)CC[C@H](O)[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356552389 NYMKWDLAKRAMQT-TXYXTXMVSA-N 442.728 7.140 30 1 IKEF CC(C)C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)=NO 2356631976 BBTKHNQTIVMKND-DFYKSCTHSA-N 443.716 7.299 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/COCC(C)(C)O)C[C@@H](O)C[C@@H]1O 4791678 UTQJAZIBQHXRAF-YPJMBWJDSA-N 444.656 5.107 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27201595 RAJROTVPMYRCLU-GBKAQPKTSA-N 438.615 6.038 30 1 IKEF COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1 40392156 XUEHEOHRTKKVET-UHFFFAOYSA-N 439.500 5.248 30 1 IKEF CCCCCCCCOC[C@H](CO[P@@](=O)(O)OC)SC(=O)CCCCCCC 43888601 NQPHGFXWXMJIQP-LJQANCHMSA-N 440.583 6.116 30 1 IKEF CCCCCC/C=C\CCC[C@H](CNC)C[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O 85505917 FBZIECZJHPXNSI-UQNXJLDDSA-N 445.688 6.240 30 1 IKEF biogenic,in-vitro C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 95585935 UIAGZIIGWMBFBA-RODLHURISA-N 442.728 6.997 30 1 IKEF CCCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 100824212 QNKMYIQSQNNCRQ-NTXQIXCXSA-N 441.656 6.613 30 1 IKEF CN1[C@@H](c2ccc(F)cc2)[C@@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(F)cc1 101989056 FIGBIJZXBHJNSF-CZJMETBBSA-N 446.541 6.682 30 1 IKEF COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2ccccc2)NC2CC2)cc1 169309607 QJXXAKXZBVGNPB-VHEBQXMUSA-N 441.531 5.907 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)C=C[C@@]4(C)[C@@H]3CC[C@@]21C 195247505 XSKSYGFCCOCDBL-JTIKCLLWSA-N 442.688 5.719 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 256967720 UEWBRSZKEWLYPN-GELZYSSQSA-N 426.729 8.335 30 1 IKEF endogenous,in-man CCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 299804712 VHQDWLQRQWSIDD-ULXFFNRUSA-N 427.629 6.223 30 1 IKEF FC(F)(F)c1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900868 FXFRRTBULXOWDR-UHFFFAOYSA-N 431.211 6.004 30 1 IKEF O=C(/C=C/c1ccccc1)c1c(C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621731 HUCJSUGAECURSV-VOTSOKGWSA-N 434.215 5.722 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(F)(F)C(F)(F)F 587893077 SPJYQXPTOHLAHO-UHFFFAOYSA-N 436.207 5.358 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnc3ccccc3c2[nH]1 587965761 WZNVIGGRPWRIDT-WNAGBHEXSA-N 443.635 7.048 30 1 IKEF O=C1CCC[C@@]2(NCCc3cccc(-c4ccccc4)c32)/C1=C/Nc1ccc(Cl)cc1 962660465 CHRGPYAJVARSAV-WTDOPDLHSA-N 428.963 6.097 30 1 IKEF CCCCCCC[C@H]1Nc2ccccc2C(=O)[C@@]12NCCc1cnc3c(OC)cccc3c12 963060684 WBGPFVMYXYLZPD-UFHPHHKVSA-N 443.591 5.622 30 1 IKEF CCCC[C@@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197079 XXHPEEZTTGWHOC-KAYWLYCHSA-N 448.532 7.262 30 1 IKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)C3=CC[C@@]4(C)CC[C@](C)(C=O)C[C@H]4[C@@]3(C)CC[C@H]12 2356420553 FRJNLOYQCMSRFK-XQKDKRFPSA-N 438.696 7.556 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)C(C)C 2356437681 BJZVHTWNCLKZGN-MFTFHIRPSA-N 426.729 8.025 30 1 IKEF CC(C)[C@@H]1[C@H](C)[C@H]1C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356689887 CYEIJRKSMYAHGE-KIYWLTJCSA-N 426.685 6.670 30 1 IKEF C=CC[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]12 13602244 GSFDFZOSYZNZOA-HURWAAETSA-N 428.745 8.271 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)Cc2ccc(OC)c(OC)c2)c1 27731226 GZQZLIKIDNUHEL-OAQYLSRUSA-N 429.560 5.175 30 1 IKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82217193 CQEKADSDNRVQIH-VQTJNVASSA-N 445.611 5.658 30 1 IKEF CCCCCC/C=C\CCCCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCCC1 85505992 VOOAELBYHVIKJK-UKDBKGKESA-N 426.685 8.847 30 1 IKEF biogenic,in-vitro Cc1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(c3ncc(-c4ccccc4)s3)[C@@H]2CO)c1 95668551 IETNVBQUWNYVCM-MZKUHISZSA-N 437.568 5.642 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCC 136838313 WJWJUXGGTVDLLX-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O 169308996 LMTPGROHJVJZQF-RWTVQFJOSA-N 448.600 5.509 30 1 IKEF CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\C[C@@]1(CC(=O)O)CC(=O)C=CC1=O 238781505 CQIAZMYXIDDPPU-LKNJVRTISA-N 440.624 7.081 30 1 IKEF CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@H](C)CN1CCCc2nc(C)c(C)cc21 254043410 LMNOKOKSRGEJLQ-OAQYLSRUSA-N 449.643 5.087 30 1 IKEF Oc1nccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586978735 DVHWKULFQDRUBS-UHFFFAOYSA-N 442.704 5.192 30 1 IKEF CCCCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603702 QYRAPNSJBZLBOY-AOYPEHQESA-N 438.608 7.814 30 1 IKEF O=C(c1c(-c2cccs2)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)C(F)(F)C(F)(F)F 587644826 COBTUGHGUXZGGU-UHFFFAOYSA-N 440.296 5.820 30 1 IKEF Cc1cc(Br)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877587 CDARQGLLHGQOQD-UHFFFAOYSA-N 445.571 5.428 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNc2ccccc2)c1F 587893878 IMUISODRBKTLAO-UHFFFAOYSA-N 441.333 5.455 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)c1cc(Cl)ccc1OC 587902248 BKPBJMJNJIQEOY-UHFFFAOYSA-N 426.299 5.663 30 1 IKEF O=C1Nc2ccc(NC(=O)c3cccc4ccccc34)cc2/C1=C1/Nc2ccccc2/C1=N\O 653851535 HNIJOTMYVHYZJU-KMQMGNEHSA-N 446.466 5.059 30 1 IKEF COc1ccc(-c2nc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cs2)cc1 963192941 QWKIDJBFVOUZFE-FTJBHMTQSA-N 437.568 6.031 30 1 IKEF COc1ccc2[nH]cc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2c1[N+](=O)[O-] 963193839 LTZLOOAXYMDCLT-WIOPSUGQSA-N 438.487 5.297 30 1 IKEF CN1CCc2c(Br)cccc2[C@]1(c1ccc(C#N)cc1)c1ccc(Cl)nc1 963271905 XDDCFZGRNJWAFB-QFIPXVFZSA-N 438.756 5.149 30 1 IKEF C=C(Cc1cc2ccccc2[n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biogenic C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O 29334963 PSWKLSOBPNHZSY-GKQXATNSSA-N 430.673 5.951 30 1 IKEF C=CC(C)(C)c1cc([C@@H]2COc3c(cc4c(c3O)OC(C)(C)C=C4)C2)c(O)c(O)c1OC 31170064 ULNQYLUWBMRUST-INIZCTEOSA-N 438.520 5.179 30 1 IKEF biogenic C=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCC(=O)O)c(C)c1 40893102 JXSPMVWKKYADDF-UHFFFAOYSA-N 446.874 5.858 30 1 IKEF CCCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 49694674 YXGFFQOPOYMUHL-UHFFFAOYSA-N 428.569 6.368 30 1 IKEF O=C(O)c1cc2c(C#Cc3ccsc3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O 96272276 PIWBWXOWRLMZPA-UHFFFAOYSA-N 444.386 5.864 30 1 IKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1OC 103866835 ZFNRFWYBQTUKGZ-KCEQVHSLSA-N 437.923 5.724 30 1 IKEF N#C[C@@H]1C(=O)N[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)N(c2ccccc2)C1=S 169689818 VZOMXNSLBHLING-BEFAXECRSA-N 442.327 5.356 30 1 IKEF C=C(C)/C=C/c1c(O)cc(O)c2c1O[C@H](c1ccc(OC)c(CCC(C)(C)O)c1)CC2=O 238766460 ZKIWCYIIXDCABS-DRGXBFSJSA-N 438.520 5.106 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]21C 255225771 LFPVZIIPFONRSW-FTKVNMGKSA-N 426.729 8.025 30 1 IKEF N#Cc1cc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2cc1C(F)(F)F 587039693 HXZGESKSDVXZHZ-UHFFFAOYSA-N 436.462 6.299 30 1 IKEF Cc1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090601 SLIZCNMKBPGZOJ-UHFFFAOYSA-N 429.080 5.559 30 1 IKEF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587121845 NKIUIIQMWSZPTE-UHFFFAOYSA-N 447.335 6.117 30 1 IKEF Fc1c(F)c(F)c(/C=C\c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c1F 587135156 UNGLKGQKJLNWAN-UPHRSURJSA-N 446.219 6.466 30 1 IKEF COC(=O)c1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c(F)c1Nc1ccccc1 587190925 LHNFZNYPQLNKQX-AWEZNQCLSA-N 430.439 5.244 30 1 IKEF CN(C(=O)OC(C)(C)C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881823 CQTPOXFWFPQJLM-UHFFFAOYSA-N 447.362 5.075 30 1 IKEF C[C@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963112366 SGSNJAMHDDNXAR-SQHAQQRYSA-N 425.507 5.234 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(C)=O 2356285769 KXLSJQTXSAYFDL-XMMPIXPASA-N 440.621 6.062 30 1 IKEF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@@H](CC(C)=O)OC1=O)[C@@H]2C=CCC(=O)C=C(C)C 2356360125 YUKMBANVQSKWPZ-SHIQOXINSA-N 442.596 5.147 30 1 IKEF CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@@]2(CC=C(C)CCC=C(C)C)C(=O)C(C)=C1O 2356417939 RAZPLVILXFNLJF-YDLGPDHBSA-N 444.612 5.899 30 1 IKEF CC(C)=CC[C@@H]1O[C@@]1(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356431096 CHAPWHFNDJQLBZ-OSUZDXMNSA-N 440.712 7.754 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@H](O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C 2356597744 TVYHTITYAHKAKA-IORCTZQGSA-N 446.716 6.111 30 1 IKEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@]4(C(=O)c5ccccc5)C[C@@]5(C)CC[C@@](C[C@@H]2C1(C)C)(C4=O)[C@]53OC 254048204 XGZLYAPXEPJJMW-WGAZCQSNSA-N 446.587 5.211 30 3 IKEF C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@]2(C)[C@@H](O)CC[C@@]3(C)COC(=O)[C@H](C)CC)[C@@H]1OC(C)=O 40953422 QKFZOHYVWBVZEU-DQVUOAHLSA-N 446.628 5.367 30 1 IKEF CC1(C)CC=C(C#Cc2ccccc2)c2ccc(C3=NO[C@H](c4ccc(C(=O)O)cc4)C3)cc21 71296159 RQTNUVXKIAJZSF-NDEPHWFRSA-N 447.534 6.367 30 1 IKEF Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4ccccc4nc3Cl)c2C#N)cc1 103275713 DOKJTCDTZBQCCG-UHFFFAOYSA-N 427.920 5.735 30 1 IKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(C)C2CCCCC2)n1 104928156 VMSYRULMNJLIGT-UHFFFAOYSA-N 441.620 6.214 30 1 IKEF CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119289293 FFKIQLXJMQUBQZ-UAQDFMLTSA-N 426.685 6.980 30 1 IKEF in-man COC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 169728310 MYMJLYQYEVTLRD-FQLPYIGMSA-N 449.550 6.102 30 1 IKEF CC[C@H](CC[C@@H](C)[C@H]1C(=O)C=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255232707 MEWYFWRPPPAWSI-BDZSUDIQSA-N 426.685 7.124 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255234197 MHGLNDDJLDJDBG-FKANSHHQSA-N 442.728 7.140 30 1 IKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@](O)(c1nccn1C)C(F)(F)F 587625527 DILDFSFWDWAZLN-AWEZNQCLSA-N 445.285 5.046 30 1 IKEF CC(C)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626035 QAQDIDOMKROHAH-UHFFFAOYSA-N 439.321 8.015 30 1 IKEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626145 QVPPEMUYQVLALG-UHFFFAOYSA-N 438.249 6.643 30 1 IKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4F)nc3c2)cc1 1911579825 QNVROFSSPBOANH-HXUWFJFHSA-N 428.463 5.301 30 1 IKEF CC(=CCn1cnc2c1c(=O)ncn2C)CCC=C(C)CCCC(C)=CC(=O)CC(C)C 2356419601 YFUQCEYIDJYEII-UHFFFAOYSA-N 438.616 5.535 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 2356520416 MITHMFYJJFILDI-JNRDIEAMSA-N 440.712 8.126 30 1 IKEF C=C(CC[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356773956 NHRGPUXNGZHCRE-RLRFXSNCSA-N 426.641 6.828 30 1 IKEF CCCCCCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 64540022 ARNOEAIEFJBNJV-RRPNLBNLSA-N 440.071 8.659 30 1 IKEF Cc1ccc(F)cc1NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68574670 FIFJZZOGKIENCS-SECBINFHSA-N 437.180 5.108 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1 85930762 JDCUYANHWUVPEM-UHFFFAOYSA-N 448.820 11.128 30 1 IKEF biogenic CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CSC2CCCCC2)[C@@]13C(=O)O 195333595 WTZKICADKVBVGA-HCSUJWMISA-N 430.654 5.977 30 1 IKEF COc1ccccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 200056300 WVBPRJPQPGZBKU-JOCHJYFZSA-N 447.556 5.939 30 1 IKEF C=C1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238763847 JYMRFFRJCMWZHS-DFCCRCJASA-N 448.603 6.275 30 1 IKEF N#Cc1cc(Br)c2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2c1 587081818 VOIDXEMHMFZIJU-UHFFFAOYSA-N 449.699 5.227 30 1 IKEF O=C1C[C@@](c2ccccc2)(C(F)(F)C(F)(F)C(F)(F)F)Oc2c1ccc1c2CCCC1 587498716 JVHMJYHCSPRQBE-LJQANCHMSA-N 446.362 6.259 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2ccc(C#N)cc2)N1 587735069 OWFUKZCHOCVDRZ-FATZIPQQSA-N 439.303 5.425 30 1 IKEF Cc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)ccn1 587894126 AHWUJEBXWQAUQN-UHFFFAOYSA-N 427.306 5.213 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OCc2ccccc2)ccc1F 587894617 RHFFZNUAVUBQOQ-UHFFFAOYSA-N 442.317 5.422 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C#N)cc2[nH]1 587961351 SJCZWHTUIWJTCH-KTKRTIGZSA-N 435.700 9.185 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CC[C@]5(C4)NCCc4cc(C)c(F)cc45)[C@@H]3CC[C@@]21C 962092417 NCEGAHKAULJEDV-GYJBGRJASA-N 433.611 5.556 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)/C(=C(/C)Nc1ccccn1)C(=O)c1ccccc12 962958651 QKSJGEVDCCINFF-VACPSXFZSA-N 434.543 5.313 30 1 IKEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(N(C)C)cc3)c2)c(F)c1 1857763743 YSCFQGKIAYMJCA-SDSFWRRZSA-N 447.506 5.437 30 1 IKEF C=C(C)C(=O)CCC(=CCCC(C)=CCCC(C)=CCc1cc(O)cc(C)c1O)C(=O)O 2356418833 YKFFEGLEYDXVEF-UHFFFAOYSA-N 440.580 6.338 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C=O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356502135 YTPAERFJSRKUSQ-CBSLUYEZSA-N 440.712 7.370 30 1 IKEF C=C(O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356740376 DBCBKOCKXNAJLA-TUEGUHKESA-N 428.701 7.520 30 1 IKEF CCCCCCC[C@H](CCC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccc(O)cc1 2356743809 DUAHGPRCUDKXJO-FYYLOGMGSA-N 425.593 5.739 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCCc2ccccc2)C1=O 2356802702 SOYXGXBOGZLDLL-WTURZTNBSA-N 431.620 5.970 30 1 IKEF CC(C)(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO)CCCCC#N 28472724 ZTSDQRLDVDKTQX-PYVDQDJRSA-N 431.617 5.558 30 1 IKEF CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COC 28569368 PSRNVRTVFHTZSO-UHFFFAOYSA-N 442.475 5.065 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38906869 QPTWRYOQVNBAPE-NUWNTBBOSA-N 430.673 5.951 30 1 IKEF CCCCCCCCCCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1CC(=O)O 43300535 VSODTZHSOWGNIH-UHFFFAOYSA-N 440.536 5.762 30 1 IKEF CCCCCCCCCCCCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC 43356702 QPCNVTNXJFMGQQ-UHFFFAOYSA-N 440.676 6.656 30 1 IKEF C=C(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 85995428 LLCIPPXEWGIJFE-ILLHTMCHSA-N 426.729 8.479 30 1 IKEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 86031428 AVJMTAKTBATOTJ-AYDWRWIASA-N 438.696 7.722 30 1 IKEF in-man CCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCCCCCC 136828357 XSGSCZPMXWZPCT-FIRIVFDPSA-N 436.853 12.051 30 1 IKEF C=C(C)[C@@H]1[C@@H](O)C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255249279 NVVNESBGININNL-ZQNASGRVSA-N 440.712 7.204 30 1 IKEF CC(C)CC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299807899 CXOGVWIYGNWLIB-OFEJQCFHSA-N 436.434 5.239 30 1 IKEF N#CC[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332159 CHOBFXWZYYTWIR-YTMVLYRLSA-N 449.481 6.366 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339040 QYTKDLPCWSUZGN-NLFWHDTNSA-N 449.481 6.093 30 1 IKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503101 HEQKTHFCASERGA-FIBWVYCGSA-N 435.567 6.518 30 1 IKEF CCCCCCCCCCCCCCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526034 PUGJGTUJRZXFKJ-AREMUKBSSA-N 440.712 9.161 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Br)cc2)N1 587678728 KIYGMTXLWCWHIZ-ZMZPIMSZSA-N 438.138 5.042 30 1 IKEF C=C1CCc2c(c3ccccc3n2C)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587756761 LXNVMTJIXQZJKJ-QKFKETGDSA-N 425.345 5.360 30 1 IKEF Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877540 OYUMKEYHMIXQJB-UHFFFAOYSA-N 445.571 5.428 30 1 IKEF COC(=O)c1c(O)c(C#Cc2cc(Cl)ccc2OC)cc2cc(Br)ccc12 587907566 NVJTYGSUGCBWDM-UHFFFAOYSA-N 445.696 5.156 30 1 IKEF CN1C(=O)C[C@H]2CN[C@@H](c3c(F)cc(C(F)(F)F)cc3C(F)(F)F)c3cccc1c32 963019913 FRWLQBYGXDKWKF-NIVTXAMTSA-N 432.339 5.006 30 1 IKEF CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2Sc1ccc(F)cc1 1772658092 REPAPABMEURJDJ-NRFANRHFSA-N 435.528 5.090 30 1 IKEF C=C1C[C@H](C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 2356341030 DRSLRMXARWULKF-DRFLECBASA-N 426.729 7.881 30 1 IKEF C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356391444 QXEPWZFSGASTBP-MXFLBCQESA-N 428.701 6.990 30 1 IKEF C=C1[C@H](O)[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@@]21C 2356557667 VWMQQJKOXZEWFR-WHXAXMOESA-N 426.685 6.670 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC(=O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@H]12)C(C)C 2356640778 QHFXYKPFTMVXFI-BXZGOBMBSA-N 426.685 7.412 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]34C)[C@H]12 2356661613 ITRZNXCPANBMMO-LZDBQFABSA-N 440.712 7.204 30 1 IKEF CC(C)[C@@H](C)[C@@H](C)[C@H](O)[C@@]1(C)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356686372 CIBBJGAKYYGAAG-NJPPOIMESA-N 444.700 6.127 30 1 IKEF CC(=CCCC1=CC(=O)O[C@@H]1O)CCC=C(C)CCC[C@H](C)CC(=O)C=C(C)C(=O)O 2356800799 QHAMYSLUETZYER-DFBJGRDBSA-N 432.557 5.038 30 1 IKEF CN1C[C@@H]2[C@@H](c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 13812946 NITCNTVBKPTKSV-PVTDFJEZSA-N 425.963 5.725 30 3 IKEF O=C(O)COc1cccc2c1CC[C@@H](C/C=N/OC(c1ccccc1)c1ccccc1)C2 3943702 KHZVLIGYCOKVNA-VJKRCDFGSA-N 429.516 5.437 30 1 IKEF CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1 14140963 BHKGHKHKDXVQJF-AFJIDDCJSA-N 430.522 6.696 30 1 IKEF biogenic CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Br)n1 40872840 KZWLHDRMNPBYHC-UHFFFAOYSA-N 447.296 5.237 30 1 IKEF O/N=C(\NCc1cccs1)c1cccnc1Oc1ccccc1OCc1ccccc1 72100934 WYMSJIQRDYBOFJ-UHFFFAOYSA-N 431.517 5.440 30 1 IKEF CC(C)CN(CC(C)C)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82159627 UOULRYGJGMZACZ-SFTDATJTSA-N 447.627 5.252 30 1 IKEF CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1 84690143 MFBZLLJLKNMBSJ-UHFFFAOYSA-N 434.565 5.307 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C(=O)OC)[C@H]3CC[C@@]21C)C(C)C 137581318 LDDMPHKCQDQGPJ-WPAZHYIDSA-N 442.684 6.708 30 1 IKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 139752101 CZQAPUYFUFOAPL-VUVJTXKMSA-N 440.712 8.595 30 1 IKEF CC[C@@H]1C[C@H]2[C@@H]3CC=C(c4cncc(C(F)F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 141915207 FCNCSBOTDSOFEK-PIRQTXIUSA-N 425.563 7.181 30 1 IKEF CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)[C@H](C)C2 238778679 DQOFCGSBZMNJSK-RUZDIDTESA-N 442.728 8.719 30 1 IKEF C=CCN(CC=C)c1nc(NC[C@@H]2CC[C@H]3C[C@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 299876996 GOHBKZGMRNJIHG-CNNODRBYSA-N 449.599 5.335 30 1 IKEF Cc1ccc2c([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c[nH]c2c1 587351241 ZOJHJPJYNMXXQO-AOYPEHQESA-N 426.447 5.489 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)CC2=O 587471598 UHNJZXMXHCWQBG-HHHXNRCGSA-N 440.499 5.349 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2c(Cl)cccc2Cl)N1 587697593 XADFMHQAPMFAKD-MLCYQJTMSA-N 428.132 5.586 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2cccs2)N1 587850256 DJYABRFWVKMHTR-FKIZINRSSA-N 445.361 5.050 30 1 IKEF COc1cc2c(cc1OC)[C@@](c1ccccc1C#N)(C1CCCCC1)NCC21CCOCC1 963188204 NIFLPIJTSQCDPQ-NDEPHWFRSA-N 446.591 5.051 30 1 IKEF COc1cc(C)c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(OC)c1OC 963197973 UOOKIISITVBVSE-DHLKQENFSA-N 428.532 5.233 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 1772490937 BCONSRYNVDIUFV-NYSBHWJMSA-N 440.756 8.581 30 1 IKEF O=C(/C=C/c1ccccc1Cl)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772579097 YAOVWMKJGJUFQZ-CMDGGOBGSA-N 428.879 5.274 30 1 IKEF COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1CC=Nc1ccc(C(=O)O)cc1 1857596693 WPBXOJRHSIICQW-UHFFFAOYSA-N 433.247 5.078 30 1 IKEF COc1ccc(/C=C/C(=O)c2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c2C)cc1 1857603821 NNUMZBHEOUIZTP-JLHYYAGUSA-N 434.542 5.323 30 1 IKEF O=C(Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1)c1cccc(C(F)(F)F)c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c1cccc(NC(=O)Nc2ccc(O)cc2CN2CCC(Cc3ccccc3)CC2)c1 13475872 AUYJORIOBVNNLQ-UHFFFAOYSA-N 440.547 5.363 30 1 IKEF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2n1 14957191 AIMHAFQTBGSBMF-UHFFFAOYSA-N 431.417 5.609 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO 32840968 KIWLCEXSSGNBJU-AREMUKBSSA-N 442.725 7.485 30 1 IKEF biogenic,in-vitro CSc1ccc(/C(=N\OCCCCN2CCCCC2)c2cccc3ccccc23)cc1 299826308 YXMPWUOQCRAOIC-BYYHNAKLSA-N 432.633 6.597 30 1 IKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(F)(F)F)c(F)c1 587625931 NAWZIROSYKLERF-UHFFFAOYSA-N 433.220 7.170 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587819736 MWCWXUYCOIMXFM-SJODRWRQSA-N 438.340 5.813 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cnnc(O)c2[nH]1 587958238 CWNDYMKDRZVZEY-MDZDMXLPSA-N 428.665 7.809 30 1 IKEF CCc1ccc(S[C@H]2c3ccc(N(CC)CC)cc3Oc3nc(N)c(C#N)c(N)c32)cc1 1772598576 OLARDYSBUYETCS-QHCPKHFHSA-N 445.592 5.514 30 1 IKEF C=CCc1cc(/C=C2\CN(C3CC3)C/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O 1772656913 HTOOIUAUIASIPP-DFEHQXHXSA-N 427.544 5.069 30 1 IKEF CC[C@H](C)C[C@H](C)C=C(C)C[C@H](C)CCC(=O)C1=C(O)[C@H]([C@H](O)c2ccccc2)NC1=O 2356325117 MRETWXDTCCOEHE-KSDLHCFASA-N 441.612 5.425 30 1 IKEF C=C1CC[C@]2(C)C(C)(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356375492 FKTIVUFKTFDYDD-UZGGCZOTSA-N 438.564 5.902 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@]2(C)[C@H]1C 2356540753 JHLGPIIIEPAGHP-ODKPMBRMSA-N 440.756 8.415 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C(NCCc2ccccc2)=CC1=O 2356618327 NOJOXLPGRABQRC-PQIRLRHJSA-N 431.620 5.970 30 1 IKEF COC(C)(C)c1cc2c(o1)C(=C(O)C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C2=O 2356625923 FQVYQVSXSMBPMT-UHFFFAOYSA-N 428.569 6.551 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C(=O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 2356793965 HQVGFDIPCNTBAW-SEZSOCFUSA-N 426.641 5.865 30 1 IKEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)cc1OC 36388283 HTMIMOZRBPKQOJ-OAHLLOKOSA-N 444.371 6.272 30 3 IKEF C=CCCC(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(OC)ccc1OC 201470063 XAORVSBTUKHNFR-UHFFFAOYSA-N 444.531 5.456 30 3 IKEF Cn1cncc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489057 RAHJVTVWCZJSBE-UHFFFAOYSA-N 428.539 6.319 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CF)COP(=O)(O)O 43470283 QCYIVIRLUVTLGV-XTXLJPNXSA-N 438.517 6.015 30 1 IKEF CCOc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1OC 64503935 OODSNFMCUFOZNU-LFVJCYFKSA-N 438.976 7.072 30 1 IKEF O=C(/C(=C/c1ccc(Cl)cc1)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl 64564514 TVBQCBQFSKZFEQ-LFIBNONCSA-N 440.757 7.637 30 1 IKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C 72940793 AZZAVZSMRIUOIL-GBZKQWGVSA-N 436.680 7.332 30 1 IKEF C[N+]1(CCCc2ccccc2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102966324 ZDAXQOZFBLVBPT-WWIDPCIWSA-N 449.662 6.907 30 1 IKEF CC1(C)C=CC2=C(O1)c1ccccc1C(=O)/C2=C1\C(=O)c2ccccc2C2=C1C=CC(C)(C)O2 104967856 WEZUNBBCEAASKT-VHXPQNKSSA-N 448.518 6.228 30 1 IKEF C[C@H]1[C@@H](Nc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105184764 NVEWPAKJYCKERH-TYFWRSTJSA-N 443.595 5.124 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC3)C(C)C 255222947 KNAUMRJRUMRRGA-FSDUGWFMSA-N 428.701 7.060 30 1 IKEF C=C(C)[C@H]1C[C@@H](C)[C@@]2(C)CC[C@@H]3[C@@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]43C)[C@H]12 255273399 VOIDFOLJNLTBBN-GXPDDEEOSA-N 440.712 8.141 30 1 IKEF CC(C)CCC[C@@](C)(O)[C@H]1C(=O)C(O)=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 261523221 RPOZHMVPPTWLDB-ZHAVCJIXSA-N 428.613 5.697 30 1 IKEF CCCCCCCCCCC1(CCCCCCCCCC)NCCc2cc(C)c(F)cc21 962141268 BTBCZQUVIWZMKO-UHFFFAOYSA-N 445.751 9.537 30 1 IKEF N#Cc1c(-c2cccc3ccccc23)cc(-c2cc3c(ccc4ccccc43)oc2=O)nc1N 1772614861 WXSATZZRXUPMTC-UHFFFAOYSA-N 439.474 6.282 30 1 IKEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 2356396730 VDMNJFGUWSRDRQ-JMWFILKCSA-N 438.696 7.124 30 1 IKEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356448606 JDUIGAYKAPJCHV-SNPOSBMJSA-N 436.592 5.089 30 1 IKEF CC(C)=CCCC(C)=C[C@H](O)[C@H](O)C(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O 2356454614 QVPQLWXTCHXBRT-AHKZPQOWSA-N 426.597 5.488 30 1 IKEF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356528076 PCLHVGYGQYOJEF-SQXXMMMESA-N 430.673 5.785 30 1 IKEF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356566839 WLLNUCAYTNIDKH-YNORAQOKSA-N 428.613 5.037 30 1 IKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC)CC[C@@]2(C)[C@H]1COc1cc2oc(=O)ccc2cc1OC 2356662910 LLBUCLOZDPBLAP-WOYNUSMLSA-N 426.553 5.604 30 1 IKEF CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(Oc2ccccc2)cc1 2002330 FKXPPQNTJJVEBD-UHFFFAOYSA-N 436.559 6.402 30 1 IKEF COc1cc(CCCN(/C(S)=N/CCc2ccccc2)C2CCCCC2)ccc1O 13487690 OZDOZOPEMILSNE-UHFFFAOYSA-N 426.626 5.497 30 1 IKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2[C@H](C#N)c1cccc(C)c1 13732432 INLLWHSEZUODDS-RUZDIDTESA-N 435.575 5.595 30 1 IKEF N#CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237503 NCGZTSQZDOOYTO-XMMPIXPASA-N 436.490 5.016 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O 40764070 NFEAURPDDCSCJD-CRUFUEQOSA-N 426.597 5.025 30 1 IKEF CCCCCCCC(=O)O[C@H]1CC[C@H](/C=C/CCO)C[C@H]1OC(=O)CCCCCCC 43100394 OCMVHHORQREAIF-LGPLUUNKSA-N 438.649 6.270 30 1 IKEF CCCCCCCCCNC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)O)cc1 43888505 PKTSQIPVSBYOCH-QFIPXVFZSA-N 432.561 5.199 30 1 IKEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1O 49124982 FJHTWRCTYMUEBC-NXZHAISVSA-N 436.504 5.009 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 58602258 GJRHBVPNSJKQGM-WPMXXMQISA-N 429.645 6.008 30 1 IKEF C[C@](C#N)(c1ccccc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O 73371601 FFSZCHJLBICXRJ-DEOSSOPVSA-N 444.332 5.037 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2ccc(OC)cc2)c1 95573327 ZFJHGRJMAJOSFG-XMMPIXPASA-N 431.532 5.139 30 1 IKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1 103868486 ZALWRFWOQGDAEG-GQTXSMHESA-N 447.600 6.185 30 1 IKEF C[C@H]1/C(=N/OCc2ccccc2)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 169294883 SKMMAHRIKRAUSX-YEAOLMTLSA-N 439.386 6.978 30 1 IKEF N#C[C@@H]1C(=O)N[C@@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)N(c2ccccc2)C1=S 169689816 VZOMXNSLBHLING-DNVCBOLYSA-N 442.327 5.356 30 1 IKEF N#Cc1cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2cc1C(F)(F)F 586997018 AHASUSYCKXPPQK-OWOJBTEDSA-N 436.187 5.115 30 1 IKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523318 HPMCXUPEYNOQEE-RNAHPLFWSA-N 438.696 8.771 30 1 IKEF Nc1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c(F)c1 587894322 YSZLOMRGLSOWPK-UHFFFAOYSA-N 443.305 5.217 30 1 IKEF Nc1ccc(Oc2cccc(F)c2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895981 LZTYVKMJANBZKY-UHFFFAOYSA-N 443.305 5.217 30 1 IKEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(C)cc2)nn1 1857757629 YPZDFLUULIWQLI-XQVMISGQSA-N 427.548 5.010 30 1 IKEF CCCCc1oc2ccc(/N=C/c3ccc(F)cc3)cc2c1C(=O)c1ccc(OC)cc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c5ccccc5C)CC[C@]4(C)[C@H]3CC[C@]12C 36126822 BFUBGEOPCXZUKU-HCQAUOORSA-N 447.667 6.258 30 1 IKEF CCCCCCCCCCCCCC[C@@H](CNCC(=O)OCC)NC(=O)OC(C)(C)C 44265405 KSYTXIPCXZXMFZ-QFIPXVFZSA-N 442.685 6.124 30 1 IKEF C/C(=N\OC(=O)c1ccc[n+](C)c1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 84672572 WHENTTWJQBNTFT-INZXGHKPSA-N 449.615 5.192 30 1 IKEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1)c1ccccc1 96915762 QWQMHBNAXKUQQM-PMERELPUSA-N 443.526 6.196 30 1 IKEF CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101274803 KNQOBWUXXIJEBX-CFMODNIFSA-N 434.592 5.456 30 1 IKEF Cc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1 103173187 NBDHBIPRVVNHCQ-LIMNOBDPSA-N 430.839 5.200 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OC(C)(C)C)[C@H]1C#Cc1ccccc1 169715347 LXJXESQTQBGJFK-PKTZIBPZSA-N 443.543 5.061 30 1 IKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccccc1 215632986 MKTODAJNYMUCQQ-RUZDIDTESA-N 432.674 6.773 30 1 IKEF CC(C)=CCC[C@@H](C=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255221724 JSOPYQNROILVGA-CCQWHVNSSA-N 440.712 7.348 30 1 IKEF Fc1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1C(F)(F)F 587092235 SXSIUNTVEOPCST-UHFFFAOYSA-N 447.232 5.743 30 1 IKEF N#C[C@H](c1ccccc1)[C@@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333400 GGIZLKMGHXEQNW-MAARLIENSA-N 441.502 6.127 30 1 IKEF CCCCCCC[C@@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334663 KCFWYKHBXUCQSS-IAPPQJPRSA-N 447.550 6.728 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=N/Nc2ccccc2)(c2ccccc2)N1 587740211 AEWCKTWYOAGIDO-DRGQIMPSSA-N 438.344 5.464 30 1 IKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C#N)c(C(F)(F)F)c1 587856282 ULEWPIFKGAWUQR-UHFFFAOYSA-N 426.225 6.135 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(F)cc2)cc1 587895892 KXIARMXAEZUODG-UHFFFAOYSA-N 428.290 5.635 30 1 IKEF CO/N=C(\F)c1cc(/C(=C\CCCc2nc(C)no2)c2ccc(C#N)cc2)cc(C)c1OC 653819836 JOVIAUOMIKMFPL-WTXWQOEVSA-N 448.498 5.299 30 1 IKEF O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)c2ccccc21 1857614880 NODPWKWWNVJFEE-JOCHJYFZSA-N 441.430 5.254 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(=O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356538782 QDSGYUVUAVGSTH-RDEPUWQVSA-N 442.684 6.383 30 1 IKEF CC(C)=C1CC([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@@]23C)C(C)(C)[C@H]2CC[C@H]4O2)=CC1=O 2356775494 NNUMQZNZQGQGCN-FKLFJUTFSA-N 434.664 7.349 30 1 IKEF N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@H](Cc3ccc(F)cc3)C2)c1 13613249 YYWBSASXGCRFHA-MVERNJQCSA-N 448.586 5.332 30 1 IKEF CC(=O)/C=C/c1ccc([C@@H]2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)cc1 17198239 MBWCXQXITVVBQQ-UROCCOEBSA-N 434.495 5.714 30 1 IKEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(OC)c1 28521543 BTXXQTGPACTZNT-MKMNVTDBSA-N 436.895 5.897 30 1 IKEF C=C(CC[C@@H](O)C(=C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 36403214 FWVMDBXDZDSDKH-USRSQHHDSA-N 440.712 7.514 30 1 IKEF CCCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCCN)c2nccc(C)c12 43409305 VSAHVPVFGRDHNN-NRFANRHFSA-N 429.649 6.611 30 1 IKEF O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 73389812 AFPXZTUGUHQWFO-LPYMAVHISA-N 426.885 5.361 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CC[C@@H](O)CCCCCC 86046367 REBPYWVQAXHTNE-VMPREFPWSA-N 440.797 9.501 30 1 IKEF biogenic CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[C@H](C)C(=O)O 95618213 KOLAFJFESDNVMY-JQCUGZDKSA-N 428.610 5.418 30 1 IKEF endogenous,in-man CC1=C(/C(O)=N/c2cccc(C(F)(F)F)c2)[C@H](c2ccsc2)C2=C(O)CCCC2=N1 103920718 MDEMHPWOAMDTHQ-IBGZPJMESA-N 432.467 6.863 30 1 IKEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 169312724 IEUDPVDJQIIPAH-NYYWCZLTSA-N 445.397 5.094 30 1 IKEF C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 299868148 QZNVCDJLMPQPHO-RUZDIDTESA-N 427.544 5.687 30 1 IKEF COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccc(Br)cc4)c3)oc12 473149621 JKBGLINDLXGEBI-FMIVXFBMSA-N 449.324 5.436 30 1 IKEF CCCCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402899 IWLWJCRPGMMYQU-LJAQVGFWSA-N 435.652 8.139 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccc([C@@H](C)C#N)c2)N1 587735981 XTTWFEXQJZGONV-QLODZENZSA-N 449.367 6.041 30 1 IKEF CCCCCCCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790341 FZOMVYVXUAIRPZ-XDHUDOTRSA-N 448.420 6.951 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCN(C(=O)OCc1ccccc1)C2 963205265 NTLBOVNTOXDECS-IAPPQJPRSA-N 437.543 5.047 30 1 IKEF COc1ccc(Nc2ncnc3c2[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)O3)cc1 1772580484 KUIIEXBXISNAAV-FQEVSTJZSA-N 433.895 5.414 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(CC[C@]45[C@H](C)CC[C@H](C(C)C)[C@@H]4[C@H]53)C[C@H]2C(C)C)C1(C)C 2356454052 XBSMHEDXNOIMGC-XYNZGBFOSA-N 440.668 6.929 30 1 IKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@]35CC[C@@]12C 2356538088 RAXVMQSGYOTCDT-XSQAYLHUSA-N 427.629 6.049 30 1 IKEF CC(=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O)CCC=C(C)CC[C@H](O)C(C)(C)O 2356626525 BIWLGTXOHXWEFP-SANMLTNESA-N 428.613 5.712 30 1 IKEF COc1ccc(-c2ccc(C(=O)CCCc3ccc4ccccc4c3C(=O)NO)cc2)cc1 588931 PQUSXSDPIZDHLP-UHFFFAOYSA-N 439.511 5.840 30 1 IKEF C[C@H](CCC(N)=[N+](C)C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 26002989 AOINZSOFZHURHQ-UYVYZUFXSA-O 443.740 6.142 30 1 IKEF C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O 29061041 NFEAURPDDCSCJD-GHLZQXTLSA-N 426.597 5.025 30 1 IKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(c2ccc(OC)cc2)[C@@H]1CC1CCCCC1 43524221 YGBNJQOCZYVQKZ-DNQXCXABSA-N 445.600 6.263 30 1 IKEF CCCC[C@H](CC)COC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575192 FXZCUFFOPKNPDY-WPRPVWTQSA-N 442.265 5.781 30 1 IKEF biogenic CCCCCCCCCCCC(=O)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1 84669419 MVORCHTUCKVFFP-UHFFFAOYSA-N 441.619 8.243 30 1 IKEF CCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCC 85541155 HJVOENAQNMQNCN-SSEXGKCCSA-N 438.825 10.920 30 1 IKEF biogenic,in-vitro CCCCCCC[C@@H](C/C=C/CCC(=O)Nc1c(OC)cc(Cl)cc1OC)OC 98085269 GPIWQBDDLYLGFQ-JARZOMNASA-N 425.997 6.398 30 1 IKEF Cc1nn(-c2ccccc2)c(-c2ccccc2)c1/C=C/C(=O)c1ccc(Br)cc1 103215264 SQILPZPQMGZWFV-WUKNDPDISA-N 443.344 6.506 30 1 IKEF N#Cc1c(-c2cncc(Br)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626264 RPKYILYSKLPVDC-UHFFFAOYSA-N 434.137 5.902 30 1 IKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCCCC2=O)[nH]c2c(C)cc(Cl)cc12 587627225 QALSDCQVXQDCEU-NRFANRHFSA-N 431.020 6.203 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nn(Cc3ccccc3)cc12 587887784 AHWPEMHBIDAYQX-UHFFFAOYSA-N 448.353 5.102 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2c(Br)n1 587889803 BHCKUNXKDPHCNM-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF COc1ccc2c(c1)[C@@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)N(C(C)C)CC2 962086050 CBABTBVVZHYVJB-VWLOTQADSA-N 434.971 5.482 30 1 IKEF N#CCCn1cc([C@H]2c3ccsc3CCN2Cc2cccnc2)c(-c2ccc(F)cc2)n1 962998657 OKFRUFYTXMECEK-RUZDIDTESA-N 443.551 5.207 30 1 IKEF CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2Sc1ccc(C)cc1 1772657740 FBCDXKSHSZKZFN-JOCHJYFZSA-N 431.565 5.260 30 1 IKEF C=C(CCC(C)(C)C(C)C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356382422 ACLLDPSXMDMUJV-AGBFTBPPSA-N 440.756 8.415 30 1 IKEF CC=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356459455 LVYIOIIDBKGTEP-CWRPELGESA-N 426.685 7.124 30 1 IKEF N#Cc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1 13470153 RWIYQHBETNJUES-PCLIKHOPSA-N 445.522 5.060 30 1 IKEF CC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C(CC=C(C)C)(CC=C(C)C)C(=O)C=C3 14884643 UGQXVOOTMBNPFH-UHFFFAOYSA-N 448.559 6.259 30 1 IKEF biogenic CS(=O)(=O)OCCc1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1Cl 66097664 YNYGEAIDLGXWTM-UHFFFAOYSA-N 430.740 5.381 30 1 IKEF COc1ccc(-c2ccccc2)cc1NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574368 HSTCBVAUGACIFS-UHFFFAOYSA-N 445.281 5.974 30 1 IKEF biogenic O=C(O)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S/C1=N\c1ccccc1 96910460 WEYCIOHSDCMXOT-PSYZWBJOSA-N 430.485 5.168 30 1 IKEF CCC/C=C\C(Br)=C/CCCCCCC/C=C/C#CC#CCCC(=O)OCC 169622011 GHVRQXGOEFTAJV-MDCZTPBQSA-N 447.457 7.259 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CCC=C(C)CC[C@H](O)[C@@H](C)CC[C@H]12 299816733 NXAIHHHELDCRMP-FSHTXIPXSA-N 446.628 5.837 30 1 IKEF C[C@]1(c2ccc(Oc3cccc(Cl)c3C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587502798 FHUQEZGHUZMEDM-HHHXNRCGSA-N 443.930 6.763 30 1 IKEF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)s1 587625588 FTQSPOOVEMWZAA-UHFFFAOYSA-N 445.306 6.825 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)c(Cl)c2)N1 587692931 IJVYFZVVLOTNDJ-MGNBDDOMSA-N 428.132 5.586 30 1 IKEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(I)cc1Cl 587917536 MEGJBRWDIUMVRG-UHFFFAOYSA-N 437.491 5.660 30 1 IKEF C=CCc1cccc2nc(CCCCCCCCCCCCCCCCCC(C)C)[nH]c12 587956773 AOMQRGQDBYSXNI-UHFFFAOYSA-N 438.744 9.732 30 1 IKEF O=C(/C=C\Nc1ccc(C(F)(F)F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 653874631 RTKNPZMQBPYPLR-NXVVXOECSA-N 433.433 6.367 30 1 IKEF CCCCCCCCNC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O 653916394 OFAOMMKCMVRFKQ-QZNVCQCUSA-N 439.684 7.088 30 1 IKEF COc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(O)cc1Br 963210357 ZNHVOOAYCJNKMG-URXFXBBRSA-N 449.348 5.376 30 1 IKEF CN(Cc1ccc(OCCCN)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2s1 1857537734 ZXEGWICNWKWERC-UHFFFAOYSA-N 444.560 5.324 30 1 IKEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCCCc3ccccc3)C2)cc1 1857745462 ACNCXIPSAZWXHL-IZLXSDGUSA-N 446.635 5.005 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356430725 ORIPLJIEQPXYQX-IIYBZVKJSA-N 426.641 5.481 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356445023 RHKAFUVNSPSADM-YJSQRPAZSA-N 442.728 8.206 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356488738 YVONXZZGYWHPNV-KNTXXPIISA-N 426.641 5.913 30 1 IKEF C=C1[C@H]2CC3=C(CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@]4(C)C(=O)O)[C@H]2CC[C@H]1[C@H](C)CCC=C(C)C 2356874256 YUEXLVNRFHBHKG-CPGFKMGDSA-N 440.668 6.930 30 1 IKEF C=C1[C@H]2[C@H](OC(=O)/C=C(/C)CC)C(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 13337008 JIHQHYGTRUPAHN-MYIXBGIOSA-N 442.596 5.516 30 1 IKEF endogenous,in-man C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1 13519710 XLWAMJXKTDIELH-UHFFFAOYSA-N 442.401 6.049 30 1 IKEF C=CC[C@@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834176 CMNLOAUYHHYCHS-QHCPKHFHSA-N 439.511 6.374 30 1 IKEF CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCN1CCN(c2ccccc2)CC1 27995316 NGKDSYSMINNZTF-UHFFFAOYSA-N 449.599 5.188 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@H]1O 29321138 PSWKLSOBPNHZSY-WXWNMWBASA-N 430.673 5.951 30 1 IKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C 31502330 IXHACUTUTOCSJE-HXYFHKJLSA-N 440.756 8.415 30 1 IKEF Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(F)cc1 103173189 UZTXKNIPIIJJMV-HCGXMYGOSA-N 434.802 5.031 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 104071134 KOJJJJBCMFBSEH-HXTJDARSSA-N 433.932 5.452 30 1 IKEF C=C(C)[C@H]1CC=C(C)C2=C1C[C@@]1(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 153465187 VFAMAEHGMCJTGJ-LUBYZFECSA-N 434.664 6.964 30 1 IKEF N#C[C@H]1C(=O)N[C@@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)N(c2ccccc2)C1=S 169689817 VZOMXNSLBHLING-HNAYVOBHSA-N 442.327 5.356 30 1 IKEF CC(C)[C@H]1CC[C@]2(C)CC[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255285295 YUESRJRMDKSYOC-JZOYAWIZSA-N 442.728 7.236 30 1 IKEF C#CCOc1c(Cl)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587696489 ULWBPEHRJXTUIP-YPMLDQLKSA-N 443.143 5.531 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@@H](C)CC(=O)OC)[nH]c2cc1Br 587783605 WOZQTYAHARSYGG-OAHLLOKOSA-N 439.394 5.806 30 1 IKEF Cc1cc2c(cc1F)[C@@](c1ccc(C#N)cc1)(c1ccc(CN3CCCCC3)cc1)NCC2 962147701 QCJAKDBRWIGTDM-GDLZYMKVSA-N 439.578 5.429 30 1 IKEF Cc1nc(Sc2ccccc2Cl)c(C#N)cc1[C@]1(C)NCCc2ccc(F)c(C)c21 962303215 VQKDJNCRXIZICF-DEOSSOPVSA-N 437.971 5.923 30 1 IKEF Cc1ccnc2c1CCN[C@]2(CCc1ccc(Br)cc1)c1ccc(C#N)cc1 963065456 DTFQBVZGCFMVLU-XMMPIXPASA-N 432.365 5.046 30 1 IKEF Cc1ccccc1COc1cccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963192993 JQUCGSVQIXYSTE-CONSDPRKSA-N 444.578 6.786 30 1 IKEF CC(C)(C)C[C@@]1(c2cc(F)cc(F)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963204577 MFUZQUWAUOCUOC-IXCJQBJRSA-N 430.542 6.768 30 1 IKEF Cc1cc(-c2cc(F)cc(F)c2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1 1857644952 BYNRVAUPJHWXBV-UHFFFAOYSA-N 427.458 5.819 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356541892 PBVRKZAVVZOMMY-NRICJYQCSA-N 436.724 8.709 30 1 IKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C 2356628291 OCOYGJIGYNSOIS-KSAZRVLTSA-N 442.687 7.529 30 1 IKEF CC(C)[C@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34518349 PKESXWKAOMUZDM-HZMYNSMYSA-N 430.673 5.785 30 1 IKEF in-man CCCCCCCCCC(=O)CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43285454 XGWRITBFLXIUKP-UHFFFAOYSA-N 433.633 6.458 30 1 IKEF CC1(C)CC=C(C#Cc2ccccc2)c2ccc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc21 71281996 PBDVJEQWCQCWTG-GZTJUZNOSA-N 432.519 6.397 30 1 IKEF C/C(=N\OCCCN(C)C)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1 72109826 COEHRCJQDNNGKD-LQKURTRISA-N 436.943 6.070 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 95573276 SQSABQNRVFVKDA-RBJSKKJNSA-N 449.550 5.888 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 103867095 LPAFHGIUHBVTCG-CNMGJSTQSA-N 447.531 5.556 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255210832 FVWJYYTZTCVBKE-ALJGSVHGSA-N 442.728 6.997 30 1 IKEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(COC(=O)/C=C\c3ccccc3)[C@@H]2CC[C@@]1(C)O 299863791 LMIJBDYYHJMENP-UOYDICLYSA-N 436.636 6.739 30 1 IKEF CCCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444183 CELBMFMFSWTPNN-VIZCGCQYSA-N 440.583 7.366 30 1 IKEF CCCCCCCCCc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)N[C@@H]1CCCCC1=O 587647349 WRRPRPURUFACPT-LJQANCHMSA-N 427.545 5.611 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2c(F)cccc2Cl)N1 587721065 OKNJXIGADBYGCT-UDTOPMKXSA-N 425.704 5.437 30 1 IKEF C[C@H](C#N)c1cccc([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587735980 XTTWFEXQJZGONV-BFIDETRKSA-N 449.367 6.041 30 1 IKEF CCCOc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886149 JJUQGVOALDYFGR-UHFFFAOYSA-N 426.343 5.646 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(F)c(F)c2[nH]1 587963557 ZKYOSWHCAYXNLK-NDIHOMSCSA-N 428.567 6.778 30 1 IKEF Cc1sc2c(c1C)CCN[C@]2(Cc1ccccc1C#N)c1cccc(C(F)(F)F)c1 963012738 QTOCYNLLDBERFW-HSZRJFAPSA-N 426.507 5.887 30 1 IKEF O=c1c2oc3nc(-c4cccs4)cc(C(F)(F)F)c3c2ncn1/N=C/c1ccccc1 1857638202 ZPEYRRUFUCUJSC-NSKAYECMSA-N 440.406 5.167 30 1 IKEF C=C(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356432222 UKAKQBVHJAEXJL-OJNHZQACSA-N 430.673 5.642 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@@H]([C@@H]2[C@@H]1C)[C@H](O)C[C@@H]1[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@@]13C 2356489482 ZUDRQVXNYKACMX-OZGDTWKTSA-N 442.728 6.996 30 1 IKEF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356759894 HZOTXNIDOKRKQY-LFOFOIIPSA-N 440.672 5.146 30 1 IKEF N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 29062634 YEDUPTGGSUDZJM-UHFFFAOYSA-N 445.309 6.241 30 1 IKEF C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccccc21 84707899 AIGLCLSHOFJAAA-VWLOTQADSA-N 425.532 5.409 30 1 IKEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1 118351998 NAWUUILWAJKQAF-UHFFFAOYSA-N 444.575 5.395 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]12 195147150 LRNVEDCUBISUTC-DOOFZJNZSA-N 436.627 6.979 30 1 IKEF CC[C@@H](C)[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC 195475983 TXYMLNDWOMQMNA-HPFIIRAVSA-N 438.728 6.811 30 1 IKEF CC#Cc1ccc(C2CCN(C(=O)c3cc(C(=O)NC)c(C4CCC4)cc3C)CC2)cc1 220778645 KJUBAVCTHYVGBI-UHFFFAOYSA-N 428.576 5.013 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)C)CC[C@]43C)[C@@H]2[C@H]1C 238754667 DHQLERRYBRCVCO-MHISZOMXSA-N 442.728 8.365 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)[C@H](CC(=O)O)C[C@]4(C)[C@H]3CC[C@]12C 261101990 GODXGULNSXIFDG-IQRXMQMSSA-N 442.684 7.298 30 1 IKEF C=CCc1cc(/C=C2\SC(=O)N(CC=C(C)C)C2=O)c(OC)cc1O[C@H]1CCCCO1 299834882 CRCLWFQCXQCIEJ-BHJKQYKASA-N 443.565 5.332 30 1 IKEF CCCCCCC[C@@H]1Nc2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587525446 NGPQQQJQXFBVQG-CUBQBAPOSA-N 431.576 6.150 30 1 IKEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626898 YMBNEPJMQGNBQA-UHFFFAOYSA-N 426.316 5.921 30 1 IKEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1 587629333 KUYSDJROBWRHGD-UHFFFAOYSA-N 429.829 6.508 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@]2(C#N)Cc2ccc(F)cc2)N1 587732186 IDZPWVUXXFPBIU-GBSMKCJWSA-N 431.324 5.393 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587855222 HPUJZYNJWDWIAK-MLCYQJTMSA-N 430.408 5.008 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccc2)c2ccccc12 587888180 JCAVTDDYNHXHSI-UHFFFAOYSA-N 444.361 6.524 30 1 IKEF CCOC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CCC(C)=C[C@@H]12)C3(C)C 1857643654 OUHOJRXMNRLJFA-DTYVGNSSSA-N 432.557 5.014 30 1 IKEF CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)[C@@H](C)CCC(=C(C)C)[C@H]1CCC=O 2356312378 VNBRFEUEYRHQBM-GNSPLJBXSA-N 426.729 9.554 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(CC)CC 2356562954 KQJDEZHTINCILX-NUBPYEHHSA-N 426.729 8.335 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)OC)[C@H]1CCC(C)=CC(=O)OC 2356659829 UTSHJHGOFCOBMA-PJTSNVSCSA-N 448.600 5.161 30 1 IKEF CCCCS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1 13589550 RGGZRTZTWILOQB-UHFFFAOYSA-N 447.670 5.102 30 1 IKEF CC#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1 14962608 JDRVIQDEIGTXLO-DEOSSOPVSA-N 432.527 5.098 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@@H]1OC1(C)C 28102993 WKFGAVSBBWFQJW-PRGYRMLCSA-N 442.728 9.027 30 1 IKEF Cc1ccccc1N/C(=N\C#N)N1CCN(Cc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 40394861 UOCNLBMTDJNNOQ-RUZDIDTESA-N 443.982 5.457 30 1 IKEF CC(=O)N1c2ncccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 40876140 YRZAQCBBGOFXFW-HXUWFJFHSA-N 430.335 5.551 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccc(OC)cc4)Cc4ccco4)[C@H]3C[C@H]12 82051165 ACEUHIHDDORUHP-RDVFURSVSA-N 449.591 5.605 30 1 IKEF CCCCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1 103288240 BRUXXRITIKGQGB-QHCPKHFHSA-N 433.970 7.820 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257609926 WQGXAWDJSVWIOJ-TWXTUARNSA-N 428.745 8.271 30 1 IKEF endogenous,in-man C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(Br)cc(C#N)cc4[nH]3)c21 587030326 CRDLVVHNNJMYPA-LBPRGKRZSA-N 437.366 6.156 30 1 IKEF CCCCCCCCOc1cc2nc([C@@H](N)CCC(=O)OC)[nH]c2cc1Br 587258309 GFQPLRCLYORDCA-HNNXBMFYSA-N 440.382 5.018 30 1 IKEF CCCCCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587367720 TWSNUVYQRLNGKO-UHFFFAOYSA-N 429.604 8.730 30 1 IKEF CC(=O)C(=C1SCCCS1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587854758 GTINIWYLBVQBRK-MLCYQJTMSA-N 430.408 5.008 30 1 IKEF COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C#Cc3cc(Cl)ccc3OC)cc1)CC2 587905689 DYPMIEKURMQQNW-JCMHNJIXSA-N 428.915 5.970 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(I)cc2)cc1 587917699 QEYYWADHPBTYLG-UHFFFAOYSA-N 444.699 6.020 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cncc(OC)c2[nH]1 587961581 URTMXCZCUZUCDF-ZHACJKMWSA-N 441.704 8.717 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)cc(C)c2[nH]1 587962994 MHVRLOFYNHXGND-XFOUGRIZSA-N 441.059 7.461 30 1 IKEF C=CCNc1nc(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c12)[C@H](C)CCC3 958066011 NKZSOJKYTCVXPP-CYBMUJFWSA-N 444.025 6.357 30 1 IKEF CSc1ccccc1-n1cccc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963192087 IPXMMJOVEUUUHL-IAPPQJPRSA-N 435.596 6.412 30 1 IKEF CC[C@@H](B1OC(C)(C)C(C)(C)O1)[C@@]1(c2ccccn2)NCCc2c(OC)ccc(Cl)c21 963271521 VDLGTFDAAMUZNU-DVECYGJZSA-N 442.796 5.005 30 1 IKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CC#N)C[C@@H](C)C(C)(C)C 963903709 FBANFPKFPPAFKU-DZTNWFRXSA-N 442.600 5.813 30 1 IKEF C=C(CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356307201 PCNGQAGHUKXZHJ-VMAMGYKYSA-N 430.673 5.641 30 1 IKEF CC1=C2C=C[C@]3(C)C(=CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]34C)C2=CC(=O)C1=O 2356593480 LOQUYCNWTOCMPN-BNSUVIFSSA-N 448.603 5.991 30 1 IKEF CC[C@H](C)C(=O)C1=C(O)C(C)=C2O[C@H]([C@@](C)(O)CCC=C(C)C)C[C@@]2(CC=C(C)C)C1=O 2356626690 GKXZMMSWIIFNIR-BZXCDOEESA-N 444.612 5.899 30 1 IKEF CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C 2356800237 PVZADIAJWOYZDW-NQUCTQKHSA-N 442.684 5.737 30 1 IKEF CCCCCCCCCCCCCCO[C@@H](CO)COc1ccc(-c2noc(O)n2)cc1 43552521 PTHGHMSPAXULKP-QHCPKHFHSA-N 448.604 5.900 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5c(C)cc(C)cc45)[C@H]3C[C@@H]12 82052995 LJILJHSYPXIFFK-WRPMCVFTSA-N 434.624 5.539 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](C=O)CCCCCCCCC 86047368 GRJPJDFTUFOKDN-PMERELPUSA-N 436.809 10.984 30 1 IKEF endogenous,in-man C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2C(F)(F)F)C1 89464579 PHGKHKLVMARJOV-HNNXBMFYSA-N 442.275 5.055 30 1 IKEF COc1ccc(N/N=C2\c3ccccc3-c3c2c2ccccc2n3Cc2ccccc2)cc1 95591891 QGIYRRRSBCZRPR-CCFHIKDMSA-N 429.523 6.543 30 1 IKEF CCCCCCCCNC1=NC(=O)/C(=C/c2cn(CCCN(C)C)c3ccccc23)S1 95593278 WKJNFEBIDIJFCT-NKFKGCMQSA-N 440.657 5.513 30 1 IKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](OC)C1=C3CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12 255204748 CYDWXUDCTGPHJW-BKQUMLASSA-N 442.728 7.570 30 1 IKEF CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@@H]3[C@H](O)C[C@@]21C 255205769 DIFOUKUUJYKBGM-ORISTMHQSA-N 440.668 5.657 30 1 IKEF O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1F 587139866 QMRDIFNOMOVQJO-UHFFFAOYSA-N 427.663 5.968 30 1 IKEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550601 VHNDAMJLARPPFQ-URXFXBBRSA-N 440.417 6.234 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(S)cc(Br)c1Br 587919109 SILVPAIZQDRVLL-UHFFFAOYSA-N 432.564 5.562 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C)cc(C)c2[nH]1 587961232 SASQOOZJQJJIRC-QXMHVHEDSA-N 438.744 9.930 30 1 IKEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2356396729 VDMNJFGUWSRDRQ-HWLAPDDUSA-N 438.696 7.124 30 1 IKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)COC(=O)[C@H]2[C@@H](C(C)=O)CC[C@H]2C)C1 2356507464 BACJZVCXASSNGU-HTYGKZJYSA-N 440.668 6.916 30 1 IKEF C[C@H]1CCC=C2C(=O)C3=C(C[C@@]21C)C(=O)CC[C@@]3(CO)C1=CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1 2356605915 VLCSIFSMIWUJKZ-HYNVNMRUSA-N 448.603 5.222 30 1 IKEF CCC(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)=C(C)C 2356612040 RUMZZYNGPGSCPS-XTYNCXMGSA-N 426.685 7.268 30 1 IKEF BrC#CC=CCCCC#CC=CCCCCCC=CC#CC=CBr 2356801187 QLWIZZVRGVHYGM-UHFFFAOYSA-N 448.242 7.047 30 1 IKEF COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2ccc(Cl)cc2)c2cncn2C)c1 13559201 RLZVOOZNHGISPG-SANMLTNESA-N 443.934 5.927 30 1 IKEF CCCCCCCCOC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br 43587339 BVMKWKIKSRNUSQ-SCDXPDGASA-N 427.467 7.888 30 1 IKEF COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)c(OC)c1 45384209 YLWRYGKSYAVFJZ-SDNWHVSQSA-N 444.918 6.106 30 1 IKEF C=C(CCCC(C)C)[C@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 69482330 NPIVGUZJVICOLJ-FIUWPKRUSA-N 428.745 8.415 30 1 IKEF biogenic,in-vitro COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F 73160667 UVNQTHIANKSLKK-QFIPXVFZSA-N 434.433 5.391 30 1 IKEF O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 73279915 BJEQSCCVWTXGGT-KGENOOAVSA-N 441.892 5.087 30 1 IKEF CCCCCCCC[C@H](CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)Cc1cccc(C#N)c1 85510406 CHJGIWUAAUMAOT-CSTMXSPISA-N 434.604 6.483 30 1 IKEF biogenic,in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)C2CCCC2)[C@@]13C(=O)O 101479600 MRHWVBNJEKNBCY-NFJZIIQTSA-N 442.596 5.035 30 1 IKEF CCC1=C(O)c2c(oc(-c3cccc4c3oc3ccccc34)cc2=O)C(CC)(CC)C1=O 102819189 SUSGSYMJIJYSHU-UHFFFAOYSA-N 428.484 6.526 30 1 IKEF N#Cc1ccc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2c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endogenous,in-man CCCCCCCCCc1[nH]c2ccc([C@@H](C)CC)cc2c1C(=O)N[C@@H]1CCCCC1=O 587640635 CBJUUFGANYBMRJ-GBXCKJPGSA-N 438.656 7.216 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587733787 PMHLLGDDUPLLQJ-MCMMXHMISA-N 429.333 5.046 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C#N)cc2)(c2cccc(F)c2)N1 587734825 WEZZGHXNSICWTP-PSLXWICFSA-N 439.303 5.425 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]23C=O)N1 587821203 TVIWWNDMJHIBRX-JMPHXFQHSA-N 446.404 5.751 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nc3ccccc3c2=O)cc1C 587918930 NRJZNTWRUILDHI-UHFFFAOYSA-N 432.932 5.045 30 1 IKEF COc1cc2c(cc1OC)-c1c(nc(OC)c(C#N)c1-c1ccc(Cl)cc1Cl)C2 1857638589 NNXVTJCWSYPGKR-UHFFFAOYSA-N 427.287 5.524 30 1 IKEF COc1cc(N/C=C\C(=O)c2c(-c3ccc(Cl)cc3)nc3ccccn23)cc(OC)c1 1857765765 NZGVZLHHIXRMCG-KHPPLWFESA-N 433.895 5.480 30 1 IKEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccc(F)cc3)cc2)ccc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endogenous,in-man Cc1nn(C)c(Sc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 28474350 AXRHBQDNWUXSGY-MFKUBSTISA-N 437.565 5.386 30 1 IKEF Cc1cc(SC2=C(O)O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1O 29307991 OHYPFBLPNVOASU-RUZDIDTESA-N 442.577 5.904 30 1 IKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccccc4)[nH]n3)ccc2Cl)c1 68245361 PJDCZSKXLVBCNA-UHFFFAOYSA-N 436.298 6.626 30 1 IKEF O=C(Nc1cccc(C(F)(F)F)c1)NC(Cc1ccccc1)(C(F)(F)F)C(F)(F)F 68574999 BOLWVVBFLFZLGV-UHFFFAOYSA-N 444.297 5.933 30 1 IKEF biogenic CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC 86052426 NXCMTLDSKYDELZ-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF biogenic CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@@]21C)(CC)CC 195471313 CPTBZFNWBRPKKW-UFBQTTJTSA-N 440.700 6.039 30 1 IKEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1C(C)C 473200813 BSFCQFFWYDUSBY-UHFFFAOYSA-N 425.485 5.117 30 1 IKEF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(Cl)nc(C#N)c4[nH]3)c(=O)oc2c1C 586919069 YQHYQZSOFBNZHM-UHFFFAOYSA-N 448.910 5.142 30 1 IKEF N#Cc1cccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586966009 YURPLWMLFVCEOT-UHFFFAOYSA-N 446.923 5.280 30 1 IKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c(F)c1F 587135155 UNGLKGQKJLNWAN-OWOJBTEDSA-N 446.219 6.466 30 1 IKEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]31C)O2 587406041 DERVVBQGCHHONJ-GCNCYOQISA-N 433.592 5.813 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(CC#N)s2)N1 587850115 XDDQTWCBHLRBMN-RCDICMHDSA-N 441.369 5.542 30 1 IKEF COC[C@@H](OCC(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884058 DVPDWGSYJKFDCE-HSZRJFAPSA-N 448.390 5.064 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)ccc1Cl 587892105 YKZDXGNQMLRJKB-UHFFFAOYSA-N 436.644 5.256 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C(=O)C(Cl)(Cl)Cl)c2c1 587907405 LRJKNYXQDWWGGY-UHFFFAOYSA-N 427.114 5.783 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@@](C)(O)C[C@@H]4[C@@]3(C)CC[C@@]21C 685935800 LLINHWDEBZOLGN-NZNDIIJDSA-N 436.592 5.537 30 1 IKEF biogenic,in-vitro N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(Cl)cc2)nc1N1CCCCC1 1857629618 ONTKOJCDNURACW-UHFFFAOYSA-N 442.777 7.238 30 1 IKEF C=C(C)[C@@H]1C[C@H](OC(=O)C=C(C)CC)C(=C)[C@@H]2[C@H](OC(=O)[C@@H](C)CC)C(=O)C(=CC)[C@@H]12 2356336253 KDKWABUYLAYHFO-WIAPRAEOSA-N 428.569 5.126 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5C[C@H](O)[C@@]43C)[C@H]12 2356688866 PJBFZQDIPOPUJJ-AAZKOTOWSA-N 442.728 6.996 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO 2356790808 FZSFVOZNJLROAJ-JEMKKXPGSA-N 446.672 5.067 30 1 IKEF CC(C)=CCC[C@]1(C)OC2=CC(=O)c3c(cc(O)c(Cl)c3O)[C@@]23CC(=C(C)C)C[C@H]13 2356796178 MXYVQGBXMBHBHE-BTZRARBUSA-N 428.956 6.351 30 1 IKEF CCCCCCCCCCCCCC=CCCCCCCCCCCc1ccc(C=O)[nH]1 2356828396 IGIMYJVLHUFQIJ-UHFFFAOYSA-N 443.760 10.138 30 1 IKEF Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCCC3)cc1 34808315 GXVVGHHVTNSQEH-UHFFFAOYSA-N 429.467 5.336 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)COc2ccc3[nH]c(C(=O)O)cc3c2)cc1 36310685 VBVBBPBCTMGUIO-UHFFFAOYSA-N 437.536 5.796 30 1 IKEF CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(C)(C)CC[C@@H]1O 40917665 XHQYSJCRBXORCC-COTVBORYSA-N 432.404 6.360 30 1 IKEF CCCCCCCCCCCCCCCCCCOC1=C(OC)[C@@H]([C@@H](O)CO)OC1=O 43427299 GSFPLMMUECZSIS-FCHUYYIVSA-N 442.637 5.401 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1 72176739 YAQQPNMBZRWUNX-UHFFFAOYSA-N 446.716 9.031 30 1 IKEF biogenic CCCCCCCCCCCC(=O)c1c(C)c(CC/C(O)=N/S(C)(=O)=O)n(C)c1C 73239810 IAEVMTSLPSOKNP-UHFFFAOYSA-N 440.650 5.594 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cnccc12 104076187 WSWYREXJJPAIFR-GDLZYMKVSA-N 434.668 7.664 30 1 IKEF CCCCCC/C=C/c1ccc([C@@H]2[C@@H]3C=CC[C@@H](C)[C@H]3C(=O)N2Cc2ccccc2)c(F)c1 253989014 CHNHQVSLPQQBAJ-UFYOEYKISA-N 445.622 7.721 30 1 IKEF CCCCCCCCCc1c(-c2ccccc2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099467 KEPWGYRXXUNQPA-UHFFFAOYSA-N 447.622 8.715 30 1 IKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](Cc4c(C)nc5cccc6c5c4-c4ccccc4C6=O)[C@@H]3C[C@H]12 587209165 LQZGPMCILXSATA-SSKPKLMVSA-N 435.523 5.441 30 1 IKEF Cc1ccccc1[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334138 HLWFMUXRHUGGPL-XRKRLSELSA-N 449.481 6.014 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1 587906751 RBUYSSRHQOMSLG-UHFFFAOYSA-N 434.926 6.754 30 1 IKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1cccc(F)c1 1857558724 SSSFJJKFZACTTP-UHFFFAOYSA-N 441.591 5.846 30 1 IKEF CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(CC=C(C)CCC=C(C)C)C(=O)C(C)=C1O 2356417937 RAZPLVILXFNLJF-GGZJYHEGSA-N 444.612 5.899 30 1 IKEF C=C(C)C=C1C=C([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1 2356429124 KTQNKQGNHDOFPA-SALPCGQLSA-N 448.647 7.104 30 1 IKEF C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C=O 2356455037 DUOLCIHZBCRBTG-ODCPXNMWSA-N 442.728 7.284 30 1 IKEF CC[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)C1=O 2356499565 GADUESJTINJEPD-GIIHIBIBSA-N 442.728 7.738 30 1 IKEF C=C(C)[C@H](O)CC[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C)[C@H](O)CC[C@@H]4[C@]3(C)CC[C@@]2(C)C1 2356549692 DUGUOZHQZXSOBI-KGLJGWNLSA-N 444.744 7.530 30 1 IKEF CC(C)[C@](O)(C=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356709092 OMXJNTQILPPBLQ-ALQMLUSFSA-N 430.673 5.929 30 1 IKEF CCCCCCCCCCCCC[C@H](CC=CCCC(=O)N[C@@H](CO)COC)OC 2356734906 GSYGVFBYRIDTHY-BJKOFHAPSA-N 427.670 5.553 30 1 IKEF CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)[C@@H](O)C[C@H]1OC1(C)C 2356803571 XFVWZFWNPPFZHK-LOSJGSFVSA-N 442.596 5.455 30 1 IKEF CCN1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)/C=C/c2ccc(Cl)cc2)C1 2004568 PYGIJQFAQRQZHN-ZOAQTADBSA-N 430.375 5.362 30 1 IKEF COc1ccc(C#C[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 13671395 QDFXPNDCNHDCFD-OHRBNBGZSA-N 436.636 5.427 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OCC2CCCCC2)[C@]13C(=O)O 28009953 WHRMLJPTTVTFKA-BMXZJRHFSA-N 441.612 5.494 30 1 IKEF NC(N)=NC(=O)Cn1c(-c2cc(Cl)ccc2Cl)ccc1-c1cccc2ccccc12 29040146 YXVHZRZECQBTPN-UHFFFAOYSA-N 437.330 5.082 30 1 IKEF CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1 43362065 LWSZRIMOCJAEOY-CLJLJLNGSA-N 433.677 6.459 30 1 IKEF COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(OC)c1 45385543 KEINEPLOMWOUNE-XNTDXEJSSA-N 444.918 6.106 30 1 IKEF C[N+]1(CC2CCCCC2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101504995 GGNDUWYQTLHUAY-CSCMRWFXSA-N 427.656 6.854 30 1 IKEF C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1 169338323 KONBZMQXGNWPEN-BZZUSTGBSA-N 430.942 5.626 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCCc2ccccc2)=CC1=O 238788867 NOJOXLPGRABQRC-XOBBBKNESA-N 431.620 5.970 30 1 IKEF FC(F)(F)C(F)(F)c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cn1 586910171 MTQBPICNMLHCSW-IBGZPJMESA-N 445.432 5.262 30 1 IKEF CCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587524446 QPAYBDDAINBIPF-SANMLTNESA-N 436.592 7.020 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc(-c3ccccc3)cc2)N1 587821523 VHKSPCNTRCGRIC-ZNSVGSLASA-N 438.340 5.813 30 1 IKEF CC1(C)OB([C@@H]2CCC[C@@]3(C2)c2ccccc2CCN3[C@H](C#N)c2ccccc2)OC1(C)C 963183958 CPMCEQUJYWEQKA-RGODFAACSA-N 442.412 6.041 30 1 IKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCCCC#N)c1cccc(Br)c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biogenic O=C(/C=C/c1ccc(OCCCCCCCCCCN2CCCCC2)cc1)c1ccccc1 40918987 VDZMKESYKVVLQP-ZBJSNUHESA-N 447.663 7.568 30 1 IKEF C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1cccs1 84710250 IIXGYBDBARTZOC-VCHYOVAHSA-N 425.320 5.312 30 1 IKEF COc1ccc([C@H]2CC(=NOCc3ccccc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 103282992 NCQPDJJCFQMSAY-KAYWLYCHSA-N 430.548 5.785 30 1 IKEF C=C(C)[C@H]1CC/C(C)=C\CC[C@@](C)(Cl)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 169334679 UAHZWYSHSHABFU-UQFGJKCYSA-N 441.008 5.259 30 1 IKEF C[C@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccc([N+](=O)[O-])cc5)C(=O)CC[C@]43C)[C@H]1CCC2=O 253683751 IGCYFQGHDYXXLF-PDICYQEDSA-N 439.577 6.116 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]12 255222587 KGUHFCVSCDQVEU-LNRFCDNISA-N 442.684 6.699 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C 257481394 MEIJIKXWOMTKCH-HHYCRFIZSA-N 428.657 5.657 30 1 IKEF endogenous,in-man O=C1CS/C(=N\c2csc(-c3ccc(Cl)cc3)c2)N1c1cccc2ccccc12 299854987 ATNXDLAQRTVBLY-BZZOAKBMSA-N 434.973 6.989 30 1 IKEF N#Cc1ccccc1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336299 MQNBOLZAWVVJEX-IAPPQJPRSA-N 435.454 5.706 30 1 IKEF N#CC[C@@]1(c2sccc2-n2cccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615139 WMPLNIRNHGFFPQ-HYBUGGRVSA-N 428.469 5.015 30 1 IKEF CC#CCCCCCCCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587957191 SCHWAMICHGOWOS-UHFFFAOYSA-N 441.497 6.740 30 1 IKEF Cc1ccc(Nc2nc(Nc3ccc(C#N)cc3)cc(Oc3c(C)cc(C#N)cc3C)n2)cc1 653735489 RXNWGOZGEIGNSN-UHFFFAOYSA-N 446.514 6.425 30 1 IKEF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 1772615289 LVTNPIQLAOEJCL-VYBKOBKFSA-N 432.652 5.976 30 1 IKEF COc1cc2[nH]c(-c3nc4n(n3)CCC[C@@H]4c3ccccc3C(F)(F)F)cc2cc1C#N 1857619471 LXYWOOBKIKICMZ-MRXNPFEDSA-N 437.425 5.251 30 1 IKEF O=C1CCCC2=C1[C@H](c1cn(-c3ccc(Cl)cc3)nn1)c1c(ccc3ccccc13)O2 1857745301 BVPZNHNGPCVZGW-XMMPIXPASA-N 427.891 5.605 30 1 IKEF CCCCCCCC[C@H](CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1cccc(C#N)c1 2356294533 CHJGIWUAAUMAOT-RDGATRHJSA-N 434.604 5.905 30 1 IKEF C=C(CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO)C(C)C 2356538562 ISEDDLPOGAUMQV-YLNWNOTCSA-N 428.657 5.706 30 1 IKEF C=C(CC)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356566620 NLVGXXWYWDSDAW-APBXKAPHSA-N 426.729 8.335 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)OC 2356637138 IQVKGPHVUDYNPT-YGKRLXNZSA-N 448.600 5.161 30 1 IKEF CC[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]4(C)C=C(C(C)=O)[C@@H](O)C[C@H]4[C@@]3(C)CC[C@H]12 2356645030 CIOKZTWWFZBCFL-CZZDMHGQSA-N 444.656 5.863 30 1 IKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@H](C)C(=O)CC=C(C)C)c1 2356650555 JPGDEUMQAOEBRT-QFIPXVFZSA-N 440.624 6.835 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13489612 DYDSFPPSNIDLGG-VWLOTQADSA-N 439.906 5.185 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C\C/C=C\CCCCCCCC[C@@H](O)C#C 14769314 OFTQYCLFGNLQKE-RIGHGWNFSA-N 436.680 6.888 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 28646904 TXRLVQNUVQVFJG-QTIQDSLHSA-N 440.712 7.348 30 1 IKEF Cc1ccc(/N=C/c2c(-c3ccccc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 96929941 GZPWPLVIFHEXBM-VULFUBBASA-N 438.512 5.913 30 1 IKEF CCCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)cc1 104070644 RQZLDIWTSMXFGP-KJHJVXMBSA-N 425.569 6.263 30 1 IKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(N(C)C)cc1 299830605 XLUURKYYNAHJJG-CAYVCFPYSA-N 442.688 7.361 30 1 IKEF CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)c1coc2cc(C#N)ccc12 587279627 YILDPFPTOJDNBM-LIJGZOPESA-N 429.604 8.633 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(OC(F)(F)F)cc2)N1 587718097 HRHIKYSSMMFUIT-ZMZPIMSZSA-N 443.238 5.178 30 1 IKEF CN1CCc2c(Br)cccc2[C@@]12CCCC[C@@H](B1OC(C)(C)C(C)(C)O1)C2 963269282 HPZVLHYHKULSCX-ZHRRBRCNSA-N 434.227 5.559 30 1 IKEF CCc1cc2c(cc1C(=NOC)c1cccs1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 1772599464 CSKGBHJIIWZBLL-NQHRYMMQSA-N 425.594 5.804 30 1 IKEF C=C1[C@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356378460 LALPXZPYBKOUEK-ONOMSOESSA-N 447.619 6.166 30 1 IKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@@]12C 2356386623 QEACUYQTRMGOSD-BALVBKNASA-N 440.712 8.263 30 1 IKEF CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@@](C)(C2=O)C1(C)C 2356441269 MMEANSUBRJPUHP-AUDJAPFVSA-N 448.603 6.585 30 1 IKEF C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356481545 TXRLVQNUVQVFJG-YTXZDOLYSA-N 440.712 7.348 30 1 IKEF C=C(C(=O)C[C@H](C)[C@@H]1C[C@@H]1C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356598724 ZBIUJNBNGDFYLA-LBZXLABESA-N 440.668 5.993 30 1 IKEF C[C@@H]1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5C[C@](C)(C=O)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C 2356631081 OQAIRDOMBKASNS-IMQKHKQOSA-N 440.712 7.636 30 1 IKEF C#C[C@H](O)C=CCCCCCCC#Cc1ccc(C#CCCCCCCC=C[C@@H](O)C#C)o1 2356654846 MSEPEXPRPXXNRF-NSOVKSMOSA-N 444.615 5.764 30 1 IKEF C/C(O)=N\c1ccc(NC(=O)[C@@]2(C)Cc3c(-c4cccc(/N=C(\C)O)c4)ccnc3O2)cc1 61897818 FEEILZGSABLBSG-RUZDIDTESA-N 444.491 5.297 30 3 IKEF C=CC[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C[C@H]1O 13602237 MAMOVCIFGULFBN-HYEJOLTASA-N 428.745 8.271 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CCC2CCCC2)[C@]13C(=O)O 27558799 NGPPPRFIYQVKDI-ZLOJHQGWSA-N 436.592 5.064 30 1 IKEF C/C(=N\OCc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977134 NITWNZNBQACOFD-LSHDLFTRSA-N 441.258 5.196 30 1 IKEF CCCCCCCCCCCCNc1ccc(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 64540023 ARNOEAIEFJBNJV-SVBPBHIXSA-N 440.071 8.659 30 1 IKEF C[C@@H]1C(=O)CC[C@@H]2[C@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C=O)CC[C@H]4[C@@]3(C)CC[C@@]12C 70455293 QFPPAVPSDISORO-WGLAVVDSSA-N 440.712 7.636 30 1 IKEF biogenic,in-vitro C=C1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1C(=O)C[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC3 71281761 SRPXWUUCXMMCIM-OURBDJLXSA-N 440.712 7.514 30 1 IKEF Cc1cc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccccc3)CC2)cc(C(C)C)c1 72142373 YJRAGLYSUBXAPP-WCTVFOPTSA-N 444.579 5.572 30 1 IKEF CCCCCCCCCCCCCOCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 95583718 WRXAYBQNCDPCCF-GGAORHGYSA-N 448.604 5.487 30 1 IKEF Cc1ccccc1Oc1c(/C=N/OCc2cnc(Cl)s2)c(C(F)(F)F)nn1C 103173182 AUMFRTVRAWPADZ-LIMNOBDPSA-N 430.839 5.200 30 1 IKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1C 103530091 PUMGAQPNYFNKBJ-UVDRRRQGSA-N 433.552 5.497 30 1 IKEF CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@@]1(C)OC2=O 169686855 MCYXVGGWZURKPH-AREMUKBSSA-N 442.552 5.546 30 1 IKEF C=C[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CCC(=O)O 238768296 RLBWCQXLSQFXJK-RKIYCPPPSA-N 442.728 8.509 30 1 IKEF O=C(c1ccc(Cl)cc1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626247 RXKIFTHJQOQEDB-UHFFFAOYSA-N 441.705 7.028 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(-c3ccccc3)cc2)N1 587731974 JUIAYGAUXQJTBP-GYCJOSAFSA-N 435.340 5.947 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)/C2=C1/Nc2ccccc2[C@@H]1N=O 587907105 DWQXHBBNUZMLOP-AYWGPLOBSA-N 441.874 5.345 30 1 IKEF N#Cc1c(N=Cc2ccc3ccccc3c2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 1772631656 CHOFHDGORCPUPG-UHFFFAOYSA-N 438.918 6.115 30 1 IKEF CC1=C[C@@H]2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C)C[C@]2(O)C(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C 2356346284 NQXSTPNIDYJOBI-CXEBODEDSA-N 448.603 5.526 30 1 IKEF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@H](CC(C)=O)OC1=O)[C@@H]2C=CCC(=O)C=C(C)C 2356360123 YUKMBANVQSKWPZ-NNEOKZSZSA-N 442.596 5.147 30 1 IKEF C=C[C@](C)(C=C[C@H](C)CCC=C(C)CC[C@H](C)C(=C)C)CC[C@H]1C(=C)CC[C@H](C)C1(C)C 2356488580 SNGFEWKPDXFZSL-CJHDSYBLSA-N 438.784 10.499 30 1 IKEF CC(C)C(=CCO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC[C@@]21C 2356617881 VUZIWGKCLSDAPL-CBPMKUPVSA-N 440.668 6.016 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 2356681433 USHMBEFGKMCIBD-HNUYQWKHSA-N 426.641 5.577 30 1 IKEF N#Cc1ccc(OCc2ccc(Cl)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1 28819276 QCSNPWIZBFRONA-UHFFFAOYSA-N 429.903 6.584 30 1 IKEF CCCCCCCC[C@H](O)c1ccc2ccc(C[C@H](O)c3cccc(C(=O)O)c3)nc2c1 36189807 AZLNSYZMGHXYPE-UIOOFZCWSA-N 435.564 5.993 30 1 IKEF CCCCCCCC/C=C\CC[C@H](CCC[C@@H](C(=O)Nc1ccccc1)C(C)C)C(C)C 43640927 HUQXXTSZFWLRDE-DDOSQEOYSA-N 441.744 9.427 30 1 IKEF in-vivo CCO[P@]1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21 49053626 ZVGSHYMTGRDHJU-HKBQPEDESA-N 448.886 6.708 30 1 IKEF Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1 73139329 VOKUNEUMASWNEC-UHFFFAOYSA-N 428.340 5.966 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c[nH]c5ccc(CCCC)cc45)[C@H]3C[C@@H]12 82053003 UGANVKAVVQFCAX-SZYQOUOYSA-N 448.651 5.957 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCC[C@H](O)CCCC 86046330 DOWKETVLGQEPMI-FQLXRVMXSA-N 440.797 9.501 30 1 IKEF biogenic CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 104072360 XHHRKMZVXJXLBQ-DYDJWCHCSA-N 441.568 5.969 30 1 IKEF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(Br)cc(C#N)cc4[nH]3)c21 587030325 CRDLVVHNNJMYPA-GFCCVEGCSA-N 437.366 6.156 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338684 USSXTPUXJWJSIB-ZCYQVOJMSA-N 430.410 5.320 30 1 IKEF N#Cc1ccc(OCc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587570459 IXLFGCLCJIWBHI-OZXSUGGESA-N 439.423 5.139 30 1 IKEF CCCCCCCCCCCCCCc1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630063 PSHVIRAYAPQAPD-UHFFFAOYSA-N 433.961 9.223 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2Br)N1 587675269 AMWHGKCZPXXFPY-VOJFVSQTSA-N 438.138 5.042 30 1 IKEF CCCCCCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820688 QCQMAEAZYLCBPE-WIYYLYMNSA-N 426.458 7.865 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2nc1Br 587888749 ABENDQYSQGSXIP-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(Cl)cc2[nH]1 587962564 FZQMVDQFGUOZQS-HHZLVXLISA-N 441.059 7.461 30 1 IKEF C=CCc1ccc(O)c(-c2ccc(OCc3ccc(Cl)cc3Cl)c(CC=C)c2)c1 1911570638 PWAUUSPKMXQZDW-UHFFFAOYSA-N 425.355 7.402 30 1 IKEF C=C[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356412521 SGSTXIYMJKMVRG-CPLIHBLPSA-N 442.728 6.997 30 1 IKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)[C@H](O)C[C@@]4(C)CC(=O)[C@@H](C)C[C@H]4[C@@]3(C)CC[C@]21C 2356605297 AKEBCZVGDRGJGM-WIDWFEFESA-N 436.592 5.393 30 1 IKEF C[N+]1(CCC[C@@H](C#N)c2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)cc2)CC1 13802058 BXUUDSFBTQCCKN-LMRVFMMHSA-N 434.003 6.009 30 1 IKEF CCCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 14140982 LXXPVFWDVXTYTB-DFXYEROKSA-N 444.549 7.086 30 1 IKEF biogenic CCc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1 29127196 WGZZXHFWFWLXKL-UHFFFAOYSA-N 448.555 5.861 30 1 IKEF CCCCCCCC1(CCCCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1 43328190 NAJNFAJWECFFBQ-UHFFFAOYSA-N 444.744 9.382 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CCCC 86046335 DOWKETVLGQEPMI-URLMMPGGSA-N 440.797 9.501 30 1 IKEF biogenic CCC(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2 96940418 JJNJJLSWIJRRSK-RVDMUPIBSA-N 433.548 5.929 30 1 IKEF COc1ccc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1 103206766 RQVPUSQEBQFPPI-FQYHQVNPSA-N 445.522 6.113 30 1 IKEF CC(C)=CCC[C@@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CCC[C@@H](C)CC[C@@H]1O[C@@H]1C 169317385 UIRPHUCIJMXXGA-ORBOWWBWSA-N 430.717 8.717 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12 257631262 XTQQLVJPORCMAK-YEMOBAILSA-N 430.585 5.206 30 1 IKEF endogenous,in-man C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C(F)(F)F)c2)([C@@H](F)C#N)N1 587709975 DKBJPFNOYFXYTF-LOTHZSBOSA-N 445.229 5.246 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2cccc(C(F)(F)F)c2)N1 587711831 IODTVNWESUOYHT-QEIWDELWSA-N 430.239 5.165 30 1 IKEF COc1cc(N(C(C)C)C(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878381 AHWHDAJLYPEUMR-UHFFFAOYSA-N 447.406 5.336 30 1 IKEF CC[C@H](B1OC(C)(C)C(C)(C)O1)[C@]1(c2ccccn2)NCCc2c(OC)ccc(Cl)c21 963271523 VDLGTFDAAMUZNU-YADARESESA-N 442.796 5.005 30 1 IKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](OC)[C@@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356549770 KJRINKQJNNYAGP-DZVUWMEYSA-N 445.600 5.323 30 1 IKEF O=C(O)CCCC#CC#CC=CCCCCCCC=C(Br)Br 2356735677 BMEOSHPPYQPJIM-UHFFFAOYSA-N 430.180 5.776 30 1 IKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O 13779277 LVEVTMWLRZZDCH-LEWJYISDSA-N 432.695 7.717 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791762 BYZUAVKYSRYSQA-WURITPQDSA-N 446.672 5.331 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC[C@H]6O[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)CC[C@]12C 70454470 HJXZAERDMZCHNE-CDOZIBIQSA-N 426.729 8.265 30 1 IKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccc(O)c(Br)c3)C2=C(O)C1 82230172 VVLRWZQLRPKKND-LJQANCHMSA-N 444.369 5.968 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(Cl)c2)cc1 95572716 JCNMHMAJPQDTNL-HSZRJFAPSA-N 435.951 5.784 30 1 IKEF C=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC 96932786 MHPHDABXMFZUKT-UHFFFAOYSA-N 431.751 5.992 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC 136857526 PDOXLYSOIKAFIT-WJOKGBTCSA-N 436.853 12.195 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 137581136 XYUCSHDLMDWJNB-AMFPVOGUSA-N 428.657 5.849 30 1 IKEF COc1cc(C(=O)/C=C/c2cc(O)ccc2O)c(O)c2c1O[C@@](C)(CCC=C(C)C)C=C2 473110375 VSHVGAUGDJWOFM-TTZARTBGSA-N 436.504 5.619 30 1 IKEF COc1cc2c3c(c1)O[C@](CC#N)(c1c(-c4ccccc4)n(C)c4ccccc14)[C@@H](C2)C3=O 587430308 GMJMVKLTBLDHPK-KMRXNPHXSA-N 434.495 5.410 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2c3ccccc3cc3ccccc23)N1 587729525 CUICAUDJIZHXMN-SGANQWHYSA-N 445.335 6.196 30 1 IKEF CCCCCCC[C@]1(c2ccnc(Cl)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962629627 HZSBNQWYWHZNDU-BVZFJXPGSA-N 431.020 6.233 30 1 IKEF CC1(C)OB(CCC[C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)OC1(C)C 963192083 IPAGLWLWYPQDDE-SHQCIBLASA-N 430.401 5.897 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)CC 2356558884 OWMULTHDCROMGL-XESVLZAXSA-N 426.729 8.335 30 1 IKEF CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1 2356672347 GTTKIJYSZBIQBX-PRAQEBQASA-N 444.549 7.086 30 1 IKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 36389509 UHBYXZSSQWLZHC-XJUNSNBGSA-N 440.712 7.204 30 3 IKEF C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O 13367235 DZEAYBRRTVFUAI-KHVHCGRYSA-N 428.613 6.001 30 1 IKEF CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C(\C)C1=C(O)c2ccccc2C1=O 13656143 YUXMUDGDLQGFDY-CVKSISIWSA-N 431.513 6.158 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@@]4(F)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 28826379 GLCPNRPQNLDFGG-VQHLFYTHSA-N 435.668 7.001 30 1 IKEF CS(=O)(=O)/N=C(\O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2 49045722 BPISXFKZPYJNFI-TYILLQQXSA-N 437.348 5.084 30 1 IKEF C[C@]12CCC3(C=C1CC/C(=C\c1ccc(OCc4ccccc4)cc1)C2=O)SCCS3 71318961 RTGRKWWTCUIVSO-QPJXPZJXSA-N 448.653 6.915 30 1 IKEF CCCCCCCC1=Cc2oc3cc(OC)c(O)c(CCCCCCC)c3c2C(=O)C1=O 85763522 QGMORYWRAWWOQE-UHFFFAOYSA-N 440.580 7.169 30 1 IKEF biogenic O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21 96930252 GDIILCKEJDMANW-LJAQVGFWSA-N 443.526 6.196 30 1 IKEF C=C1CC[C@H](O[C@@H]2CO2)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O 102194805 ZVTCDSVEACOJSM-NGYLFHNKSA-N 442.684 7.115 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118922672 RXVIHDNLTKWAIL-IHXRCIKESA-N 431.661 5.800 30 1 IKEF CCCCCCCN1CC[C@H](CC(=O)Nc2ccnc3ccc(OC)cc23)[C@@H](CC)C1 138602554 RJDCZZMMKWWTHF-LEWJYISDSA-N 425.617 5.891 30 1 IKEF CCCCCCCCNC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169368914 BFTLGLGNLAVSON-HNJAUKLMSA-N 444.704 5.943 30 1 IKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(Cl)cc3)nc2cc1Br 587069431 KUICCODNPHSCCF-UHFFFAOYSA-N 435.793 7.385 30 1 IKEF N#CC[C@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2ccc3c(c2O1)CCCC3 587497245 MCHDBFNRAURKLF-HSZRJFAPSA-N 435.321 5.584 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCC/C(=C\c3ccccc3)C2=O)N1 587822616 LQRCMZXDFBHVDB-JHGVNVFRSA-N 428.345 5.616 30 1 IKEF Cc1cc(NC(=O)OC(C)(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878738 RNJYJLKYSFBBHX-UHFFFAOYSA-N 447.362 5.359 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2c(N)sc3c2CC[C@H](C)C3)cc1 587920348 DUQJTUMFAHYTRX-HNNXBMFYSA-N 435.976 5.748 30 1 IKEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3F)ncc2Cl)c1 653790956 ONZJVLAOVOQGTB-XKJRVUDJSA-N 442.857 5.112 30 1 IKEF N#C[C@H](c1ccccc1)[C@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21 961318101 FQJPRQCYWCZOOA-ILBGXUMGSA-N 429.361 5.678 30 1 IKEF CCC[C@@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)NCCc2c(Cl)cc(Cl)cc21 963102725 FGPOAPGCROVVHU-DEOSSOPVSA-N 446.227 5.482 30 1 IKEF CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCC2=CC(=O)[C@@H](c3ccoc3)[C@@H]2O)OC1=O 1857644356 MEWUANPUSYZACZ-CNWHNLOJSA-N 426.509 5.039 30 1 IKEF CCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O 1857770795 HDOKJCNJHOXSDX-ZZIIXHQDSA-N 429.576 7.783 30 1 IKEF CC[C@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356443000 XWLHFTUCQDCSTJ-WBGQJDSDSA-N 444.700 6.175 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CC 2356473493 HISZBVWOYRUGHP-PFKSDSMMSA-N 446.716 6.111 30 1 IKEF CSCCCNC1=CC(=O)C(O)=C(C[C@@]2(C)[C@@H]3CCC=C(C)[C@@]3(C)CC[C@H]2C)C1=O 2356476438 IOUQUFVYKJOHBO-QFCMACPASA-N 431.642 5.366 30 1 IKEF C=C(COC(=O)CCC)[C@H]1CC=C(C)Cc2cc(co2)CCC=C(COC(C)=O)CC1 2356603156 ZYZOFJJZDAYDND-DEOSSOPVSA-N 428.569 5.890 30 1 IKEF C=C(C[C@@H](C)[C@@H](C)C(C)C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798286 PBQVTPLZCQBCFN-PLXBBZGVSA-N 428.701 6.916 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]2C)C[C@@H](O)C[C@@H]1O 4837709 RBARJWNZIPXVBN-SROZLYRMSA-N 440.624 5.271 30 1 IKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c([C@H](O)c3ccc(Cl)cc3)c2c1 13859743 RWRNVILTVFTZNU-MUUNZHRXSA-N 434.926 6.880 30 1 IKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1 28650950 OLQBEZIUIOSKNH-HYARGMPZSA-N 434.488 5.153 30 1 IKEF Cc1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3cc(Br)ccc32)cc1 40593187 AAJTVTCQTOPZOK-FMCGGJTJSA-N 435.365 5.396 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C/C/C=C/CCCCCCCC[C@H](O)C#C 40829271 OFTQYCLFGNLQKE-LPYHVOQHSA-N 436.680 6.888 30 1 IKEF CCCCCCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 42784516 LKAGNSXAKDKKSW-PKTZIBPZSA-N 432.605 5.903 30 1 IKEF CC(C)(C)C(C)(C)OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575987 MIYZRKZCXIFOJF-VIFPVBQESA-N 428.238 5.389 30 1 IKEF biogenic C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 143757529 LEKUPXHLKIIVCR-VBQMQKFESA-N 430.629 6.388 30 1 IKEF C=C(C)[C@@H]1CC=C(C)C2=C1C[C@]1(C)[C@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 255272824 VFAMAEHGMCJTGJ-NQWSQQRBSA-N 434.664 6.964 30 1 IKEF CC[C@@H](C[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257633893 XWLHFTUCQDCSTJ-AXSVQWKWSA-N 444.700 6.175 30 1 IKEF endogenous,in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(Cl)cc1F 587893316 QGUMIUMNWDKMCG-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1 587913879 MHBYMVRTQJALCU-UHFFFAOYSA-N 425.834 6.114 30 1 IKEF Cc1c(F)ccc2c1[C@](CCCCC#N)(c1ccc(I)cc1)NCC2 962303090 UMUGWDSOQGZWMX-NRFANRHFSA-N 448.323 5.212 30 1 IKEF COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OC 1772620012 WDQNGNFDAXLCRK-YFVJMOTDSA-N 441.502 6.142 30 1 IKEF CCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C 1857765718 XXXWMDZWNDPRLS-CQSZACIVSA-N 442.552 5.451 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)O)[C@H]1CCN 2356446097 YAXGIBQUYKSCLN-XDZXDJIYSA-N 427.673 7.008 30 1 IKEF CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO 2356486847 GNWJAPYCBGRHLA-WXAGPPMTSA-N 426.641 5.482 30 1 IKEF COC1=C(C)C(=O)C2=C(O[C@]3(C=C4[C@H](C(C)C)CC[C@H](C)[C@H]4CC3)C[C@@H]2C(C)C)C1(C)C 2356501311 VBRJBFPGRNHVMG-QTHVVRNRSA-N 440.668 7.240 30 1 IKEF CCN1CC[C@@](O)(/C=C/c2ccc(C(C)C)cc2)[C@H](C(=O)/C=C/c2ccc(C(C)C)cc2)C1 5845842 WZLWYHADODLHEK-IHYZJMHMSA-N 445.647 6.302 30 3 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 4862709 SXHIRHLCQJAJIA-DUVANUTGSA-N 432.645 5.084 30 1 IKEF Cc1c(COc2ccccc2C#N)oc2cccc(OCCCNCc3cccnc3)c12 13438518 SQRNJYMMOSEYRI-UHFFFAOYSA-N 427.504 5.146 30 1 IKEF CCCCCCCN1CC[C@@H](C[C@H](N)Cc2ccnc3ccc(OC)cc23)[C@@H](CC)C1 53175296 INYAVAQYONHWJL-FIXSFTCYSA-N 425.661 5.822 30 1 IKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(CCCC)cc45)[C@H]3C[C@H]12 82052997 UGANVKAVVQFCAX-VZATUBOQSA-N 448.651 5.957 30 1 IKEF CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@H]2c1ccc(C(C)(C)C)cc1 95575106 HWCOMYJNKKDJOK-KBMIEXCESA-N 437.624 6.177 30 1 IKEF C=CCN(C)c1nc(NCCCCCCCCCCC)nc(Oc2ccc(OC)cc2)n1 104930119 LVKVFINWWZXBKT-UHFFFAOYSA-N 441.620 6.237 30 1 IKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C([C@H](O)C[C@H]5C(C)(C)CCC[C@]45C)[C@@]3(C)CC[C@]12C 137782093 DQIBYTRWFOXZQY-PWYKOZPUSA-N 440.712 7.348 30 1 IKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1 238741750 FRQRGMRGVSQGGG-ZHRIHBBBSA-N 428.569 5.652 30 1 IKEF C=C(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 299850532 UPKVFBJFCYGFEP-DTHWGBPCSA-N 430.673 5.352 30 1 IKEF C[C@@]1([C@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587509940 UHJKEXXRAUIPSH-XXBNENTESA-N 442.437 5.087 30 1 IKEF CCCCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599814 HRNFKZYBXIUAKP-NAKRPHOHSA-N 438.608 7.814 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2c(Cl)cccc2Cl)N1 587693679 NRVOCSIYXPHCPB-UDTOPMKXSA-N 442.159 5.952 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)COc2ccc(C(C)C)cc2)c(C)c1 587902453 VMQHDFUWHBCGEM-UHFFFAOYSA-N 447.962 6.198 30 1 IKEF CCOC(=O)c1[nH]c2ccc(Br)cc2c1C#Cc1cc(Cl)ccc1OC 587910992 DDWGLCRXQDIHFW-UHFFFAOYSA-N 432.701 5.169 30 1 IKEF N#CCCCCC[C@@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962968686 DHFOQDSCXDFAHS-GCJKJVERSA-N 436.861 5.074 30 1 IKEF CCCCCCCCC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2 1772609975 RZMCRLYIPXLJDL-VABOSOLWSA-N 446.716 8.469 30 1 IKEF CC(=CCC[C@H](C)C=C1OC(=O)C(C)=C1O)CCCC1=CC(=O)[C@@H](c2ccoc2)[C@@H]1O 2356793765 KRXHFODPFBZCIZ-XTZPKPCCSA-N 426.509 5.039 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34CC[C@@H]5C[C@H]6CC[C@H](CCO)[C@@]6(CC3)[C@]5(C)N4)=CC(C)=C2C1 85550075 UJRANROAICYYSX-CUESJNDWSA-N 449.723 7.105 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCCCCCC[C@@]1(C)SC(O)=C(Cc2ccccc2)C1=O 101491948 OJRBARGZZWCEPF-MUUNZHRXSA-N 444.725 8.945 30 1 IKEF CCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC 137389618 FHPRTOAYJBOESB-RUZDIDTESA-N 426.682 7.913 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OC(C)(C)C)[C@@H]1C#Cc1ccccc1 169715344 LXJXESQTQBGJFK-XZOQPEGZSA-N 443.543 5.061 30 1 IKEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)[O-] 169720119 WLPQARRSLMNKTQ-UHFFFAOYSA-N 441.527 5.006 30 1 IKEF COc1ccc(CN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC 200646606 SBXKBQMUTQKSSN-SANMLTNESA-N 440.584 5.051 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](C=C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255220378 IWGLWDOIIDBGDK-MHYAHYFVSA-N 440.712 6.773 30 1 IKEF C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 255260743 QFUDFDUDEXELJE-POILMKBISA-N 442.728 7.306 30 1 IKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cnccc2[nH]1 586978793 HUUXKCXYYIEVTG-UHFFFAOYSA-N 426.705 5.487 30 1 IKEF CCCCCCCCCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587480439 JTTOKCVTBRDEOM-MHZLTWQESA-N 438.608 7.571 30 1 IKEF Cc1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c(C)n1-c1ccccc1F 587622143 BGZMOUFZXHIXLY-UHFFFAOYSA-N 448.299 5.892 30 1 IKEF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963208354 STKVEANPINYNLS-AZGAKELHSA-N 448.925 5.409 30 1 IKEF C/C(=N\Nc1nc(-c2c[nH]c3ccccc23)nc2sc3c(c12)CCCC3)c1ccccc1 1857570523 DYVYXXUTHSOTBD-OKCVXOCRSA-N 437.572 6.555 30 1 IKEF C=C(CC[C@H](CO)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356346318 OJCFPYLTKWNLCE-HDZLYSORSA-N 444.700 5.744 30 1 IKEF C[C@H](C=CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C(=O)O 2356395125 MLUDBINEPIWYFN-KYMWCBQYSA-N 426.597 5.329 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356398547 VFYHLCIHPSUCBD-UUYXHORISA-N 446.716 5.966 30 1 IKEF C=CCn1c2c(c3ccccc31)CCN(CCCC[C@@]13CCCc4cccc(c41)NC3=O)C2 13473733 SRDHTORHFMPDLE-GDLZYMKVSA-N 439.603 5.582 30 1 IKEF C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc([C@@]2(CCCCCC)CC2(Cl)Cl)cc1O 13819866 WSOQRILWMPFFKN-JXALWOEJSA-N 437.451 7.900 30 1 IKEF C/C(=N\Oc1ccc(Cl)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977217 WABGNNANGJMUET-ZVBGSRNCSA-N 427.231 5.058 30 1 IKEF CCCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](C)C(=O)NCCF 36294930 FNVGQXLOPHGANI-MWFYQTAMSA-N 433.696 8.270 30 1 IKEF COc1cc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)[C@H]2C)ccc1C(=O)O 58568975 XESZSROXZVELDI-LFVRLGFBSA-N 437.927 5.338 30 1 IKEF COc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)cc(Br)c1OC 72175193 RSHWMLMDIAENBM-UHFFFAOYSA-N 449.308 5.130 30 1 IKEF COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(C#N)c(F)c2)cc1 103279691 TXQNITLBRRRSEX-UHFFFAOYSA-N 445.538 5.121 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)[C@H]1N2C 169341059 HKHKOTPYNYYBTG-SANMLTNESA-N 446.595 5.733 30 1 IKEF COc1ccc(C2=C(c3ccc(OC)cc3)[C@H]3[C@H]4CC[C@@H](C4)[C@@]3(N3CCCC3)C2=O)cc1 169345551 LMTFEWYTIXOVGD-NXAXGWFDSA-N 429.560 5.078 30 1 IKEF CC[C@@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@](C[C@H](C)O)(OC)C[C@H]3C2=CO1 238749817 BSWQHKGZQYRASI-QRXDMKIBSA-N 448.987 5.317 30 1 IKEF COc1ccc(-c2csc(N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1 261151596 PAOOEUWAXAUXGH-VULFUBBASA-N 437.609 6.565 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(C(F)(Br)Br)nc2c1 587088346 LMPMMJNDLJDPFY-UHFFFAOYSA-N 443.942 5.470 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1 587734197 QWJUMFDKYVNXEX-OWJWWREXSA-N 435.340 5.925 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)c(/C=C2\SC(=S)NC2=O)c1 587920854 NSRVBDRDBHYDIJ-NDENLUEZSA-N 443.977 5.024 30 1 IKEF CCCCCCCCCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227258 GETMKFLHSIDMRS-SXOMAYOGSA-N 446.591 6.053 30 1 IKEF Fc1ccccc1N/N=C/c1ccc(-c2cccc(/C=N/Nc3ccccc3F)c2)cc1 1857609578 PBAFTHKOLJTCTQ-YAGSLNJISA-N 426.470 6.524 30 1 IKEF C#CCN(C(=O)COc1ccc(OC)cc1)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1857612773 MUPUKPMDBBMPDH-UHFFFAOYSA-N 446.890 5.202 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(CO)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356462640 ZEUODJNSADRKJR-KIIPGBCQSA-N 442.728 6.997 30 1 IKEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356697999 ADJIOBLYKGQIDH-MUCCBQHQSA-N 430.629 5.006 30 1 IKEF CC(=O)OC[C@H](C)C1=C(O)C(=O)[C@]2(C)CC=C(C)CC=C[C@@]3(C)CC[C@@H](O3)C(C)=CC[C@@H]12 2356738138 ZEIXQVUXYJFZIW-VIBPRQFTSA-N 442.596 5.773 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356743268 PTQVWLXNKDWNRD-LUFVPKKPSA-N 440.712 8.119 30 1 IKEF CC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356763653 PRKRLDJHSWQHED-HZEWIXROSA-N 426.685 7.124 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@@]3(O)CC[C@@]21C)C(C)C 2356786976 BDLTWSLZLHAPSL-GQCUJTGISA-N 444.700 6.271 30 1 IKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 2356787835 BRRGGMNLLHHDAY-IPGMGKQESA-N 428.701 6.916 30 1 IKEF CC(C)=CCC[C@H](CCCC(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O)C(=O)O 2356794569 LGSSHPYCUIRWQC-HSZRJFAPSA-N 426.597 6.691 30 1 IKEF COc1ccc(C(=O)/C=C(\Nc2ccc(F)cc2)c2ccc(OC)cc2OC)c(OC)c1 199412063 JFQCHPJYWCZWOQ-JCMHNJIXSA-N 437.467 5.196 30 3 IKEF N#Cc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccccc3)CC2)c1 13475754 YSFKPULSVDIJEL-UHFFFAOYSA-N 438.575 5.699 30 1 IKEF Cc1ccccc1-c1cc([C@H](OCc2ccc(C(C)(C)C)cc2)c2cncn2C)ccc1C#N 28339414 WHFYZZVSYIZSOE-LJAQVGFWSA-N 449.598 6.871 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCc2ccccc2)C[C@@H](O)C[C@@H]1O 28869519 NQQDMBLLKMSZNB-OUTQBGCQSA-N 436.636 5.980 30 1 IKEF C=CCSc1nnc(-c2ccc(Nc3ccccc3-c3nnc(SCC=C)o3)cc2)o1 64503633 MVJFSLWMGGDILY-UHFFFAOYSA-N 449.561 6.086 30 1 IKEF CCCCCC(C)(C)OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575884 CQIXBWTXKFBTTG-SNVBAGLBSA-N 442.265 5.924 30 1 IKEF biogenic N#C[C@H](c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O)c1coc2ccccc12 73314929 LVGRLWVROPWLPG-FQEVSTJZSA-N 425.875 5.500 30 1 IKEF CCCCCCC/C=C\CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O 100296885 KGLBESMXVOAFCZ-ZZTMLHSSSA-N 432.733 9.952 30 1 IKEF CC[C@@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937173 XWLHFTUCQDCSTJ-AUFNXKAISA-N 444.700 6.175 30 1 IKEF endogenous,in-man CCCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169302362 XEEOFGDMYYXUMT-RUMOEUNOSA-N 425.613 5.012 30 1 IKEF CCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCC 169622655 PMJTWNHPLSSZJB-HKBQPEDESA-N 436.853 12.195 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299856479 IXEGEVUPUZEKCO-BIPUANEUSA-N 438.696 7.412 30 1 IKEF CCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccc(OC)cc2)cc1C(=O)O 473166197 DSZRQGYRJZTMIO-UHFFFAOYSA-N 447.597 5.281 30 1 IKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587090018 HUZXXXSMFVOSIR-UHFFFAOYSA-N 428.254 6.280 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)c(C(F)(F)F)c2)N1 587710467 GLUVCWDBEKCPDY-YPMLDQLKSA-N 445.229 5.438 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(C(F)(F)F)cc2)N1 587717411 WYZXXRJDQJDNCF-ZMZPIMSZSA-N 427.239 5.298 30 1 IKEF CCCCCCCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587794660 PIBKDJSLGABBLQ-XDHUDOTRSA-N 448.420 6.735 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccnc(Cl)c2[nH]1 587959643 MWJQLRJBQTXGRH-MDZDMXLPSA-N 446.123 9.362 30 1 IKEF CC1(C)OB(c2ccc(F)cc2[C@@]2(C)NCCc3cccc(-c4ccccc4)c32)OC1(C)C 962670167 QNNAHYRKXONEMA-MUUNZHRXSA-N 443.371 5.201 30 1 IKEF CC1(C)C[C@H]2[C@H](C=C([C@@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)[C@]3(C=O)C[C@]23C)C1 962700160 FVSLRDDKDLEFMA-MVUGYZIASA-N 439.640 5.818 30 1 IKEF C=C(c1ccccc1)[C@@]12CC[C@@H](NC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc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c1c(CCCC(=O)O)cccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)ncn1 84706423 KYDONPSCDWUGQM-UHFFFAOYSA-N 429.520 5.439 30 1 IKEF CCCCCCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103279375 OEHWLSITCWQOTO-VWLOTQADSA-N 427.579 7.946 30 1 IKEF COc1ccc(CO/C(O)=C2/C(C)=NC3=C(C(=O)CCC3)[C@H]2c2cccc(Cl)c2)cc1 103634757 WPTJYRZRANQNMU-IDSLFWRKSA-N 437.923 5.900 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937465 XHOGEOQSRLNKKB-JPHFESLRSA-N 442.728 6.997 30 1 IKEF endogenous,in-man CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 204368447 BFTLGLGNLAVSON-KDRSBCJSSA-N 444.704 5.943 30 1 IKEF C=C1CC/C=C(/CO[C@@H]2CCC(=C)[C@H]3CC(C)(C)[C@@H]3CC(=O)C2=C)CC[C@@H]2[C@@H]1CC2(C)C 238756813 QNWUKAPRXIAXCS-PWAKNJTDSA-N 436.680 7.618 30 1 IKEF CC(C)=CCC[C@@]1([C@H]2CC[C@@]3(C)[C@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1 255271099 UCFIUXHMKSHBDD-MYTCPBQSSA-N 440.712 7.302 30 1 IKEF C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C)CC 255282958 YBPSUBLFUVQASO-GBRBVOLNSA-N 444.700 5.887 30 1 IKEF C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256456165 RTLYBAROICXXTM-RZQWQVRWSA-N 442.772 8.661 30 1 IKEF endogenous,in-man CC(C)(C)c1cnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587882226 PYDIEDUKYOVMQA-UHFFFAOYSA-N 441.358 5.656 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(Br)cc2N)c(N)c1 587902265 PBYREKCZJGCHLK-UHFFFAOYSA-N 427.729 5.342 30 1 IKEF COc1ccc2c(c1)[C@@](CC#N)(c1ccccc1Oc1ccc(Cl)cc1)N(C(C)C)CC2 962087499 FJFVZTZQOIXOSQ-HHHXNRCGSA-N 446.978 6.565 30 1 IKEF CC(C)(C)[C@]1([C@H](C#N)C(=S)Nc2ccccc2)NCCc2cc(-c3ccccc3)ccc21 962667369 LNUNRJPBIAOZFH-NAKRPHOHSA-N 439.628 6.320 30 1 IKEF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@@]3(C)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)[C@@H]2C1 963190957 GKEYLYKMQCMBRM-MPJNBTJWSA-N 443.591 5.138 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(Br)cc(C=O)c1 963204597 MISQKYAFXZQUTK-ZEQRLZLVSA-N 431.333 5.474 30 1 IKEF C[C@@](O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857578198 OPIOQEFQCCOQGB-QGZVFWFLSA-N 448.388 5.078 30 1 IKEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](c2nccs2)C2=C(CCCC2=O)N1 1857608476 AYFSVKCQXIPNBT-GOSISDBHSA-N 434.348 5.057 30 1 IKEF C=C1[C@H]2CCC3=C(CC[C@]4(C)[C@H]3C(=O)C[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)[C@@]2(C)CC[C@H]1O 2356419437 SRPXWUUCXMMCIM-HBAFWEJUSA-N 440.712 7.514 30 1 IKEF CC(C)[C@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356574478 ATPZIPUWPLGOBN-UWQKIKKFSA-N 438.696 7.412 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606753 CTSXUIWIOTUWDC-VUTGWWEUSA-N 442.728 6.996 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 5962459 XAJQLFZWCOBXMJ-VJENCBHGSA-N 432.689 5.578 30 1 IKEF COc1ccc([C@@](C#N)(CC#CCN(C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC 13556978 ZJKRKHWGVUOOGZ-PMJNAIGOSA-N 448.651 5.663 30 1 IKEF C=CC(C)(C)c1cc([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(OC)cc1O 15121004 YIMXACQKSLBLPF-HSZRJFAPSA-N 438.520 5.491 30 1 IKEF biogenic C=CCN1[C@H]2CC[C@@H]1CC(N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2 28262806 CGHIKABGTLSZGS-MAOIWGCQSA-N 447.623 5.497 30 1 IKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccccc1Cl)C=CC2=O 28568104 ULHNDUDLBYHEPP-KBIYZBTBSA-N 442.939 5.389 30 1 IKEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CCCCC3)cc2Cl)s1 28821911 AGCXZCRKZJDUMK-OAHLLOKOSA-N 432.973 5.424 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@@]4(F)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 28826380 VJJYWDCQJZRPAN-XJGQKTCCSA-N 433.652 7.209 30 1 IKEF C=C(C)[C@H](CO)C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C 33829734 OMSQHPKNHFHAKB-IYHKIIJYSA-N 426.729 9.433 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](O)COCCC[N+](C)(C)C 43322312 GVKQIFSKFURTGJ-MHZLTWQESA-N 444.765 6.738 30 1 IKEF CCCCCCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O 43409271 RNYOMPOCLSFFFK-UHFFFAOYSA-N 431.705 8.627 30 1 IKEF CCc1n([C@@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(F)cc1 95586035 ZKMXCKSKNSYCGZ-NDEPHWFRSA-N 439.510 5.744 30 1 IKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)CCC2CCCCC2)[C@]13C(=O)O 169373340 LQUKWTCDEQXJKA-AJWVITMCSA-N 442.640 5.632 30 1 IKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1c[nH]c2ccccc12 299819055 ABNSDEJRBWKPHO-SJCGHTSFSA-N 438.656 7.776 30 1 IKEF N#Cc1cn(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12 299861968 MGWKYNYHWPBCHJ-VWLOTQADSA-N 436.515 5.044 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@H]3COCCO3)[nH]c2cc1Br 586911154 WIOJYRDZAUKUDS-HNNXBMFYSA-N 425.367 5.023 30 1 IKEF CCCCCCCCCCC[C@@]1(c2ccc(O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587451170 PGHBEVMUTSTVCY-YWEHKCAJSA-N 436.592 6.965 30 1 IKEF N#C[C@H](c1ccccc1)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573271 YSGIMMWFEUZIIZ-WSOLHVCVSA-N 433.463 5.557 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(C(F)(F)F)c2)N1 587714677 WQQKVOXCAVPLDM-ADLMAVQZSA-N 427.239 5.298 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cccc(C#N)c3)c2O)N1 587732404 LLNPNHBHILTOJW-WHEQGISXSA-N 437.312 5.456 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C(=O)c2ccccc2Cl)c1O 587899506 DKBZVIFBTMNGBC-UHFFFAOYSA-N 431.702 5.992 30 1 IKEF Cc1cc([C@]2(CC#N)NCCc3c(Cl)cc(Cl)cc32)c(C)n1CCc1ccccc1 963103925 HAAJECKKOYXEGS-VWLOTQADSA-N 438.402 5.957 30 1 IKEF COc1cc(C)c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(OC)c1OC 963197977 UOOKIISITVBVSE-RCZVLFRGSA-N 428.532 5.233 30 1 IKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12C=CC(=Nc1ccc(N(C)C)cc1)c1ccccc12 963241547 MVUSNJYVEYYILD-SMSORMJASA-N 435.615 6.343 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@@H](C)CC 2356585753 AWNJVVRFWCINLP-SSNSHBTBSA-N 426.729 8.191 30 1 IKEF CC1(C)[C@H]2CC[C@@]1(C)[C@H](N=Cc1ccc([N+](=O)[O-])cc1)[C@H]2N=Cc1ccc([N+](=O)[O-])cc1 2356835787 AXCIBLMNRMNTNI-YCSHWKNNSA-N 434.496 5.234 30 1 IKEF C[C@H](COc1ccccc1C#N)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198904694 UWHFAAUUZJYICP-QHCPKHFHSA-N 440.587 5.221 30 3 IKEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4206945 VRPGGWCDGXEOAE-ISKFKSNPSA-N 429.907 5.129 30 1 IKEF O=C(Cn1c(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)nc2ccccc21)c1ccccc1 5596388 ONUIHJFMCZNDKZ-ACCUITESSA-N 435.310 6.122 30 1 IKEF CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC 43260224 WVWUFTOQKMCQMH-XMMPIXPASA-N 442.705 6.429 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCS[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O 169301400 HMALDKCAOQAUGJ-RBRXMJGFSA-N 430.695 5.585 30 1 IKEF O=C1Nc2cc(Cl)ccc2[C@H]1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721291 ZLMYEWLDAKLVTL-XLPMDEKGSA-N 443.978 6.183 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ncccc3C#N)cc2)N1 587772524 VSDUWTXZNAACSQ-ZSEKCTLFSA-N 438.300 5.271 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc3c(c2[nH]1)CCCC3 587965374 RQGQBJQOSSXYCT-JNMXALSRSA-N 446.679 7.378 30 1 IKEF Cc1ccc(C(=O)/C=C/c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 587966513 VJEBBVWCXIJLOB-VOTSOKGWSA-N 425.204 5.429 30 1 IKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1Cl 1772655750 CJUAKCMYUAXIOL-HXUWFJFHSA-N 445.828 5.461 30 1 IKEF N#Cc1ccc(/C=C/C(=O)N(CCCc2ccccc2)Cc2ccccc2[N+](=O)[O-])cc1 1911580019 XLGRCTDNYMULRS-WUKNDPDISA-N 425.488 5.141 30 1 IKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@]1(C)CC[C@@]13O[C@@]12CC[C@H]1[C@H](C)C(=O)CC[C@@]13C 2356315696 QXRLFOIWIZFYOW-RZCNYCQBSA-N 428.701 7.588 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356571914 JEJAPXKHRYXXIV-WWNHSUJSSA-N 428.701 6.916 30 1 IKEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(COCc4ccccc4)cc3)cc2)SC1=O 4617136 GLTHVXPXRDWKAW-MHZLTWQESA-N 430.569 6.477 30 1 IKEF C=C1[C@H]2[C@H](OC(=O)/C(C)=C\C)C(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 13337003 FBGUGCFBJJKKCK-ARYWQQIQSA-N 428.569 5.126 30 1 IKEF in-man C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)OC)C[C@@H](O)C[C@@H]1O 38791769 ICPMHSLBQQJIAE-JJWMBMNSSA-N 430.673 6.359 30 1 IKEF CCCCCCCCCCCCCCCCCCN[C@@H]1CCc2c(cccc2OC)C1 42923452 ZDYZYBJCZJDFKS-HHHXNRCGSA-N 429.733 8.404 30 1 IKEF C[C@H]1[C@@H](C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 71295489 UISXVQNCBCKQHL-PPGQKZPJSA-N 440.624 5.105 30 1 IKEF in-vitro CCCCCC/C=C\CCCCCCCCCC1=C(CN(C)C)C(=O)C=C(OC)C1=O 73391204 GOYPCFXKNLZSHX-KHPPLWFESA-N 431.661 6.564 30 1 IKEF C=C1CC[C@@]2(C(C)=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 95486199 COZIVVOWIJOTOP-BAODWMKVSA-N 432.604 6.732 30 1 IKEF biogenic,in-vitro N#Cc1ccc(OCCCN2CCC([C@](O)(c3cccc(F)c3)C3CCCC3)CC2)cc1 103256768 FTSMDZBUBLYVKI-MHZLTWQESA-N 436.571 5.256 30 1 IKEF COc1ccc([C@@H]2O[C@@H](c3ccc(OC)cc3)[C@@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1 169298429 PSFMSGUIRQXJBO-SEHWEYEPSA-N 445.559 6.361 30 1 IKEF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O 256450445 PCIZFQVDNDHRPP-JPTNYQNTSA-N 428.657 5.657 30 1 IKEF endogenous,in-man FC(F)(F)Sc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587109230 CUYHIPPFYAWUQD-UHFFFAOYSA-N 444.322 6.803 30 1 IKEF C[C@H](c1nc2ccc(OC(F)(F)F)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128516 BEDPTRXEUMQWQG-RXMQYKEDSA-N 430.711 5.796 30 1 IKEF Cc1ccc(-c2ccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(Cl)c2)cc1F 587144768 DYTHVICFWPGQQR-UHFFFAOYSA-N 429.804 6.888 30 1 IKEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)(c1c(N)sc3c1CCC3)CC2=O 587493357 FGLCKHSCYBLYFP-SANMLTNESA-N 444.556 5.258 30 1 IKEF CCN(CCC#N)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587742197 QKCYTLHEPGXBPK-QRQCRPRQSA-N 430.365 5.260 30 1 IKEF CCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817987 FVWGNFBLDLUNPN-MBSDFSHPSA-N 426.458 7.865 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2 587908189 VPVLLAFUBSUWTC-UHFFFAOYSA-N 431.919 5.443 30 1 IKEF CC#CCCCCCCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587957206 SSBNYTUXOPQUQD-UHFFFAOYSA-N 439.397 6.811 30 1 IKEF COc1cccc(/C=C2\CCC/C(=C\c3ccc(-c4ccc(F)cc4)cc3)C2=O)c1OC 653706719 OHMWTRWQXLTUTC-SKWBHROBSA-N 428.503 6.730 30 1 IKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(C)cc1 1857629689 GNNKETMECKTZQR-AREMUKBSSA-N 446.701 7.082 30 1 IKEF N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)cnc2[N+](=O)[O-])cc1 1857757115 LHLIUUIUMKMQBH-UHFFFAOYSA-N 435.654 6.358 30 1 IKEF C=C(C)[C@@H](O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356422540 PBSKXBAFBYXXSM-WVBHUWFCSA-N 428.701 6.750 30 1 IKEF CCn1ccc(N[C@@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)n1 12339904 VZRWWNZXMXCEFT-SFHVURJKSA-N 430.533 5.796 30 1 IKEF N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(C3CCCCC3)ccc2O)[nH]c1=O 28821541 NJHITNNANZJYHI-UHFFFAOYSA-N 439.342 6.641 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(C#N)c2ccccc12)C(F)(F)F 28862549 UGJGTPGLSLQCPP-DEOSSOPVSA-N 445.456 6.063 30 1 IKEF CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC)[C@H]1c1ccccc1[N+](=O)[O-] 43815680 ZEJVJQHSHBACMW-NRFANRHFSA-N 445.516 5.314 30 1 IKEF OC(/C=C\c1ccc(-c2nc3ccccc3[nH]2)cc1)=N/C1CCN(Cc2ccccc2)CC1 51024011 WJXSKSNFAKNRSQ-QINSGFPZSA-N 436.559 5.864 30 1 IKEF CCc1c(CCCC(=O)O)cccc1-c1nccc(-c2ccc(OC(C)C)c(C#N)c2)n1 84729870 KYMKAPJZRWUNEN-UHFFFAOYSA-N 429.520 5.439 30 1 IKEF COC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CCC=C(C)C 85885504 XYXUNDXHISWCCO-ROGVFRQDSA-N 438.608 6.700 30 1 IKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)CC[C@H]1C 95912134 VLFUANNVMXKBPF-HGBZRQGGSA-N 440.712 7.204 30 1 IKEF biogenic,in-vitro C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@]1(C)C(=C[C@@H]3O)C[C@@H](O)C[C@@H]1O)C(C)C 135909051 KDTMNQWFWNQPNO-DAPAWIMNSA-N 428.657 5.272 30 1 IKEF CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24O3 194901528 WFEVLBCTRWFQCC-RLJWNRNLSA-N 448.688 7.535 30 1 IKEF C=C[C@@H](OCOCC[Si](C)(C)C)[C@@H](CC)O[C@H](CCCOC(=O)C(C)(C)C)OC 195478175 UYGOGFNAGUHIQD-VAMGGRTRSA-N 432.674 5.007 30 1 IKEF CC[C@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 256443530 MEWYFWRPPPAWSI-YRWPTSQXSA-N 426.685 7.124 30 1 IKEF endogenous,in-man Cc1cc(Cl)cc2c(C(=O)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)[nH]c12 587624239 HJOLQHRMALZZCE-UHFFFAOYSA-N 429.641 6.164 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc(Cl)c(Cl)c2)N1 587692956 IKBPHBOMELKGRT-ZMDDKVTMSA-N 431.132 5.453 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2sccc2-n2cccc2)N1 587845465 REOFBRRZTUDORA-RBZFPXEDSA-N 430.346 5.132 30 1 IKEF CC(C)(C)c1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1C=O 587886917 VHKIZMIXVGIZJV-UHFFFAOYSA-N 441.358 5.295 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C(=O)C(Cl)(Cl)Cl)cc2c1 587907805 VGLNWQJUEFIVAS-UHFFFAOYSA-N 427.114 5.783 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cncc([N+](=O)[O-])c2[nH]1 587965802 YKCLGCVYRWZIDC-NGWHNRPRSA-N 438.572 5.803 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1coc(-c2ccc3c(c2)OCO3)n1 963197800 SYFBHHJAGKNFTP-ZEQKJWHPSA-N 435.483 5.283 30 1 IKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356337930 IEUYPKKOHSWZRJ-ACDPPKJRSA-N 438.740 8.335 30 1 IKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@@H](C(=O)O)[C@@H](C)O)C1 2356377951 QPZGZYYCTJEEJI-GDFOLFDLSA-N 428.657 7.040 30 1 IKEF C=C1CCC=C(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)C(=O)[C@@H](OC(=O)C(C)=CC)[C@@H]21 2356479964 KHODMBPNDVATHO-LETKMAACSA-N 430.585 5.158 30 1 IKEF CC1=C[C@@H]2C=CC[C@H](C)CCCCC=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc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c1ccc(OCc2nc3ccccc3n2C)cc1)C1CCCCC1)C(=O)O 13557867 IUJPEULHUBJJEE-VNSNFZHPSA-N 435.524 5.251 30 1 IKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C#N)cc1Cl)C(F)(F)F 28862544 AAJNWJFLYOFHIB-HXUWFJFHSA-N 429.841 5.563 30 1 IKEF CCCCCCCCCCCCCCn1cc[n+](C2c3ccccc3-c3ccccc32)c1 72112527 JEWJTBIMHNBWNN-UHFFFAOYSA-N 429.672 8.095 30 1 IKEF Cc1cc(C)c(-c2nc3c([nH]2)CCCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 98185412 BOXYDTZKRDBVNM-UHFFFAOYSA-N 438.575 5.464 30 1 IKEF Clc1cccc(Cl)c1/C=N/[C@H]1CCCC[C@H]1/N=C/c1c(Cl)cccc1Cl 103175952 GWVMFOHLFMAOMJ-FEEJFLAOSA-N 428.190 7.149 30 1 IKEF CCCCCCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(=O)CCCCC 238738301 HCCNZKPZPAYZGJ-QHCPKHFHSA-N 442.637 6.286 30 1 IKEF N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626245 RXALMBALHKHINA-UHFFFAOYSA-N 438.249 6.643 30 1 IKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1nn(COc2ccccc2F)cc1Cl 587944616 DGYXLYXWITYTOC-UHFFFAOYSA-N 439.874 5.440 30 1 IKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc3ncccc3c2[nH]1 587964549 CBPCVOARVGASQB-WNAGBHEXSA-N 443.635 7.048 30 1 IKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587965650 VEFHPNSLIOJEBM-BQJBOWAXSA-N 448.611 6.081 30 1 IKEF CC(C)(C)C(=O)C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)NCCc2cc(Cl)ccc21 963390044 FJFNJYPVFQRHAI-OAHLLOKOSA-N 433.795 5.519 30 1 IKEF N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4F)cc3F)n2)cc1 1857582016 WGXMVKYOWJDOOL-UHFFFAOYSA-N 425.398 5.701 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356520281 HDXVMNXZJASMLL-NUBPYEHHSA-N 440.712 8.126 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O 2356558379 XYUCSHDLMDWJNB-DGNGZQLXSA-N 428.657 5.849 30 1 IKEF CCOc1ccc2c(c1)C(/C(C(Cl)=C(Cl)Cl)=[N+](/[O-])OC(=O)c1ccccc1)=N2 1659358 UECAWGNWMDRTKD-ULJHMMPZSA-N 439.682 5.128 30 1 IKEF C/C(=N\O[C@@H](CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 13557781 KEUZJHZRVMCVIT-QICHVEDASA-N 446.547 6.302 30 1 IKEF C#CCN1CC[C@@H]2[C@H](C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 34778455 CXODDMPTSZWDLX-WDJPJFJCSA-N 435.583 5.867 30 1 IKEF Cc1ccc(S[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 95594192 LOHBSYDRRCTVLD-DEOSSOPVSA-N 431.469 5.628 30 1 IKEF CC1=CC(=O)C(C)=C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C1=O 100823525 ITLZIXCIULJMPV-RZIGYZOXSA-N 432.689 7.371 30 1 IKEF endogenous,in-man O=C(c1ccccc1)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910641 SBSKHNXENVHQDP-AREMUKBSSA-N 430.548 5.443 30 1 IKEF CCCCCCCCOc1cc2nc(C[C@@H]3COCCO3)[nH]c2cc1Br 586911160 WIOJYRDZAUKUDS-OAHLLOKOSA-N 425.367 5.023 30 1 IKEF C#CCN(Cc1nc2cccc(F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191183 RHZZNGRQUNVIRE-UHFFFAOYSA-N 425.463 5.086 30 1 IKEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621432 FKJXTTMYBAHZCZ-UHFFFAOYSA-N 446.120 5.299 30 1 IKEF CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@@H](C)C[C@H](C)CC 606564668 RVBWYXOYAQXSNX-OZNIXHKMSA-N 438.781 9.890 30 1 IKEF biogenic N#Cc1cccc(COc2ccc(-c3onc(C(=O)O)c3-c3ccc(Cl)cc3)cc2)c1 653724720 BMRXOFBEQHIIJY-UHFFFAOYSA-N 430.847 5.811 30 1 IKEF COc1ccc2c(c1)[C@@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)N(C(C)C)CC2 962085798 AOVVULZBMFNWGX-VWLOTQADSA-N 437.008 6.035 30 1 IKEF C[C@@H](C=CCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)O 2356395126 MLUDBINEPIWYFN-WNYYVXIPSA-N 426.597 5.329 30 1 IKEF CC1(C)O[C@@H]1C(=O)C=C[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356583703 DUEPOPBOMAZDCG-YUDMGDBDSA-N 438.652 6.463 30 1 IKEF COC(=O)CCCC(=O)/C(=N\c1c(Cl)cccc1Cl)NNc1ccc(Cl)cc1 5834865 ZNGKMCKMPJSQCC-UHFFFAOYSA-N 442.730 5.206 30 1 IKEF C[C@H](NC(=O)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1cc2ccccc2o1 28367858 WBBZGAPYWDCTBD-HNNXBMFYSA-N 442.450 5.579 30 1 IKEF N#CC1(c2ccccc2F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 28818988 BNJMGZZJFFELEK-UHFFFAOYSA-N 434.437 5.175 30 1 IKEF CCO[P@@]1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21 49053629 ZVGSHYMTGRDHJU-WJOKGBTCSA-N 448.886 6.708 30 1 IKEF Cc1ccc([C@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 72171964 GYTDNAPSBMETBY-FCHUYYIVSA-N 425.440 5.325 30 1 IKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCC[C@H](O)CCCCC 86046338 CCWIJOSUZUGYSX-WDYNHAJCSA-N 440.797 9.501 30 1 IKEF biogenic CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)CC2CCCCC2)[C@]13C(=O)O 195348013 FUOMMLDFENOIIL-VIQPDORMSA-N 426.597 5.451 30 1 IKEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 238778760 LJBIXHWCFRRBCN-WNPJWRSESA-N 442.728 7.306 30 1 IKEF C=C[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587678283 JAXHTLRRNAUWNN-ADLMAVQZSA-N 425.139 5.315 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587733740 PMHLLGDDUPLLQJ-DMZKTXOQSA-N 429.333 5.046 30 1 IKEF COc1ccc2c(c1)[C@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)N(C(C)C)CC2 962086027 CBABTBVVZHYVJB-RUZDIDTESA-N 434.971 5.482 30 1 IKEF COc1ccccc1-c1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc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c2ccccc2)[C@@H]1Sc1ccc(F)cc1 40391058 PCXNYWAVQSJHLB-WYMZAJEDSA-N 427.545 5.866 30 1 IKEF C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@@H]1CC(=C)[C@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@H]2O1 40394824 LDKXFFLNFSVXJW-XSPPCYKZSA-N 432.601 5.382 30 1 IKEF N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4ccco4)cc3Cl)CC2)cc1 45194711 MOQJEOPNSJAIES-UHFFFAOYSA-N 435.911 5.100 30 1 IKEF CCCCCCCN1CC[C@@H](CC[C@H](O)c2ccnc3ccc(OC)cc23)[C@@H](CC)C1 49605641 GCXXQAWDVDJDTD-XXAUWVGASA-N 426.645 6.376 30 1 IKEF investigational CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CCC[C@H](C=O)[C@@]5(C)CC[C@H]4[C@@]3(C)CC[C@]12C 59779624 VDIGOFTXNYKMHY-DPRPYCKJSA-N 426.729 8.313 30 1 IKEF N#Cc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3NC(=O)c3ccco3)cc2)cc1 71294436 UQHSUMNDQLSOGW-BQYQJAHWSA-N 433.467 5.826 30 1 IKEF C[C@H]1CCc2ccc(-c3cccc(C(=O)O)n3)cc2/C1=N\Nc1nc2ccccc2s1 96272596 QIZVFELSJBFSNU-NKUUCSOGSA-N 428.517 5.455 30 1 IKEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H]1SCCS[C@@H]1CC3)CC2 101103228 DDGNZGCNNSGECT-ZDDFAFCGSA-N 440.634 5.258 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255224253 KWNDBOQDSHKSCT-GEWJJWOZSA-N 438.696 6.980 30 1 IKEF CC(=O)N=C1C=CC(=C2SC(=Nc3cccc4ccccc34)NN2c2ccccc2)C=C1 377830308 LHPLBCHKTXKFBU-UHFFFAOYSA-N 436.540 5.910 30 1 IKEF Cc1ccc(-n2ccnc2SCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(C)c1 586966118 GIPKIVDGQRRDDF-UHFFFAOYSA-N 427.455 5.548 30 1 IKEF N#CC[C@@]1(c2ccc(N3CCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342957 IEMLHWQJZASNLY-BDYUSTAISA-N 442.490 5.300 30 1 IKEF C[C@@]1(c2ccc(-c3cccc(C#N)c3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569551 GOAHGQCGGGCCPF-LSYYVWMOSA-N 433.463 5.808 30 1 IKEF CCCCCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597859 SFBUSUPDAGLRAH-IGKIAQTJSA-N 432.516 6.444 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1Cl 963197214 YQTRTYYFKMIFJD-NZQKXSOJSA-N 438.314 6.114 30 1 IKEF CCC[C@@H](C)CC[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@@]21C 2356340157 IPVJPIGLDCVUIQ-OLYWWELNSA-N 442.728 7.738 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356478659 MEWYFWRPPPAWSI-UFCCLWMDSA-N 426.685 7.124 30 1 IKEF C=C(C)[C@@H]1C[C@]2(C)[C@H](CC[C@H](OC(=O)C=CC=C(C)C=CCCCCC)[C@H]2C)C(=O)[C@@H]1O 2356599609 GRKMYOFGMGYHPG-NCQKKVBLSA-N 442.640 6.116 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40847322 SIFTVNOXGZJUMA-FTOFJUPPSA-N 426.685 7.729 30 1 IKEF C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)c[nH]1 58568848 NCHIBUNXTRMMQJ-IMJUUJEHSA-N 449.679 7.207 30 1 IKEF Cc1cc(C)cc(CN/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)c1 72186269 NAHVPBXQMTYXFZ-UHFFFAOYSA-N 437.499 6.316 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O 85636633 QGQMCLKYJMHDEZ-UHFFFAOYSA-N 448.688 8.604 30 1 IKEF biogenic CCCCCCCCCCCCCCCOC(=O)CCCC[C@H](O)CCCCCC 85845729 AUOBNIIEXDWMMH-AREMUKBSSA-N 426.726 8.513 30 1 IKEF biogenic COC1=C(C(=O)c2ccccc2)C(=O)[C@@]2(CC=C(C)C)C[C@H](C#N)C[C@@]1(CC=C(C)C)C2=O 102811712 ZSYVZVPIQZNCLP-KSCXJQRSSA-N 445.559 5.541 30 1 IKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccc(F)cc2)N[C@H]1c1ccc(F)cc1 103173853 ZSKMKAHFXPTEBP-URUDTJDRSA-N 448.542 6.454 30 1 IKEF Cc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1 169312299 WGPZWNMWOXJNSP-UHFFFAOYSA-N 449.992 5.975 30 1 IKEF O=C1CC2(CCCCC2)CC2=C1[C@H](C1C(=O)CC3(CCCCC3)CC1=O)c1ccccc1O2 169720949 QVBJQWNZNQFOCB-VWLOTQADSA-N 446.587 6.229 30 1 IKEF CCCCCCCC/C=C/CCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12 197927436 PLBRTTUILORDMU-ZHACJKMWSA-N 433.680 9.525 30 1 IKEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)c1cccc(Cl)c1 587070403 GVCIONQPPSQBIS-MRXNPFEDSA-N 431.323 5.550 30 1 IKEF CCCCCCC/C=C\C[C@@H](O)CCCCCCC(=O)n1nc(O)c2ccccc2c1=O 1857635502 NZHJBQFWCPXPGQ-ZRKSWWEUSA-N 442.600 5.751 30 1 IKEF C[C@H](C=CCC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)O 2356395123 MLUDBINEPIWYFN-FKAVKXSWSA-N 426.597 5.329 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6CC[C@@H](CCO)[C@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356725802 UJRANROAICYYSX-HNOSBVFUSA-N 449.723 7.105 30 1 IKEF CCN(CC)CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 3802089 KLTHQPVZUWOUSF-UHFFFAOYSA-N 439.690 5.614 30 1 IKEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1 28392472 QBRPDAWKEDPGHC-UHFFFAOYSA-N 439.906 5.107 30 1 IKEF CC(C)(Cc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242614 JGIUOLFFELZEED-GOJHODMESA-N 434.536 5.063 30 1 IKEF CCCCCCCCOc1ccc2c3ccnc(C)c3n(CCCc3ccccc3)c2c1 49808130 PLLSXPLBIRKYSA-UHFFFAOYSA-N 428.620 7.870 30 1 IKEF O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccc(I)c1 84653612 ZYJSIMSNRQGUOP-OUKQBFOZSA-N 440.280 5.766 30 1 IKEF Cc1cccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)c1 95597219 IRNJHPZGLPFAHN-XMMPIXPASA-N 431.469 5.628 30 1 IKEF CCCNC(=O)COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)c2ccccc2)cc1 103274864 LIQWAUKCZJWEHD-XIEYBQDHSA-N 429.516 5.024 30 1 IKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc(C(F)(F)F)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 169302509 FJRIJJRUPWFXDC-UCDGZMOCSA-N 449.557 6.844 30 1 IKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2sccc2c2ccsc12 169336950 DQCQALTWTYMBGU-DEOSSOPVSA-N 445.738 8.392 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255258757 PFRGGOIBYLYVKM-KZXAWPLASA-N 440.712 7.204 30 1 IKEF C=C[C@H]1CC[C@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255264457 SGSTXIYMJKMVRG-YEHSVWRKSA-N 442.728 6.997 30 1 IKEF CCCCCCCCCCCCCc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099387 GYTVJWDVDUYEAG-UHFFFAOYSA-N 441.659 8.917 30 1 IKEF CCCCCCCC(=O)NCCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587228269 LRLCVCMVNCPDPX-UHFFFAOYSA-N 448.327 5.754 30 1 IKEF Cc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341344 XAASDJYVSRCUSZ-PXJZQJOASA-N 449.481 6.014 30 1 IKEF N#Cc1ccc([C@]2(c3cccc(F)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587567405 ACALQFDSJQESON-SHQCIBLASA-N 437.426 5.308 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2c(OCc3ccccc3)c(C(F)(F)F)[nH]c2c1 587626417 UJDBDVLEUHDETF-UHFFFAOYSA-N 427.266 6.803 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(/C=C\C(=O)c3ccccc3)o2)N1 587828596 OMLPOENICJYONA-IBSYBVSGSA-N 440.312 5.701 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1I 587917982 WWIYQQIRUBOTJQ-UHFFFAOYSA-N 436.598 5.372 30 1 IKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943673 MYWCWQJQBKVQGS-UHFFFAOYSA-N 447.260 5.533 30 1 IKEF C=C(C)[C@@H]1CC[C@@H]([C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]23C)C(=O)O1 2356660337 JXNZJVUTMDXVNJ-USIASSLASA-N 448.647 6.445 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6CC[C@@H](CCO)[C@@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356725804 UJRANROAICYYSX-OXYHHAALSA-N 449.723 7.105 30 1 IKEF COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2c(C)cc(Br)cn12 95605193 MFYWOGVRNBOVQN-UHFFFAOYSA-N 432.321 5.543 30 3 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 13542737 HUNLTIZKNQDZEI-UNOQHKPWSA-N 426.729 8.025 30 1 IKEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C 15195250 ZBGRMKZSJNJFTN-RDYFRTLMSA-N 426.729 9.816 30 1 IKEF Cc1ccccc1-c1cc([C@@H](OCc2cccc3cccnc23)c2cncn2C)ccc1C#N 28354359 UUHYTJOZNUHCNO-GDLZYMKVSA-N 444.538 6.122 30 1 IKEF 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N#Cc1ccc(Cn2cncc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1 28392657 KPRLSDQQGNENQJ-UHFFFAOYSA-N 439.906 5.107 30 1 IKEF COC(=O)/C(=C/c1c(-c2ccc(C#N)cc2)sc2ccccc12)NC(=O)c1ccccc1 28816808 NJMXZXFSUYZMOR-JCMHNJIXSA-N 438.508 5.384 30 1 IKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@H](F)[P@](=O)(O)O1 38147697 UGBUOUYFLYVPPG-LEWJYISDSA-N 436.545 7.061 30 1 IKEF O=C1CCCCCCCCCC[C@]2(CCCO1)N=N/C(=N/c1ccc(Cl)cc1)S2 103216773 NWVUTMRYYOEJHX-JDSGXEOOSA-N 436.021 7.461 30 1 IKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 104084982 BPUNZIAZSLZSGT-SUQOVUKSSA-N 443.590 5.510 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 169373527 AJBZENLMTKDAEK-RPKGGFRHSA-N 442.728 6.996 30 1 IKEF C[C@]12C=CC(=O)CC1=NC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)CC[C@@H]12 169714178 XIVXALPTVRINEY-QOFLHBTFSA-N 448.651 5.120 30 1 IKEF C=C(C)[C@H]1C[C@H]2[C@@](C)(CC[C@@H]3[C@@]2(C)CC[C@H]2[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1 255259381 PKGKOZOYXQMJNG-SVBVAXKDSA-N 426.729 8.025 30 1 IKEF N#Cc1ccc(-c2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1O 587568372 BZFIVXNIVCKDAB-RPLLCQBOSA-N 435.435 5.339 30 1 IKEF CCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccc(F)cc1 587625327 FPQSRIIVVDSSPW-UHFFFAOYSA-N 447.306 5.752 30 1 IKEF Cc1[nH]c2ccccc2c1[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 1772609110 MAUZANVZGIYTBC-QFIPXVFZSA-N 427.887 6.153 30 1 IKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 1857626814 FMNHMKJQPJAHCG-ACWXFAPUSA-N 446.716 5.966 30 1 IKEF CC1(C)[C@H](C=C(Cl)C(F)(F)F)[C@H]1[C@](C#N)(OC=O)c1cccc(Oc2ccccc2)c1 2356373398 ZDMGTJPVWLSUND-SYYKKAFVSA-N 449.856 6.328 30 1 IKEF CC(=O)C=CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356402000 WNTCMDLOMSFFPE-NCOAWFQFSA-N 426.685 6.958 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356481543 TXRLVQNUVQVFJG-JNXXLIIHSA-N 440.712 7.348 30 1 IKEF C=C(C)[C@@H]1C[C@]2(C)[C@H](CC[C@H](OC(=O)C=CC=C(C)C=CCCCCC)[C@H]2C)C(=O)[C@H]1O 2356599610 GRKMYOFGMGYHPG-PKELZUOGSA-N 442.640 6.116 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(CC)CC 2356732822 ZJKCEWNYXFSSJJ-SFKSELBPSA-N 440.756 8.725 30 1 IKEF N#Cc1cc(-c2ccccc2)c2ccc(OCc3cccc(C4(O)CCOCC4)c3)cc2c1 13759160 AEZYXJBLXSOKID-UHFFFAOYSA-N 435.523 5.955 30 1 IKEF CCCCCCCCCCc1ccc(C(SCCC(=O)O)SCCC(=O)O)cc1 36189933 HGZLAGRHTXBLSE-UHFFFAOYSA-N 440.671 6.784 30 1 IKEF CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCO)OCC 38143127 PSXVQPPQMCVXIE-RUZDIDTESA-N 432.779 6.675 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C2=CCO[C@H]12 40879075 NUZQEERURRSHHA-LXYJLSMTSA-N 440.668 6.279 30 1 IKEF COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 73240349 OVYLUJQZRHHDQS-MSXFZWOLSA-N 444.343 6.850 30 1 IKEF CCCCCCCCCCCCOc1cccc(O)c1[C@@H](O)CCc1ccc(O)cc1 84668871 PFWBRKSYKWRSAD-VWLOTQADSA-N 428.613 7.064 30 1 IKEF CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O 85999406 XEXGHDCZBILZDD-PFPZSTESSA-N 432.689 7.371 30 1 IKEF endogenous,in-man CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc(Br)cc32)C(=O)C1 100305827 HZCFFFPQAHFXBZ-IBGZPJMESA-N 445.353 5.143 30 1 IKEF CC(C)(C#N)C[C@H]1CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1 100418230 PZBZXZHGYMAIMC-QUZZAMIASA-N 436.518 5.560 30 1 IKEF CC1=C(C/C=C(\C)CC/C=C(\C)Cc2ccc3ccccc3c2)C(=O)c2ccccc2C1=O 474608411 LKNQENIQHPASGM-HOBHNMFISA-N 434.579 7.841 30 1 IKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587089379 CEXZGZOGUAELPA-OAHLLOKOSA-N 439.718 5.757 30 1 IKEF Fc1cc(Br)ccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587143033 TWNKWKYHCWWXHD-UHFFFAOYSA-N 427.117 6.169 30 1 IKEF CCCCCCCCCCCCCC[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587523315 HPMCXUPEYNOQEE-QCDSWUKFSA-N 438.696 8.771 30 1 IKEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC(C)C 587593988 JUNZZLGUGSJLGS-HOFKKMOUSA-N 446.499 5.619 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2c(Cl)cccc2Cl)N1 587697594 XADFMHQAPMFAKD-XTZNXHDOSA-N 428.132 5.586 30 1 IKEF Cc1ccc(C(=O)/C=C\c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1 587965542 BPUMRQIWSJULLQ-QXMHVHEDSA-N 447.332 6.109 30 1 IKEF CCCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCC(=O)O 1772657034 UXHBNRCORIEOPR-ZHBRIHKXSA-N 448.776 10.566 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12 2356339409 LBTUMRYFDFRELU-RBZGMMDKSA-N 439.552 6.020 30 1 IKEF CCCCCCCC[C@@H](CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)c1ccc2ccccc2c1 2356353168 JLHXEAWEIILMJB-IGKIAQTJSA-N 446.635 7.904 30 1 IKEF C=C[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356412522 SGSTXIYMJKMVRG-FNWNKVIGSA-N 442.728 6.997 30 1 IKEF C[C@H]1[C@H](C)CC[C@]2(O)CC[C@]3(C)[C@]4(C)CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4C[C@@H]4O[C@@]43[C@H]12 2356414664 MYJSQNXNKSUPEM-SOTHWHERSA-N 444.700 5.961 30 1 IKEF CC1=C[C@H](CNCc2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356825739 HFMJACJYWNPNED-ISJGIBHGSA-N 441.579 5.190 30 1 IKEF CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC[C@@H](O)CC(=O)O 2356865566 WCLKVRWECDXUNI-MUUNZHRXSA-N 446.587 6.309 30 1 IKEF Cc1cc(F)ccc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1 61907721 GGEHZPVOMPHDDY-UHFFFAOYSA-N 445.338 5.492 30 3 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 3978651 FVWJYYTZTCVBKE-BEWMBFKESA-N 442.728 6.997 30 1 IKEF CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O 14691495 OZNBGGKJHMIWEF-VRGCWMCJSA-N 426.597 6.244 30 1 IKEF Cc1cc(C)c(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(C)c1 68573755 QUQHIINKOWELRR-LLVKDONJSA-N 447.244 5.585 30 1 IKEF biogenic C=C(C)CN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl 72119793 OFIASSLJWCJYNI-UHFFFAOYSA-N 427.980 5.732 30 1 IKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C 73310694 HZAGBTLOMJUMPQ-UHFFFAOYSA-N 445.506 7.174 30 1 IKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82154749 XZRQQWJNPZUGPK-RBUKOAKNSA-N 431.584 5.411 30 1 IKEF CCCCCCCCCCCCCC[C@H](O)CC[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1 86037708 RDKSFIAFDUECDH-QORCZRPOSA-N 440.665 5.592 30 1 IKEF biogenic CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)CC2CCCCC2)[C@]13C(=O)O 102219392 FUOMMLDFENOIIL-DIUYGJBPSA-N 426.597 5.451 30 1 IKEF CCC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)cc1 103877675 CMVKMHPFBXAIKE-QFIPXVFZSA-N 427.500 5.514 30 1 IKEF CCCC[C@@H]1CC([C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 169342694 MKMXEOIBEFRGOU-LPSKPXORSA-N 427.585 5.246 30 1 IKEF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1nc2cc(C#N)ccc2n1C 169722390 VJKRKKNVGNOIMK-NHCUHLMSSA-N 435.318 5.427 30 1 IKEF Cc1[nH]c2ccccc2c1/C=N/Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1 473172836 YZFLAYDMGWXHSS-YSURURNPSA-N 434.908 5.806 30 1 IKEF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cccc(C#N)c3[nH]2)cc1OC 587056517 INIUMUXCYXOVRT-UHFFFAOYSA-N 432.867 5.024 30 1 IKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1 587118770 OTRBXMYCNDKJBR-UHFFFAOYSA-N 442.285 5.742 30 1 IKEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c(C)cc(Cl)cc12 587626217 DYUHRKAKVGCOOZ-NRFANRHFSA-N 447.019 5.787 30 1 IKEF O=C(c1ccccn1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626480 UXUUFIWGOOTCGD-UHFFFAOYSA-N 426.238 5.850 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)cc(Br)c1 587874590 CKEYOXKNLYNQJL-UHFFFAOYSA-N 445.571 5.314 30 1 IKEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(C)cc4)cc3O2)cc1 1857594992 XKHPXMBWYKXSRS-DHLKQENFSA-N 442.511 5.462 30 1 IKEF C=C(CC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356307200 PCNGQAGHUKXZHJ-IGLPOZGLSA-N 430.673 5.641 30 1 IKEF CC=C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C 2356331817 RTCKAOKDXNYXEH-SVTWOBQPSA-N 431.620 5.959 30 1 IKEF CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356760833 PJAPZIZSFGWFOQ-LJAQVGFWSA-N 446.675 8.083 30 1 IKEF C/C(=N\O[C@H](CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 13557782 KEUZJHZRVMCVIT-DYIFSOBNSA-N 446.547 6.302 30 1 IKEF CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26469417 CXOGVWIYGNWLIB-SWIIBHTDSA-N 436.434 5.239 30 1 IKEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OC/C=C/c3ccccc3)c21 26578534 NSYUPRSSAVHSEC-JXMROGBWSA-N 432.475 6.309 30 1 IKEF CC1(CCCCCC/N=C\N2CCC(C(c3ccccc3)c3ccccc3)CC2)OCCO1 28003335 REGDQFLMEUPLNG-KRUMMXJUSA-N 448.651 6.272 30 1 IKEF C=CCOc1cc(/C=C2\CC/C(=C\c3ccc(OC)c(OCC=C)c3)C2=O)ccc1OC 40403279 QNRWWQHNGZINJY-YHARCJFQSA-N 432.516 5.663 30 1 IKEF CCCCCCCN1CC[C@H](CC(=O)Nc2ccnc3ccc(OC)cc23)[C@H](CC)C1 49605698 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1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCn1c(=O)n(C)c2ncnc(N)c21 2356436094 ALKCILAUEYWKPP-KYTVRQNUSA-N 437.632 5.238 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356445022 RHKAFUVNSPSADM-TXVFEMEBSA-N 442.728 8.206 30 1 IKEF CCCCCCC=CCCC=CCCCCCCCCC=CCCC=CCCCC(=O)O 2356764379 CZLFNVDVXBWBGQ-UHFFFAOYSA-N 444.744 10.118 30 1 IKEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=CCCC)[C@H]2C)[C@H](OC(=O)C=CCCC)[C@H]1O 2356773995 OHYNSHVRFQDLLU-KGUGSDBBSA-N 446.628 5.532 30 1 IKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]4O 2356789339 DDSCNKRDWFXPSM-JKAGJAFGSA-N 442.684 5.737 30 1 IKEF N#Cc1ccc(Cn2ccc3ccc(-c4ccc5ccn(C(=O)C6CCC6)c5c4)cc32)cc1 200478220 ZBKZOLKXRAXXGL-UHFFFAOYSA-N 429.523 6.623 30 3 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 40165487 WWTBBRMTEFBUND-WKYRUEGDSA-N 428.701 7.348 30 1 IKEF in-vitro 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N#CC1(c2ccc(F)cc2)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587335979 PPVKSGBOTXRLNA-YXKBGSERSA-N 445.465 5.804 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2csc(C(=O)O)c2)cc1 587897482 FVDJPYGNTPKNRU-UHFFFAOYSA-N 444.339 5.131 30 1 IKEF COc1cc2c(cc1OC)[C@@]1(C=C(B3OC(C)(C)C(C)(C)O3)CC(C)(C)C1)N(C)[C@@H](C)C2 962560468 CDORLBMUPVRYLF-QLXKLKPCSA-N 441.421 5.153 30 1 IKEF Cc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc(C)c1Br 963190280 DVODDZXEMGETIR-NOZRDPDXSA-N 431.377 6.278 30 1 IKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356339437 MNWRKGZVAPTSBI-KKBQVMPJSA-N 426.685 7.268 30 1 IKEF CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)cc3)c2)CCCC1 2356564940 JJNQZAOVQUPWJL-UHFFFAOYSA-N 436.592 6.528 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356636463 JHEKJRHKKOZMEN-UUYXHORISA-N 444.700 5.720 30 1 IKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCC=C(C)C)CC[C@@H]32)C1 2356652544 HEXHXDYPINFMLB-GKMDBBAJSA-N 440.668 7.059 30 1 IKEF CCCCCCCC1=CC2=CC(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCc1ccccc1 8019572 UNPUUUHQFSIEDU-HHHXNRCGSA-N 435.564 5.073 30 3 IKEF C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1 13519679 VCDXTQIRGMIUCZ-UHFFFAOYSA-N 443.385 6.314 30 1 IKEF COc1ccc([S@@](=O)c2ccc([C@@H](C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1 26267972 UXBPYISKBNGZMG-MXBOTTGLSA-N 436.621 5.514 30 1 IKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(c2cc(-c4ccccc4)on2)[C@]13C(=O)O 28086444 BNXGXIUQUPEBMW-NOBOZHPNSA-N 445.559 5.518 30 1 IKEF COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)ccc1O 28135033 XYQFITIERQHMTM-WEVVVXLNSA-N 442.298 5.856 30 1 IKEF CCCCCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1 43705906 RZMYOCWBBSXLBP-UHFFFAOYSA-N 425.613 7.687 30 1 IKEF Oc1c(/N=N/C(S)=N/c2ccccc2F)c2ccccc2n1Cc1cccc(Cl)c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c1ccc2nc(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)[nH]c2c1 586882818 BIVSKDLFIRNKSZ-UHFFFAOYSA-N 439.474 6.773 30 1 IKEF C=CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587544759 NTRMJAIAXSOMNC-UGKGYDQZSA-N 443.282 5.967 30 1 IKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCCC2)([C@H](C#N)c2ccccc2)N1 587731692 JDTSCHXHAPUQGZ-NFHUAXAMSA-N 427.361 5.815 30 1 IKEF COc1ccc(C2=Cc3ccc([N+](=O)[O-])cc3[C@H](CC(C)=O)N2c2ccc(C#N)cc2)cc1 653795305 WHUORRGTDMBLHI-SANMLTNESA-N 439.471 5.514 30 1 IKEF COc1cccc(N)c1[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963207418 QFBJIIMNIDYEQF-ZJSXRUAMSA-N 437.465 5.206 30 1 IKEF CCOC(=O)Nc1oc2c(C#N)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1 1857653232 CISOAKGDPGZLKT-UHFFFAOYSA-N 446.822 5.355 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(O)C(C)(C)[C@@H](O)CC[C@@]43C)[C@H]12 2356330412 RKEHTALCLQYFCQ-BRIZAFGQSA-N 442.728 7.140 30 1 IKEF C=C(C)C(=O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356495872 IUKHRGYJJZRAQW-IADYSMEGSA-N 440.712 7.348 30 1 IKEF CC(C)(Cc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27761188 JGIUOLFFELZEED-OERFAEIGSA-N 434.536 5.063 30 1 IKEF CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(Br)ccc32)C(=O)C1 40877739 ANDZVEBUENPRDH-LJQANCHMSA-N 445.353 5.143 30 1 IKEF C=C1C[C@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 85547190 GSIPEHFNXVOOIA-DKXAKXCOSA-N 426.685 7.198 30 1 IKEF biogenic,in-vitro C=C[C@@](C)(/C=C/[C@H](C)CC/C=C(\C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CC[C@@H](C)C(=C)C 87530095 YIERDWVPDSIPLW-GWZLPBNVSA-N 438.784 10.809 30 1 IKEF in-vitro C=CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccc(N(C)C)cc1 100703377 DOUGOQQHAYASKW-SFHVURJKSA-N 436.581 5.376 30 1 IKEF CCCCCCCCCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O 103207754 PIXNJKRCEZTLNX-UHFFFAOYSA-N 441.656 7.419 30 1 IKEF CCCCCCCCCCCC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 139301019 JLXKKJFAGAEVGZ-JOCHJYFZSA-N 439.427 7.395 30 1 IKEF C#CCC1(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)CCCCC1 586879030 OEFAQKFAAIGZFZ-UHFFFAOYSA-N 427.957 5.242 30 1 IKEF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)c21 587030337 CZLYYRAMFMCUAQ-GFCCVEGCSA-N 426.467 6.412 30 1 IKEF Cc1cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2cc1F 587110813 COOCLYKDDNENFJ-UHFFFAOYSA-N 438.346 7.382 30 1 IKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c(F)c1F 587133755 BUFQBHIXMOEVOL-OWOJBTEDSA-N 428.666 5.981 30 1 IKEF N#CC[C@]1(c2ccc(Cl)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540775 BRRCRURYRWVQHV-DENIHFKCSA-N 426.255 5.470 30 1 IKEF C#CCOc1c(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587542275 IIFLKUZHNZAKQO-DENIHFKCSA-N 441.266 5.414 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#Cc3ccccc3)s2)N1 587847954 NCYCANKSSVHVHS-FPTDNZKUSA-N 426.354 5.673 30 1 IKEF C=CCOc1c(Br)cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cc1OC 963091765 ACXSLYJGUOQKKM-IIBYNOLFSA-N 432.333 5.272 30 1 IKEF COc1cccc(/C=C2\CCC/C(=C\c3ccc(O)c(Br)c3)C2=O)c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c1cccc(OC(=O)N(C)C)c1)N1CCCC1 49777118 BDDMBPBERVCBMH-MHZLTWQESA-N 444.704 7.975 30 1 IKEF CCCCCCCC[C@H](CC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)c1ccc2ccccc2c1 85510297 VBZRSXSHIUAXCU-BHQRLMAUSA-N 445.627 7.690 30 1 IKEF biogenic,in-vitro Cc1ccccc1-c1ccc(/C=C2\OC(O)=C(c3cc(Cl)cc(Cl)c3)C2=O)cc1C 101033219 YHYIXZONWWCTLO-YVNNLAQVSA-N 437.322 7.144 30 1 IKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c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endogenous,in-man CCCCCCCCCCCCCCCCN1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 367722010 RIEYMXYSURCKFW-XHLNEMQHSA-N 444.707 9.537 30 1 IKEF O=C(/C=C/c1cccnc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 473118825 LSUKMFGDLJXUHB-XCVCLJGOSA-N 433.316 5.085 30 1 IKEF N#Cc1cc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2cc1C(F)(F)F 587140460 BAXNLXMEDGGHRL-UHFFFAOYSA-N 445.416 6.691 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CN1CCSC1=N)c1ccccc1 963187776 JIHQQNWNOFNBEU-BDYUSTAISA-N 438.600 5.037 30 1 IKEF C[C@@]1(c2ccc(OCCCC(=O)O)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc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c1c(O)ncc(-c2ccc(O)cc2)c1O 2356801554 RPJCKWYUHRKRDB-QWKKIDIVSA-N 433.548 5.869 30 1 IKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCC2=C(C1)C(=O)C=C(C)C2=O 38148065 GSEJHFFGUYRNIV-QJGCUMMJSA-N 436.592 5.833 30 1 IKEF O[C@H](CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F 38154326 MWUFPTXKMXBXKB-OAHLLOKOSA-N 431.298 5.654 30 1 IKEF CCCCCC/C=C\CCC[C@H](CNC)[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 85505868 OOROVXULOZWVFP-OYSZWSPVSA-N 444.704 6.208 30 1 IKEF biogenic,in-vitro C[C@@H](c1ccc2oc3ccccc3c2c1)n1c[n+](CC(=O)c2ccccc2)c2ccccc21 96915724 AHAJYCOFYMYSJE-FQEVSTJZSA-N 431.515 6.320 30 1 IKEF C/C=C/C(=O)[C@H]1C(=O)O[C@]2(C)C(=O)C(Cl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endogenous,in-man C=CCSC(=S)NCc1cc2c3ccccc3n(C)c2c(-c2ccc(OC)cc2)n1 474609881 WQLIDAXMNCHLSL-UHFFFAOYSA-N 433.602 5.696 30 1 IKEF CCCc1c(O)ccc2c1O[C@](c1cccc(OC)c1)([C@H](CC#N)c1ccccc1)CC2=O 587471086 YQQLXRSAMOHDGW-UFHPHHKVSA-N 441.527 5.911 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(Cl)c(Cl)c2)N1 587692936 IJVYFZVVLOTNDJ-YPMLDQLKSA-N 428.132 5.586 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C(F)(F)F)c2)([C@H](F)C#N)N1 587710639 GTSVCPFYLARMNX-AQQIJUCISA-N 445.229 5.246 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)cc1Br 587893484 VNDLXPSDHWFQHW-UHFFFAOYSA-N 449.534 5.259 30 1 IKEF Cc1ccnc([C@]2(c3cccc(C)c3C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963190780 GCPYROOURCJIDU-SMCANUKXSA-N 443.594 6.422 30 1 IKEF CCCCCCCCC(=O)Nc1ccccc1[C@@]1(C)c2ccccc2C[C@@H](C)N1CCC 963241685 NHYSQUTVVLKIFA-RNWIMVQKSA-N 434.668 7.296 30 1 IKEF O=C(/C=C/c1ccccc1Br)c1ccc(NS(=O)(=O)c2ccccc2)cc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c1ccc(O)c(O)c1 2356583352 RLQBAGQABRADHE-UHFFFAOYSA-N 430.673 8.417 30 1 IKEF C=C1C=C2C=CC3=C4CC[C@H]([C@H](C=C[C@H](C)CCC)CC)[C@]4(CC)CC[C@@H]3[C@@]2(CC)CC1 2356743510 HOLXDQBNXFLQAX-UJBNQKJISA-N 432.736 9.761 30 1 IKEF C=C(C[C@@H](C)[C@H](C)C(C)C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356798288 PBQVTPLZCQBCFN-ZETOPVGSSA-N 428.701 6.916 30 1 IKEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)c1cccc2ccccc12 26401770 DJVGYSGUHKDBEY-IPBRJLMOSA-N 427.588 5.938 30 1 IKEF CC(C)=CC[C@H](OC(=O)c1cccc2ccccc12)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28770213 ZKUXIJOLDAMZEV-QHCPKHFHSA-N 442.467 5.138 30 1 IKEF COc1ccc(C(=O)C[n+]2ccn([C@H](c3ccccc3)c3cc4ccccc4o3)c2C)cc1 95588564 HURPRRIOGFBGTG-MUUNZHRXSA-N 437.519 5.359 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)NCc1cccc(OC)c1 96282622 FWPHMCBZOHPJSY-KHPPLWFESA-N 430.677 7.532 30 1 IKEF C=CCN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCC)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 101100939 HPSSRTPUHUQSTC-JLLPCOHGSA-N 441.518 5.041 30 1 IKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 101654787 RXXNCEAUEXFOIA-YCEXQVNISA-N 443.590 5.591 30 1 IKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](CC(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 118922668 GODXGULNSXIFDG-LSUIYRJYSA-N 442.684 7.298 30 1 IKEF CCCCCCCCCCCCC/C(NCCCN)=C1\C(=O)CN(CCCCCC)C1=O 169309167 INKHNDRPLHKSEY-LCUIJRPUSA-N 449.724 5.872 30 1 IKEF CCCCCCCCCC[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253991795 RIHLEMRMITXTAP-SSBJBUNYSA-N 429.733 7.997 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 255234574 MITHMFYJJFILDI-JVHUAAPISA-N 440.712 8.126 30 1 IKEF C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@]43C)[C@H]12 255249209 NVGWEOCSOMJZPE-TUMVGASISA-N 426.729 8.026 30 1 IKEF N#Cc1cc(Br)c2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2c1 587018109 UTNWSEUDBQEDQN-UHFFFAOYSA-N 447.321 5.612 30 1 IKEF N#Cc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587338968 QUXNGQFKBFMLPJ-IAPPQJPRSA-N 435.454 5.706 30 1 IKEF Cc1cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1F 587500307 BADJGEUUDWJLII-MHZLTWQESA-N 428.507 5.886 30 1 IKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587641646 NYGKMNACRGYLHM-ZETCQYMHSA-N 437.277 6.716 30 1 IKEF C=CCC[C@]1(/C=C/[C@@H]2C(C)=CCCC2(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813218 NIBUUPDTFDMBGD-KYQNRVCUSA-N 446.448 7.223 30 1 IKEF N#CCc1ccc([C@]2(C(Cl)(Cl)Cl)c3ccsc3CCN2Cc2ccco2)[nH]1 962707015 HIJWYNIICPBYIE-SFHVURJKSA-N 440.783 5.407 30 1 IKEF Cn1c(-c2ccccc2)c([C@@]2(CC#N)c3ccc(F)cc3C[C@@H]3CCCN32)c2ccccc21 963110138 MPVAFFOUJGTVMQ-MUAVYFROSA-N 435.546 6.162 30 1 IKEF C[C@@](O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857606099 ZRNPQQGGBOHPFT-QGZVFWFLSA-N 448.388 5.078 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CO)CO 2356284981 HXZFYDGMORCWCA-UHFFFAOYSA-N 440.709 7.261 30 1 IKEF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2O[C@]2(C)[C@]1(C)CC[C@H](C)[C@H]1C[C@H](c2ccoc2)OC1=O 2356594092 IQWVYHNJJAJYJE-HEBLOLJJSA-N 430.541 5.136 30 1 IKEF C=C1C[C@H](OC(=O)c2ccccc2)[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CCO 2356599599 GIQOHSBJFWWSAH-HDZOXNOCSA-N 440.580 5.404 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C=C[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356606261 IWGLWDOIIDBGDK-RYIHONRDSA-N 440.712 6.773 30 1 IKEF C#C[C@@H](O)C=CCCCCCCCC[C@H](C)CCCCCCCCCC=C[C@@H](O)C#C 2356746847 VAEFGKZDLREYOM-SSBOKUKZSA-N 428.701 7.355 30 1 IKEF C=C(C)[C@@H]1CC[C@@]23C=C(COC(=O)C4=CCC(=O)C=C4)[C@@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3 2356789471 DIVMYFAIDUSONN-OFYIMJEVSA-N 438.564 5.185 30 1 IKEF C=C/C(C)=C1\C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)O 26402832 HUKHRFOKRJDBAD-FAZIYULDSA-N 428.569 5.573 30 1 IKEF CC(C)(C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2 34323868 QOZZBCZFOZCNQK-HSZRJFAPSA-N 428.454 5.178 30 1 IKEF CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c([N+](=O)[O-])cccc21 38152098 PJHYVTSLOVQXAH-UHFFFAOYSA-N 426.517 5.019 30 1 IKEF CCCCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)OCc1ccccc1 43285575 LLHFBCVJQQDOSA-RUZDIDTESA-N 433.677 8.145 30 1 IKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2 45300214 RHDGWMARJHUFRF-JCYYIGJDSA-N 438.608 6.185 30 1 IKEF biogenic CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 66073856 UAVMTKVMODCUCM-SDNWHVSQSA-N 431.617 5.973 30 1 IKEF CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 85587770 MKMLAQLNFVFNRK-GDXZYDFFSA-N 442.728 7.738 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC 86046426 LAQLVMCXKLPRGG-UHFFFAOYSA-N 436.765 9.917 30 1 IKEF endogenous,in-man C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 118936903 QCGMIFBWAQSUQY-XKPFPKCJSA-N 426.729 8.025 30 1 IKEF endogenous,in-man C=C(CC)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137703255 STYBCRIYKHUQIP-XGWSJNJFSA-N 438.740 8.357 30 1 IKEF CC(=O)OC[C@@H](C)C1=C(O)C(=O)[C@@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)/C(C)=C/C[C@H]12 169290543 VRGWBRLULZUWAJ-TWMSORMTSA-N 444.612 5.757 30 1 IKEF CCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 169309447 BFTLGLGNLAVSON-ZCKMTBSDSA-N 444.704 5.943 30 1 IKEF CCCCCCCCc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587600291 ALCHRRDDXXJJKI-UHSQPCAPSA-N 444.571 7.172 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(O)ncnc2[nH]1 587960989 RACRWJWMIOZQTP-MDZDMXLPSA-N 428.665 7.809 30 1 IKEF COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12 963094221 BVLJAAHHOZODGT-KUHUBIRLSA-N 433.367 5.982 30 1 IKEF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)c4ccccc4CCN3[C@H](C#N)c3ccccc3)[C@@H]2C1 963190980 GKEYLYKMQCMBRM-YEKFPKFGSA-N 443.591 5.138 30 1 IKEF O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1cc2cc(Br)ccc2[nH]1 1772623115 POYGXMQSNNQQEZ-GQCTYLIASA-N 444.126 6.070 30 1 IKEF CC[C@@](O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356538848 SKWUTEXGCRQZDM-BLSCXROTSA-N 428.701 7.348 30 1 IKEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@](C)(OCCCC)NC1=O 2356567191 LWSFRBCBNLKKFV-CGADLXSWSA-N 427.629 5.602 30 1 IKEF CCCCCCC[C@@H](CCC[C@@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)cc1 2356584263 ZBVJAUGTYZFBQE-GMAHTHKFSA-N 426.601 6.531 30 1 IKEF CC(=O)C1=C2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@]3(C)CC[C@@]2(C)CC1=O 2356605452 HFYWMHYYAAQGEB-YKOSLDSTSA-N 440.668 6.281 30 1 IKEF CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356608540 REJPMTZFOIEIOY-GXPAHYEPSA-N 426.685 7.412 30 1 IKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)nc1 13489576 GTZYFRCYXBCPDJ-VWLOTQADSA-N 439.906 5.185 30 1 IKEF CCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1 36126984 MSQATXNWZSMZKT-ZIADKAODSA-N 446.656 7.800 30 1 IKEF CCCCCCCCn1cc(CC(=O)N2CCCCC2)c2cc(-c3cccc(C)c3)ccc21 64514012 LHHXEINPIYQRHP-UHFFFAOYSA-N 444.663 7.532 30 1 IKEF Cc1ccc(S/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1 64521221 SLDTWCZOQFRFSM-ZXVVBBHZSA-N 440.995 8.332 30 1 IKEF COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176562 AMVDJWNLJDFPBW-JOCHJYFZSA-N 433.529 5.549 30 1 IKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCC(F)(F)C(C)(C)O 195147136 LRNVEDCUBISUTC-NJXDYSJMSA-N 436.627 6.979 30 1 IKEF C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1c[nH]c2ccccc12 221430598 FVPRTPRXRXZWDJ-LSQMVHIFSA-N 449.436 7.336 30 1 IKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@]3(C)[C@@H]2C1 263636444 FXLVCCDIUNLGKU-DZVTYIBUSA-N 436.592 6.308 30 1 IKEF CN(C)c1ccc(N=Nc2ccc(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2)cc1 587196552 VNEHPHCJJFKOSC-UHFFFAOYSA-N 445.324 6.345 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587748745 YEQCMYJXCKQULR-WAIKUNEKSA-N 433.409 6.309 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(/C=C/C(=O)c3ccccc3)o2)N1 587828617 OMLPOENICJYONA-WSUOVXPNSA-N 440.312 5.701 30 1 IKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(OCc2ccccc2)cc1F 587915620 QQCSHPKWVQISOH-UHFFFAOYSA-N 445.715 6.229 30 1 IKEF CN1CCc2c(Br)cccc2[C@@]1(CCc1ccccc1)c1ccccc1C#N 963289473 NVCLGFVXCUCUNB-RUZDIDTESA-N 431.377 5.685 30 1 IKEF CCCCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc1 1857536973 BDFCSERWGNPASY-UHFFFAOYSA-N 434.628 6.551 30 1 IKEF C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(C)=O)Cc1ccccc1 1857650793 FJKQIIDZZAPLQB-VAWYXSNFSA-N 438.321 5.303 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)C(C)C 2356553911 HQKKQHYDWOSZCJ-QTJYLBTNSA-N 426.729 8.191 30 1 IKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H](O)CCC=C(C)CCC=C(C)CCC=C(C)C 2356595586 MUINNOMLJWUSBP-PMERELPUSA-N 426.729 9.576 30 1 IKEF C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1CCCC1(C)C 2356670578 TUBFXKZFEGFKBF-QJORNNBLSA-N 440.668 6.915 30 1 IKEF CCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)OC 2356708556 UIJDHRJLVVZXMM-UHFFFAOYSA-N 432.733 9.650 30 1 IKEF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5O[C@H]5C[C@]4(C)[C@H]3CC[C@@]21C 2356765350 MHAOMYNDINDLMT-VYXGTYOPSA-N 432.689 5.673 30 1 IKEF COc1ccc2c(c1)C1=NC(=O)N(N=C[C@H]3CC=C(CCC=C(C)C)C[C@@H]3C)C(=O)C1=N2 2356810145 AWVCFFWCLYVXSF-FUHWJXTLSA-N 432.524 5.237 30 1 IKEF CC1=C[C@H](C)[C@@H]2[C@H](C=C[C@H]3[C@H]2C(O)=C(Cl)C(=O)[C@@H](C)C(=O)O[C@@H](C)C=CC=C[C@H]3C)C1 2356850583 PRDYFVACIFYQON-ZQFPTXTCSA-N 444.999 5.915 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)SCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 3807639 NJVDMIXTJXQHKY-CHKZDQNGSA-N 434.686 5.410 30 1 IKEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 15107235 FBGUGCFBJJKKCK-NKUPXNHISA-N 428.569 5.126 30 1 IKEF endogenous,in-man CC(C)CC/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/CCC(C)C)cc3)o2)cc1 28755827 XANXQFFZHTUOKY-UHFFFAOYSA-N 444.623 6.116 30 1 IKEF O=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2cnncc21 28881406 VZQSGJKCRGYRHB-UHFFFAOYSA-N 445.352 5.959 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1c(Cl)cccc1Cl 40430323 LXMOZAGRDNRNQF-WNSKOXEYSA-N 442.342 5.528 30 1 IKEF N#Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)[C@H](Cn2ccnc2)C2CCCCC2)c1 62224291 TWNCSWWUQKUZOR-ATPPIACKSA-N 447.583 6.136 30 1 IKEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCCC 72112646 SEVRXEFEEPFZOQ-MQMAWFSISA-N 429.601 6.316 30 1 IKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 104007998 OKOGUFNBNLVFLN-HBFAPYFHSA-N 445.650 6.149 30 1 IKEF CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 118937332 IWNCBADONFSAAW-MBUGWJKNSA-N 428.701 7.204 30 1 IKEF endogenous,in-man C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1[C@@H](O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 144630365 TVYHTITYAHKAKA-AOCQSIBXSA-N 446.716 6.111 30 1 IKEF CC(=O)SC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 148907624 XBRPHSVIQICANS-UHFFFAOYSA-N 436.581 5.642 30 1 IKEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)/C=N/OC[C@@H](C)[C@@H](OCc1ccccc1)C(C)C 169334345 MWTCQRUHLHPMAV-PJNPSNBNSA-N 439.640 6.744 30 1 IKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C3=CC[C@@]4(C)CC[C@](C)(C=O)C[C@H]4[C@]3(C)CC[C@@H]12 238789002 FRJNLOYQCMSRFK-TZAAHGFTSA-N 438.696 7.556 30 1 IKEF CCOC(=O)C1=C(COC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 299860590 GUQPANPBFOTONB-XMMPIXPASA-N 445.559 5.147 30 1 IKEF Cc1ccc(-c2csc3ncnc(SCc4nc5cc(Cl)nc(C#N)c5[nH]4)c23)cc1 587037074 AMECLHUHAZEEQU-UHFFFAOYSA-N 448.964 5.755 30 1 IKEF N#CC[C@@]1(c2c[nH]c3cccc(Cl)c23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327941 IMQCINLVGSTTIM-NOZRDPDXSA-N 446.865 5.834 30 1 IKEF C=C(C)COCCNc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587574613 XXQVBDFKONYIHI-SHQCIBLASA-N 445.515 5.274 30 1 IKEF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587622100 XGIQKNSZGKQNPV-UHFFFAOYSA-N 446.120 5.131 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(Br)cc2c1 587887814 ASGMLVLBUOLQFI-UHFFFAOYSA-N 448.147 5.015 30 1 IKEF CCCCCCCC[C@@H](SCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857589324 WAQDJANBVNVVSJ-WRZMWMDSSA-N 434.602 6.175 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(CC)CC 2356459613 SMGIMHIHYQTCCH-TXVFEMEBSA-N 428.745 8.415 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCC=CCCC=CCCCC(=O)O 2356488377 KBICQESFAAFPAS-UHFFFAOYSA-N 446.760 10.342 30 1 IKEF COC(=O)C(=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O)CCC=C(C)C 2356546056 XYXUNDXHISWCCO-UHFFFAOYSA-N 438.608 6.700 30 1 IKEF FC(F)(F)Oc1ccc(N/C(S)=N/CCC2CCN(CC3CCCCC3)CC2)cc1 13734803 MLMSKACYSLRQME-UHFFFAOYSA-N 443.579 5.965 30 1 IKEF CCCCCCCCCCOS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 14261858 YRBVQXMIHCGKIB-UHFFFAOYSA-N 440.650 6.457 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@@H]1O 27103211 PSWKLSOBPNHZSY-ZBCLFYJUSA-N 430.673 5.951 30 1 IKEF CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@@]21C 140074975 HHOHGMGBNVADCJ-RXALKEQMSA-N 440.624 6.014 30 1 IKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(Cc4ccc(OC)cc4)Cc4ccco4)[C@@H]3C[C@@H]12 504491851 ACEUHIHDDORUHP-JTUVPFNSSA-N 449.591 5.605 30 1 IKEF biogenic CCCCCCCCCCCCCCCCC(=O)OCCO[P@](=O)(O)OCCN 584905742 KBKQEKNZSDBGFI-UHFFFAOYSA-N 437.558 5.493 30 1 IKEF in-vitro CCCCCCCCOc1cc2nc(C(F)(F)C(F)F)[nH]c2cc1Br 587089538 UITQAYAMKTXDOG-UHFFFAOYSA-N 425.264 6.422 30 1 IKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501312 BYXHZVBLSXONMY-WNJJXGMVSA-N 437.539 6.132 30 1 IKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(F)c(F)cc2[nH]1 587963114 ZYQQXNSTUVCPJJ-MDZDMXLPSA-N 446.670 9.591 30 1 IKEF C=C(C)[C@@H]1C[C@H](OC(=O)C=C(C)CC)C(=C)[C@@H]2[C@H](OC(=O)[C@H](C)CC)C(=O)C(=CC)[C@H]12 2356336252 KDKWABUYLAYHFO-UUAPWJCKSA-N 428.569 5.126 30 1 IKEF C=C1[C@@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O 2356378459 LALPXZPYBKOUEK-LGGPFLRQSA-N 447.619 6.166 30 1 IKEF C[C@H](CCC(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356641234 JTEXACAUXDMYDF-VUEIXEIMSA-N 428.613 5.985 30 1 IKEF Cn1cncc1[C@H](OCc1ccc(C#N)c(-c2cccc(Cl)c2)n1)c1ccc(C#N)cc1 13489593 QXYYIUKVUKRLDO-RUZDIDTESA-N 439.906 5.185 30 1 IKEF CCCCCCN(CCN(CCCCCC(=O)O)CC(C)(C)S)CC(C)(C)S 26404678 BUUGSSKCCRTTBJ-UHFFFAOYSA-N 434.756 5.233 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CC[S@](C)=O)NC(C)=O 43706270 YUYRNVUOLQZFTQ-SETSBSEESA-N 445.754 6.538 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C 86051762 HWDHIBLILCSTPN-UHFFFAOYSA-N 436.809 10.984 30 1 IKEF endogenous,in-man C=C1CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]1CCC(C)=O 238769737 ZALLMFCMPZGPFY-SXOMAYOGSA-N 448.732 8.741 30 1 IKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255234201 MHGLNDDJLDJDBG-MDAHNZKBSA-N 442.728 7.140 30 1 IKEF C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255287424 ZNUAKACHFYTNFX-ISZJTHHZSA-N 442.728 6.997 30 1 IKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256456166 RTLYBAROICXXTM-VHOPJGQLSA-N 442.772 8.661 30 1 IKEF endogenous,in-man N#C[C@H](c1ccccc1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573268 YSGIMMWFEUZIIZ-OKEQGEBHSA-N 433.463 5.557 30 1 IKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#Cc3ccccc3)cs2)N1 587849275 RZWMRFCGKQOPMN-JLCFBVMHSA-N 426.354 5.673 30 1 IKEF CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356600221 FFKIQLXJMQUBQZ-CHWFTUGMSA-N 426.685 6.980 30 1 IKEF N#CCCN(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccnc2ccccc12 72121985 JQAXWBQKUYICJW-SANMLTNESA-N 426.564 5.141 30 3 IKEF CC(C)N(CCOc1ccc(N/C(=N/c2ccc(F)cc2)c2ccccc2)cc1)C(C)C 1853227 NRYLHBMQGSHPDF-UHFFFAOYSA-N 433.571 6.514 30 1 IKEF CC(C)=CC(=O)OCc1ccc(-c2ccc(C#CCCOC(=O)CC(C)C)s2)s1 14488895 RFFAXNJYIBQXQF-UHFFFAOYSA-N 430.591 5.817 30 1 IKEF biogenic CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1Oc2c(cc(O)c(C)c2C)C(=O)/C1=N\O 27629887 BRQWEJAEOVHDFJ-SNQNGMHXSA-N 439.596 6.982 30 1 IKEF CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 36188487 AAPWPJPYGFXASA-GXGXBEFKSA-N 430.677 5.647 30 1 IKEF Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccc(F)cc5)cc4NC(=O)C3)c2)cn1 101489644 LKAVVNWQCXGNTP-UHFFFAOYSA-N 434.474 5.183 30 1 IKEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)OCC(C)C 103918261 CTPQZLIBWPMEES-JSXOWFROSA-N 445.559 6.273 30 1 IKEF C=C1CCC[C@@H]2Nc3ccc(Cl)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 169346905 MYXPPZBVNRSPLE-SFTDATJTSA-N 437.392 5.134 30 1 IKEF C=C([C@H](C)CCC(C)C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255261572 QSYHAGCPWHZNJH-TXFAXVDBSA-N 440.756 8.415 30 1 IKEF COc1ccc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1C(F)(F)F 963189397 CRHCCBFTTQRAAE-NOZRDPDXSA-N 436.477 6.100 30 1 IKEF C=C1Nn2c(nc(C(C)C)c2[C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)S1 963191807 IGXJKIMLMMUFEG-GGAORHGYSA-N 427.577 5.339 30 1 IKEF COc1cc(C)c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(OC)c1OC 963197979 UOOKIISITVBVSE-RDGATRHJSA-N 428.532 5.233 30 1 IKEF O=C(/C=C/c1cccc2ccccc12)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772625993 LPROABRZCVRURM-VAWYXSNFSA-N 444.494 5.773 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)O[C@H](CO)CO[C@@H](C)C(=O)O 2356285757 KOLAFJFESDNVMY-FCHUYYIVSA-N 428.610 5.418 30 1 IKEF C=C1C[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2[C@@H](C)[C@@H]1C 2356330969 SKTKWKQBCTYFMA-NEAKIZSESA-N 440.712 7.061 30 1 IKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H]([C@@H](C(=O)O)[C@H](C)O)C1 2356369386 RWGNXPIESQRBIR-CDCQYTEESA-N 426.641 6.816 30 1 IKEF CC(C)=CCCC(C)=C[C@@H](O)[C@@H](O)C(C)=CCCC(C)=CCC1=CC(=O)C=C(C)C1=O 2356454616 QVPQLWXTCHXBRT-VPUSJEBWSA-N 426.597 5.488 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356461398 FOLFFJNPESRETA-DMDDOHEZSA-N 440.712 7.204 30 1 IKEF C=C(C)CC[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C 2356684374 QHFSDWMTGMEFSZ-UOCAFUNOSA-N 428.701 6.750 30 1 IKEF C=C1C(=CC=C2CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@]23C)C[C@@H](O)C[C@@H]1O 2356698140 JJWHREWZPKIMHU-ORBAFXORSA-N 430.673 6.095 30 1 IKEF O=C(Cn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21)c1ccc(Cl)cc1 5596386 SSVXHOFOEAMJAD-VGOFMYFVSA-N 435.310 6.122 30 1 IKEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27203627 ADQAJGPAAIXEPU-QCKIGNFMSA-N 438.615 5.809 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(CO)C3=C[C@H](O)[C@@]21C)C(C)C 34651732 HNYHTTIKHMXVCJ-XPZDMCNPSA-N 430.673 5.498 30 1 IKEF CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](F)COP(=O)(O)O 44018442 VJROYHGHFOTHDX-XTXLJPNXSA-N 438.517 6.015 30 1 IKEF COc1ccc(C(=O)/C(=C\c2ccc(Br)cc2)Sc2ccc(F)cc2)cc1 64516855 YFDSKIKKFNHWNX-KGENOOAVSA-N 443.337 6.613 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 96176691 PJLKCRIZMJFTNM-DEOSSOPVSA-N 446.503 5.174 30 1 IKEF CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O 100777312 XEXGHDCZBILZDD-RZIGYZOXSA-N 432.689 7.371 30 1 IKEF endogenous,in-man C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 299849649 FMNHMKJQPJAHCG-HCQTUZGFSA-N 446.716 5.966 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 299849653 FMNHMKJQPJAHCG-HJEXYZKNSA-N 446.716 5.966 30 1 IKEF COc1ccc2nc3cc(Cl)ccc3c(N/C(=N/CCCN(C)C)c3ccccc3)c2n1 299863484 PDKQCVUJTKVUHS-UHFFFAOYSA-N 447.970 5.255 30 1 IKEF FC(F)(F)Oc1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587111674 QYMXEPQWZBARBO-UHFFFAOYSA-N 442.281 6.284 30 1 IKEF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(F)c1 587143819 ASSWDUHQYDSPCJ-UHFFFAOYSA-N 439.368 5.933 30 1 IKEF N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCCCC1 587883230 BOTPSOGHEBIKQX-UHFFFAOYSA-N 425.359 5.429 30 1 IKEF COc1ccc2c(c1)[C@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)N(C(C)C)CC2 962085794 AOVVULZBMFNWGX-RUZDIDTESA-N 437.008 6.035 30 1 IKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc([N+](=O)[O-])cc1)C(F)(F)F 963187180 HYMVRFLHULYOKR-XZOQPEGZSA-N 437.421 5.524 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccco1)c1ccc(CCN)s1 963193207 RSPNHLSJJJIAEO-SQHAQQRYSA-N 439.584 5.257 30 1 IKEF Cc1ccc([S@](O)(N=C2C=CN=N2)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1 1911580397 KNTMPTLFXBLKST-UHFFFAOYSA-N 435.553 5.639 30 1 IKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356437249 MKNJPGLHIWWFOQ-HNGZBDAGSA-N 438.696 7.902 30 1 IKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356441781 FGABCPDHQVLZCA-NFXNNKPNSA-N 428.657 5.706 30 1 IKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](O)CC[C@@]4(C)C2=O)[C@]1(C)CCO 2356648761 PBOWEEWOCAHZBT-XXRAEVMBSA-N 444.656 5.084 30 1 IKEF Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3Cl)nc2)cc1 38732694 SRNLTPAVSSQHFA-UHFFFAOYSA-N 437.370 5.930 30 1 IKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 40430171 HHUONKOYXSHOJU-IVZQSRNASA-N 442.342 5.528 30 1 IKEF C=CCNC(=O)c1ccc2c(c1)N=C(C[C@H](C)c1ccccc1)N(CC1CCCCC1)C2 45302871 GMSJJGJDEACWJB-NRFANRHFSA-N 429.608 6.222 30 1 IKEF CCCCCCCCc1ccc(OCC(=O)n2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1 72109022 NYMZTGXPJBIYCD-UHFFFAOYSA-N 449.547 6.164 30 1 IKEF CN(C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82158576 XYHYCVYKSYXDJF-UHFFFAOYSA-N 425.536 5.032 30 1 IKEF CCCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322184 QNKMYIQSQNNCRQ-ZXUQJNMHSA-N 441.656 6.613 30 1 IKEF CC[C@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 169337896 DWLYNXUJULCJPZ-CEYGTOCESA-N 428.532 6.402 30 1 IKEF CCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC 238742018 IUIDIGGPIZPHHH-AREMUKBSSA-N 426.726 8.777 30 1 IKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 255260744 QFUDFDUDEXELJE-PQPPZGLQSA-N 442.728 7.306 30 1 IKEF CCCCCCCCS(=O)(=O)Nc1ccc(/C=C/c2ccc(OC)cc2)cc1C(=O)O 473167093 GPDDCJPCMKFZDR-MDZDMXLPSA-N 445.581 5.666 30 1 IKEF N#CC[C@@]1(c2cc(Cl)cc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332726 RUZKQEIEEFMQMW-GMAHTHKFSA-N 442.273 6.006 30 1 IKEF CC(C)(C)c1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335634 KVILGMMWLWVMKC-SHQCIBLASA-N 429.491 5.997 30 1 IKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@@H](c1ccccc1OC)N2C 653742668 MSXUHEGCKUOYPX-XMMPIXPASA-N 425.573 5.334 30 1 IKEF COc1cc(Cl)c([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963185287 FCLHYTJIZXVREK-BVAGGSTKSA-N 432.951 5.744 30 1 IKEF CC[C@H](C)O[P@@](=O)(N/N=C1\C(=O)C2=C(OC(C)(C)CC2)c2ccccc21)O[C@H](C)CC 1857597729 IYQLZZGJPQKETB-NXJWOUCASA-N 448.500 5.601 30 1 IKEF CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@@](C)(C2=O)C1(C)C 2356441270 MMEANSUBRJPUHP-IZKCBNJNSA-N 448.603 6.585 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@]35C[C@]12C)C(C)C 2356709033 MOKNPKQLTXZSJP-CXIBJPFGSA-N 440.756 8.415 30 1 IKEF CCCCCCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263384 KIYOCCXOZZANBO-NRFANRHFSA-N 433.633 8.078 30 1 IKEF C#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C 40423290 XFALGIQXDHGEPT-NUUQRPAISA-N 440.712 7.665 30 1 IKEF CCCCCCCN1CC[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc23)[C@@H](CC)C1 58583145 RJDCZZMMKWWTHF-SFTDATJTSA-N 425.617 5.891 30 1 IKEF Cc1ccc(C)c(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1C 68573692 YUUBUEFMMZVREE-LLVKDONJSA-N 448.228 5.552 30 1 IKEF biogenic N#Cc1c(-c2ccc(F)cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N 103178287 RYJRZDGSFYKUSL-UHFFFAOYSA-N 448.457 5.859 30 1 IKEF CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119290713 IWNCBADONFSAAW-HJRZGONWSA-N 428.701 7.204 30 1 IKEF in-man CCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC 141145671 BDIJKVTYVCFCGX-SSEXGKCCSA-N 438.825 10.920 30 1 IKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(OC)cc1 299823047 JRGHBZNMPLUHIG-VRRUGDGUSA-N 429.645 7.303 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1Br 587025719 NHNXHTZJGJIVGV-HJWRWDBZSA-N 433.415 7.297 30 1 IKEF C[C@H](c1nc2cccc(OC(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130604 WKBMMKFPDNEZQL-RXMQYKEDSA-N 430.711 5.796 30 1 IKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCc2cccc(OC)c2)(c2ccc(C#N)cc2)N1 962957212 OANIYHXXEHGSII-BTYSJIOQSA-N 435.571 5.849 30 1 IKEF CC(=CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C 2356421610 ONKLCMDSFPJYHC-MNZNUYRUSA-N 440.712 7.754 30 1 IKEF C=C(C)[C@@](C)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356583307 QHAKJSRVIRENQP-SZWIBSKOSA-N 440.756 8.581 30 1 IKEF CC1(C)O[C@@H]1C(=O)C=C[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356583702 DUEPOPBOMAZDCG-WOIMSALCSA-N 438.652 6.463 30 1 IKEF N#CCCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1 58650345 BUHIJXWAPNJKFJ-UHFFFAOYSA-N 430.454 6.538 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O 85831555 WCZNFNVTVSDIRC-UHFFFAOYSA-N 438.781 10.322 30 1 IKEF biogenic CC(=O)c1cnc2ccc(-c3cnc(C#N)nc3)cc2c1Nc1ccc(CN2CCCC2)cc1 114037254 WMGAYSKSCNHRKU-UHFFFAOYSA-N 448.530 5.105 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CC 136832903 QLEBORADJZGXKR-FIRIVFDPSA-N 436.853 12.051 30 1 IKEF CCCCCCC[C@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334682 KCFWYKHBXUCQSS-IXCJQBJRSA-N 447.550 6.728 30 1 IKEF N#CC[C@]1(c2ccc(Cl)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540779 BRRCRURYRWVQHV-SIKLNZKXSA-N 426.255 5.470 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(COc3ccc(C#N)cc3)o2)N1 587742466 RNNUDHMSRHRWHN-WHEQGISXSA-N 441.300 5.255 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCCC3)c(C#N)c2)N1 587765344 JKYRQCHTBJSAIC-RCDICMHDSA-N 428.349 5.074 30 1 IKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CC#N)c1c[nH]c2ccccc12 961789778 WAERTVAVSRDMSU-MHZLTWQESA-N 442.563 5.476 30 1 IKEF CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356409684 PXFPSLRSGJGOPC-ROKVXYQCSA-N 428.701 7.012 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]34C)[C@H]12 2356538770 POKGESLRCWHPFR-WNFZSZCJSA-N 440.712 7.204 30 1 IKEF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3[C@@H](O)C[C@@]21C 2356546069 YPYBLTOYZVZXGX-OEXDHTSJSA-N 428.657 5.801 30 1 IKEF O=C1C=C(C=Cc2ccccc2)C[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)C1 2356755845 YWRWOKCDBFSFCZ-RPBOFIJWSA-N 428.484 5.379 30 1 IKEF C=C1CCC=C(C)C[C@H](OC(=O)C=Cc2ccc(O)c([N+](=O)[O-])c2)CC(C)(C)C[C@H]1O 2356829851 BEGNREDAIBTXLW-SIKLNZKXSA-N 429.513 5.079 30 1 IKEF COc1ccc(/C(N)=N/[C@H](Cc2c[nH]c3ccccc23)c2ncc(-c3ccccc3)[nH]2)cc1 28094097 FPROEWGCWWRFDP-XMMPIXPASA-N 435.531 5.256 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 40670821 ZSRZLHUUFCGCDW-VAFKHEOTSA-N 442.684 6.261 30 1 IKEF CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc1 49109825 KBUVSKBESHRVRC-LUILSVGHSA-N 443.414 5.936 30 1 IKEF CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 72104760 PCXMFPLRUJYQKL-UHFFFAOYSA-N 437.777 7.727 30 1 IKEF CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)C 96932782 XLXLOVOAPJEHFC-UHFFFAOYSA-N 433.767 6.120 30 1 IKEF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 257607355 WNCDXWLLIJDSNA-KXXKMALSSA-N 446.672 5.044 30 1 IKEF endogenous,in-man C[C@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=Nc3ccc(N(C)C)cc3)C=C2)N1 587755796 PGDNVEUTKHRCKW-NGMICRHFSA-N 440.360 5.282 30 1 IKEF Cc1ccc(-c2[nH]c(=NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1 1857578348 VNDFLWVLSKDOTM-NTCAYCPXSA-N 448.526 5.244 30 1 IKEF COc1ccc2c(c1)CC[C@H](C[C@@H]1C=CN(Cc3ccc(Cl)cc3)C=C1C(C)=O)C2=O 1857636267 CEKKZIPGBWGHEP-LEWJYISDSA-N 435.951 5.602 30 1 IKEF C=C([C@@H](C)CCC(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356445081 UHHTVEKGXYQYHW-OAFZTEKRSA-N 426.729 8.025 30 1 IKEF CC[C@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]32C)C1=O 2356499564 GADUESJTINJEPD-CWZKIFJXSA-N 442.728 7.738 30 1 IKEF CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C)C(C)C 2356586609 HSTLAAROIVLTQM-ZHPMFRELSA-N 426.685 7.076 30 1 IKEF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]23O[C@]24C(=O)[C@@H]2O[C@@]25C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C 2356726266 JKESSNRACORFQA-ZDCPOETESA-N 442.640 5.076 30 1 IKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1c(O)cc(O)cc1O)O2 15212527 WTIQDOKIDGQYSN-LHSJRXKWSA-N 440.492 5.012 30 1 IKEF biogenic COc1c(C(=O)OCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)ccc2ccccc12 28457645 ZDXKNRSYOCLUTO-UHFFFAOYSA-N 444.483 5.313 30 1 IKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1Cl 45290917 QTPJNJGCVOLKIQ-UHFFFAOYSA-N 437.710 6.425 30 1 IKEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCCN(C)C)cc3)c3ccoc3nc2c1 72109825 KNYSMBNFSRJOGZ-OGLMXYFKSA-N 432.524 5.426 30 1 IKEF CC(=O)c1cc2cc(/C=C/C(=O)c3ccco3)c3c(ccc4c(C)cc(=O)oc43)c2oc1=O 72177227 OVSBNGQREDSJHG-VMPITWQZSA-N 440.407 5.053 30 1 IKEF CC(C)CN(C)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(C#N)cc1 82159509 BEFDFEYTZWMONA-UHFFFAOYSA-N 447.970 5.051 30 1 IKEF CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@H](C2=O)C1(C)C 101178392 LFVUBPRPIUMLNH-PGKWVRKKSA-N 434.576 6.195 30 1 IKEF C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)CC[C@H]1C 238761324 TWHPXTKPYPWOTN-AYXFUHNJSA-N 438.696 7.412 30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O 253633993 LMTPGROHJVJZQF-NIFPSTKPSA-N 448.600 5.509 30 1 IKEF Cc1c(C)c2ccc(OCc3ccc(CN(C)Cc4ccc(C#N)cc4)cc3)cc2oc1=O 473131265 NMWXKURCQUCURF-UHFFFAOYSA-N 438.527 5.493 30 1 IKEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587109639 QHOGPNIKSUBZAF-UHFFFAOYSA-N 443.116 6.049 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2OCC2CC2)N1 587733796 PMHLLGDDUPLLQJ-XMHCIUCPSA-N 429.333 5.046 30 1 IKEF CCCCCCCCOC(=O)C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791856 IWQJKRQIKKMWIX-BTYIYWSLSA-N 428.386 5.631 30 1 IKEF CCCCCCCOc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587798780 ZGQXPDKCJVVWAF-HJPURHCSSA-N 434.393 6.561 30 1 IKEF COc1cccc2cc3c(nc12)[C@@](CCCC#N)(c1ccc(Br)cc1)NCC3 963057215 MRCBKYJMSCPIGL-HSZRJFAPSA-N 436.353 5.089 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@]45C[C@]35CC[C@]12C)C(C)C 1857537155 BDHQMRXFDYJGII-NYVPDKIASA-N 440.756 8.415 30 1 IKEF Cc1ccc(/C=N/n2cnc3c(oc4nc(-c5ccccc5)cc(C(F)(F)F)c43)c2=O)cc1 1857752994 DJXJKZQKJJXLIG-XKJRVUDJSA-N 448.404 5.414 30 1 IKEF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](CCO)CC[C@]4(C)[C@H]3CC[C@@]21C 2356330237 PXPABZUEASBGNN-CCNNCIRPSA-N 428.701 7.205 30 1 IKEF C=C(C)C=C1C=C([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C(=O)O1 2356429123 KTQNKQGNHDOFPA-IIJVCJRNSA-N 448.647 7.104 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(C)C(C)(C)[C@@H](O)CC[C@@]43C)[C@H]12 2356580805 AJVVQMKOBFELEX-UIVTWMRLSA-N 440.756 8.415 30 1 IKEF CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)c2cc3cccc(O)c3c(O)c2C1=O 2356727378 MSVWUBZCBFGDBJ-UHFFFAOYSA-N 446.587 7.566 30 1 IKEF O=C1C=CC(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)=C/C1=C1/Nc2ccccc2O1 135937369 KTWARKYEBBGNNS-FCDQGJHFSA-N 432.907 5.007 30 3 IKEF N#CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237497 NCGZTSQZDOOYTO-DEOSSOPVSA-N 436.490 5.016 30 1 IKEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 71329870 MHUVKBQNJOIMRN-GJHDBBOXSA-N 444.578 7.518 30 1 IKEF COc1ccc(CN/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)cc1 72182166 RLBQRAWFZZAHTK-UHFFFAOYSA-N 439.471 5.708 30 1 IKEF CCCCCCCC/C=C\CCCCCCCC(=O)CCCCc1ccc(O)c(O)c1 85611322 RLQBAGQABRADHE-KTKRTIGZSA-N 430.673 8.417 30 1 IKEF CC(C)[C@H](C)/C=C/[C@@H](CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 137636487 PQHICFDZAGYAMN-RVYLUWHBSA-N 428.657 5.562 30 1 IKEF C=C[C@@H](c1ccc(O)c(OC)c1)c1c(OC)cc(O)c2c(=O)cc(-c3ccccc3)oc12 230815658 XKEMRQIZUHJWGK-KRWDZBQOSA-N 430.456 5.206 30 1 IKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)(C)C 257467008 KRMCRDNDVNGZDL-VVCGBSECSA-N 426.729 8.191 30 1 IKEF endogenous,in-man COc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570029 HXRMYVVJFZNDLZ-LEAFIULHSA-N 449.462 5.178 30 1 IKEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OCC)c1OC 587597208 QBMSGBUVHZZTDC-GJZUVCINSA-N 432.472 5.231 30 1 IKEF O=C(C#C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1 587604587 XEIRUDNZTAJYDF-UHSQPCAPSA-N 446.458 5.136 30 1 IKEF C=CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626496 VNEFMGSBCXZRNU-UHFFFAOYSA-N 437.305 7.620 30 1 IKEF C=CCOc1ccc(OCC=C)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587937523 MHZKUINZBKJMSW-UHFFFAOYSA-N 437.539 6.853 30 1 IKEF Cc1c(F)ccc2c1[C@@](CCCCC#N)(c1ccc(I)cc1)NCC2 962303093 UMUGWDSOQGZWMX-OAQYLSRUSA-N 448.323 5.212 30 1 IKEF COc1ccc(Br)nc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963202285 ISCUAEPJDUVYLC-CVDCTZTESA-N 434.337 5.065 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@]3(O)C(C)(C)[C@H](O)CC[C@@]43C)[C@H]12 2356330414 RKEHTALCLQYFCQ-BTFOUDOHSA-N 442.728 7.140 30 1 IKEF CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(O)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356690733 ICPVNAOPPUKXIS-ZQGUYNMDSA-N 442.684 6.300 30 1 IKEF CCCCCCC=CCCCC[C@H](CCN)[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@@H](C)O 2356711993 IWYCQTVSKHOJKZ-ZRIRBKMQSA-N 445.688 6.369 30 1 IKEF COC(C=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@@]12C)OC 2356801137 RJRBYAWVZFAZGW-FGOOLWONSA-N 432.601 5.241 30 1 IKEF C=C(C)CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1 13862307 LDLWBLOQKIBSDP-WXVAWEFUSA-N 449.639 5.602 30 1 IKEF CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@@H](F)P(=O)(O)O)OC 43481932 AXYAECHUOCJWMS-PMACEKPBSA-N 440.533 5.889 30 1 IKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C 49034239 KRWQHGRXPQWINO-GSNUFDMHSA-N 440.712 7.226 30 1 IKEF biogenic CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2cccc(Cl)c2)CC1 53242719 BOYKCXKVZFWUCP-DXWFFUGYSA-N 436.065 5.584 30 1 IKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc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c1nc2ccc(O)c3c2c(c1CCCCCC)-c1ccccc1C3=O 586992513 XSXHRHILTBUINH-UHFFFAOYSA-N 429.604 7.788 30 1 IKEF Fc1c(F)c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c(F)c(F)c1S 587134595 NPCDPYJGHHJGLT-UHFFFAOYSA-N 445.157 5.856 30 1 IKEF N#CC[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329092 XBPLKJAIBCRQSX-GMAHTHKFSA-N 442.273 6.006 30 1 IKEF COc1cccc([C@@]2([C@@H](CC#N)c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501307 BYXHZVBLSXONMY-LITSAYRRSA-N 437.539 6.132 30 1 IKEF CCCCOc1c(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880485 NUYLVBKGWNHDKI-UHFFFAOYSA-N 449.334 5.099 30 1 IKEF Cc1nc(C(F)(F)F)c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)C)s1 1772645958 AWEVRQYVZKRYBR-RYZBZMSWSA-N 431.483 6.253 30 1 IKEF CC(C)(C)OC(=O)N[C@H]1CC[C@H](N[C@@H]2/C(=C\c3ccccc3)C(=O)c3ccccc32)CC1 1857566101 GYYNMAWSUOLDEG-LNPNPEOASA-N 432.564 5.433 30 1 IKEF Cc1ccc(Cn2c3ccccc3c3cc(/C=C/C(=O)c4ccc(Cl)cc4)ccc32)cc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c1cc[cH-][nH]1)Cc1ccc(O)cc1 2356743810 DUAHGPRCUDKXJO-GGAORHGYSA-N 425.593 5.739 30 1 IKEF CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)cc(F)c2S1(=O)=O 59932548 JXHIBEYCMVAXAG-NRFANRHFSA-N 429.573 5.910 30 3 IKEF C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 34250362 DGSFHNTYGAUZML-NWUWSZAESA-N 426.729 8.191 30 1 IKEF CCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C)cc1C[N+](C)(C)C 72105357 OPLQKFPZKHSMDQ-UHFFFAOYSA-N 434.753 7.179 30 1 IKEF COc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 73312500 CISQZYOTVSMEIC-DWODYESRSA-N 434.620 6.217 30 1 IKEF COc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Br)c1OC 82055590 UGDPCDAFKBDUCY-SFHVURJKSA-N 432.314 5.008 30 1 IKEF CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 119289427 FFKIQLXJMQUBQZ-RIEBMPERSA-N 426.685 6.980 30 1 IKEF in-man O=C1CCCCCCCCCCC(=NOC(=O)COc2ccc(Cl)cc2)CCCO1 472780295 CJHLOJDZYWIXST-UHFFFAOYSA-N 437.964 5.856 30 1 IKEF CC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)c2cc3c4c(cccc4n2)CC3)[C@H]2CCC(=O)C=C12 587216207 WHCIPGLHUCDPCR-DWPHQGTDSA-N 439.599 5.829 30 1 IKEF Cc1cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1F 587500298 BADJGEUUDWJLII-HHHXNRCGSA-N 428.507 5.886 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ccsc2)cc1 587898446 IPPFWHYADWRANZ-UHFFFAOYSA-N 429.372 5.377 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(-c3ccc(F)c(F)c3)n2)cc1 587916673 RGDVITYAKUFVAK-UHFFFAOYSA-N 437.898 6.817 30 1 IKEF COc1cccc2c3c(cnc12)CCN[C@@]3(CCc1cccc(F)c1)c1ccccc1C#N 963040225 VDYAVBFWUTVOET-NDEPHWFRSA-N 437.518 5.276 30 1 IKEF CCCCCCCCCCC[C@H](c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O 1772602423 FCRJPAVZKNSAQE-JOCHJYFZSA-N 441.011 8.205 30 1 IKEF C=CCc1cc(/C=C/C(=O)c2ccc(OCCCCC(=O)OCC)cc2)c(OC)cc1O 1857582654 QUJWPWZEEORJPW-NTCAYCPXSA-N 438.520 5.138 30 1 IKEF CCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2CC(C)C 1857765717 XXXWMDZWNDPRLS-AWEZNQCLSA-N 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N#Cc1ccc([C@@]2(c3cccc(CN4CC=CC4)c3)c3c(F)cccc3C[C@@H]3CCCN32)cc1 963097803 HPXIUZLMDVVVFQ-BHBYDHKZSA-N 449.573 5.382 30 1 IKEF O=C1C=C[C@]23CCN(Cc4cc(OCc5ccccc5)c(OCc5ccccc5)cc42)[C@H]3C1 1772601877 HIWAOKDEYQJVES-VMPREFPWSA-N 437.539 5.199 30 1 IKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC(C)C)c1 1857548984 JQNUIKXUJCAWNQ-UHFFFAOYSA-N 441.503 5.238 30 1 IKEF CCCCCCCNc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3ccccc23)cc1 1857570532 HSDFKLVQDCDZNY-UHFFFAOYSA-N 441.571 7.722 30 1 IKEF CCCCc1oc2ccc(/N=C/c3ccc(O)cc3)cc2c1C(=O)c1ccc(OC)cc1 1857754328 DWCSGPMTDZNDLA-OGLMXYFKSA-N 427.500 6.471 30 1 IKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CCC4=C(C(=O)C[C@@H]5C(C)(C)[C@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356420582 HBNLGTQOVULHNC-FQCSVKRCSA-N 440.712 7.348 30 1 IKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356532276 IOTHCFRVPUDWOE-SXXBZIKYSA-N 440.712 8.739 30 1 IKEF C=C(C[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 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JHQOFTXLGPNAIG-XGTNMZDXSA-N 442.684 5.810 30 1 IKEF COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(N)Oc3ccc4ccccc4c32)c1 84690949 CKTBBALDHNFLOO-RUZDIDTESA-N 446.506 5.907 30 1 IKEF N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccccc1-c1ccccc1 95585289 XPWUZTFUDIECTH-UHFFFAOYSA-N 433.514 5.275 30 1 IKEF O=C(/C=C/c1ccc(Oc2ncnc3ccccc23)cc1)/C=C/c1ccc(Cl)cc1Cl 96932591 NVCDPJCRJZWLPB-HQOQYNLBSA-N 447.321 7.025 30 1 IKEF CCCCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505111 LSQWDWIUNKZIPL-HQMKYQCWSA-N 443.699 7.634 30 1 IKEF N#CC1(c2ccc(Cl)cc2)SCC(OC(=O)Nc2ccc(Cl)cc2)CS1 103169074 NPKVKCVWACTRTM-UHFFFAOYSA-N 425.362 5.767 30 1 IKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1 103222350 XQQBXUBPMBSVIX-BXVHRFKBSA-N 442.511 5.630 30 1 IKEF CCCCCCCCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253635461 QNKMYIQSQNNCRQ-VNAGYWJASA-N 441.656 6.613 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@@H]3[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 255196458 AQOALUOHVMNDSI-QNUVAGHJSA-N 428.701 6.607 30 1 IKEF N#Cc1cc(F)ccc1-c1ccc(CSc2nnc(-c3ccc4nc[nH]c4c3)o2)cc1 473155347 RTXFBGLZGDMIOG-UHFFFAOYSA-N 427.464 5.583 30 1 IKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(C(C)(C)C)[nH]c3ccc(C#N)cc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c1ccc(O)c(C(=O)/C=C/c2ccccc2OCc2ccc3ccccc3n2)c1 26022345 NQOLLNHEECULBZ-JLHYYAGUSA-N 425.440 5.114 30 1 IKEF CCCCCCCC(=O)O[C@H]1CC[C@H](/C=C/CCO)C[C@@H]1OC(=O)CCCCCCC 43100386 OCMVHHORQREAIF-CWLOZIPZSA-N 438.649 6.270 30 1 IKEF N#Cc1ccccc1OC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72184771 DITBHDFXZUXJCA-DEOSSOPVSA-N 437.465 5.605 30 1 IKEF COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C\C(=O)c2ccc(Cl)cc2)cc1 96906768 RNVNFSMMQAOJHG-UUASQNMZSA-N 449.337 6.751 30 1 IKEF CC(=O)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937299 WNTCMDLOMSFFPE-XHZLMZEVSA-N 426.685 6.958 30 1 IKEF endogenous,in-man CC(C)CC[C@H]1CC([C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)=NO1 138228464 VBKMUVJFDXBWIW-UAQJKVHJSA-N 441.612 5.492 30 1 IKEF C=C(CC(C)(C)c1cc2cc(OC)c(OC)cc2o1)c1cc2cc(OC)c(OC)cc2o1 139604542 GAPWLJHRPICRGI-UHFFFAOYSA-N 436.504 6.595 30 1 IKEF C=CCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3[C@@H](C)C[C@@H]12 169316349 UKZQKDJVXGRIRE-XJEHEXLUSA-N 441.744 7.731 30 1 IKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 238750496 STHRNDDZYFUIDO-BCYHNWTNSA-N 440.712 7.348 30 1 IKEF Nc1ccnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc12 586978811 IPWOGJDOPSSWFW-UHFFFAOYSA-N 441.720 5.069 30 1 IKEF N#Cc1cccc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c12 587013388 NSINHMVBSMJMHZ-UHFFFAOYSA-N 426.932 6.469 30 1 IKEF CCCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1-c1ccccc1C3=O 587205770 FCFMWXFVPIQKAJ-UHFFFAOYSA-N 447.622 8.796 30 1 IKEF CCCCCCCCC(=O)Oc1c[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907236 HEVDHXRZENUAJU-UHFFFAOYSA-N 437.967 6.886 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC[C@@H](N)c1ccc(OC(F)F)cc12 963193976 MRPYZNIJMBDCPG-SLQPCKNISA-N 445.513 5.448 30 1 IKEF CC=C(C)C(=O)NC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O 2356682655 ONOCTNWHGZQBIB-JQNZVETMSA-N 438.656 5.271 30 1 IKEF CCCCCCCC[C@@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 23249181 DAJDDWFJQKPPBN-AREMUKBSSA-N 434.668 5.604 30 1 IKEF CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1 28383314 GRKGCIUUSLKRTB-UHFFFAOYSA-N 448.526 5.457 30 1 IKEF Cc1cc(C=O)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] 53314948 CPNUWUFWDXLRLI-UHFFFAOYSA-N 432.392 5.340 30 1 IKEF CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1 70454238 RHBOPTJMQZOWFF-ARYZYYMLSA-N 426.685 6.958 30 1 IKEF biogenic,in-vitro N#Cc1c(Nc2ccc(F)cc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 72118977 CUOFQARGLCHQTB-UHFFFAOYSA-N 446.938 6.844 30 1 IKEF O=C1C(O)=C([C@H](Sc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95593927 ZWROSILJQJXHDT-HSZRJFAPSA-N 435.432 5.459 30 1 IKEF CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)=N/O 95912081 BBTKHNQTIVMKND-DQYRGXSSSA-N 443.716 7.299 30 1 IKEF O=C(O)CCCCCC#CCCCCCCCCC=C(Br)Br 166218484 FRRHINFDOIOULR-UHFFFAOYSA-N 436.228 6.777 30 1 IKEF N/C(=N\N=C\c1csc2ccc(Cl)cc12)N/N=C/c1csc2ccc(Cl)cc12 219138076 SZWWWCALCKQSGV-ZPNKGADNSA-N 446.388 5.695 30 1 IKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\Cn1c(=O)n(C)c2ncnc(N)c21 238787882 ALKCILAUEYWKPP-KDVXHAFRSA-N 437.632 5.238 30 1 IKEF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587174677 LPKDLXKPOIMBOH-CYBMUJFWSA-N 430.327 5.463 30 1 IKEF N#CC[C@@]1(c2ccc(F)c(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335789 RMGVQNPZKSICRE-GGAORHGYSA-N 425.818 5.492 30 1 IKEF CCCCCCCc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587814311 GVXLTQCZAMHBRX-OSPHWJPCSA-N 432.421 6.899 30 1 IKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=Nc2ccc(O)cc2)cc1 587886588 TWNMHLQTLWEDFM-UHFFFAOYSA-N 438.314 5.825 30 1 IKEF Cc1sc(-c2ccccc2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895143 BAHINNAXWHNWQR-UHFFFAOYSA-N 428.384 6.049 30 1 IKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(C)nccc2[nH]1 587958824 IKNKHUJGORYZGP-KHPPLWFESA-N 425.705 9.017 30 1 IKEF CCCCCCCC[C@]1(c2ccccn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962630666 FKCCEMWUKSFDFN-IZLXSDGUSA-N 445.607 5.723 30 1 IKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(Br)cc(C=O)c1 963204593 MISQKYAFXZQUTK-DNQXCXABSA-N 431.333 5.474 30 1 IKEF CC1=C(C/C=C(\C)CC/C=C(\C)Cc2cccc(C(C)(C)C)c2)C(=O)c2ccccc2C1=O 1772571013 VCDNIQLVFOBUNR-GPPBIMRMSA-N 440.627 7.985 30 1 IKEF CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356491931 UKMCCFHULJHJNS-NWCVUAARSA-N 426.685 6.980 30 1 IKEF CC1(C)O[C@@H]1C(=O)C=C[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356583700 DUEPOPBOMAZDCG-IINCPITOSA-N 438.652 6.463 30 1 IKEF C=C1C[C@H](O)[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)c2ccccc2)[C@H]1CCC(C)=CC(=O)O 2356656386 UDXAPICIKCTWEV-DJXHULFLSA-N 440.580 5.404 30 1 IKEF CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2c(C)cc(C)cc2C)N(c2ccccn2)N1 87711584 SNXOQKZVTWKKFJ-DEOSSOPVSA-N 432.527 5.409 30 3 IKEF CNCC[C@H](/N=C(\S)Nc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)c1ccccc1 13799667 MMNRBCQRTTZZHX-QBKUVYRMSA-N 446.624 6.217 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)C(C)C 34752109 PPCOUYTUIFBZFH-JWOYFODFSA-N 426.729 8.191 30 1 IKEF O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 45254038 WOFKIFYQOJJURB-SFQUDFHCSA-N 445.478 6.936 30 1 IKEF Cc1ccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc2c1 73221356 FYSVAEWGJMYVEM-SNAWJCMRSA-N 439.705 5.759 30 1 IKEF COc1cccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccc(F)c2)c1OC 103920407 SGHNPJMANWSFLT-QFIPXVFZSA-N 436.483 5.939 30 1 IKEF CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937159 PKESXWKAOMUZDM-QBHOBGCUSA-N 430.673 5.785 30 1 IKEF endogenous,in-man CCCCCCCCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1CC3 587214339 SCCIQAXVPZSPQN-UHFFFAOYSA-N 441.703 9.634 30 1 IKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@]23C=O)N1 587821202 TVIWWNDMJHIBRX-CUGPIOEGSA-N 446.404 5.751 30 1 IKEF CCCCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O 653771424 XZUKTQUSTOUKQW-UHFFFAOYSA-N 426.597 7.399 30 1 IKEF O=C(/C=C/c1cc(F)cc(F)c1)c1ccc(NCc2cn(Cc3ccccc3)nn2)cc1 1857560802 AYJLNEUDTYBQJZ-IZZDOVSWSA-N 430.458 5.113 30 1 IKEF C=C1[C@H](C)CC[C@]2(C)CC[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@]3(C)CC[C@H]3C(=C)[C@@H](O)CC[C@]34C)[C@@H]12 2356430121 GTIKTCJNYQHKED-MKOFAFDASA-N 426.685 6.526 30 1 IKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC=C2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356524851 PQGYSOHOYASSJV-PNFDYHJESA-N 426.729 8.191 30 1 IKEF Cc1ccc(/C(CSc2nccn2-c2ncc(C(F)(F)F)cc2Cl)=N/O)cc1 13395288 WYIJLEQFAWCCIN-MFKUBSTISA-N 426.851 5.219 30 1 IKEF N#Cc1c(-c2cc(Cl)ccc2Cl)cc(-c2cc(C3CCCC3)ccc2O)[nH]c1=O 28821535 LDKWIJMNHXVJGA-UHFFFAOYSA-N 425.315 6.251 30 1 IKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 29239337 WHWKLKACDYYBGB-WUGOYZBUSA-N 442.684 6.261 30 1 IKEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(O)c(Cl)c2)c(Cl)c1Cl 40935409 HEZAGUGXHKHNSA-UHFFFAOYSA-N 428.699 5.519 30 1 IKEF CCCCCCCCCCCCCCCCCCC/C=C/C(=O)c1ccc(O)c(OC)c1 85648354 YLUYEWZYNOBVNN-QURGRASLSA-N 444.700 9.181 30 1 IKEF biogenic,in-vitro CCOC(=O)C1=C(C)N/C(=C/c2ccc(C)c(-c3ccccc3C(F)(F)F)c2C)C1=O 95591726 AIKTXCWLRYJFKM-XDHOZWIPSA-N 429.438 5.340 30 1 IKEF C=CCCCCCCCCCC[C@H](C)CCCCCCCCCCCCCCCCCC 116318117 NGPWWRXWHSVOEI-YTTGMZPUSA-N 448.864 12.361 30 1 IKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccsc1 169704804 RCAFRQZBTMIUFL-UHFFFAOYSA-N 426.501 5.309 30 1 IKEF COc1cccc([C@@](O)(C2CCCC2)C2CCN(CCCOc3ccc(C#N)cc3)CC2)c1 223023933 QLHHVJVMOWVNAW-MUUNZHRXSA-N 448.607 5.126 30 1 IKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@H](CC[C@]43C)C(C)(C)C(=O)C[C@H]5O)[C@@H]12 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COc1ccc(C=CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c(CC=C(C)C)c1O 2356560911 JIEHHEXNOZHGGL-UHFFFAOYSA-N 438.520 5.431 30 1 IKEF C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356738887 HVNFHQIJHBQZCB-HMBIPCBOSA-N 440.712 7.588 30 1 IKEF C=C1[C@H]2C[C@@H]3C(=O)CC[C@@]4([C@H](C)CC[C@H](C)C(C)C)O[C@@]35[C@H](CC[C@@]45C)[C@]2(C)CC[C@H]1O 2356795261 LTKPGLGDCJUKLL-CBJUZJLXSA-N 442.684 6.335 30 1 IKEF COc1cc2ccc(=O)oc2c(OC)c1OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 15214324 SWLXITARPMBYFD-NCBVSMRLSA-N 442.552 5.819 30 1 IKEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)N(C)Cc2ccc(OC)c(OC)c2)c1 27731234 GZQZLIKIDNUHEL-NRFANRHFSA-N 429.560 5.175 30 1 IKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@]12Cc3c(O)ccc(O)c3C[C@@H]1O2 28257632 XHSQLTJRPQKNHN-QRWRTVDOSA-N 440.580 5.066 30 1 IKEF CCCCCCCCCCCCCCCCCCOC[C@H](CCCCO)NC(C)=O 43706490 MTEOVLNPBPXROX-SANMLTNESA-N 427.714 6.932 30 1 IKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12 49113506 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O=C(O)[C@@H]1CCCN(CCCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1 1857634637 NDXMKBPTGVXGBT-IFQZSBTPSA-N 425.532 6.184 30 1 IKEF Cc1cc(-c2cccc(Cl)c2)cc(C)c1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1 1857635154 MSDDMDKQDPONFK-UHFFFAOYSA-N 425.923 6.195 30 1 IKEF C=CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC=C)c(OC)c2)cc1OC 1911576082 IXGUMPLABMRGLP-IMAVSPTPSA-N 448.515 5.571 30 1 IKEF CC1(C)CCC2=C(C1)C1=C[C@H](O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2=O 2356467206 HJUJEWRJLMDXJR-ABRBEJTESA-N 440.668 5.993 30 1 IKEF C=C(CCC(=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356678227 XFHJQPOEXGSDJI-MLBOQJDLSA-N 438.740 8.789 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCC[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O 2356739199 IPUMBTXUZKFJIY-URORMMCBSA-N 436.677 6.176 30 1 IKEF C[C@@H]1CO[C@]23CC[C@]4(C)[C@H](CC[C@H]5[C@]4(C)CC[C@H]4C(C)(C)C=CC(=O)[C@]45C)[C@]2(C)CC[C@@H]13 2356771316 VOCLEAMVINKHOU-UITWYBAMSA-N 438.696 7.222 30 1 IKEF CC(C)=CCC[C@H](C)C1=C(O)C(=O)[C@]2(C)[C@H](C[C@H](C)c3ccc(C)cc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in-man N#Cc1cccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1 13475885 RRLIYYQTIBZXCK-UHFFFAOYSA-N 438.575 5.335 30 1 IKEF C=C(C)CCC[C@]1(C)C2=CCC[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)O[C@@H]3O)[C@H]2CC[C@H]1C 28826826 HHSBIALSWGATOE-ODDLZLAOSA-N 444.612 5.635 30 1 IKEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 40395713 JJTPPGUNMJMPLY-JOCHJYFZSA-N 445.346 5.862 30 1 IKEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)NCc1ccccc1Cl 53276513 BOZHAOVKVPEXOV-QHCPKHFHSA-N 425.057 5.608 30 1 IKEF N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl 72316650 BXLXOBIMRFZEAE-UHFFFAOYSA-N 439.327 5.537 30 1 IKEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176610 JCBGXCFKNUUHFF-QHCPKHFHSA-N 447.556 5.857 30 1 IKEF CCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN 103238634 MRSLIIDGHHWSDS-SANMLTNESA-N 431.709 6.173 30 1 IKEF C=C(CC[C@H](C)[C@H]1CCN=C2C3=C(CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 238743336 YXYIUCIRNSZNRD-VXUFNVQISA-N 439.728 7.770 30 1 IKEF C[C@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 255209352 FKLMMFZHGLDEMF-ZISCGVETSA-N 442.728 7.546 30 1 IKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O)C(C)C 255262640 RLWXSXTXNMZTLF-OLHRZOHFSA-N 428.657 5.801 30 1 IKEF C[C@]12CC[C@@H]3[C@H](C(CCc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 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BVLJAAHHOZODGT-IFXJQAMLSA-N 433.367 5.982 30 1 IKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H](CCOC)CCC(C)C)c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c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1 13557772 SCTIXAMIFVCHIB-RBABYGSYSA-N 432.520 5.912 30 1 IKEF C=C(CC[C@@H](C(=O)O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137457813 XGSLOUPSTWDKAR-LZYAVMOFSA-N 442.640 5.943 30 1 IKEF COC1CCC2(CCc3ccc(-c4cc(Cl)cc(C#N)c4)cc3[C@]23N=C(C)C(N)=N3)CC1 211024181 RDZDAKHZWXGMEB-TXDAUAKNSA-N 446.982 5.385 30 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30 1 IKEF C=C1CCC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](C)[C@@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)OC1 2356733889 DHZHHHTYJVQJEJ-ICMNGVGYSA-N 444.612 5.288 30 1 IKEF C=C1[C@H]2CC(=O)C3=C(CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@]34O)[C@@]2(C)CC[C@H]1O 2356794449 HWNFILNWXPOUEQ-ASNPIWJWSA-N 442.684 6.239 30 1 IKEF CC(C)(C)c1nc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1C#N 13985110 LFUOVWSWEHTFLY-UHFFFAOYSA-N 436.381 5.994 30 1 IKEF CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85552738 HITOYGLMAFIRNI-YSESTWPTSA-O 426.662 6.464 30 1 IKEF endogenous,in-man C=C1CCC(C)(C)[C@@H]2C[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@@H]12 85950330 WZNULLZQWFAQJO-RSWJGACBSA-N 426.729 8.025 30 1 IKEF biogenic COc1cc2c(c(O)c1C/C=C(\C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2 103556350 ZJTHOPGQZOXEJX-VXLYETTFSA-N 433.548 5.014 30 1 IKEF biogenic,in-vitro CCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCCCC 136828286 XSGSCZPMXWZPCT-QRRGNZNSSA-N 436.853 12.051 30 1 IKEF COC(=O)/C(=C/CC/C(C)=C/CCc1ccc2c(c1)C(=O)C(C)=CC2=O)CCC=C(C)C 136953419 KVEWNGNKBYXINA-GBYLPBDMSA-N 434.576 6.517 30 1 IKEF C=CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 152840208 JXMHQDMCVOVXGN-UJSHJDKLSA-N 426.641 6.669 30 1 IKEF CCCCCC[C@H](C)C(=O)C[C@H]1C2=COC(c3c(C)cccc3O)=CC2=CC(=O)[C@]1(C)O 211216203 BYXAPCXRCDLMIZ-SJQPRBQBSA-N 438.564 5.398 30 1 IKEF Cc1nn(C)cc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)F 587626513 WKLPDXVJHUVFBD-UHFFFAOYSA-N 425.279 5.362 30 1 IKEF COC(=O)c1cc(-c2csc(N/N=C/c3cccs3)n2)ccc1OCc1ccccc1 1772613358 UVYXNXABFNTUAX-ZMOGYAJESA-N 449.557 5.683 30 1 IKEF C[C@@H](CSc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857553804 SCCSQKORDRUVNW-NSHDSACASA-N 432.389 5.963 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3[C@]4(C)CC[C@@H](O)[C@]3(C)C=O)[C@H]12 2356414604 LSDFXSXITCNKRS-BPANJZRLSA-N 440.712 7.204 30 1 IKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)C(=O)CC[C@@]34C)[C@H]12 2356643281 MSWNJOUXGGAYEI-PVNLMCOASA-N 440.712 7.205 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C 2356785061 RFOLNDLIDMOUME-SOIFGYJUSA-N 442.728 6.996 30 1 IKEF CCCCCCCCC=CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 2356807099 WDBSWLAEDBXUKZ-UHFFFAOYSA-N 443.760 10.138 30 1 IKEF CCCCCCCC(=O)OC[C@]1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1 34800507 ZRYLKIYLIIRRIN-VZFFITARSA-N 438.649 5.983 30 1 IKEF Cc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1C 68573788 YIQYJZOWNCTIOS-JTQLQIEISA-N 433.217 5.277 30 1 IKEF biogenic C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](CNc2ccccc2)C1)[C@H](N)C=O 85544874 LINFFYGFWKLTCJ-FZQKDIJYSA-N 434.668 6.066 30 1 IKEF biogenic,in-vitro CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 89464750 AGOIHCNDEWXAGS-BJKOFHAPSA-N 433.633 6.266 30 1 IKEF Fc1cnc(Nc2cccc(OC(F)(F)F)c2)nc1Nc1cccc(OC(F)(F)F)c1 114329379 WUHPCUJKLQKUST-UHFFFAOYSA-N 448.298 5.900 30 1 IKEF C=C(C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 137361752 RDDMGNKOUXELPS-HRVUSHIQSA-N 444.700 6.031 30 1 IKEF CCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 261178922 VOYFIXGQWBFAOU-YALZGCRRSA-N 442.796 9.443 30 1 IKEF CO/N=C(\F)c1cc(/C(=C\CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC 653825888 JNTVLAGSLNLMLJ-WTXWQOEVSA-N 448.498 5.299 30 1 IKEF Cc1cc(Br)cc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963189079 BYMBKORFVODETG-JWQCQUIFSA-N 431.377 6.144 30 1 IKEF CC[C@@H](C(C)C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772627544 WYBKKEVAPGOHJU-RYWLMXRFSA-N 428.701 7.012 30 1 IKEF COc1cc([C@H](CC=C(C)C)SC(=O)C=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857629735 UXTRCHVFVMVYFN-DUFILVHHSA-N 444.553 5.254 30 1 IKEF C#Cc1cccc(Nc2cccc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1 1911573707 FUCZYDBKFNOERW-UHFFFAOYSA-N 432.520 5.408 30 1 IKEF CCCCCCCCC=CCCCCCCCC(=O)OCC(=O)COP(=O)(O)O 2356321846 YZKFNNQAEBNCEN-UHFFFAOYSA-N 434.510 5.246 30 1 IKEF CC(C)CC[C@H]1C[C@H]2C[C@H](Cc3ccc(O)cc3CC#C[C@@H]3[C@@H](N)[C@H]4CC[C@@]23OC4(C)C)C1 2356360677 LNICBRALBDSBLW-FOKSKEFDSA-N 449.679 5.864 30 1 IKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCC[C@@H](C)C(=O)CC=C(C)C)c1 14499322 JPGDEUMQAOEBRT-REANKJARSA-N 440.624 6.835 30 1 IKEF CC(C)c1cccc(C(C)C)c1OS(=O)(=O)/N=C(\O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 28251140 YKLKWVPILPSFGW-DBXWQHBBSA-N 439.618 5.948 30 1 IKEF CCCCCCCCC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1 58506774 DCMASEXZHXJMLA-QFIPXVFZSA-N 446.513 6.352 30 1 IKEF CCCCCCCCCCCCSc1cccc([C@]2(O)NC(=O)c3cnccc32)c1 73163807 OGPFXDSJOOAYCF-RUZDIDTESA-N 426.626 6.031 30 1 IKEF CCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCCCC(C)C)OC(=O)CNC=O 86035443 SMEWLQMERHEMJK-VABKMULXSA-N 439.637 5.323 30 1 IKEF C=C([C@H](C)CCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255271398 UHHTVEKGXYQYHW-FKGUWVGXSA-N 426.729 8.025 30 1 IKEF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c2C1 587031107 ARERMMQICIEDES-UHFFFAOYSA-N 448.470 5.475 30 1 IKEF N#CC[C@@]1(c2ccc3c(c2)CCCC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338308 PNPUUQXKMGEGDI-BDYUSTAISA-N 427.475 5.578 30 1 IKEF CCCCCCCCCc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N[C@H]1CCCCC1=O 587631861 XRXXZSNVFJGWGT-IBGZPJMESA-N 434.983 6.495 30 1 IKEF C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OCC=C)c1 587803828 YABWDNWEQCNVBA-PEBXRYMYSA-N 432.333 5.341 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1 587906622 OBOHJTAAEJFBBA-UHFFFAOYSA-N 428.875 5.299 30 1 IKEF N#Cc1ccccc1S(=O)(=O)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 1772650979 NLGCLZGOTKMSDT-UHFFFAOYSA-N 440.524 5.746 30 1 IKEF O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1cccc(F)c1)c1ccc(Cl)cc1 1857747888 LOOHBJWOIYZNOV-OQLLNIDSSA-N 439.917 7.531 30 1 IKEF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N=C(N(C)C)N(C)C)n1 1857754818 YQDBHJCTOZTBCO-UHFFFAOYSA-N 442.592 5.353 30 1 IKEF C=C(C)[C@H](C)CCC[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356375698 IYFMNNLOKDUOKG-LIIHPMGPSA-N 426.729 8.169 30 1 IKEF C=C1CCC=C(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O[C@@H]1O[C@H](C)C(=O)[C@@H](OC(=O)C(C)=CC)[C@H]21 2356479965 KHODMBPNDVATHO-MZRLLNKNSA-N 430.585 5.158 30 1 IKEF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356854288 RNIWMCWDERIKJG-HJSJHLNGSA-N 432.626 5.505 30 1 IKEF CC(C)(N)C#Cc1ccc(Cl)c(C(=O)c2ccc(Nc3ccc(F)cc3F)nc2)c1 27183916 HYEXMDDMDSQCNP-UHFFFAOYSA-N 425.866 5.077 30 1 IKEF C=C1/C(=C\C=C\[C@H]2CCC[C@H]([C@H](C)CCCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O 29249779 HSGWQBOTCDEPTA-SKQKAZPUSA-N 446.716 6.731 30 1 IKEF CC(C)=CCC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 36351376 IEIJIJFCWKQCEX-VPFPCARXSA-N 442.728 9.027 30 1 IKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1COC(C)C 206825599 XXXWNJUWEVISFR-UHFFFAOYSA-N 426.520 6.090 30 1 IKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(CO)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 257620711 XHOGEOQSRLNKKB-VJWJONKKSA-N 442.728 6.997 30 1 IKEF endogenous,in-man Cc1ccc(C(=O)/C=C/c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 587965903 QEPRYBHADZHEFL-VOTSOKGWSA-N 425.204 5.429 30 1 IKEF COc1cccc2c3c(cnc12)CCN[C@@]3(CCCCC#N)c1ccc(C(F)(F)F)cc1 963054549 IBJWWLFJOFJLLL-DEOSSOPVSA-N 439.481 5.735 30 1 IKEF O=C1C2=C(Nc3ccccc3S[C@H]2c2cc(O)cc(Br)c2)c2ccccc21 1857589150 WKVBOFRZCSZMFS-QFIPXVFZSA-N 436.330 6.021 30 1 IKEF C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]32C)[C@H]1CCC(O)=CC(C)=O 2356343059 LAWKPPMBEOJCIZ-JRJSASDPSA-N 430.629 6.554 30 1 IKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C)CCC(=O)C[C@@H]3CC[C@]12C 2356721848 QIMPSOXWCKBEBD-UELIXLOHSA-N 446.672 5.140 30 1 IKEF C#CC=C[C@@H](O)CCCCCCCCCCCCCC=CCC#CCCC=C[C@H](O)C#C 2356798740 SVACVAMHPMITNN-LOYHVIPDSA-N 436.680 6.888 30 1 IKEF Cc1cc2c(c(/C=N/c3ccc(N(C)C)cc3)c1)O[C@]1(C=C2)Oc2ccccc2C(=O)N1C 1858527 XKROPRONWCRSQQ-ADTIMHKYSA-N 439.515 5.036 30 1 IKEF C=CC[C@H]1[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]12 13602247 GSFDFZOSYZNZOA-GLTPQVNESA-N 428.745 8.271 30 1 IKEF C/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1cccnc1 26027023 BEQOMUMUYUCLGG-GOPJUIEXSA-N 444.531 5.222 30 1 IKEF CC1=C(c2nc3cc(C#N)ccc3n2C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45252891 VUQWTXMZRMXJML-OAQYLSRUSA-N 435.318 5.394 30 1 IKEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O 95556774 LCDPGALFBOQNJT-UHFFFAOYSA-N 426.476 5.448 30 1 IKEF COc1ccc([C@@H]2C/C(=N/OCc3ccccc3)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C)cc1 103283000 XZOFKZNSGNSMMC-NYWOTCJHSA-N 444.575 6.031 30 1 IKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2ccc(C)s2)/C1=C(\O)OC(C)C 104084821 CEUAROQVJUWLET-SUQOVUKSSA-N 427.591 6.272 30 1 IKEF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3[C@H](O)C[C@@]21C 138573690 YPYBLTOYZVZXGX-GGXFAZHCSA-N 428.657 5.801 30 1 IKEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCCC3)c2n1 205096439 HNXRZHIUZWTFDP-UHFFFAOYSA-N 427.533 5.364 30 1 IKEF C/C=C1\C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C 255221843 JUHDBRLYJDFSRN-BIWFHOOTSA-N 441.656 6.392 30 1 IKEF CCCCCc1ccc(-c2cn([C@H]3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)nn2)cc1 299823857 BOMZXGCEJNCDBG-SANMLTNESA-N 441.531 5.204 30 1 IKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/Oc5ccc([N+](=O)[O-])cc5)CC[C@@H]4[C@H]3CC[C@@]21C 299849794 YIROJVKNNZIKQQ-CJRLTNCCSA-N 434.536 5.267 30 1 IKEF Cc1ccc(C2=NN(c3nc(-c4ccc(C#N)cc4)cs3)[C@H](c3ccc(F)cc3)C2)s1 299855669 BFCDHZJKRGNSJI-QFIPXVFZSA-N 444.560 6.547 30 1 IKEF Fc1ccc(-c2ccccc2-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1F 587145584 NLDJASVUVXJWBD-UHFFFAOYSA-N 425.307 6.224 30 1 IKEF CCCCCCCCOc1cc2nc(/C=C\c3ccc(N)cc3)[nH]c2cc1Br 587251388 FTFJJRWPHWEUDI-RAXLEYEMSA-N 442.401 6.817 30 1 IKEF CCCCCCCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351448 GMPDMVHIAISWFO-XRKRLSELSA-N 446.562 7.536 30 1 IKEF CCCCCCCCCCCCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442585 LYKBNKBEQQCDRB-UFHPHHKVSA-N 428.657 8.073 30 1 IKEF CCCc1c(O)ccc2c1O[C@](CCc1ccccc1)([C@@H](C#N)c1ccccc1C)CC2=O 587470287 RRHYZVZHHFSXBA-SVEHJYQDSA-N 439.555 6.297 30 1 IKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 587902588 ZLJOZBGDVIWSKI-UHFFFAOYSA-N 427.283 5.679 30 1 IKEF COc1cc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c(OCC=C(C)C)c1 1857747644 ACEXWKTXIWNYMH-JXMROGBWSA-N 431.326 5.707 30 1 IKEF C=C1[C@H]2[C@H](C=O)[C@]3(O)[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)CC[C@H]1O 2356443854 AYOKVOHXEHGCDW-YIDNESEFSA-N 444.700 6.031 30 1 IKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@]2(C)[C@@H]1C 2356540755 JHLGPIIIEPAGHP-UCWVLIARSA-N 440.756 8.415 30 1 IKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2C[C@H](OC(=O)CC=C(C)O)[C@H]1C3 2356573492 PBWMJHXAKJRFOW-JZWMQBBNSA-N 430.585 5.502 30 1 IKEF CC[C@@H](C[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356578283 LXRLKMAYPPIRJM-BGJYHGQLSA-N 428.701 7.204 30 1 IKEF