smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1CC1=C(Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2)CCCC1=O 27322293 COEVDPWUZRPZIC-INIZCTEOSA-N 417.509 4.217 30 1 HIEF O=C1/C(=N\O)c2c(-c3ccc(F)cc3)cccc2N1Cc1cc(F)cc2c1OCOC2 43079471 YXKZEQAWFCISFY-QLYXXIJNSA-N 422.387 4.223 30 1 HIEF CC(C)(C)OC(=O)[C@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73403002 BPPNLGVJSMFVTJ-QGZVFWFLSA-N 409.873 4.047 30 1 HIEF Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(F)c1F 473194482 KUQOIFYJWMOJQO-UHFFFAOYSA-N 419.384 4.272 30 1 HIEF CN(CCC#N)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587571920 MZIVQYYFLGJPHZ-QPPBQGQZSA-N 400.434 4.445 30 1 HIEF O=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@@H](c2cccnc2)/C1=C(/O)c1ccccc1 104009100 NGYITGACQJHYPE-FEYWKWKCSA-N 423.472 4.227 30 3 HIEF COc1cc(C#N)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@H]5CC(=O)O)no2)c1 84655169 AZYAJMFHTIYLEC-ZDUSSCGKSA-N 414.421 4.270 30 1 HIEF COC(=O)/C=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894128 ANNLKSPWJKSJSV-RMKNXTFCSA-N 420.267 4.029 30 1 HIEF CO[C@]1(N)Oc2ccc3ccccc3c2[C@@H](c2ccccc2)[C@@]1(Br)C#N 1857620651 YBLRFLXNHGRSQY-HKBOAZHASA-N 409.283 4.280 30 1 HIEF COC1=CC(=O)c2c(c(COc3c(Cl)cc(Cl)cc3Cl)cn2C)C1=O 13557524 OIMNVVRHCJDMFD-UHFFFAOYSA-N 400.645 4.474 30 1 HIEF N#C[C@H](c1ccncc1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 27415100 OCUHBVDILXASAC-RUZDIDTESA-N 410.521 4.013 30 1 HIEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)C(C)C)[C@@H]1[C@H]2OC(=O)CC(C)C 34430859 GCXCMYAMTCXPDI-ZMLBSWEPSA-N 420.546 4.068 30 1 HIEF NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1 45389698 RRMHTAUXLMYPTM-FYJGNVAPSA-N 402.239 4.054 30 1 HIEF C=CCOCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72171902 KZOWUPDSLMZSRF-JOCHJYFZSA-N 418.493 4.114 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)ccc(C#N)c2N(C)C)N1 587717587 GGJJRDUSNIUCOO-MLCYQJTMSA-N 406.274 4.289 30 1 HIEF Cc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1 587889055 FAABCTWVMKMSOU-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF CCCNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894470 LLFSJXYEMSNCNV-UHFFFAOYSA-N 407.316 4.343 30 1 HIEF COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)NC(C)C)ccc1O 29128601 PSQFAGXZJPMOPV-LYINWTKYSA-N 409.482 4.293 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](c1ccccc1)NCC(=O)N2 587909070 PFPCTVHSOGVXEG-XMMPIXPASA-N 402.881 4.380 30 1 HIEF N#CCCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772619604 XFAZSMOIOGOBEA-UHFFFAOYSA-N 400.360 4.474 30 1 HIEF C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)CCc2ccc3c(c2O)C=CC(C)(C)O3)c1O 2356306101 CZJJGJLKKUCTKN-OAQYLSRUSA-N 424.493 4.283 30 1 HIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@]23C)C1 2356569006 HNGLSAZJLQWHMF-BCFYGZNGSA-N 417.546 4.428 30 1 HIEF CC1=C2C(=O)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 103173368 XTNZUJAWYJIUPN-WKWNSBFHSA-N 423.597 4.389 30 1 HIEF COc1cc(Oc2ccccc2C#N)ccc1C(=O)NC1CC(C)(C)NC(C)(C)C1 169341295 IITDEFWTTFZNJK-UHFFFAOYSA-N 407.514 4.398 30 1 HIEF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C(F)(F)C1 587132125 KMVZEIZCQZSSCB-NSHDSACASA-N 416.350 4.423 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 587904946 FNOHYWXSRPCDJZ-PEYKTXOXSA-N 403.865 4.060 30 1 HIEF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(C#N)cc(Br)c4[nH]1)(C3)C2 587949887 MDZVERIHWXCXNQ-LWYUSKRHSA-N 414.303 4.351 30 1 HIEF CC(C)CCCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC#CCO 2356498499 XHUCVXPLRGMGKS-NXCFDTQHSA-N 420.634 4.352 30 1 HIEF C=C1[C@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O 2356542121 UROJLZLBFBJHLR-IQMFZBJNSA-N 401.503 4.008 30 1 HIEF CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1 4871513 UXFFJBKIDMSYSC-QJOMJCCJSA-N 411.443 4.174 30 3 HIEF COc1cc2cc(CN3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)[nH]c2c(OC)c1OC 38798180 JFLCODPILORSQA-SGANQWHYSA-N 416.477 4.047 30 1 HIEF N#C[C@@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95667904 DZACXAACFGTRRI-VJBWXMMDSA-N 407.489 4.187 30 1 HIEF C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@H]4[C@]5(CCC[C@@]4(C)C(=O)O)O[C@]25CC[C@@H]1C3 525915087 AARCBQSVLWIXHM-DGTMIGHGSA-N 400.515 4.413 30 1 HIEF biogenic COc1ccc(-c2nn(CCC#N)cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587390062 FRYKASVWYGKDCQ-NRFANRHFSA-N 402.454 4.070 30 1 HIEF COC(=O)C[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884551 MMMSKCKFPVIMIH-HNNXBMFYSA-N 418.320 4.370 30 1 HIEF O=C(O)CSCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897023 PUTNLMVNIKVAEB-UHFFFAOYSA-N 422.333 4.022 30 1 HIEF CCOC(=O)Cn1nc(C(F)F)c(C#Cc2cc(Cl)ccc2OC)c1C1CC1 587915045 QRNAQAXJYZVZCA-UHFFFAOYSA-N 408.832 4.323 30 1 HIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(COC(=O)CC(=O)OC)CCC[C@@]3(C)[C@H]2CC1 2356548820 GMVLPNUKNBYSLA-OVRNRUDKSA-N 404.547 4.199 30 1 HIEF C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 14780842 RQNQKHOOFUCYRD-PZJWPPBQSA-N 424.493 4.498 30 1 HIEF biogenic CCN1CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)/C=C/c2ccc(OC)cc2)C1 31852368 JYLZSDOALDKVPO-ZSDRBFKPSA-N 421.537 4.072 30 1 HIEF COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CC[C@H](NOC(C)=O)C3)cc1 40511465 IHYKWEIOYZLOQH-KRWDZBQOSA-N 411.889 4.126 30 1 HIEF C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)C2=C3CC(=O)C(=O)C(Br)=C3O[C@]21O 169724356 SJPDZULTFHQDJA-ZRSFUIQOSA-N 423.347 4.413 30 1 HIEF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CC#N 587572423 PFALOHSCDZLUMK-XUZZJYLKSA-N 401.418 4.344 30 1 HIEF COC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587811522 NQHMHCLXPQYLKS-YBTHPKLGSA-N 402.263 4.093 30 1 HIEF O=C1Nc2cc(Br)c(Br)cc2/C1=C1/Nc2ccccc2C1=O 1772579736 FAROQGONMLKPOO-YPKPFQOOSA-N 420.060 4.183 30 1 HIEF CCc1ccc(-c2nn(C)c(OCc3ccccc3/C(=N\OC)C(=O)OC)c2C)cc1 103172714 JATJFMGQBDCGAB-XTCLZLMSSA-N 421.497 4.060 30 1 HIEF Cc1nc(C)c(C(=O)Nc2nnc(C(F)(F)C(F)(F)C(F)(F)F)s2)s1 103179314 VNSNJBZKJINATO-UHFFFAOYSA-N 408.324 4.153 30 1 HIEF Cc1ccc(C/N=C(\O)CSc2nc3nncc-3c(O)n2-c2ccccc2)cc1 103671555 QPKDXLRCGGBAJM-UHFFFAOYSA-N 405.483 4.030 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#CC(C)(C)O)s2)N1 587848985 QLVRMKNDUGMYLG-ZMZPIMSZSA-N 408.336 4.396 30 1 HIEF Cn1nc(Cl)c2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587896125 NYUDYGMSSNQZHC-UHFFFAOYSA-N 424.690 4.383 30 1 HIEF COc1cccc([C@]2(CCCCCC#N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963474091 UNNWKIASIUFZFC-URXFXBBRSA-N 408.498 4.026 30 1 HIEF C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](OC(C)=O)C[C@@]2(C)CC[C@H]1O)C3(C)C 2356697734 NLBZBKRWTPENNJ-AWIGMLKBSA-N 404.547 4.340 30 1 HIEF CCO/N=C1/C=N[C@@H](C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28967289 DRMSXQKPQVSJJN-VLKICEKPSA-N 411.346 4.222 30 1 HIEF CC(C)=CC[C@@]12CC=C(C)COc3cccc4c3C(=O)[C@@](C(=O)C=C1C)(C2=O)[C@H]4O 2356600160 BZRFHSYEMGWQQT-GPUOULLFSA-N 406.478 4.072 30 1 HIEF C=C(C)CC1=C(O[C@H](C)C(=O)O)C=C[C]2C1=C1C=CNc3c1n2c(=O)c1ccccc31 2356831723 CVOXDDCAMNYDLP-CQSZACIVSA-N 413.453 4.368 30 1 HIEF N#Cc1cc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)ccn1 40421244 KNGOIMNXZYBQJL-UHFFFAOYSA-N 424.468 4.069 30 1 HIEF CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2CO)s1 95897976 RNSZEVYHOZMUTG-RJGXRXQPSA-N 405.567 4.494 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)cc1[N+](=O)[O-] 587874557 BOHAYVOEMXSSGN-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF CCC/N=c1\c(/N=C(\O)[C@@H]2CC(=O)N(c3ccccc3)C2)c(O)oc2ccccc12 103637168 QCCXBMQFWBVRIO-SXDATVTGSA-N 405.454 4.090 30 1 HIEF CC(=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O)CC[C@]1(C)CCC=C(C)[C@H]1C 2356655193 ZSZJXLIMGWEGIK-MWTRTKDXSA-N 401.503 4.008 30 1 HIEF CCc1nc2c(OCc3ccc(C#N)cc3)cccn2c1N(C)C(=O)c1ccco1 61902294 RWMCBNSWTRNYOL-UHFFFAOYSA-N 400.438 4.217 30 3 HIEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2Nc2ccccc2)c1 95583282 YSLUEBGGQLLQIQ-HXUWFJFHSA-N 423.476 4.306 30 1 HIEF CN1C(=O)/C(=C/c2cnccc2C(F)(F)F)S/C1=N\c1cccc(C(=O)O)c1 96910648 XHAPIWKODJIQQU-WLIXUEEXSA-N 407.373 4.032 30 1 HIEF O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)NO 299836659 OGBAZHNECQVHOY-UHFFFAOYSA-N 416.425 4.008 30 1 HIEF C=CC[C@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993253 WEVATLPHFKBEOR-GJZGRUSLSA-N 413.429 4.041 30 1 HIEF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(C[C@H]2CO2)c1=O 29210289 WMVPYTKZLJROOW-KRWDZBQOSA-N 415.276 4.486 30 1 HIEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(C(F)(F)F)cc3)c2C)C1=O 95591341 QQPMASZBJFLABG-WOJGMQOQSA-N 418.415 4.463 30 1 HIEF Cc1ccc(N2CCc3ncnc(NCc4ccc5cccnc5c4)c3C2)c(C#N)c1 148536703 PZMBMCKGANNYSX-UHFFFAOYSA-N 406.493 4.380 30 1 HIEF C=C(C)[C@@H](O)CC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CCC(CO)=CC1 253868664 DKSGHWFSPWAVLA-RHBJJREVSA-N 418.574 4.404 30 1 HIEF COc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)nn1-c1ccccc1F 587155113 ANOHCXASCZSNQY-UHFFFAOYSA-N 401.323 4.454 30 1 HIEF COc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587728911 BMWMIFFBJKWPLS-MPBGBICISA-N 419.294 4.297 30 1 HIEF O=C(O)[C@H](CC(=O)[C@H](S)Cc1ccc(Br)cc1)Cc1ccccc1 1772573347 AHQCOPKDZQVSSW-MAUKXSAKSA-N 407.329 4.193 30 1 HIEF COc1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2Cl)cc(OC)c1OC 1857655602 NWJPWQAZAHVFPA-OEAKJJBVSA-N 408.241 4.194 30 1 HIEF COc1cc(-c2cc(/C=C/C(=O)c3ccc(F)c(F)c3)[nH]n2)cc(OC)c1OC 1857749036 UBQXPKFQGOYNLH-FNORWQNLSA-N 400.381 4.277 30 1 HIEF C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)[C@H](CCCO)[C@@H](OCC)O1 12482741 ZTJMBAUUSGXQHO-JKSBSHDWSA-N 402.512 4.380 30 3 HIEF COc1ccc([C@H]2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 104032363 RPXIIBIBFKRSMH-AGGMBTAESA-N 400.434 4.025 30 3 HIEF CC1(C)C=Cc2c(cc3c4c2oc2ccccc2c4nn3CCOS(C)(=O)=O)O1 26577409 GHHZIBDQYRIBRF-UHFFFAOYSA-N 412.467 4.096 30 1 HIEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc(F)cc1 103293310 TUGZGEOKOKNKIC-MDZDMXLPSA-N 411.473 4.467 30 1 HIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1cc(OC)c(OC)c(OC)c1 103543503 IUMMPPZSCCOQLM-FQEVSTJZSA-N 413.470 4.250 30 1 HIEF O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN1CCCCC1 169307368 NWGZINSGNJAOJQ-KKYBGSMBSA-N 421.566 4.137 30 1 HIEF Cc1c(N=C(S)N=Nc2c(O)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 253966674 HASQSUKNWAKCIU-UHFFFAOYSA-N 406.471 4.373 30 1 HIEF N#Cc1nc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c2nc1C#N 586998736 PDODMTUAFPSBNB-VURMDHGXSA-N 417.226 4.289 30 1 HIEF Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(C(=O)O)c2o1 587888772 NSRUXOQHSXEXHB-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c(Cl)c1F 587892382 RDSFAERUVBQNPH-UHFFFAOYSA-N 403.643 4.218 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCOCC2)c(C(F)(F)F)c1 587913723 DTPXHZXRWPBVMV-UHFFFAOYSA-N 423.818 4.240 30 1 HIEF CC#Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587953170 GUOKRKGQBYNDJQ-UHFFFAOYSA-N 410.385 4.216 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc3cc[nH]c3c1)=CCC[C@@]1(C)O[C@H]21 1857629177 LSZAESRQHNHVQX-IKQBDLNTSA-N 407.466 4.080 30 1 HIEF CC(C)C=C[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 2356777834 DUYPETLZUJYPDT-WXNUYZGLSA-N 416.602 4.494 30 1 HIEF CC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(OCC4CC4)nc3C#N)C2)cc1 96172894 ORTKVZKXESTNEO-MRXNPFEDSA-N 405.498 4.092 30 1 HIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@@H]1C(=O)C=CC(=O)[C@H]21 102053866 GYSUJHLNYPKMAS-IQWLUSMVSA-N 406.522 4.168 30 1 HIEF CCC1=N[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1CC21CCC(OC)CC1 169708707 AEEPSMNZRMEZBF-VZTJNBFISA-N 413.525 4.126 30 1 HIEF CCC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1 299857964 PDQKEQLKPQERPS-PYCFMQQDSA-N 418.515 4.417 30 1 HIEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993252 WEVATLPHFKBEOR-CABCVRRESA-N 413.429 4.041 30 1 HIEF CC(C)c1ccc(CCCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1 40974233 PYESGOUFJMVZTF-MNEFBYGVSA-N 409.617 4.443 30 1 HIEF COc1cccc(-c2nc3ccc(/N=C(\O)c4cc(C(C)(C)C)nn4C)cn3n2)c1 82081673 XSBWIXTUEVMLQK-UHFFFAOYSA-N 404.474 4.072 30 1 HIEF Cc1cc(Br)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889611 PJMMMMVMLFEGLB-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF N#Cc1ccc([C@]2(c3ccc(Br)cc3)NCCc3ccc(O)cc32)cc1 963343376 UXEQISZFMZJIRJ-JOCHJYFZSA-N 405.295 4.464 30 1 HIEF C[C@@H]1OC2=C(C(=O)[C@@H]1C)[C@@H]1OC(=O)C=C(c3ccccc3)[C@@H]1C1=C2C=CC(C)(C)O1 2356620661 AURANRRSUJGVOJ-HCQINIGASA-N 404.462 4.122 30 1 HIEF CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1cccc(O)c1 263591545 PIUUJWICZDNLGV-AZTPYQPHSA-N 413.524 4.395 30 3 HIEF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cccc(C#N)c2)cc1 100108934 KZGDUPVRHRQTLE-YXFZHOHLSA-N 424.504 4.206 30 1 HIEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(F)(F)CC1 141356140 NSPCVZWNYCBBFE-HSZRJFAPSA-N 408.452 4.322 30 1 HIEF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587159281 WVYJHONGDBBRGI-UHFFFAOYSA-N 422.441 4.050 30 1 HIEF C#CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587789247 BTJVNASRQGWWFD-MPBGBICISA-N 404.279 4.232 30 1 HIEF CC(C)CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587897296 WFVXHLQBTJYGHG-UHFFFAOYSA-N 408.354 4.242 30 1 HIEF Cc1sc(-c2ccc(C#N)cc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1 1857651762 CTQJRALGBZUXKM-UHFFFAOYSA-N 410.543 4.439 30 1 HIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(OC3CCNCC3)c2)c1 34389683 YTUIXMNCLJHWPZ-DEOSSOPVSA-N 405.542 4.254 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)[C@H]2CO2)C[C@@H](O)C[C@@H]1O 38791571 CKMUTKJMMMBQHA-HRNDQTQUSA-N 416.602 4.303 30 1 HIEF Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1ccc(Cl)c(Cl)c1 95576414 DWQGLLAUNIGIKL-UHFFFAOYSA-N 421.259 4.341 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCC(C)(C)CC3)c2)cc1 113411668 RFWSWYVYKGNLNF-HXUWFJFHSA-N 416.565 4.416 30 1 HIEF C#CCOc1c(OC)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587790101 FHYBDQZKXJQZCP-CWTRNNRKSA-N 404.279 4.232 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C=O)Cc1cc(C(=O)OC)c(O)c(OC)c1O 1772583708 DZEFMOSHABHQAP-IWFYKTFHSA-N 416.514 4.413 30 1 HIEF C#Cc1cccc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]c2=Nc2ccc(O)cc2C)c1 1857546636 GCGHAJQOEQTCMF-UHFFFAOYSA-N 411.421 4.442 30 1 HIEF CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]1(C2)OC(C)=C(C)C1=O 1857613389 YOGNRMVKJKSFPY-DAOPMYJZSA-N 400.471 4.360 30 1 HIEF CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1 6716823 ZXEYXJKZEQUHBP-UHFFFAOYSA-N 420.491 4.029 30 1 HIEF C=CCN1CCN([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1 22870996 BYUQJNUSTSPWIV-VWLOTQADSA-N 421.585 4.070 30 1 HIEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2cccnc2)cc1 73240692 YZJFWJYBSYEYAV-JLHYYAGUSA-N 421.478 4.001 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3)cc1 95877919 IJWNTZYUIIICBB-LNBJVWSJSA-N 423.516 4.144 30 1 HIEF CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CC2 587519175 WGEUQRVCNIFKST-UPCLLVRISA-N 408.498 4.192 30 1 HIEF N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c(C(=O)O)c2C(F)F)c1 1857636691 SZWTURRRODKIQG-UHFFFAOYSA-N 421.299 4.122 30 1 HIEF CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C#N)cc2)N1S(=O)(=O)c1ccc(C)cc1 61947027 YBDYODXKOGJTIJ-KNQAVFIVSA-N 424.522 4.182 30 3 HIEF O=C1C=CC=C/C1=C1/C[C@@H](c2ccc(Br)cc2)N(C(=O)c2ccccc2)N1 103918362 HRNLFQNSHQUYFD-PKTISDMASA-N 421.294 4.490 30 3 HIEF Cn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O 14944015 DQIAGGKYNXANEY-UHFFFAOYSA-N 410.433 4.008 30 1 HIEF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCC(C#N)CC4)ccc32)cc1 28818050 DTYOTXLNOUBXKR-SANMLTNESA-N 419.569 4.277 30 1 HIEF COC(=O)C[C@H](c1ccccc1C#N)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159789 JCKHPWKWRZEALF-FYYLOGMGSA-N 407.514 4.029 30 1 HIEF CCC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(CC)nn1C 103170292 LIFDVXVYMLDIGW-UHFFFAOYSA-N 416.481 4.225 30 1 HIEF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)cc1 586931299 QARWOFDLFFHSPN-UHFFFAOYSA-N 402.479 4.235 30 1 HIEF COc1cccc(N/C=C2\C(=O)CC(C)(C)C[C@]23NCCc2c(C(=O)O)cccc23)c1 963129507 GAGIBJCSFIFHNO-GNHCGYKESA-N 420.509 4.120 30 1 HIEF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cc[n+](CC(=O)O)cc3CC[C@@H]12 38629246 BNRAADDMBWUNTC-RMNHWBOMSA-O 414.566 4.048 30 1 HIEF CC(=O)O[C@]1(C)CCC(=O)/C(C)=C\[C@@H]2O[C@H]1[C@H]1[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]1C(C)C 140551712 NOLWVVAWLQNHLJ-FQJATJDNSA-N 420.546 4.005 30 1 HIEF N#Cc1nc(Cl)cc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12 586922549 WAQUCDBRDYRAFA-UHFFFAOYSA-N 408.870 4.124 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2c1 587086664 GAVHNNJWPFHOBT-UHFFFAOYSA-N 421.631 4.170 30 1 HIEF CCOc1ccccc1[C@](N)(c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(F)(F)F 587093432 UJYVMAPBQYHTOJ-INIZCTEOSA-N 407.289 4.283 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc3c(c2)OCO3)N1 587729176 BVHREVOHYVVMAG-JEOXALJRSA-N 403.251 4.008 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C2=C[C@@H](c3cccnc3)NN2)c1 587901923 AEXNTODPNQXJRD-FQEVSTJZSA-N 403.869 4.039 30 1 HIEF CC(C)N1CCN(C2=C(Nc3cccc(Cl)c3)C(=O)c3ccccc3C2=O)CC1 169304051 LQCKQLAZCPSKNN-UHFFFAOYSA-N 409.917 4.069 30 1 HIEF C#CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587792018 KSXPLEFNZQPNCX-ODXCJYRJSA-N 404.279 4.232 30 1 HIEF CC[C@H]1SC(=N/N=C/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O 1857608183 KLEUBAPJNMSHHT-LASGFXPTSA-N 407.455 4.075 30 1 HIEF CCCCCCCCCC(=O)C[C@@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@]1(C)O 2356722216 AJKGLEOTKABQHD-AUSIDOKSSA-N 404.503 4.235 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(OC(=O)CC(C)C)C=C[C@@](C)(O3)[C@@H](O)C[C@H]12 2356793628 KQXYVBAPCRRWLX-DSENQBPNSA-N 416.558 4.362 30 1 HIEF CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccsc2)cc1 59260919 WPWCCFZTJJLWKB-QGOAFFKASA-N 404.557 4.193 30 1 HIEF O=C(O)CCc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878476 GUYOWJUSXKZMJZ-UHFFFAOYSA-N 424.711 4.374 30 1 HIEF CC(C)(C)Nc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879932 LHGGUUNIDVIVFG-UHFFFAOYSA-N 404.341 4.496 30 1 HIEF CCCC/N=C(\O)CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12 34855227 RURYMCOUDUYNCC-LJQANCHMSA-N 420.538 4.378 30 1 HIEF C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OCC)O[C@@H](c3cccc(Br)c3)[C@H]12 49785263 SKQQEEXRARTOLB-WVXKDWSHSA-N 421.331 4.342 30 1 HIEF C#CCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21 202844149 RGWRDOZZBWUABV-UHFFFAOYSA-N 415.401 4.116 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ccc1O 587878721 QZTMTALNWGXYGG-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF CC(C)Oc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879904 KDHXCPKKSBQSOI-UHFFFAOYSA-N 404.293 4.304 30 1 HIEF N#Cc1c(S)nc2c(c1-c1ccco1)[C@]1(CCC2)c2ccsc2CCN1C(N)=O 962719454 WSXZIKMAQUXABW-NRFANRHFSA-N 422.535 4.080 30 1 HIEF CCCCCCCCCCCCC/C=C1\C[C@](CO)(COS(C)(=O)=O)OC1=O 34800366 INQQSUMOOZHWHV-DQYQWZCESA-N 418.596 4.268 30 1 HIEF COC(=O)CCCCC(=O)C1=C(C)/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C 40577061 VDHMTPZSYRMLDR-ATVHPVEESA-N 409.486 4.453 30 1 HIEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O 139373031 PXCJOWFOJDCRCO-UHFFFAOYSA-N 416.257 4.249 30 1 HIEF COc1cc2c3c(c1)O[C@](CC#N)(c1c[nH]c4ccc(Br)cc14)[C@@H](C2)C3=O 587416583 DGHMSJQTYUVRHF-BTYIYWSLSA-N 423.266 4.496 30 1 HIEF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CC#N 587731530 IHMWDGGYERLGEJ-YUNKPMOVSA-N 403.295 4.461 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(F)c1Cl 587892846 FPVOOPVFQXDOKA-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2C[C@H]2C(=O)O)c(F)c1 587894118 ABQDYNKDKAPWPA-IAGOWNOFSA-N 420.267 4.031 30 1 HIEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356707374 TZJWRWWJZFZJNC-CZRCWOFFSA-N 402.531 4.239 30 1 HIEF C=CCc1cc(OC)c(O[C@@H](C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 40394405 JSSNQQJGEIXXRR-AWEZNQCLSA-N 416.470 4.108 30 1 HIEF biogenic C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)/C=C/[C@]1(O)C[C@H](OC(C)=O)O[C@@H]1OC(C)=O 85669067 XHYWPKBCOYBKDD-ZRZZHQHISA-N 420.546 4.271 30 1 HIEF CCOC(=O)[C@@H]1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl 169702585 HMWBVXRIMOMPSB-DDWGCSQLSA-N 409.829 4.066 30 1 HIEF COC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587874658 FFXMCLOQEZVEFW-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21 1772580857 NBLSSEGFBNBJSM-UHFFFAOYSA-N 423.476 4.296 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H]([C@H]4COC(=O)C4)[C@@]3(C)CC[C@H]21 2356416774 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N#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1 118396653 MACBUYCJZAASKV-UHFFFAOYSA-N 422.492 4.423 30 1 HIEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)N1 169299949 BWKBENSALDRHJU-KOUHRCEDSA-N 404.539 4.064 30 1 HIEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)cc1C=O 587877422 JOESMAMOLYGXRT-UHFFFAOYSA-N 410.684 4.178 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(OC(F)F)c1 587892244 ONYKNPZNRPIYMA-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1C(=O)O 587917629 NUUPYEOUYUNRCO-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF O=C(O)c1cccc2c1CCN[C@@]2(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F 963135012 VLGZHCVPRXRSEY-SNVBAGLBSA-N 413.211 4.121 30 1 HIEF COc1ccc(Cl)c2c1CCN[C@]2(C)c1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1 963257426 KBGOKDRCNOGDAY-NPMXOYFQSA-N 413.754 4.057 30 1 HIEF CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3cnccc3n12 1772627399 MFPKKEHVDVZEKE-UHFFFAOYSA-N 424.430 4.461 30 1 HIEF CC(=CCC1=C(O)C(=O)C(C)=C(Cl)C1=O)[C@H](O)C[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C 2356862831 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CO[C@](C)(C=C[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C 2356435658 JLTZJSMHAJUVNI-ZINWPISNSA-N 414.586 4.368 30 1 HIEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1 13729060 QHIGLBPANWMVOO-GRBCXPRBSA-N 408.505 4.031 30 1 HIEF COC(=O)C[C@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 31905412 XGWHBQUKHSXNBJ-HKSJRABMSA-N 414.398 4.185 30 1 HIEF Cn1cnc2c(C#N)nc(-c3ccc(OCc4cccnc4)c(C(F)(F)F)c3)cc21 58538208 YAMLXUWLQZQANA-UHFFFAOYSA-N 409.371 4.500 30 1 HIEF Cc1csc([C@@](O)(Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C(F)(F)F)n1 587095173 YQWOJJFBAJLQNV-ZDUSSCGKSA-N 413.318 4.478 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587720096 MNRSWUMSNBVTAQ-QPFGOUBPSA-N 408.202 4.131 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587749430 XXYQYWGMPXBEPO-VOJFVSQTSA-N 404.239 4.188 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cccc1OC(F)(F)F 587891416 CWEGMZVTRPMEKH-UHFFFAOYSA-N 418.198 4.308 30 1 HIEF COc1ccc2cc([C@H](C)c3nnc(S)n3/N=C/c3ccc(O)cc3)ccc2c1 1857764089 DVLQVUDXBQKALS-WQEJZQBCSA-N 404.495 4.468 30 1 HIEF CC#CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12 1911571993 IPBWLBLHCJIENV-UHFFFAOYSA-N 408.408 4.167 30 1 HIEF CCCC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@H](C)CO[C@@]31C 2356609873 OHZHMWYSORYJOB-VAZJQTJQSA-N 402.531 4.008 30 1 HIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc3ccccc3c2)cc1 71330415 JHHKFVMPLCXAKA-ZHRRBRCNSA-N 401.462 4.107 30 1 HIEF CN(C)Cc1cc(/C=C2\CC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O 96924021 VDMBXRLLXGRDKR-AYKLPDECSA-N 406.526 4.051 30 1 HIEF CCN(CCO)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1 101554751 UBLUCOHGNHINJX-TYKWCNGQSA-N 420.981 4.427 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587479682 UNYJWYYVQSAULM-NPMXOYFQSA-N 414.502 4.219 30 1 HIEF COc1ccc(Cl)cc1C#Cc1oc(-c2ncc(N)cn2)cc1Br 587912725 XEBJHYIHOHPRON-UHFFFAOYSA-N 404.651 4.143 30 1 HIEF 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424.324 4.436 30 1 HIEF CC1=CCC(C)(C)C=CC[C@]2(C)O[C@]34C=C(O)C(=O)[C@]3(C[C@@H]2C[C@@H]1O)C(C)=CO4 2356830019 JDGBKIDDVUAAPL-GILFWBMKSA-N 400.515 4.496 30 1 HIEF CCCCCCCC=CC#CC#CCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O 2356835256 KQBRMQHRZUFYTB-PMACEKPBSA-N 404.503 4.028 30 1 HIEF CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 49808027 GIHMXYOYVJYVBW-CQSZACIVSA-N 404.304 4.226 30 1 HIEF C/C(=C\[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21)NCC#N 587758447 XEUBNQRGMSCBDC-WQFSCDLMSA-N 414.322 4.383 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2cnc3ccccc3n2)N1 587777896 JOLCBARYMMHEDR-FYYVMTAXSA-N 414.278 4.089 30 1 HIEF C#CCOc1ccc(OC)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587796746 UZLVGSLPLCWKJQ-YUNKPMOVSA-N 404.279 4.232 30 1 HIEF COc1cc([C@@H](NCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)ccc1O 1772653670 MCGDPEYCNBSPKZ-JOCHJYFZSA-N 415.445 4.123 30 1 HIEF C=C1[C@@H](N(C)C)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356621754 OXUFUKZQFXWGDX-YNUDEXKWSA-N 400.651 4.464 30 1 HIEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1 13311374 TXMPVOYUEWSAFV-PEBXRYMYSA-N 414.454 4.233 30 1 HIEF endogenous,in-man CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)CSC1)[C@H]2c1ccc(F)c(Br)c1 40764444 IZKWODIPMUCFIS-ZIAGYGMSSA-N 424.291 4.275 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[C@@H](N)C3)c(C#N)c3ccnn23)cc1 45254353 FZNORGDYUIEFDQ-AEFFLSMTSA-N 404.518 4.339 30 1 HIEF CC1=NCCN1/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1 72185152 NQDWWSARFGIOOO-ROMGYVFFSA-N 402.454 4.323 30 1 HIEF Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nn3)nc2)cc1 118638106 ONORAHZIFZWHKB-UHFFFAOYSA-N 404.901 4.066 30 1 HIEF Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1 148484950 PFTSILFRTYLFOO-INIZCTEOSA-N 413.481 4.121 30 1 HIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)COC(=O)CCC(=O)O)[C@@H]2CC[C@@H]1C3 238758290 QRCWTENDAKYOOH-BFUQEHHDSA-N 404.547 4.334 30 1 HIEF CC(C)OC(=O)C1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CC(F)(F)C1 587131145 ZXVBUOSFPZRVRY-UHFFFAOYSA-N 413.293 4.231 30 1 HIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@@]23C)C1 28973714 HNGLSAZJLQWHMF-LQBJFXQCSA-N 417.546 4.428 30 1 HIEF in-vitro CCO/C(O)=C1/C(=O)CC2=C(C(=O)OC2)[C@H]1c1ccc(Cl)c(C(F)(F)F)c1 101027996 FVDXDGNIKKYREO-WKSPDDFDSA-N 402.752 4.075 30 1 HIEF C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nnc1-c1ccccc1 103231733 UJGBQBAIGBAQGM-MFKUBSTISA-N 407.499 4.060 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2nccc(O)c2c1 587895965 LVCKFHZJGZIEGJ-UHFFFAOYSA-N 403.240 4.097 30 1 HIEF Nc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cs1 587897798 VDBZCQBZRRXABD-UHFFFAOYSA-N 416.333 4.410 30 1 HIEF CCc1c([C@@H](C#N)c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O 40584565 IRAZTQNKDUIAKX-SFHVURJKSA-N 406.467 4.188 30 1 HIEF CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085477 QHZBDXDUZRSANX-QGZVFWFLSA-N 402.903 4.025 30 1 HIEF O=C(Cc1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21 95877392 PKNBENUQPLCKNO-RXWNPYQGSA-N 422.528 4.005 30 1 HIEF O=S(=O)(c1ncccc1-c1nc2c(C(F)(F)F)cc(F)cc2[nH]1)C(F)(F)F 587127413 TXYMSNJYCKKOFA-UHFFFAOYSA-N 413.274 4.076 30 1 HIEF CCOC(=O)c1cc(Br)c2nc(C=NOCc3ccccc3)[nH]c2c1 587190840 SRCGVUAKHVNQAH-UHFFFAOYSA-N 402.248 4.053 30 1 HIEF CCCc1sc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895337 CPJKDKOTZXLZAX-UHFFFAOYSA-N 410.322 4.416 30 1 HIEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4C(C)=CC(=O)C4=C(CO)CC[C@H]23)O1)CO 2356340612 TZGHSWATRGZYMQ-CRZFWEHNSA-N 400.559 4.123 30 1 HIEF CCn1cnc2sc(/C(O)=N/c3ccc(Br)cc3C)c(C)c2c1=O 2910877 FKJCUAOVHKEQPN-UHFFFAOYSA-N 406.305 4.494 30 1 HIEF O=S(=O)(NCc1ccco1)c1cc(/C(O)=N/c2cccc(Cl)c2)ccc1F 3022360 OVBZTKHJJINBNE-UHFFFAOYSA-N 408.838 4.187 30 1 HIEF CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)c(C)cc23)=Nc2ccccc21 13559470 OEDKLXGKALIGPD-HAVVHWLPSA-N 412.243 4.346 30 1 HIEF N#Cc1cccc(-c2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)c1 49036066 AMQWUBPMEUNWCK-UHFFFAOYSA-N 419.488 4.131 30 1 HIEF Cc1ccc2[nH]c(=O)c([C@H]3NC(=S)N(c4ccccc4)C4=C3C(=O)CCC4)cc2c1 103277957 YFEUFYDGYGCRDK-JOCHJYFZSA-N 415.518 4.279 30 1 HIEF CC(=O)/C1=C\Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O 169298294 NYZNNKMKRXQWHA-UVTDQMKNSA-N 419.440 4.315 30 1 HIEF Cc1ccc(-c2nc3ccccc3c(=O)n2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 299869734 VILBVDFPMOEXDD-UHFFFAOYSA-N 414.852 4.230 30 1 HIEF C=CCNc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587611704 JJCQJYPMRAWPRS-VGSWGCGISA-N 408.479 4.632 30 1 HIEF C[C@@H](Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587894339 GCYGFXACDIRHFL-ZDUSSCGKSA-N 422.283 4.106 30 1 HIEF C[C@@H]1OC2=C(C(=O)[C@@H]1C)[C@@H]1OC(=O)C=C(c3ccccc3)[C@H]1C1=C2C=CC(C)(C)O1 2356620664 AURANRRSUJGVOJ-WZHDTLIQSA-N 404.462 4.122 30 1 HIEF O=C[C@@H]1[C@@H]2CCN3CCCCC=CCC[C@@]4(O[C@H]14)[C@@H]1NCCCCC=CCC[C@]21C3 2356630522 UCGVBSMQUITHFU-LJXWIPRSSA-N 412.618 4.260 30 1 HIEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1 13311372 TXMPVOYUEWSAFV-FPTDNZKUSA-N 414.454 4.233 30 1 HIEF endogenous,in-man Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccc(C#N)cc2)n1 587579656 FEPHMCCKOPEQLC-SQJMNOBHSA-N 423.428 4.367 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)nc1F 587896008 MMRQQZRXNXGEBX-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2sc(CO)cc12 587898897 OIOCUVYGYKZFKT-UHFFFAOYSA-N 404.318 4.411 30 1 HIEF COc1cc2c(cc1OC)[C@]1(CC[C@@H](B3OC(C)(C)C(C)(C)O3)C1)N(C)[C@@H](C)C2 962572055 POCWKRZNUVKEGZ-XSSDXNQZSA-N 401.356 4.422 30 1 HIEF CCCCC=C[C@H](C)C=CC=C(C)[C@@H]1[C@@H](OC(C)=O)C=C(COCC)C(=O)[C@H]1O 2356785812 XQZWTTZTWBNIEU-MDTJBUOBSA-N 404.547 4.326 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C=O)Cc1cc(C(=O)OC)c(O)c(OC)c1O 2356789988 DZEFMOSHABHQAP-PQKADMFESA-N 416.514 4.413 30 1 HIEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1O 96914318 PULMEOOAOGBTBW-UHFFFAOYSA-N 409.877 4.372 30 1 HIEF CCCCCC#CC#C/C=C/C[C@H](C)C[C@H]1C[C@@H](C)/C(=C2/C(=O)[C@@H](C)N(C)C2=O)N1 238783178 UJRQFLBBBCLATN-KQKLLKRESA-N 408.586 4.228 30 1 HIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587190499 JMMIFIHDVAYTCO-MRVPVSSYSA-N 424.629 4.228 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Cl)c([N+](=O)[O-])c1 587874983 LXVMJJLACPIDBY-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF CCCNCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893724 ANLDVJFWIQXHOC-UHFFFAOYSA-N 407.316 4.343 30 1 HIEF C=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356670495 QCBUUVXVOJBBEL-FBFRXTDISA-N 400.515 4.180 30 1 HIEF COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2cccnc2)cc1 103916392 KCOJQDZCRXVAJV-MRJHHRETSA-N 400.434 4.025 30 3 HIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cc(F)ccc2O[C@H]2CCNC2)c1 82065688 ILZHBVVQXFIEGM-UNMCSNQZSA-N 409.505 4.003 30 1 HIEF O=[N+]([O-])c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1[N+](=O)[O-] 586909589 GZYMFSCOFNUEMC-HXUWFJFHSA-N 416.434 4.029 30 1 HIEF COc1ccc([C@]2([C@@H](F)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587722996 UPGNVLAAAFJRAU-BKOMCJNNSA-N 407.258 4.236 30 1 HIEF COCCO[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885161 XDHCGRKKAMOGBV-MRXNPFEDSA-N 420.336 4.428 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](CCC)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 653794069 FPABYYMVDJFVEG-FYUQTZDISA-N 404.547 4.151 30 1 HIEF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(F)cc1)(c1ccc(CC#N)s1)NCC2 962935856 NBJZHNJLGGGCFD-XMMPIXPASA-N 419.525 4.093 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@H]2C=C(C(=O)O)[C@@H](C)C[C@@]23OC(=O)C(=C1O)C3=O 2356344097 ZMTZYWMVRQRCEK-XZAYCVSXSA-N 402.487 4.123 30 1 HIEF CC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943961 HGQFLZVFABDPNQ-KRWDZBQOSA-N 400.784 4.358 30 1 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28759831 DRDSSIFDXYDAAO-JDPJUJRCSA-N 400.607 4.454 30 1 HIEF CC1CCN(c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccc(C#N)cc3)n2)CC1 82158656 RLLDJZPZFCUNQI-RTBURBONSA-N 417.557 4.370 30 1 HIEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(Cl)c(Cl)cc1Cl 103193955 JFBLYQOBXYFICV-CJLVFECKSA-N 401.677 4.322 30 1 HIEF CC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCOCC3)c2c1 114917152 GTWVBACDIAKLRV-UHFFFAOYSA-N 423.534 4.184 30 1 HIEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)nc1-c1ccc(F)cc1)[C@@H](C2)C3=O 587427077 GKDRFEKLLJUFMW-SBUREZEXSA-N 403.413 4.100 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2NCCS2)c(F)c1 587894644 STOYPYMUWHRWIQ-FQEVSTJZSA-N 423.340 4.178 30 1 HIEF COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CC(=O)C(C)=CCC=C(C)C 2356548800 FZQZHJBZPIBKGW-UHFFFAOYSA-N 424.449 4.486 30 1 HIEF CN(C)Cc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc(CN(C)C)c1O 25975848 SKSQJCLYKKVRBF-JXMROGBWSA-N 406.448 4.430 30 1 HIEF COC(=O)[C@@H]1CC=CC[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28353300 NQMORFTYVLNGOV-VQTJNVASSA-N 418.497 4.077 30 1 HIEF COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1cc(OC)c(OC)c(OC)c1)CC2 169310178 DKITYKCTFCKRPH-QICXOPSUSA-N 410.466 4.498 30 1 HIEF O=C[C@H]1[C@@H]2CCN3CCCC/C=C\CC[C@@]4(O[C@@H]14)[C@@H]1NCCCC/C=C\CC[C@]21C3 238772311 UCGVBSMQUITHFU-CPUZZWDOSA-N 412.618 4.260 30 1 HIEF COC(=O)/C=C/c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587876809 OGXKYEOCWLWZPZ-FMIVXFBMSA-N 416.304 4.084 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C(=O)O)c1 587917652 PMJKPNZWDWCHLN-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF N=C(N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)c(Cl)c3)o2)cc1Cl 26181211 FDUHUAOVUUJXMZ-UHFFFAOYSA-N 403.273 4.131 30 1 HIEF biogenic C=CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1 45324614 WUYAZRSMUPDQBI-UHFFFAOYSA-N 423.454 4.079 30 1 HIEF C#Cc1cc(C#CCOc2ccccc2)cc(CN2CCC(N(CC)CC)CC2)c1O 263621205 WYIKILSZEONLKD-UHFFFAOYSA-N 416.565 4.110 30 1 HIEF in-vitro N#Cc1nc(Cl)cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12 587001241 MHTPMEFEHVSXIU-OWOJBTEDSA-N 417.650 4.187 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573669 UFYXWBRJUVTGOJ-OQHVVPOVSA-N 401.418 4.452 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccccc2Cl)ccc1-c1cccc2ccccc12 29040129 CVSXPBDIGZZNED-UHFFFAOYSA-N 402.885 4.429 30 1 HIEF CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 71330007 SZPWYHRMRFNOHH-GHTZIAJQSA-N 406.473 4.124 30 1 HIEF in-vitro CN1C(=O)/C(=C/c2ccccc2Br)S/C1=N\c1cccc(C(=O)O)c1 96910656 BGWVKNZURBNECF-IRPUWQMBSA-N 417.284 4.381 30 1 HIEF O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1)c1ccc(O)cc1O 213456702 RTNPWDLEBSRLHR-YDWXAUTNSA-N 402.402 4.301 30 1 HIEF COc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587728919 BMWMIFFBJKWPLS-YUNKPMOVSA-N 419.294 4.297 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)ccc1[N+](=O)[O-] 587875207 PEMRPQDLEUNXMT-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587880795 CNVHKGUSVCFPIT-UHFFFAOYSA-N 420.292 4.189 30 1 HIEF COc1cc(OC)cc(N(CCC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204168522 UHBZJNMSQJZNCB-UHFFFAOYSA-N 414.469 4.099 30 1 HIEF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(C(=O)CC#N)C[C@H]4C3)cc12 226067024 FVTUQHCVBUMWDH-JKSUJKDBSA-N 416.456 4.153 30 1 HIEF CCOC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587877669 RDEBYOURGXBBFJ-UHFFFAOYSA-N 418.320 4.118 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2(C(=O)O)CCCCC2)cc1 587906074 QOFQMGMLBXEWGD-UHFFFAOYSA-N 411.885 4.266 30 1 HIEF C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2c(sc(=S)n2CC)c1=O 957653441 KRZYDRKMWLOEND-UHFFFAOYSA-N 421.544 4.309 30 1 HIEF COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(C(C)=O)c(OC)c2)ccc1C(C)=O 2356333023 MRTGAHVLTQFFKG-UHFFFAOYSA-N 420.461 4.364 30 1 HIEF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C=O)[C@H]3CC[C@H]2[C@@H](C)N(C)C)C1 2356745960 HNSISUCMCULLID-SVTWVRJQSA-N 402.623 4.279 30 1 HIEF N#Cc1ccc(-c2nc(N3CCCCC3)ncc2C(=O)NCC2CCCCC2)cc1 82159508 XSIJOUNCVPYMJZ-UHFFFAOYSA-N 403.530 4.316 30 1 HIEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H](OC(C)=O)CCC3)CC2 101100048 LHDVHKCXIMBGFK-IBUSPFOHSA-N 408.498 4.362 30 1 HIEF COc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1OCc1ccccc1 103178979 OASYTTDHOWGDJO-UWVJOHFNSA-N 420.417 4.310 30 1 HIEF O=C1OCC(C(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccc(F)cc23)=C1O 169312674 VHMWLDKAYPTJTN-UHFFFAOYSA-N 419.330 4.399 30 1 HIEF CC(=O)O[C@@H]1C(CO)=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]12 2356417874 OYNYZDMUQNAANI-TZRRMPRUSA-N 402.531 4.366 30 1 HIEF COC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)C=C1C(C)(C)C 587807963 GEKIGQLLFZVZDY-YBTHPKLGSA-N 408.311 4.403 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)cc1[N+](=O)[O-] 587892823 DZASYZYUMRMWAL-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2ccon2)c1 1857579441 IEOZTTSQUYKZNU-UHFFFAOYSA-N 424.407 4.125 30 1 HIEF COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC 13582534 NRNXACCQRCIESQ-UHFFFAOYSA-N 418.541 4.202 30 1 HIEF CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C 40937831 AOFJRBMLTUGMMP-UHFFFAOYSA-N 415.497 4.240 30 1 HIEF CCCCCCCCCCCCC[S@@+](C)CC(P(=O)(O)O)P(=O)(O)O 44281128 GFILZLULRMVBIH-VWLOTQADSA-O 419.481 4.227 30 1 HIEF C/C(=N/O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1 73199555 XWPGYVKAHFUGPL-IYEJAKORSA-N 404.422 4.391 30 1 HIEF O=S1(=O)C(/C=N/Cc2ccco2)=C(O)c2sccc2N1Cc1ccccc1 103537195 VHXWCTUHDOBWCV-UDWIEESQSA-N 400.481 4.189 30 1 HIEF CC(C)CCNC(=O)[C@H](Cc1ccccc1)/N=C/[C@H]1C(=O)Nc2ccc(Cl)cc21 169724588 RNSCKAVEDDTXTP-IWLARMLDSA-N 411.933 4.220 30 1 HIEF N#Cc1cnc2c(c1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346780 NHNFQZHDYIZXCR-URXFXBBRSA-N 400.409 4.389 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587748701 VVPQQCPZHBPRAX-BBATYDOGSA-N 404.239 4.188 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc(C(=O)O)c(Br)c1Cl 587903431 QWNJKRYWBFUFSR-UHFFFAOYSA-N 401.043 4.258 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055604 GLPFMFXZMKHJLV-SJLPKXTDSA-N 406.244 4.254 30 1 HIEF C=CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c1c(=O)n(CCC)c(=O)n2CCC 13832737 WDORAYWKTFXXBP-UHFFFAOYSA-N 420.435 4.052 30 1 HIEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95897949 QAQICSDMPHQURL-ISJGIBHGSA-N 416.496 4.250 30 1 HIEF O=C1ON=C2C=C(c3ccc(Br)cc3)C[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]12 299832639 KAJXWWGKSGZOBJ-WMZOPIPTSA-N 413.227 4.457 30 1 HIEF COc1ccc(-c2nnc(-c3ccc4nc(-c5cnc(C#N)s5)[nH]c4c3)o2)cc1 587020917 CVZLXKSBNDKADB-UHFFFAOYSA-N 400.423 4.284 30 1 HIEF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC#N 587731071 HHXUYGNZYHTABE-WYRIXSBYSA-N 405.267 4.123 30 1 HIEF CN(C)C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881398 WWBHPFUIJDOJIP-UHFFFAOYSA-N 423.727 4.059 30 1 HIEF CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C#N)cc2)[C@H](c2ccccc2)C1 653816379 JHDYDGWDDDAPHQ-FQEVSTJZSA-N 406.486 4.384 30 1 HIEF CCC1(CC)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(C(N)=NO)cc2)O1 1857647784 IVSQGEXSOACMAE-UHFFFAOYSA-N 418.490 4.042 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)C[C@H]4O[C@]432)C1 2356572799 OXIATHILTZZSGH-YEJHAXPRSA-N 414.542 4.192 30 1 HIEF C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(CO)cc(O)c1OS(=O)(=O)O 28638900 ARPGKQOQOJVVIJ-RGGPELTISA-N 424.559 4.407 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)n1 587910610 KEJLRWDPGRUXSF-UHFFFAOYSA-N 417.484 4.374 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc2ccc(=O)oc2c1 1857567805 BQJTUQCFRACNFF-ORYNDBQLSA-N 412.526 4.304 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(CO)Cc1cc(C(=O)OC)c(O)c(OC)c1O 2356599837 OCWZNLRJXQMHGG-DIZBOEJNSA-N 418.530 4.207 30 1 HIEF CC[C@@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215612 BYXAGCCQDSIWHH-FIVLAHAUSA-N 406.611 4.139 30 1 HIEF C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(F)c3)C(=O)CCC2)cc1 27314226 ISJNLWLAYUUNNN-HNNXBMFYSA-N 405.473 4.348 30 1 HIEF CNC(=O)Oc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587877860 JYFWTVCFZZGJKT-UHFFFAOYSA-N 419.308 4.039 30 1 HIEF O=Nc1c(O)[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886935 WDZOMXAELHNWNT-UHFFFAOYSA-N 402.237 4.289 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@@H](OC(=O)CC(C)C)C[C@@H]12 2356382470 BOBDCOGZWNIMCU-ALQHXNQQSA-N 416.558 4.362 30 1 HIEF CCCc1c(N[C@@H]2CCCNC2)c(C#N)c2ccnn2c1Nc1ccc(OCC)cc1 45316016 XTPFSDDKMMRQCK-GOSISDBHSA-N 418.545 4.465 30 1 HIEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1 95871821 LZTDYGUCOACSSU-TZRRMPRUSA-N 404.510 4.121 30 1 HIEF CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C=C(C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 253666715 NOLWVVAWLQNHLJ-RJQLDRCKSA-N 420.546 4.005 30 1 HIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2nc3ccccc3o2)c2ccc(Cl)cc12 1857616649 BNPGJHSPCUEGCI-IERDGZPVSA-N 408.841 4.247 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3ccc(F)c(C)c3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857770251 UGWWFIXOPKSRDV-GDXZIDHASA-N 423.488 4.148 30 1 HIEF C[C@H](Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1)NC(=O)CCC#N 149641608 VFYAFKRWRVHYGH-LJQANCHMSA-N 417.553 4.430 30 1 HIEF C=C(C)C(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@H]1C 238763741 WNVFOQLUTQMREJ-RBFDJJSBSA-N 400.471 4.485 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)ccc(C#N)c2N(C)C)N1 587717582 GGJJRDUSNIUCOO-MGNBDDOMSA-N 406.274 4.289 30 1 HIEF COC(=O)c1cnc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963186080 GCSLQNMWMUFACD-AUSIDOKSSA-N 403.507 4.316 30 1 HIEF CN[C@H](C)C(=O)Nc1cc(-c2ccc(C(F)(F)F)nc2)cc(C#Cc2ccccc2)n1 1772610915 LLVBVBWCSVPCSN-OAHLLOKOSA-N 424.426 4.109 30 1 HIEF COc1cccc2c(=O)c3c(OCc4ccccc4)cc(OC[C@H]4CO4)cc3oc12 1772613088 VSBRDTOVTBLTBP-KRWDZBQOSA-N 404.418 4.311 30 1 HIEF C=C(C)c1nc(-c2nc(C=C[C@@H](O)[C@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356529810 STHVLFLKSIMKHT-SWLSCSKDSA-N 406.529 4.013 30 1 HIEF COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(/C=N/O)n32)c1OC 13441513 FMERENLGLNORBO-AUEPDCJTSA-N 411.849 4.413 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@@H]3CC[C@]12C 40810477 MYXJVSPEMIHFKQ-MQEWCYCNSA-N 413.606 4.084 30 1 HIEF CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc12 95605913 CFTVFFADHJZANS-UHFFFAOYSA-N 420.538 4.378 30 1 HIEF COc1cc2c(cc1OC)[C@@H]1/C(=N/O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4 103066010 FUYDUSPOCNFDMO-INFINQIGSA-N 409.438 4.004 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(/C)C/C=C\C(C)(C)O)[C@@H](C)C1=O 238787711 LUSZELLFBWUVBI-PNWDRKLZSA-N 406.563 4.467 30 1 HIEF CCOc1c(N)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877493 NAQHLKWPMXLNIJ-UHFFFAOYSA-N 411.716 4.338 30 1 HIEF COC(=O)c1cnn(-c2ccc(C#Cc3cc(Cl)ccc3OC)cn2)c1C(C)(C)C 587908149 MKOQCTLVAHQAGR-UHFFFAOYSA-N 423.900 4.413 30 1 HIEF C=C(C)Cn1c(SCC(=O)c2cccnc2)nc2sc3c(c2c1=O)CCCC3 653726586 MTBHQDDHIYWXDQ-UHFFFAOYSA-N 411.552 4.283 30 1 HIEF CCCCCCCCCCCCCC(=O)NC[C@H]1C[N+](C)(C)C[C@H](CC(=O)O)O1 43845885 QUNFMKOUBKXILS-SFTDATJTSA-O 413.623 4.122 30 1 HIEF COC(=O)c1c(Cl)cccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875005 MJBUPTASDCCEDY-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C(=O)O)sc2c1 587898341 GJWJQHXIIRDKHA-UHFFFAOYSA-N 419.289 4.012 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055586 DOVHGQYQZWHOKF-FUHWJXTLSA-N 406.244 4.254 30 1 HIEF CCCCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O 43589936 AOFONBMVLAKEAL-IBGZPJMESA-N 403.479 4.218 30 1 HIEF CC#Cc1cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)ccn1 166742378 GHKDKBMFJNPSBF-TXDAUAKNSA-N 412.537 4.236 30 1 HIEF N#Cc1ccc2c(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)coc2c1 587279874 RORSAFOFMHGRQD-UHFFFAOYSA-N 408.479 4.100 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Nc2ccccc2)nc1 587887633 WEVMNPKCHZXMDU-UHFFFAOYSA-N 411.292 4.237 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)c([N+](=O)[O-])c1 587894396 HTOXAIPQTKRUAR-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc12 1772628439 JHXIOXUXQKRXQX-UHFFFAOYSA-N 410.234 4.048 30 1 HIEF C[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149979490 ABUCFVHTBCRQRN-ROUUACIJSA-N 403.526 4.416 30 1 HIEF C=CCc1ccc2c(c1)[C@@]1(CC=C)[C@H](CC[C@@]3(O)c4cc(CC=C)ccc4O[C@@]13O)O2 238755485 YINXKCXACBGYQO-NFGXINMFSA-N 416.517 4.481 30 1 HIEF C#CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C 299829054 SWIRSWPRNSJVTI-UHFFFAOYSA-N 421.460 4.341 30 1 HIEF CCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587523396 IHSDTOYEDLMCKF-DFBJGRDBSA-N 410.510 4.357 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Br)c1OCC#N 587901149 YWHKLTYEDOZSKR-UHFFFAOYSA-N 421.634 4.321 30 1 HIEF Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccccc1)CCN(Cc1ccccc1)C3 653775501 AEHBHIBXGQICGD-AFUMVMLFSA-N 414.534 4.207 30 1 HIEF CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccccc12 653819856 OALBIHPJWQTRLK-MDZDMXLPSA-N 409.438 4.038 30 1 HIEF COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 1857621662 CUVOUHXXDTVHJD-UHFFFAOYSA-N 404.388 4.073 30 1 HIEF CCCCCCC[C@@H]1Cc2ccccc2[C@@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 8682178 CIACMOSMMGZILX-XLIONFOSSA-N 419.518 4.044 30 1 HIEF C=CCN1CCN([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1 22450900 BYUQJNUSTSPWIV-RUZDIDTESA-N 421.585 4.070 30 1 HIEF CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2ncccc21 43649915 QUVMIQXPEBKCRX-UHFFFAOYSA-N 402.498 4.408 30 1 HIEF N/C(=N\O)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1 141889201 VDHXUDWPDZDEAV-UHFFFAOYSA-N 415.578 4.395 30 1 HIEF CCCCCCCCCc1[nH]c2c(C(=O)O)cccc2c1C(=O)N[C@H]1CCOC1=O 587637750 HJJRCIFIRZFTHO-SFHVURJKSA-N 414.502 4.205 30 1 HIEF COC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)C=C1C(C)(C)C 587812463 QVJUAGOTHQCQNP-GIPWTMENSA-N 408.311 4.403 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cccc1Br 587879885 JMCGDXSECANHFI-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF C[C@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884844 QPYQZIHSKXGWIK-CQSZACIVSA-N 404.293 4.282 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccn2c(I)cnc12 587917631 NUZMKHSNCCGLRQ-UHFFFAOYSA-N 408.626 4.001 30 1 HIEF O=C(CC1CCCC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857554687 HNDYSIVAWBSELI-HXUWFJFHSA-N 406.404 4.014 30 1 HIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(C)=O 2356349251 AHEXATSOWXDZSD-QLEBVIRHSA-N 402.531 4.239 30 1 HIEF CC(C)(C)NC(=O)[C@]1(CCc2ccccc2)OC(O)=C(CCc2ccccc2)C1=O 100865359 YBBVPPCGBMQPIS-RUZDIDTESA-N 407.510 4.274 30 1 HIEF C=C(C)CC[C@H](C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1 23339515 YOPKSOBTIYZVAH-QFIPXVFZSA-N 411.634 4.267 30 1 HIEF N#Cc1ccc(Oc2ccc(-c3cccc([C@H](O)CO)n3)cc2)c(C(F)(F)F)c1 114592908 WUWXYQGCNSQBKD-LJQANCHMSA-N 400.356 4.457 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@@]21C 2356644992 ZZEBQVDEECYCPL-SRCUOMJESA-N 418.574 4.381 30 1 HIEF Cc1ccc(/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c(Oc2ccc(F)cc2)n1 72102502 REEFLHRUUSNSKX-QYQHSDTDSA-N 424.451 4.419 30 1 HIEF NS(=O)(=O)c1ccc(/N=C2\CSC3(CCCCC3)N2c2ccc(F)cc2)cc1 96932567 VJBKTJYIEAENLR-FCDQGJHFSA-N 419.547 4.417 30 1 HIEF COc1cc(C[C@H](O)c2cccc(-c3ccc(C#N)cc3)c2)c([N+](=O)[O-])cc1OC 653717500 ZYCSRGBVWVRZLP-NRFANRHFSA-N 404.422 4.427 30 1 HIEF COc1ccc(Cl)cc1C#CC1=C(C)C(=O)C(Br)=C(C(C)C)C1=O 587912279 KCWGYLSXKAGEFG-UHFFFAOYSA-N 407.691 4.473 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)c2c(c1)CCO2 587917451 KDSJQOTWYFOQID-UHFFFAOYSA-N 410.638 4.288 30 1 HIEF C=CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587340348 SHQABIHZDBTFIB-RDGATRHJSA-N 415.420 4.318 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(C)s1 104113624 RYMFTRNMOHVBFR-QCPFKOFWSA-N 417.527 4.461 30 1 HIEF N#Cc1nc(N)cnc1-c1ccc(C2CCC2)c(OCc2cccc(C(=O)O)c2)c1F 212139849 SLHGPMYAVGOCCH-UHFFFAOYSA-N 418.428 4.281 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778331 MDPLZUDUKMXGSJ-FPTDNZKUSA-N 422.301 4.402 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1OC[C@@H]1CO1 587879693 FKMJOYIMVVORMH-KRWDZBQOSA-N 424.711 4.135 30 1 HIEF Cn1nc(C2CC2)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886616 NPHDBQFMBGDABV-UHFFFAOYSA-N 412.320 4.468 30 1 HIEF CCCNCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892550 AIGWSKKTLIHKAD-UHFFFAOYSA-N 407.316 4.343 30 1 HIEF COc1ccc(Cl)cc1C#Cc1csc(CN2C(=O)NC3(CCCC3)C2=O)c1 587919312 YXRPZHXUSCDRSF-UHFFFAOYSA-N 414.914 4.175 30 1 HIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3 95592047 TZJWRWWJZFZJNC-UEMXEBGWSA-N 402.531 4.239 30 1 HIEF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(Br)=CC1=O 587678486 CVSUDXHVEWTXJC-JDNHERCYSA-N 415.100 4.126 30 1 HIEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587879985 AJXDJZSYSRRHFB-UHFFFAOYSA-N 401.293 4.364 30 1 HIEF C[C@@]1(c2ccc(OCC#N)cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963191160 OKLOEZVMIHVAQI-BEFAXECRSA-N 424.806 4.124 30 1 HIEF Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc1 1857577090 SUOLLDOOAJUILW-HSZRJFAPSA-N 410.473 4.098 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C=C(C)CC[C@@H]1OC(=O)C=C1C 2356527490 CBKCPLQQBQROID-ANTDAZCOSA-N 416.558 4.348 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C2)[C@@H]1OC(=O)C(C)=CC 2356663285 AARCBQSVLWIXHM-PCNYKXEZSA-N 400.515 4.413 30 1 HIEF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1 4702013 NXHWNWYVROOPAI-QXXQKVMQSA-N 406.869 4.060 30 1 HIEF Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1 66112784 JNMXMEKCAQVZAD-IRLDBZIGSA-N 403.478 4.077 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 82230823 RGEAXXYTQNLHHS-LWCUQYECSA-N 403.500 4.073 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587753671 WHFXOVBYAMTIBN-FWVNDXEPSA-N 407.239 4.054 30 1 HIEF C=CCNc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587852053 JRVHRGSRNCXUEM-YPMLDQLKSA-N 410.356 4.749 30 1 HIEF C[C@@H](Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587895487 DFBCXYTUWYIAEY-CYBMUJFWSA-N 422.333 4.269 30 1 HIEF O=C1C(O)=C([C@@H](NCc2ccccc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 653891144 JJPBCKOWFXAAOS-NRFANRHFSA-N 414.417 4.317 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@@]3(/C(=C/c4ccccc4)C(=O)c4ccccc43)c3cccc1c32 963035136 ZDBLJDLJTQALNT-DBRLBAGBSA-N 406.485 4.263 30 1 HIEF C#CCN(Cc1ccc2cccc(O)c2n1)[C@H](C#N)C1CCN(Cc2ccccc2)CC1 1772582937 PPPLUJWSLKUDBO-RUZDIDTESA-N 424.548 4.180 30 1 HIEF C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(NCC(=O)O)C1=O 103098283 UROJLZLBFBJHLR-SJQLYEFGSA-N 401.503 4.008 30 1 HIEF C=CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)OCC)CC3)cc1 27320078 HSMXGSPYEPPQTN-KRWDZBQOSA-N 419.525 4.098 30 1 HIEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C 22938796 PVVQIDJUCGYOLM-RNHFSVANSA-N 421.585 4.067 30 1 HIEF COc1ccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)NC4CCCCC4)[C@H]3CO)cc2)cc1 95898247 UEJLJRRJJUOYFY-KMDXXIMOSA-N 419.525 4.057 30 1 HIEF CC(C)[S@@](=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896391 JUVRSRKQBKXYQU-AREMUKBSSA-N 408.350 4.220 30 1 HIEF COC(=O)/C=C\c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587876810 OGXKYEOCWLWZPZ-XFXZXTDPSA-N 416.304 4.084 30 1 HIEF Nc1nc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897695 PPGODUPRERZVIP-UHFFFAOYSA-N 416.333 4.410 30 1 HIEF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(C#N)cc3[nH]1)C(=O)OC2 586915736 QZZLZDPWQFXUFG-PQMHYQBVSA-N 417.465 4.249 30 1 HIEF O=C(O)c1cccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c1 13610967 LZBWALXQPLMYEF-REZTVBANSA-N 415.037 4.028 30 1 HIEF CN(C)Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O 31871343 UJECSONHGKGSEE-ZIOPAAQOSA-N 420.553 4.441 30 1 HIEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccncc2)c(OC)c2c1C(=O)C=CC2=O 72139954 FNDFPTJXJIRNIN-LJQANCHMSA-N 421.449 4.288 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 100095241 XHLAKWSZKRDDME-CALCHBBNSA-N 404.518 4.339 30 1 HIEF COCCN1C(=O)CC[C@H](c2nc3ccc(C#N)cc3[nH]2)[C@H]1c1ccccc1Cl 587062676 IKVLTNKSDARUEI-HRAATJIYSA-N 408.889 4.182 30 1 HIEF COc1ccc(/C=C(\C)C(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1O 1857569249 JRZFPZDWLILQEV-DTQAZKPQSA-N 404.466 4.072 30 1 HIEF CCOc1cc2oc(=O)c(-c3nc4cc(C#N)ccc4[nH]3)cc2cc1Br 586998795 ORJFLVMAEUBDRO-UHFFFAOYSA-N 410.227 4.369 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnccc2c1[N+](=O)[O-] 587879457 PSTSTTRFLVQCKG-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CC#N)c1cccc(Br)c1 963603200 BHPWXSXHFBNYEM-XCLFUZPHSA-N 401.304 4.158 30 1 HIEF COc1ccc2c(c1)/C(=N/N=C1/C=C(O)CC(C)(C)C1)c1nc3ccccc3c(=O)n1-2 1772610343 QXMQTAIIXGKBTQ-YPIFJHEOSA-N 414.465 4.163 30 1 HIEF O=C(N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F 14968472 IHNWDWNUQKPNJK-UHFFFAOYSA-N 406.204 4.005 30 1 HIEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159463 UUXQWADDANRURA-MSOLQXFVSA-N 403.530 4.266 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(O)c(OCC)c1 103541175 BSEYTASTNOYOLJ-PGVNHDJNSA-N 413.470 4.324 30 1 HIEF C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNC(=O)C(F)(F)F 169346919 YGZOVTJBBVKSGI-HOCLYGCPSA-N 403.242 4.290 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(C#N)c3)cc1[C@]21N=C(C)C(N)=N1 169708714 KBPMBBOBMLYWBG-ZZVXHFGESA-N 416.500 4.480 30 1 HIEF COc1ccc(OCC#N)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587730629 GYZWJAMDBAATQL-NSPYISDASA-N 405.267 4.123 30 1 HIEF CCc1nn(C)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587886783 QAXGGAMIARVCSB-UHFFFAOYSA-N 400.309 4.153 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)cn1 587891498 HYCIIGBFPDBTME-UHFFFAOYSA-N 401.215 4.312 30 1 HIEF COC(=O)c1cc2scc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587898875 OBJTZAXQELWZRN-UHFFFAOYSA-N 421.305 4.033 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1 587919368 LZGVRBFHJRFBAY-UHFFFAOYSA-N 403.931 4.313 30 1 HIEF N#Cc1cc(F)c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963197916 UQCFNHLSNVWPOC-MLGOLLRUSA-N 416.733 4.197 30 1 HIEF COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#Cc3cncn3C)c2c1 61948042 AAHMFTBCVJDHBJ-UHFFFAOYSA-N 422.531 4.114 30 3 HIEF COC(=O)c1sc(/N=C(\O)c2c(F)c(F)c(F)c(F)c2F)c(C(=N)O)c1C 2821337 BWLDWEQGQKMBLZ-UHFFFAOYSA-N 408.304 4.058 30 1 HIEF N#Cc1cccc(OC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1 95563067 ZOYPHDPQFYRSLG-INIZCTEOSA-N 421.324 4.148 30 1 HIEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(Cl)c(Cl)c1 100703991 UGHBYZGXHCVKAH-IGWPVBGESA-N 408.241 4.405 30 1 HIEF Cc1ccccc1COc1n[nH]c(=S)n1/N=C/c1c[nH]nc1-c1ccc(F)cc1 103280119 DBDDRUPNUJXHTE-FOKLQQMPSA-N 408.462 4.240 30 1 HIEF Oc1nc(NCc2ccccc2)c2nc(-c3coc(C#Cc4ccccc4)c3)nc-2[nH]1 586900879 GCFRELWADPUIHH-UHFFFAOYSA-N 407.433 4.282 30 1 HIEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C#N)cc3[nH]2)c1 587047927 CJJQOGPUGZZUQS-HJWRWDBZSA-N 407.861 4.478 30 1 HIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C(F)(F)F 587891376 BBFHIABKVAEYDX-UHFFFAOYSA-N 417.214 4.126 30 1 HIEF CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(c3cccc(N)c3)C2=O)cc1 1857545626 UJPAHWHREIYOIW-FIKCODCVSA-N 424.545 4.377 30 1 HIEF CC(C)C=C[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 2356445372 ACZCILMNXPHLSP-DCUBPLSFSA-N 418.618 4.287 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(=O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@@H]2O[C@]21C 2356447468 TZLAKQNUAICCGL-VWTLXTFLSA-N 400.559 4.240 30 1 HIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 34801160 NXDONCXLPWAONO-NWFWWTBRSA-N 416.583 4.005 30 1 HIEF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1 82159664 RDSIYHGHPYDIAR-UHFFFAOYSA-N 411.509 4.278 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12 169293284 DLHXLPYBWGMTLH-AHLVZEMFSA-N 416.514 4.361 30 1 HIEF C=C1CCC(=O)[C@@]2(C)OC[C@@H](C)[C@H]3C[C@H](C)[C@H](OC(=O)CCC)[C@@H]4[C@@H](C1)O[C@@H]2[C@@H]43 238753483 ZVNPGFHUFODMEX-IONUFEFZSA-N 404.547 4.088 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744961 DRFLNFVORZJMHQ-MPBGBICISA-N 418.310 4.395 30 1 HIEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878512 IGQCVLVHWJNSAV-UHFFFAOYSA-N 409.700 4.316 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc(S)[nH]2)cc1 587897121 VFBLXBDAMUDARP-UHFFFAOYSA-N 416.333 4.383 30 1 HIEF C#CCOc1c(CC=C)cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)cc1OC 963060762 WTGIVCHZQMIIGP-DEOSSOPVSA-N 414.505 4.228 30 1 HIEF C[C@@](O)(COC(=O)c1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801502 PHESWUZZQVAUSX-LJQANCHMSA-N 406.335 4.262 30 1 HIEF O=C[C@H](Cc1ccccc1)NC(=O)N(CCOCc1ccccc1)Cc1ccccc1 36143507 PGGMSGDELANCQW-VWLOTQADSA-N 416.521 4.225 30 1 HIEF O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(O)cc1 96910423 DGJNWTLKHWSQGZ-UHFFFAOYSA-O 410.453 4.221 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1Cl 102130330 ZRDTVRVUBKJSLJ-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(C#N)c3)cc1[C@]21N=C(C)C(N)=N1 169708539 GJVWSAKHBXGRHV-LRARRHDQSA-N 416.500 4.480 30 1 HIEF Cc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NC[C@H](C)O2 587885981 HMNIKPPQVZRJFD-AWEZNQCLSA-N 403.309 4.205 30 1 HIEF COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C#N)cc1OC 1857537944 WOVKOTAVAGGWDJ-UHFFFAOYSA-N 421.904 4.380 30 1 HIEF N#Cc1cccc(NC(=O)c2csc([C@H](O)c3cccc(OC(F)(F)F)c3)n2)c1 205227727 GULBMMZGHUVTHL-MRXNPFEDSA-N 419.384 4.247 30 3 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28759833 DRDSSIFDXYDAAO-KRZPNNLXSA-N 400.607 4.454 30 1 HIEF COc1cccc(CN/C(=N\O)c2ccnc(Oc3cccc4cccnc34)c2)c1 72182150 MYGWOIBRRJHRSV-UHFFFAOYSA-N 400.438 4.356 30 1 HIEF CCC/N=c1\c(/N=C(\O)[C@H]2CC(=O)N(c3ccccc3)C2)c(O)oc2ccccc12 103637173 QCCXBMQFWBVRIO-FBMGRCJOSA-N 405.454 4.090 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 587192205 WSBZNGZXWLUWML-QMMMGPOBSA-N 422.080 4.495 30 1 HIEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cn1 1772616163 YNXCSNKOJBRMIV-IBGZPJMESA-N 412.371 4.202 30 1 HIEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1 13817024 UOLSVOSVYYBVSQ-DEOSSOPVSA-N 409.482 4.263 30 3 HIEF O=C(O)CCCCO/N=C(\c1ccccc1)[C@H](Cc1ccc(F)cc1)n1ccnc1 3922263 AFEOYNXQWALUNY-QLZSYIJGSA-N 409.461 4.482 30 1 HIEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1 13311376 TXMPVOYUEWSAFV-RCDICMHDSA-N 414.454 4.233 30 1 HIEF endogenous,in-man CC(C)=CCC[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C\C(=O)/C(CO)=C/C1 195141307 GYXPHGPELZUVGI-IBEXIILOSA-N 416.558 4.372 30 1 HIEF 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(C)=O 238776800 NBNQZOYMSZEVNS-CQHQRGETSA-N 406.563 4.420 30 1 HIEF CC(C)OC1=C(Cl)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587334093 XHYPBPQVHANLEU-IERDGZPVSA-N 402.805 4.087 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(C#N)cc3)CC2)N1 587770726 SUJWLZXKVNMMSA-CQSZACIVSA-N 414.322 4.490 30 1 HIEF CCCC(=O)O[C@@H]1C=C[C@@](C)(CCC=C(C)C)CC=C(CO)C(=O)C=C[C@@]1(C)O 1857628061 AYAUVWVXKFWATN-YFNKSVMNSA-N 404.547 4.206 30 1 HIEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@H](OC(C)=O)C1)[C@H]3OC(C)=O)C2(C)C 2356401261 YICUPWCFXISWNS-QWIQJREVSA-N 400.515 4.468 30 1 HIEF Cc1ccsc1[C@@H](C#N)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCC1 82065275 MHNVAMVUCOFODB-MOPGFXCFSA-N 411.527 4.223 30 1 HIEF N#Cc1cc2nc(-c3cc(Cl)cc(I)c3)[nH]c2cc1C#N 587183387 YPMIBYJOWDPMLP-UHFFFAOYSA-N 404.598 4.231 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)CC(=O)/C2=C/N(C)C)N1 587738979 FEHSALKEWXHAHW-RKBLGLMASA-N 409.343 4.152 30 1 HIEF Cc1cc(C)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nsc2n1 587899237 YEQYTCXBVGGVCG-UHFFFAOYSA-N 404.322 4.325 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@@]3(/C(=C\c4ccccc4)C(=O)c4ccccc43)c3cccc1c32 963035139 ZDBLJDLJTQALNT-GDRZFNTFSA-N 406.485 4.263 30 1 HIEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)c(F)c3)CCCC2)cc1 1911584576 GJFJIRFGPIZYOW-UHFFFAOYSA-N 410.367 4.414 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@@H](OC(=O)CC(C)C)C[C@H]12 2356382471 BOBDCOGZWNIMCU-DSENQBPNSA-N 416.558 4.362 30 1 HIEF CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2[C@@H](O)C[C@@]1(C)O 40975377 BILUXNZIXILZTL-FTZSKZMTSA-N 418.574 4.118 30 1 HIEF Cc1ccc(/C(=N/O)N(C)C2CCN(C)CC2)c(Oc2ccc3ccccc3c2)n1 72186225 QUCVWFMBQHIQOL-RWEWTDSWSA-N 404.514 4.497 30 1 HIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cccc(F)c3)cc2)c1 100096306 ZMTUURPSCGUFNJ-UBRQYEGLSA-N 412.468 4.336 30 1 HIEF CC(C)=CCc1cc(/C(O)=C/C(=O)c2cc3c(cc2O)O[C@H](C(C)(C)O)C3)ccc1O 102943527 UMJBXAGJIISZLL-KBXFHMSTSA-N 424.493 4.463 30 1 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36143573 DRDSSIFDXYDAAO-NGSZXZABSA-N 400.607 4.454 30 1 HIEF COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12 72316647 VZKSJRYVKJUBMK-UHFFFAOYSA-N 400.463 4.239 30 1 HIEF COC(=O)c1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587733606 OXKAOASETJJOQR-FKIZINRSSA-N 417.278 4.066 30 1 HIEF COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC#N 587735707 XHCFORFTKXLLJN-ADLMAVQZSA-N 405.267 4.123 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)[C@H]2CCCO2)cc1 587883859 BELCBZMXUZMEPQ-HXUWFJFHSA-N 416.304 4.066 30 1 HIEF Cc1cc([N+](=O)[O-])nn1C[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963209104 VTKGKGQAHZBESY-JTHBVZDNSA-N 401.470 4.138 30 1 HIEF CN(CC(=O)O)[C@H](CC#N)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 1857651116 UJGMOTOYDFIXLW-MRXNPFEDSA-N 407.297 4.414 30 1 HIEF Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)c(F)c1 1857748050 KZVSBJZVZNNZGE-FSJBWODESA-N 400.454 4.371 30 1 HIEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H]([C@H](O)[C@@H](C)CC)[C@@H]3C2=CO1 2356397612 GMHISLNOVNIJFP-CBKSNXQFSA-N 420.933 4.417 30 1 HIEF CC=CCC[C@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C 2356767517 CTZHAVGBLACXEB-ZFGGDYGUSA-N 402.531 4.475 30 1 HIEF CCCCCCCCCCCCCC(=O)OC[C@]1(CO)C/C(=C/C(=O)OC)CO1 34800467 UJWNKQHYTRYFHD-HVQRGMKJSA-N 412.567 4.482 30 1 HIEF COC(=O)C[C@H](c1cccnc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccc(C#N)c1 34987499 RGZYOFBKBBGPLO-GGAORHGYSA-N 407.514 4.029 30 1 HIEF N#Cc1c(N[C@H]2CC[C@H](N)CC2)cc(Nc2nc3ccccc3s2)n2nccc12 100095300 YYTZQVRCJDKNTB-OKILXGFUSA-N 403.515 4.241 30 1 HIEF Cc1ccccc1/N=C(\SCc1cccc(Br)c1)[C@@H](C#N)C(N)=O 169691998 JYZPMTZENYSJMY-YUCJCZDXSA-N 402.317 4.346 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 238753072 UDHOXNJMTJQGIO-ORAYPTAESA-N 416.470 4.207 30 1 HIEF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(C#N)cc(Cl)c2[nH]1 587263784 OMADCTZVWJYNGX-JTQLQIEISA-N 414.805 4.347 30 1 HIEF C#CCOc1ccc(OC)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587790203 GJWRTVDTSNACEZ-YUNKPMOVSA-N 404.279 4.232 30 1 HIEF CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccco2)ncc1Cl 1772644068 MGUNESCBRZGXSG-UFFVCSGVSA-N 419.894 4.095 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCC(c3ccccc3)CC1)=CCC[C@@]1(C)O[C@@H]21 1857743978 YNZTZRMRBKZFGV-TUGCOKMYSA-N 421.537 4.148 30 1 HIEF CC=C(C)C(=O)[C@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356321455 PBGZWRBVJMWXBT-HFIZANJTSA-N 418.618 4.119 30 1 HIEF CO[C@H](C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C)[C@@H](C)O 2356411281 KJZPRGNCDGAUNA-XKXIKMLZSA-N 414.586 4.368 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055605 GLPFMFXZMKHJLV-AEFFLSMTSA-N 406.244 4.254 30 1 HIEF CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(C)=O)c(Cl)c1Cl)C2 27982465 YAOUXXXOYQPUJZ-FQEVSTJZSA-N 411.281 4.203 30 1 HIEF COc1cccc(C[C@H]2CCCN(CCCNC(=O)Nc3cccc(C#N)c3)C2)c1 29393879 DUNNJNBHVQIMAN-OAQYLSRUSA-N 406.530 4.033 30 1 HIEF Cc1ccccc1N/C(=N\C#N)N[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C 34545271 DIGAKFCCTOUXSA-HXUWFJFHSA-N 411.937 4.218 30 1 HIEF CN(C)/C=N/c1nc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2s1 84615395 WPHRPOUFJLHFAD-FYJGNVAPSA-N 410.524 4.472 30 1 HIEF C/C(=N\OCc1ccccc1)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1 96170357 RXAWQHUCBIYQMM-STBIYBPSSA-N 408.465 4.204 30 1 HIEF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(Nc3ccc(C#N)cc3)n2)c1 28530207 MDXZQJJJQRGPTK-UHFFFAOYSA-N 414.425 4.291 30 1 HIEF COc1cccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1 72119723 LMHPDBMPGHEUPJ-IBGZPJMESA-N 418.415 4.402 30 1 HIEF CCOC(=O)c1cn(Cc2ccc(C#N)cc2)c2c(C(F)(F)F)cccc2c1=O 96934447 FEGZCDPOBFOLJB-UHFFFAOYSA-N 400.356 4.117 30 1 HIEF C#CCN(Cc1ccc(O)c2ncccc12)[C@@H](C#N)C1CCN(Cc2ccccc2)CC1 143820994 YTAMOLXXEXNVLH-VWLOTQADSA-N 424.548 4.180 30 1 HIEF CCOc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N 13759866 ABMFUNFAKALUSS-UHFFFAOYSA-N 423.311 4.194 30 1 HIEF CCCCCCCC(=O)N[C@H](c1cccc(OC(C)C)c1)[C@H](C)OP(=O)(O)O 14163031 NHULVYPJFVNZHD-JXFKEZNVSA-N 415.467 4.489 30 1 HIEF COC(=O)C[C@@H](c1ccc(C#N)cc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159745 KOLKOMBMURXIPR-JTHBVZDNSA-N 407.514 4.029 30 1 HIEF COC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O[C@@H]3CCNC3)C[C@H]12 49807458 OGBDQKKMPQYFHX-OTGDJCPNSA-N 416.606 4.205 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cc(C#N)c(N)nc5[C@@]4(C)CC[C@@H]32)C1 53277293 BZHPGDDFBJGZBK-QFNYRDOESA-N 405.542 4.444 30 1 HIEF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159747 CFYCMMJMYLXCHY-IAGOWNOFSA-N 403.530 4.488 30 1 HIEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)ccc1O 473116267 WKUNKJWCNKIHAG-XYOKQWHBSA-N 423.490 4.406 30 1 HIEF Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccccc2)c1 13587585 SSNVUEXJJQDRMC-RPBOFIJWSA-N 413.521 4.243 30 1 HIEF COc1ccc(OC)c(OC)c1/C=C/C(=O)/C=C/c1c(OC)ccc(OC)c1OC 45358317 GGYTYKLYNQQWKM-FIFLTTCUSA-N 414.454 4.034 30 1 HIEF C[C@H](/N=C(\O)CN1Cc2ccc(-c3ccc(C#N)cc3)nc2C1=O)c1ccc(F)cc1 82083651 KCQJSSWMGWCWEI-HNNXBMFYSA-N 414.440 4.433 30 1 HIEF N#Cc1cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2cc1C(F)(F)F 587085471 VUQKNTRHZHUTGJ-UHFFFAOYSA-N 406.799 4.281 30 1 HIEF COc1cc2c3c(c1)O[C@@](c1ccccc1C#N)(c1cccnc1Cl)[C@@H](C2)C3=O 587422358 TYABAYSZHLVUKM-MBSDFSHPSA-N 402.837 4.306 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587718907 JZOKJMQCLLOMBW-RBHXEPJQSA-N 408.202 4.131 30 1 HIEF C=C[C@](C)(O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 2356376136 MTWYGYICRCIMQN-PEKPJSAASA-N 404.547 4.363 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@@H](C=CC=Cc1cccc(O)c1C(=O)O)[C@@H](C)OC 2356581145 MWINYPFHEXRIRI-OHRYMORCSA-N 400.471 4.004 30 1 HIEF CCCCCCCC(O)=C1C(=O)O[C@]2(C)C(=O)c3cnc(C=CC(=O)O)cc3C=C12 2356665107 TYLCHVKPMJNALF-QHCPKHFHSA-N 411.454 4.247 30 1 HIEF CCCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccccc3)c2c(N)n1 143443743 HUNOHOMZKVHJFC-UHFFFAOYSA-N 407.566 4.080 30 1 HIEF C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC3=C(C(C)C)CC[C@@]3(C)C[C@@]12O 238741457 ICLDZZKGYDAVSP-ZROJVYTPSA-N 404.547 4.484 30 1 HIEF O=C(O)c1cc(F)cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12 587091429 KMWVMJSQIGXRNZ-UHFFFAOYSA-N 423.244 4.422 30 1 HIEF N#Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882811 NCMQQFJREKIMEV-UHFFFAOYSA-N 422.109 4.338 30 1 HIEF C#CCSc1nc(=NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)s[nH]1 1857566253 YQKBWOOENSPPCH-UHFFFAOYSA-N 408.883 4.166 30 1 HIEF N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccccc3)on2)c1 61926801 MZBLFXSDTRRIMI-HXUWFJFHSA-N 400.438 4.166 30 3 HIEF CCOC(=O)C1=C(C(F)(F)F)N=C(C)/C(=C(/O)OCC)[C@@H]1C#Cc1ccccc1 26577263 XIYLDRCFTRPPIE-NXSRCCIVSA-N 407.388 4.314 30 1 HIEF CCSc1nnc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1 68573615 YJBXERFEYVVUNR-UHFFFAOYSA-N 422.298 4.197 30 1 HIEF biogenic C=C(C(=O)NCc1cn(C2CCCCC2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248210 JMMJGEOWSXBOSK-KLHJMIIUSA-N 410.562 4.297 30 1 HIEF COC(Cn1c(SCC#N)nc(-c2ccc(F)cc2)c1-c1ccnc(F)c1)OC 299856405 BTRBVRUVAKEYKS-UHFFFAOYSA-N 416.453 4.125 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)Oc2cccc(Cl)c2)N1 587704779 VFLLGTLJUJVZET-KTTLUUMZSA-N 412.686 4.463 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)CC(=O)/C2=C\N(C)C)N1 587738978 FEHSALKEWXHAHW-MIXCNZMVSA-N 409.343 4.152 30 1 HIEF C=CCn1c(=S)sc2c(=O)n(C)c(SCC(=O)c3ccc(Cl)cc3)nc21 957868991 NLDLCHZLNQGOJN-UHFFFAOYSA-N 423.972 4.340 30 1 HIEF CC1=C[C@@H]2O[C@]3(C=C(CO)[C@@H]2CC1=O)C[C@@](C)(CC1=CC(C)(C)CCC1)C[C@H](O)O3 2356811376 BNXDWJTTYJUUGP-AWMNCNJYSA-N 416.558 4.197 30 1 HIEF O=C(Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1)c1cnc2ccccc2n1 103238381 LYYCKGKCTBYBED-DQRAZIAOSA-N 424.416 4.044 30 1 HIEF C[C@]1(c2ccc([N+](=O)[O-])c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579033 XSVCMBDJGKQQEF-SIKLNZKXSA-N 402.362 4.049 30 1 HIEF COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1Br 653808104 LQBZCTLPSCSUCP-KPKJPENVSA-N 419.271 4.306 30 1 HIEF N#Cc1cccc(-c2cc(Nc3ccc([N+](=O)[O-])c4nonc34)ccc2C(=O)O)c1 1857594756 ALTODFDKRYRRET-UHFFFAOYSA-N 401.338 4.111 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C1=C(C2=O)[C@@H]2O[C@H](C)[C@@H](C)c3c(C)c(O)cc(c32)O1 2356417811 MYKUBENCMVPBLA-TXGZIGDDSA-N 412.482 4.207 30 1 HIEF CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)=C(O)C1 4695431 FHGIWOJPMSQUFQ-MFKUBSTISA-N 416.949 4.393 30 1 HIEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)OC)C(=O)O 8681372 HMJJWFFZRCLIDN-UTKZUKDTSA-N 402.528 4.157 30 1 HIEF biogenic COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C/C=C\C(C)(C)O)[C@@H](C)C1=O 238787708 LUSZELLFBWUVBI-OROHFGJWSA-N 406.563 4.467 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)F)cc1F 587892565 TYUYJUMWANBCJP-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF O=C1C=C[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2c(O)cccc21 962961321 TZGZUACHYHAOHD-QFIPXVFZSA-N 415.411 4.059 30 1 HIEF CCOC(=O)[C@@]1([C@@H](C#N)c2ccccc2)c2cccc(Br)c2CCN1C 963282103 VFXTZQAEWQGULG-RXVVDRJESA-N 413.315 4.003 30 1 HIEF C=C1C(=O)O[C@@H]2[C@@H]1CC=C(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356688621 GYBVFKFSUVDOEQ-DNVJHFABSA-N 416.514 4.362 30 1 HIEF C=CCn1c(=S)sc2c(SCC(=O)N3CCc4ccccc43)ncnc21 6720863 ZGFRVQMWOXFZCQ-UHFFFAOYSA-N 400.554 4.090 30 1 HIEF C=C(C)n1c(=O)n(Cc2nc3cc(C(=N)N)ccc3n2CCC(C)C)c2ccccc21 28952221 OWMVDUVZQXBRTC-UHFFFAOYSA-N 416.529 4.022 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNCC(C)C)c(OC)c1 44280296 IZUXLGHIIBYYEH-OAQYLSRUSA-N 422.610 4.047 30 1 HIEF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C1 82158683 TUSANGPLJRTCNI-HDICACEKSA-N 403.530 4.124 30 1 HIEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(Cl)cc(Cl)cc1Cl 103193960 UEIGLUKTKBGYNA-PXLXIMEGSA-N 401.677 4.322 30 1 HIEF CCCCCNC(=O)NCCCC/C=C\CCCCCCC1=NO[S@@](=O)N1 148874956 ZETRATWVFBEXEP-VHFIAWIRSA-N 400.589 4.055 30 1 HIEF COc1ccc(/N=C/c2c(O)n(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1 169689322 FYJGGWJMSRCCKN-MFKUBSTISA-N 400.434 4.464 30 1 HIEF Cn1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccccc2)cc1/C=C\C(=O)NO 587647750 ODCRKEDNDUQZTO-NTMALXAHSA-N 402.410 4.267 30 1 HIEF CC(C)N1Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2C1=O 587883971 ASAZDXIDYMRWBT-UHFFFAOYSA-N 415.320 4.068 30 1 HIEF Cc1c(C(=O)O)oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886899 UKZVEOGVGKCVFZ-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF C=C(C#Cc1cc(Cl)ccc1OC)CN1CCCN(C(=O)OC(C)(C)C)CC1 587898276 FEPOCEXBBIRSJM-UHFFFAOYSA-N 404.938 4.199 30 1 HIEF Cc1cc([N+](=O)[O-])nn1C[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963209100 VTKGKGQAHZBESY-GGAORHGYSA-N 401.470 4.138 30 1 HIEF O=C[C@@H]1[C@@H]2CCN3CCCCC=CCC[C@@]4(O[C@H]14)[C@H]1NCCCCC=CCC[C@]21C3 2356630524 UCGVBSMQUITHFU-RXZRQWQRSA-N 412.618 4.260 30 1 HIEF CC1=C2C(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@@H]2C 2356646656 KLTPAUQDYRELPI-AQHUBXFRSA-N 423.597 4.389 30 1 HIEF Cc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C 13679707 YKQLINABFSSIOQ-UONOGXRCSA-N 417.435 4.412 30 1 HIEF CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cc2CC1 28704209 VFOQAVYBDYGMOW-UHFFFAOYSA-N 417.534 4.056 30 1 HIEF COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 45387764 FERHZDPEMHHPIA-FIFLTTCUSA-N 414.454 4.034 30 1 HIEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95897948 QAQICSDMPHQURL-GVAUOCQISA-N 416.496 4.250 30 1 HIEF C=CCOC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100941946 JVCNBEKOOOPXNX-WBANQOEISA-N 422.525 4.218 30 1 HIEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3cccc([N+](=O)[O-])c23)cc1O 140332487 TXBZBYOJNYBQIT-OCIXRKKMSA-N 406.394 4.045 30 1 HIEF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587044224 XUBHGDQYVOJLJD-KRWDZBQOSA-N 412.902 4.374 30 1 HIEF N#Cc1cc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2cc1C#N 587231231 ODEAHBABSWYMFP-UHFFFAOYSA-N 422.448 4.195 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]21 118933070 XIWDJGGXTXWMPP-ZGMGLBCWSA-N 424.562 4.260 30 1 HIEF C=CCOC(=O)NC1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587741253 GPISCXOSXBUOPH-YXZFSOQLSA-N 411.315 4.173 30 1 HIEF Nc1cccc(C(F)(F)F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892158 AITRBOJKYFZBJW-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF COC(=O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894742 YFESISNBKHMGML-CLFYSBASSA-N 420.267 4.029 30 1 HIEF N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 1857588616 CUKZSWUDTBMIJN-UHFFFAOYSA-N 413.458 4.248 30 1 HIEF COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C(\C)C(C)=O)nn2)cc1 42989744 LYMFTBZKNDMJPP-BUVRLJJBSA-N 404.470 4.128 30 1 HIEF CN[C@H]1CCC[C@H](n2cc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)n2)C1 100411274 NMCMBEJKNQYJAZ-VCIIOXSNSA-N 401.514 4.440 30 1 HIEF O=c1nc(-c2ccc(C#Cc3ccccc3)cc2)[nH]c2c1CN(Cc1ccccc1)CC2 473088534 IPGSLFQVXWWGRW-UHFFFAOYSA-N 417.512 4.395 30 1 HIEF C=CCc1cccc2nc([C@H](CC)n3cc(I)c(C)n3)[nH]c12 587184811 NGFKZPGZSLZVEH-HNNXBMFYSA-N 406.271 4.400 30 1 HIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587792610 PNUGPYYROCTTLX-FVINQWEUSA-N 418.310 4.427 30 1 HIEF C=C[C@@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179273 KDVBXRQCXUEUDV-BEFAXECRSA-N 411.807 4.396 30 1 HIEF CC[N+]1(CC)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772589242 ATCXXPYJBYSSKC-UHFFFAOYSA-O 407.947 4.260 30 1 HIEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(Br)cc2C1=O 1857743726 WHAQWGUAUYUGHF-OWBHPGMISA-N 420.060 4.183 30 1 HIEF COc1cc2c(c(OC)c1C(=O)C=C(O)c1ccc3c(c1)OCO3)C=CC(C)(C)O2 2356587225 CHMQLCYFVBURMW-UHFFFAOYSA-N 410.422 4.399 30 1 HIEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](OC(C)=O)[C@@H]2O 2356682092 MUFPONHNLINTSX-YBAGCFLBSA-N 402.531 4.116 30 1 HIEF COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3nc(C#N)ccc23)ccc1O 14956327 TWOZKVSBPIYOGM-UWVJOHFNSA-N 408.417 4.308 30 1 HIEF O=c1c2sccc2nc(SC/C(O)=N/C[C@H]2CCCO2)n1C1CCCCC1 33744734 IKDAIHVIEQLCRX-CQSZACIVSA-N 407.561 4.191 30 1 HIEF Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc(C#CC3CC3)ccc21 45484421 ZEVFHALEZXQWMF-UHFFFAOYSA-N 424.431 4.392 30 1 HIEF COc1ccc(N2C(=N)[C@H](C#N)[C@@H](c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1 169689356 LWDRQIZGYNZRAA-WIYYLYMNSA-N 400.482 4.454 30 1 HIEF CCOC(=O)[C@@H]1C(=O)/C(=C\c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl 473180284 HMWBVXRIMOMPSB-POZSWIFCSA-N 409.829 4.066 30 1 HIEF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(C#N)c(C#N)cc3[nH]1)N2 587032618 UXSUDZZBDLWBTN-FNQVVVRFSA-N 420.523 4.433 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1O 587878220 RVCQLZXBBPUDOI-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF CCCCCCCOCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@@H]12 1857593881 GJAXQWMETRTSDF-FGEXJBCWSA-N 403.522 4.307 30 1 HIEF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)CC[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3 2356718934 KSQRSKKEHRYRCT-IOXRBQKFSA-N 410.510 4.385 30 1 HIEF COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1C#N 13582516 QMRDAGPTZAPMJI-UHFFFAOYSA-N 413.525 4.065 30 1 HIEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5nsnc5c4)CC3)c2c1 13582540 KCOLXAMZGORQBP-UHFFFAOYSA-N 416.554 4.189 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(F)cccc1Cl 102134398 ABHMLSZZVJVUDO-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF C#CCN(Cc1nc2cccnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193292 GSMVPTUMFHNTSE-UHFFFAOYSA-N 408.461 4.342 30 1 HIEF N#Cc1cc(F)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587555987 IHKHTUGDOVDCFB-NQIIRXRSSA-N 406.325 4.014 30 1 HIEF CC1(C)Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587885099 XXGDVXZTBAULOQ-UHFFFAOYSA-N 402.277 4.058 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)ncc(Br)c1Cl 587903193 MMDIKZUXPSLKOR-UHFFFAOYSA-N 401.043 4.258 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 587905775 HVVGAGDGLTUZOK-IBGZPJMESA-N 415.873 4.399 30 1 HIEF Cc1nc(C)c(/C=C2\CN(C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C 1772579610 LIWQRRXPRWNTKR-VDEHPEQNSA-N 420.561 4.138 30 1 HIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3csc(C)c3C)cc2)nc1C 1857584605 SEAPDIKKNQNIHC-AFUMVMLFSA-N 407.568 4.404 30 1 HIEF CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccccc1 28951203 BBMKJPDKBXILOP-VWLOTQADSA-N 403.526 4.342 30 1 HIEF CCc1ccc([C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1 82065077 XIZQCTOGTZMHJU-OALUTQOASA-N 413.543 4.332 30 1 HIEF C=CCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1 84732986 QGZAJCRLVKMTHP-UHFFFAOYSA-N 411.502 4.181 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)cc1F 102054798 UPEASQCOQGYQCR-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)Oc2cccc(Cl)c2)N1 587698813 JQKVZRWQJMSMAH-QEIWDELWSA-N 412.686 4.463 30 1 HIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ncc(C2OCCO2)s1 963183865 CCUINBTVXYWCIX-CTNGQTDRSA-N 403.507 4.401 30 1 HIEF N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccccc3)on2)c1 61926802 MZBLFXSDTRRIMI-FQEVSTJZSA-N 400.438 4.166 30 3 HIEF O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N\OCc1ccc(Cl)cc1Cl 13133110 MOVLVBZQGVQSQG-VLNKQXQBSA-N 417.292 4.211 30 1 HIEF COc1cc(OC)c(/C=C/C(=O)/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1 38968150 PTUKTCBHAPYGEZ-FIFLTTCUSA-N 414.454 4.034 30 1 HIEF O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO 72116278 RATFTOZVIXBAHT-MDZDMXLPSA-N 417.431 4.294 30 1 HIEF Ic1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1 84710255 QHTDVUVTKXHJTK-GIJQJNRQSA-N 406.252 4.256 30 1 HIEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OCC#N)c1 587572397 OVUAPHARXCHIRV-OFNKIYASSA-N 403.390 4.006 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCCC2)c(=O)c1Br 587911973 AKIWNKXKYCDQBJ-UHFFFAOYSA-N 407.695 4.183 30 1 HIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)Nc3cccnc3)c2)c(OC)c1 13827255 QGEZUTKZUZNHJC-MDZDMXLPSA-N 418.449 4.256 30 1 HIEF C=C(C)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2O4)O1 14440879 OWIGAXHPCXOLFN-HNNXBMFYSA-N 408.406 4.375 30 1 HIEF biogenic Cc1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1F 473194494 OLFIWZVDXIBANQ-UHFFFAOYSA-N 419.384 4.272 30 1 HIEF COc1ccc([C@]2([C@@H](F)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587554580 IUOCYTSXQLGREC-MIZPHKNDSA-N 405.381 4.120 30 1 HIEF CCOC(=O)c1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875174 OPCZYSVINGTIMO-UHFFFAOYSA-N 404.293 4.075 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc[nH]n2)c(F)c1 587894575 PNZCHDFTFMELES-UHFFFAOYSA-N 402.256 4.233 30 1 HIEF O=C1C=C(Cl)[C@@]2(C=C1Cl)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962963404 YELLAOGWCHWPGC-GOSISDBHSA-N 418.242 4.380 30 1 HIEF O=C1C(Cl)=C(Nc2ccc(C(F)(F)F)cc2)C(=O)c2[nH]c(C(F)(F)F)nc21 27109773 VLVUKMFWIKZYQQ-UHFFFAOYSA-N 409.673 4.389 30 1 HIEF COC(=O)C[C@@H](c1cccnc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccc(C#N)c1 34987498 RGZYOFBKBBGPLO-JTHBVZDNSA-N 407.514 4.029 30 1 HIEF Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1ccccc1 45302793 XEYCPHCBQNPWKD-QHCPKHFHSA-N 423.472 4.052 30 1 HIEF CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504465 JPXHOHYBSIDZNW-SQJMNOBHSA-N 403.478 4.437 30 1 HIEF COc1cc(C#N)ccc1OCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570450 IWSGTXKIIQTFSG-UGKGYDQZSA-N 417.417 4.072 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713459 CIYAIGQQWPCDCL-DGIBIBHMSA-N 406.274 4.289 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C(=O)O)cc1Cl 587893166 MXWULTCZFYYFEP-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1cccc(/C=N/O)c1O)CC2 1772657344 KWJRGHWUUXXBOL-AQPAOHHBSA-N 418.493 4.365 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C=C(C)CC)CC[C@@]2(C)C[C@H]1OC(C)=O 2356398079 LDRZYGUMWIDMBB-WTMJVXIESA-N 418.530 4.442 30 1 HIEF CC(C)OCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 96174488 LQORYZAQOGZPJE-SDNWHVSQSA-N 407.514 4.155 30 1 HIEF C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)[C@@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C 137166084 TZLAKQNUAICCGL-FNWJNQQDSA-N 400.559 4.240 30 1 HIEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC[C@H](c4ccccc4)C3)n2)cc1 201767783 SADFGTAKQDXLQB-NRFANRHFSA-N 403.507 4.189 30 1 HIEF C#CCOc1ccc(OC)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587790201 GJWRTVDTSNACEZ-ODXCJYRJSA-N 404.279 4.232 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(I)c2n1 587917704 QLHFUBVHNFIIKF-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(O)CC1(F)F 1772585284 RKRDXXXIGJTZKI-UCCIQRKVSA-N 424.447 4.217 30 1 HIEF O=C1C[C@H](c2ccccc2)c2c(O)cc(O)c(C(=O)/C=C/c3ccc(O)cc3)c2O1 13397200 FWYBHSPKZODKKZ-VGMNTSGFSA-N 402.402 4.141 30 1 HIEF COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)cc1 28871197 MDTRFOXHEPEVAB-JXMROGBWSA-N 411.498 4.123 30 1 HIEF O=C(O)c1ccc(N/N=C\C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)cc1 33560808 JKGHEBZJPBMGTF-QTSWSXMQSA-N 403.482 4.246 30 1 HIEF C[C@@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 40330946 SSFVOEAXHZGTRJ-QGZVFWFLSA-N 416.758 4.138 30 1 HIEF N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@H]2c2ccc(C(=O)O)cc2)cc1 62224693 UCQQMFOVKKIDBJ-NRFANRHFSA-N 424.416 4.047 30 1 HIEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(Cl)c(Cl)c1 100703989 UGHBYZGXHCVKAH-KAECEXQPSA-N 408.241 4.405 30 1 HIEF COC1=CC(=O)[C@@]2(C=C1C(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587810597 LFVLPLWCWLGIRS-GIPWTMENSA-N 408.311 4.403 30 1 HIEF COC(=O)c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587875249 PXEMWWDKPXQMES-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF Cc1nc(Cl)c(C#N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881682 WNTALEJGBKECIZ-UHFFFAOYSA-N 406.700 4.241 30 1 HIEF C#C[C@@]1(c2ccc(Br)cc2F)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962629644 POXOEINQXUKSNF-LRTDBIEQSA-N 418.306 4.359 30 1 HIEF C=C[C@@](C)(O)CCC=C(C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356545555 LDTUOQZIWNHMNQ-UQBPGWFLSA-N 424.493 4.094 30 1 HIEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1 13817021 UOLSVOSVYYBVSQ-XMMPIXPASA-N 409.482 4.263 30 3 HIEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)c1 95877773 PVJUJXJQWNLLFJ-NQHRYMMQSA-N 415.537 4.482 30 1 HIEF C=C1CCC[C@@H]2Nc3ccccc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 169346909 GWSSZTXGGSFAKE-SFTDATJTSA-N 402.947 4.481 30 1 HIEF Cc1cc(Br)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587890221 WDDDGKOEKMIXMA-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF Nc1ccc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892885 OOLBQBHXPZXMLL-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF C[N@+]1(CC2CC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772598849 IWWYNEIRXWJYJR-RUZDIDTESA-O 419.958 4.260 30 1 HIEF CCN(CC)CCC/N=C/c1c(O)n(-c2c(C)cccc2C)c(=O)c2ccccc12 1779698562 WJLRPAMLKOZWPE-YZSQISJMSA-N 405.542 4.464 30 1 HIEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(=O)CCC)[C@H]4[C@@H](C1)O[C@H]2[C@H]34 2356437618 ZVNPGFHUFODMEX-KAXKSQFDSA-N 404.547 4.088 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C(C)=CC)CC[C@@]2(C)C[C@H]1OC(C)=O 2356541903 ZLPUSFMBNGFJFT-CLWLKPMESA-N 404.503 4.052 30 1 HIEF C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]1C 2356718666 BZEFQUTWHGLKRU-YBEJDXRFSA-N 416.901 4.159 30 1 HIEF N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1 4238061 UDEHQXXDVARLGW-UHFFFAOYSA-N 420.488 4.248 30 1 HIEF COc1cc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 45349280 GFWKSHKNWYSFQB-MDWZMJQESA-N 402.443 4.024 30 1 HIEF CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081618 KCTAUMFFKFGYAB-OAQYLSRUSA-N 416.477 4.304 30 1 HIEF CCc1csc(N2[C@@H](C#N)[C@@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2CO)n1 95897978 DZJDVGNJBTYQHI-RJGXRXQPSA-N 417.509 4.101 30 1 HIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cccc(F)c3)cc2)c1 100088778 ZMTUURPSCGUFNJ-BKFWDETESA-N 412.468 4.336 30 1 HIEF CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587525810 OHJCGHAQXICEFG-DEOSSOPVSA-N 406.482 4.461 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]c(I)cc12 587917832 ULURCLNMPJEMIY-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)CC1(F)F 1772585283 RKRDXXXIGJTZKI-KJQHQIRPSA-N 424.447 4.217 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(CO)CC[C@@H]2O[C@@]21C 2356575967 ISSYTMWXBGIZDF-RRJCBXKSSA-N 418.574 4.404 30 1 HIEF COc1c(C)c([C@]2(C)O[C@@H]2C(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@@H]23)oc(=O)c1C 2356723454 JSVLNARHSWZARV-JWSVBIHBSA-N 416.514 4.107 30 1 HIEF COc1ccc(N2CN3OC(=O)N(c4ccc(OC)cc4)[C@@]3(c3ccccc3)C2)cc1 1661569 SDGLPUMPHYFLKC-XMMPIXPASA-N 417.465 4.208 30 1 HIEF CC1(C)[C@@H](C#N)[C@H]1C1=C(N2CCOCC2)[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]2C1 5742405 DYKSYXPSOORRKF-VQXTXHPASA-N 420.553 4.414 30 1 HIEF CN(C)c1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)cc1 66139385 MHDPYQQNPMCPSZ-OAQYLSRUSA-N 401.470 4.013 30 1 HIEF CC(=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 101909956 NGGOVTJUPVNNNR-YIONYMPKSA-N 402.531 4.404 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(C)s1 104113632 RYMFTRNMOHVBFR-OJVPQAAASA-N 417.527 4.461 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587749798 ZJBXONDXPWCHPK-VOJFVSQTSA-N 404.239 4.188 30 1 HIEF Cc1noc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587878819 AQRUNUPUYUJBLW-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF CC[C@H](Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587879618 WUYSHFYYPMBVRC-OAHLLOKOSA-N 418.320 4.357 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C(F)(F)F)cc1 587892414 HBJNBHKLWHCDAV-UHFFFAOYSA-N 414.210 4.449 30 1 HIEF Cc1cc(OCc2nn(C)c(OC3CCCC3)c2-c2cccnc2)ccc1C#CCO 621478530 XCHZARRUDMZJOX-UHFFFAOYSA-N 417.509 4.035 30 1 HIEF C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]1C 2356718665 BZEFQUTWHGLKRU-PJSLSNPZSA-N 416.901 4.159 30 1 HIEF CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)/C1=N\O 13910185 FGDNFPNCPQBSPZ-MHDFOHGKSA-N 412.412 4.138 30 1 HIEF N/C(=N\CC1CCCCC1)c1c(Nc2ccc(Br)cc2)s[nH]c1=O 34802621 XUOULIHLUHFOPO-UHFFFAOYSA-N 409.353 4.228 30 1 HIEF COc1cc(Nc2ncc3ccn(-c4cccc(CC#N)c4)c3n2)cc(OC)c1OC 36348847 LPQTYKOOCPZADK-UHFFFAOYSA-N 415.453 4.256 30 1 HIEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 95579202 KSSJRLPUQDOCNU-GOSISDBHSA-N 406.463 4.243 30 1 HIEF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(Br)=CC1=O 587680351 IOWOKWJRJSRWIB-ABKXIKBNSA-N 415.100 4.126 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2ccnc2S)cc1 587897186 WJINBXJNAVJWRS-UHFFFAOYSA-N 416.333 4.178 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2ccc(C(=O)O)c(O)c2)c1 587904095 BFWTWLKEALLUCJ-UHFFFAOYSA-N 421.836 4.405 30 1 HIEF Cc1ccsc1CNc1c(C#N)cc(-c2ccc(CN(C)C)cc2)c2nncn12 1772602397 BVYSRBICAFJOOB-UHFFFAOYSA-N 402.527 4.312 30 1 HIEF CO[C@H]1C=C(C2=C[C@H](OC)c3cc(C)cc(O)c3C2=O)C(=O)c2c(O)cc(C)cc21 2356461315 BCJZNJYVRTUZBS-PMACEKPBSA-N 406.434 4.035 30 1 HIEF N#Cc1ccc(C(=O)Nc2cccc(-c3cccc(CN4CCC(O)CC4)c3)c2)cc1 230559423 MCBPESVSBVJKHC-UHFFFAOYSA-N 411.505 4.434 30 1 HIEF CCCCCCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 253635501 QTJRUOTYSFDBGG-MLNNCEHLSA-N 403.673 4.255 30 1 HIEF C=CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587340349 SHQABIHZDBTFIB-WIOPSUGQSA-N 415.420 4.318 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(N2CCCC2)c1 587895178 DDDPKFRQSLSTFH-UHFFFAOYSA-N 405.300 4.443 30 1 HIEF C=C[C@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179276 KDVBXRQCXUEUDV-DNVCBOLYSA-N 411.807 4.396 30 1 HIEF O=C1C=CC2(C=C1)OC[C@H](Cc1ccc(Br)cc1)C(=O)N2c1ccccc1 1857575565 VVAXZJMJNUFXRL-KRWDZBQOSA-N 424.294 4.063 30 1 HIEF CC(C)=CC[C@@H](OC(=O)C=Cc1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356335726 BXLJKAWHYOWTSY-OAQYLSRUSA-N 418.445 4.385 30 1 HIEF O=C1S/C(=N\c2ccccc2)N(CCNc2ccnc3cc(Cl)ccc23)C1=O 40874942 VVHFLWAINGKVJW-GFMRDNFCSA-N 410.886 4.090 30 1 HIEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccccc3)CC2)c1 72101969 ITMPMMZJMUKOIA-RWEWTDSWSA-N 402.498 4.449 30 1 HIEF C=C1CCNC[C@H]1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1 150059002 STWDLMHONRHMTF-HXUWFJFHSA-N 419.435 4.262 30 1 HIEF CCCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885899 GKVTWLIKMIXNHT-UHFFFAOYSA-N 403.309 4.442 30 1 HIEF CC(C)[N@+]1(C)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772574090 BXGKHPWNUPSCBA-XMMPIXPASA-O 407.947 4.258 30 1 HIEF CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@]1(C2)OC(C)=C(C)C1=O 1857613392 YOGNRMVKJKSFPY-SPSFWMDKSA-N 400.471 4.360 30 1 HIEF CCCCCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@@H](O)C#CC#CCO 2356409628 OCOSAPZCXDXMOA-SDHOMARFSA-N 406.607 4.106 30 1 HIEF CN(C)c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 2356825190 ZNABXIFTOHIUDN-UHFFFAOYSA-N 405.414 4.434 30 1 HIEF CC1CCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/[C@@H]3CCC[C@@H](C)[C@@H]3C)c2)CC1 4661006 MGUMHGQFUPOHMX-GQIGUUNPSA-N 410.555 4.376 30 1 HIEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3ccncc3)CC1)C2 45227628 SKPGBDVTZCGSKM-UHFFFAOYSA-N 403.530 4.082 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=N)[C@H](C#N)[C@@H]2c1cccc(OC(=O)c2ccco2)c1 169688776 SQYXWRSNIQJZAF-BEFAXECRSA-N 404.422 4.373 30 1 HIEF N#Cc1cc(Br)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587077237 SETMSFLDIZLKBE-HNNXBMFYSA-N 401.651 4.467 30 1 HIEF N#Cc1cn2c(NC3CCCCC3)c(-c3cc4ccccc4n4nnnc34)nc2s1 1857604710 ZQIIXGJUXJDZNV-UHFFFAOYSA-N 414.498 4.270 30 1 HIEF C=C(C)C1=N[C@H](c2nc(C=C[C@@H](OC)[C@@H](C)C(=CC(=O)OC)OC)cs2)CS1 2356698014 ANGKCYLBHBLXFP-VNQPRFMTSA-N 422.572 4.273 30 1 HIEF CC(=O)Nc1ccc(Sc2nc(N)c(C#N)c(-c3cc(F)cc(F)c3)c2C#N)cc1 28567142 CGULCHUARFFFFD-UHFFFAOYSA-N 421.432 4.462 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@@]4(C)[C@@H]3CC[C@@]12C 169713503 MYXJVSPEMIHFKQ-TZHDQTJSSA-N 413.606 4.084 30 1 HIEF CCCN(CCCNc1nccc([C@H](C#N)c2nc3ccccc3s2)n1)C(=O)CC 169718889 ROBIDOYKVQMGFS-INIZCTEOSA-N 422.558 4.192 30 1 HIEF COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)c1OC 169721907 KXWMABLGFVTSAK-XPIZARPCSA-N 402.450 4.335 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(CCCCc2ccccc2)c2ccccc2c1=O 473128383 ZJMPWJWJOLCFDW-KQWNVCNZSA-N 419.477 4.212 30 1 HIEF C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]45O[C@@]25CC[C@@H]1C3 523041755 PXIPKTGYZHWPMS-IQZDKHKASA-N 402.531 4.493 30 1 HIEF biogenic N#Cc1cc(Br)c2[nH]c(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc2c1 587167803 FDENLTBGTPZQPG-UHFFFAOYSA-N 423.249 4.461 30 1 HIEF CCCCCCCC(=O)NCCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587227970 FFSWIBBOUUMMRR-UHFFFAOYSA-N 424.339 4.433 30 1 HIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587523397 IHSDTOYEDLMCKF-KBMIEXCESA-N 410.510 4.357 30 1 HIEF C#CCOc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587790099 FHYBDQZKXJQZCP-BUXKBTBVSA-N 404.279 4.232 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccccc2C(F)(F)F)c2ccccc12 1857583595 QUNCMJOJFJBVRR-PXNSSMCTSA-N 401.384 4.471 30 1 HIEF COc1ccc(NC(=O)CN2C(=O)/C(=N\c3cc(C)ccc3C)c3ccccc32)cc1 1911572076 KQBLZOCDRUCRFZ-PNHLSOANSA-N 413.477 4.418 30 1 HIEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3OC(C)=O 2356337115 VVIUOIJWOANYOG-VJDUZYELSA-N 402.531 4.239 30 1 HIEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H]([C@H](O)[C@H](C)CC)[C@@H]3C2=CO1 2356397613 GMHISLNOVNIJFP-FULBBHTPSA-N 420.933 4.417 30 1 HIEF CCCCC(CCCC)=NN/C=C1\C(=O)N(CC)c2cc(C3=NNC(=O)CC3)ccc21 4350951 GUEOXXNMVVJKIJ-SILNSSARSA-N 423.561 4.334 30 3 HIEF CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 13803404 RXIPPQMJCYDVEA-HCMSTVRCSA-N 400.526 4.468 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791596 LZTXMVHOUSVQPL-XLDAUDPLSA-N 418.618 4.430 30 1 HIEF O=C(Cc1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@H]21 95877394 PKNBENUQPLCKNO-AQHOXQCLSA-N 422.528 4.005 30 1 HIEF FC(F)(F)c1nc(Cl)[nH]c2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc1-2 587120457 JUCPNRJGKUGQNI-UHFFFAOYSA-N 424.614 4.404 30 1 HIEF C[C@H](O)[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337689 OJXPUMBPRCHNFL-BEYHJKFUSA-N 403.409 4.038 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#CC(C)(C)O)s2)N1 587848982 QLVRMKNDUGMYLG-ADLMAVQZSA-N 408.336 4.396 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(Cl)cc1F 587893529 WIWZACJQGLSQGS-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(SC)cc1)CCN(C)C3 618008631 MFJSCPKGXJGMTD-UHFFFAOYSA-N 415.609 4.435 30 1 HIEF Cc1cc2c(cc1Cl)[C@]1(NCCc3cccc(-c4ccccc4)c31)[C@@H](C=O)C(=O)O2 962665404 HVPKIZWKDWWDOM-CPJSRVTESA-N 417.892 4.439 30 1 HIEF N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@H](C(=O)O)c1ccccc1 13558040 FNGMUDVQNLIJNQ-QFIPXVFZSA-N 403.390 4.071 30 1 HIEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13833150 PHXGHVYEHFIZEC-AREMUKBSSA-N 424.548 4.321 30 1 HIEF C=CCN1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1 40953574 OJTXNVIVXLDWAY-MHECFPHRSA-N 403.526 4.155 30 1 HIEF CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 71317579 ARAISMMGTJNDEL-JLTOFOAXSA-N 413.901 4.423 30 1 HIEF N#CCCN(CCC#N)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccccc1F 82151472 MYPATKMTBKUNQE-UHFFFAOYSA-N 420.492 4.297 30 1 HIEF C=C1[C@@H](O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@@H](C)C(=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 197297289 SGEDTTDYIVCASL-STGUNKDASA-N 406.563 4.070 30 1 HIEF N#CC[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340691 VMFJZIRZZUJLGD-ISKFKSNPSA-N 417.392 4.428 30 1 HIEF CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587736010 YAQAWUULYZJHGH-WQBCIRTESA-N 411.315 4.067 30 1 HIEF Nc1nc(-c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cs2)cs1 587897541 IPHDGIAFONEGPL-UHFFFAOYSA-N 422.362 4.471 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(S(C)(=O)=O)c1 587914569 JMTKLYDGWQNURQ-UHFFFAOYSA-N 404.793 4.051 30 1 HIEF COc1cccc([C@@H]2C3=C(Nc4ccccc4S2(=O)=O)c2ccccc2C3=O)c1 1857586038 ODPLAIGKRJGRCO-HSZRJFAPSA-N 403.459 4.243 30 1 HIEF COc1cccc(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c1 28871206 PFRKQPGLTBUWLE-CMDGGOBGSA-N 411.498 4.123 30 1 HIEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82159622 YYMGFKGRLOZZRL-ROUUACIJSA-N 403.530 4.124 30 1 HIEF O=C(O)C(=O)/C=C(\O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1 100943377 VQORVIRHFMXBSL-STZFKDTASA-N 413.901 4.261 30 1 HIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 103174601 YTVIHENQGPSJKQ-WMZHIEFXSA-N 424.493 4.340 30 1 HIEF CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1[C@H]2CN([C@@H](C)CC#N)C[C@H]21 148080141 QCJFAISMDLFRKS-JLMZAJLHSA-N 418.467 4.074 30 1 HIEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCc1ccccc1 13733133 WYDJZBVFPQAYBU-XOZDTIMBSA-N 406.570 4.218 30 1 HIEF CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1 28825121 KUYNMYBNRQCGCC-UHFFFAOYSA-N 410.583 4.302 30 1 HIEF in-vitro CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CCCN(C)C)c(OC)c1 44005192 ILKOXIBTNMMKHU-NRFANRHFSA-N 422.610 4.144 30 1 HIEF CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2O[C@@H](C)C(=O)O)c1 73388703 HVZVVLLBSIGRPP-HNNXBMFYSA-N 420.914 4.084 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc3c2OCCO3)N1 587732759 MOEVSVZHRXPQGH-ODXCJYRJSA-N 417.278 4.051 30 1 HIEF C[C@H](C(=O)O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587875474 UYSFIRIQZICFES-AWEZNQCLSA-N 404.293 4.086 30 1 HIEF C[C@H](Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1C#N 95576117 LLKOJVHAJZHGDJ-NSHDSACASA-N 402.328 4.089 30 1 HIEF CN[C@@H]1CCC[C@@H](n2cc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)n2)C1 100411278 NMCMBEJKNQYJAZ-AUQBQEIQSA-N 401.514 4.440 30 1 HIEF COc1ccc([C@@](C#N)(CCCN2CCN(c3ccccn3)CC2)C(C)C)cc1OC 299840531 XYGWSVGHCJXJHY-RUZDIDTESA-N 422.573 4.119 30 1 HIEF Cn1c([C@@H](C#N)c2ccccc2C#N)ccc1[C@H]1NCC(C)(C)c2cc3c(cc21)OCO3 963390480 KAXXDCUUDJBJFF-DFBJGRDBSA-N 424.504 4.251 30 1 HIEF CN(/C(N)=N/C(=O)/C=C/c1ccccc1)[C@@H](C#Cc1ccccc1)Cc1ccccc1 203471823 YPKIGZBWBCSTNA-ZOFLOHRWSA-N 407.517 4.136 30 3 HIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 34801159 NXDONCXLPWAONO-VUHVDNMGSA-N 416.583 4.005 30 1 HIEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95897995 DWFLGULYSFVFLO-SMIHKQSGSA-N 417.484 4.252 30 1 HIEF O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1cccs1)c1ccc(F)cc1)CC2 95573084 OLWHTXKVELVHRO-FYJGNVAPSA-N 422.481 4.132 30 1 HIEF CCCCCCc1cc([S@@+](C)(N)=O)cc2c(=O)c3cc(C(=O)O)ccc3oc12 377836279 PLMIUUBYGDLUDD-NDEPHWFRSA-O 402.492 4.129 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713113 BDVUORNJDMWQEQ-APBUJDDRSA-N 406.274 4.289 30 1 HIEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CN(C)Cc1ccccc1 587875631 YRXWQGFGZQTUIK-UHFFFAOYSA-N 401.337 4.344 30 1 HIEF Cc1cc2c(cc1Cl)[C@]1(NCCc3cccc(-c4ccccc4)c31)[C@H](C=O)C(=O)O2 962665413 HVPKIZWKDWWDOM-NLFFAJNJSA-N 417.892 4.439 30 1 HIEF CCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)c1 1772627219 SWRNZLHDCKJWAT-GAJHUEQPSA-N 407.514 4.202 30 1 HIEF N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)[C@H]2CC[C@H](C(F)(F)F)CC2)n1 1772651159 VQDKNSUQYFPBCB-HDJSIYSDSA-N 422.382 4.344 30 1 HIEF O/N=C1/c2ccc(F)cc2C[C@@H]1CCN1CCCN(c2ccc(Cl)cc2)CC1 1857566795 RTGXFMILHOZZOV-SYZQMYNQSA-N 401.913 4.432 30 1 HIEF C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O 95586925 VVIUOIJWOANYOG-VDJOULASSA-N 402.531 4.239 30 1 HIEF C=CCN(C(=O)c1cccc(N2C(=O)[C@H]3CC=C[C@@H](C)[C@H]3C2=O)c1)c1ccccc1 100812284 OWIRVDYTDOCNAH-VOQZNFBZSA-N 400.478 4.221 30 1 HIEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C1=O 587040020 YWEXDACTZHCBAU-JTQLQIEISA-N 423.338 4.393 30 1 HIEF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(C#N)cc(Br)c2[nH]1 587116119 ONOSATRUFIXHIJ-UHFFFAOYSA-N 404.577 4.270 30 1 HIEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4C(C)=CC(=O)C4=C(CO)CC[C@@H]23)O1)CO 2356340613 TZGHSWATRGZYMQ-DIHBGHTQSA-N 400.559 4.123 30 1 HIEF C=C(C)C(=O)CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356399116 MVTNOAAOIFWTKJ-ZLSIYFNSSA-N 412.526 4.142 30 1 HIEF CCOC(=O)OC[C@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1cccc(N(C)C)c1 7992618 LPSZZSHPYZRHNS-OEMFJLHTSA-N 421.493 4.048 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn([C@@H](C)C(=O)O)c1C1CC1 587914543 IYHKJXFOUSTVSV-JTQLQIEISA-N 412.795 4.487 30 1 HIEF COC1=C(OC)[C@@]2(c3ccccc3C1=O)c1ccsc1CCN2Cc1ccco1 962712669 VSHWNJOXLFAWRT-HSZRJFAPSA-N 407.491 4.344 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)nc2)c2ccc(Cl)cc12 1857620420 SXBSBFUWAYRGTP-VQIMIIECSA-N 403.265 4.154 30 1 HIEF C=CC(=C)CC[C@@]1(C)[C@@H](C)CC[C@]23C(=CC(=O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O 15157434 VXDGLMKJOZOWRO-YFPXJEIVSA-N 416.514 4.255 30 1 HIEF COc1cc(C(=O)OCCCC2=CC(=O)c3ccccc3C2=O)c(O)c2ccccc12 28457256 YJCNTTCXXZKRCB-UHFFFAOYSA-N 416.429 4.497 30 1 HIEF CCCCCCCCc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1 38149359 MACKQKJDRGTJQY-FQEVSTJZSA-N 409.467 4.263 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CN[C@H](C)CC)c(OC)c1 43443254 AQGUVFGYLHNNMV-TZIWHRDSSA-N 422.610 4.190 30 1 HIEF CCCCCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O 43589937 AOFONBMVLAKEAL-LJQANCHMSA-N 403.479 4.218 30 1 HIEF O=C(/C=C/c1ccc2nc(CCc3ccccc3)c(NC3CCCCC3)n2c1)NO 136773235 MUOCNXRSCZQLCR-DTQAZKPQSA-N 404.514 4.383 30 1 HIEF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587116652 AFFRUFVLSKIOII-UHFFFAOYSA-N 411.237 4.201 30 1 HIEF CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CC2 587519173 WGEUQRVCNIFKST-FYSMJZIKSA-N 408.498 4.192 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](c1ccccc1)NCC(=O)N2 587909069 PFPCTVHSOGVXEG-DEOSSOPVSA-N 402.881 4.380 30 1 HIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ncc(C2OCCO2)s1 963183874 CCUINBTVXYWCIX-TZIWHRDSSA-N 403.507 4.401 30 1 HIEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)c2ccccc2)cc1 13746743 VLVGMLMTLWIGHN-UHFFFAOYSA-N 407.473 4.102 30 1 HIEF C=CCN1CCCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 28762137 YXROPZCHCADPMJ-VWLOTQADSA-N 405.586 4.452 30 1 HIEF CCCCCCCCC/C=C/C(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@H]2O 136894274 IPXWNHKZNHVKLL-NELJVSICSA-N 418.486 4.270 30 1 HIEF COc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587735242 VBELYVZPSPJBML-MPBGBICISA-N 419.294 4.297 30 1 HIEF C=CCNc1nc(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587852050 JRVHRGSRNCXUEM-MGNBDDOMSA-N 410.356 4.749 30 1 HIEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)F 587891725 FGLDJQKUYUGBRT-UHFFFAOYSA-N 409.219 4.177 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccnc(Cl)c1I 587917186 DCDWSFHPGJSMND-UHFFFAOYSA-N 404.034 4.401 30 1 HIEF C#C[C@]1(c2ccc(Br)cc2F)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962629652 POXOEINQXUKSNF-ZSEKCTLFSA-N 418.306 4.359 30 1 HIEF CCCCCCCCCN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)c2ccc(Cl)cc21 1772615948 HBKDDTDCCVNFOT-GOSISDBHSA-N 421.969 4.143 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)Cc1c[nH]c3ccccc13)=CCC[C@@]1(C)O[C@H]21 1857761323 VLJQRJVNHYEUMG-KWQRXZIBSA-N 421.493 4.009 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@H](C=CC=Cc1cccc(O)c1C(=O)O)[C@H](C)OC 2356581144 MWINYPFHEXRIRI-JBZZYGANSA-N 400.471 4.004 30 1 HIEF C=CCc1ccc2c(c1)[C@]1(O)CC[C@@H]3Oc4ccc(CC=C)cc4[C@@]3(CC=C)[C@@]1(O)O2 2356766729 YINXKCXACBGYQO-FICKONGGSA-N 416.517 4.481 30 1 HIEF C=C(C)CCCC(=C)C(=O)Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 15120679 TWKUVDCNWXXUAP-UHFFFAOYSA-N 424.449 4.486 30 1 HIEF biogenic N#CCn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21 28524100 AWLCGHPEKZDBDT-UHFFFAOYSA-N 422.790 4.105 30 1 HIEF Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@@H]3[C@@H]2C2CCCC2)ccc1C#N 58569344 SSZMAARPGXYFMA-GOTSBHOMSA-N 401.466 4.247 30 1 HIEF COc1ccc(/C=N/N=C(\C)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1 103293868 QUKYXQHWBMMVME-BMBVXPEGSA-N 415.449 4.489 30 1 HIEF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)CC#N)C[C@H]4C3)cc12 226067010 FVTUQHCVBUMWDH-HZPDHXFCSA-N 416.456 4.153 30 1 HIEF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cccc(C#N)c3[nH]2)CC1 587091818 PENJIBAJVORWIL-UHFFFAOYSA-N 424.423 4.240 30 1 HIEF CC1(C)C[C@@H](N)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884258 HPFJBDGLGMTCRJ-LJQANCHMSA-N 417.336 4.265 30 1 HIEF O=C(NO)[C@H]1CCC[C@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1 1857561433 CGZRDUIHQAKUEZ-WMLDXEAASA-N 414.310 4.108 30 1 HIEF CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C#N)cc3)n2)cc1 1857612244 DLNAZINCLYSSMT-UHFFFAOYSA-N 418.478 4.244 30 1 HIEF CC(=O)OC1=C2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H](C#N)C1=O 5664783 WDOBMYWYQITUSE-NHWJLCSOSA-N 413.514 4.090 30 1 HIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(OC)c2OC)cc1 40974589 IYQDSUKSRLEXAP-FMIVXFBMSA-N 416.271 4.447 30 1 HIEF CCCCCCCCCCCC(=O)O[C@H](CCN1CCOCC1)N1CCCC1=O 68588883 VRFKBNUENJDYNS-JOCHJYFZSA-N 410.599 4.121 30 1 HIEF biogenic CC[C@@H](C)Nc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc(C#N)cc2)n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c3ccccc3Br)[C@H]12 49032763 JYDMSJHRMCXSHZ-ZLZXIGQQSA-N 421.331 4.342 30 1 HIEF COc1ccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)NC4CCCCC4)[C@H]3CO)cc2)cc1 95898246 UEJLJRRJJUOYFY-HJOGWXRNSA-N 419.525 4.057 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]21 118933072 XIWDJGGXTXWMPP-WIBHAHMSSA-N 424.562 4.260 30 1 HIEF CC/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1 299857248 MPZVBZOUJBIZJW-FXBPSFAMSA-N 404.488 4.027 30 1 HIEF N#CCOc1ccc(Cl)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875518 WNJMYBNKBFILMZ-UHFFFAOYSA-N 421.711 4.454 30 1 HIEF C=C1CCCC(C)(C)[C@@]1(O)CCC(C)=CCCC(=CC[C@@H]1OC(=O)C=C1CO)CO 2356794547 LFSKUKLOZICYEK-WIOPSUGQSA-N 418.574 4.143 30 1 HIEF COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1 40379478 XUPKPFRFQBADCH-RPUDOLOISA-N 410.477 4.472 30 1 HIEF C=CCN(C(=O)c1cccc(N2C(=O)[C@H]3CC=C[C@H](C)[C@@H]3C2=O)c1)c1ccccc1 103225625 OWIRVDYTDOCNAH-HSQYWUDLSA-N 400.478 4.221 30 1 HIEF CCCOc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878561 KHYZKAARDQDXKD-UHFFFAOYSA-N 420.292 4.191 30 1 HIEF O=C(O)CCCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882533 FFXPSZPDCDHLAM-UHFFFAOYSA-N 404.293 4.111 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(=O)O)c1Cl 587892362 QTSJYIVYKUWBNA-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12 101501659 TZMFFXKRTCDOCE-FYJGNVAPSA-N 410.524 4.472 30 1 HIEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=COC[C@@H]2C(=C)CC[C@@H]3O[C@]3(C)CC[C@H]12)OC(C)=O 2356783005 KRKPZHRACHBZDS-OFTPXITESA-N 418.530 4.250 30 1 HIEF COc1cc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1O 87613143 IWEKPKFQEAKLPV-LSHDLFTRSA-N 423.450 4.085 30 1 HIEF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@@]23C)C1 83922059 HNGLSAZJLQWHMF-LUDSIQSGSA-N 417.546 4.428 30 1 HIEF in-vitro Cc1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c(=O)c1C 587884221 FWQLEUAXRRKQAG-UHFFFAOYSA-N 413.304 4.162 30 1 HIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587589074 NJEZWLQAZJZUDX-RDPSFJRHSA-N 416.433 4.311 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc3c2OCCO3)N1 587732757 MOEVSVZHRXPQGH-MPBGBICISA-N 417.278 4.051 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(O)n(-c3ccccc3)c(=O)c2c1 587909179 RREKYEPYVYTLTD-UHFFFAOYSA-N 402.837 4.153 30 1 HIEF Brc1cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586914070 UIAHBMUIHBIOJN-GOSISDBHSA-N 406.324 4.370 30 1 HIEF N#Cc1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1C#N 587090854 AAKWUPNYZSVVJB-UHFFFAOYSA-N 411.265 4.328 30 1 HIEF Cc1ccc2cc(-c3ccc(-c4ccc(F)cc4)n3CC(=O)N=C(N)N)ccc2c1 29039981 HOFOLGCOYZMCFX-UHFFFAOYSA-N 400.457 4.223 30 1 HIEF N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3n[nH]c4ncccc34)c2=O)c1 43205184 ZSDYTNJSFLYICM-UHFFFAOYSA-N 412.236 4.139 30 1 HIEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)c1cccc(F)c1 95668716 JWQPNIZWRPFNRA-VJBWXMMDSA-N 404.416 4.124 30 1 HIEF CC(C)=CCc1cc(/C(O)=C/C(=O)c2cc3c(cc2O)O[C@@H](C(C)(C)O)C3)ccc1O 102943529 UMJBXAGJIISZLL-WCNLKWBDSA-N 424.493 4.463 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(Br)n1 587877214 YMYMVZMHXZWTSJ-UHFFFAOYSA-N 412.114 4.056 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1 587905919 MWIJPIXNJOJIJU-UHFFFAOYSA-N 401.849 4.478 30 1 HIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C 1857621898 NWFOHSCPTMLQIH-AGMFQBESSA-N 407.348 4.420 30 1 HIEF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(O)=C(CCc2ccccc2)C1=O 100865357 YBBVPPCGBMQPIS-VWLOTQADSA-N 407.510 4.274 30 1 HIEF COc1cc(C#N)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12 215511117 KRCCOGVLSKLLMP-UHFFFAOYSA-N 422.491 4.039 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]12 253636285 XIWDJGGXTXWMPP-DJZXNOPHSA-N 424.562 4.260 30 1 HIEF N#Cc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878312 XEEXBZYTWOSCKI-UHFFFAOYSA-N 422.109 4.338 30 1 HIEF C[C@@H](N=O)[C@H]1COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884523 OCIDBHCVSOQULR-FZKQIMNGSA-N 417.292 4.335 30 1 HIEF Nc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Cl)c2n1 587886075 AMMQYBFFKMFHMM-UHFFFAOYSA-N 418.711 4.488 30 1 HIEF Cc1cc(Br)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889307 JCJMDRBMRFKJLY-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF COc1ccc(Cl)cc1C#Cc1sc(NC(=O)OC(C)(C)C)nc1C(=O)O 587920555 HTEFOGMMCXQQTG-UHFFFAOYSA-N 408.863 4.250 30 1 HIEF O/N=C1/c2ccc(F)cc2C[C@H]1CCN1CCCN(c2ccc(Cl)cc2)CC1 1857566796 RTGXFMILHOZZOV-XQGGVQBFSA-N 401.913 4.432 30 1 HIEF C#CCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1 1911578623 ULIUXWDATGUICX-DRVXAVFSSA-N 414.457 4.457 30 1 HIEF Nc1ccccc1NC(=O)/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1 40891632 VRNRFXXEURJIAZ-AENMBQTOSA-N 416.437 4.380 30 1 HIEF CC(=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 169307230 NGGOVTJUPVNNNR-WBKYXUFPSA-N 402.531 4.404 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)cc1F 473194462 IBAAQQXLAXJOGL-UHFFFAOYSA-N 421.812 4.478 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#CC(C)(C)O)cc2)N1 587820322 BBMAHOZFGJPSEI-XCLFUZPHSA-N 402.307 4.334 30 1 HIEF N#Cc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)on1 587883822 ZKKTXLHYLWVTIW-UHFFFAOYSA-N 410.260 4.230 30 1 HIEF O=C1C(Cl)=C(N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)c2ccccc21 1650603 FLNYCOQJVVSTHM-UHFFFAOYSA-N 415.832 4.499 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2/CC[C@]3(O)C[C@]2(C)CC[C@@H]2[C@H]3CC2(C)C)cc1 103133953 BSQVUDMFVHHRDL-RGBGWOJHSA-N 404.576 4.007 30 1 HIEF C/C(=C\[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21)NCC#N 587756669 RYVFEQSRRYXURT-ATLFGEAPSA-N 414.322 4.383 30 1 HIEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878960 ZNQLJOGTGXYMIW-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF Cc1noc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)n1 587894250 FBAPAPYPKNBUFR-UHFFFAOYSA-N 418.255 4.201 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)nc1Br 587910577 IMZFCUQJUQDHSO-UHFFFAOYSA-N 416.500 4.251 30 1 HIEF COc1cccc(CC[C@@]2(c3ccccc3C#N)NCCc3c2c(C(C)C)nn3C)c1 962905471 FDLAPGVXXCIUSP-SANMLTNESA-N 414.553 4.446 30 1 HIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@]23C)C1 2356569007 HNGLSAZJLQWHMF-IVTYTIQISA-N 417.546 4.428 30 1 HIEF CC1CCN(S(=O)(=O)c2ccc3nc(Nc4ccc(C#N)cc4)ccc3c2)CC1 8599814 LPRGWJSAJCXRGG-UHFFFAOYSA-N 406.511 4.271 30 1 HIEF CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 85426764 GLGQZYWTNAOWHT-JTHGQSKGSA-N 408.472 4.257 30 1 HIEF in-vitro,metabolite CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 169715066 GCEFCOUENYUUJV-YADHBBJMSA-N 415.489 4.283 30 1 HIEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587728794 BJVFYTBJWKJZBD-BLWXERESSA-N 411.315 4.067 30 1 HIEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1ccccc1C#N 587862132 FHTUMPUUWOFMBB-UHFFFAOYSA-N 401.344 4.168 30 1 HIEF COC(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894178 UGWOQJOVVPFVAA-WEVVVXLNSA-N 420.267 4.029 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCCC2OCCCO2)c1 587903500 HNKNYCNZEMABQS-UHFFFAOYSA-N 400.858 4.093 30 1 HIEF CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(Cl)cc2C1 103218266 NCMCUSCGQIFYHQ-ASFQDVQESA-N 412.873 4.396 30 1 HIEF CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1/C=C(\C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 169370652 NOLWVVAWLQNHLJ-RXQAAXRQSA-N 420.546 4.005 30 1 HIEF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586936089 HACPQVDGJFUZRO-MRXNPFEDSA-N 423.325 4.417 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(C(=O)O)oc12 587889857 CMVZPMFXTPIADF-UHFFFAOYSA-N 402.233 4.148 30 1 HIEF C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)CCc2ccc3c(c2O)C=CC(C)(C)O3)c1O 2356306100 CZJJGJLKKUCTKN-NRFANRHFSA-N 424.493 4.283 30 1 HIEF CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OC(=O)c1ccccc1 13138992 MPGVZRQJFBDTLE-BUVRLJJBSA-N 404.422 4.449 30 3 HIEF Cc1cc(C)cc(/N=C(\O)CSc2nc3nncc-3c(O)n2-c2ccccc2)c1 103971707 HMWSXCRATPKPBT-UHFFFAOYSA-N 405.483 4.470 30 1 HIEF C=C(C)CN1CC[C@@]23[C@H]4C5=C(O)C=C[C@@H]4C[C@@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5 169360532 LKXNKUBSPRGADF-FIUQDWNMSA-N 417.505 4.404 30 1 HIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517732 TXTNFQGMYBODBW-CLOONOSVSA-N 416.477 4.062 30 1 HIEF COc1ccc2c(c1OC)[C@@H](c1ccc(C#N)s1)N(C(=O)c1ccccc1N)CC2 963135963 CLUVLKYDLZRTKF-OAQYLSRUSA-N 419.506 4.007 30 1 HIEF CC(C)C=C[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 2356777833 DUYPETLZUJYPDT-OBHIOLMRSA-N 416.602 4.494 30 1 HIEF CCC[C@H]1[C@H](O)c2cccc(O)c2C(=O)[C@@]1(C)c1ccc(O)c2c1C(=O)C(C)=CC2=O 13385738 PATAKNRHLQOFNB-ZFNHMYRTSA-N 420.461 4.027 30 1 HIEF O=C1C=C2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@@]2(Cc2ccccc2)CC1 28953675 CSLVVZZRVKSOHB-QFIPXVFZSA-N 415.942 4.253 30 1 HIEF Cc1ccc(/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c(Oc2cccc(F)c2)n1 72101712 ZDWAWMAMWMFGFK-QYQHSDTDSA-N 424.451 4.419 30 1 HIEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2OC)cc1 72101953 LSKIBAAMLDAMNA-UHFFFAOYSA-N 407.470 4.434 30 1 HIEF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c(C)[nH]c2ccccc12 101743875 IGZHEYIPQMWXAG-YDZHTSKRSA-N 403.442 4.246 30 1 HIEF aggregator CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(CC)cc1 103949299 OEYOURCNXBLVDM-GIHDZYKLSA-N 411.498 4.265 30 1 HIEF C[C@@H](CCc1ccccc1)NC[C@@H](O)CON=C1c2ccccc2-c2ccccc21 169328130 BKCPWPRXXJRVRC-PZJWPPBQSA-N 400.522 4.408 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(Cl)nc2c1 587886079 AQOGXXFIAJHRDD-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF CCOC(=O)C1CCN([C@H](/C(O)=N/C2CCCCC2)c2ccc(OC)cc2)CC1 61943395 KRBPKDWXUWLQHL-NRFANRHFSA-N 402.535 4.301 30 3 HIEF O=C(c1ccc2nc(NC(=O)C(F)(F)F)cn2c1)c1cc(C(F)(F)F)ccc1F 49050253 MAFYFQJACZLMHM-UHFFFAOYSA-N 419.256 4.224 30 1 HIEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC[C@H](C(F)(F)F)C3)[C@@H]2CC1 84723622 ATIUOFKXXHOPLM-KKKYIMSDSA-N 401.469 4.096 30 1 HIEF Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc(O)cc3O)cc2)cc1 144490072 XUTBGELEYGVNHE-NTUHNPAUSA-N 410.447 4.070 30 1 HIEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C#N)cc3[nH]2)c1 587047924 CJJQOGPUGZZUQS-CMDGGOBGSA-N 407.861 4.478 30 1 HIEF Fc1cc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2cc1-n1cccn1 587120693 STIZEISEGBJYMK-UHFFFAOYSA-N 404.249 4.315 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573667 UFYXWBRJUVTGOJ-BXKTYXQLSA-N 401.418 4.452 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747651 PCUZAODNTXMGBL-ZEWFUEFWSA-N 407.239 4.054 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@](c3cccs3)([C@H]3O[C@H]3c3ccccc3)c3cccc1c32 963029355 RNKVSNXQTXVKTB-KEVBDDOHSA-N 402.519 4.185 30 1 HIEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1 1911586238 GOERXSZEZNHQDQ-UHFFFAOYSA-N 403.276 4.019 30 1 HIEF CC(C)CCCCCC=CC#CC#CCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O 2356789948 DXJZGXIOGGAYLX-SFTDATJTSA-N 418.530 4.274 30 1 HIEF Cc1cc(Br)cc(C)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1 1483370 LQDCOTCWKMZSAX-UHFFFAOYSA-N 411.263 4.241 30 1 HIEF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2C#N)c(F)c1 224789496 UZNBDXFSQFABAG-UHFFFAOYSA-N 424.501 4.085 30 1 HIEF C#Cc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)c1 586879116 DULBQBVLMZITTI-UHFFFAOYSA-N 403.463 4.021 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)[C@@H]2CCCO2)cc1 587883858 BELCBZMXUZMEPQ-FQEVSTJZSA-N 416.304 4.066 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 587908350 ZPHPACYJZMYSNS-UHFFFAOYSA-N 410.945 4.443 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c(=O)c(C=O)coc12 587910361 XAPHZZBNPIPWTG-UHFFFAOYSA-N 417.642 4.430 30 1 HIEF COc1ccc(Cl)cc1C#Cc1[nH]cc(Br)c(=N)c1Br 587910532 GQFBCXKPNNVGKN-UHFFFAOYSA-N 416.500 4.081 30 1 HIEF C=C(C)C(=O)N(Cc1ccccc1C)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857756983 CEGRADCTGBYQSN-VAWYXSNFSA-N 409.482 4.166 30 1 HIEF N#Cc1ccccc1N1CCN(CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 13473683 NSFJLLMUNOWCNL-AREMUKBSSA-N 414.553 4.077 30 1 HIEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccc(Br)cc3)cc2)S1 29546838 YTOQZBQDOYMJBB-JSNVTFDYSA-N 416.296 4.239 30 1 HIEF CCCCCCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73258995 CWFUFKATIIFAOE-HHJKRLRDSA-N 413.558 4.272 30 1 HIEF N#C[C@H](C(=O)NCC1CCCCC1)c1nc2ccccc2nc1N1CCCCCC1 95582937 CPFOSCMMCRNBDE-IBGZPJMESA-N 405.546 4.314 30 1 HIEF COCCCN(/C(S)=C1/C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1 100830811 DLHZISDOBHQNCI-DYTRJAOYSA-N 416.930 4.184 30 1 HIEF CO/N=C1\c2ccc3c(c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]12)C=CC(C)(C)O3 103074821 GRXWOXMKFZARJO-NSRXFNMFSA-N 423.465 4.176 30 1 HIEF N#Cc1cc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2cc1C(F)(F)F 586984312 PTDYZRMHYIWGGJ-ZDUSSCGKSA-N 409.209 4.458 30 1 HIEF CC(C)OC1=C(Cl)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587334092 XHYPBPQVHANLEU-HRAATJIYSA-N 402.805 4.087 30 1 HIEF C=C1CC(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)C1 587664223 CMZROWXUQVGWOI-UHFFFAOYSA-N 403.482 4.222 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)c(F)c(F)c1F 587892818 ZDCIQLWEBDRWCT-UHFFFAOYSA-N 404.190 4.455 30 1 HIEF CCOC(=O)CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587903489 HESQSGZZGCJSTH-UHFFFAOYSA-N 400.858 4.283 30 1 HIEF CN(C)CCO/N=C/C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13808990 WVEGAINMKWGMQF-LECMNLBJSA-N 420.638 4.075 30 1 HIEF COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)C(C)C)cc2-c2ccc(C)cc2)cc1 28111242 ZVDSMRYFBHDLKP-LJQANCHMSA-N 417.509 4.470 30 1 HIEF CCC/C(=N\O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1 473227488 PDQKEQLKPQERPS-RELWKKBWSA-N 418.515 4.417 30 1 HIEF COc1ccc(OCC#N)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570184 IJTZYECFJJXHCG-NZQKXSOJSA-N 403.390 4.006 30 1 HIEF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OCC#N)c1 587732105 KWQFFOSRVFESFE-NSPYISDASA-N 405.267 4.123 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(C(=O)O)coc12 587886092 BHXOTHZVHRTBIQ-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF C=C[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179282 KDVBXRQCXUEUDV-KXBFYZLASA-N 411.807 4.396 30 1 HIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc3nc(O)[nH]c3c2)cc1 1857605157 JNOPFUDACMIVIW-FMIVXFBMSA-N 405.417 4.010 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1cc(Cl)ccc1Cl 29039948 NRNSXRLCGVWJTP-UHFFFAOYSA-N 405.260 4.068 30 1 HIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 40975393 XYQLWXOWXXNXGD-ONNFQVAWSA-N 416.271 4.447 30 1 HIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(O)=C[C@]12C 299809504 CVPOSBHEMUUIBP-YBJPTTIISA-N 400.515 4.174 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ncccn2)c1 587882095 LDTUDYAWFXAYBX-UHFFFAOYSA-N 412.276 4.286 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc(Cl)c1F 587894421 IYEGOAYCUVRGJU-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF C=C1[C@@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O 2356542123 UROJLZLBFBJHLR-WNSKOXEYSA-N 401.503 4.008 30 1 HIEF COc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)NC3CCCCC3)[C@H]2C#N)cc1 95871891 GNZKTJGPQVQFBU-RBZQAINGSA-N 419.525 4.057 30 1 HIEF COc1cc([C@@H](CC=C(C)C)OC(=O)C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299829739 LCJPUHSLGRFKIE-KEYMIGNBSA-N 416.474 4.227 30 1 HIEF N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccccc2F)c1 299858560 DTIOGVFBNMRNFW-UHFFFAOYSA-N 409.467 4.389 30 1 HIEF CC(C)OC1=C(Cl)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587334094 XHYPBPQVHANLEU-IIBYNOLFSA-N 402.805 4.087 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615564 YOLIZKDQJOARSK-AVRDEDQJSA-N 404.447 4.133 30 1 HIEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(S(C)(=O)=O)cc12 587649316 HHDDMJFAXODEOH-UHFFFAOYSA-N 405.291 4.063 30 1 HIEF N#Cc1cccc([C@]2(CC3OCCO3)c3ccsc3CCN2Cc2cccnc2)c1 962994234 CLPZMNYBOCKSIS-XMMPIXPASA-N 417.534 4.080 30 1 HIEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cn1 1772616164 YNXCSNKOJBRMIV-LJQANCHMSA-N 412.371 4.202 30 1 HIEF CC1(C)CCc2cc(C=CC(=O)c3cc4c(cc3O)O[C@H](C(C)(C)O)C4)ccc2O1 2356686265 YSOHJTIJBIMQNH-QHCPKHFHSA-N 408.494 4.466 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 849557 NGXYBECHUSSNCR-GMQRBVGNSA-N 400.431 4.308 30 1 HIEF COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccc(C#N)cc4)C3)CC2)cc1 3956101 ANTXEINHHYDUFR-UHFFFAOYSA-N 403.526 4.085 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296430 CPJSFJCEJKWGCL-SJLPKXTDSA-N 406.244 4.254 30 1 HIEF COc1noc2c(C)cc(/C(=C\CCN3CCOC3=O)c3cccc(C#N)c3)cc12 40405968 PHAMPASFNISRDD-GXHLCREISA-N 403.438 4.291 30 1 HIEF CCCCCCCCCCCCCCCCSC[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 43274030 QTJRUOTYSFDBGG-FNAHDJPLSA-N 403.673 4.255 30 1 HIEF CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085565 NHXPSXZQVIWYKZ-NRFANRHFSA-N 402.450 4.056 30 1 HIEF COc1ccc2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)CCC2 587888310 KRZUXLVXBYJEAC-UHFFFAOYSA-N 416.304 4.231 30 1 HIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1OC(C)(C)C2 587889042 USRUNAZRFYJWIZ-UHFFFAOYSA-N 418.320 4.426 30 1 HIEF COc1ccc(C#CC(C)(C)O)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1 27183910 HFJGIQBCTVOLOW-UHFFFAOYSA-N 422.431 4.465 30 1 HIEF CSc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1 40405575 USGPDRIRJBSDMM-OAQYLSRUSA-N 423.586 4.287 30 1 HIEF C=CCNC(=O)c1cccc(Oc2ccc(NC(=O)NC(=O)c3ccccc3)cc2)c1 40864101 CTWNSHRANMOFEL-UHFFFAOYSA-N 415.449 4.357 30 1 HIEF CNCCCO/N=C1\CC[C@@]2(C)[C@H](C1)/C(=N/O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 49803691 ZXFVVLSKSMWZDP-DTWMHSMJSA-N 403.567 4.020 30 1 HIEF Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F 64746203 WPDAJOIUWVKERO-HXUWFJFHSA-N 405.489 4.136 30 1 HIEF OC[C@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@@H]2[C@H]1CCN2Cc1nccs1 95877807 MQXKQKLGISQFJT-KWOQKUFVSA-N 419.525 4.032 30 1 HIEF CCN(CC)C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1F 103289610 ZYYKNOBNCOTFDO-IBGZPJMESA-N 402.485 4.437 30 1 HIEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(C)=O)c1c(F)c(F)c(F)c(F)c1F 299865267 TVNLADZAUOPHRI-LJQANCHMSA-N 400.299 4.434 30 1 HIEF NC(=S)N/N=C(/COc1ccc(Br)cc1)c1cccc2ccccc12 473112544 FEUBHQALXBWJSW-PYCFMQQDSA-N 414.328 4.219 30 1 HIEF Cc1cc(C2(C(=O)O)CC2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878857 WYMMZQQYPIRTJX-UHFFFAOYSA-N 416.304 4.128 30 1 HIEF COC(OC)c1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893623 ZTOUKSVDDJHTHR-UHFFFAOYSA-N 410.272 4.134 30 1 HIEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 2356655897 PCAPBNLFWALECM-IMUGFNPSSA-N 424.622 4.046 30 1 HIEF C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3)C=C2C1=O 13817222 PYJMKMJZXYZBRG-XMMPIXPASA-N 423.534 4.269 30 3 HIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(Br)C(=O)C[C@]12C 263591440 NWFOHSCPTMLQIH-GQENOEBFSA-N 407.348 4.420 30 3 HIEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C1=O 587040021 YWEXDACTZHCBAU-SNVBAGLBSA-N 423.338 4.393 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1Cn1ccc2c1CCNC2=O 587916993 VTCYOXBMQXYFAJ-UHFFFAOYSA-N 408.860 4.023 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)nc1 587919556 QGJBJCMILIOIIV-UHFFFAOYSA-N 412.898 4.253 30 1 HIEF CC1(C)c2ccc(N3CCN(C4CC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21 82158140 XBYKYBGMXNLGRZ-UHFFFAOYSA-N 410.521 4.194 30 1 HIEF COc1cccc([C@@]2(CCCCCC#N)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922244 IUQXZUXRKNOEKM-RUZDIDTESA-N 405.542 4.260 30 1 HIEF O=C1C(O)=C([C@@H](NCc2ccc(F)c(F)c2)c2ccccn2)C(=O)c2ccccc21 1772598784 COQZDNVMINPLBG-FQEVSTJZSA-N 406.388 4.082 30 1 HIEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3cccc(Oc4ccccc4)c3)c2c1 1857589801 VIVGGYKQJUVUAO-UHFFFAOYSA-N 406.401 4.255 30 1 HIEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cccnc4)cc3)CCCC2)cc1 1911578209 AQKXVFBLKJTKOG-UHFFFAOYSA-N 401.466 4.318 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@H](C=CC=Cc1cccc(O)c1C(=O)O)[C@@H](C)OC 2356581143 MWINYPFHEXRIRI-CWLMSFPYSA-N 400.471 4.004 30 1 HIEF O/C(Cc1ccccc1)=N\c1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12 49068498 FMUCBLVTUKPMAE-UHFFFAOYSA-N 412.409 4.402 30 1 HIEF C=CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1 95572673 JTZBUKCUXBESPP-HXUWFJFHSA-N 415.371 4.153 30 1 HIEF Cc1ccccc1C(=O)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273652 RHTCGYHBCJAMDN-MRXNPFEDSA-N 418.213 4.442 30 1 HIEF COc1cc(F)ccc1NC(=O)C[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl 103232222 FLMVDWVXPOTTFQ-SNVBAGLBSA-N 415.248 4.149 30 1 HIEF CCCCCCCCOc1cccc(C(=O)Nc2ccccc2P(=O)(O)O)c1 261120677 JMCMAPWHQMAPQP-UHFFFAOYSA-N 405.431 4.481 30 1 HIEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)nc1-c1ccc(F)cc1)[C@@H](C2)C3=O 587427075 GKDRFEKLLJUFMW-GAJHUEQPSA-N 403.413 4.100 30 1 HIEF N#Cc1c(N)sc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615964 AKFKMFZOLXHPBH-JTSKRJEESA-N 404.447 4.101 30 1 HIEF CCn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c(F)c21 587895951 LPTPLWFDGGAKBA-UHFFFAOYSA-N 422.262 4.352 30 1 HIEF CC(=O)Nc1cn2nc(C#Cc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccc2n1 1772579107 YZKYIDIQVDQLTJ-UHFFFAOYSA-N 424.464 4.040 30 1 HIEF CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(OCc2ccccc2)c1 1772627279 AXIYHWWRLKCSJB-WJTDDFOZSA-N 405.450 4.368 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccccc1C)=CCC[C@@]1(C)O[C@@H]21 1857602923 AKEJMPNJXULQHB-BPMOCOBTSA-N 408.494 4.307 30 1 HIEF C=CS(=O)(=O)Nc1ccc(CN/C(S)=N/Cc2ccc(C(C)(C)C)cc2)cc1 28465005 BVFXIKJLEMDRMR-UHFFFAOYSA-N 417.600 4.445 30 1 HIEF O=C1C=C2CCN(S(=O)(=O)c3cccc(Cl)c3)C[C@]2(Cc2ccccc2)CC1 28953672 CSLVVZZRVKSOHB-JOCHJYFZSA-N 415.942 4.253 30 1 HIEF N#CC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576963 QHSHUWNSIHCLLB-UGKGYDQZSA-N 402.362 4.071 30 1 HIEF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CC#N 587734945 TXIOJLGZBVIEBC-MPBGBICISA-N 403.295 4.461 30 1 HIEF COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3cccnc3)cc2)c(OC)c1 13827243 VUUSHBLDVGIFHG-DHZHZOJOSA-N 418.449 4.256 30 1 HIEF O=C1/C(=C/c2ccc(Cl)cc2)CN(P(=O)(O)O)C/C1=C\c1ccc(Cl)cc1 64503703 VPQOHDXLCGJHQB-KAVGSWPWSA-N 424.220 4.438 30 1 HIEF COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(Cl)cc1)C2=O 103120510 LZIGCIFGSSHGLX-UHFFFAOYSA-N 405.237 4.080 30 1 HIEF COC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)C=C1C(C)(C)C 587807961 GEKIGQLLFZVZDY-GIPWTMENSA-N 408.311 4.403 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Cl)ccnc2c1 587888370 JUOZGXHDFAFUMM-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cccc([N+](=O)[O-])c12 587889454 WHUXGSLSQMKMDF-UHFFFAOYSA-N 402.237 4.093 30 1 HIEF N#Cc1c(-c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)[nH][nH]c1=N 1857554569 OKTJXLZKXVWLTD-UHFFFAOYSA-N 410.525 4.350 30 1 HIEF CCCCC#C[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 27561234 KDVYPFHVMGVZMR-QMMKWZHESA-N 412.570 4.466 30 1 HIEF CCOC(=O)[C@H](CS)n1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CC(C)(C)CC2=O 28873260 GJBBVEXFCWAFNC-SFHVURJKSA-N 416.499 4.252 30 1 HIEF Cc1ccc(N2CCc3ncnc(NCc4ccc5ccccc5n4)c3C2)c(C#N)c1 148440481 LIYMNFANECXSMU-UHFFFAOYSA-N 406.493 4.380 30 1 HIEF CC(C)(C)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587880756 BKHXRYZKSKJHCS-UHFFFAOYSA-N 404.341 4.496 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncc(Cl)nc12 587888622 KSUNSVQRQOWUJZ-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1ccc(CNc2ncc(C#Cc3cc(Cl)ccc3OC)cc2C(=O)O)cc1 587909486 SLDXCZDYKQBBBW-UHFFFAOYSA-N 422.868 4.462 30 1 HIEF Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1 66112783 JNMXMEKCAQVZAD-UNMCSNQZSA-N 403.478 4.077 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@@]4(C)[C@@H]3CC[C@]21C 169713504 MYXJVSPEMIHFKQ-MOLIYXHBSA-N 413.606 4.084 30 1 HIEF CC(=O)C1=CC[C@@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]32CO)[C@H]1C=O 238768076 OGLFTTHUASEWEH-XPZRVSHQSA-N 416.602 4.329 30 1 HIEF CNc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1 299839861 ZRXXPDPCCMADTA-XSFVSMFZSA-N 406.526 4.424 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1C(F)(F)F 587893215 XAWXSBPTYUWSFQ-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@H](c3ccc(N(C)c4ccc(C#N)cc4)cc3)c3cccc1c32 963035182 WLBSRRGXDHXQCZ-NIYFSFCBSA-N 408.505 4.469 30 1 HIEF Cn1c([C@@H](C#N)c2ccccc2C#N)ccc1[C@@H]1NCC(C)(C)c2cc3c(cc21)OCO3 963390485 KAXXDCUUDJBJFF-UQBPGWFLSA-N 424.504 4.251 30 1 HIEF COc1ccc(Nc2ncnc3c2[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)O3)cc1 1857743811 OMNJJRHZKZSZAM-FQEVSTJZSA-N 415.449 4.466 30 1 HIEF COc1ccc(/C(=N/O)[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)Oc3ccccc32)cc1 16957700 FBWAFBVOCIGTGV-CMFLYVAGSA-N 403.434 4.369 30 1 HIEF Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1ccc(Cl)c(Cl)c1 95578231 QUCYDIZKOIETCN-UHFFFAOYSA-N 403.269 4.202 30 1 HIEF N#Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962721 YRLHTSSYWZNKCJ-BEVDRBHNSA-N 406.511 4.129 30 1 HIEF CC[C@H](C)NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880380 YFCWJIXFROWXPD-HNNXBMFYSA-N 417.336 4.232 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)C(F)(F)F)c1 587892982 QMRNTSACKDCCGX-UHFFFAOYSA-N 414.210 4.449 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CCCN2)cc1F 587893926 JZTKANCCUGIENT-HXUWFJFHSA-N 405.300 4.267 30 1 HIEF N#Cc1ccccc1N=c1nc2ccc(-c3ccc(NC(=O)CC4CC4)cc3)cn2[nH]1 1911582088 CWIKMYBEUQCXTD-UHFFFAOYSA-N 408.465 4.172 30 1 HIEF C[C@@H]1CCC(/C=N/c2ccccc2)=C2NC(c3ccccc3)=C(/C=C/C(=O)O)C(=O)N21 28252440 NKEFLPWHLPVHOI-ODHRNQOESA-N 413.477 4.267 30 1 HIEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccc(Br)cc3)cc2)S1 29546834 YTOQZBQDOYMJBB-HQWZXOHUSA-N 416.296 4.239 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1 169362345 DKSGHWFSPWAVLA-XRHVVIIYSA-N 418.574 4.404 30 1 HIEF N#Cc1nc(Cl)cc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c12 587154425 NLIDRMKJOUVMIW-UHFFFAOYSA-N 421.819 4.307 30 1 HIEF CC(C)OC1=C(Cl)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587329754 MBGMXUKDSFSACZ-HRAATJIYSA-N 402.805 4.087 30 1 HIEF CC(C)(O)C#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605500 AAGWKZSRKNYMMV-XUZZJYLKSA-N 400.430 4.218 30 1 HIEF CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)ccn1 1772578821 UCZIVQUNQVFDDA-NYYWCZLTSA-N 403.394 4.038 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(F)cc1)=CCC[C@@]1(C)O[C@@H]21 1857590320 YVPYQQOCWZOVTM-CEAKVZOGSA-N 412.457 4.138 30 1 HIEF C=C(C)[C@H](O)Cc1cc([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O 14780807 ZIFOBFDMFABKAN-AUSIDOKSSA-N 424.493 4.498 30 1 HIEF biogenic OCCC#Cc1nc(-c2ccncc2)c(-c2ccc(F)cc2)n1C#Cc1ccccc1 45245411 AQBUAULEPLKLQZ-UHFFFAOYSA-N 407.448 4.342 30 1 HIEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159746 CFYCMMJMYLXCHY-IRXDYDNUSA-N 403.530 4.488 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@]3(O)C[C@@]2(C)CC[C@@H]2[C@H]3CC2(C)C)cc1 254127806 BSQVUDMFVHHRDL-MNBHCSAPSA-N 404.576 4.007 30 1 HIEF COc1cc(C)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473200957 MGALQBAMZBIDPK-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF COC(=O)c1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587733609 OXKAOASETJJOQR-YUNKPMOVSA-N 417.278 4.066 30 1 HIEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(C(=O)O)[C@@H](O)C[C@@H]23)O1 1857547851 ZSJYWMNHPFESLM-WUZOMJNVSA-N 414.542 4.214 30 1 HIEF Cc1ccc2oc(=O)c(C(=O)Nc3c(C#N)cnn3-c3ccc(Cl)cc3)cc2c1 1857653380 VHEPDZFPSXLJLP-UHFFFAOYSA-N 404.813 4.065 30 1 HIEF CCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)OCC)CC3)cc1 27327795 WNWOPOWXECMXOU-KRWDZBQOSA-N 421.541 4.112 30 1 HIEF O=C(O)COc1ccc(Cl)cc1[C@@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 82055628 NUFORZDTYHUNMX-LJQANCHMSA-N 401.846 4.345 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccs1 82231120 GIWCDOJDPKANIO-YHRSTTFSSA-N 403.500 4.153 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 587382339 LRMFNLWBVUMPBT-YWZLYKJASA-N 417.387 4.098 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713126 BDVUORNJDMWQEQ-OVWNDWIMSA-N 406.274 4.289 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2sc(N)c3C#N)N1 587851209 BHODGGHZSHAYFO-NIVTXAMTSA-N 406.324 4.218 30 1 HIEF CCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878651 OBDCLDLVHANULK-UHFFFAOYSA-N 417.336 4.152 30 1 HIEF N#C[C@H](c1cccs1)[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186717 LDWXQUWWFYTDMR-BPYAMOTFSA-N 400.809 4.368 30 1 HIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccnc2)cc1 1857563465 UHNZLCNPGLWLLN-UHFFFAOYSA-N 407.518 4.286 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@H]1C(=O)C=C(C)CC[C@H]1C=C(C)C(=O)O1 2356346912 DLNKPVUPXOYXQF-ICFIKUDFSA-N 416.558 4.348 30 1 HIEF CC(=CCC[C@]1(C)O[C@H]1C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356687623 VIUNEGYJQLVYDH-BIUIGEDTSA-N 424.493 4.334 30 1 HIEF CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2[C@@H](c2ccc(C#N)cc2)C1 28893136 ZOTDNNWAQBXDPK-RUZDIDTESA-N 407.533 4.338 30 1 HIEF CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OCCO)CN(C)[C@@H]1C2 43693322 GNCCTFUVUQSYFH-UNWVZKJWSA-N 412.574 4.107 30 1 HIEF O=C(O)/C(O)=C/C(=O)[C@@]1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1 101510061 KBXVCUKTDOSDRY-JPFXZVHCSA-N 413.901 4.261 30 1 HIEF CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 101704839 DBERYLVNPWCFCD-FMIVXFBMSA-N 409.869 4.448 30 1 HIEF COc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC#N 587735708 XHCFORFTKXLLJN-BBATYDOGSA-N 405.267 4.123 30 1 HIEF O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 1857556831 FVWBWBSCYLNPGK-LJQANCHMSA-N 406.404 4.014 30 1 HIEF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCC#N)C(=O)NC3=O 14944030 ZVNYZPSVRMHUSE-UHFFFAOYSA-N 422.444 4.245 30 1 HIEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504459 JPXHOHYBSIDZNW-OFVILXPXSA-N 403.478 4.437 30 1 HIEF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2c(O)cccc2C1=O 587834017 QGEKKBSTXQQZDS-GIPWTMENSA-N 402.263 4.214 30 1 HIEF O=C(O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878936 YUQBGCPVUFDMBV-YWEYNIOJSA-N 422.695 4.455 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c2ncccc2c1 587886460 HQOYEHULBSFUGE-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)C(=O)c2ccccc21 653882840 GNGMUNQVTZBDMB-UHFFFAOYSA-N 422.484 4.112 30 1 HIEF CC(=O)OCC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]2[C@@H]1O 2356486407 RENHHCMPSDDNOZ-SGNDLWITSA-N 402.531 4.366 30 1 HIEF O=C1CSc2ccc(/C(O)=N/Cc3ccccn3)cc2N1Cc1ccccc1F 6829310 PEDBJOSYNABHJA-UHFFFAOYSA-N 407.470 4.364 30 1 HIEF COc1cc2cc(C(=O)N3CCC[C@H]3C#N)c3cc(OC)c(OC)cc3c2cc1OC 103174320 VWKYTTWRNODVTD-HNNXBMFYSA-N 420.465 4.156 30 1 HIEF C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 14780839 RQNQKHOOFUCYRD-TZIWHRDSSA-N 424.493 4.498 30 1 HIEF biogenic C=CCSc1nnc(NC(=O)Nc2ccc(I)cc2)s1 1857585476 XHBBGTRZKSICQZ-UHFFFAOYSA-N 418.285 4.065 30 1 HIEF COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@](C)(O)[C@@H]2C(C)=O)cc1OC 13151585 UKYUDHVJWJPQCG-GVAUOCQISA-N 423.509 4.103 30 1 HIEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCOCC1 13557793 YHUVUZYEDGHOJW-SFFGGSCWSA-N 420.465 4.369 30 1 HIEF COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1OC 1857648140 GHEABOFXCMRBJT-ZHACJKMWSA-N 407.422 4.210 30 1 HIEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccco2)c(OC)c2c1C(=O)C=CC2=O 72178006 ZSBLBBIUZPHBDR-QGZVFWFLSA-N 410.422 4.486 30 1 HIEF N#Cc1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)cc1 223684689 DMNXZAHGECRXEK-QGZVFWFLSA-N 413.510 4.142 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#CC(C)(C)O)cc2)N1 587826822 MFCOPCXDVKUMRL-ZUOKHONESA-N 402.307 4.334 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N)c(C#N)c2Cl)N1 587847759 YFXMFVITWSEPHM-DAZKTRTLSA-N 400.704 4.381 30 1 HIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1N 587877557 APJWKTLJNIBINS-UHFFFAOYSA-N 411.716 4.338 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nc(N)sc2c1 587899185 VYFXLIHIEXPDOG-UHFFFAOYSA-N 404.322 4.204 30 1 HIEF CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c(cn1)[nH]c1ccccc12 1857656667 ZMOPIACHKGLYFO-UHFFFAOYSA-N 416.481 4.278 30 1 HIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)SCCNC(C)=O)[C@@H]1C[C@@H]3O 2356503812 TYSIZTKCMZPPFU-LMWRQSBWSA-N 419.631 4.322 30 1 HIEF CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)ccc3n2C2CCC2)nc1 96907017 MLHMKWGZSYNVOH-UHFFFAOYSA-N 412.490 4.126 30 1 HIEF CCO/C(O)=C1/C(=O)CC2=C(C(=O)OC2)[C@@H]1c1ccc(Cl)c(C(F)(F)F)c1 101028000 FVDXDGNIKKYREO-PERWBAPNSA-N 402.752 4.075 30 1 HIEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(F)(F)CC1 141355944 NSPCVZWNYCBBFE-QHCPKHFHSA-N 408.452 4.322 30 1 HIEF N#CCCC[C@@]1(c2ccccc2F)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962668479 OYWQNLLDTXBGPO-DQEYMECFSA-N 417.484 4.410 30 1 HIEF CCOc1cc(/C=C2\Oc3ccc(I)cc3C2=O)ccc1O 1772634483 DYVAQTMXYZUFFL-PXNMLYILSA-N 408.191 4.012 30 1 HIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H]2C[C@@H](O)C=CO2)C1 2356364877 BAUZZPLVKFJRAA-SUKUEVHJSA-N 413.602 4.227 30 1 HIEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccc(N)cc2)CC1)c1ccccc1 22927317 CZVIXXVZGVWXLF-AREMUKBSSA-N 420.601 4.163 30 1 HIEF CCN(CC)CCn1c([C@@H]2C[C@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120422 VJLCOAUBPQNBSA-BCYJJVOOSA-N 418.541 4.168 30 1 HIEF COc1cc(-c2nc3ccc(/N=C(\O)c4cccc(F)c4)cn3n2)cc(OC)c1OC 82079256 QNWSKMQEKVKHCN-UHFFFAOYSA-N 422.416 4.198 30 1 HIEF CCN1CCN(/C(=N\c2ccccc2F)c2ccc(C(=O)N(CC)CC)cc2)CC1 100888814 ZPQRVMICYXVLOQ-RWEWTDSWSA-N 410.537 4.024 30 1 HIEF Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1ccc(NC(=O)c4ccccc4)cc1)C3=CC2=O 100955970 BBAIMCJCOYNCGR-WXTAPIANSA-N 423.472 4.069 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C(\Br)C(F)(F)F 587893328 ZKSRRGVVFGPDED-BASWHVEKSA-N 415.036 4.497 30 1 HIEF C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1772652331 IVERFVIOYVSMEB-LQKURTRISA-N 416.485 4.117 30 1 HIEF C=C[C@H](O)CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(=C)C)[C@@]2(C)[C@H]1C 2356470926 ILTUMCBJXJHDGN-AXIFNTGTSA-N 416.514 4.206 30 1 HIEF C[C@@H]1CC(=O)NN=C1c1cc(F)c(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F 13587312 MAJJZDBTIUDMIM-CQSZACIVSA-N 423.463 4.487 30 1 HIEF C=C(C)[C@H]1Cc2c(cc3oc(=O)c(-c4ccc5c(c4)OCO5)c(OC)c3c2OC)O1 15257314 DEYPZCRLBDIJTO-OAHLLOKOSA-N 408.406 4.086 30 1 HIEF biogenic COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1OC 34853461 VPOIVFUDDKCPQY-MKICQXMISA-N 414.454 4.034 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 169372825 QHQPNXIMFOAVED-MJIAKXCTSA-N 412.570 4.321 30 1 HIEF CCCCCCCC(=O)NCCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587228182 KHLMXPAFVOYQLN-UHFFFAOYSA-N 405.852 4.386 30 1 HIEF Nc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891364 ANXXQQKNFJWZNP-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1[N+](=O)[O-] 587892961 IEVAFWYUAAIKAW-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF COC(=O)[C@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356685785 FNQSYMDQYWWANP-TYYSNHPCSA-N 400.559 4.471 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 849556 NGXYBECHUSSNCR-ONZPZFSWSA-N 400.431 4.308 30 1 HIEF C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)CC)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O 40407771 SJIVEKNBRDKRSA-SPZQQDFNSA-N 418.574 4.421 30 1 HIEF COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1 72102436 RUYGMZSIUNNIEM-QGZVFWFLSA-N 407.470 4.213 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)O/N=C(/C)N)[C@@]4(C)CC[C@@H]32)C1 118921603 XWWWQBQSTHURSI-IGJOJHROSA-N 414.546 4.253 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 253636288 XIWDJGGXTXWMPP-PDUREXKHSA-N 424.562 4.260 30 1 HIEF CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1C#N 587559452 XMKAAANWRLPXJB-XXBNENTESA-N 404.397 4.172 30 1 HIEF COCCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885119 WJGILVPIPBHXFC-UHFFFAOYSA-N 418.320 4.313 30 1 HIEF COC1=CC(=O)/C(=C/Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)C=C1 103919343 CQIGASCZRBUIPG-GHRIWEEISA-N 403.507 4.143 30 3 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)OC3=C(C[C@]21C)C(=O)O[C@]3(CC(=O)OC)OC 13431195 YMROJCIRMXQLHK-OHQDAHGRSA-N 404.503 4.045 30 1 HIEF biogenic COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 103993185 FOMDYFPLACTHHX-FBKQIBBUSA-N 420.303 4.447 30 1 HIEF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 586938573 WOYSVWSJRXUGOC-NSHDSACASA-N 422.432 4.197 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587748746 WDVHMXQNOCVWSR-MGNBDDOMSA-N 404.239 4.166 30 1 HIEF CCOCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886632 UNEKHZUDCDCOQU-UHFFFAOYSA-N 406.309 4.119 30 1 HIEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1ccc(O)c(/C=N/O)c1)CC2 1772599897 VFERPGMWYPOUKK-OTUOEDBFSA-N 418.493 4.365 30 1 HIEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)CO)[C@H](C)C1=O 2356347329 NCOKWRIBBVIWNF-JAXLGGSGSA-N 406.563 4.468 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@H]5CC[C@@]4(C2)[C@@H]1OC(=O)C(C)=CC 2356663282 AARCBQSVLWIXHM-BZQRCWNVSA-N 400.515 4.413 30 1 HIEF CCC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 13864731 FUGVPVYKBGWZMC-WVKYMDAGSA-N 406.611 4.317 30 1 HIEF COc1cc(CON=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC 58608340 GUUVBOZXWWWXTR-UHFFFAOYSA-N 403.434 4.226 30 1 HIEF Cc1ccccc1-c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)c2ccc(F)cc2)[C@H]1CO 95667202 CLWMPTANBPMUQK-KMDXXIMOSA-N 400.453 4.294 30 1 HIEF C=CCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(C)cc1 96900347 QVOZVGIFQGHYNV-RHIYNSOUSA-N 408.498 4.185 30 1 HIEF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cccc(C#N)c4[nH]3)CC2)cc1 586955852 XOEKRTOIYCBIFX-UHFFFAOYSA-N 408.527 4.126 30 1 HIEF COc1ccc(OCC#N)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570185 IJTZYECFJJXHCG-OFNKIYASSA-N 403.390 4.006 30 1 HIEF CC(=CC=C1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@](C)(C=O)CCC[C@@]12C 2356619797 UJWSJDPROGMLGL-PSJHPLHGSA-N 416.558 4.243 30 1 HIEF CCN(Cc1ccccc1)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066958 SEVWYWPZGSDPBF-QGZVFWFLSA-N 418.501 4.413 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC(=O)O 104007062 GVMHHLBORYNQOE-FIPQWBAWSA-N 419.433 4.122 30 1 HIEF Fc1c(F)c(F)c2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1F 587117910 HQBMMKJCSSAPDL-UHFFFAOYSA-N 405.233 4.038 30 1 HIEF COc1cc2c3c(c1)O[C@]1(CCCc4nc(C#Cc5ccccc5)ccc41)[C@@H](C2)C3=O 587437030 VOUDHRBEEKVPEL-CUNXSJBXSA-N 407.469 4.469 30 1 HIEF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCC=O)CC(=O)c2ccc3c(c2O1)CCCC3 587510534 LFJFIMOPALNZQJ-NPMXOYFQSA-N 401.503 4.162 30 1 HIEF C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CCC1=O 34106103 YGYFFBRNBRPDNU-RJQLDRCKSA-N 420.546 4.005 30 1 HIEF N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)CC1 587894262 FMGHALXDNSZLQO-UHFFFAOYSA-N 401.268 4.398 30 1 HIEF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(O)c1 587241201 XJERSGKQWVJUQU-UHFFFAOYSA-N 417.856 4.345 30 1 HIEF CCN(CC)C(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882960 PJMRKEITDFTXGM-UHFFFAOYSA-N 417.336 4.186 30 1 HIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CC[C@@H]4CCCC[C@H]4C3)cc2)nc1C 1857573788 YYAYEEXXRGDAKH-OXHGKFDLSA-N 410.591 4.342 30 1 HIEF CC(C)(C)OC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)c1 205945225 XDLZZHYUUVQYDU-PHEQNACWSA-N 408.454 4.448 30 1 HIEF CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C#N)s1 95897975 RNSZEVYHOZMUTG-ZRBLBEILSA-N 405.567 4.494 30 1 HIEF C=C(C)[C@@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1 100077333 DKSGHWFSPWAVLA-AKSFQBTKSA-N 418.574 4.404 30 1 HIEF biogenic,in-vitro N/C(CCN1[C@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2)=N\O 101107228 HNTQDLBTCDZTGV-PMACEKPBSA-N 405.542 4.023 30 1 HIEF Brc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2n1 586910116 LVHJINRNXZZGTR-GOSISDBHSA-N 406.324 4.370 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2sc(N)c3C#N)N1 587853822 OCRINEQNAWZQFG-LZVRBXCZSA-N 406.324 4.218 30 1 HIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881070 LPTHEZIVIBIZNP-UHFFFAOYSA-N 407.253 4.011 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC2CCCC2)nc1 587887460 OCDKGNUGDGUELG-UHFFFAOYSA-N 402.325 4.453 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OCC(=O)O)c(Br)c1 587899608 GPLZHAQCPPNXEY-UHFFFAOYSA-N 409.663 4.283 30 1 HIEF COc1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(O)c1O 963200574 DXEFEOZXXLTVFH-SQJMNOBHSA-N 400.478 4.493 30 1 HIEF O=C(C[C@H](Cc1ccccc1)C(=O)O)[C@@H](S)Cc1ccc(Br)cc1 1772573349 AHQCOPKDZQVSSW-YJBOKZPZSA-N 407.329 4.193 30 1 HIEF CCCN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21 1857631164 GRBBZVKJQNEWDO-DAFNUICNSA-N 403.507 4.166 30 1 HIEF C[C@@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61908998 CUVTUQKAGMEAHY-SANMLTNESA-N 409.489 4.397 30 3 HIEF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356631268 XDXAHPSKPCYYHI-DBXLBUQWSA-N 402.531 4.260 30 1 HIEF CC(=O)Nc1ccc(Sc2nc(N)c(C#N)c(-c3c(F)cccc3F)c2C#N)cc1 28566999 TVRNOKPRRAKBTP-UHFFFAOYSA-N 421.432 4.462 30 1 HIEF C=C1[C@H](O)CC[C@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C 2356697736 NLBZBKRWTPENNJ-SZPGXQGYSA-N 404.547 4.340 30 1 HIEF C=CCOc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587659935 LDWGBLCYLJKKRF-UHFFFAOYSA-N 400.409 4.456 30 1 HIEF C=CCc1cccc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c12 586935525 IRWYLYQHPJPSQL-SFHVURJKSA-N 401.557 4.064 30 1 HIEF CCOc1ccc(Nc2c(CC)c(N[C@@H]3CCCNC3)c(C#N)c3ccnn23)cc1 45314651 CZWKJOXXBLTOGT-QGZVFWFLSA-N 404.518 4.075 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)c3ccccc3)cc2)cc1 169706282 RYKZWAKZYBYRSX-HXUWFJFHSA-N 410.517 4.430 30 1 HIEF N#Cc1ccc(S(=O)(=O)NCCC=C2c3ccccc3CCc3ccccc32)cc1 205535324 MVLMWGQZERWKDV-UHFFFAOYSA-N 414.530 4.457 30 1 HIEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2ccccc2)N[C@H]3c2ccccc2)N1 253673030 BWKBENSALDRHJU-QIJZPMMNSA-N 404.539 4.064 30 1 HIEF CCOC(=O)[C@@H](C#N)[C@@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504449 JPXHOHYBSIDZNW-BWKNWUBXSA-N 403.478 4.437 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2nccnc12 587888797 NYZFDRWIPQUDFT-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF CC(C)C[C@H](C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 1857764964 DAEFLPGUVADPIF-GOSISDBHSA-N 403.434 4.436 30 1 HIEF C=C[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C 2356510371 WXTHAAVSUMEJKC-SSGRDNOGSA-N 414.542 4.404 30 1 HIEF Cc1ccc(CNc2ncc(C(=O)NCc3ccccc3)c(-c3ccc(C#N)cc3)n2)o1 82158725 SLMYXKMLRLYWQY-UHFFFAOYSA-N 423.476 4.459 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2CO)s1 95897961 DMIBQWPMQUMUTI-DNVJHFABSA-N 417.509 4.101 30 1 HIEF C=C1C[C@H]2O[C@]2(C(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1=O 118930111 KEHKYFDJRGIKNE-WKFMXCDASA-N 424.537 4.097 30 1 HIEF CC(C)=CCC[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1 169291165 GYXPHGPELZUVGI-OIQNIBCWSA-N 416.558 4.372 30 1 HIEF O=C(O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878933 YUQBGCPVUFDMBV-XBXARRHUSA-N 422.695 4.455 30 1 HIEF CCCCNC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882565 GCQKRSIUWWIKBR-UHFFFAOYSA-N 417.336 4.234 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CN1CCCC1 587893465 UYJUIAHQWLEKJH-UHFFFAOYSA-N 419.327 4.439 30 1 HIEF C[C@]1(c2ccc(OCC#N)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963191198 OKLOEZVMIHVAQI-HNAYVOBHSA-N 424.806 4.124 30 1 HIEF Cc1nc[nH]c1-c1nc2ccc(Br)cn2c1NCc1ccc(C#N)cc1 1857604155 JHJGCIGEJLRKEV-UHFFFAOYSA-N 407.275 4.279 30 1 HIEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3 2356707373 TZJWRWWJZFZJNC-CLZTWVGMSA-N 402.531 4.239 30 1 HIEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)CCC)c2oc(=O)cc(-c3ccccc3)c2c1O 14586011 XSNRTHHONWPPCD-GOSISDBHSA-N 408.450 4.334 30 1 HIEF biogenic COc1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1 40951473 AGNZQYJMKVYRGE-VOMDNODZSA-N 417.461 4.487 30 1 HIEF CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 71317581 ARAISMMGTJNDEL-VBKZILBWSA-N 413.901 4.423 30 1 HIEF O=C(/C=C/c1cn([C@H](/C=C/c2ccccc2)Cc2ccc3ccccc3c2)nn1)NO 72177649 BBHXYIGEKBBSNN-PGRKQLQBSA-N 410.477 4.447 30 1 HIEF O=C1Nc2ccc(Cl)cc2/C1=N/N=C1\C(=O)N(c2ccccc2)c2ccccc21 144718037 TVLCCVNACYCFGR-QOMWVZHYSA-N 400.825 4.164 30 1 HIEF CC(=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 169307232 NGGOVTJUPVNNNR-XUTSZFBASA-N 402.531 4.404 30 1 HIEF COc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC 217589783 AEKHVVUIZHWELD-BQYQJAHWSA-N 424.453 4.016 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(F)cc1F 473194825 RWLAXMNDSSTCOU-UHFFFAOYSA-N 423.347 4.103 30 1 HIEF N#Cc1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)s1 587022711 VROKENXUCOVRFR-UHFFFAOYSA-N 415.887 4.012 30 1 HIEF CCN(CC)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C=O 587878065 YXSQLQAYYSUYPK-UHFFFAOYSA-N 417.336 4.363 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccccc2)nc1 587887163 CCJYGJJGDJGVMD-UHFFFAOYSA-N 423.299 4.330 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2sc(C(=O)O)nc2c1 587898204 DUZDBTMEKCAOQX-UHFFFAOYSA-N 419.289 4.012 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(N2CCOCC2)c1 587904112 BPMCUOCBMYMNRR-UHFFFAOYSA-N 406.707 4.348 30 1 HIEF O=C1/C(=C/Nc2ccccc2F)[C@@]2(NCCc3nc4ccccn4c32)c2ccccc21 962981902 HETHINHXFXLPRH-QSOKOCCISA-N 410.452 4.055 30 1 HIEF C=C[C@H](O)CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(=C)C)[C@]2(C)[C@H]1C 2356471025 ILTUMCBJXJHDGN-FVHKDTBASA-N 416.514 4.206 30 1 HIEF CNCCCO/N=C1\CC[C@@]2(C)[C@H](C1)/C(=N/OC)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 49803692 PGFJGRVQXYVYFC-XPYAWGGGSA-N 417.594 4.193 30 1 HIEF COc1ccc(CSc2nc([C@@H](C#N)c3cc(F)cc(F)c3)c(C)c(=O)[nH]2)cc1 103299896 YTSHQJCAKPGZKK-SFHVURJKSA-N 413.449 4.313 30 1 HIEF N#Cc1cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1C#N 587001699 PMOYOLHIXSGAGZ-OWOJBTEDSA-N 407.227 4.010 30 1 HIEF C=CCNc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587611697 JJCQJYPMRAWPRS-HTAPYJJXSA-N 408.479 4.632 30 1 HIEF COC(=O)c1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587730601 GHZIUALYWZUVCC-MPBGBICISA-N 417.278 4.066 30 1 HIEF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC#N 587731069 HHXUYGNZYHTABE-WLRWDXFRSA-N 405.267 4.123 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747711 PUTFFZXTMAOKNY-FWVNDXEPSA-N 407.239 4.054 30 1 HIEF Cc1cc(C(=O)NC(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878435 CYHQSGBRSVUVFS-UHFFFAOYSA-N 417.336 4.150 30 1 HIEF CC(C)(C)NC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882918 NICVMKSDZKEJOU-UHFFFAOYSA-N 417.336 4.232 30 1 HIEF CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC12CC3CC(CC(C3)C1)C2 14969991 NKBMBTJJIYPODH-XDHFQJGLSA-N 410.624 4.455 30 1 HIEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 169715065 GCEFCOUENYUUJV-FGZHOGPDSA-N 415.489 4.283 30 1 HIEF N#Cc1cc(Br)c2nc(-c3cccn4c(Br)cnc34)[nH]c2c1 587006324 FJIVWHCAQNRKEE-UHFFFAOYSA-N 417.064 4.274 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccccc2F)c1 587893875 ILICIXOCBFCJFP-UHFFFAOYSA-N 402.256 4.029 30 1 HIEF COc1ccccc1[C@@]1(CCCCC#N)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236923 SUFRVEHFEZYLGA-WIOPSUGQSA-N 415.493 4.170 30 1 HIEF C=C[C@]1(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(C)=O 2356501850 OXLXWJXULUVNMW-BJDKDBJLSA-N 404.547 4.484 30 1 HIEF C=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)[C@H]1COCc1ccccc1 13660989 XCICRGGYNTXSOT-QHCPKHFHSA-N 405.519 4.490 30 3 HIEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O 103079552 KNOXEXXOZFMMFW-LJFKNHCYSA-N 404.365 4.131 30 1 HIEF N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3F)o2)cc1 299823908 BQPDWFAZEVCHPR-UHFFFAOYSA-N 413.456 4.220 30 1 HIEF COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568704 ISEJFPXRCNHHRM-UXSWERMXSA-N 423.465 4.232 30 1 HIEF CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@@]2(CCCc4ccc(C#N)cc42)N1C3 962620802 AGAWZGDUGJUBEQ-RXFWQSSRSA-N 415.537 4.403 30 1 HIEF CC1(C)Cc2nc(N)ncc2[C@@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963187056 HGMULBPSVOLEHP-ZEQKJWHPSA-N 409.537 4.398 30 1 HIEF CC=CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@H](C)O)C1=O 2356719804 ISHIUSZGAFLPLK-JUFVQRPYSA-N 413.558 4.014 30 1 HIEF CC1=C[C@@H]2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@H](C=C(C)[C@@H]2O[C@]2(C)C=CC(=O)O)C1=C[C@@H](C)O 2356766158 MPFICLAVEJRDLI-HUJPIPBPSA-N 414.542 4.092 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 14719653 JQICHFPFNAEVIG-DAESXHAQSA-N 422.477 4.298 30 1 HIEF Cc1ccc(Oc2ccc(/C(=N/O)N3CCN(c4ccccc4)CC3)cn2)c(C)c1 72183449 IGQMDPIASFEWSM-LCUIJRPUSA-N 402.498 4.449 30 1 HIEF N#Cc1cc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c2cc1C(F)(F)F 587111732 OOCXOQLIJCHBMD-UHFFFAOYSA-N 412.293 4.402 30 1 HIEF N#CC[C@@]1(c2ccc(-n3cccn3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580500 IIQCRJAFILCYCF-DHLKQENFSA-N 423.428 4.349 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778264 LYAFCIRMNSPNOW-RCDICMHDSA-N 422.301 4.402 30 1 HIEF CN(C)Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885467 JTRFPJPSYRHQQY-UHFFFAOYSA-N 414.336 4.247 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2sc(C(=O)O)nc12 587898854 NSOLVQVSHYKWME-UHFFFAOYSA-N 419.289 4.012 30 1 HIEF CC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCC2)[C@@H]1c1cccc2c(=O)cc(C)oc12 34891600 YZENNHFCBHOUSM-JOCHJYFZSA-N 407.466 4.021 30 1 HIEF C(=N/c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1)\c1ccccc1 40848926 ILPCZNRXEVRAEA-KEBDBYFISA-N 403.496 4.405 30 1 HIEF Cc1ccc(/C(=N/O)NCc2cc(F)ccc2F)c(OCc2ccccc2F)n1 72184389 CEBOYOPZUDBSCH-UHFFFAOYSA-N 401.388 4.312 30 1 HIEF COc1ccccc1CN1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@H]21 95878718 MENQJJQMXIRPEC-AQHOXQCLSA-N 424.544 4.445 30 1 HIEF N#CCCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879062 HSZFMZKFWAOGOZ-UHFFFAOYSA-N 401.293 4.386 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)n(Cc3ccco3)c(=O)c2c1 587918967 ONCLGSMODVQNHS-UHFFFAOYSA-N 422.893 4.388 30 1 HIEF O=C(CC1CCCCC1)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857541907 RSVDOQRQHCVNDT-NRFANRHFSA-N 420.431 4.404 30 1 HIEF C=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356517280 CVKGJSLAQFWSFV-CGNZWDAGSA-N 400.515 4.180 30 1 HIEF CC(=O)CC1=C(C)C=C2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@@H]1O[C@]1(C)C=CC(=O)O 2356529552 JXLMEPREHWJPBB-WHUXCDDXSA-N 412.526 4.444 30 1 HIEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)[C@@H](CCc2ccccc2)c2ccccc2)CC1 13729044 KNNTZDWZRCXKKM-UIOOFZCWSA-N 424.548 4.207 30 1 HIEF CC(=O)O[C@H]1C[C@@]2(O[C@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 29394404 HZLOGZGIGYPTFC-ZQIURDRNSA-N 406.519 4.122 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(CC)cc1 103949304 OEYOURCNXBLVDM-UFULLKMPSA-N 411.498 4.265 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)/C=C\[C@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 253952062 XHYWPKBCOYBKDD-AOBMFQLASA-N 420.546 4.271 30 1 HIEF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(C#N)cc3[nH]2)CC1 587092712 XCJHMEOMGLAANI-UHFFFAOYSA-N 424.423 4.240 30 1 HIEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587589071 NJEZWLQAZJZUDX-GBXCKJPGSA-N 416.433 4.311 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1cccnn1 587879218 MMLJEEFHOOJXJZ-UHFFFAOYSA-N 412.276 4.286 30 1 HIEF CCOc1c(OC)cc(C#Cc2cc(Cl)ccc2OC)c2cc(C(=O)OC)[nH]c12 587911005 DLVUEDRQSRTZAG-UHFFFAOYSA-N 413.857 4.424 30 1 HIEF C[C@@H]1OC2=C(C(=O)[C@@H]1C)[C@H]1OC(=O)C=C(c3ccccc3)[C@H]1C1=C2C=CC(C)(C)O1 2356620662 AURANRRSUJGVOJ-KSAXSYMOSA-N 404.462 4.122 30 1 HIEF Cc1ccc(/C(=N/O)NCc2cc(F)cc(F)c2)c(OCc2cccc(F)c2)n1 72185862 HZRXWCCUZRVFBD-UHFFFAOYSA-N 401.388 4.312 30 1 HIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2cccc(F)c2)[C@@H]1CO 95872073 BBOJDQZBPIHEEP-SMIHKQSGSA-N 400.453 4.294 30 1 HIEF C=C(C)CN1CC[C@]23[C@H]4OC5=C(O)C=C[C@H](C[C@H]1[C@]2(O)Cc1c4oc2ccccc12)[C@@H]53 261132394 LKXNKUBSPRGADF-QUGUUOIDSA-N 417.505 4.404 30 1 HIEF CCOC(=O)[C@H](CCC#N)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339771 SQSROEXVBQAXHU-JXHRLWIKSA-N 411.429 4.132 30 1 HIEF CC1(C)COC(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)=N1 587878935 DBFUMLCIOSSNDL-UHFFFAOYSA-N 415.320 4.259 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1cn(C)c3ccccc13)/C(C)=C/CC[C@@]1(C)O[C@@H]21 653861156 PJESKXTXBVKGEI-ADTZFVMKSA-N 421.493 4.089 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@H]2C=C(C(=O)O)[C@H](C)C[C@@]23OC(=O)C(=C3O)C1=O 2356739136 CSWNQFKMZSNWBS-GHVJUKFZSA-N 402.487 4.123 30 1 HIEF CCC(CC)[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccnn1-c1ccccc1 38334212 SEOXGUQWESEGKY-JOCHJYFZSA-N 408.527 4.200 30 1 HIEF N#Cc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)cc1 82195509 BPERYJFNJSKEAC-FQEVSTJZSA-N 406.486 4.106 30 1 HIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2cccc(F)c2)[C@H]1CO 95872075 BBOJDQZBPIHEEP-SGNDLWITSA-N 400.453 4.294 30 1 HIEF CC1=C[C@@H](c2ccccc2)N2NC(=NC(=O)c3ccc(Oc4ccccc4)cc3)NC2=N1 473128060 YECLXAABCGTJIF-QFIPXVFZSA-N 423.476 4.400 30 1 HIEF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CC#N 587734946 TXIOJLGZBVIEBC-ODXCJYRJSA-N 403.295 4.461 30 1 HIEF CC(C)(C)OC(=O)c1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889290 ILNAZXUZDDPFEW-UHFFFAOYSA-N 419.308 4.054 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(NS(=O)(=O)c2cccc(N)c2)c1 587918938 CELPUOBLPCRCGY-UHFFFAOYSA-N 412.898 4.131 30 1 HIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccncc2)cc1 1857570260 VCECVPSFBDCMIV-UHFFFAOYSA-N 407.518 4.286 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cn(C)c3ccccc13)=CCC[C@@]1(C)O[C@@H]21 1857627630 YXUCGRIKEPQUEQ-AOOPRCNYSA-N 421.493 4.091 30 1 HIEF CC1=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@@H]1[C@]1(C)O[C@@H]1C 2356722763 PEBQSWUQULBCGF-USVUOCJYSA-N 415.574 4.286 30 1 HIEF O=C(CCCCCCC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1)NO 3817899 UJCCTPWYHNNBCH-UHFFFAOYSA-N 409.530 4.042 30 1 HIEF Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccc(F)cc2)c(N2CCCCC2)c1=O 17196022 HCPNGPVLUDAUFL-NTCAYCPXSA-N 417.484 4.473 30 1 HIEF C=CCC[C@H](O)Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12 26492351 XVDYSUGBMWPQTG-SFHVURJKSA-N 421.493 4.314 30 1 HIEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c(Cl)c1Cl 40420567 ICVMPVTXIJYJFX-UHFFFAOYSA-N 421.280 4.259 30 1 HIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)c2ccc(C#N)cc21 199089629 JZQLUTHTSVLPQE-SUIMDOTNSA-N 421.544 4.414 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)CC(=O)/C2=C/N(C)C)N1 587744018 YOQMYKKJPNSSIE-AJIQMTGXSA-N 409.343 4.152 30 1 HIEF CC(C)O[C@@H](CN)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884948 SGQYKFVLQGCOGQ-NRFANRHFSA-N 419.352 4.129 30 1 HIEF CN1CCCC[C@@H](c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)C1=O 13523419 JHPYFDJWXXWGRB-QFIPXVFZSA-N 400.482 4.321 30 1 HIEF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCC#N)c4c1n2C)C(=O)NC3=O 14944032 PEOZZOXITWVDCH-UHFFFAOYSA-N 422.444 4.245 30 1 HIEF CCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95592148 UMQMEOXJZHPPBS-UHFFFAOYSA-N 408.516 4.132 30 1 HIEF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3 473107782 KSQRSKKEHRYRCT-IZCXAEKASA-N 410.510 4.385 30 1 HIEF CN(C)c1c(C#N)ccc(F)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552498 AFUKKWQZTLUHBA-CVDCTZTESA-N 404.397 4.172 30 1 HIEF CCc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)no1 587882128 MCMDFDWLGOSOJB-UHFFFAOYSA-N 414.292 4.316 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H]([C@@H]4COC(=O)C4)[C@@]3(C)CC[C@H]21 2356416775 FXSJHUUWDXXTPT-ZFGPFADOSA-N 412.570 4.471 30 1 HIEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95897945 QAQICSDMPHQURL-CCDWMCETSA-N 416.496 4.250 30 1 HIEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(F)(F)F 587892772 MQAFZLKLCOFNKX-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(Nc4ccccn4)CC3)c2[nH]1 1857630061 IAGGXQNHJXFASP-UHFFFAOYSA-N 400.408 4.238 30 1 HIEF C=C1[C@H](O)CC[C@]2(C)C[C@H](OC(C)=O)C3=C(C)CC[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C 2356697737 NLBZBKRWTPENNJ-VFPSZSTASA-N 404.547 4.340 30 1 HIEF C=CCN1C=C2C(=O)[C@](C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1 13816941 ZACYLYYVONCLNL-HSZRJFAPSA-N 409.507 4.045 30 3 HIEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2cccc3ccccc23)CC1 72185027 WMRNYKDOOBHQMJ-DAFNUICNSA-N 405.454 4.048 30 1 HIEF CCC#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069161 QGBXTXVHRZUBNR-FQEVSTJZSA-N 418.518 4.108 30 1 HIEF Cc1ccc(OCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1 96915085 IRSNSJQXWLNPKS-BUHFOSPRSA-N 406.482 4.188 30 1 HIEF C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]45O[C@]25CC[C@@H]1C3 525915088 AARCBQSVLWIXHM-LLNIGVKYSA-N 400.515 4.413 30 1 HIEF biogenic COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586916750 ODMQRJNEAVUCCA-JLTOFOAXSA-N 410.271 4.413 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)nc1C(F)(F)F 587891468 GIWIGXGHLCCFRM-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF Sc1nnc(-c2ccncc2)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1 1034606 PJEYCFBTOJBEBV-MYYYXRDXSA-N 423.505 4.364 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26393856 ZQMYUEJYYSQCSA-YBEUTXPYSA-N 414.590 4.029 30 1 HIEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)S1 29489266 QLUAPMHLDLRNNW-FVNWOWOISA-N 405.397 4.496 30 1 HIEF CCCCCCCCCCCCCCS(=O)(=O)OC[C@]1(CO)CCC(=O)O1 34800374 DPDXBQVIFKUFAJ-HXUWFJFHSA-N 406.585 4.102 30 1 HIEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Br)cc2)c1)C(=O)O 40951015 GWSVRVKPZVYTCS-KWJZBXMYSA-N 420.303 4.422 30 1 HIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)/C=C\[C@@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 195279951 XHYWPKBCOYBKDD-ZPEHGUGBSA-N 420.546 4.271 30 1 HIEF N#Cc1cc(-c2ccnc(Nc3cc(C(=O)O)ccn3)c2)ccc1OC1CCOCC1 219358664 KPJNILHFVBUXEY-UHFFFAOYSA-N 416.437 4.015 30 1 HIEF N#CC[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340701 VMFJZIRZZUJLGD-UPVQGACJSA-N 417.392 4.428 30 1 HIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531277 HHUCMJHRMYZZLC-QHCPKHFHSA-N 422.506 4.198 30 1 HIEF COc1ccc([C@]2([C@@H](F)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587721418 QBAWHOGYIAXOKV-WQFAYQGZSA-N 407.258 4.236 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587748633 ASVNKBRZPUPCPX-XODWSEBVSA-N 407.239 4.054 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4296964 JUIQIJKUDZJDLR-SJLPKXTDSA-N 406.244 4.254 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccno1 95583924 XLJBIJMIENUECJ-UHFFFAOYSA-N 424.463 4.263 30 1 HIEF COc1cc(OC)cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587733990 QHXOMRZLRCYNBV-FKIZINRSSA-N 419.294 4.297 30 1 HIEF Cc1ncc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891384 BLQHRQWOJPTYBL-UHFFFAOYSA-N 401.215 4.426 30 1 HIEF C[C@]1(c2ccc(CC#N)s2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173542 LQMODTYTXOETSI-YVEFUNNKSA-N 414.836 4.349 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(C(=O)/C=C/c2ccccc2)c2ccc(Cl)cc12 1857617132 HAVDWYMAKXNKMU-QUEYFOMKSA-N 407.853 4.411 30 1 HIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356773858 KQXOWDWSNPMPCQ-KUEIDFONSA-N 400.651 4.464 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 29402855 NXDONCXLPWAONO-ICKPYGHWSA-N 416.583 4.005 30 1 HIEF COc1ccc(-c2nnc(N/N=C/c3ccco3)nc2-c2ccc(OC)cc2)cc1 96935225 DPOXSWCVXAEEGW-OEAKJJBVSA-N 401.426 4.262 30 1 HIEF COc1cccc(-n2c(N/N=C\c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 103272790 AROVSQIXRNDKDZ-OYKKKHCWSA-N 404.857 4.494 30 1 HIEF CCC1=N[C@@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1CC21CCC(OC)CC1 169708706 AEEPSMNZRMEZBF-LRARRHDQSA-N 413.525 4.126 30 1 HIEF CCCCCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 169721745 WOAXBIAWQUQNGA-UHFFFAOYSA-N 420.575 4.369 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587748753 WDVHMXQNOCVWSR-YPMLDQLKSA-N 404.239 4.166 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#CC(C)(C)O)s2)N1 587846825 IHWGXAQAFSFRBG-BBATYDOGSA-N 408.336 4.396 30 1 HIEF CC(C)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587878025 XVJVNPDGKKDWAK-UHFFFAOYSA-N 400.309 4.396 30 1 HIEF CCN(CC)c1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879898 JWIGDVDKMJOPAJ-UHFFFAOYSA-N 404.341 4.132 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C(/Br)C(F)(F)F 587893329 ZKSRRGVVFGPDED-KGVSQERTSA-N 415.036 4.497 30 1 HIEF C[C@@]1(c2ccc(OCC#N)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963191204 OKLOEZVMIHVAQI-KXBFYZLASA-N 424.806 4.124 30 1 HIEF CN1CCc2c(Br)cccc2[C@@]1(C#N)c1cccc(Br)c1 963278414 AXIOJHJKSVLXCC-QGZVFWFLSA-N 406.121 4.467 30 1 HIEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(=N)N2)c2cc(Cl)ncc2O3)c1 1857649386 KXPRSWMVVLRBHZ-QFIPXVFZSA-N 402.841 4.072 30 1 HIEF CCOC(=O)c1c(N/N=C(\C(C)=O)C(=O)c2ccccc2)sc2c1CCCCC2 1857760509 ITBTYFZXTFAEJZ-FCDQGJHFSA-N 412.511 4.434 30 1 HIEF COc1cc([C@]2(COC(=O)C=Cc3ccccc3)CO2)c(OC(=O)C(C)C)cc1C 2356573496 PDXLMFXZQYBQIS-DEOSSOPVSA-N 410.466 4.047 30 1 HIEF COc1cccc2c1C(=O)C(c1c(O)cc(OC)c3c(O)cc(C)cc13)=C(C)C2=O 34167587 ZEZKXDCPDRWIEM-UHFFFAOYSA-N 404.418 4.429 30 1 HIEF biogenic N#Cc1cncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)c1 45302233 NVAWRPKZEOSLKX-UHFFFAOYSA-N 404.543 4.080 30 1 HIEF CCCC[C@@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1 82065615 CFVWFASWUATBED-VXKWHMMOSA-N 407.514 4.285 30 1 HIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 104006702 DNSJEEYKJMHHDW-DTBMRADHSA-N 401.459 4.027 30 1 HIEF CCCCC#C[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 195334996 KDVYPFHVMGVZMR-ORHUAKNXSA-N 412.570 4.466 30 1 HIEF COC(=O)c1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878679 OZEBOYZHVBVUGQ-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(I)oc2c1 587917565 MPJFCHHNOBXTQR-UHFFFAOYSA-N 409.610 4.494 30 1 HIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)c(O)c1)CO2 1772599145 DMOICLPGGHCPJM-VCHYOVAHSA-N 409.482 4.054 30 1 HIEF N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(OCC3CC3)cc2)n1 1772601085 HBUHNZBRIJOLPO-UHFFFAOYSA-N 418.428 4.343 30 1 HIEF COCC/N=C(\O)c1cccc(-c2nc3c(Nc4cccc(F)c4)nccc3[nH]2)c1 82082395 FBVGJOADWXZWLN-UHFFFAOYSA-N 405.433 4.459 30 3 HIEF COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1 27186971 RXDQYFQMFPPEHP-UHFFFAOYSA-N 421.447 4.432 30 1 HIEF CCOC(=O)c1c2c(n(C)c1-c1ccc(-c3ccccc3)cc1)C(=O)C=C(OC)C2=O 27526556 MLWHEBJYUVVQLA-UHFFFAOYSA-N 415.445 4.445 30 1 HIEF C=CCO[C@H]1[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCC=C 28571160 KCYFFSOBOBWHTG-PROFCWERSA-N 408.494 4.383 30 1 HIEF CC1(C)CC(=O)C(=CNc2nc3c(s2)CCc2c-3cnn2-c2ccccc2)C(=O)C1 45388075 IRUKJDUJHVARDG-UHFFFAOYSA-N 418.522 4.348 30 1 HIEF C=CCN1C[C@H]2[C@@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC 84641036 QQZQNNAGLPTSFB-RQTOMXEWSA-N 422.569 4.234 30 1 HIEF C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccccc2Cl)nn1 299822696 BYGPWLAVFPLNQG-UHFFFAOYSA-N 404.857 4.087 30 1 HIEF CNCCCO/N=C1\CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](COC)[C@H]2C1 49582946 IFMZMARLVQLMST-ZYSDCKKQSA-N 418.622 4.453 30 1 HIEF CN1CCC[C@H]1CCN/C(=N\O)c1cccnc1Oc1cccc(C(F)(F)F)c1 72102901 CTQRSZPFVFOMAM-HNNXBMFYSA-N 408.424 4.102 30 1 HIEF CC1(C)[C@@H](C2=C(N3CCOCC3)[C@@]3(C)[C@H](CC[C@H]3OC(=O)c3ccccc3)C2)[C@H]1C#N 299814358 DYKSYXPSOORRKF-AEVFZYLXSA-N 420.553 4.414 30 1 HIEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587198839 SDJKURKPBWXKSD-UHFFFAOYSA-N 402.845 4.009 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(Br)c1 587882564 GBDVIPJCONLDBO-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF CCCCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O 40950701 OVSVDTPXTGNTEA-GTJPDFRWSA-N 408.878 4.371 30 1 HIEF CC(C)OC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)CC(C)(C)c2cc(C#N)[nH]c21 45253703 XNZOQPBFGDNYCQ-KRWDZBQOSA-N 413.905 4.009 30 1 HIEF CCOP(=O)(OCC)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 66258655 XUNGRFNWXAXUBC-AYKLPDECSA-N 413.414 4.009 30 1 HIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3oc(C)nc3C)cc2)cc1 113410922 GEOICJLRXLLCCK-QGZVFWFLSA-N 402.494 4.451 30 1 HIEF CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccc4)ccc3c2=O)cc1 169700834 GLLCVMJUFBWSGF-UHFFFAOYSA-N 415.470 4.231 30 1 HIEF COC1=CC(=C/C=C2/C=C(N3CCCCC3)c3ccccc3N2C)C=C(OC)C1=O 377853451 YCULCHPPKAKCNR-UNOMPAQXSA-N 404.510 4.417 30 1 HIEF CCCCCCCC=CC(=O)C[C@@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@]1(C)O 2356722566 KPENYWVACGTNKL-AUSIDOKSSA-N 402.487 4.011 30 1 HIEF C=C(C)[C@@H]1Cc2c(cc3oc4c(O)c(O)c(O)c(CC=C(C)C)c4c(=O)c3c2O)O1 13410080 PIPKOMCOCGAXLZ-ZDUSSCGKSA-N 410.422 4.157 30 1 HIEF biogenic,in-vitro COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccs1 82231119 GIWCDOJDPKANIO-GMZNKFIGSA-N 403.500 4.153 30 1 HIEF C[C@H](CC=O)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]12C 238765300 MBXSJNGOAVCUIS-FQPQROGGSA-N 424.578 4.373 30 1 HIEF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1 586982752 POMGPNQAEMUCPL-CYBMUJFWSA-N 409.291 4.231 30 1 HIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(F)cc(C(=O)O)c2)cc1 1857546274 HPLORNPJHVUOKT-MDZDMXLPSA-N 411.392 4.265 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1I 36351953 HBQTUPXJZJJWHN-UHFFFAOYSA-N 419.303 4.372 30 1 HIEF CC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 40860292 BLKIBBIQKNFUMP-FNORWQNLSA-N 410.271 4.393 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2/CC[C@]3(O)C[C@]2(C)CC[C@H]2[C@H]3CC2(C)C)cc1 103133955 BSQVUDMFVHHRDL-PXEMIORXSA-N 404.576 4.007 30 1 HIEF Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc5nccnc5c4)c3C2)c(C#N)c1 148486303 FJEGDSNOOKRLRP-QGZVFWFLSA-N 421.508 4.336 30 1 HIEF Cc1ccc([C@@H]2C/C(=N\N=C3/NC(=O)CS3)[C@H](C)[C@@H](c3ccc(C)cc3)N2)cc1 169304909 HNDSGSZDBDIPTF-FNANNKMASA-N 406.555 4.290 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C2CC2)c(F)c1 587894560 OWRGDJXXAJTEHC-UHFFFAOYSA-N 404.268 4.436 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)[C@@H](C)C1=O 2356506507 LUSZELLFBWUVBI-SFHLNBCPSA-N 406.563 4.467 30 1 HIEF O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1 1892090 KSBCINBAPFBEDZ-PKTZIBPZSA-N 419.546 4.254 30 1 HIEF Cc1cc(N2CCNCC2)ccc1-n1ccnc1-c1ccc(-c2ccc(C#N)cc2)o1 299824051 DVSQGESVOWVAQI-UHFFFAOYSA-N 409.493 4.389 30 1 HIEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2OC(C)=O 504815412 LGKXYJINYDGGMN-JRLRZGBRSA-N 416.514 4.076 30 1 HIEF biogenic COc1ccc(Cl)cc1C#Cc1cccc([C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 587904543 PGOLVJRYXROJDH-IBGZPJMESA-N 415.873 4.399 30 1 HIEF Oc1ccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)cc1 1857618788 QRDIRXAHVFNOSB-ZMOGYAJESA-N 405.421 4.277 30 1 HIEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2cccc(C)c2)c1Cl 1857648561 BKAUZXYIVSFRKV-SSDVNMTOSA-N 401.898 4.329 30 1 HIEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2OC)c1Cl 1857775289 RUEJJHRBKLAYMV-SSDVNMTOSA-N 417.897 4.029 30 1 HIEF C/C(O)=N\c1ccc(NC(=O)[C@@H]2Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 61905318 UBUVAIPEWFOQOL-NRFANRHFSA-N 417.421 4.027 30 3 HIEF O/N=C(\N[C@H]1CCc2ccccc21)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1 72182013 CDXRDCUYQCWOBS-QFIPXVFZSA-N 411.465 4.473 30 1 HIEF O=c1nc(-c2c(F)cccc2F)sn1-c1cc(F)c(OC(F)(F)F)cc1F 103177574 ACNVTQWZERBCJC-UHFFFAOYSA-N 410.270 4.416 30 1 HIEF CSc1ccn(Cc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1 103265946 LJCNRUBGFHYEHW-UHFFFAOYSA-N 423.885 4.207 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#CC(C)(C)O)cc2)N1 587826813 MFCOPCXDVKUMRL-RBZFPXEDSA-N 402.307 4.334 30 1 HIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1C 587878037 MQJUVGJARCBMBC-UHFFFAOYSA-N 404.293 4.107 30 1 HIEF COc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 1857547648 ZFAIADAZJAXOGJ-PTGBLXJZSA-N 404.253 4.460 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1c[nH]c3ccccc13)=CCC[C@@]1(C)O[C@H]21 1857630242 XEIMKDVBGIGNDT-OWMMNYEISA-N 407.466 4.080 30 1 HIEF CO[C@@]1(C(C)=NO)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356733217 FRVKEWVTLSYVMG-SZMXVKILSA-N 419.562 4.087 30 1 HIEF C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3ccccc3)([C@@]1(C)C1CCCCC1)[C@@]2(O)OC 2356773108 RIDNOZZZTWVLPZ-AOBQDHBNSA-N 412.570 4.295 30 1 HIEF Cc1c(/N=C(S)\N=N/c2c(O)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 13120574 HASQSUKNWAKCIU-VHXPQNKSSA-N 406.471 4.373 30 1 HIEF C[C@@H]1CN1c1c(C(=O)/C=C/c2ccc(Cl)cc2)c(-c2ccccc2)nn(C)c1=O 17196797 YFIBIWDORGBRKZ-FCCBJFQYSA-N 405.885 4.205 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 29402864 NXDONCXLPWAONO-LNCNOFJKSA-N 416.583 4.005 30 1 HIEF O=C(CCCCCSc1nc(C(c2ccccc2)c2ccccc2)cc(=O)[nH]1)NO 35050410 ZMIRRXWAPLJEMZ-UHFFFAOYSA-N 423.538 4.108 30 1 HIEF CCCCCCCCCNC(=O)CCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 43562127 ZVUHIAWPPASGNQ-UHFFFAOYSA-O 423.555 4.253 30 1 HIEF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(C(F)(F)F)cc3C#N)C2)cc1 142228307 ULFNRIQGIZGRIF-ZDUSSCGKSA-N 403.404 4.042 30 1 HIEF Cc1cc(N(C)Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c([N+](=O)[O-])cc1F 587137396 YFZSZQOJSPWSIU-UHFFFAOYSA-N 407.327 4.446 30 1 HIEF COc1ccc([C@]2([C@H](F)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587554585 IUOCYTSXQLGREC-TXTKFYIRSA-N 405.381 4.120 30 1 HIEF C#CCOc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587793284 NFVYNLGFZRHWPK-BUXKBTBVSA-N 404.279 4.232 30 1 HIEF CC(C)(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885002 UCXKOKFXCWRKSW-UHFFFAOYSA-N 417.336 4.232 30 1 HIEF CC(C)(C)C(=O)Nc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888815 QHNNPORFLMFPBQ-UHFFFAOYSA-N 418.324 4.083 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(OC(F)F)c1 587891797 FSOMIUHBMSALSE-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF O=C1C(=C2Nc3ccc(Br)cc3C2=O)Nc2ccc(Br)cc21 2356305454 YCBBRNFFVPXEGQ-UHFFFAOYSA-N 420.060 4.340 30 1 HIEF CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@@H](C)C(=C2C(=O)[C@@H](C)N(C)C2=O)N1 2356627725 UJRQFLBBBCLATN-DXBBTUNJSA-N 408.586 4.228 30 1 HIEF O=C(Nc1c(F)c(F)c(-c2ccc(C(F)(F)F)cc2)c(F)c1F)c1nonc1O 82153492 LIJULCBDFNNLRT-UHFFFAOYSA-N 421.228 4.270 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(F)cc1 82231264 JQCDMIRMFIZVRY-HKAUBZDHSA-N 415.461 4.231 30 1 HIEF COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2Nc2ccccc2)c1 95583281 YSLUEBGGQLLQIQ-FQEVSTJZSA-N 423.476 4.306 30 1 HIEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H](OC(C)=O)CCC3)CC2 101100046 LHDVHKCXIMBGFK-BHSKHCGUSA-N 408.498 4.362 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 587230011 DPMMLKAXYPWRIF-UHFFFAOYSA-N 405.259 4.266 30 1 HIEF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587280024 YNJMKALEPQPTAN-UHFFFAOYSA-N 410.495 4.346 30 1 HIEF CCOc1ccc([C@]2(C=O)c3ccsc3CCN2Cc2cccnc2)cc1OCC 963000771 XBEMGBUJGUAVDD-XMMPIXPASA-N 422.550 4.441 30 1 HIEF CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356631269 XDXAHPSKPCYYHI-GXRAMVCVSA-N 402.531 4.260 30 1 HIEF CCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O 2356714827 KYAHLRAPGHRMAM-LOCCHRAXSA-N 419.562 4.093 30 1 HIEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OCC(C)C)c1 44306688 XHSIYZXZOZZNBR-LJQANCHMSA-N 415.467 4.349 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 587905776 HVVGAGDGLTUZOK-LJQANCHMSA-N 415.873 4.399 30 1 HIEF CC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N 14971281 FQZHBMQEEUCQNE-HOTGVXAUSA-N 410.465 4.058 30 1 HIEF CC(C)[C@H](C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)c1ccccc1 29388817 XAMUVRYPQULOBI-DEOSSOPVSA-N 403.570 4.490 30 1 HIEF N#CC[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340703 VMFJZIRZZUJLGD-VWNXMTODSA-N 417.392 4.428 30 1 HIEF CC[C@@H](CN)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883151 YPRBGPCVSSPQFL-MRXNPFEDSA-N 403.353 4.231 30 1 HIEF C=C[C@](C)(O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356376134 MTWYGYICRCIMQN-LBDJIDRHSA-N 404.547 4.363 30 1 HIEF C=C(C)C1=N[C@H](c2nc(C=C[C@H](OC)[C@@H](C)C(=CC(=O)OC)OC)cs2)CS1 2356698013 ANGKCYLBHBLXFP-KBMXLJTQSA-N 422.572 4.273 30 1 HIEF Cc1ccccc1/C(=N/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl 13800024 BJJRNLDABFVRLX-PJXFJRINSA-N 400.906 4.214 30 1 HIEF CCCC/N=C(\O)CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12 34855228 RURYMCOUDUYNCC-IBGZPJMESA-N 420.538 4.378 30 1 HIEF Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c2cc(C)ccc2c1 43010422 BFTVAARJISBTAJ-QFIPXVFZSA-N 419.912 4.091 30 1 HIEF CCOc1ccc(Nc2c(C)c(NC3CCC(N)CC3)c(C#N)c3ccnn23)cc1 45253141 XHLAKWSZKRDDME-UHFFFAOYSA-N 404.518 4.339 30 1 HIEF Cc1cc(O[C@H](CCCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 71329303 LRQNXHQVOXUZNI-OAQYLSRUSA-N 420.500 4.227 30 1 HIEF CC1(C)O[C@]23[C@H]4CC[C@@H]5[C@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@H]3[C@H](N)[C@H]1C4 85543221 PKKFLCOHQVSTSB-FSTXKJBXSA-N 405.582 4.448 30 1 HIEF biogenic,in-vitro COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)cc1OC 103231944 XZGKHJHWHPTAPI-JSWBMIEQSA-N 409.482 4.209 30 1 HIEF CN(CCC#N)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587571926 MZIVQYYFLGJPHZ-ZJSXRUAMSA-N 400.434 4.445 30 1 HIEF COc1ccc(/C=C/C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880091 PZJYZVXKOIBUEE-AATRIKPKSA-N 416.304 4.315 30 1 HIEF CCOC(=O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884413 LJUQTKPHCKALFH-UHFFFAOYSA-N 418.320 4.200 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(C#N)c1F 587917155 AUGQQYARXNPXPT-UHFFFAOYSA-N 411.601 4.364 30 1 HIEF CCCCOC1=C(OCCCC)[C@@]2(NCCc3cc4cccc(OC)c4nc32)C1=O 963061816 YKIVBZHSXTYQKK-DEOSSOPVSA-N 410.514 4.012 30 1 HIEF CC1=C2C[C@@]3(C(=O)C=C2Oc2cc(O)c(O)cc21)c1c(F)cccc1C[C@@H]1CCCN13 963087352 CGMOLCLPERJYDB-ODCWNRFASA-N 419.452 4.176 30 1 HIEF COc1ccccc1/C=C/C(=O)c1c(OC)cc(OC)c(C2CCN(C)CC2)c1O 28871192 NYSLRMFFWXHVJL-MDZDMXLPSA-N 411.498 4.123 30 1 HIEF O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1-2 73159410 UXMFLHAANXVUMN-UHFFFAOYSA-N 424.861 4.016 30 1 HIEF CCCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc(C#N)cc2)n1 82158678 XIOPNBFBXDYILS-UHFFFAOYSA-N 417.488 4.339 30 1 HIEF CC1(C)CC(O)=C/C(=N/CCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1 104092032 XQFWUNVVYKIYBV-NKFKGCMQSA-N 404.942 4.192 30 1 HIEF COC(=O)c1cc(Br)c(F)c(C#Cc2cc(Cl)ccc2OC)c1N 587915484 SJDMASZPFRCQMR-UHFFFAOYSA-N 412.642 4.019 30 1 HIEF C=CCc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc(OC)c1OCCC 962922672 GEGYOKALFHOASB-HSZRJFAPSA-N 408.542 4.149 30 1 HIEF CCCCCCCOCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@@H]12 1857593882 GJAXQWMETRTSDF-QQNJPBSNSA-N 403.522 4.307 30 1 HIEF CO[C@](C)(C=C[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C 2356435657 JLTZJSMHAJUVNI-WNXFHCPPSA-N 414.586 4.368 30 1 HIEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CN)cc1 62260358 VGRGOPKFKWPQOM-IRGGMKSGSA-N 401.550 4.490 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(F)cc1 82231265 JQCDMIRMFIZVRY-CGBFJRLDSA-N 415.461 4.231 30 1 HIEF CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C)O1 169700350 JHQHHCUZYLLSKH-MTQWGCILSA-N 416.525 4.091 30 1 HIEF CC(=O)O[C@H]1C[C@]2(O[C@@H]2C[C@]2(C)[C@H](C)CC[C@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 253633533 HZLOGZGIGYPTFC-QLXHNZPUSA-N 406.519 4.122 30 1 HIEF N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(F)c2)c1 299864551 MLHLMXLYDCXXJX-UHFFFAOYSA-N 409.467 4.389 30 1 HIEF CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1 1911582429 ITCOJMPKEZPNDL-UHFFFAOYSA-N 420.309 4.396 30 1 HIEF CO[C@](C)(C=C[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C 2356435655 JLTZJSMHAJUVNI-AREPRIETSA-N 414.586 4.368 30 1 HIEF CCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 34801802 MYJDKITWUNFHCY-RTWAWAEBSA-N 418.578 4.082 30 1 HIEF CC[C@H](COC)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O 43119608 LKWIXUQJYZRBRT-SNVBAGLBSA-N 401.681 4.416 30 1 HIEF CCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 49783752 QXFJYDSDJCSXIL-UHFFFAOYSA-N 412.446 4.442 30 1 HIEF CCOC(=O)c1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 68574353 MDUKUSNCZRXVAN-UHFFFAOYSA-N 411.220 4.475 30 1 HIEF biogenic CCc1ccc([C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1 82065076 XIZQCTOGTZMHJU-RBUKOAKNSA-N 413.543 4.332 30 1 HIEF CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)[nH]n1 299858441 GPJGADRZORHOLV-UHFFFAOYSA-N 423.517 4.416 30 1 HIEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(Cl)cc4)ccc23)cc1 1857645335 LPWPKKYDTKCQIZ-UHFFFAOYSA-N 406.829 4.255 30 1 HIEF O=C(CCCCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO 1911574351 VHFQXNMTNZXDCY-UHFFFAOYSA-N 410.474 4.129 30 1 HIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1C(=O)C[C@@](C)(O)[C@H]1CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356787983 BUYMKWAVAGHHBD-GLGXDZSVSA-N 406.563 4.214 30 1 HIEF CCCCCCCCCCCCCCCCSC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 169326529 QTJRUOTYSFDBGG-GXRSIYKFSA-N 403.673 4.255 30 1 HIEF CCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCS(=O)(=O)CCCN(C)C 201549170 UBILVGYXJJPQJD-WOJBJXKFSA-N 403.629 4.206 30 1 HIEF C=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238732637 CVKGJSLAQFWSFV-BYPYNSINSA-N 400.515 4.180 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H](O)[C@@]21C 238771512 ZZEBQVDEECYCPL-IFBVJMAYSA-N 418.574 4.381 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586949148 RKXSMTNOJCAXRL-UHFFFAOYSA-N 413.462 4.082 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1OC(F)(F)F 587891931 TXAMSKSYBGZPLD-UHFFFAOYSA-N 418.198 4.308 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H](O)C(F)(F)F)c1 587892676 KSCGNESHZNIKDO-SFHVURJKSA-N 416.226 4.300 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc2c(I)c[nH]c2c1 587917098 ASYANHBNYTXSAQ-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF N#Cc1cccc([C@@]2(CC3OCCO3)c3ccsc3CCN2Cc2cccnc2)c1 962994231 CLPZMNYBOCKSIS-DEOSSOPVSA-N 417.534 4.080 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2nn[nH]n2)cc1 1772621497 FYVFQOXACSEFJJ-UHFFFAOYSA-N 418.497 4.267 30 1 HIEF CCOC(=O)c1cn(Cc2ccc(C#N)cc2)c2cc(C(F)(F)F)ccc2c1=O 96934444 KWMHJBRGORQOTB-UHFFFAOYSA-N 400.356 4.117 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2cccc(OC)c12 101659044 KBTGSUGOPOLDRS-GRSHGNNSSA-N 415.392 4.164 30 1 HIEF COc1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)nn1-c1ccccc1F 587155262 CIQHTXMKXKMUTM-UHFFFAOYSA-N 412.222 4.197 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)Oc2ccc(Cl)cc2)N1 587700211 SEGNAOATXKGEOJ-KTTLUUMZSA-N 412.686 4.463 30 1 HIEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c(F)c2n1C 587896437 UEXMSDSUCMYNNV-UHFFFAOYSA-N 422.262 4.177 30 1 HIEF C=CCN(CC=C)C(=O)c1c(CC)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C 49052009 NXHYFAFXWDCBGM-UHFFFAOYSA-N 406.530 4.253 30 1 HIEF N#Cc1ccc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)o1 146932725 ZVTWJFAFLVXANJ-UHFFFAOYSA-N 405.498 4.236 30 1 HIEF CCCCC#C[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 169360316 KDVYPFHVMGVZMR-GWOPQMJZSA-N 412.570 4.466 30 1 HIEF CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O 169997208 QLWLWJVOROKYAO-UHFFFAOYSA-N 423.589 4.103 30 1 HIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356773859 KQXOWDWSNPMPCQ-XWIGSWDLSA-N 400.651 4.464 30 1 HIEF CC(C)=CC(=O)O[C@@]12C=C[C@@](C)(O1)[C@H](O)C[C@@H]1C(C)=CC(=O)[C@@H](C(C)C)[C@H]1C=C2C 2356792712 KBWWWLPFKYNUAB-AQGSDFNDSA-N 414.542 4.282 30 1 HIEF C=CCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358405 OUOYKLAFNZPFND-JOCHJYFZSA-N 409.482 4.233 30 1 HIEF C=C1[C@H]2C[C@@]3(C[C@H](OC(C)=O)[C@@H]4C(C)(C)CCC[C@@]4(C)C3=CC2=O)[C@@H]1OC(C)=O 40957287 STKAPMLMWWTKPK-FBCMHIKGSA-N 400.515 4.158 30 1 HIEF biogenic Cc1c(CN2CCCc3ccccc32)nc(SCc2ccc(C#N)cc2)[nH]c1=O 72178015 RLQODUSMHYANEE-UHFFFAOYSA-N 402.523 4.195 30 1 HIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N[C@@H]3CCN(Cc4ccccc4)C3)cn2)c1 72183955 HTSIKQQCGJOALH-JOCHJYFZSA-N 416.525 4.491 30 1 HIEF O=C(CCCCCCNC(=O)c1ccc(Nc2nc3ccccc3s2)cc1)NO 118350595 GRQGNFGCTZCHKT-UHFFFAOYSA-N 412.515 4.226 30 1 HIEF C/C=C(\C)C(=O)[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 255257864 PBGZWRBVJMWXBT-CZYSGTNMSA-N 418.618 4.119 30 1 HIEF COC(=O)c1ccc(Cn2nc(C)c(C#Cc3cc(Cl)ccc3OC)c2C)cc1 587902746 ORKXARCYFQCACK-UHFFFAOYSA-N 408.885 4.397 30 1 HIEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)[C@]45O[C@@H]4C[C@H](c4ccoc4)[C@@]5(C)C[C@@H]4O[C@@]431)OC2 2356410878 DKRNHKHLCBAACU-PXPQUUNRSA-N 420.505 4.154 30 1 HIEF CO/N=C\c1ccc(C(=O)N2[C@H](C(=O)OC)CC[C@H](C)[C@H]2c2ccc(C)cc2)cc1 7998381 OZSVQEHRFCDQKU-YIRLKUEWSA-N 408.498 4.130 30 1 HIEF CC[C@@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215608 BYXAGCCQDSIWHH-QLQZKJFASA-N 406.611 4.139 30 1 HIEF CCOc1ccccc1/N=C(\O)CCS(=O)(=O)c1ccc(Br)s1 34858416 ZORNHVUCUUEKIS-UHFFFAOYSA-N 418.334 4.361 30 1 HIEF Cc1cccc(-c2nc(CNc3ccc(C#N)cc3)[nH]c2C2=CC=C3OCO[C@@H]3C2)n1 45246042 CHHLXDAXXUDTQX-OAQYLSRUSA-N 411.465 4.308 30 1 HIEF CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2cccc(C)c12 653816427 PBXRWNZBEYCKQK-MDZDMXLPSA-N 423.465 4.346 30 1 HIEF Brc1nccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586909171 FMWIZINPPFYJNT-QGZVFWFLSA-N 406.324 4.370 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N1CCCCC1=O 587879258 NIXIGENCTALFAO-UHFFFAOYSA-N 415.320 4.221 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(CO)cc(O)c1OS(=O)(=O)O 14710088 ARPGKQOQOJVVIJ-PYYHNFOQSA-N 424.559 4.407 30 1 HIEF biogenic CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587728800 BJVFYTBJWKJZBD-RGIROJJOSA-N 411.315 4.067 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC[C@@H]2CCCO2)cc1 587885900 GLFOUEVAOAKTKP-FQEVSTJZSA-N 418.320 4.262 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N=C(c1ccccc1)NS2(=O)=O 587918775 INUAZZLGISMYAC-UHFFFAOYSA-N 422.893 4.119 30 1 HIEF CCC/N=C1\S/C(=C\c2ccc(C(=O)OCCO)cc2)C(=O)N1c1ccccc1C 1857652575 WNQDSLDQTBEEOC-MONBMGCGSA-N 424.522 4.031 30 1 HIEF C=C(C)CC1=C(O[C@@H](C)C(=O)O)C=C[C]2C1=C1C=CNc3c1n2c(=O)c1ccccc31 2356831722 CVOXDDCAMNYDLP-AWEZNQCLSA-N 413.453 4.368 30 1 HIEF C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)N3CCCCC3)cc2)CC1 28760657 ITGWIHHUSDZULY-RUZDIDTESA-N 403.570 4.206 30 1 HIEF N#Cc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878442 DGFICJUJOFGIAM-UHFFFAOYSA-N 422.109 4.338 30 1 HIEF COc1cc2c(Nc3cccc(C#N)c3)ncnc2cc1OCCCN1CCCC1 1857745326 MEMGCWKXQCAJLG-UHFFFAOYSA-N 403.486 4.118 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055606 GLPFMFXZMKHJLV-FUHWJXTLSA-N 406.244 4.254 30 1 HIEF C(#Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)CCN1CCCCC1 45317591 KJUYUPFAJWJDHB-UHFFFAOYSA-N 401.598 4.232 30 1 HIEF C=C[C@](C)(C[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 253651969 SXAJAPVZHLKXDP-JSRBNTPPSA-N 416.514 4.486 30 1 HIEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(C)=O)c1c(F)c(F)c(F)c(F)c1F 299865265 TVNLADZAUOPHRI-IBGZPJMESA-N 400.299 4.434 30 1 HIEF Cc1noc(-c2ccccc2CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587875310 RJIAUGXVBVKHRI-UHFFFAOYSA-N 414.292 4.257 30 1 HIEF COc1cc(C[C@@H](O)c2ccc(-c3ccccc3C#N)cc2)c([N+](=O)[O-])cc1OC 653714272 MTONCQBOIOPKHJ-OAQYLSRUSA-N 404.422 4.427 30 1 HIEF COc1ccc2c(c1OC)[C@]1(/C(=C(/N)C(C)(C)C)C(=O)c3ccccc31)N(C)[C@H](C)C2 962640874 RZEIIDWKXPRPDD-QMJGIWEWSA-N 420.553 4.279 30 1 HIEF CCN(CC)CCC/N=C\c1c(O)n(-c2c(C)cccc2C)c(=O)c2ccccc12 1779698561 WJLRPAMLKOZWPE-ONUIUJJFSA-N 405.542 4.464 30 1 HIEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccc(N)cc2)CC1)c1ccccc1 22927321 CZVIXXVZGVWXLF-SANMLTNESA-N 420.601 4.163 30 1 HIEF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCC(C#N)CC4)ccc32)cc1 28818052 DTYOTXLNOUBXKR-AREMUKBSSA-N 419.569 4.277 30 1 HIEF C#CCOc1ccc(CCNC(=O)[C@@H](OCCC)c2ccc(Cl)cc2)cc1OC 43064651 LEMKBSHFCDADLE-QFIPXVFZSA-N 415.917 4.187 30 1 HIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(C(C)C)CC2)cc1C 72185553 YVORQVHBFRIZNG-FLFQWRMESA-N 414.575 4.374 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc3c(c2)OCO3)N1 587729201 BVHREVOHYVVMAG-NSPYISDASA-N 403.251 4.008 30 1 HIEF [N-]=[N+]=NC[C@@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882014 JOHYNNSXDGLHDA-GOSISDBHSA-N 403.269 4.048 30 1 HIEF Cc1ccnc([C@]2(c3ccc(C#N)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962728329 DTLKNFJVVVWAGO-NZQKXSOJSA-N 421.422 4.199 30 1 HIEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccc(Cl)cc4N3C2=S)cc1C(F)(F)F 1772622338 SQHYRTFZBOUAAO-HNNXBMFYSA-N 407.804 4.293 30 1 HIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)SCCNC(C)=O)[C@H]1C[C@H]3O 2356503811 TYSIZTKCMZPPFU-KQWKSFQDSA-N 419.631 4.322 30 1 HIEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(C)c(O)c4oc13)C[C@H](C(C)(C)O)O2 2356666461 YVHTYCWCTDVZJB-CQSZACIVSA-N 410.466 4.204 30 1 HIEF COC(=O)[C@@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356685784 FNQSYMDQYWWANP-LWSOBGJWSA-N 400.559 4.471 30 1 HIEF CCOc1ccc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587355583 YPRYPMGHZNDPRE-UPVQGACJSA-N 406.409 4.383 30 1 HIEF N[C@@H](c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(F)(F)F 587892741 LYTQUJONNRGNPI-SFHVURJKSA-N 415.242 4.266 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C(=O)C(F)(F)F)nn2)c(C)c1 587912890 QOCBADILNTXLJL-UHFFFAOYSA-N 419.790 4.383 30 1 HIEF CC(C)n1cc(C(=O)c2cc(NC(=O)Cc3ccc(C#N)cc3)ccn2)c2cnccc21 1772590085 MBNRQYPISQRBMW-UHFFFAOYSA-N 423.476 4.296 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@H](C2=CN[C@H](N)C=C2)CC1 2356837365 LJOPNBKOKKKMKL-CPJSRVTESA-N 424.541 4.098 30 1 HIEF C[C@@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1cccc2ccccc12 82065357 WMHMFUHKCVYKDN-FDDCHVKYSA-N 415.493 4.268 30 1 HIEF Cc1ccccc1/N=C1\C=C(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O 101953518 GCDWZESOCBFYFS-YYDJUVGSSA-N 420.465 4.423 30 1 HIEF CCCCOc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879930 LEBOBHGKZLCDSB-UHFFFAOYSA-N 405.325 4.465 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)C[C@H]1OC(C)=O 2356541907 ZLPUSFMBNGFJFT-JEBQKTDQSA-N 404.503 4.052 30 1 HIEF CC/C(=N\OCC(F)(F)F)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977046 XTBZIHRNISKGJP-AWQFTUOYSA-N 412.739 4.295 30 1 HIEF CC(=O)C1=CCn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O 42989957 NYZNNKMKRXQWHA-UHFFFAOYSA-N 419.440 4.315 30 1 HIEF CCOC(=O)/C=C\c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879657 YUDHXESSYKMCFD-BENRWUELSA-N 416.304 4.280 30 1 HIEF CC(C)C[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895961 GQUZHUFMKZGJDB-HHHXNRCGSA-N 422.377 4.467 30 1 HIEF CN(C)/C=C/C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897770 TWIFGTSVSAVHQH-PKNBQFBNSA-N 421.349 4.023 30 1 HIEF CN1C(=O)C[C@H]2CN[C@@H](c3ccc(N(C)c4ccc(C#N)cc4)cc3)c3cccc1c32 963035184 WLBSRRGXDHXQCZ-SIBVEZHUSA-N 408.505 4.469 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@@H]3CC[C@@]21C 40810476 MYXJVSPEMIHFKQ-PJUZRZTLSA-N 413.606 4.084 30 1 HIEF CCN(Cc1ccccc1)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(C#N)cc1 82158990 GGTQUNOPPIUMRX-UHFFFAOYSA-N 411.509 4.499 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(C)s1 104113635 RYMFTRNMOHVBFR-SUMYHPRJSA-N 417.527 4.461 30 1 HIEF C=C[C@@](C)(C[C@@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 169299206 SXAJAPVZHLKXDP-WMIMKTLMSA-N 416.514 4.486 30 1 HIEF Cc1ccc(-n2cnnc2SCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1Cl 586967886 HLOWGBCLJJGVAX-UHFFFAOYSA-N 405.874 4.141 30 1 HIEF N#CC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576960 QHSHUWNSIHCLLB-DENIHFKCSA-N 402.362 4.071 30 1 HIEF Cc1cc(CCC(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878460 FRWBIKZTMFRYJG-UHFFFAOYSA-N 404.293 4.029 30 1 HIEF CC(C)c1nn(C)c2c1[C@@](CC#N)(c1c[nH]c3ccc(Br)cc13)NCC2 962905362 DJSINRCAQQBDEH-HXUWFJFHSA-N 412.335 4.090 30 1 HIEF COc1cccc(-c2ccc(-c3ccc4cc(C)ccc4c3)n2CC(=O)N=C(N)N)c1 29039766 BJKCHOTUYABZHX-UHFFFAOYSA-N 412.493 4.092 30 1 HIEF COCCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82158902 VGMXKSCSUHPNRB-UHFFFAOYSA-N 423.561 4.218 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c([N+]3=CC4=CC=NC4=C3)c2CC1 85596501 XFYJPIIUVIZCHO-UHFFFAOYSA-O 419.501 4.420 30 1 HIEF biogenic,in-vitro COc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587566656 ABQUDZAZCYDLPX-ZJSXRUAMSA-N 417.417 4.180 30 1 HIEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2O 2356682091 MUFPONHNLINTSX-RQVBIRKUSA-N 402.531 4.116 30 1 HIEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)[C@H](O)C[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O 2356872131 YPDXINJZFUJWNH-HUUMMWPTSA-N 420.546 4.027 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1 113410614 CZAJWWLBISVCTD-OAQYLSRUSA-N 424.544 4.426 30 1 HIEF O=C(/C=C/c1ccc(CNCCc2c(-c3ccccn3)[nH]c3ccccc23)cc1)NO 72113743 ZGMGPVWCRBYHRT-OUKQBFOZSA-N 412.493 4.081 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@@H]3CCC[C@@H](N)C3)c(C#N)c3ccnn23)cc1 45254351 FZNORGDYUIEFDQ-SJLPKXTDSA-N 404.518 4.339 30 1 HIEF O=[N+]([O-])c1cccc(/C=N/c2nnc3c4ccccc4[nH]c(=Nc4ccccc4)n23)c1 1911576159 UIGNYUYIVJQOGY-OEAKJJBVSA-N 409.409 4.102 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3)cc1 95877917 IJWNTZYUIIICBB-RWUBSVTLSA-N 423.516 4.144 30 1 HIEF Cc1c(/N=C(\O)C(Cl)(C(F)(F)F)C(F)(F)F)c(=O)n(-c2ccccc2)n1C 68574247 YKZDPLQOPLVHST-UHFFFAOYSA-N 415.721 4.175 30 1 HIEF biogenic CC(=O)C(=NNc1ccccc1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587746918 IXHFEZGIFSSUSL-YUNKPMOVSA-N 418.310 4.395 30 1 HIEF CCCCOC1=C(OCCCC)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587486176 YMVUYTZJYIXACB-HSZRJFAPSA-N 402.487 4.476 30 1 HIEF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc(C#N)c(C#N)cc3[nH]1)N2 587032619 UXSUDZZBDLWBTN-FSKGUYTJSA-N 420.523 4.433 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C(=O)O)c(Br)c1C 587899814 JKJOIIPZTZACJY-UHFFFAOYSA-N 424.634 4.426 30 1 HIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)/C=C\[C@@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169358064 XHYWPKBCOYBKDD-BVJCRSRGSA-N 420.546 4.271 30 1 HIEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95897996 DWFLGULYSFVFLO-KMDXXIMOSA-N 417.484 4.252 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1O 587891528 JBTIMGIVNKWSHD-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF COc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1 1857643756 JQMQOBIAJIFCPR-IZZDOVSWSA-N 418.474 4.178 30 1 HIEF O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21 169333491 WKLKDFIRBHFUJM-UHFFFAOYSA-N 423.877 4.109 30 1 HIEF C=C1[C@@H](O)C[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H](C[C@@H](C)C(=O)CC[C@@]3(C)OC(=O)CCC)[C@@H]12 238768492 SGEDTTDYIVCASL-QKCVBKTOSA-N 406.563 4.070 30 1 HIEF CC1=C[C@H](c2ccccc2)N2NC(=NC(=O)c3ccc(Oc4ccccc4)cc3)NC2=N1 473128050 YECLXAABCGTJIF-JOCHJYFZSA-N 423.476 4.400 30 1 HIEF N#Cc1cc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2cc1C#N 587154132 JWAUONDGPOXHNO-UHFFFAOYSA-N 411.396 4.130 30 1 HIEF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(Cl)nc(C#N)c4[nH]3)c2)c1 587231954 JADMLXFDGOWANJ-UHFFFAOYSA-N 401.857 4.100 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1[N+](=O)[O-] 587261722 HEJMDCALWLOBPD-UHFFFAOYSA-N 415.405 4.199 30 1 HIEF C/C(=C\[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21)NCC#N 587758443 XEUBNQRGMSCBDC-ATLFGEAPSA-N 414.322 4.383 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc2ccc(Cl)cc2c1=O 587891221 UCOBXXRNXMAPOC-UHFFFAOYSA-N 420.679 4.464 30 1 HIEF O=Cc1ccc(OC(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587891589 BGGYWNYJZDQYGY-UHFFFAOYSA-N 412.219 4.118 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1 587918954 CLKNUYWMLDBVJQ-UHFFFAOYSA-N 403.931 4.359 30 1 HIEF COc1cccc(N/C=C2/C(=O)CC(C)(C)C[C@]23NCCc2c(C(=O)O)cccc23)c1 963129506 GAGIBJCSFIFHNO-GLISRPLSSA-N 420.509 4.120 30 1 HIEF CCCCCCCCCCCCCC(=O)n1nc(Br)c(O)nc1=O 1857587485 GDNSPGUHPMOFBC-UHFFFAOYSA-N 402.333 4.448 30 1 HIEF CCOC1=CC(=C2C=C(OC)c3c(O)cc(C)cc3C2=O)C(=O)c2cc(C)cc(O)c21 2356677511 SBTFMDPVZCIUNK-UHFFFAOYSA-N 418.445 4.469 30 1 HIEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(O)c(OC)c4)c(OC)c(=O)c3c2OC)O1 14827731 BXRQRJLYPSAKLP-HNNXBMFYSA-N 410.422 4.071 30 1 HIEF biogenic C[C@H](/N=C(\O)C1(N2Cc3ccc(Nc4ccncc4)nc3C2=O)CC1)c1ccccc1 82083755 FASLRGBIPASVFP-INIZCTEOSA-N 413.481 4.426 30 1 HIEF OC[C@@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@H]2[C@@H]1CCN2Cc1nccs1 95877806 MQXKQKLGISQFJT-WNOPAQSVSA-N 419.525 4.032 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)/C=C\[C@@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 195279930 XHYWPKBCOYBKDD-RWULOXEZSA-N 420.546 4.271 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587261794 JAXAKBLKGRSGDE-UHFFFAOYSA-N 411.723 4.292 30 1 HIEF CCCc1c(O)ccc2c1O[C@H](c1cnc(C#N)c(NC(=O)C(C)(C)C)c1)CC2=O 587471847 VMXBASIKJFNVCQ-FQEVSTJZSA-N 407.470 4.302 30 1 HIEF CC(C)n1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896047 MXLYMGWALXDPBE-UHFFFAOYSA-N 419.287 4.169 30 1 HIEF CC(C)=CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C 2356787718 BPXJHZMYKNNZBD-CAIAGHCRSA-N 418.618 4.216 30 1 HIEF O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cc(F)c(O)c(F)c1 29133265 HVWRJWLBELGFOQ-UHFFFAOYSA-N 402.400 4.023 30 1 HIEF COc1ccc(OCC#N)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587570186 IJTZYECFJJXHCG-REWPJTCUSA-N 403.390 4.006 30 1 HIEF COC(=O)/C=C\c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894129 ANNLKSPWJKSJSV-TWGQIWQCSA-N 420.267 4.029 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1 587904544 PGOLVJRYXROJDH-LJQANCHMSA-N 415.873 4.399 30 1 HIEF C=CCc1c(O)ccc2c1[C@]1(CC2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707152 OLVBUWRHBYGHFR-DYESRHJHSA-N 421.390 4.067 30 1 HIEF CCN(CC)c1c(C(=O)/C=C/c2ccc(F)cc2)c(-c2ccccc2)nn(C)c1=O 17196789 IRIIFCWHPQYNNV-DTQAZKPQSA-N 405.473 4.329 30 1 HIEF CC(C)C[C@H](C(=O)NC1(C#N)CC1)c1cccc(-c2ccc(N3CCNCC3)cc2)c1 27204063 NFPGSXXWQGSUON-DEOSSOPVSA-N 416.569 4.065 30 1 HIEF COC(=O)[C@@H]1CCCC[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28347357 JMJNMHIWCLYGCL-VQTJNVASSA-N 420.513 4.301 30 1 HIEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C)c4)cc3)c(=O)oc12 95560320 GQJQZYCUQODVAR-MDZDMXLPSA-N 412.465 4.342 30 1 HIEF O=C(c1ccccc1)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273641 ZQCVCGYWPNFEAH-OAHLLOKOSA-N 404.186 4.134 30 1 HIEF COC(=O)c1ccc(OCCCCCCCCCCCOS(C)(=O)=O)cc1 169340428 UOZSSMSYHAXZHX-UHFFFAOYSA-N 400.537 4.339 30 1 HIEF CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c4ccc(Br)cc34)c(C#N)c2c1 587648562 BGHXUNMPQYVOCW-UHFFFAOYSA-N 414.284 4.354 30 1 HIEF COC(=O)C[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884552 MMMSKCKFPVIMIH-OAHLLOKOSA-N 418.320 4.370 30 1 HIEF C=C1c2c(c(O)c(C)c3ncsc23)O[C@@H](C(C)(C)O)C[C@H]1OC(=O)C(C)=CC 2356767328 AONAZOLOPHLZDH-ZIAGYGMSSA-N 403.500 4.124 30 1 HIEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1c1cccc(C#N)c1 13817317 IQKZVBUFHZABIL-XMMPIXPASA-N 404.466 4.126 30 3 HIEF N#Cc1c(O)nc(Sc2nc3ccccc3nc2Cl)nc1-c1ccc(O)cc1 66100448 UGQYIVLMDSQGLL-UHFFFAOYSA-N 407.842 4.174 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@@H](C2=CN[C](N)C=C2)CC1 2356826481 HXPDOYNMDRSCCU-HXUWFJFHSA-N 423.533 4.262 30 1 HIEF CCCCCCCCCCCCCC[C@@H](C(=O)O)[C@](O)(CC(=O)OC)C(=O)O 8681373 HMJJWFFZRCLIDN-LAUBAEHRSA-N 402.528 4.157 30 1 HIEF biogenic C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 14719651 JQICHFPFNAEVIG-XXHMAFKTSA-N 422.477 4.298 30 1 HIEF biogenic CCOC(=O)C1=C(C(F)(F)F)N=C(C)/C(=C(/O)OCC)[C@H]1C#Cc1ccccc1 26577264 XIYLDRCFTRPPIE-ZBQKJFDRSA-N 407.388 4.314 30 1 HIEF COc1cc2cc(-c3cccc(C(C)(C)C)c3)nc(CCN=C(N)N)c2cc1OC 95558533 ITGOTEQMXOVPOC-UHFFFAOYSA-N 406.530 4.032 30 1 HIEF COc1cc(/C=C/C(=O)c2c(OC)cc(OC)c(Br)c2O)cc(OC)c1 103201776 DZYXJXRKNQRWEO-AATRIKPKSA-N 423.259 4.085 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1I 587918094 ZZZXHTFYWMXUGG-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)F)n[nH]c1C(F)F 587891921 IBKIIMWZAMTUMD-UHFFFAOYSA-N 408.182 4.302 30 1 HIEF CNC(=O)COc1ccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963188668 KOXIOIMBFGHSQV-RSXGOPAZSA-N 411.505 4.024 30 1 HIEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc(OC)cc1 13816981 REEXVPIVQWLERM-VWLOTQADSA-N 423.509 4.259 30 3 HIEF COc1ccc(C(=O)Oc2ccc(-c3ccc(/C(C)=N/NC(N)=S)cc3)cc2)cc1 1857631715 JULWKOOIJLZNIN-MFKUBSTISA-N 419.506 4.139 30 1 HIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@H]2CO)n1 95897980 DZJDVGNJBTYQHI-ZLNRFVROSA-N 417.509 4.101 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)c(F)cc2[nH]1 587089001 HPFJFEZJOSMBRQ-UHFFFAOYSA-N 414.611 4.438 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587118953 SJXKVWXYSDBFFT-UHFFFAOYSA-N 418.604 4.308 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)nnc1Br 587912941 BSTLSFCXEXYURC-UHFFFAOYSA-N 402.473 4.063 30 1 HIEF C=C(C)Cn1c(SCC(=O)c2ccccn2)nc2sc3c(c2c1=O)CCCC3 653733777 QUTFUPVZZZWVQW-UHFFFAOYSA-N 411.552 4.283 30 1 HIEF COCCSCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 653741210 PVKSEIZNUFXSSR-LKNRODPVSA-N 421.562 4.335 30 1 HIEF Cc1c(N/C=C2\C=C(Br)C=C(Br)C2=O)cccc1C(=O)O 104005124 FEWBBPCEPCJDGY-VQHVLOKHSA-N 413.065 4.129 30 3 HIEF CCOc1ccc(Nc2c(C)c(N[C@@H]3CCC[C@H](N)C3)c(C#N)c3ccnn23)cc1 45254347 FZNORGDYUIEFDQ-FUHWJXTLSA-N 404.518 4.339 30 1 HIEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccccn3)cc2C#N)cc1Cl 473194465 ISQDEJPCRINKBC-UHFFFAOYSA-N 410.842 4.071 30 1 HIEF N#Cc1nc(Cl)cc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c12 587258844 URNHNRUBDRWFFQ-HNNXBMFYSA-N 404.861 4.055 30 1 HIEF Cc1nc(Cl)c(C#N)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552347 QNFUKWRGDBGYGO-PGRDOPGGSA-N 406.825 4.498 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587749426 XXYQYWGMPXBEPO-ADLMAVQZSA-N 404.239 4.188 30 1 HIEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCCC1 587877610 COLQBAGHRAAQMK-UHFFFAOYSA-N 412.320 4.176 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1C(=O)O 587917254 FQXIQZXTVSJWAK-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@H]1C2 653895440 LOZAOFDCUDUZNL-AWEZNQCLSA-N 421.859 4.356 30 1 HIEF COc1ccc2c(c1)NC(=O)CN2c1nc(Nc2ccc(C#N)cc2)nc2ccccc12 1772615622 OSVRQNNOAXWHNF-UHFFFAOYSA-N 422.448 4.344 30 1 HIEF Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1 1857591834 UGOPOWWFKPDZBW-HSZRJFAPSA-N 410.473 4.098 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccc(OC)c1)=CCC[C@@]1(C)O[C@@H]21 1857598345 OYMWQBUEHWVJCY-LPSVGTSPSA-N 424.493 4.007 30 1 HIEF N#Cc1nn[nH]c1-c1ccnc(-c2cn(CCc3cccc(Cl)c3Cl)cn2)c1 1857652508 AOVXRFDIOGMUSA-UHFFFAOYSA-N 410.268 4.151 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C[C@@H]2C(C)=CC(=O)[C@@H](C(C)C)[C@H]2C=C(C)[C@@]2(O)C=C[C@@]1(C)O2 2356475978 XGCVFFUGHHOOJA-NDICAPGMSA-N 414.542 4.282 30 1 HIEF C[C@@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)N2CCCC2)CC(C(F)(F)F)=NN1 28821073 AWOFXBJDIITJEJ-FFGRAEKCSA-N 417.357 4.373 30 1 HIEF N/C(CCN1[C@@H]2CC[C@@H]1CC(OC1c3ccccc3CCc3ccccc31)C2)=N\O 101107227 HNTQDLBTCDZTGV-WOJBJXKFSA-N 405.542 4.023 30 1 HIEF COC[C@H](C)N/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1 72102435 RUYGMZSIUNNIEM-KRWDZBQOSA-N 407.470 4.213 30 1 HIEF CCC#CCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccc(C)cc3)n2)cc1 82069875 YBAALNIQCDUNEG-UHFFFAOYSA-N 402.450 4.150 30 1 HIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@]4(C)COC(=O)CCC(=O)O)[C@H]2CC[C@@H]1C3 238739051 QRCWTENDAKYOOH-STNIPWKCSA-N 404.547 4.334 30 1 HIEF Cc1c(C(=O)O)oc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888068 BWHKQXIPSYQZCW-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc([C@H](N)N=O)cc(Br)c1OC 587901032 XGKBVQYBHWRVFL-QGZVFWFLSA-N 409.667 4.243 30 1 HIEF C[C@@]1(CC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963034268 YVRCGVJBYPPDST-PGRDOPGGSA-N 407.857 4.102 30 1 HIEF CCCCCCCOCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12 1857593884 GJAXQWMETRTSDF-ZQFKLAOWSA-N 403.522 4.307 30 1 HIEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356707375 TZJWRWWJZFZJNC-QEGBBKHESA-N 402.531 4.239 30 1 HIEF CCOC(=O)COc1c(C)cc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1C 27555382 CYKHZBWHVHNSJY-GIJQJNRQSA-N 410.466 4.085 30 1 HIEF C=CCOC(=O)N[C@H](/C(C(=O)OC)=C(/C)NCc1ccccc1)c1cccc(F)c1 102310601 LQEFHSUDUQPMSR-UZLGTAQGSA-N 412.461 4.016 30 1 HIEF COC1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)C=C1C(C)(C)C 587602160 XBJWKAJSHNOFHM-GBXCKJPGSA-N 406.434 4.178 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc3c2OCCO3)N1 587729148 BTSCCDRROMVQEZ-YUNKPMOVSA-N 417.278 4.051 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2CCNCC2)c1 587881867 FNGFMNPOAYKQQN-UHFFFAOYSA-N 401.337 4.171 30 1 HIEF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1 963257427 KBGOKDRCNOGDAY-WNSKOXEYSA-N 413.754 4.057 30 1 HIEF N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@H](c2cccc(Cl)c2)C(F)(F)F)CC1 1857576071 DCAAPPQAAPSMIP-ZWKOTPCHSA-N 421.850 4.317 30 1 HIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)c2sccc2C)c2ccc(Cl)cc12 1857607975 PVBKFPNZJHROAE-WBVHZDCISA-N 401.871 4.116 30 1 HIEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO 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HVSMANGMDQFHLH-UHFFFAOYSA-N 404.418 4.079 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(O)CC2)ccc2[nH]ccc12 45353481 KRSQMQFKFCQXKG-DUXPYHPUSA-N 401.514 4.347 30 1 HIEF Cc1nn(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccccc1C(=O)O 104690921 IKNYSRIXZPZKPS-KEBDBYFISA-N 400.232 4.098 30 1 HIEF COc1cc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)cc(OC)c1 299819267 BLPKMTUEDJHDMO-UCQKPKSFSA-N 409.482 4.185 30 1 HIEF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586916754 ODMQRJNEAVUCCA-XOBRGWDASA-N 410.271 4.413 30 1 HIEF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587038072 CNVDKQXLUNSAEV-UHFFFAOYSA-N 410.381 4.319 30 1 HIEF CCCNC(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC 587902424 UEXYKZXGBHYCEJ-UHFFFAOYSA-N 400.862 4.067 30 1 HIEF O=C(C[C@@]1(C(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21)C(F)F 962963303 XRDWKZHUMDHRLU-QGZVFWFLSA-N 413.333 4.042 30 1 HIEF N#Cc1ccc(OCCN2CCCC2)cc1CN1CCN(c2ccc(Cl)cc2)CC1 1911579646 SUUPFSCHSPHSEI-UHFFFAOYSA-N 424.976 4.008 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C(=O)C1=C2Oc2cc(O)c(C)c3c2[C@@H]1O[C@@H](C)[C@H]3C 2356455576 YWUROUQKOJZPEJ-QQNZQKNHSA-N 412.482 4.207 30 1 HIEF CC(=CCC1=C(O)C(=O)C(C)=C(Cl)C1=O)[C@H](O)C[C@@]1(C)[C@H](C)C(=O)CC[C@H]1C 2356862833 UNTSAWNEBXNIPI-QOKYILGYSA-N 408.922 4.192 30 1 HIEF N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc21 4238966 GMXBNKUBRULTLY-UHFFFAOYSA-N 403.829 4.213 30 1 HIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(SC[C@@H](O)CO)C1=O 43574815 ITMBPSNTPXYLHF-GZIJKVAWSA-N 418.599 4.224 30 1 HIEF N/C(=N\C(=O)/C=C/c1ccccc1)N/N=C(\c1ccccc1)c1ccc(Cl)cc1 49036325 MSNKBEMAPWTNNO-FCOVXDGGSA-N 402.885 4.237 30 1 HIEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)c1ccc2[nH]ccc2c1 95580206 FCIKVNFKDPDRCN-FQEVSTJZSA-N 412.371 4.372 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(C(=O)OC)cc1 103541256 QPWHHHXWSYYWMU-WDWWVRLLSA-N 411.454 4.007 30 1 HIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104072466 WWUBNJNZERGMBI-LOKSUBMMSA-N 415.486 4.474 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@H]3CC[C@@]21C 169365001 MYXJVSPEMIHFKQ-ZQOIHMBJSA-N 413.606 4.084 30 1 HIEF COc1ccc(Cl)c(-c2ccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)cc2F)c1 587143438 SNESFNUVZAUYPR-UHFFFAOYSA-N 404.792 4.231 30 1 HIEF C[N@@+]1(CC2CC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772598850 IWWYNEIRXWJYJR-VWLOTQADSA-O 419.958 4.260 30 1 HIEF Cc1ccccc1/N=C(\O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 34860324 RUWBSQZIHWKXOO-GOSISDBHSA-N 400.525 4.234 30 1 HIEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2Cl)cc1F 473224153 KTDCLNORTURMDZ-UHFFFAOYSA-N 421.812 4.478 30 1 HIEF CCc1nc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)no1 587878870 BIODTQLVVMGPMH-UHFFFAOYSA-N 414.292 4.316 30 1 HIEF CCCNc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880045 OSXKKUOMPBSIMR-UHFFFAOYSA-N 420.296 4.434 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CCc2ccccc2)c1 587885772 TUJLPFQTLJFRII-UHFFFAOYSA-N 412.320 4.143 30 1 HIEF CCCN1[C@H](C)Cc2ccccc2[C@]12C(C)=C1C(=CO[C@H](C)[C@H]1C)C(=O)[C@@H]2C(=O)O 963243921 UHXDIWVWKNRJOW-DBQSPEBESA-N 409.526 4.077 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)C=C(C)CC[C@@H]12 2356668850 DLHXLPYBWGMTLH-BXXSPATCSA-N 416.514 4.361 30 1 HIEF CCCCCCCCCC(=O)C[C@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@@]1(C)O 2356722217 AJKGLEOTKABQHD-CVDCTZTESA-N 404.503 4.235 30 1 HIEF CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC3=CCCCC3)nn2)O1 40933365 FSTPISWTEKOUNS-PJIZGREPSA-N 412.578 4.133 30 1 HIEF COc1cc(OC)cc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)c1 49803462 ISGUHHCRINKLNY-JSIDKUHLSA-N 404.846 4.445 30 1 HIEF COc1cc(-c2nc3ccc(/N=C(\O)c4ccccc4)cn3n2)cc(OC)c1OC 82081633 MTDLHVGWVCNCTR-UHFFFAOYSA-N 404.426 4.058 30 1 HIEF CCOC(=O)C1=C(C)OC(=N)[C@H](C#N)[C@@H]1c1cc2ccccc2nc1N1CCCCC1 169687870 FYLDDOQTNIFHKX-NQIIRXRSSA-N 418.497 4.293 30 1 HIEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OCC#N)c1 587572395 OVUAPHARXCHIRV-NFBKMPQASA-N 403.390 4.006 30 1 HIEF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CC#N)cc21 1857612003 PKHPSQBYIUZMEJ-UHFFFAOYSA-N 410.477 4.193 30 1 HIEF CCN(CC)CC#CCCC1([C@@]2(O)CCOc3ccccc32)SCCCS1 13821787 KCYZISQHHKUERS-OAQYLSRUSA-N 405.629 4.349 30 1 HIEF C=CCc1ccc2c(c1)[C@@]1(CC=C)[C@H](CC(=O)[C@@]3(O)c4cc(CC=C)ccc4O[C@@H]13)O2 138382770 MAOGXKAZNMBEKN-FWEHEUNISA-N 414.501 4.340 30 1 HIEF N#CC1(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCCC1 224807096 JYTQOOCHTOXWRU-UHFFFAOYSA-N 422.485 4.142 30 1 HIEF CC(C)(C)OC(=O)NC1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CCC(O)CC1 587236993 JNWFGDFZDQLAMH-UHFFFAOYSA-N 424.423 4.108 30 1 HIEF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953871 VRHZDXLAMOGWTB-UHFFFAOYSA-N 407.882 4.417 30 1 HIEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1cc(C#N)ccn1 961778092 PQZHIVIYBZQUFR-XMMPIXPASA-N 404.514 4.368 30 1 HIEF O=C1N/C(=N\c2nnc(-c3ccc(F)cc3)s2)S/C1=C\c1cccc(F)c1 96932925 SYOSSWRBGRYRRH-ZROIWOOFSA-N 400.435 4.375 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N[C@H]3CCc4ccccc43)nc2)cc1 113414045 JYIIURUARNQDQQ-CJAUYULYSA-N 410.521 4.043 30 1 HIEF N#C[C@@H](Cc1cc2cc(-c3ccccc3)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 169708964 XHIHMNRULDIWFR-CLWLKPMESA-N 401.535 4.260 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(=O)O[C@H]4c4ccoc4)C3=CC(=O)C[C@@H]12 238782758 HFMODWQJWPKJOG-XVAXKUICSA-N 424.493 4.323 30 1 HIEF N#Cc1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1C#N 586985728 QSFFZNBHKZUOJA-LJQANCHMSA-N 406.287 4.254 30 1 HIEF N#Cc1nc(Cl)cc2nc(/C=C/c3cccc(I)c3)[nH]c12 587184139 OECGURMYVZSPJH-SNAWJCMRSA-N 406.614 4.258 30 1 HIEF N#Cc1ccc2c(C(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)coc2c1 587278555 QNMHRYFHOLSKLT-UHFFFAOYSA-N 400.360 4.213 30 1 HIEF O=C1C=CC2(C=C1)OC[C@H](Cc1cccc(Br)c1)C(=O)N2c1ccccc1 1857609482 VARRMJXJNBIIQP-KRWDZBQOSA-N 424.294 4.063 30 1 HIEF COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C1=O 1857618000 DSLQLMXSJXHERV-UHFFFAOYSA-N 405.281 4.361 30 1 HIEF N#Cc1nc(NCc2cccc(-c3ccccc3Cl)c2)c2ncn(CCCO)c2n1 45245519 XYAHYQSBQKSLBR-UHFFFAOYSA-N 418.888 4.013 30 1 HIEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)[C@@H](O)C[C@@H]23)O1 85593087 LFYREHKMIHWZQF-JLUIZEHKSA-N 400.559 4.122 30 1 HIEF CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2CO)s1 95897959 DMIBQWPMQUMUTI-RJGXRXQPSA-N 417.509 4.101 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(C(=O)O)cc1Cl 587891597 BMCRQJDPWIVTLZ-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C=O)Cc1cc(C(=O)OC)c(O)c(OC)c1O 1772628606 DZEFMOSHABHQAP-YVEHIDPUSA-N 416.514 4.413 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H]1C(=O)C(OC)=C[C@@]1(O)C(=O)OCC 2356826576 HXTVVQQOFAUZGH-ZHMUDHMMSA-N 404.547 4.199 30 1 HIEF Cc1c(C)c(C(=O)OC(C)(C)C)c2c(c1C(=O)OC(C)(C)C)C#CCCC[C@@H](O)C#C2 26188937 JWLNGNKTFOOYFG-GOSISDBHSA-N 424.537 4.462 30 1 HIEF CC(=O)N1C(=O)SC[C@H]1C(=O)/C=C/C[C@H]1CC[C@H](C)/C=C/CC/C(C)=C\C(=O)O1 35933443 FISAKOWYJDPHMO-HTDRHOOTSA-N 419.543 4.210 30 1 HIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccccc3)CC2)cc1 72103697 ARRFOQRYWXIVPO-RWEWTDSWSA-N 402.498 4.449 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587830980 GPPSRKZPETXYCP-PRWKNARSSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc([N+](=O)[O-])cc1Cl 587875227 PMWPOMMFHGQCJY-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF C[N+](C)(C)[C@H]1CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772582685 RHUOJMYBZPNAQC-ZDUSSCGKSA-O 407.947 4.258 30 1 HIEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356655899 PCAPBNLFWALECM-ZYPARBSDSA-N 424.622 4.046 30 1 HIEF CC=CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@@H](C)O)C1=O 2356719805 ISHIUSZGAFLPLK-MMUFTQOYSA-N 413.558 4.014 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(CC)cc1 103949313 OEYOURCNXBLVDM-VRIWMYKFSA-N 411.498 4.265 30 1 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253634225 DRDSSIFDXYDAAO-CZYLBICZSA-N 400.607 4.454 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c2ncccc12 587889194 WQZUVJLRSCXQAA-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C)c1 587914138 ZVFDRXLZPLXVSO-UHFFFAOYSA-N 417.836 4.018 30 1 HIEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 653807431 BPCYQZNZZAQLNP-MRXNPFEDSA-N 410.392 4.444 30 1 HIEF CCc1nn2c(/C=N/NC(=S)Nc3ccc(O)cc3)c(-c3ccccc3)nc2s1 1857542565 MMIKYXQYJDZCDY-CIAFOILYSA-N 422.539 4.046 30 1 HIEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@@]4(Oc5cc(F)cc(F)c5C(=O)C4=C[C@H]31)C2=O 1857565652 DZJDBNACNOAETH-IJWNBLPLSA-N 400.421 4.328 30 1 HIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCOCC3)cc2)n1 1857575057 NYOYRWHDZQWRFQ-UHFFFAOYSA-N 415.497 4.333 30 1 HIEF C=C[C@](C)(CCC=C(C)C)C1=C[C@@](C=COC)([C@@H](O)COC(=O)C(C)=CC)OC1=O 2356593193 ANSQHXGWDXGCGV-ZTCOLXNVSA-N 418.530 4.178 30 1 HIEF O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc(Br)ccc3o1)N2 64621954 XTWKSQYQIHRCBC-UHFFFAOYSA-N 415.291 4.281 30 3 HIEF COc1ccc([C@H]2CC(=O)C(c3ccc(C(N)=O)cc3)=CN2Cc2ccccc2)cc1 199716621 XVCDBKJCLYZNBD-XMMPIXPASA-N 412.489 4.351 30 3 HIEF N#Cc1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1C#N 587026570 LPXMRWADVDPHTH-JHVJFLLYSA-N 415.522 4.443 30 1 HIEF C=CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587340347 SHQABIHZDBTFIB-RCZVLFRGSA-N 415.420 4.318 30 1 HIEF CC1(C)CC(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884588 OIHMVYPRVROKNC-UHFFFAOYSA-N 416.304 4.448 30 1 HIEF C=CCOC(=O)N[C@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1ccc(C)cc1 1857623345 QVOZVGIFQGHYNV-QFIPXVFZSA-N 408.498 4.185 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)C[C@H]4O[C@]432)C1 2356572798 OXIATHILTZZSGH-OWNBGVBUSA-N 414.542 4.192 30 1 HIEF C=C[C@@H](C#CC#C[C@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O 14616338 BAXRFCYMORJODF-ZEQRLZLVSA-N 418.530 4.117 30 1 HIEF biogenic CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C 38152594 XZAIEUSFPGJCSN-UHFFFAOYSA-N 421.475 4.078 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 101329081 QHQPNXIMFOAVED-BVRIQVSOSA-N 412.570 4.321 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)C3CCCC3)cc2)cc1 113410665 STOFYCBEKHDGFK-LJQANCHMSA-N 402.538 4.168 30 1 HIEF N#Cc1ccc(C(=O)NC[C@@H](/C=C/c2ccccc2)OC(=O)c2ccc(C#N)cc2)cc1 1857750611 JGSLFTHKLWTYCB-USXRGHEGSA-N 421.456 4.099 30 1 HIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O 2356349249 AHEXATSOWXDZSD-GCHSBFDLSA-N 402.531 4.239 30 1 HIEF COC(=O)[C@H](CCC#CC=C(Cl)Cl)[C@@H](CCCC#CC=CCl)NC(C)=O 2356716711 VRCCZDSYIXKCQV-IAGOWNOFSA-N 418.748 4.309 30 1 HIEF CCc1ccc(-c2cc(C#C[C@@H](C)N(O)C(C)=O)nn2-c2ccc(OC)cc2)cc1 28106969 XENSRURITZPCDA-QGZVFWFLSA-N 403.482 4.088 30 1 HIEF C=CCN(C[C@H](O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1 28130396 ZQQCUFPDWVXBTP-QFIPXVFZSA-N 403.526 4.289 30 1 HIEF CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccc(C)cc2)cc1 59260273 SDHGLBIWGCIVEB-LTGZKZEYSA-N 412.555 4.440 30 1 HIEF CN(C)CC/N=C(\O)c1cccc(-c2cnc3ccc(-c4ccc(F)cc4)nn23)c1 82082569 JAITZHSDEMVCQA-UHFFFAOYSA-N 403.461 4.069 30 1 HIEF N#Cc1ccc(Cc2cc(C(=O)C(=O)Nc3cccnc3Cl)c3ccccn23)cc1 169323276 IEYCUYXRZUTXCM-UHFFFAOYSA-N 414.852 4.272 30 1 HIEF N#Cc1cc(O)cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587190351 HZGFEAZILHHSGO-UHFFFAOYSA-N 424.869 4.261 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587190510 JMMIFIHDVAYTCO-QMMMGPOBSA-N 424.629 4.228 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 587231028 QJFMSYXLISNUMG-UHFFFAOYSA-N 405.259 4.266 30 1 HIEF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OCC#N)c1 587733051 NHXNADVUMNBYMQ-JEOXALJRSA-N 405.267 4.123 30 1 HIEF COC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)C=C1C(C)(C)C 587812464 QVJUAGOTHQCQNP-PRWKNARSSA-N 408.311 4.403 30 1 HIEF CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=C[C@H](O)C[C@]2(C)O[C@H]12 2356799500 UNFRDAOFXQIOOV-NBTNLBJRSA-N 422.562 4.251 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207555 LRSHZOKZKASEDM-FUHWJXTLSA-N 406.244 4.254 30 1 HIEF C=CC1=C2C=C(C3CC3)N(C3CCCC3)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O 13817707 DAAAHJFVXZGNHS-RUZDIDTESA-N 419.477 4.266 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(Oc2ccccc2)cc1 29039421 DKLJSYJKDHHKFC-UHFFFAOYSA-N 410.477 4.414 30 1 HIEF N#C[C@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)NC1CCCCC1 95798379 VBWJVZDHMIPCPK-ZRBLBEILSA-N 407.489 4.187 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587720100 MNRSWUMSNBVTAQ-WNWIJWBNSA-N 408.202 4.131 30 1 HIEF COC1=CC(=O)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587812701 RKMUZWRFPLDCLT-GIPWTMENSA-N 402.263 4.093 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ncc(C(=O)O)c2C(C)(C)C)nc1 587907928 ILIINFUMAQNLNQ-UHFFFAOYSA-N 409.873 4.325 30 1 HIEF O=C1/C(=C/Nc2ccccc2F)[C@]2(NCCc3nc4ccccn4c32)c2ccccc21 962981903 HETHINHXFXLPRH-WMFZAQHTSA-N 410.452 4.055 30 1 HIEF CO[C@]1(C(C)=NO)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356733216 FRVKEWVTLSYVMG-JBLBLQQTSA-N 419.562 4.087 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)OC3=C(C[C@]21C)C(=O)O[C@@]3(CC(=O)OC)OC 14954229 YMROJCIRMXQLHK-CLHYHVNLSA-N 404.503 4.045 30 1 HIEF biogenic 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(C)o1 19727403 GQVJCKBBXNGZDU-NRHNGILJSA-N 415.486 4.383 30 1 HIEF CN(C)CC/N=C(\O)c1cccc(-c2nccc3[nH]nc(-c4cccc(F)c4)c23)c1 82079099 QOXNFFZZIUDCRZ-UHFFFAOYSA-N 403.461 4.297 30 1 HIEF COC(=O)[C@@H]1[C@H](C)C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 169302550 XCSCJYCLDJDKOT-VJKKEGIWSA-N 414.542 4.239 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@@]4(C)[C@@H]3CC[C@@]12C 169713502 MYXJVSPEMIHFKQ-WLHRNOONSA-N 413.606 4.084 30 1 HIEF C=CCc1cccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c12 586977220 ZOAVCRCBILRTQI-QGZVFWFLSA-N 402.292 4.119 30 1 HIEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587882995 QWGCCOANVVWTDE-UHFFFAOYSA-N 420.292 4.191 30 1 HIEF C[C@@H]1OC2=C(C(=O)[C@@H]1C)[C@H]1OC(=O)C=C(c3ccccc3)[C@@H]1C1=C2C=CC(C)(C)O1 2356620663 AURANRRSUJGVOJ-NTBGYMLVSA-N 404.462 4.122 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@@H]3CCCC[C@H]3N)c(C#N)c3ccnn23)cc1 45253610 NPJVHLZQOVYFOE-WOJBJXKFSA-N 404.518 4.339 30 1 HIEF N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)NC1CCCCC1 95864524 VBWJVZDHMIPCPK-VJBWXMMDSA-N 407.489 4.187 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1Cl 220136576 NGDNFNVVVQUQTC-UHFFFAOYSA-N 403.822 4.339 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@@H](c3ccc(N(C)c4ccc(C#N)cc4)cc3)c3cccc1c32 963035180 WLBSRRGXDHXQCZ-BCHFMIIMSA-N 408.505 4.469 30 1 HIEF C[C@]1(c2ccccc2)CN([C@H]2CC[C@H](n3c(O)nc4cc(C#N)ccc43)CC2)C(=O)O1 1772649444 ZUWRVGWQYARPML-KHCICDEESA-N 416.481 4.465 30 1 HIEF Cc1ccc(C(=O)/N=C(\N)Nc2cc(Br)ccc2Br)cc1 26848847 WQVGNXMWUGIGDW-UHFFFAOYSA-N 411.097 4.087 30 1 HIEF C=CCc1c(O)c([N+](=O)[O-])cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 40406983 SMBSHEKWAHFALB-UHFFFAOYSA-N 400.822 4.246 30 1 HIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CN)cc1 62260356 VGRGOPKFKWPQOM-YLSALNBJSA-N 401.550 4.490 30 1 HIEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CN)cc1 62260362 VGRGOPKFKWPQOM-YUDMECHNSA-N 401.550 4.490 30 1 HIEF CCC#CCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069847 QNGUPTKXSQQWPC-UHFFFAOYSA-N 404.491 4.310 30 1 HIEF CCN(C)c1ncc(C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc(C#N)cc2)n1 105181238 CZLSVMXLHBIJOW-CEDBRAGKSA-N 417.557 4.272 30 1 HIEF C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(=O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C 137166133 TZLAKQNUAICCGL-ZQTRIJNISA-N 400.559 4.240 30 1 HIEF Cc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225051058 PVJQQVXATBSPCD-UHFFFAOYSA-N 406.492 4.339 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C/C=C\[C@@H](C)/C=C\CC(C)C)[C@@H](O)C1=O 238780993 FDOULUQOWBCFGD-PJRBRZCUSA-N 404.547 4.182 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCCC1=O 587881397 WVMQGQRWWMGVSE-UHFFFAOYSA-N 415.320 4.139 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cc(C(F)(F)F)c1 587891412 CSIFHBKCPVUVEC-UHFFFAOYSA-N 416.226 4.215 30 1 HIEF COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(OCCCN(C)C)cc1 1772599318 NQBJJRCFCKAEMD-JXMROGBWSA-N 413.495 4.090 30 1 HIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2F)cc1 1857617531 ZCNHTEQESIZJKL-OUKQBFOZSA-N 411.392 4.265 30 1 HIEF COC(=O)C[C@H](c1ccc(C#N)cc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159749 KOLKOMBMURXIPR-GGAORHGYSA-N 407.514 4.029 30 1 HIEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2 36479446 JLYURUXNAAKJAD-UHFFFAOYSA-N 421.585 4.237 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNC(C)(C)C)c(OC)c1 44018187 MWRWAKBRXDHOPU-HXUWFJFHSA-N 422.610 4.190 30 1 HIEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3ccccn3)cc(C#N)c21 71341393 BZVAZEJTOXNUDM-XMMPIXPASA-N 419.481 4.365 30 1 HIEF CCN(C)c1ncc(C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc(C#N)cc2)n1 105181243 CZLSVMXLHBIJOW-HGWQEYRNSA-N 417.557 4.272 30 1 HIEF CCOC(=O)[C@@H](C#N)[C@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504461 JPXHOHYBSIDZNW-PXDATVDWSA-N 403.478 4.437 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)NCc2ccccc2)c1 587918506 USGBMYJMPRWUHO-UHFFFAOYSA-N 411.910 4.227 30 1 HIEF N#CCCCC[C@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228048 HVZYULBKLNQRQW-LADGPHEKSA-N 403.457 4.300 30 1 HIEF C[C@H]1CN(c2cc(-c3n[nH]c4ccc(-c5ccc(C#N)cc5)cc34)ncn2)C[C@@H](C)O1 1772652974 MQZRDCHHKVOHJL-IYBDPMFKSA-N 410.481 4.172 30 1 HIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2sccc2-c2ccc(F)cc2Cl)C1 1857540782 PREGBQMYUWWRAB-XIJPWPHISA-N 410.898 4.355 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]21C 2356638754 PJBKSBHTBDKPOF-MDJHEVPDSA-N 418.574 4.381 30 1 HIEF Cc1cc(CSc2ncccc2/C(O)=N/c2ccnn2Cc2ccc(C)o2)no1 7737723 NVAQRPOVFWWMHK-UHFFFAOYSA-N 409.471 4.453 30 1 HIEF NC(N)=N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sc3ccccc3n12 73140774 YYPZEEYWQBKWHA-CGOBSMCZSA-N 409.327 4.192 30 1 HIEF C=C(C)[C@@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1 103571658 DKSGHWFSPWAVLA-HWJXLSFBSA-N 418.574 4.404 30 1 HIEF biogenic,in-vitro Cc1c(COc2c(F)cc(F)cc2F)c2c(O)cc(/N=C/CCCN)c(O)c2n1C 169693559 AWWTVPFNWBHGCC-GOTRBWPWSA-N 421.419 4.335 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C#N)cc1)(c1c(N)sc3c1CCC3)O2 587415881 YVHZNJQHZCZTBX-XMMPIXPASA-N 415.518 4.490 30 1 HIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(Br)cc1F)[C@@H](C2)C3=O 587427220 QYQORKGCHRWZSF-LIRRHRJNSA-N 402.219 4.153 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2nc3ccccc3[nH]2)N1 587801272 FLSLMOKIPKBDPL-GDAOTKPNSA-N 402.267 4.023 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587830652 FJDKGARWXLHWCL-GIPWTMENSA-N 402.263 4.214 30 1 HIEF CCOc1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878571 KPMZJJCMIQFYCF-UHFFFAOYSA-N 407.253 4.011 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cccc1OC(F)F 587892383 RDXCOYNJJODONY-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF O=C1Nc2ccc(Br)cc2/C1=C1/Nc2cc(Br)ccc2C1=O 1772609404 KOEZPMHPNKKCFJ-YPKPFQOOSA-N 420.060 4.183 30 1 HIEF C=C(c1ccc(OC)c(C#CCCC(=O)OCC)c1)c1cc(OC)c(OC)c(OC)c1 1857539997 AXURDNAKLFCYOJ-UHFFFAOYSA-N 424.493 4.477 30 1 HIEF C[C@@]12Cc3ccccc3CN1C(=S)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O 1857758608 ROZZKJFIMAGYMH-IBGZPJMESA-N 401.413 4.026 30 1 HIEF CC[C@H](C)CCCCCCCC[C@@H](O)C=Cc1cc2c(nn1)C(=O)C(NC)=CC2=O 2356589388 WTRVVOIWIXMDPH-PKOBYXMFSA-N 413.562 4.500 30 1 HIEF CCCCCCCC=CC(=O)C[C@@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@@]1(C)O 2356722569 KPENYWVACGTNKL-XXBNENTESA-N 402.487 4.011 30 1 HIEF C=C(C)C(=O)Cc1c(OC)c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12 14727650 AMDSNGQZGHRTAR-UHFFFAOYSA-N 424.449 4.268 30 1 HIEF biogenic O/N=C(\NCc1ccccc1F)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72101936 IGPSLUSRTQUHHQ-UHFFFAOYSA-N 409.314 4.495 30 1 HIEF CC1=N[C@]2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CC21CCC(=O)CC1 169708787 NAIIGWLCPAZIMA-DEOSSOPVSA-N 400.457 4.034 30 1 HIEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#Cc2cncnc2)cc1 587588565 TUTXWFUJGNPDBA-OZXSUGGESA-N 420.424 4.285 30 1 HIEF CC(=O)c1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877677 RGQHWSMZRIAEEL-UHFFFAOYSA-N 410.684 4.265 30 1 HIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(/C=C2/SC(=N)NC2=O)c1 587921025 PNRMTAWMOGUTCY-XDHOZWIPSA-N 412.898 4.286 30 1 HIEF COc1ccccc1C1=CC(=O)C=C[C@@]12c1cccc(Br)c1CCN2C 963288588 DVQXFUPOUADJHQ-JOCHJYFZSA-N 410.311 4.363 30 1 HIEF CCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCC[N+](C)(C)C)o1 73219724 FZNMUHKYHIDOOP-UHFFFAOYSA-N 415.620 4.052 30 1 HIEF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CCCCC4)[C@H]3C#N)cc2)cc1 95897537 KRVPVFVZZFBYAW-VXNXHJTFSA-N 404.510 4.121 30 1 HIEF N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CCCC1 205107095 PPCJXDBWXPKFIG-UHFFFAOYSA-N 409.493 4.014 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1S(C)(=O)=O 587915027 QOJKAKOJFTZJRX-UHFFFAOYSA-N 404.793 4.051 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(I)n2c1 587917581 MZIAEWMYPJBFDZ-UHFFFAOYSA-N 408.626 4.001 30 1 HIEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=COC[C@@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12)OC(C)=O 2356783011 KRKPZHRACHBZDS-ZAHROFMMSA-N 418.530 4.250 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4COC(=O)C4)[C@@]3(C)CC[C@H]21 2356416772 FXSJHUUWDXXTPT-AIUGWDJSSA-N 412.570 4.471 30 1 HIEF O=C(O)/C(O)=C/C(=O)[C@]1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1 101510057 KBXVCUKTDOSDRY-BXDIUNCMSA-N 413.901 4.261 30 1 HIEF in-vitro CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)c(C#N)c2nc3ccccc3n2c1O 102962297 ZPHAPKWGRXVJQR-PDGQHHTCSA-N 407.433 4.179 30 1 HIEF C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(OC)c(OC)c4)c(OC)c(=O)c3c2O)O1 14827726 DOLRPGHVVKBWMY-OAHLLOKOSA-N 410.422 4.071 30 1 HIEF biogenic COc1cc(C(=O)c2cc(C#Cc3ccc(C)cc3)sc2N)cc(OC)c1OC 71341649 AYNVDUVWQZOHEM-UHFFFAOYSA-N 407.491 4.295 30 1 HIEF C[C@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(=O)(=O)c1ccccc1 73311690 OOMYMJWEXAXADU-QHCPKHFHSA-N 409.507 4.024 30 1 HIEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1sc2ccccc2c1Cl 82064694 VUSNCQPAOKIZDF-HNNXBMFYSA-N 403.935 4.263 30 1 HIEF COC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587807416 CISRARWATXXVDJ-BIBXISHDSA-N 402.263 4.093 30 1 HIEF CCc1c(C#N)c(S)nc2c1[C@@]1(CC(C)(C)C2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453842 UMYZRUSOIXRXBG-GYCJOSAFSA-N 420.534 4.428 30 1 HIEF CCc1nn(Cc2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)c(CC)c1CC(=O)O 1772618982 VNQQIGASUHZMTB-UHFFFAOYSA-N 413.481 4.098 30 1 HIEF O=C1COCCN1c1ccc(/N=C\c2cn(C(=O)c3ccccc3)c3ccccc23)cc1 1857635684 OABYQZROFVVNAS-YUMHPJSZSA-N 423.472 4.444 30 1 HIEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)S1 29489269 QLUAPMHLDLRNNW-OAGJVSPASA-N 405.397 4.496 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778332 MDPLZUDUKMXGSJ-JLCFBVMHSA-N 422.301 4.402 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1CO 587891824 PFPYQDJEZRGOLA-UHFFFAOYSA-N 416.226 4.215 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC(F)F)c1O 587892473 SXYYNXXBSDSYCZ-UHFFFAOYSA-N 400.208 4.011 30 1 HIEF N/C(O)=C1/C(=NC(=O)Nc2ccc(Cl)cc2)SC2=C1CC[N+]1(CCCC1)C2 1772570659 AOENVDMUUDVVCC-UHFFFAOYSA-O 405.931 4.014 30 1 HIEF N#Cc1cnc(N2CCC(N[C@H](c3ccc(Cl)cc3)c3cccnc3)CC2)s1 72102342 IJWOWKHNAVUNAS-HXUWFJFHSA-N 409.946 4.411 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 195360132 QHQPNXIMFOAVED-KKHFFXSZSA-N 412.570 4.321 30 1 HIEF C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CCCC3 653735520 BSXYIHMLZUPCKG-UHFFFAOYSA-N 417.600 4.018 30 1 HIEF O=C(C[C@@H](Cc1ccccc1)C(=O)O)[C@@H](S)Cc1ccc(Br)cc1 1772573348 AHQCOPKDZQVSSW-QAPCUYQASA-N 407.329 4.193 30 1 HIEF CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=C[C@H](O)C[C@@]2(C)O[C@H]12 2356799497 UNFRDAOFXQIOOV-AQKHVRLOSA-N 422.562 4.251 30 1 HIEF CC1=CC(=O)C(Br)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587680396 IUFMYUAQKNJICC-ABKXIKBNSA-N 415.100 4.126 30 1 HIEF C[C@]1(c2cccc(OC[C@@H]3CO3)c2)NC2(CC2)Cc2ccc(Br)cc21 961319375 IATJGCICXOUDES-UYAOXDASSA-N 400.316 4.169 30 1 HIEF C=C1[C@H](C)CCC[C@@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O 2356542120 UROJLZLBFBJHLR-CMJOXMDJSA-N 401.503 4.008 30 1 HIEF C=CCN1C[C@H]2c3[nH]c4ccc(OC)cc4c3C[C@@H]1CN2Cc1ccc(OC)cc1 40430564 OJTXNVIVXLDWAY-KOSHJBKYSA-N 403.526 4.155 30 1 HIEF N#Cc1c(NCc2ccccc2)c(F)c2nc(N)nc(N)c2c1NCc1ccccc1 58599338 NVJJXQQMGCSOTA-UHFFFAOYSA-N 413.460 4.029 30 1 HIEF C[C@H]1CCCCN1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O 103175646 PBEVTTOYGPPHMR-IBGZPJMESA-N 420.944 4.232 30 1 HIEF COC1CCC2(CCc3ccc(-c4cccc(C#N)c4)cc3[C@]23N=C(N)N(C)O3)CC1 140672875 GKVATHUIORNBEJ-ZZVXHFGESA-N 416.525 4.091 30 1 HIEF CC(C)(C)OC(=O)N1CC[C@@H]1c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623354 FUQDAUWLLQVORJ-CYBMUJFWSA-N 416.279 4.360 30 1 HIEF COc1ccc([C@]2([C@H](F)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587722997 UPGNVLAAAFJRAU-SYURPWHHSA-N 407.258 4.236 30 1 HIEF CC(=O)Oc1c(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587880661 WMMKGRPRVWLNQN-UHFFFAOYSA-N 404.293 4.246 30 1 HIEF CC(C)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881003 IZWPVWOZEBDQON-UHFFFAOYSA-N 420.296 4.432 30 1 HIEF COc1ccccc1C[C@@]1(C(=O)O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963186121 GREXPRCWTOQQPG-BVAGGSTKSA-N 412.489 4.341 30 1 HIEF C[C@H]1CN1c1c(C(=O)/C=C/c2ccc(Cl)cc2)c(-c2ccccc2)nn(C)c1=O 17196800 YFIBIWDORGBRKZ-SJSZTULXSA-N 405.885 4.205 30 1 HIEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCc1ccccc1 27430782 WYDJZBVFPQAYBU-FVWUMSJSSA-N 406.570 4.218 30 1 HIEF Cc1ccc(/C(=N/O)NCc2c(F)cccc2F)c(OCc2cccc(F)c2)n1 72184211 NENMOEFVAMFDFR-UHFFFAOYSA-N 401.388 4.312 30 1 HIEF COc1ccc(CCCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1OC 587925711 HFUBMRGCBPZHLM-UHFFFAOYSA-N 400.276 4.390 30 1 HIEF CCCCCCCC=CCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)[C@H](N)CO 2356728083 YHBQOFLCJMAVHB-QPXUXIHVSA-N 415.659 4.206 30 1 HIEF CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)[C@@H](O)[C@H](C(C)(C)O)O3)c1O 14637365 JNJNAVYFPDNHIC-HKOZKTRXSA-N 424.493 4.068 30 1 HIEF COc1cc(C(=O)c2c(N)sc(C#Cc3ccsc3)c2C)cc(OC)c1OC 71341266 JGTJNSJUDGPRNE-UHFFFAOYSA-N 413.520 4.357 30 1 HIEF CCc1cnc(N2[C@@H](C#N)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2CO)s1 95599178 DMIBQWPMQUMUTI-VABKMULXSA-N 417.509 4.101 30 1 HIEF C=CCN(C(=O)c1cccc(N2C(=O)[C@H]3CC=C[C@H](C)[C@H]3C2=O)c1)c1ccccc1 100812285 OWIRVDYTDOCNAH-BULFRSBZSA-N 400.478 4.221 30 1 HIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O 104005635 SPGTXFAWTIUCIJ-KWLPWJRRSA-N 423.465 4.181 30 1 HIEF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(C#N)cc3[nH]2)ccc1Cl 586963176 FVMODLFXJFQFFQ-UHFFFAOYSA-N 422.901 4.219 30 1 HIEF C=CCc1cccc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c12 586980367 QIBJZEFZMOYEFY-UHFFFAOYSA-N 401.260 4.454 30 1 HIEF CNC1=CC(=O)c2cc(C=C[C@H](O)CCCCCCCCCC(C)C)nnc2C1=O 2356429030 HHOLQDXTONXHBU-LJQANCHMSA-N 413.562 4.500 30 1 HIEF C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O 28652579 FZUJHUDJFJCWMT-KNQAVFIVSA-N 424.493 4.498 30 1 HIEF biogenic,in-vivo C#Cc1ccc(NCc2nc(-c3cccc(C)n3)c(C3=CC=C4OCO[C@H]4C3)[nH]2)cc1 45253136 OLODYBGSNJHGEL-QFIPXVFZSA-N 410.477 4.417 30 1 HIEF CC1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)CC1 82158747 HWUSCRDUCYHWCP-KDURUIRLSA-N 417.557 4.370 30 1 HIEF CC(=O)O[C@H]1C[C@]2(O[C@@H]2C[C@]2(C)[C@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 253633535 HZLOGZGIGYPTFC-YKDNJVEFSA-N 406.519 4.122 30 1 HIEF C#CCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(C)cc12 299831879 JFMWYYFATDTZID-UHFFFAOYSA-N 410.267 4.421 30 1 HIEF N#Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586954570 KJVVDTPYDLMASY-UHFFFAOYSA-N 416.506 4.156 30 1 HIEF COC(=O)[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897735 RIFZVHMWONUWLH-GFCCVEGCSA-N 410.322 4.042 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C(=O)OC(C)C)CC2)cc1 587907720 OVAVVBLSJSSVNU-UHFFFAOYSA-N 412.917 4.415 30 1 HIEF C=C(C)[C@@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O 28652583 FZUJHUDJFJCWMT-UGKGYDQZSA-N 424.493 4.498 30 1 HIEF biogenic,in-vivo C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1 38512867 UCYVBJBGLQZGCI-DGQCHYMOSA-N 420.546 4.005 30 1 HIEF Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 64503545 DFOBZBVQPVHGCP-OAQYLSRUSA-N 419.516 4.260 30 1 HIEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@H]1CO 95869460 ZVFYTYLTKJDUBT-NQHRYMMQSA-N 415.537 4.116 30 1 HIEF CCOc1cc2oc(=O)c(-c3nc4c(C#N)cccc4[nH]3)cc2cc1Br 587000765 UXOXGCHYVLTYJY-UHFFFAOYSA-N 410.227 4.369 30 1 HIEF C/C(O)=N\c1ccc(NC(=O)[C@H]2Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 61905319 UBUVAIPEWFOQOL-OAQYLSRUSA-N 417.421 4.027 30 3 HIEF COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(OC)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 13151475 MSTZTORQVACHGQ-SDHSZQHLSA-N 423.509 4.103 30 1 HIEF N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3)c(Cl)c2)cn1 72318126 IRVFMCUFHOVSNH-UHFFFAOYSA-N 424.867 4.117 30 1 HIEF Cc1nc(Br)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897852 XWUXPAGOTSRGNZ-UHFFFAOYSA-N 418.143 4.231 30 1 HIEF CC(C)C=C[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 2356445376 ACZCILMNXPHLSP-WXNUYZGLSA-N 418.618 4.287 30 1 HIEF O=C(OCC#CCSc1nnc(-c2cccc3ncccc23)o1)c1ccc(F)cc1 36381528 SYXWMKBMNLJPDN-UHFFFAOYSA-N 419.437 4.376 30 3 HIEF O=C(O)CON=C1c2cc(Br)ccc2-c2ccc(Br)cc21 584905596 SSUCUHRDWSCTFP-UHFFFAOYSA-N 411.049 4.046 30 1 HIEF in-vitro N#Cc1nc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2nc1C#N 587072358 ZIGXJZZTCMFCMF-RMKNXTFCSA-N 412.840 4.499 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587753674 WHFXOVBYAMTIBN-RUHJCQMXSA-N 407.239 4.054 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)cc1O 587891734 MUARGDUOZLOHHR-UHFFFAOYSA-N 418.198 4.308 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1/C=C/[N+](=O)[O-] 587893740 AWWIFTOOGLFKHT-VQHVLOKHSA-N 407.228 4.090 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(CO)Cc1cc(C(=O)OC)c(O)c(OC)c1O 2356599838 OCWZNLRJXQMHGG-FEFWFVRSSA-N 418.530 4.207 30 1 HIEF COc1cc(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)c(OC)c2c1OC(C)(C)C=C2 137055721 BHXMKOWAHQATKJ-WJDWOHSUSA-N 410.422 4.399 30 1 HIEF C#CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587597940 WUFSXSNTMJPHNX-URXFXBBRSA-N 402.402 4.116 30 1 HIEF CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887540 QZJHMGSFBGMASX-UHFFFAOYSA-N 419.308 4.054 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1CO 587892483 IKMDCRAHLIJPPE-UHFFFAOYSA-N 416.226 4.215 30 1 HIEF COc1ccc(Cl)cc1C#Cc1nc(Br)cc(Br)c1O 587910491 DOGNWSJVZXPZSY-UHFFFAOYSA-N 417.484 4.374 30 1 HIEF CC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccccc3F)c2)sc1NC(N)=O 72119750 OFYZZTBHDAWADY-UHFFFAOYSA-N 421.453 4.233 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(OC)c(OC)c1 103541135 AIMGUYPTZIWYHL-PGVNHDJNSA-N 413.470 4.237 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N[C@H]3CCc4ccccc43)nc2)cc1 113414042 JYIIURUARNQDQQ-BVZFJXPGSA-N 410.521 4.043 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nnc2ccccc2c1Cl 587890347 BQHCUUPTQYSJEH-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892253 CRMPVTFTPBQIKP-UHFFFAOYSA-N 415.242 4.181 30 1 HIEF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)O3)cc1 1772610677 QJSRGBOVFPFFHL-FQEVSTJZSA-N 415.449 4.466 30 1 HIEF Cc1cccc(/C=N/NC(=S)SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1 1857636140 TUCJADJMZDDVND-CIAFOILYSA-N 400.573 4.268 30 1 HIEF CO[C@]1(C(C)=NO)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356733219 FRVKEWVTLSYVMG-YLSIGKLCSA-N 419.562 4.087 30 1 HIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@@H]3CC[C@@]21C 40786675 CARMDDQDNTZVRV-UODVBWDXSA-N 416.583 4.005 30 1 HIEF COc1ccc(C#Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)OC(C)(C)C 45257646 LXENGFBAOTWOBN-UHFFFAOYSA-N 413.470 4.468 30 1 HIEF N#Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1 299835191 LXHSPQDCTKLVDN-UHFFFAOYSA-N 423.885 4.138 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2sc(N)c3C#N)N1 587851208 BHODGGHZSHAYFO-LZVRBXCZSA-N 406.324 4.218 30 1 HIEF COc1ccc(C(=O)c2nc(Nc3ccc(C#N)cc3)ncc2Br)cc1 1772574605 BGMAWFHUUBOBJX-UHFFFAOYSA-N 409.243 4.094 30 1 HIEF C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O 45321915 JAGXXIJCMPVOFC-GCJKJVERSA-N 405.494 4.169 30 1 HIEF COc1ccc(OC)c([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3OC(=N)[C@@H]2C#N)c1 169690921 OCNQFFKLOPCZDD-XLIONFOSSA-N 422.872 4.493 30 1 HIEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4cc(Cl)ccc4N3C2=S)cc1C(F)(F)F 1772620731 BUMFXMJAGXSTPV-HNNXBMFYSA-N 407.804 4.293 30 1 HIEF COc1c(CC=C(C)C)c(O)c(C(=O)c2ccc(O)cc2)c(O)c1C[C@@H]1OC1(C)C 5854364 HONWZIFLOYHCME-SFHVURJKSA-N 412.482 4.272 30 1 HIEF biogenic CN(C)CCC/N=C1\C[C@@H](c2ccncc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27092173 SLESFFVXJSELHP-HBAVYMRRSA-N 408.933 4.047 30 1 HIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(SC[C@H](O)CO)C1=O 43574813 ITMBPSNTPXYLHF-IGMKAQAYSA-N 418.599 4.224 30 1 HIEF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C/C(=C\CC(C)C)C(=O)C3 217110995 PMSDPWQFKBKZCQ-ILBKVRGZSA-N 409.570 4.040 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587706166 ORCPCVKVNQPJKN-PWCHPLFNSA-N 422.138 4.402 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)NC1(CCCC1)N2 587888428 KZGBGMDHQQQWKA-UHFFFAOYSA-N 415.324 4.207 30 1 HIEF N#Cc1c(C(F)(F)F)cc(N2CCNCC2)n2c1nc1cc(Cl)c(Cl)cc12 1857606868 UHKDIWDBQDFADW-UHFFFAOYSA-N 414.218 4.094 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 13460295 AYTYMCIIRBKYNI-KPZWWZAWSA-N 400.427 4.243 30 1 HIEF biogenic,in-vitro Cc1ccc([C@H]2C/C(=N\N3C(=O)CNC3=S)C(C)(C)[C@@H](c3ccc(C)cc3)N2)cc1 45347865 KVZPHMYTTUPMOS-NHOZHYPDSA-N 420.582 4.178 30 1 HIEF COC(=O)c1cc(Br)c2[nH]c(CSc3ccccc3C#N)nc2c1 586964648 IUVXLWLOUPPCOA-UHFFFAOYSA-N 402.273 4.276 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747646 PCUZAODNTXMGBL-AJAPIDPKSA-N 407.239 4.054 30 1 HIEF CCCN1[C@H](c2nc(B3OC(C)(C)C(C)(C)O3)ccc2F)c2ccccc2C[C@H]1C 963228079 KPINUWGIAMSBEJ-ZHRRBRCNSA-N 410.342 4.266 30 1 HIEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(OCCC)c1 43443174 PDYGMCPJJZLULK-SFHVURJKSA-N 401.440 4.103 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccccc1C 104111865 QUVXXZJJLRUVNB-OFXOQKFMSA-N 411.498 4.400 30 1 HIEF C[C@@]1(c2ccc([N+](=O)[O-])c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579034 XSVCMBDJGKQQEF-UGKGYDQZSA-N 402.362 4.049 30 1 HIEF C#CCOc1ccc(OC)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587796743 UZLVGSLPLCWKJQ-ODXCJYRJSA-N 404.279 4.232 30 1 HIEF COC(=O)c1ccc(Cl)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587874842 IJPHHYZRDQZFRM-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF C[C@@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884843 QPYQZIHSKXGWIK-AWEZNQCLSA-N 404.293 4.282 30 1 HIEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1C 587892740 CYSOHQIIXQJIQX-UHFFFAOYSA-N 422.283 4.328 30 1 HIEF COC(=O)[C@H](C#N)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587901310 YXRRWDROUUGLPO-OAHLLOKOSA-N 419.220 4.090 30 1 HIEF CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)c2cccc(Br)c2CCN1C 963282104 VFXTZQAEWQGULG-WIYYLYMNSA-N 413.315 4.003 30 1 HIEF CN1OC[C@@H]2CN(C(=O)c3ccco3)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21 61924019 FARUJJJHHBECRA-VABKMULXSA-N 413.477 4.267 30 3 HIEF N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)c1 4238000 IGDCBOBYXGGGHF-UHFFFAOYSA-N 420.488 4.248 30 1 HIEF CC(C)OC(=O)C1=CN(C(=O)c2cccc(Cl)c2)CC(C)(C)c2cc(C#N)[nH]c21 45302321 ROKZTLMZUBCQTD-UHFFFAOYSA-N 411.889 4.266 30 1 HIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104071029 XMSALZOUQPOLAH-ODUYVQIQSA-N 415.486 4.330 30 1 HIEF CCCCCCCC(=O)NCCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587228251 LAOLBHYWPJPWMQ-UHFFFAOYSA-N 424.549 4.032 30 1 HIEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC#N 587568281 BIDPZHGQNMNDKL-OFNKIYASSA-N 403.390 4.006 30 1 HIEF Cc1ccc(/C=C\C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880253 UQKBDZMKOWANRD-CLFYSBASSA-N 402.277 4.110 30 1 HIEF CC[C@H](C)/N=C(\O)C/N=C(\O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12 4556068 YVPLZFJIACRWOR-HNNXBMFYSA-N 407.470 4.059 30 1 HIEF CCN(CCCCCCNC1=CC(=O)c2ncccc2C1=O)Cc1ccccc1OC 101464496 VSXXENJQNPVAGO-UHFFFAOYSA-N 421.541 4.025 30 1 HIEF Cc1cc(Cl)ccc1-c1ccnc(N[C@H]2CCc3ccc(C(=O)NO)cc3C2)n1 113844670 MGTSWHRDCCTTRK-SFHVURJKSA-N 408.889 4.194 30 1 HIEF CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccncc3)c2)N=C1C 299863538 PJMFOTLTKCTRII-ROMGYVFFSA-N 415.453 4.044 30 1 HIEF C#CCN(Cc1nc2cnccc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193089 ATXMIRVOYRRZHL-UHFFFAOYSA-N 408.461 4.342 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)C(F)(F)F)cc1 587893041 RRTBIWRCMODXAL-SFHVURJKSA-N 416.226 4.300 30 1 HIEF CCCCCCCCC[C@@H](O)[C@@H](C)[C@H](O)[C@H](/C=C(\C)C1=CC(=O)[C@H](C)CO1)CO 38139756 ADFGPUQIUWRSQJ-SPXJKTFDSA-N 410.595 4.159 30 1 HIEF N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)c1 149922063 BZPDPMRSUULMIB-KRWDZBQOSA-N 422.819 4.118 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587749799 ZJBXONDXPWCHPK-ZMZPIMSZSA-N 404.239 4.188 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(=C\Br)C(F)(F)F 587892388 GMAKYTWTEZCJPL-CSKARUKUSA-N 415.036 4.497 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(OCC2(C(=O)O)CCOCC2)cc1 587907544 NBVXHGHEWOMYHD-UHFFFAOYSA-N 400.858 4.009 30 1 HIEF N#Cc1ccc(C#CCOCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1 621485853 PILZBMXAJIENDF-UHFFFAOYSA-N 415.522 4.137 30 1 HIEF O=C(/C=C/c1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1)c1ccc(O)cc1O 1772610786 WIBDRVVWCISHIL-ZVSIBQGLSA-N 402.402 4.301 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)[C@@H](C)C1=O 1857630505 NCOKWRIBBVIWNF-JXKHWQEGSA-N 406.563 4.468 30 1 HIEF CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(C(F)(F)F)cc1 40391899 RRUBUDIJDLJUAA-GQMTYKABSA-N 405.376 4.278 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12 40423050 DLHXLPYBWGMTLH-FMBDEMQVSA-N 416.514 4.361 30 1 HIEF O=C(OCC(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576297 PXCZYLLHXZCEDD-SCSAIBSYSA-N 412.073 4.127 30 1 HIEF biogenic O=C(C1CCCC1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@H]2CO 95667572 BNTJDTVAKZVYPG-TUSQITKMSA-N 418.512 4.092 30 1 HIEF CCN(CC)C(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cccc(F)c1F 103289606 RIRIGFKIQTXSRW-SFHVURJKSA-N 402.485 4.437 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(S)c(C#N)cc32)N1 587841411 AYELOKZSDBXTFW-GIGQVBGESA-N 418.335 4.258 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587892509 JEBOGHIKELGTJI-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF CN(C)/C=C/C(=O)c1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896000 JIIOKKPHACHEIV-JXMROGBWSA-N 421.349 4.023 30 1 HIEF COc1cccc(OC)c1-c1ccc(C[C@@H](Nc2ccc(C#N)cc2)C(=O)O)cc1 13439239 RUFXWTXIMWPHDL-HXUWFJFHSA-N 402.450 4.350 30 1 HIEF CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1cccc(N(C)C)c1 13783152 LPSZZSHPYZRHNS-NHTMILBNSA-N 421.493 4.048 30 1 HIEF C[C@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 14973332 MRGDOZGZFFCDRJ-HNNXBMFYSA-N 419.616 4.492 30 1 HIEF in-vitro CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(O)=C[C@]12C 118933920 CVPOSBHEMUUIBP-FYXQYAQNSA-N 400.515 4.174 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)c2cn[nH]c2c1 587918087 ZRULDJIFVSDENG-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF O=C1/C(=C\c2ccc(O)c(O)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1 1857629927 VFOAXTHGCDQHCM-ATAQLJSPSA-N 403.463 4.297 30 1 HIEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCO 95588709 RMBVTMFLGCRXQA-VMPITWQZSA-N 410.466 4.155 30 1 HIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=N\O)C[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1 299870191 VZLOSCOYPVVHBZ-RUBCDQIKSA-N 408.542 4.327 30 1 HIEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(C#N)c3[nH]2)c1 587050643 QHIIXVYWXWRDPX-MDZDMXLPSA-N 407.861 4.478 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1CC#N 587917456 KEXMOLAFZOVTFM-UHFFFAOYSA-N 407.638 4.419 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NCc1ccccc1 587918179 FNJBSWCSTYMWGS-UHFFFAOYSA-N 411.910 4.227 30 1 HIEF O=C(NO)c1cccc(OCc2ccc(-c3noc(Cc4ccccc4)n3)cc2)c1 1857564033 KPGBMURBITWUBB-UHFFFAOYSA-N 401.422 4.025 30 1 HIEF C#CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587792016 KSXPLEFNZQPNCX-FKIZINRSSA-N 404.279 4.232 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2nc3ccccc3[nH]2)N1 587801273 FLSLMOKIPKBDPL-MYFIVHGGSA-N 402.267 4.023 30 1 HIEF CN(C)Cc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886832 QPXXWXNEORDZKJ-UHFFFAOYSA-N 414.336 4.247 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)C(Cl)=NCN2 587898313 GDWYJLPCHOPJMJ-UHFFFAOYSA-N 412.729 4.134 30 1 HIEF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953665 PISVQWMSRQJHQE-UHFFFAOYSA-N 407.882 4.417 30 1 HIEF CC1=NN(c2ccc(Br)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1ccccc1 1857561334 UCYQQCIXDWJNSR-NRFANRHFSA-N 407.267 4.381 30 1 HIEF O=C(/C=C/c1ccc(CONC(=O)Nc2ccccc2-c2ccccc2)cc1)NO 1857582339 RHWXANVNEJFVLM-CCEZHUSRSA-N 403.438 4.126 30 1 HIEF COc1cccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)c1 1857641242 JUCXGZCQWAXAJZ-UHFFFAOYSA-N 400.434 4.048 30 1 HIEF C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356306302 KAMUTWKVVVPQOA-KEZRYALGSA-N 404.547 4.340 30 1 HIEF C=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(cc(O)c1c2=O)O[C@H](C(=C)C)C3 2356382465 BLQBKLXDFXHPPE-HNNXBMFYSA-N 420.417 4.426 30 1 HIEF CC[C@@H](C)CCCCCCCC[C@@H](O)C=Cc1cc2c(nn1)C(=O)C(NC)=CC2=O 2356589383 WTRVVOIWIXMDPH-IEBWSBKVSA-N 413.562 4.500 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](OC(C)=O)C=C(C)CC[C@H]12 2356668853 DLHXLPYBWGMTLH-WBADGQHESA-N 416.514 4.361 30 1 HIEF C=C[C@H](C#CC#C[C@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O 14616340 BAXRFCYMORJODF-RPWUZVMVSA-N 418.530 4.117 30 1 HIEF biogenic Cc1ccsc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1 29047430 BKGAAMAFOWYKJB-UHFFFAOYSA-N 406.511 4.192 30 1 HIEF COc1cccc(C(=O)Oc2ccc(/C=N\Nc3ccc(C(=O)O)cc3)cc2OC)c1 33408757 DHVQIHOMKVDYMY-OYKKKHCWSA-N 420.421 4.067 30 1 HIEF C#CCOc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595861 PDFJMQXNQANINE-RDPSFJRHSA-N 402.402 4.116 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](OCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791561 AOMQZQQKWZZTNV-OQGZJSIESA-N 404.591 4.448 30 1 HIEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)c1ccc(Cl)s1 82065050 CFZMBWNENITWLF-HOTGVXAUSA-N 419.934 4.423 30 1 HIEF C=CCc1cccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586950330 DNUPKXSUVVUORK-UHFFFAOYSA-N 410.543 4.224 30 1 HIEF CCOC(=O)[C@H]([C@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-] 587105109 OUHUJAHKIGRFCT-NYHFZMIOSA-N 416.433 4.075 30 1 HIEF C=CCc1cccc2nc([C@@H](CC)n3cc(I)c(C)n3)[nH]c12 587184933 NGFKZPGZSLZVEH-OAHLLOKOSA-N 406.271 4.400 30 1 HIEF N#Cc1ccc(NC(=O)NCc2cnc3scc(C#Cc4ccsc4)n23)cc1 1857558750 WBSKDMICBPQHEI-UHFFFAOYSA-N 403.492 4.050 30 1 HIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1 1857615171 GCWZZTUUHCEMFK-GMJSKMFWSA-N 404.869 4.293 30 1 HIEF CCN(CC)CCCOc1cc2ncnc(Nc3ccc(C#N)cc3)c2cc1OC 1857749461 HRNXHBOZOOJJDZ-UHFFFAOYSA-N 405.502 4.364 30 1 HIEF C=CCc1ccc2c(c1)[C@]1(O)CC[C@@H]3Oc4ccc(CC=C)cc4[C@@]3(CC=C)[C@]1(O)O2 2356766731 YINXKCXACBGYQO-YAOOYPAMSA-N 416.517 4.481 30 1 HIEF CCN(CC)CCn1c([C@H]2C[C@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120423 VJLCOAUBPQNBSA-SLQGVETNSA-N 418.541 4.168 30 1 HIEF C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(=O)(=O)c1ccccc1 73311688 OOMYMJWEXAXADU-HSZRJFAPSA-N 409.507 4.024 30 1 HIEF CC(=O)N1C(=O)SC[C@H]1C(=O)/C=C/C[C@H]1CC[C@H](C)/C=C\CC/C(C)=C\C(=O)O1 101645297 FISAKOWYJDPHMO-LVVBINIXSA-N 419.543 4.210 30 1 HIEF COCCn1cc(Nc2cc(-c3ccc(OCC4CCC4)c(C#N)c3)ccn2)cn1 148226969 ALNFAQPPDFVBLE-UHFFFAOYSA-N 403.486 4.386 30 1 HIEF Nc1ccc(OC(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587891411 CSDFINUTTUOXDG-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1C#N 587893574 YBPASJRZLAJLDI-UHFFFAOYSA-N 405.256 4.113 30 1 HIEF CCO/N=C/c1ccc(OCC[C@H](C)CCN2CCN(c3cccc(N)c3)C2=O)cc1 1857545627 UJPAHWHREIYOIW-YRDQYSPCSA-N 424.545 4.377 30 1 HIEF CC(C)=CC(=O)O[C@@]12C=C[C@@](C)(O1)[C@H](O)C[C@@H]1C(C)=CC(=O)[C@H](C(C)C)[C@H]1C=C2C 2356792713 KBWWWLPFKYNUAB-KGAMSVGBSA-N 414.542 4.282 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26393855 ZQMYUEJYYSQCSA-AWRJMTQMSA-N 414.590 4.029 30 1 HIEF N#Cc1ccc(N2CCN(c3cnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40973610 GYIIAGMRYYSGSS-UHFFFAOYSA-N 405.505 4.419 30 1 HIEF COc1cc(/C=C/C(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)cc(OC)c1OC 45498110 VOMQVTFKXUZYSX-VQHVLOKHSA-N 414.454 4.234 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)c(Cl)c1 102134497 WKSTYJHGUZILRU-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF C=C1[C@@H](N(C)C)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255257194 OXUFUKZQFXWGDX-UNFUTHLZSA-N 400.651 4.464 30 1 HIEF Nc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cs1 587897602 LQZJQBHZBIEHKZ-UHFFFAOYSA-N 422.362 4.471 30 1 HIEF CC1(C)OB(c2cc([C@@]3(C)c4c(F)cccc4C[C@H]4CCCN43)cs2)OC1(C)C 963111257 RVPGRSZKQSKZPJ-HXOBKFHXSA-N 413.367 4.470 30 1 HIEF Cc1ccc([C@@H]2C/C(=N\N3C(=O)CNC3=S)C(C)(C)[C@H](c3ccc(C)cc3)N2)cc1 45347856 KVZPHMYTTUPMOS-FYUUGUCBSA-N 420.582 4.178 30 1 HIEF CN(Cc1cccnc1)/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72184909 KDVMIHRROSCZAS-XHPQRKPJSA-N 406.339 4.093 30 1 HIEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(C)CCc3ccccc3)n2)cc1 82067145 UBVIXFBGDHQGAJ-QGZVFWFLSA-N 418.501 4.065 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3CCC(C)(C)CC3)cc2)cc1 169706275 XBJWBIRJSVUZQR-FQEVSTJZSA-N 416.565 4.416 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747649 PCUZAODNTXMGBL-SBOFIZKASA-N 407.239 4.054 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc2cnc(Cl)nc12 587896254 OXTKOQKYXIDOTJ-UHFFFAOYSA-N 422.674 4.440 30 1 HIEF C=CCc1c(O)ccc2c1[C@@]1(CC2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707166 OLVBUWRHBYGHFR-UWJYYQICSA-N 421.390 4.067 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CCC(CO)=CC1 2356661506 DKSGHWFSPWAVLA-SXNDVHNNSA-N 418.574 4.404 30 1 HIEF CCN(CC)CC#CCCC1([C@]2(O)CCOc3ccccc32)SCCCS1 13821789 KCYZISQHHKUERS-NRFANRHFSA-N 405.629 4.349 30 1 HIEF COc1ccc(CNC(=O)NCc2ccc(Oc3ccc(C#N)cc3)cc2)cc1OC 84722866 MXOCZGYLYYWTNH-UHFFFAOYSA-N 417.465 4.367 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)c(F)c1F 473201064 SFAYQYQZVGROQW-UHFFFAOYSA-N 423.347 4.103 30 1 HIEF CC1=CC(=O)C(Br)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587680399 IUFMYUAQKNJICC-XXFAHNHDSA-N 415.100 4.126 30 1 HIEF O=C(C[C@@H](Cc1ccccc1)C(=O)O)[C@H](S)Cc1ccc(Br)cc1 1772573346 AHQCOPKDZQVSSW-CRAIPNDOSA-N 407.329 4.193 30 1 HIEF CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@]1(C2)OC(C)=C(C)C1=O 1857613390 YOGNRMVKJKSFPY-MYODQAERSA-N 400.471 4.360 30 1 HIEF O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1 13587705 WXBITLRZKLGBHW-ROUUACIJSA-N 423.296 4.433 30 1 HIEF Cc1cc(O)nc(/C(=N/Nc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)n1 66252794 UUDMXGSNHUOSAQ-KOEQRZSOSA-N 401.253 4.497 30 1 HIEF CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587881107 NKJQGLRYTYCBRA-UHFFFAOYSA-N 404.293 4.304 30 1 HIEF O=C(NO)c1ccc(Cc2nc(-c3ccc(Cl)cc3)nn2Cc2ccccc2)cc1 1857609176 YMVRSRJFUBUMLC-UHFFFAOYSA-N 418.884 4.357 30 1 HIEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H]([C@H](O)[C@@H](C)CC)[C@H]3C2=CO1 2356397615 GMHISLNOVNIJFP-YCMCCXMBSA-N 420.933 4.417 30 1 HIEF CC(=CCC1=C(O)C(=O)C(C)=C(Cl)C1=O)[C@H](O)C[C@]1(C)[C@@H](C)CCC(=O)[C@@H]1C 2356862832 UNTSAWNEBXNIPI-MZVHWKDNSA-N 408.922 4.192 30 1 HIEF COc1cc(F)ccc1NC(=O)C[C@@H](CC(=O)NO)c1ccc(Cl)cc1Cl 103232219 FLMVDWVXPOTTFQ-JTQLQIEISA-N 415.248 4.149 30 1 HIEF COC(=O)c1cc(Br)c2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2c1 587190532 JSEZRDFCQOLQFQ-JTQLQIEISA-N 400.232 4.124 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc([C@H](O)C(F)(F)F)c1 587892145 ZUIKWSRMROAKPW-INIZCTEOSA-N 422.255 4.361 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)F)c(F)c1 587892234 OEIUFWNWRXLDJO-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF C[C@]1(CCC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963009966 FLRSFOBKYGXWQT-CVDCTZTESA-N 421.884 4.492 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@H]5CC[C@@]4(C2)[C@@H]1OC(=O)CC(C)C 2356600575 PXIPKTGYZHWPMS-VBNIEMGCSA-N 402.531 4.493 30 1 HIEF C=CCN1[C@H](C)[C@H](c2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 61924262 KSHXDQCWIDAHJK-FZKQIMNGSA-N 408.317 4.148 30 3 HIEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100941866 OUTNWGHCZPJTNS-WBANQOEISA-N 422.525 4.218 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587706165 ORCPCVKVNQPJKN-INWYIAFRSA-N 422.138 4.402 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587748705 VVPQQCPZHBPRAX-ZMZPIMSZSA-N 404.239 4.188 30 1 HIEF CNC(=O)c1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857609527 FPRJPCZUCJZAPX-UHFFFAOYSA-N 423.398 4.350 30 1 HIEF C=C1CCCC(C)(C)[C@@]1(O)CCC(C)=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO 2356794545 LFSKUKLOZICYEK-RCZVLFRGSA-N 418.574 4.143 30 1 HIEF Cc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1 13679710 OFVGSVGLWAREOV-LSDHHAIUSA-N 417.435 4.412 30 1 HIEF [N-]=[N+]=Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CC2 36472800 ARHLVGKZGGPLJX-UHFFFAOYSA-N 403.236 4.494 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)[C@@H]2CO2)C[C@@H](O)C[C@@H]1O 38791573 CKMUTKJMMMBQHA-SIBGVCRPSA-N 416.602 4.303 30 1 HIEF CCOC(=O)C(Cc1ccccc1C#Cc1cc(Cl)ccc1OC)C(=O)OCC 587901828 VRQGUMZLBUVYAP-UHFFFAOYSA-N 414.885 4.033 30 1 HIEF COC(=O)c1sc(Br)c(C#Cc2cc(Cl)ccc2OC)c1O 587918684 FCRYPQXRBKBCQD-UHFFFAOYSA-N 401.665 4.065 30 1 HIEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C 2356306304 KAMUTWKVVVPQOA-YKIQUNFBSA-N 404.547 4.340 30 1 HIEF CCOC(=O)/C(=N/Nc1ccc(C(C)=O)cc1)c1csc(Nc2ccccc2)n1 15973771 UICDDFRTLTUCCN-NCELDCMTSA-N 408.483 4.469 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@@]4(C)[C@@H]3CC[C@@]21C 26393702 MYXJVSPEMIHFKQ-XUPKRGMFSA-N 413.606 4.084 30 1 HIEF COC1=CC(=O)c2c(c(CC(=O)c3ccc(F)cc3)c(-c3ccccc3)n2C)C1=O 27330224 AWBORMIEWUAGTR-UHFFFAOYSA-N 403.409 4.166 30 1 HIEF C=C(C)CN1CC[C@@]23[C@H]4C5=C(O)C=C[C@H]4C[C@@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5 28523648 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4.238 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C4=CC(=O)OC4)C[C@@H]4O[C@]432)C1 2356572797 OXIATHILTZZSGH-BDVJXWGPSA-N 414.542 4.192 30 1 HIEF O=C1/C(=C/c2ccc(OCCF)cc2)Oc2ccc([125I])cc21 102894197 XXSPPUBUZLSJOB-MKPCTTIOSA-N 408.183 4.256 30 1 HIEF CN(C)C(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587089939 GEWHURUOXWZDQF-UHFFFAOYSA-N 407.236 4.189 30 1 HIEF N#Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960617 NMHFQJNSHKLSNW-HBGVWJBISA-N 406.511 4.129 30 1 HIEF CCC[C@H]1[C@@H](NC(=O)Nc2cccc(C#N)c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206044893 DSGKZTPLFUBCPC-MDAIXWLXSA-N 408.546 4.420 30 3 HIEF Cc1ccc2c(c1)C(=O)C(c1ccc3c(c1)[S@@](=O)c1ccccc1[S@]3=O)=CC2=O 64475144 YYZKZYFBNJSSRA-URLMMPGGSA-N 418.495 4.104 30 1 HIEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(C)CC1 95605028 MNVNWUYLECOFIN-AWPPXRKYSA-N 424.629 4.117 30 1 HIEF C=CCn1c(C)nc2ccc(Nc3nc(N4CCOCC4)nc4ccccc34)cc21 96909942 XIZBJIUPYFNWJG-UHFFFAOYSA-N 400.486 4.054 30 1 HIEF C=C1[C@@H](N(C)C)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@H]4CC[C@H]13 255257196 OXUFUKZQFXWGDX-ZVZNHXBLSA-N 400.651 4.464 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)O2 587384875 KIACAXHMSUORNT-HXUWFJFHSA-N 408.408 4.339 30 1 HIEF COC1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)C=C1C(C)(C)C 587602161 XBJWKAJSHNOFHM-HYBUGGRVSA-N 406.434 4.178 30 1 HIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1Cl 587876567 ITPUNUZDYRXZEA-UHFFFAOYSA-N 412.700 4.374 30 1 HIEF Nc1nc(-c2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897559 JIQIGDBTJUJTEB-UHFFFAOYSA-N 416.333 4.410 30 1 HIEF N#CCCC[C@]1(c2ccccc2F)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962668496 OYWQNLLDTXBGPO-RPBOFIJWSA-N 417.484 4.410 30 1 HIEF Cc1ccnc(NCc2ccc(-c3ccccc3C(=O)O)cc2)c1NC(=O)CC#N 28523737 FSPLHKMZNVFHFK-UHFFFAOYSA-N 400.438 4.220 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(C(=O)OC)cc1 103541251 QPWHHHXWSYYWMU-FCKILEINSA-N 411.454 4.007 30 1 HIEF N#Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960613 NMHFQJNSHKLSNW-DQLDELGASA-N 406.511 4.129 30 1 HIEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587479687 UNYJWYYVQSAULM-WNSKOXEYSA-N 414.502 4.219 30 1 HIEF CC1(C)C[C@H](O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884517 NVZLBCXNPQYRJV-IBGZPJMESA-N 418.320 4.298 30 1 HIEF COC(=O)C(C)(C)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902228 OQPSTKQIFOLDEC-UHFFFAOYSA-N 402.834 4.020 30 1 HIEF C[C@@]1(c2cccc(OC[C@@H]3CO3)c2)NC2(CC2)Cc2ccc(Br)cc21 961319373 IATJGCICXOUDES-QUCCMNQESA-N 400.316 4.169 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2cnc(Cl)s2)c2ccc(Cl)cc12 1857557076 VBZDPSFRHPHJBL-GOEBONIOSA-N 409.294 4.216 30 1 HIEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 1857636529 ACJLUKLZNACPNX-BEQMOXJMSA-N 413.901 4.347 30 1 HIEF Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 66112786 JNMXMEKCAQVZAD-IFMALSPDSA-N 403.478 4.077 30 1 HIEF C#CCOc1c(OC)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587793285 NFVYNLGFZRHWPK-CWTRNNRKSA-N 404.279 4.232 30 1 HIEF Cc1c(C#N)c(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12 1772641867 DGCLWMRVKTWYAS-UHFFFAOYSA-N 402.494 4.307 30 1 HIEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1 13582542 WNFZGOUONAMKNP-UHFFFAOYSA-N 416.554 4.189 30 1 HIEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCCC[C@@H]3c3cccnc3)C(=O)O[C@@H]1C2 82051491 XPCVMHGRMJXVRE-MBZBAWEWSA-N 410.558 4.136 30 1 HIEF CCN(C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1 82158930 TVSAKPAPTLQEEH-UHFFFAOYSA-N 405.889 4.373 30 1 HIEF COc1ccc(OCC#N)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587728708 ATZCXCBXCZLSRN-JEOXALJRSA-N 405.267 4.123 30 1 HIEF C#CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587789248 BTJVNASRQGWWFD-ODXCJYRJSA-N 404.279 4.232 30 1 HIEF COc1ccc(C(=O)O)cc1-n1c(/C=C/c2ccc(C#N)cc2)nc2ccccc2c1=O 1857571105 GADNOTGEPGBRPL-JLHYYAGUSA-N 423.428 4.135 30 1 HIEF N#C[C@H](c1cccnc1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 26815784 NPVHNNBFVUFYHE-RUZDIDTESA-N 410.521 4.013 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCCN(Cc2ccccc2)C1 587891040 KSEXZRBQKFVEMG-UHFFFAOYSA-N 413.348 4.488 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1 587904192 DZRHHCVEDBPEGX-UHFFFAOYSA-N 422.956 4.449 30 1 HIEF COc1cc2c(cc1OC)[C@](C)(CCc1ccc(OC[C@H]3CO3)cc1)N(C)[C@@H](C)C2 962625669 FLTKZTXQCJCMEN-ADSMNUKGSA-N 411.542 4.206 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2nc3ccccc3o2)c2ccc(Cl)cc12 1857616650 BNPGJHSPCUEGCI-IIBYNOLFSA-N 408.841 4.247 30 1 HIEF CC=CCC[C@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@H]1C=COC(=O)C=C(C)C 2356767515 CTZHAVGBLACXEB-PQNGQFLHSA-N 402.531 4.475 30 1 HIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1C(=O)C[C@](C)(O)[C@H]1CC[C@@](C)(OC(=O)CCC)[C@H]2O1 2356787985 BUYMKWAVAGHHBD-SNQPABLDSA-N 406.563 4.214 30 1 HIEF COc1ccc(-n2nc(C#C[C@H](C(C)C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1 28097136 JLMBKHWPBHBNOK-JOCHJYFZSA-N 418.497 4.002 30 1 HIEF COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)NCc1ccccc1 40917212 IWYPRSYDGFFYPQ-WYMLVPIESA-N 407.491 4.070 30 1 HIEF Cc1ccccc1N/C(=N\C#N)N[C@H](NC(=O)CCCc1ccccc1)C(C)(C)C 40951598 XXPHSXHVTAUNJP-QFIPXVFZSA-N 405.546 4.345 30 1 HIEF CCc1c([C@H](C#N)c2ccccc2F)nc(SCc2ccc(OC)cc2)[nH]c1=O 103299838 GZYQWBOGQNDXNJ-GOSISDBHSA-N 409.486 4.428 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@]3(O)C[C@@]2(C)CC[C@H]2[C@@H]3CC2(C)C)cc1 254127809 BSQVUDMFVHHRDL-SMLFOUECSA-N 404.576 4.007 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744963 DRFLNFVORZJMHQ-YUNKPMOVSA-N 418.310 4.395 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(I)c2c1 587917940 WQJQQCRJPCSKMS-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF COc1ccccc1C[C@]1(C(=O)O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963186135 GREXPRCWTOQQPG-ZEQKJWHPSA-N 412.489 4.341 30 1 HIEF C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1C[C@@H]3N(C)CC2 1911575932 RUGBLRYISYKONW-FQEVSTJZSA-N 404.510 4.198 30 1 HIEF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)[C@H](OC(=O)C(C)C)C[C@@H]3O[C@]31C2 2356413143 OSBYZKOKCKZLSL-DNNZXSHGSA-N 404.503 4.136 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104071393 SUQMVVHMYGLXQF-HXTJDARSSA-N 401.459 4.084 30 1 HIEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OCc2ccccc2)cc1 103218499 JIFPWPBMOUBVFA-DHRITJCHSA-N 409.392 4.477 30 1 HIEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccnc1F 64527876 LWGGSLUKEJOGTH-UHFFFAOYSA-N 419.437 4.376 30 1 HIEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OC(C)C)c1 43443015 JOQONAFRJCPZRL-GOSISDBHSA-N 401.440 4.101 30 1 HIEF CC(C)CN(C)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82159484 KJQJJUIMXSWANQ-HDICACEKSA-N 405.546 4.226 30 1 HIEF N#Cc1nc(NCc2ccc(Br)cc2)c2c(n1)N(Cc1ccccc1)CN2 40431267 GIBFUROACOGAGH-UHFFFAOYSA-N 421.302 4.112 30 1 HIEF C#CCOc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587563433 HGRVQAAATROVSF-UHFFFAOYSA-N 407.065 4.162 30 1 HIEF CN(C)Cc1c[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587889549 ZEYNEQLBBBCMDT-UHFFFAOYSA-N 414.336 4.247 30 1 HIEF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cccc(C#N)c3[nH]1)C(=O)OC2 586916384 YCVLZEVXBWMPLS-QPEQYQDCSA-N 417.465 4.249 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793133 QIKZBEGEYSCIIF-SBKAZYGRSA-N 418.310 4.427 30 1 HIEF CCCCCCCCCCCCCCS(=O)(=O)OC[C@@]1(CO)CCC(=O)O1 34800375 DPDXBQVIFKUFAJ-FQEVSTJZSA-N 406.585 4.102 30 1 HIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SC[C@H](O)CO)=CC1=O 43574831 FWJHOEXUQKLLIV-WBLSXFPOSA-N 418.599 4.224 30 1 HIEF CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 66252081 AGKMNWUVCCQVOO-RHSMWYFYSA-N 400.471 4.323 30 1 HIEF CCC1=C(C(=O)CC2CCC(OC)CC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1 84602027 KNWCKNQMOVOLLZ-KBDARXMYSA-N 406.910 4.228 30 1 HIEF COc1ccc(OC)c(C(=O)/C=C/c2cc(Br)c(Br)[nH]2)c1 96910056 CLOIRGMHUTUILS-HWKANZROSA-N 415.081 4.453 30 1 HIEF CCCN(CCCNc1nccc([C@@H](C#N)c2nc3ccccc3s2)n1)C(=O)CC 169718888 ROBIDOYKVQMGFS-MRXNPFEDSA-N 422.558 4.192 30 1 HIEF C[C@H](C#N)Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963185649 RWDFEUXAIMDURI-KTTLUUMZSA-N 424.806 4.338 30 1 HIEF N#Cc1ccc(-c2c[nH]ccc2=NS(=O)(=O)c2ccc(F)cc2)c2ccccc12 1772601324 QAWLIXPNMIVMHY-UHFFFAOYSA-N 403.438 4.135 30 1 HIEF CCCCCCCC=CC(=O)C[C@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@@]1(C)O 2356722567 KPENYWVACGTNKL-CVDCTZTESA-N 402.487 4.011 30 1 HIEF CC(C)=CCc1cc(C(O)=CC(=O)c2cc3c(cc2O)O[C@@H](C(C)(C)O)C3)ccc1O 2356727888 UMJBXAGJIISZLL-XMMPIXPASA-N 424.493 4.463 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H]1C(=O)C(OC)=C[C@]1(O)C(=O)OCC 2356826575 HXTVVQQOFAUZGH-YDBCCJLQSA-N 404.547 4.199 30 1 HIEF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCC#N)cc1 4043385 JNFKDQOCPUQVLZ-VWNXMTODSA-N 412.493 4.027 30 1 HIEF CC(C)(C)c1ccc(C/N=C(/S)N(O)Cc2ccc(NS(C)(=O)=O)cc2)cc1 28456202 RZYASTMCPAORAJ-UHFFFAOYSA-N 421.588 4.033 30 1 HIEF Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccncc4)c(C(F)(F)F)c3)cc21 58541497 UXTAEAXKLSROGW-UHFFFAOYSA-N 409.371 4.500 30 1 HIEF COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cccc3ccccc23)cc1 95578798 ZKSDVGGMYURZGD-UHFFFAOYSA-N 414.465 4.057 30 1 HIEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(C)c(O)c4oc13)C[C@@H](C(C)(C)O)O2 238767016 YVHTYCWCTDVZJB-AWEZNQCLSA-N 410.466 4.204 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713463 CIYAIGQQWPCDCL-OVWNDWIMSA-N 406.274 4.289 30 1 HIEF Nc1ccc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cn1 587882234 QIPWYRLKJDJANB-UHFFFAOYSA-N 410.304 4.348 30 1 HIEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccc(F)cc2)c1Cl 1857768900 LMDNAOFVFQVAKS-LSHDLFTRSA-N 405.861 4.160 30 1 HIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1C(=O)C[C@@](C)(O)[C@H]1CC[C@@](C)(OC(=O)CCC)[C@H]2O1 2356788045 BUYMKWAVAGHHBD-XFOZUQQLSA-N 406.563 4.214 30 1 HIEF CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1=O 100559333 FGOVSNAQTXRPCN-NSIKDUERSA-N 409.389 4.104 30 3 HIEF CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 103867564 GKFATLNNKCFTPW-AGGMBTAESA-N 418.449 4.084 30 3 HIEF CSc1cc(-c2ccc(OCCN(C)Cc3ccccc3)cc2)oc(=O)c1C#N 28358002 NFSXTVPUAHXORC-UHFFFAOYSA-N 406.507 4.411 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc3oc4c(CC(C)(C)C=O)ccc(O)c4c(=O)c3c2[C@@H]1O 49035718 JDSJQMDLJSHVII-QVKFZJNVSA-N 422.477 4.346 30 1 HIEF biogenic C=CCN1C[C@@H]2[C@H](COc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC 84641033 QQZQNNAGLPTSFB-WRALFONMSA-N 422.569 4.234 30 1 HIEF N#Cc1c(-c2ccc(N3CCOCC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12 95579386 ZSMMIFLQOYXMOO-UHFFFAOYSA-N 420.822 4.468 30 1 HIEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(N(C)C)cc2)cc1OC 169308643 KZVYHRHYCJDLKQ-INIZCTEOSA-N 415.541 4.100 30 1 HIEF Cc1cc(C(F)(F)F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587891840 PWTBZVCOEIFALL-UHFFFAOYSA-N 401.215 4.426 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CCCN2)cc1F 587893925 JZTKANCCUGIENT-FQEVSTJZSA-N 405.300 4.267 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C)c1OCC(=O)O 587900038 KSVGWUDSIVPGKO-UHFFFAOYSA-N 409.663 4.283 30 1 HIEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=COC[C@@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12)OC(C)=O 2356783009 KRKPZHRACHBZDS-ULHSUKCYSA-N 418.530 4.250 30 1 HIEF Cc1ccc(/C(=N/O)N2CCN(c3ccccc3)CC2)c(OCc2ccccc2F)n1 72181829 MAXDNJXQUVBWOX-VYIQYICTSA-N 420.488 4.066 30 1 HIEF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CC#N 587572424 PFALOHSCDZLUMK-ZJSXRUAMSA-N 401.418 4.344 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587847830 YQFCQVBUPSMAGR-NIVTXAMTSA-N 406.324 4.250 30 1 HIEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)nc1C 587881651 VIIRHXBIZPDSCJ-UHFFFAOYSA-N 409.700 4.263 30 1 HIEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2F)cc1 28460376 BVZAOJFCIMZZGQ-UHFFFAOYSA-N 423.579 4.070 30 1 HIEF C[C@](C#N)(COc1ccc(F)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044189 IGJQXBJVWDYWSO-KRWDZBQOSA-N 416.758 4.469 30 1 HIEF COc1ccc(CSc2nc([C@@H](C#N)c3ccc(F)cc3F)c(C)c(=O)[nH]2)cc1 103299888 GYFXDIYPAIUAJS-KRWDZBQOSA-N 413.449 4.313 30 1 HIEF COCCOc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] 587264152 BNEFPWRJNZQGPN-UHFFFAOYSA-N 406.320 4.054 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@H](O)C2CC2)cc1 587884365 KEQPQFNPNYVJCP-NRFANRHFSA-N 402.321 4.017 30 1 HIEF CCOc1ncc(C#Cc2cc(Cl)ccc2OC)cc1I 587917601 NJMLAJNHUPFTJO-UHFFFAOYSA-N 413.642 4.147 30 1 HIEF CC1=C[C@@H]2O[C@]3(C=C(CO)[C@@H]2CC1=O)C[C@](C)(CC1=CC(C)(C)CCC1)C[C@H](O)O3 2356811378 BNXDWJTTYJUUGP-WVXYYFGRSA-N 416.558 4.197 30 1 HIEF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C#N)ccc12 26938184 AQHSAOPUMLWSPA-UHFFFAOYSA-N 418.478 4.383 30 1 HIEF Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc5nccnc5c4)c3C2)c(C#N)c1 148486129 FJEGDSNOOKRLRP-KRWDZBQOSA-N 421.508 4.336 30 1 HIEF C=CCOc1ccc2c(c1)[C@]1(C)CCN(C(=O)[C@@H]3COc4ccccc4O3)[C@H](C2)[C@@H]1C 201111945 FYOZJAXQTQFSKE-IKNKKOEQSA-N 419.521 4.142 30 1 HIEF Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cncnc4)ccc3ncc21 223074432 WFCPNAZSGVZANE-UHFFFAOYSA-N 420.476 4.136 30 1 HIEF in-vitro N#Cc1nc(Cl)cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12 587001245 MHTPMEFEHVSXIU-UPHRSURJSA-N 417.650 4.187 30 1 HIEF O=C(CCc1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12)ON1C(=O)CCC1=O 587631701 IUGLZGXHYDHVKF-UHFFFAOYSA-N 414.820 4.167 30 1 HIEF C[C@H](C#N)Oc1ccc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963185647 RWDFEUXAIMDURI-AQQIJUCISA-N 424.806 4.338 30 1 HIEF COc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3)C(=O)c3ccccc32)cc1 1857621811 VXABOCGDPOQZQE-UHFFFAOYSA-N 418.474 4.066 30 1 HIEF O=C(c1ccc([N+](=O)[O-])o1)N1CCC(=NOCc2ccc(C(F)(F)F)cc2)CC1 1857651513 DZVGUHOBTORXIZ-UHFFFAOYSA-N 411.336 4.015 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@@H]2O[C@@]21C 2356705396 LRMWKBJDHOHUEZ-MCMLLFEOSA-N 402.575 4.032 30 1 HIEF COc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1 14977867 UWOVVXWNOFSGLE-UHFFFAOYSA-N 404.861 4.020 30 1 HIEF O=C1C(Cl)=C(Nc2ccc(C(F)(F)F)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 29050553 JSODHLOLUCEXKH-UHFFFAOYSA-N 418.762 4.432 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(Cl)ccc1F 102134500 VUHPPGIFJGFHHZ-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF COc1ccc2c(c1)NC1(CCN(C(=O)Nc3ccc(C#N)cc3)CC1)c1cccn1-2 299828258 IRNOMRBUIIXRDZ-UHFFFAOYSA-N 413.481 4.306 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(Br)c1F 587893862 HSQQTPBCMIDVSZ-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF Cc1cc2c(cc1F)[C@@](C)([C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)NCC2 962303249 VXHAORXZLZVRBJ-XLIONFOSSA-N 405.395 4.292 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 2356825519 HDWNCRCOUUAYQG-VKHMYHEASA-N 414.064 4.445 30 1 HIEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95897994 DWFLGULYSFVFLO-HJOGWXRNSA-N 417.484 4.252 30 1 HIEF CCCCCCCCOc1cccc(C(=O)Nc2cccc(C(=O)O)c2C(O)O)c1 261113672 ILJXKGSEIDVZMI-UHFFFAOYSA-N 415.486 4.360 30 1 HIEF N#Cc1cnc2c(c1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346783 NHNFQZHDYIZXCR-ZJSXRUAMSA-N 400.409 4.389 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587753673 WHFXOVBYAMTIBN-RHXQLXPWSA-N 407.239 4.054 30 1 HIEF Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893037 ROXIXURXRRYGMK-UHFFFAOYSA-N 419.205 4.444 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1I 587917294 GIBPXOGUWGAZKP-UHFFFAOYSA-N 404.034 4.401 30 1 HIEF Nc1ccc(C#Cc2ccc3nc(NC(=O)Nc4ccc(F)c(Cl)c4)cn3n2)cc1 1772624688 RSPKPWWYNCEHBZ-UHFFFAOYSA-N 420.835 4.148 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C(=O)[C@H]3O[C@]321 1772653783 YMKXLGWLAZZCSB-LXIAFDNVSA-N 424.537 4.058 30 1 HIEF CC(C)=CC(=O)O[C@@]12C=C[C@@](C)(O1)[C@H](O)C[C@@H]1C(C)=CC(=O)[C@H](C(C)C)[C@@H]1C=C2C 2356792715 KBWWWLPFKYNUAB-RKDFPSAISA-N 414.542 4.282 30 1 HIEF CC(=Nc1ccc(C(=O)O)c(O)c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356823758 GOPLJZRODGZINO-UHFFFAOYSA-N 414.417 4.241 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccs1 82231118 GIWCDOJDPKANIO-NOKVRTKVSA-N 403.500 4.153 30 1 HIEF COc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587728868 BMWMIFFBJKWPLS-FKIZINRSSA-N 419.294 4.297 30 1 HIEF CCc1nnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587881936 GQGSYUFNEAWQHB-UHFFFAOYSA-N 414.292 4.316 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C(=O)O)c(Cl)c1 587891907 HYXUTBAFGCQIPC-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF CC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 2356320594 SQLIUCAXJYQFID-DTAAKRQUSA-N 423.391 4.458 30 1 HIEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3cc(C)on3)cc(C#N)c21 34630553 DIZODUHWOBOAMK-HSZRJFAPSA-N 423.469 4.266 30 1 HIEF Cc1ccc(N2CCCC2=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879896 JSTIGUQLYPTWBU-UHFFFAOYSA-N 415.320 4.139 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1I 587917891 VKXOAXDVWGZQKU-UHFFFAOYSA-N 413.598 4.261 30 1 HIEF Cc1ccccc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1 29047436 GXQMEGDUUBFCFH-UHFFFAOYSA-N 400.482 4.131 30 1 HIEF C=CCO[C@@H]1C[C@H]2C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3C(=O)N2C1 8297925 IXXOILHDNJMPQZ-APWZRJJASA-N 416.399 4.110 30 1 HIEF biogenic CCOc1ccccc1C(=O)C1=C(O)C(=O)N(C[C@H](C)O)[C@H]1c1ccc(C(C)C)cc1 71315813 WZLWEWPBYALHJR-AOMKIAJQSA-N 423.509 4.168 30 1 HIEF CC[C@H](C)[C@H](C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 85994797 RVOHRYJJXCFNQS-YEJXKQKISA-N 403.434 4.436 30 1 HIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(C(F)(F)F)c2)ccc1O 261192986 ZVURMUCQBPLFJF-YPCIICBESA-N 406.356 4.380 30 1 HIEF CC(C)NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894015 OSJMIZFVKFAGIK-UHFFFAOYSA-N 407.316 4.341 30 1 HIEF COC1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)C=C1C(C)(C)C 587602163 XBJWKAJSHNOFHM-YKSBVNFPSA-N 406.434 4.178 30 1 HIEF N#Cc1c(-c2ccccc2)c(NCC(=O)NCc2ccco2)n2c(Cl)cccc12 40762655 IGMYYDZDXOEORM-UHFFFAOYSA-N 404.857 4.453 30 1 HIEF C/C(O)=N\c1cccc(-c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)c1 82082615 CVDZZKSWOBGDSE-UHFFFAOYSA-N 406.467 4.075 30 1 HIEF COc1ccc(/C=C/C(=O)c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)cc1 169312726 SJXHZOULLUDLJX-LFYBBSHMSA-N 407.426 4.083 30 1 HIEF CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2cc(C)ccc12 653816507 YIHBFHZPLOCRAY-CSKARUKUSA-N 423.465 4.346 30 1 HIEF CC(C)C/N=C(/N)c1ccc(Nc2nc3ccc(C(=N)NCC(C)C)cc3[nH]2)cc1 653823174 RWMFFPSNLWABTQ-UHFFFAOYSA-N 405.550 4.239 30 1 HIEF CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C 1857657001 PTGOTPQKWVPYRY-GFCCVEGCSA-N 400.471 4.281 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)C1=CC(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]1C(=O)O[C@H]2c1ccoc1 2356637302 OOPNHFXNRIYYCO-DAVJFCAASA-N 422.477 4.243 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 58533425 OUOTWPPGMFPYRH-QLEBVIRHSA-N 412.551 4.404 30 1 HIEF N#Cc1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356300758 XNLBGWAPSBXQAA-QFBILLFUSA-N 418.394 4.192 30 1 HIEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(Cl)cc1 35270789 DJLHUFQQCHZLEK-OAQYLSRUSA-N 424.884 4.113 30 1 HIEF CC(=O)O/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21 40565837 JQTSWJNERFDSNU-CJLVFECKSA-N 412.243 4.048 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(O)c1 587893160 VKWQWIQOVQRWOM-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF Cc1c([C@@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cnn1C 961779571 UFQOTJYIZAHNKN-XMMPIXPASA-N 421.545 4.037 30 1 HIEF Cc1cn(-c2c(-c3cc(-c4ccco4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 169327792 DSZZWTNRCUTCEX-UHFFFAOYSA-N 421.464 4.451 30 1 HIEF Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F 72112523 IMEJRZIOJSKZQW-ZHACJKMWSA-N 413.468 4.305 30 1 HIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(F)cc4F)o3)CC2)c1 73277930 RJCXUWGINNNWJI-UHFFFAOYSA-N 420.459 4.436 30 1 HIEF COc1cccc(-c2nc3ccc(/N=C(\O)c4ccc(OC)c(OC)c4)cn3n2)c1 82082039 XKLJBPMWXXKVFL-UHFFFAOYSA-N 404.426 4.058 30 1 HIEF Cc1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl 473228790 NSKODODBDGYAAG-UHFFFAOYSA-N 418.837 4.042 30 1 HIEF CCOC(=O)[C@@H]([C@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-] 587105110 OUHUJAHKIGRFCT-OYHNWAKOSA-N 416.433 4.075 30 1 HIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccccn2)cc1 1857566561 LLQCJCGTYMDJOR-UHFFFAOYSA-N 407.518 4.286 30 1 HIEF O=C1C=CC=C/C1=C1/C[C@H](c2ccc(Br)cc2)N(C(=O)c2ccccc2)N1 103918358 HRNLFQNSHQUYFD-LNEUUDGLSA-N 421.294 4.490 30 3 HIEF C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 14686383 LDTUOQZIWNHMNQ-NRIGLSGDSA-N 424.493 4.094 30 1 HIEF N/C(=N\c1ccc2c(c1)Cc1cc(/N=C(\N)c3ccccn3)ccc1-2)c1ccccn1 28467799 HBUUBXCHPTXLDI-UHFFFAOYSA-N 404.477 4.122 30 1 HIEF C#Cc1ccc(CNc2nc(-c3cccc(C)n3)c(C3=CC=C4OCO[C@H]4C3)[nH]2)cc1 45245262 DGKVCONOXMSDLY-QFIPXVFZSA-N 410.477 4.417 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C#N)cc1)(c1c(N)sc3c1CCC3)O2 587415835 YVHZNJQHZCZTBX-DEOSSOPVSA-N 415.518 4.490 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747648 PCUZAODNTXMGBL-LNSDYSHSSA-N 407.239 4.054 30 1 HIEF Cc1nc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890251 XHPWYNYKJDZULT-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF C=C(C)Cn1c(SCC(=O)c2nccs2)nc2sc3c(c2c1=O)CCCC3 653723946 SDFGBCXXCJDWKA-UHFFFAOYSA-N 417.581 4.344 30 1 HIEF O=C(O)C[C@@H]1S/C(=N\N=C\c2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O 29038227 RIKYSEZUWDJHTI-GIMGGBHWSA-N 422.293 4.307 30 1 HIEF CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(N(C)C)cc1 45226502 SROXNUIIFMARNA-UHFFFAOYSA-N 408.487 4.352 30 1 HIEF C=C(C)[C@H]1C=Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 95486066 BVFMAGRNJQHBSP-HVETUWLQSA-N 406.434 4.174 30 1 HIEF biogenic,in-vitro C=CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)c1ccc(O)cc1 95572672 JTZBUKCUXBESPP-FQEVSTJZSA-N 415.371 4.153 30 1 HIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 103543778 ZLGBCKIBPYKXTO-PJCCXHTNSA-N 420.259 4.159 30 1 HIEF C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)SCCNC(C)=O)[C@H]1C[C@H]3O 205255329 TYSIZTKCMZPPFU-ULLHZWNJSA-N 419.631 4.322 30 1 HIEF C=CCc1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587004142 ZWFAAWSCLFHTEC-UHFFFAOYSA-N 412.287 4.022 30 1 HIEF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CC#N 587572422 PFALOHSCDZLUMK-URXFXBBRSA-N 401.418 4.344 30 1 HIEF C[C@H]1COc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2OC1 587888571 NXQSLYPMXAAFCU-AWEZNQCLSA-N 404.293 4.111 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccnc1OC1CN(C(=O)OC(C)(C)C)C1 587903038 INAQBGAPKQFVDN-UHFFFAOYSA-N 414.889 4.142 30 1 HIEF CC(C)CCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)O 2356789945 DXJZGXIOGGAYLX-LEWJYISDSA-N 418.530 4.274 30 1 HIEF C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)ccc2O1 104007403 CDTSEVVXCHBJCF-YIKJEKFOSA-N 421.474 4.286 30 3 HIEF Oc1ccccc1/C=N/[C@H]1Oc2ccccc2C[C@H]1c1noc(-c2ccccc2O)n1 103190013 MEOFSNXEMDQWQG-RXBBZWJXSA-N 413.433 4.312 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)C3CCCC3)cc2)cc1 113410662 STOFYCBEKHDGFK-IBGZPJMESA-N 402.538 4.168 30 1 HIEF CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OCCO)CN(C)[C@H]1C2 195232086 GNCCTFUVUQSYFH-NWSQWKLXSA-N 412.574 4.107 30 1 HIEF CCCCCCC[C@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587482581 OVFRQSXLKBXNHW-BXKMTCNYSA-N 414.498 4.136 30 1 HIEF COC1=CC(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587812702 RKMUZWRFPLDCLT-PRWKNARSSA-N 402.263 4.093 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587844921 PLLVHCZDAUNJPL-DYBLOJMWSA-N 406.324 4.250 30 1 HIEF CSc1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587897309 ZXWBSSAXPVXNKC-UHFFFAOYSA-N 416.333 4.369 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nnc(C(=O)O)c2C(F)(F)F)c1 587914419 FRNIKQLXXGDPQP-UHFFFAOYSA-N 421.762 4.046 30 1 HIEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1nc(B2OC(C)(C)C(C)(C)O2)ccc1F 963228077 KPINUWGIAMSBEJ-OPAMFIHVSA-N 410.342 4.266 30 1 HIEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@@]21NCCc2cccc(Cl)c21 963391489 UVOWLZMECFTJSR-OAQYLSRUSA-N 409.276 4.386 30 1 HIEF O=C(NCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1 36380716 PIGCMQJSUGPKFX-UHFFFAOYSA-N 405.504 4.477 30 3 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNCCCC)c(OC)c1 43450390 VCVJMNPVBTVVTK-NRFANRHFSA-N 422.610 4.191 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2cnc3ccccc3n2)N1 587777899 JOLCBARYMMHEDR-STYXZAMGSA-N 414.278 4.089 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(=O)O)CCC2)cc1 587883422 KTXXRNJADBAVLH-UHFFFAOYSA-N 416.304 4.210 30 1 HIEF C[C@](O)(Cn1ccc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857557217 WNQATINAZOHLAP-IBGZPJMESA-N 405.351 4.061 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccccc1F)=CCC[C@@]1(C)O[C@@H]21 1857616527 VQQPJKOMYRYSFO-VGNZETRYSA-N 412.457 4.138 30 1 HIEF CC(=CCC[C@]1(C)O[C@@H]1C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356687624 VIUNEGYJQLVYDH-JSXNVLRUSA-N 424.493 4.334 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055584 DOVHGQYQZWHOKF-SJLPKXTDSA-N 406.244 4.254 30 1 HIEF N#Cc1cncc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)c1 45285485 PNNGZISXBRFXQE-UHFFFAOYSA-N 404.543 4.080 30 1 HIEF Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1ccc(NC(=O)c4ccccc4)cc1)C3=CC2=O 100955975 BBAIMCJCOYNCGR-QYBDOPJKSA-N 423.472 4.069 30 1 HIEF CC(=O)O[C@H]1C[C@]2(O[C@@H]2C[C@@]2(C)[C@@H]3CCC=C[C@@]3(C)CC[C@H]2C)[C@@H](OC(C)=O)O1 253633531 HZLOGZGIGYPTFC-PYKBOOCMSA-N 406.519 4.122 30 1 HIEF CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1nccc(OC)c1C#N)CC2=O 587472105 YDTHPRZHGGJPMB-OAQYLSRUSA-N 403.438 4.117 30 1 HIEF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC#N 587733081 NOQLTCQUMMCGLS-VOJFVSQTSA-N 405.267 4.123 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC2CC2)c1[N+](=O)[O-] 587877602 PQDVKHNYKHWBFZ-UHFFFAOYSA-N 418.280 4.186 30 1 HIEF CC(=O)O[C@]1(C)CCC(=O)C(C)=C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@@](C)(OC(C)=O)[C@H]21 2356500101 NOLWVVAWLQNHLJ-UMDGBXCOSA-N 420.546 4.005 30 1 HIEF COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)C(C)C)cc2-c2ccc(C)cc2)cc1 28111248 ZVDSMRYFBHDLKP-IBGZPJMESA-N 417.509 4.470 30 1 HIEF COc1cc(Nc2cncc(Oc3cccc(/C(C)=N/O)c3)n2)cc(OC)c1OC 40939508 NAVHOFSJYNBOKP-DHRITJCHSA-N 410.430 4.237 30 1 HIEF Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(C)c1 95571764 QGZZOLYBKOPLFD-QFIPXVFZSA-N 415.493 4.169 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2CO)s1 95897957 DMIBQWPMQUMUTI-XPWALMASSA-N 417.509 4.101 30 1 HIEF COc1ccc(NC(=O)CSc2nccc(Oc3c(C)cc(C#N)cc3C)n2)cc1 473112365 CRLARIRNSZBEBL-UHFFFAOYSA-N 420.494 4.497 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] 587261750 HPJRTEIDORMKSE-UHFFFAOYSA-N 409.345 4.231 30 1 HIEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccc(OC)cc1 13816977 REEXVPIVQWLERM-RUZDIDTESA-N 423.509 4.259 30 3 HIEF Cc1ccc(C(=O)O)cc1-n1c(/C=C/c2ccc(C#N)cc2)nc2ccccc2c1=O 1857552933 VQLSQMWCDSQHKX-ACCUITESSA-N 407.429 4.434 30 1 HIEF CCOC(=O)C1=C(C)N/C(=C/c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)C1=O 95586434 CJZWTMGJSBFKKO-NTEUORMPSA-N 422.428 4.488 30 1 HIEF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(C#N)c2[nH]1 587140073 BFUQGZZWLFEGIX-KRWDZBQOSA-N 420.897 4.293 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2sc(N)c3C#N)N1 587853825 OCRINEQNAWZQFG-YYSFKGJASA-N 406.324 4.218 30 1 HIEF N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)C(F)(F)F)CC1 1857581711 DCAAPPQAAPSMIP-ROUUACIJSA-N 421.850 4.317 30 1 HIEF COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)cc1Br 2356306019 ABDNZVLMUGFUGT-UHFFFAOYSA-N 407.260 4.380 30 1 HIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(COC(C)=O)[C@H]1CC(=O)c1ccoc1 15166186 FZBHSCLJFMTBCI-HMNCIZAVSA-N 402.487 4.348 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nccc(C(=O)O)c2s1 587898869 NYHZQXVNBQVSRP-UHFFFAOYSA-N 419.289 4.012 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cn2)c2ccc(Cl)cc12 1857560730 RGHKWMVTDDSXCB-HKUYNNGSSA-N 403.265 4.154 30 1 HIEF C=C(C)[C@@H](O)Cc1c(O)c(C(=O)CCC)c(O)c2c(-c3ccccc3)cc(=O)oc12 13334638 FFAHYNUSDBSEHW-SFHVURJKSA-N 408.450 4.334 30 1 HIEF biogenic CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN=[N+]=[N-] 49051673 JTQCHQZKSMFKCS-UHFFFAOYSA-N 410.425 4.380 30 1 HIEF Cc1c(C(=O)/C=C/NO)sc2sc(C(=O)/C=C/NO)c(-c3ccccc3)c12 299819323 BYLAOODRNLDMLZ-FIFLTTCUSA-N 400.481 4.289 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2c(c1)C(=O)CCO2 587885904 GNEHAPPDKBGYTJ-UHFFFAOYSA-N 422.695 4.322 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2c(Cl)ncnc12 587898921 POAJWAOERIGQMB-UHFFFAOYSA-N 410.713 4.362 30 1 HIEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C 2356306301 KAMUTWKVVVPQOA-CLSPMLFPSA-N 404.547 4.340 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@@H](C=CC=Cc1cccc(O)c1C(=O)O)[C@H](C)OC 2356581146 MWINYPFHEXRIRI-ZDUSMZPESA-N 400.471 4.004 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)C1=CC(=O)C=C1[C@@H]2CC[C@]2(C)[C@H]1C(=O)O[C@H]2c1ccoc1 2356637304 OOPNHFXNRIYYCO-VTGFCRIDSA-N 422.477 4.243 30 1 HIEF COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(C(F)(F)F)cc1)C2=O 28477148 ISNUPNOIAAACBH-UHFFFAOYSA-N 415.776 4.495 30 1 HIEF COc1ccc2c(c1)c(SC(C)C)c(/C(O)=N/c1nn[nH]n1)n2-c1ccccc1 28768670 KYKXDMAKHOEKKO-UHFFFAOYSA-N 408.487 4.289 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@@H]2c1ccccc1Cl 66123575 SDWZTYCDQNBWEY-TZIWHRDSSA-N 423.896 4.422 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3Cc4ccccc4C3)cc2)cc1 113410650 QDZJCRPCBQNLCC-FQEVSTJZSA-N 422.528 4.310 30 1 HIEF CCN(CCC(C)C)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12 143505254 IEAMUOCPTZTLQZ-ZHACJKMWSA-N 406.530 4.388 30 1 HIEF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(C)c(C#N)c4)[nH]c3c2)cc1 587187255 GBFFOMOWKHQIBM-UHFFFAOYSA-N 418.478 4.219 30 1 HIEF CC(=CCC[C@]1(C)O[C@@H]1C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356687625 VIUNEGYJQLVYDH-LROSEOONSA-N 424.493 4.334 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC=C)[C@H]1c1ccc(OC)c(OC)c1 20028362 AIMGUYPTZIWYHL-DQVIVYRFSA-N 413.470 4.237 30 1 HIEF CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OCCO)CN(C)[C@H]1C2 58577376 GNCCTFUVUQSYFH-RRPUWOKSSA-N 412.574 4.107 30 1 HIEF Cc1cccc(C)c1N(C)c1ccc(C(=O)NCCCCCCC(=O)NO)c(F)c1 118359876 VNVQUWKRTFODFB-UHFFFAOYSA-N 415.509 4.396 30 1 HIEF Cc1csc([C@@](O)(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C(F)(F)F)n1 587095304 ZYUKRBCUKKBSOH-ZDUSSCGKSA-N 413.318 4.478 30 1 HIEF C[C@@]1(c2ccc(C#N)c(S)n2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955864 MWBOBYSJJBHLRD-LJQANCHMSA-N 419.472 4.176 30 1 HIEF COc1cc([C@@]2(COC(=O)C=Cc3ccccc3)CO2)c(OC(=O)C(C)C)cc1C 2356573497 PDXLMFXZQYBQIS-XMMPIXPASA-N 410.466 4.047 30 1 HIEF O=C(Cc1ccccc1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@H]2CO 95877393 PKNBENUQPLCKNO-WSHBGFIESA-N 422.528 4.005 30 1 HIEF CN[C@@H]1CCC[C@H](n2cc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)n2)C1 100411271 NMCMBEJKNQYJAZ-CVWUYQJVSA-N 401.514 4.440 30 1 HIEF CCOC(=O)[C@@H]([C@@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-] 587105108 OUHUJAHKIGRFCT-IVZQSRNASA-N 416.433 4.075 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587748699 VVPQQCPZHBPRAX-ADLMAVQZSA-N 404.239 4.188 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)c(F)cc(F)c1F 587893614 ZLSYGFWUOWLIGM-UHFFFAOYSA-N 404.190 4.455 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(C(=O)O)nsc2c1 587898580 JHUHMAZGLFSOON-UHFFFAOYSA-N 419.289 4.012 30 1 HIEF O=C1/C(=N\c2cccc3ccccc23)c2cc(Cl)ccc2N1CCN1CCOCC1 89454972 ALQISWGNLKTFQH-RWEWTDSWSA-N 419.912 4.293 30 1 HIEF CCCCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094903 XIOFWXBRLXTMQD-XUGGCNTGSA-O 414.607 4.307 30 1 HIEF in-vitro C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)nn1 299826997 OELPPJFPCIHUNX-UHFFFAOYSA-N 404.857 4.087 30 1 HIEF N#Cc1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006346 LEVFBBZKCUDIGC-UHFFFAOYSA-N 405.255 4.074 30 1 HIEF CC(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 2356525710 ZKMLHGBCVKDJBY-PLIUIKSYSA-N 416.602 4.447 30 1 HIEF CC(=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O)CC[C@@]1(C)CCC=C(C)[C@H]1C 2356655195 ZSZJXLIMGWEGIK-WAIKUNEKSA-N 401.503 4.008 30 1 HIEF CC(C)=CC[C@]12C/C=C(\C)COc3cccc4c3C(=O)[C@](C(=O)C=C1C)(C2=O)[C@@H]4O 13405678 BZRFHSYEMGWQQT-JUHZRESKSA-N 406.478 4.072 30 1 HIEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O 13558035 PWFARXSGRUQKRX-HSZRJFAPSA-N 417.417 4.379 30 1 HIEF CC(C)(C)c1ccc(C/N=C(/S)OCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 28462729 APFIDENWRMYFTD-UHFFFAOYSA-N 424.563 4.497 30 1 HIEF CCC#CCOC(=O)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082546 CHGUUGCCOLJNAR-KRWDZBQOSA-N 404.919 4.175 30 1 HIEF Cc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1 95581806 YTSAZXIMKZVEEQ-UHFFFAOYSA-N 410.537 4.265 30 1 HIEF C/C(CC(=O)Nc1nnc(/C=C/c2ccccc2)s1)=N\c1ccc([N+](=O)[O-])cn1 103194025 PPGJQCLXUOYUNY-FPQBULDBSA-N 408.443 4.133 30 1 HIEF CCn1cc([C@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cn1 961792698 ZNNOEWBWTHBFIA-XMMPIXPASA-N 421.545 4.212 30 1 HIEF CCNC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@H]1C#Cc1ccccc1 26578120 LAUAHTKVQCTPPE-PCOHFRABSA-N 414.505 4.482 30 1 HIEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)ccc1O 40861274 VWMQDAQETDMMEI-VQHVLOKHSA-N 415.492 4.159 30 1 HIEF COc1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1C 473200941 LTMJRGRABWLMSI-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF CC(C)OC1=C(Cl)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587329797 MBGMXUKDSFSACZ-IERDGZPVSA-N 402.805 4.087 30 1 HIEF COc1ccc([C@]2([C@H](F)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587721803 QBAWHOGYIAXOKV-YARKZXGKSA-N 407.258 4.236 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ncccn2)cc1 587885882 FTIACHKJAPACMH-UHFFFAOYSA-N 412.276 4.286 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(O)c([N+](=O)[O-])cc(Br)c1F 587914651 FUMHYTXCPADHKX-UHFFFAOYSA-N 400.587 4.264 30 1 HIEF CSCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1 653916424 WXSVWOAFBMDBOY-VXKWHMMOSA-N 423.582 4.260 30 1 HIEF CCOC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1cccc(N(C)C)c1 13783153 LPSZZSHPYZRHNS-YFNKSVMNSA-N 421.493 4.048 30 1 HIEF CC(C)(C)C(=O)OC[C@]1(CO)C/C(=C\CCCCCCCCCCC=O)C(=O)O1 45394017 JGLVKZVWVLTNNE-CMYVBNMBSA-N 410.551 4.280 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2F)c2cccc(OC)c12 101699904 VHLTXPGJAPSEAN-ZDLGFXPLSA-N 415.392 4.164 30 1 HIEF CCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCS(=O)(=O)CCC[N+](C)(C)C 201552523 VKOKWIDUTKJROE-NHCUHLMSSA-N 418.664 4.350 30 1 HIEF CC(C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587878204 RGRIWPXQIJEKGU-UHFFFAOYSA-N 401.293 4.363 30 1 HIEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)ccn1 1772618889 KXEZFWXJCYKCIC-NYYWCZLTSA-N 403.394 4.038 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2nc3ccccc3o2)c2ccc(Cl)cc12 1857616651 BNPGJHSPCUEGCI-KKSFZXQISA-N 408.841 4.247 30 1 HIEF 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(C)=O 2356574089 NBNQZOYMSZEVNS-FPRKQHEISA-N 406.563 4.420 30 1 HIEF Cc1ccc(C(=O)c2c3n(c(=N)c4c(F)c(C#N)c(F)c(Cl)c24)CCCN3)cc1 102826174 BTXSQXVBEBBZCK-UHFFFAOYSA-N 412.827 4.279 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12 169293286 DLHXLPYBWGMTLH-OXGGUCRWSA-N 416.514 4.361 30 1 HIEF C=CCN(CC=C)C(=O)c1cccc([C@H]2SCC(=O)N2c2ccccc2OC)c1 169342683 FNXVRIQLKLFTDU-HSZRJFAPSA-N 408.523 4.288 30 1 HIEF Brc1ccnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586907219 ABGJMDIFRDJKHI-QGZVFWFLSA-N 406.324 4.370 30 1 HIEF COc1cc(OC)cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587731010 HFDDZDNBVQVCSF-FKIZINRSSA-N 419.294 4.297 30 1 HIEF COc1cc2c(cc1OC)[C@](C)(CCc1ccc(OC[C@H]3CO3)cc1)N(C)[C@H](C)C2 962625675 FLTKZTXQCJCMEN-SAQVGAHLSA-N 411.542 4.206 30 1 HIEF CCCCc1c(OC)cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c1O 1857591858 YGIMGQXXPNYGDY-ZHACJKMWSA-N 424.541 4.058 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C=O)Cc1cc(C(=O)OC)c(O)c(OC)c1O 2356789987 DZEFMOSHABHQAP-FEFWFVRSSA-N 416.514 4.413 30 1 HIEF Cc1cc(C[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 71296837 NSVPCOJYAFJBQX-FQEVSTJZSA-N 404.501 4.248 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207556 LRSHZOKZKASEDM-WMZOPIPTSA-N 406.244 4.254 30 1 HIEF O=[N+]([O-])c1ccc(/N=C/c2ccc(/C=N/c3ccc([N+](=O)[O-])cc3O)cc2)c(O)c1 12403165 CASZHSJGQIQPFU-XHQRYOPUSA-N 406.354 4.415 30 1 HIEF CCCCCCCCc1ccc(-c2c[nH]c([C@](C)(N)COP(=O)(O)O)n2)cc1 38149358 MACKQKJDRGTJQY-HXUWFJFHSA-N 409.467 4.263 30 1 HIEF N#Cc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2 473082511 JBTNQIRSIMLEKM-UHFFFAOYSA-N 423.831 4.480 30 1 HIEF N#Cc1nc(Cl)cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12 586965280 HTFAPBRQFUVWMR-UHFFFAOYSA-N 421.917 4.292 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2nc3ccccc3[nH]2)N1 587804590 RPNXWTYWGAXGKI-ZEWFUEFWSA-N 402.267 4.023 30 1 HIEF CC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1C[C@H]1CC2=CC(=O)C=CC2=C1O 1857538024 MSGCCJOTRQRVSD-IBGZPJMESA-O 406.889 4.318 30 1 HIEF O=C1C(=O)c2ccccc2C2=C1C[C@H](c1cn(-c3ccc(Cl)c(Cl)c3)nn1)O2 1857765978 AVADMJJTJWMQJM-QGZVFWFLSA-N 412.232 4.212 30 1 HIEF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NCCC#N)cc1 4043383 JNFKDQOCPUQVLZ-ISKFKSNPSA-N 412.493 4.027 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@@H]3CC[C@]12C 40810478 MYXJVSPEMIHFKQ-RLPCNMPTSA-N 413.606 4.084 30 1 HIEF COc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1 96271601 IWXLDWRRKUFTRK-UHFFFAOYSA-N 409.467 4.172 30 1 HIEF C[C@]1([C@@H](C#N)c2nc3ccccc3[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587816 ICWDKXKYOZULHJ-IJHUGTEESA-N 411.417 4.296 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2cccc(CC(=O)O)c2N)cc1 587905286 OVAAHKXMWKOEBQ-UHFFFAOYSA-N 419.864 4.189 30 1 HIEF CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1)CCC(=O)C(C)C 2356517173 ADVQUGFWSPNWGG-YENTXNKWSA-N 414.542 4.222 30 1 HIEF CC(=CC=C1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@](C)(C=O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356619796 UJWSJDPROGMLGL-ODEUANHOSA-N 416.558 4.243 30 1 HIEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccncc1 36381507 ZJYRMUGECNXRCG-UHFFFAOYSA-N 401.447 4.237 30 3 HIEF COc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1 53243100 TZBYWAOIGVRBLI-UHFFFAOYSA-N 406.492 4.119 30 1 HIEF C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C\c1ccco1 100056261 VPSUPNVJUMMGOX-MQBAJZHUSA-N 418.316 4.105 30 1 HIEF CC(C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccccc1 473105468 SJSZIOGBCPNYSG-UHFFFAOYSA-N 404.466 4.414 30 1 HIEF C=CCNc1nc(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587849500 ADYWJZYXTRNUCT-MGNBDDOMSA-N 410.356 4.749 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(C(F)(F)F)c1 587891989 VEDSVBRDAXMKLM-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF COC(=O)[C@@H]1[C@@H](C)C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 169302547 XCSCJYCLDJDKOT-VJVNRECMSA-N 414.542 4.239 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(C#N)cc3)CC2)N1 587764990 BANWYZGFDDGHHW-CQSZACIVSA-N 414.322 4.490 30 1 HIEF Cc1cc(C(=O)O)cc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878141 OUHPZIUZASUZIX-UHFFFAOYSA-N 410.684 4.364 30 1 HIEF O=C(O)CCCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878872 BNMMKZIHOKGTIZ-UHFFFAOYSA-N 404.293 4.111 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)C2CC2)c1 587881821 COWAIUOSGRLLDB-UHFFFAOYSA-N 401.293 4.052 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 20028996 RGEAXXYTQNLHHS-IIPCUNGYSA-N 403.500 4.073 30 1 HIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cc(OC)c(OC)c(OC)c1 103543508 IUMMPPZSCCOQLM-HXUWFJFHSA-N 413.470 4.250 30 1 HIEF Cc1cccc(-c2[nH]c(CNc3cccc(CC#N)c3)nc2-c2ccc3ncnn3c2)n1 113390119 ZHNIIDZRMBVNFC-UHFFFAOYSA-N 420.480 4.168 30 1 HIEF O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccccc3)cc2-c2ccc(F)cc2)o1 116537457 PRGIDXCMQOBJCD-UHFFFAOYSA-N 419.412 4.130 30 1 HIEF Ic1cnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586902308 XXUZRIKDCATUEX-UHFFFAOYSA-N 411.202 4.222 30 1 HIEF N#Cc1nc(Cl)cc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c12 587117291 RHSVQHJJBMOVOX-UHFFFAOYSA-N 415.206 4.472 30 1 HIEF COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC#N 587733079 NOQLTCQUMMCGLS-ADLMAVQZSA-N 405.267 4.123 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc([N+](=O)[O-])cc2c1 587888053 FKRMROPPEGQVCQ-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893179 WICBLYIDUMASGA-UHFFFAOYSA-N 417.214 4.126 30 1 HIEF O=C(O)CCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897827 XAUFEJNBWAPYHW-UHFFFAOYSA-N 410.322 4.173 30 1 HIEF O=C(/C=C/c1ccc(O)cc1O)c1ccc(C(=O)/C=C/c2ccc(O)cc2O)cc1 1772622057 JDOZJICSLNJLTO-MKICQXMISA-N 402.402 4.301 30 1 HIEF O=C1C=CC2(C=C1)OC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N2c1ccccc1 1857599176 WXSLUKIGEXUZED-KRWDZBQOSA-N 413.395 4.319 30 1 HIEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 1857648383 AQERSDRUFFXJBX-NRFANRHFSA-N 408.885 4.446 30 1 HIEF C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(CCC[C@@]3(C)COC(=O)CC(=O)OC)[C@H]2CC1 2356548818 GMVLPNUKNBYSLA-CSWUKUHYSA-N 404.547 4.199 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@]1(O)C[C@H](OC(C)=O)O[C@@H]1OC(C)=O 2356768906 XHYWPKBCOYBKDD-PAOFXSTHSA-N 420.546 4.271 30 1 HIEF O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccccc1)Cc1ccccc1 1539712 OZZFIASWBWOQRN-DEOSSOPVSA-N 410.517 4.496 30 1 HIEF C=CCN(C(=O)CN1C(=O)[C@@H](C)N=C(c2ccccc2)c2ccccc21)c1ccccc1 4972159 XEEZDVZPPSZYGH-HXUWFJFHSA-N 423.516 4.478 30 1 HIEF O=C1NCC/C(=N\Nc2ccc(C(F)(F)F)cn2)c2c1[nH]c1ccc(Cl)cc21 70460231 IOOSJTXJIHIVRD-LGJNPRDNSA-N 407.783 4.185 30 1 HIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5OC)CC4)[C@H]3C[C@H]12 82051561 XPFOUNMBEZRCMG-QCWXEWEASA-N 424.585 4.131 30 1 HIEF Cn1cncc1C(=O)NCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F 95574606 FFDQKCDLDOCDBW-UHFFFAOYSA-N 419.243 4.460 30 1 HIEF CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCF)cc2)nn2c(C)cc(C)nc12 103240831 GPADGNPNLIWTEG-UHFFFAOYSA-N 406.505 4.135 30 1 HIEF COc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)c1OC 169721908 KXWMABLGFVTSAK-LUQKVYGDSA-N 402.450 4.335 30 1 HIEF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)[C@@H](OC(C)=O)C[C@]2(C)C(C)=C(O)C(=O)C[C@@H]21 238737154 ABLXGHDHVCQUPU-BAINDKLWSA-N 408.535 4.371 30 1 HIEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#Cc2cncnc2)cc1 587588564 TUTXWFUJGNPDBA-JYFHCDHNSA-N 420.424 4.285 30 1 HIEF C=CCNc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587611702 JJCQJYPMRAWPRS-VGOFRKELSA-N 408.479 4.632 30 1 HIEF COc1cc(/C(O)=N/c2ccc3nc(-c4ccccc4)nn3c2)cc(OC)c1OC 82081835 SHXPCWACZZDMRK-UHFFFAOYSA-N 404.426 4.058 30 1 HIEF CCCCCCC[C@@H](O)C(=O)CCCC[C@@H]1Cc2cc(OC)cc(O)c2C(=O)O1 85965880 UYACOTYLXNTPEA-IEBWSBKVSA-N 406.519 4.333 30 1 HIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(Br)cc1F)[C@@H](C2)C3=O 587427209 QYQORKGCHRWZSF-IFXJQAMLSA-N 402.219 4.153 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1SCC(=O)O 587897185 UEDFUPABPGKFAH-UHFFFAOYSA-N 422.333 4.189 30 1 HIEF N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@@H](C(=O)O)c1ccccc1 13558041 FNGMUDVQNLIJNQ-JOCHJYFZSA-N 403.390 4.071 30 1 HIEF N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1 14977875 MXHVKVPLTDAATO-UHFFFAOYSA-N 419.286 4.121 30 1 HIEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2ccccc2)N[C@@H]3c2ccccc2)N1 253673025 BWKBENSALDRHJU-JYAXBFRTSA-N 404.539 4.064 30 1 HIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587792611 PNUGPYYROCTTLX-SBKAZYGRSA-N 418.310 4.427 30 1 HIEF NNc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587879970 ADMKAAHMWFCLHQ-UHFFFAOYSA-N 417.123 4.296 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1 587880914 GQHQXRUAKOVDSU-UHFFFAOYSA-N 418.280 4.186 30 1 HIEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc2n1C(C)C 587889463 LMDHDZWIPZDQNV-UHFFFAOYSA-N 415.324 4.338 30 1 HIEF Cn1c(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2C#N)cc2ccccc21 1772619168 FXICMQDSZFNZSW-UHFFFAOYSA-N 408.465 4.005 30 1 HIEF COc1ccc(-c2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1OC 1857628949 OUGBBVPYJAEYDC-BQYQJAHWSA-N 424.453 4.016 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C2)[C@H]1OC(=O)C(C)=CC 2356663284 AARCBQSVLWIXHM-HCIKLWIJSA-N 400.515 4.413 30 1 HIEF Cc1nnc2n1-c1sc(C#Cc3ccccn3)cc1C(c1ccccc1Cl)=NC2 13821414 NTXIFGGWEOLGTP-UHFFFAOYSA-N 415.909 4.436 30 1 HIEF COc1ccc(N2C(=O)c3c(C)c(OC)cc(O)c3[C@@H]2c2ccc(CS)o2)cc1 28950909 NYQBWNZAZQBAFQ-NRFANRHFSA-N 411.479 4.490 30 1 HIEF Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C#CCO)c3ccccc32)cc1 66260256 VXKOFBSNLUGDRD-UHFFFAOYSA-N 401.487 4.198 30 1 HIEF N#C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95795542 PRBBIZVBSLZQHJ-VABKMULXSA-N 407.489 4.187 30 1 HIEF COc1ccccc1NC(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(C#N)c2)cc1 100092485 IWGIXMVXLWSABF-FVRPBGSPSA-N 424.504 4.206 30 1 HIEF N/C(=N\O)c1nccc(CCCCCNc2c3c(nc4ccccc24)CCCC3)c1O 169310259 LPKVJHQXFQVUKO-UHFFFAOYSA-N 419.529 4.134 30 1 HIEF CCOC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253685726 LRSXFYOAJNXUJV-CKLGPGBSSA-N 424.537 4.015 30 1 HIEF O=C1C=C[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(C(F)(F)F)=C1 962951334 GMPDEDAKBUVFPE-SFHVURJKSA-N 417.349 4.180 30 1 HIEF C[C@@]1(CCC#N)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963009965 FLRSFOBKYGXWQT-AUSIDOKSSA-N 421.884 4.492 30 1 HIEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC#N)c1cccc(Br)c1 963603195 BHPWXSXHFBNYEM-RBZFPXEDSA-N 401.304 4.158 30 1 HIEF C[C@@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1cccc2ccccc12 82065355 WMHMFUHKCVYKDN-MBSDFSHPSA-N 415.493 4.268 30 1 HIEF C=C(C(=O)NCc1cn([C@H]2C=CCCC2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248208 ZSSLMXZWHXMRAV-MTOHEIAKSA-N 408.546 4.073 30 1 HIEF C=CCc1cccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c12 587185536 LADMWKHAXSRXEX-HNNXBMFYSA-N 403.267 4.139 30 1 HIEF CC[C@@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587882602 HNBPGJZDRURQOL-KRWDZBQOSA-N 418.320 4.357 30 1 HIEF CC1(C)OB(c2cc([C@]3(C)c4c(F)cccc4C[C@H]4CCCN43)cs2)OC1(C)C 963111266 RVPGRSZKQSKZPJ-UZUQRXQVSA-N 413.367 4.470 30 1 HIEF N#Cc1ccc(=N[C@H]2CC[C@H](S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)[nH]c1 1857767919 JJORRBCYBDRPQU-AFARHQOCSA-N 417.534 4.239 30 1 HIEF CC(=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O)CC[C@@]1(C)CCC=C(C)[C@@H]1C 2356655194 ZSZJXLIMGWEGIK-QMHKHESXSA-N 401.503 4.008 30 1 HIEF COC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 199721280 FGXPKUSYTFAEMV-ZJSXRUAMSA-N 403.503 4.356 30 3 HIEF Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc(C#N)cc2)n1 587579655 FEPHMCCKOPEQLC-PXDATVDWSA-N 423.428 4.367 30 1 HIEF COc1c(C)c([C@]2(C)O[C@@H]2C(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]23)oc(=O)c1C 2356723453 JSVLNARHSWZARV-HDGYCZNDSA-N 416.514 4.107 30 1 HIEF CC(C)(C)c1ccccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)c(F)c1 13672912 PTPZKVXCVOYCIG-UHFFFAOYSA-N 423.579 4.070 30 1 HIEF N#Cc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)cn1 45193830 BCTVMHNYVZZVSI-UHFFFAOYSA-N 423.520 4.221 30 1 HIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 101654729 OFYUZPWLCXXTLS-DVSFFSCISA-N 412.530 4.387 30 1 HIEF CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)[nH]n1 299865737 UJUZRMBAWBBJKR-UHFFFAOYSA-N 405.527 4.277 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnc(Cl)nc2c1 587886895 UHIWIXSBODNMIL-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(CO)CC[C@@H]2O[C@]21C 2356575968 ISSYTMWXBGIZDF-WIVXBSKCSA-N 418.574 4.404 30 1 HIEF CC(=CC=C1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@@](C)(C=O)CCC[C@]21C 2356619795 UJWSJDPROGMLGL-BAGHNYGDSA-N 416.558 4.243 30 1 HIEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCc3c[nH]c4ccccc34)[C@@H]2CC1 141171541 FZGGDDNHSAVVGO-GZNXVHHBSA-N 408.542 4.136 30 1 HIEF Cc1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473201195 WRKYSYKVMFIVAF-UHFFFAOYSA-N 401.394 4.133 30 1 HIEF N#Cc1cc2c(nc1N)Oc1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587510570 LQIUPLIJQGUFNZ-RUZDIDTESA-N 409.445 4.429 30 1 HIEF Cc1cc2c(cc1F)[C@@](C)([C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)NCC2 962303246 VXHAORXZLZVRBJ-PXNSSMCTSA-N 405.395 4.292 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 2356721949 UDHOXNJMTJQGIO-BFUOFWGJSA-N 416.470 4.207 30 1 HIEF Cc1oc(-c2ccccc2)nc1/C=C/C(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29490021 KBLGANDHCYIZSU-YVNCXZRQSA-N 418.474 4.440 30 1 HIEF CC1(C)[C@@H](O)CC[C@]2(C)Oc3c(C(=O)/C=C/c4ccc(O)cc4)ccc(O)c3C[C@H]12 38797687 QWEMHRHZLRHHEN-SDSYFDTESA-N 408.494 4.485 30 1 HIEF N/N=C\c1cc(=O)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12 73157883 SLUVHHLQCRCOHE-WGARJPEWSA-N 400.434 4.244 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N(C)c3ccccc3)c2)cc1 113411671 QCPPNULSNHUTOE-FQEVSTJZSA-N 410.517 4.430 30 1 HIEF C=CCN(C(=O)c1cccc(N2C(=O)[C@H]3CC=C[C@@H](C)[C@@H]3C2=O)c1)c1ccccc1 169300557 OWIRVDYTDOCNAH-WTNAPCKOSA-N 400.478 4.221 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cnc1S 587891869 QORDNIQTOCZADX-UHFFFAOYSA-N 419.255 4.406 30 1 HIEF NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893183 WIYNKNANIFTCPE-UHFFFAOYSA-N 415.242 4.181 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Cn2ccnc2)c1 587896057 NBPTYIDAXOFLKA-UHFFFAOYSA-N 416.283 4.088 30 1 HIEF CSc1n[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587896461 NFSJEIQKPJOIRL-UHFFFAOYSA-N 404.322 4.302 30 1 HIEF C[C@H](C#N)Oc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963185651 RWDFEUXAIMDURI-YZOQQBSESA-N 424.806 4.338 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(C(=O)c2sccc2C)c2ccc(Cl)cc12 1857607972 PVBKFPNZJHROAE-DOTOQJQBSA-N 401.871 4.116 30 1 HIEF CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(C)cc2C)nn1C 103173209 VSLZYCZHWCEEDP-XTCLZLMSSA-N 421.497 4.115 30 1 HIEF Cc1ccc(/C(=N/O)NCc2ccccn2)c(Oc2c(F)c(F)cc(F)c2F)n1 72184737 UISWUNUFBFKRRU-UHFFFAOYSA-N 406.339 4.059 30 1 HIEF CO[C@@]12O[C@H](C)[C@@H](C)C1=C(C)C(=O)C1=C2Oc2cc(O)c(C)c3c2[C@H]1O[C@H](C)[C@H]3C 40862957 YWUROUQKOJZPEJ-ZPLCETTNSA-N 412.482 4.207 30 1 HIEF CC(C)OC1=C(Cl)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587329800 MBGMXUKDSFSACZ-IIBYNOLFSA-N 402.805 4.087 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc3c2OCCO3)N1 587729143 BTSCCDRROMVQEZ-MPBGBICISA-N 417.278 4.051 30 1 HIEF CC1=CC(=O)C(Br)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587680397 IUFMYUAQKNJICC-FVMDXXJSSA-N 415.100 4.126 30 1 HIEF CCn1cc([C@@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cn1 961792694 ZNNOEWBWTHBFIA-DEOSSOPVSA-N 421.545 4.212 30 1 HIEF O=C(O)CCCCO/N=C(/c1ccccc1)[C@@H](Cc1ccc(F)cc1)n1ccnc1 13738906 AFEOYNXQWALUNY-IHNLPELVSA-N 409.461 4.482 30 1 HIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2sccc2-c2ccc(F)cc2Cl)C1 1857540783 PREGBQMYUWWRAB-YSRRJJCPSA-N 410.898 4.355 30 1 HIEF CCc1c(C#N)c(S)nc2c1[C@]1(CC(C)(C)C2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453843 UMYZRUSOIXRXBG-VOIUYBSRSA-N 420.534 4.428 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2OCCCO2)c1 587882405 YKTWOSXJECEOHM-UHFFFAOYSA-N 404.293 4.139 30 1 HIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(C)C)c1 587882714 KXSBYEMATFEFCC-UHFFFAOYSA-N 406.309 4.500 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 587904945 FNOHYWXSRPCDJZ-KLDKWKSESA-N 403.865 4.060 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N)c1I 587918060 YXWJWNDBOJKBIL-UHFFFAOYSA-N 401.606 4.074 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O 1857629667 DBMARRQLSJJYJE-YLSJZSDLSA-N 420.546 4.091 30 1 HIEF C=C(C)[C@@H]1C=Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 2356707944 BVFMAGRNJQHBSP-SSKFGXFMSA-N 406.434 4.174 30 1 HIEF COCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(OC)c(Br)c1 8682062 KDTDAJDICNDUFT-QPJJXVBHSA-N 407.260 4.345 30 1 HIEF COc1ccc([C@@H]2C[C@H]2Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC 28952948 QXCMDZIVRFFBKH-MAUKXSAKSA-N 405.454 4.109 30 1 HIEF C/C(=N\N)[C@H](CN1CCCCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807356 WROAEXIOBUXXSI-FZGSHFNCSA-N 419.525 4.067 30 1 HIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 104005629 SPGTXFAWTIUCIJ-VLBGROSNSA-N 423.465 4.181 30 1 HIEF COc1cc2c(cc1OC)[C@](C)(CCc1ccc(OC[C@@H]3CO3)cc1)N(C)[C@H](C)C2 962625677 FLTKZTXQCJCMEN-ZIYZLLSTSA-N 411.542 4.206 30 1 HIEF C[C@]1(CC#N)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963034266 YVRCGVJBYPPDST-GCJKJVERSA-N 407.857 4.102 30 1 HIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857617966 XUIDHJGYGBHHNQ-AWEZNQCLSA-N 419.890 4.195 30 1 HIEF CSc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1 40405572 USGPDRIRJBSDMM-NRFANRHFSA-N 423.586 4.287 30 1 HIEF N#Cc1cc(Br)c2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc2c1 587082369 PJNDALDJGVVCOA-UHFFFAOYSA-N 403.667 4.451 30 1 HIEF COC(=O)c1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c(F)c1Nc1ccccc1 587187167 CSQAVHKGGWOZTL-UHFFFAOYSA-N 402.385 4.476 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)ccc(C#N)c2N(C)C)N1 587718821 JSNQFCDKDRYZCT-MLCYQJTMSA-N 406.274 4.289 30 1 HIEF Nc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879887 JMUMCCRLWVYVMB-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF CCCCC=C[C@H](C)C=CC=C(C)[C@@H]1[C@H](OC(C)=O)C=C(COCC)C(=O)[C@@H]1O 2356785813 XQZWTTZTWBNIEU-MWWCJSOGSA-N 404.547 4.326 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2cccc(Cl)c2)ccc1-c1csc2ccccc12 29040155 NITCBSHSCPHXOA-UHFFFAOYSA-N 408.914 4.490 30 1 HIEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(OC3CCCC3)C[C@H]1C)C2=O 73295859 IBMQOJDGKKQEKI-FIKIJFGZSA-N 406.862 4.123 30 1 HIEF Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1cc(Cl)cc(Cl)c1 95572815 OESIAWWQMKIOHQ-UHFFFAOYSA-N 421.259 4.341 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587718908 JZOKJMQCLLOMBW-WNWIJWBNSA-N 408.202 4.131 30 1 HIEF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC#N 587732339 LHFJLCWWJWHROI-NSPYISDASA-N 405.267 4.123 30 1 HIEF CC(=O)Nc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880319 WTZISVDWHXSUMY-UHFFFAOYSA-N 409.700 4.316 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc3ncnc(NN)c3s2)cc1 587920435 HRFBUPXVWQOSDG-UHFFFAOYSA-N 406.898 4.706 30 1 HIEF O=C1C2=C(O[C@H](c3cn(-c4cc(Cl)ccc4Cl)nn3)C2)C(=O)c2ccccc21 1857654007 FOVGSFNMRLLSHW-KRWDZBQOSA-N 412.232 4.369 30 1 HIEF C=C(C)[C@H](O)Cc1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@H]4O 2356392542 FWZVIXCVUFFFJG-LBUQITIBSA-N 422.477 4.058 30 1 HIEF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC(=O)[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)cc1 2356420462 BQXSOAYEWFDUTC-NMTNEYKDSA-N 400.515 4.333 30 1 HIEF CC(=O)OC[C@H]1[C@@H]([C@@H]2C(=O)C=C[C@@H]2C)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356470602 HFGVWWLMUPWMCM-LXGAWTIMSA-N 402.531 4.427 30 1 HIEF C=CCO[C@H]1[C@@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCC=C 28572131 KCYFFSOBOBWHTG-MBJZRRMBSA-N 408.494 4.383 30 1 HIEF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@@](C)(C=O)CCC[C@]21C 2356433225 BILUXNZIXILZTL-ITGPFWQLSA-N 418.574 4.118 30 1 HIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@@H](C)[C@]2(CCc1ccoc1)COC(C)=O 15156153 HTXNZQUWCOFYPW-OXAARKQPSA-N 418.530 4.067 30 1 HIEF biogenic CN(C)CCOc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090356 SDIIOPKSBKVPHD-UHFFFAOYSA-N 423.279 4.428 30 1 HIEF COC(=O)C1CCN(c2cccc(C#Cc3cc(Cl)ccc3OC)c2C#N)CC1 587900823 VFCGITTYJKGEBP-UHFFFAOYSA-N 408.885 4.009 30 1 HIEF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC#N 587732342 LHFJLCWWJWHROI-WYRIXSBYSA-N 405.267 4.123 30 1 HIEF C[C@H]1CSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@H]1N 587899184 VRHREAGXQSPNDR-ZSEKCTLFSA-N 419.377 4.445 30 1 HIEF N#Cc1cc(F)c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963197897 UQCFNHLSNVWPOC-BLLLJJGKSA-N 416.733 4.197 30 1 HIEF CC(C)O/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 29044077 VBFBOJPZZPXTID-IPBVOBEMSA-N 419.464 4.098 30 1 HIEF N#CCc1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40712719 NSUCNFMDWHTGIQ-FWVUHSSSSA-N 416.264 4.350 30 1 HIEF CNc1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1 102828900 QGTJEMFVTMPFID-HSTATMNNSA-N 412.492 4.406 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N(C)c3ccccc3)c2)cc1 113411674 QCPPNULSNHUTOE-HXUWFJFHSA-N 410.517 4.430 30 1 HIEF C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]45O[C@@]25CC[C@@H]1C3 525915090 AARCBQSVLWIXHM-UUAPFTGXSA-N 400.515 4.413 30 1 HIEF biogenic C#CCOc1c(CC=C)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587442068 OCZVAVHNEVWNRV-DVECYGJZSA-N 404.462 4.323 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587720098 MNRSWUMSNBVTAQ-RBHXEPJQSA-N 408.202 4.131 30 1 HIEF Cc1cc(OCC#N)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878288 WCUCSFUONZLUPY-UHFFFAOYSA-N 401.293 4.223 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nncc(Cl)c2c1 587886991 YQUSWLXHGNQEON-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1ccc([C@]2(C#N)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962953142 KOKHJCGAPKOWDC-NRFANRHFSA-N 402.416 4.133 30 1 HIEF N#Cc1cc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2cn1 144348075 KIBQLULQTUHBJZ-UHFFFAOYSA-N 420.467 4.208 30 1 HIEF CCc1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194489 MPROQFOXFDBGLK-UHFFFAOYSA-N 415.421 4.387 30 1 HIEF C#CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587792017 KSXPLEFNZQPNCX-MPBGBICISA-N 404.279 4.232 30 1 HIEF C[C@]1(c2cccc(OC[C@H]3CO3)c2)NC2(CC2)Cc2ccc(Br)cc21 961319359 IATJGCICXOUDES-AZUAARDMSA-N 400.316 4.169 30 1 HIEF COc1ccc(OC)c(C#Cc2ccc(OC)c(C(=O)NCCc3ccccc3)c2)c1 13518043 PZCIEFSMXZCTDU-UHFFFAOYSA-N 415.489 4.085 30 1 HIEF CC(C)C[C@H](C(=O)N(CC#N)OC(=O)C(F)(F)F)c1cccc(-c2ccncc2)c1 34804725 CNLRAYSXYSIRHX-SFHVURJKSA-N 419.403 4.251 30 1 HIEF N#CCCCCn1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccccc21 38142808 AAIJIYICDRGDDO-UHFFFAOYSA-N 412.497 4.199 30 1 HIEF Cc1ccccc1N/C(=N\C#N)N[C@@H](NC(=O)CCCc1ccccc1)C(C)(C)C 40951600 XXPHSXHVTAUNJP-JOCHJYFZSA-N 405.546 4.345 30 1 HIEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc(C)c1C#N 473194484 LUSFRPDHKDBGKU-UHFFFAOYSA-N 422.441 4.174 30 1 HIEF C#CCOc1ccc(OC)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587790197 GJWRTVDTSNACEZ-FKIZINRSSA-N 404.279 4.232 30 1 HIEF Cc1ccc(-c2ncncc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587880627 UYFLQNUTJYOPQC-UHFFFAOYSA-N 410.304 4.469 30 1 HIEF CCC(CC)COc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772637319 NNEAEKDTWQJKNS-JFLMPSFJSA-N 410.522 4.353 30 1 HIEF CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 1857577094 UNZPLNBLCGACLU-BUHFOSPRSA-N 411.454 4.286 30 1 HIEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3OC(C)=O 2356337113 VVIUOIJWOANYOG-PLOVCHRTSA-N 402.531 4.239 30 1 HIEF CN1[C@H]2CC[C@@H]1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C2=C/c1ccc([N+](=O)[O-])cc1 20115701 MXGMMFCSROVAHU-LZIHZRPDSA-N 405.410 4.016 30 1 HIEF CC(C)=C[C@H]1O[C@@](C)(CC[C@@H]2OC(=O)C=C2C)C2=C1[C@@H](C)[C@@H]1CC[C@H](C)[C@]1(O)C2=O 143161423 AYOLWPDKLHMJJC-PJEMTPROSA-N 414.542 4.055 30 1 HIEF COCCNc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] 587262103 OGXVYXTUTPLJOH-UHFFFAOYSA-N 405.336 4.087 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]nc(Cl)c2cc1F 587895660 JBRRPUPQEJIJBJ-UHFFFAOYSA-N 410.663 4.373 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2NCCS2)cc1 587898794 NLRVJCYWJHNZNL-FQEVSTJZSA-N 405.350 4.039 30 1 HIEF O=c1c2c3c(sc2ncn1/N=C/c1ccc(F)cc1)CN(Cc1ccccc1)CC3 653776530 AQSCUBOKVBHEJQ-RPPGKUMJSA-N 418.497 4.038 30 1 HIEF COC1=C(OC)[C@]2(c3ccccc3C1=O)c1ccsc1CCN2Cc1ccco1 962712676 VSHWNJOXLFAWRT-QHCPKHFHSA-N 407.491 4.344 30 1 HIEF CC(=O)OC[C@H]1[C@@H]([C@H]2C(=O)C=C[C@@H]2C)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356470601 HFGVWWLMUPWMCM-LMCMVNPASA-N 402.531 4.427 30 1 HIEF C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)ccc2O1 104007418 CDTSEVVXCHBJCF-BZAMHKDRSA-N 421.474 4.286 30 3 HIEF C=CCO[C@H]1CN(C(=O)OC)[C@@H](c2ccccc2Br)C[C@H]1OCC=C 199735504 VPGYNYBGCHVWEJ-KURKYZTESA-N 410.308 4.105 30 3 HIEF CCO/N=C1/CN=C(C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569239 UPIKUOCRYXUJJS-MXAYSNPKSA-N 411.346 4.223 30 1 HIEF CN[C@@H]1CCC[C@H](n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)C1 40973956 NMCMBEJKNQYJAZ-VBSVLOKRSA-N 401.514 4.440 30 1 HIEF Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C(=O)C(F)(F)C(F)(F)F)s1 103293636 NOHGPIBCAFKDQT-KSEXSDGBSA-N 404.282 4.491 30 1 HIEF CCCN(Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12)CC1CC1 136855176 WWOVFSRTNSQFHP-ZHACJKMWSA-N 404.514 4.142 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2csnn2)cc1 587899244 YIPVHWZNKHMHIZ-UHFFFAOYSA-N 416.333 4.417 30 1 HIEF CC(=O)Nc1ccc(/N=C/c2c(C)nn(-c3ccc(Br)cc3)c2O)cc1 104690913 PSCKBMKMSVTJNG-SRZZPIQSSA-N 413.275 4.358 30 1 HIEF CCCO/N=C/c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1 28390734 ATEXAUPVXUETRY-NCELDCMTSA-N 410.518 4.333 30 1 HIEF N#Cc1cccc(C(=O)Nc2cccc(Nc3cc4c(cc3Cl)C(=O)NC4=O)c2)c1 73164143 LCKAUCGMDOLLMT-UHFFFAOYSA-N 416.824 4.091 30 1 HIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(Oc2ccccc2)=CC(=O)C[C@H]1C 40423746 MLXKTDAOIYKXDM-IPQOISQHSA-N 414.841 4.243 30 1 HIEF C=C[C@](C)(C[C@@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 169299207 SXAJAPVZHLKXDP-ZQRMPTRQSA-N 416.514 4.486 30 1 HIEF COc1ccc(OC)c([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3OC(=N)[C@@H]2C#N)c1 169690861 CDRXZZRSXRDUPY-WIYYLYMNSA-N 402.454 4.148 30 1 HIEF CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccsc2)cc1 59259822 ZYOVDHXSZVBINT-UDWIEESQSA-N 424.547 4.446 30 1 HIEF Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1cc(Cl)cc(Cl)c1 34775653 VQBNLMLYUVICKA-UHFFFAOYSA-N 403.269 4.202 30 1 HIEF CC#Cc1ccc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1 223566288 LNHBNRHZKHIMAL-PKOBYXMFSA-N 409.358 4.090 30 1 HIEF Cc1nc(SCC(=O)O)c(C#N)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531276 HHUCMJHRMYZZLC-HSZRJFAPSA-N 422.506 4.198 30 1 HIEF COC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)sc2[nH]1 587898719 LMPHSSMDNWWDNN-UHFFFAOYSA-N 421.305 4.033 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ncnc(Cl)c2s1 587899240 YFQJQYZNSUNALS-UHFFFAOYSA-N 410.713 4.362 30 1 HIEF CC(C)(C)OC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587882174 NVICVGFCYFMXJG-UHFFFAOYSA-N 419.308 4.054 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc2c(I)n[nH]c12 587917292 GGQKVPGUOYAESS-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296432 CPJSFJCEJKWGCL-FUHWJXTLSA-N 406.244 4.254 30 1 HIEF CC[C@@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215616 BYXAGCCQDSIWHH-BMSTUJASSA-N 406.611 4.139 30 1 HIEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1cccc2ccccc12 29244830 XDZFLVUHADAPKO-IFMALSPDSA-N 418.518 4.147 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 29402861 NXDONCXLPWAONO-RXOZFGASSA-N 416.583 4.005 30 1 HIEF COc1cc(Nc2cncc(Oc3ccc4c(c3)/C(=N/O)CC4)n2)cc(OC)c1OC 40413483 FZQWMQMBTDLUTB-YZSQISJMSA-N 422.441 4.163 30 1 HIEF CCCCCCCCCCCCCC[C@H](COS(C)(=O)=O)OS(C)(=O)=O 43439796 BPRXFXLMUYYFSK-GOSISDBHSA-N 414.630 4.399 30 1 HIEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95897944 QAQICSDMPHQURL-DSNGMDLFSA-N 416.496 4.250 30 1 HIEF CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cccnc5)cc4c32)cc1 210257387 LSNCVXRDSDKEFL-UHFFFAOYSA-N 422.444 4.288 30 1 HIEF COC(=O)c1c(Cl)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877723 STAXBVDHLDTRJW-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF Cc1nn([C@@H]2CCCCO2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881257 JJNPFPCRKZJDHI-NRFANRHFSA-N 420.340 4.216 30 1 HIEF N#Cc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951771 MBVMUJLUEAVVFH-UHFFFAOYSA-N 408.364 4.139 30 1 HIEF N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517734 TXTNFQGMYBODBW-KBMIEXCESA-N 416.477 4.062 30 1 HIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587795517 XXYRNXQZKJILBU-FVINQWEUSA-N 418.310 4.427 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)CCCO2 587884441 LAVHEMRZJVGMRH-UHFFFAOYSA-N 402.277 4.059 30 1 HIEF COC(=O)c1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587890078 OAELCEIOZSQSAY-UHFFFAOYSA-N 416.260 4.237 30 1 HIEF O=C1/C(=C\Nc2ccccc2F)[C@@]2(NCCc3nc4ccccn4c32)c2ccccc21 962981904 HETHINHXFXLPRH-XPGGBCAFSA-N 410.452 4.055 30 1 HIEF Cc1ccc(-n2ncc(C#N)c2NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1 1857648988 KYZUOKGWMBSELO-UHFFFAOYSA-N 404.813 4.065 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C2)[C@H]1OC(=O)CC(C)C 2356600573 PXIPKTGYZHWPMS-GYMDAYKYSA-N 402.531 4.493 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@H]5CC[C@@]4(C2)[C@H]1OC(=O)CC(C)C 2356600574 PXIPKTGYZHWPMS-OZAXPLPBSA-N 402.531 4.493 30 1 HIEF N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)c1 4238080 NZXRLSLOJGUBKL-QHCPKHFHSA-N 404.470 4.077 30 1 HIEF C#CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(CC)cc4[C@H]3CC[C@@]21C 29135372 NMRXHYNPPZLWKZ-VLXBDIDVSA-N 401.572 4.327 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(F)cc1 82231263 JQCDMIRMFIZVRY-TYXHBMPASA-N 415.461 4.231 30 1 HIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3C(O)=C[C@]12C 253688398 CVPOSBHEMUUIBP-REXJPTEDSA-N 400.515 4.174 30 1 HIEF CC1=C[C@@H]2O[C@]3(C=C(CO)[C@@H]2CC1=O)C[C@@](C)(CC1=CC(C)(C)CCC1)C[C@@H](O)O3 2356811379 BNXDWJTTYJUUGP-ZAPAEJDDSA-N 416.558 4.197 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 2356825518 HDWNCRCOUUAYQG-GSVOUGTGSA-N 414.064 4.445 30 1 HIEF C=C1C[C@@H]2O[C@@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@](C)(OC(C)=O)CCC1=O 140550978 YGYFFBRNBRPDNU-NSAVYLANSA-N 420.546 4.005 30 1 HIEF C=C(C(=O)OC)[C@H]1CC2=C(C)[C@@H](OC(=O)/C=C(\C)CC)CC[C@]2(C)C[C@H]1OC(C)=O 238754684 LDRZYGUMWIDMBB-MWLMASHZSA-N 418.530 4.442 30 1 HIEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC(C)=O 504815410 LGKXYJINYDGGMN-CCHLGUQTSA-N 416.514 4.076 30 1 HIEF biogenic CCOC(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883320 GOCPMMJSHIZEBW-FMIVXFBMSA-N 416.304 4.280 30 1 HIEF N#CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)C=CCO2 587888789 SGTUTRNHYDMSRL-UHFFFAOYSA-N 411.288 4.175 30 1 HIEF COc1cccc2c1N(CC#N)C=C[C@]21c2ccsc2CCN1Cc1cccn1C 962368288 ADMKSJQFWNFFKO-DEOSSOPVSA-N 416.550 4.254 30 1 HIEF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C#N)c12 1772598755 ACCGDLRUTZSFSS-CYBMUJFWSA-N 413.478 4.471 30 1 HIEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1 96272690 OEUFPEYJICKEDA-UHFFFAOYSA-N 421.906 4.182 30 1 HIEF COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)c(OC)c1OC 103167643 BLBSYERJPHHXIX-OAQYLSRUSA-N 404.466 4.216 30 1 HIEF C/C(=C\[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21)NCC#N 587758441 XEUBNQRGMSCBDC-ANWILWMDSA-N 414.322 4.383 30 1 HIEF CC(=O)OCc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 653869557 SGBZBHNLJHTHMH-BUHFOSPRSA-N 421.456 4.491 30 1 HIEF CCC1=C(C)C(=O)[C@]2(Cc3c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c3O2)O1 1857576725 AZOAONQAAZMPFC-HSZRJFAPSA-N 400.471 4.360 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]21C 2356644991 ZZEBQVDEECYCPL-QPOKNXQJSA-N 418.574 4.381 30 1 HIEF CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Br)cc2)C1=O 13559354 UFUSBHRZBUXBDY-UHFFFAOYSA-N 421.312 4.099 30 1 HIEF CS(=O)(=O)c1cccc(CNc2ccc3ncc(C#N)c(NC4CCCC4)c3c2)c1 28827291 PCBXSWZWBYIWIV-UHFFFAOYSA-N 420.538 4.477 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCCNCC2)ccc2[nH]ccc12 45374939 HFSXGAKDODZJBV-GORDUTHDSA-N 400.530 4.185 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@H](CO)N3)cc1 95869300 IJEHWEAQCRVLSA-OYDLWJJNSA-N 401.510 4.091 30 1 HIEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333412 GGJJSNVIISAHGK-ZAWDDGEUSA-N 423.484 4.464 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ncnc(O)c2cc1Cl 587886840 QVECZMQVIWGHCC-UHFFFAOYSA-N 420.683 4.006 30 1 HIEF COC(=O)C1CCN(Cc2cc(C#Cc3cc(Cl)ccc3OC)cs2)CC1 587918911 NFWTZMNUIXTWIO-UHFFFAOYSA-N 403.931 4.195 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C=C(C)CC)CC[C@]2(C)C[C@@H]1OC(C)=O 2356398071 LDRZYGUMWIDMBB-KKMBPYAXSA-N 418.530 4.442 30 1 HIEF CC(=Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1c(O)n(C)c2ccccc2c1=O 2356828673 IJTSJXSLNXJWTF-UHFFFAOYSA-N 422.440 4.160 30 1 HIEF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)/C(=N\O)C2 3927260 YVASKGYNFLBHEH-WQBDFVNYSA-N 414.571 4.033 30 1 HIEF N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238350 MAJHZJGNDLUWBC-UHFFFAOYSA-N 403.829 4.213 30 1 HIEF CCCCCCCCCCCCCC(=O)OC[C@]1(CO)C/C(=C\C(=O)OC)CO1 34800465 UJWNKQHYTRYFHD-QFXGEWDLSA-N 412.567 4.482 30 1 HIEF COc1cc(/C=C2\CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc(OC)c1 95598122 KCKFFUAUNCDZHZ-GDAWTGGTSA-N 412.507 4.327 30 1 HIEF CC(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 253793347 WQRLJNLBZCBCAP-XSXPJPJPSA-N 414.542 4.082 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(S)c(C#N)cc32)N1 587841409 AYELOKZSDBXTFW-DGIBIBHMSA-N 418.335 4.258 30 1 HIEF COc1cc(C[C@@H](O)c2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])cc1OC 653707158 KWUGJHZGSDKKSM-OAQYLSRUSA-N 404.422 4.427 30 1 HIEF O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 104004632 HNYJYTMTHKPEHS-YDJIHCHBSA-N 400.390 4.221 30 3 HIEF CCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)OC)C(=O)O 8681371 HMJJWFFZRCLIDN-UWJYYQICSA-N 402.528 4.157 30 1 HIEF biogenic CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399586 KTLYVMHWENVCAM-BNIZBNJNSA-N 406.998 4.336 30 1 HIEF COc1ccc(/N=C/c2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c(OC)c1 169688930 ZLNIBMFONGMJQK-AFUMVMLFSA-N 415.449 4.168 30 1 HIEF CC(C)c1cccc(NC(=O)c2cncc(N3CCc4nc(CS)ncc4C3)c2)c1 169710110 YGZVYCBHWRMAMB-UHFFFAOYSA-N 419.554 4.240 30 1 HIEF C#CCCCCCCCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1 473136258 OUSGGHVJIJZOQD-FYWRMAATSA-N 400.471 4.458 30 1 HIEF CC[C@@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884082 FHXQRPQEAQXAAX-GOSISDBHSA-N 404.293 4.282 30 1 HIEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC(F)(F)F)cc1)CCC3 28949341 YZRDXMYAPSLMTR-UHFFFAOYSA-N 423.441 4.450 30 1 HIEF N#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95667807 DZACXAACFGTRRI-VABKMULXSA-N 407.489 4.187 30 1 HIEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O 473172514 XGTWITMCYZSCAI-LSCVHKIXSA-N 418.232 4.066 30 1 HIEF COc1cc(OC)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572547 VVUVKLGACWCDAP-URXFXBBRSA-N 417.417 4.180 30 1 HIEF C#CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587792019 KSXPLEFNZQPNCX-YUNKPMOVSA-N 404.279 4.232 30 1 HIEF N#CCCC[C@]1(c2ccccc2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962668490 OYWQNLLDTXBGPO-JWQCQUIFSA-N 417.484 4.410 30 1 HIEF CC(C)Oc1ccc(Nc2ncc(C#N)c(=O)n2Cc2ccc(Cl)cc2)cc1F 1772589700 LMQGJOREBCDSAM-UHFFFAOYSA-N 412.852 4.487 30 1 HIEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(F)cc(F)cc5O[C@]431)C2=O 1857580733 YKNOSKGJUAUOSJ-SBFIGXDYSA-N 400.421 4.328 30 1 HIEF N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(OCc5ccccc5)ccc41)[C@@H]32 45384544 FFRYDEALICHNPO-WXFUMESZSA-N 401.462 4.019 30 1 HIEF CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1OCc1ccccc1F 72180408 DHKYQKYQDBZRKL-UHFFFAOYSA-N 409.461 4.432 30 1 HIEF Cc1cccc(-c2nc(CNc3ccc(C#N)cc3)cn2-c2ccc3c(c2)OCO3)n1 96285311 RZVZTOPSKVDMKI-UHFFFAOYSA-N 409.449 4.455 30 1 HIEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccn3)s2)c1 96937918 VZAGCRQJRXHJNZ-VULFUBBASA-N 418.482 4.014 30 1 HIEF N#CCCCn1cnc(N)c2nc(Sc3cc(C(F)(F)F)ccc3Cl)nc1-2 299859178 FIVMBKGDJDCAJO-UHFFFAOYSA-N 412.828 4.487 30 1 HIEF COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CC#N 587731528 IHMWDGGYERLGEJ-ODXCJYRJSA-N 403.295 4.461 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2nc3ccccc3[nH]2)N1 587804587 RPNXWTYWGAXGKI-SBOFIZKASA-N 402.267 4.023 30 1 HIEF O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1cc(Cl)cc(Cl)c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c1ccoc1)COC(C)=O 15156156 HTXNZQUWCOFYPW-NQTWHEGUSA-N 418.530 4.067 30 1 HIEF biogenic CC1=CC(=O)c2c(cc(C)c([C@@H](C)C3=C(C)C(=O)c4cccc(O)c4C3=O)c2O)C1=O 95911414 APOSECIMGPVABS-GFCCVEGCSA-N 416.429 4.231 30 1 HIEF biogenic,in-vitro Cc1nnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c2)o1 587893957 LUZYWRBYQJONCL-UHFFFAOYSA-N 418.255 4.201 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nc(N)sc2c1C 587898270 FAQWTKIUUBNHFY-UHFFFAOYSA-N 418.349 4.513 30 1 HIEF CN(Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C1CC1 587882217 PRMLFRSMDPBZDO-UHFFFAOYSA-N 401.337 4.298 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(F)(F)F)ccc1F 587891913 SDHXXVFCFOWEND-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF CC1(C)OB(c2cc([C@@]3(C)c4ccc(F)cc4C[C@H]4CCCN43)cs2)OC1(C)C 963099550 HZBRDIOTBPRUHH-JPYJTQIMSA-N 413.367 4.470 30 1 HIEF CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCS(=O)(=O)CCCN(C)C 201545357 UBILVGYXJJPQJD-PMACEKPBSA-N 403.629 4.206 30 1 HIEF C=CCc1ccc(OC)c(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)on2)c1 1857598465 JQJOHFGNOIMAQY-UHFFFAOYSA-N 413.518 4.131 30 1 HIEF C[C@](O)(CSc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857603874 ZMNFIQHTMVTHHO-KRWDZBQOSA-N 416.371 4.337 30 1 HIEF COc1ccc2cc1Oc1cc(ccc1OC)CC[C@H](OS(C)(=O)=O)CCCC2 1857610177 QDLWDJVXFDIWEJ-GOSISDBHSA-N 420.527 4.500 30 1 HIEF CCNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 14958248 ZMMPNYFGBHEUOV-UHFFFAOYSA-N 416.869 4.019 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587261517 CQGUPELQTZNWAC-UHFFFAOYSA-N 422.622 4.035 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587746915 IXHFEZGIFSSUSL-FKIZINRSSA-N 418.310 4.395 30 1 HIEF O=C(O)CCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897002 PGXHIXYVONUYPB-UHFFFAOYSA-N 422.333 4.271 30 1 HIEF COC(=O)[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897736 RIFZVHMWONUWLH-LBPRGKRZSA-N 410.322 4.042 30 1 HIEF Cc1noc(C)c1-c1cc(OCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1 653899225 OWSBKDHIXQTIHF-UHFFFAOYSA-N 408.454 4.244 30 1 HIEF O=C(COc1cccc(C(=O)/C=C/c2ccccc2)c1)Nc1ccc2c(c1)COC2=O 1857650205 JUMOSJFJWDXNTR-FMIVXFBMSA-N 413.429 4.271 30 1 HIEF COC1=C/C(=C/Nc2c(-c3ccc(O)c(OC)c3)nc3ccccn23)C(Cl)=CC1=O 59526503 CILKCDDZFYPGNZ-OWBHPGMISA-N 423.856 4.247 30 3 HIEF COC(=O)C1=C(c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)CCCC1 28347419 SLNHTBPPDHQUST-UHFFFAOYSA-N 418.497 4.355 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188708 ZQMYUEJYYSQCSA-ZVCMQJFSSA-N 414.590 4.029 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)ccc(C#N)c2N(C)C)N1 587717593 GGJJRDUSNIUCOO-XTZNXHDOSA-N 406.274 4.289 30 1 HIEF COC(=O)c1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587730600 GHZIUALYWZUVCC-FKIZINRSSA-N 417.278 4.066 30 1 HIEF CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587736008 YAQAWUULYZJHGH-KLRAXDNASA-N 411.315 4.067 30 1 HIEF C[C@H](Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587894333 GCYGFXACDIRHFL-CYBMUJFWSA-N 422.283 4.106 30 1 HIEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3cccc(OCc4ccccc4)c3)c2c1 1857618191 SAICEVOBDAZGEQ-UHFFFAOYSA-N 420.428 4.042 30 1 HIEF C=C[C@H]1C(C(=O)OCC)=CC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 34131566 XFLUVNOCCYKUEZ-VXKWHMMOSA-N 411.523 4.175 30 3 HIEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\[C@H]1C(=O)Nc2ccccc21 103155444 DHDXNHZWVZVDJK-AYCSXLNKSA-N 418.503 4.280 30 1 HIEF C[C@]1([C@H](C#N)c2nc3ccccc3[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587822 ICWDKXKYOZULHJ-ZNSVGSLASA-N 411.417 4.296 30 1 HIEF Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587880239 ULSGFIJCCUIUTP-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2C[C@@H]2C(=O)O)c(F)c1 587894120 ABQDYNKDKAPWPA-SJORKVTESA-N 420.267 4.031 30 1 HIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(CC(=O)O)c2)cc1 653885944 FRJKAMVYCPAYJN-OUKQBFOZSA-N 407.429 4.055 30 1 HIEF COc1ccc(Nc2ncnc3c2[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)O3)cc1 1772610678 QJSRGBOVFPFFHL-HXUWFJFHSA-N 415.449 4.466 30 1 HIEF C=C[C@]1(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1OC(C)=O 2356501853 OXLXWJXULUVNMW-VVOOZGPTSA-N 404.547 4.484 30 1 HIEF N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3cccs3)on2)c1 61902923 YOIMTVGNNUHDPC-QGZVFWFLSA-N 406.467 4.227 30 3 HIEF COc1ccc(-c2ccc(OC)c3c2C(=O)C(C)=CC3=O)c2c1C(=O)C=C(C)C2=O 86028682 MAMBVXICDHLVBH-UHFFFAOYSA-N 402.402 4.021 30 1 HIEF N#Cc1nc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2nc1C#N 587141235 ODPVWHOTOMPZSR-UHFFFAOYSA-N 404.405 4.334 30 1 HIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cncc(Br)c1)CC2=O 587458233 ICICBEUARVJKBC-IBGZPJMESA-N 401.260 4.277 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)ccc(C#N)c2N(C)C)N1 587718823 JSNQFCDKDRYZCT-XTZNXHDOSA-N 406.274 4.289 30 1 HIEF C/C(=C\[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21)NCC#N 587756671 RYVFEQSRRYXURT-WQFSCDLMSA-N 414.322 4.383 30 1 HIEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893751 BNLMGZGGXHQOOL-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@]2(NCCc3cc(C)c(F)cc32)[C@@H](C(C)(C)C)C1=O 962088156 CVYCDZGGQSVTQS-HYBUGGRVSA-N 401.522 4.236 30 1 HIEF NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1 1772570717 DEZNIYKGYCCRQK-QXMHVHEDSA-N 423.519 4.351 30 1 HIEF C=CCN1C[C@H]2[C@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC 84641249 QQZQNNAGLPTSFB-FBLLAGFSSA-N 422.569 4.234 30 1 HIEF Cc1cc2c(cc1Cl)[C@@]1(NCCc3cccc(-c4ccccc4)c31)[C@@H](C=O)C(=O)O2 962665407 HVPKIZWKDWWDOM-NBGIEHNGSA-N 417.892 4.439 30 1 HIEF CC1(C)Cc2nc(N)ncc2[C@@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963187051 HGMULBPSVOLEHP-JYFHCDHNSA-N 409.537 4.398 30 1 HIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)/C=C/c2ccccc2)c2ccc(Cl)cc12 1857617133 HAVDWYMAKXNKMU-VEONZFACSA-N 407.853 4.411 30 1 HIEF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCC#N 4152818 VFXPTFIUEHUXOT-JTHBVZDNSA-N 405.498 4.330 30 1 HIEF COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@](C)(O)[C@H]2C(C)=O)cc1OC 13151587 UKYUDHVJWJPQCG-SDHOMARFSA-N 423.509 4.103 30 1 HIEF N#Cc1ccccc1N1CCN(CCCC[C@]23CCCc4cccc(c42)NC3=O)CC1 13473682 NSFJLLMUNOWCNL-SANMLTNESA-N 414.553 4.077 30 1 HIEF Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(N)nc1 40917825 SNPDKUQCEJYMKU-UHFFFAOYSA-N 413.481 4.278 30 1 HIEF O=C(Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F)c1nonc1O 82153494 BHTRMMLATNDSFE-UHFFFAOYSA-N 421.228 4.270 30 1 HIEF CC(C)CNCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879677 ZHXLVKXABIYEAC-UHFFFAOYSA-N 403.353 4.449 30 1 HIEF CN(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880657 WHTMLEISJBLALK-UHFFFAOYSA-N 423.727 4.059 30 1 HIEF O=C(O)CSCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895572 DOINAUDXYXDMCY-UHFFFAOYSA-N 422.333 4.022 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1 587908959 GFXLHTTWNVCXAZ-UHFFFAOYSA-N 401.894 4.127 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N(C)C)cc1C(F)(F)F 587914102 XLFIEQZDJMCFMW-UHFFFAOYSA-N 417.836 4.018 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2cnc(Cl)s2)c2ccc(Cl)cc12 1857557077 VBZDPSFRHPHJBL-HOCLYGCPSA-N 409.294 4.216 30 1 HIEF CCCC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@@H](C)CO[C@]31C 2356609875 OHZHMWYSORYJOB-XTUOFFMNSA-N 402.531 4.008 30 1 HIEF C=C(C)[C@@H]1C=Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 2356707946 BVFMAGRNJQHBSP-WQTXXOFMSA-N 406.434 4.174 30 1 HIEF COc1ccc(/C=C/c2ccccc2C(=O)N[C@H](C=O)Cc2ccccc2)cc1OC 13441383 BUWSNTLOUSDRAJ-VKXNWWILSA-N 415.489 4.414 30 1 HIEF CC1CCN(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)CC1 82158798 FYVDMXAMXCSFPC-UHFFFAOYSA-N 411.509 4.499 30 1 HIEF CC(C)(C)c1[nH]nc2c1[C@H](c1ccc(OC(=O)c3ccco3)cc1)[C@@H](C#N)C(=N)O2 169688365 ZZVQBBBPXVEEIS-GDBMZVCRSA-N 404.426 4.161 30 1 HIEF C=C(NNc1ccccc1)[C@@H]1C(=O)OC(C)=C[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963117644 XMQNRVUYYUOVDD-HOKHCIIBSA-N 419.500 4.249 30 1 HIEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1cccc(/C=N/O)c1O)CC2 1772657345 KWJRGHWUUXXBOL-ZDXRRBIGSA-N 418.493 4.365 30 1 HIEF CC=C(C)[C@@H]1[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@H]2[C@H](CCC[C@H]2C)[C@@H]2O[C@]21C 2356412473 QVIXMXLKXIWYKD-CGPWUOHXSA-N 415.574 4.286 30 1 HIEF C=CCn1c(C)nc2cc(Nc3nc(N4CCOCC4)nc4ccccc34)ccc21 96909946 ISUXUWBWKZJTFB-UHFFFAOYSA-N 400.486 4.054 30 1 HIEF CO[C@@H]1C=C(C2=C[C@@H](OC)c3cc(C)cc(O)c3C2=O)C(=O)c2c(O)cc(C)cc21 238764982 BCJZNJYVRTUZBS-WOJBJXKFSA-N 406.434 4.035 30 1 HIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(C)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772634651 OLBLWKZFQAYPOM-XLJWXPPYSA-N 424.493 4.070 30 1 HIEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1C=C1NC(=O)[C@](C)(OC)NC1=O 2356322770 AVNKXDAAVWJWLH-VWLOTQADSA-N 421.541 4.090 30 1 HIEF Cc1ccc([C@H]2C/C(=N\N=C3/NC(=O)CS3)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45286689 HNDSGSZDBDIPTF-HRSAFBGKSA-N 406.555 4.290 30 1 HIEF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1 82159600 IUYICHYERIBNFE-UHFFFAOYSA-N 405.546 4.370 30 1 HIEF O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccccc3)ncnc2s1)NO 299824030 KNLORBGMXXAZTA-UHFFFAOYSA-N 413.503 4.219 30 1 HIEF NC1(c2ccc(Cl)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587879943 LXHJXAOFGJVKBP-UHFFFAOYSA-N 407.728 4.305 30 1 HIEF N#Cc1ccc([C@@]2(c3ccc(Br)cc3)NCCc3ccc(O)cc32)cc1 963343377 UXEQISZFMZJIRJ-QFIPXVFZSA-N 405.295 4.464 30 1 HIEF COc1ccc2cc([C@@H](C)c3nnc(S)n3/N=C/c3ccc(O)cc3)ccc2c1 1857764087 DVLQVUDXBQKALS-JMKVTYIUSA-N 404.495 4.468 30 1 HIEF C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@@]2(O)OC)[C@]1(C)C1CCCCC1 2356773111 RIDNOZZZTWVLPZ-REVLRCOSSA-N 412.570 4.295 30 1 HIEF C=C[C@@H]1c2ccccc2C=C(C(=O)OC)C(C(=O)OC)=CN1Cc1ccc(OC)cc1 100264368 YIBLGRGSJCAPMM-HSZRJFAPSA-N 419.477 4.051 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)Oc2ccc(Cl)cc2)N1 587700209 SEGNAOATXKGEOJ-APEXYLGGSA-N 412.686 4.463 30 1 HIEF CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)OC 587881256 RLQZLHNZLWBCNX-UHFFFAOYSA-N 404.293 4.053 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H](O)C(F)(F)F)c1 587892675 KSCGNESHZNIKDO-GOSISDBHSA-N 416.226 4.300 30 1 HIEF COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O 1857621656 OERQTKIAFUROPE-UHFFFAOYSA-N 405.281 4.361 30 1 HIEF C=C1C(=O)O[C@@H]2[C@H]1CC=C(COC(C)=O)CCC=C(C)CCC=C(C)[C@@H]2OC(C)=O 2356688622 GYBVFKFSUVDOEQ-RJGXRXQPSA-N 416.514 4.362 30 1 HIEF C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@H]1C 2356718663 BZEFQUTWHGLKRU-CIOGGABHSA-N 416.901 4.159 30 1 HIEF C=CCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(C[C@@H]2CC=CCC2)CC1 4172332 WJDKTEVHFQAXFP-MRXNPFEDSA-N 403.954 4.038 30 1 HIEF in-man CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(OCC(C)C)c1 44306684 XHSIYZXZOZZNBR-IBGZPJMESA-N 415.467 4.349 30 1 HIEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2cc(F)cc(F)c2)cc1 169312710 GQVIHJYFQWADHN-FARCUNLSSA-N 413.380 4.353 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C\C=C\[C@@H](C)/C=C\CC(C)C)[C@@H](O)C1=O 238781001 FDOULUQOWBCFGD-LCBXCHKZSA-N 404.547 4.182 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 587230029 DZVFEBNEARKEOA-UHFFFAOYSA-N 405.259 4.266 30 1 HIEF C=C[C@@H](C#CC#C[C@@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O 14616337 BAXRFCYMORJODF-BJKOFHAPSA-N 418.530 4.117 30 1 HIEF biogenic CCCCCCCN(CCCCCSc1nc(N)cc(=O)[nH]1)C(=O)NC(C)C 36331593 TWXRTUFZFBZVLC-UHFFFAOYSA-N 411.616 4.005 30 1 HIEF C=CCN(C)c1nc(NCc2cc(F)cc(F)c2)nc(Oc2ccc(OC)cc2)n1 82066331 MQCCNGGLYLZCCX-UHFFFAOYSA-N 413.428 4.185 30 1 HIEF Cc1nn(C)c(Oc2ccccc2C#N)c1C(=O)N1CCCC[C@@H]1c1cccnc1 95588211 PQAGJHIMXNSATK-LJQANCHMSA-N 401.470 4.155 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(F)(F)F)c(F)c1 587892044 WRYPGDROWPSIKA-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF O=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)[C@@H](S)Cc1ccccc1 1772657697 AWBTUFLIBNAAFC-QAPCUYQASA-N 407.329 4.193 30 1 HIEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C 22938793 ILKRGFKOTHKFFT-RNHFSVANSA-N 421.585 4.115 30 1 HIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(F)cc4)o3)CC2)c1 73277849 CMQSUVXDYSFEJT-UHFFFAOYSA-N 402.469 4.297 30 1 HIEF O=C(O)c1cccc2c1/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2 100445314 MMYAUGMNUBQGBT-QOCHGBHMSA-N 404.338 4.046 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC(=O)O 104007057 GVMHHLBORYNQOE-UNJZAIIMSA-N 419.433 4.122 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587261403 AYMZUDSSPJQWQQ-UHFFFAOYSA-N 422.622 4.035 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#CC(C)(C)O)s2)N1 587846824 IHWGXAQAFSFRBG-ADLMAVQZSA-N 408.336 4.396 30 1 HIEF CCCc1c(C(=O)O)nnn1Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904564 QETNUKUBFUBKHC-UHFFFAOYSA-N 409.873 4.039 30 1 HIEF Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CC#N 621485769 KQDGQFAJXYFAPK-UHFFFAOYSA-N 415.522 4.460 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@@H](C2=CN[C@H](N)C=C2)CC1 2356837367 LJOPNBKOKKKMKL-NLFFAJNJSA-N 424.541 4.098 30 1 HIEF CC(C)CN(C)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82159485 KJQJJUIMXSWANQ-ROUUACIJSA-N 405.546 4.226 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(OCn2ccc(C(=O)O)n2)c(Cl)c1 587902095 JKOMBUXUUYDRBT-UHFFFAOYSA-N 417.248 4.333 30 1 HIEF COc1ccc(Nc2ncnc3c2[C@H](c2ccncc2)C2=C(CCCC2=O)O3)cc1 1772588253 ZMBYXCIWTJTDIU-LJQANCHMSA-N 400.438 4.155 30 1 HIEF C[N+]1([C@H]2CCC3=C(C2)SC(=NC(=O)Nc2ccc(Cl)cc2)/C3=C(/N)O)CCC1 1772586019 KUIYAVIEXGVKTE-AWEZNQCLSA-O 419.958 4.402 30 1 HIEF Cc1ccc(C2=C(c3cnn[nH]3)C(=O)N[C@@](C#CCCC(C)C)(C(F)(F)F)C2)cc1 1772613209 KXTQWUHDYWZZAL-OAQYLSRUSA-N 416.447 4.285 30 1 HIEF C[C@H](NC(=O)CC#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1 1772603171 BYCPUTJCVIBCAN-MHECFPHRSA-N 419.525 4.224 30 1 HIEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)C/C(=N\N3C(=O)CNC3=S)C2(C)C)cc1 45347859 KVZPHMYTTUPMOS-SMZQYEGJSA-N 420.582 4.178 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744962 DRFLNFVORZJMHQ-ODXCJYRJSA-N 418.310 4.395 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(N2CCCCC2)c1 587883026 SDTMYFWPJICWKH-UHFFFAOYSA-N 417.336 4.400 30 1 HIEF CCCn1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886891 UCHAMASKEOWUKQ-UHFFFAOYSA-N 400.309 4.464 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc([C@@H]2CCCN2)c1 587896454 UQKXXAUOMHVDRQ-FQEVSTJZSA-N 405.300 4.267 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CO)[C@@H](OC(=O)C(C)=CC)[C@@H](O)C[C@]2(C)[C@H]1CCc1ccoc1 2356378190 ZHOWBEMYNKDACZ-GZNGGQNASA-N 416.558 4.442 30 1 HIEF COC(=O)C1CCN(/C(=N\O)c2ccc(Oc3cc(C)cc(C(C)C)c3)nc2)CC1 72186015 XGVINHAWAYDCDV-LVWGJNHUSA-N 411.502 4.327 30 1 HIEF CC(=O)N1C(=O)SC[C@H]1C(=O)/C=C/C[C@H]1CC[C@H](C)/C=C\CC/C(C)=C/C(=O)O1 169290748 FISAKOWYJDPHMO-XHEZSQOXSA-N 419.543 4.210 30 1 HIEF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(C#N)c(C#N)cc3[nH]1)N2 587032623 UXSUDZZBDLWBTN-OUZNOSRWSA-N 420.523 4.433 30 1 HIEF N#Cc1c(-c2ccc(N3CCOCC3)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623934 UEMNESVZSDUKMX-UHFFFAOYSA-N 422.286 4.182 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747717 PUTFFZXTMAOKNY-RUHJCQMXSA-N 407.239 4.054 30 1 HIEF CC(=O)c1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1 587888554 NZKLTNOCQVRYHK-UHFFFAOYSA-N 411.288 4.455 30 1 HIEF CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1 1772607512 PULDSBXAYLSMKM-HTHLIMSNSA-N 404.547 4.062 30 1 HIEF Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(C(F)(F)F)c1 1857595552 GCJDTXMIPYIXBY-ODCIPOBUSA-N 411.409 4.250 30 1 HIEF CC(C)(C)c1ccc(N/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1 13672848 RYIGGFGFKLOMPQ-UHFFFAOYSA-N 409.552 4.393 30 1 HIEF O[C@@H](CNCC(F)(F)F)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 49766417 IUSVBXZZIYDCHO-JTQLQIEISA-N 406.248 4.458 30 1 HIEF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1 587187564 GREIUSYXJJQRTF-UHFFFAOYSA-N 418.478 4.219 30 1 HIEF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587234030 VIFCPFVRBGRQBZ-WCQYABFASA-N 405.296 4.358 30 1 HIEF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2c(O)cccc2C1=O 587832095 JETAZAHAFACCBN-BIBXISHDSA-N 402.263 4.214 30 1 HIEF COC(=O)c1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587877629 DBJDSWVIOAPSAP-UHFFFAOYSA-N 424.711 4.452 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)C(C)=CC)C[C@@H](O)[C@]21C 2356644989 ZZEBQVDEECYCPL-KAUOJLPMSA-N 418.574 4.381 30 1 HIEF C=C1CCCC(C)(C)[C@]1(O)CCC(C)=CCCC(=CC[C@@H]1OC(=O)C=C1CO)CO 2356794544 LFSKUKLOZICYEK-DHLKQENFSA-N 418.574 4.143 30 1 HIEF CCOc1ccc(Nc2c(C)c(NCC[C@H]3CCCN3)c(C#N)c3ccnn23)cc1 45245375 YBSDRGYJTXTCSD-QGZVFWFLSA-N 404.518 4.211 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCNCC2)ccc2[nH]ccc12 45349784 IFLKFPIAJMOXTG-HWKANZROSA-N 400.530 4.185 30 1 HIEF C=C1CCC[C@]23OC4=C(C[C@@]2(C)[C@H](C)CC[C@@]13C)C(=O)O[C@@]4(CC(=O)OC)OC 238772933 IFHCIGWAGHBGMM-RMVDANIJSA-N 404.503 4.045 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586969753 OAFHHOSLTXUAKW-UHFFFAOYSA-N 411.830 4.159 30 1 HIEF CC(C)NCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893521 WABYHQFLOKQZBD-UHFFFAOYSA-N 407.316 4.341 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2cc(Br)c(N)n2)cc1 587909433 RSOBPVGGOYJOJB-UHFFFAOYSA-N 416.706 4.338 30 1 HIEF COC(=O)c1sc(C#Cc2cc(Cl)ccc2OC)cc1NC(=O)C(F)(F)F 587912539 JZSSJUVFMVJPPH-UHFFFAOYSA-N 417.792 4.097 30 1 HIEF CC1(C)OB(c2cc([C@]3(C)c4ccc(F)cc4C[C@H]4CCCN43)cs2)OC1(C)C 963099556 HZBRDIOTBPRUHH-WZONZLPQSA-N 413.367 4.470 30 1 HIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1 1857615172 GCWZZTUUHCEMFK-MMTYYTLLSA-N 404.869 4.293 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207533 WYNVSVSSVSCKHU-SJLPKXTDSA-N 406.244 4.254 30 1 HIEF CON(C)c1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 5850253 PZDNZRMVWOOQTR-UHFFFAOYSA-N 415.284 4.382 30 1 HIEF CN(C)CCCO/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13808980 GWVOOOKBHJEJJJ-BTFOIUJMSA-N 420.638 4.075 30 1 HIEF N#Cc1ccc(N2CCc3c(-n4ccc(-n5cccn5)n4)ccnc32)c(C(F)(F)F)c1 40872531 BTOJNFVGNSZZHT-UHFFFAOYSA-N 421.386 4.038 30 1 HIEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1ccncc1)CC2=O 587474068 AEQUZBQIKBREIT-NRFANRHFSA-N 402.454 4.223 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)Oc2cccc(Cl)c2)N1 587704780 VFLLGTLJUJVZET-YZOQQBSESA-N 412.686 4.463 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 587890038 LWZFPKLBIKWEEF-UHFFFAOYSA-N 410.304 4.348 30 1 HIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1 587891592 BHPQPRUWCRTKSE-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2cc(F)cc(F)c2)C1 1772645761 IDJWIQGTXWJTTK-CDKMCWQDSA-N 404.453 4.295 30 1 HIEF CC1CCC2(CC1)S/C(=N/CCN1CCN(Cc3ccccc3)CC1)NC2(C)C 1772651499 UHXHNUQTDCLNCH-UHFFFAOYSA-N 414.663 4.224 30 1 HIEF C[C@@](C#N)(COc1cc(F)ccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044178 FRLXTOYZLVOKTI-QGZVFWFLSA-N 416.758 4.469 30 1 HIEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(C#N)cc2)C1 82154489 DVLZMDOMFHRZIV-DLBZAZTESA-N 403.530 4.488 30 1 HIEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)NC4CCCCC4)[C@H]3CO)cc2)cc1 95898249 UEJLJRRJJUOYFY-TZRRMPRUSA-N 419.525 4.057 30 1 HIEF Cc1cc(Cl)ccc1-c1ccnc(N[C@@H]2CCc3ccc(C(=O)NO)cc3C2)n1 113844668 MGTSWHRDCCTTRK-GOSISDBHSA-N 408.889 4.194 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(C(=O)O)c1Cl 587875510 WKKFFDTUBXGRAT-UHFFFAOYSA-N 410.684 4.250 30 1 HIEF C[C@](O)(c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(F)F 587892052 KAWGQTWNEOGSEO-FQEVSTJZSA-N 412.263 4.176 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2sc(N)nc12 587899148 UDDIIEJBXTYKLC-UHFFFAOYSA-N 404.322 4.204 30 1 HIEF CCOC(=O)c1sc(NC(=O)Cc2cnc[nH]2)c(C#N)c1-c1ccc(Cl)cc1 653796645 OQGKNOILXLDTOX-UHFFFAOYSA-N 414.874 4.021 30 1 HIEF CNC1=CC(=O)c2cc(C=C[C@@H](O)CCCCCCCCCC(C)C)nnc2C1=O 2356429029 HHOLQDXTONXHBU-IBGZPJMESA-N 413.562 4.500 30 1 HIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)Nc3nccs3)c2)c(OC)c1 13827257 WMQYKVPVGAEWOC-BQYQJAHWSA-N 424.478 4.317 30 1 HIEF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)NO)c[nH]3)c2)c1 116233704 NEJUEWNKNYUPHN-UHFFFAOYSA-N 418.409 4.142 30 1 HIEF C=C(C(=O)OC)[C@H]1CC2=C(C)[C@@H](OC(=O)/C(C)=C\C)CC[C@]2(C)C[C@H]1OC(C)=O 238744894 ZLPUSFMBNGFJFT-CIDINIRZSA-N 404.503 4.052 30 1 HIEF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C#N)cc4[nH]3)CC2)cc1 586955206 MNVBMVFYELJWNX-UHFFFAOYSA-N 408.527 4.126 30 1 HIEF Cc1csc([C@](O)(Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C(F)(F)F)n1 587095170 YQWOJJFBAJLQNV-CYBMUJFWSA-N 413.318 4.478 30 1 HIEF C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587258037 VCCBTUYZPNZMNF-GOSISDBHSA-N 424.448 4.133 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587748632 ASVNKBRZPUPCPX-TZOQJCELSA-N 407.239 4.054 30 1 HIEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)nc1 36381506 CUSXHGAVGIBTFT-UHFFFAOYSA-N 419.437 4.376 30 3 HIEF N#C[C@@H](c1cccnc1)C1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 13729338 WECVXXLXTLYUDB-RUZDIDTESA-N 424.548 4.307 30 1 HIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(F)c(F)c4)o3)CC2)c1 73276247 SORCWQLDJOEHIU-UHFFFAOYSA-N 420.459 4.436 30 1 HIEF CC[C@@H](C)C(=O)OCCCc1cc(OC)c2c(c1)[C@H]1O[C@@]21c1ccc2c(c1)OCO2 85701388 ZCBJMXAFTFFAMW-DXHOUVOYSA-N 410.466 4.274 30 1 HIEF N#C[C@H](c1cccnc1)N1CCN(C(=O)[C@@H](CCc2ccccc2)c2ccccc2)CC1 13729050 KNNTZDWZRCXKKM-IZZNHLLZSA-N 424.548 4.207 30 1 HIEF C=CCN(CCOc1cccc2ccccc12)CCc1ccc(NS(C)(=O)=O)cc1 26748105 PRRBVCCRINORKH-UHFFFAOYSA-N 424.566 4.321 30 1 HIEF O=C1CCCC2=C1[C@H](c1ccc(F)c(-c3ccccc3)c1)C1=C(CCS1(=O)=O)N2 103303476 LHVKFYRYKYLUDU-NRFANRHFSA-N 409.482 4.217 30 1 HIEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2ccccc2C1 116246961 MSYXYCKNYXJRHO-SXOMAYOGSA-N 420.516 4.301 30 1 HIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCOc3ccccc3)ccc12 202398432 QLPLBODWQHJWKX-UHFFFAOYSA-N 414.417 4.364 30 1 HIEF C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]45O[C@]25CC[C@@H]1C3 525915253 PXIPKTGYZHWPMS-IOIPRXFPSA-N 402.531 4.493 30 1 HIEF biogenic N#Cc1nc(Cl)cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586984611 HJIRCGBQJPSGJG-QGZVFWFLSA-N 416.710 4.431 30 1 HIEF N#Cc1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1 587118031 NCABNCSWWWOYGU-UHFFFAOYSA-N 410.197 4.338 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1/C=C\[N+](=O)[O-] 587893739 AWWIFTOOGLFKHT-CLFYSBASSA-N 407.228 4.090 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2cc(C(=O)O)[nH]c2c1 587895973 LXRQMPAYRMHQPS-UHFFFAOYSA-N 419.239 4.022 30 1 HIEF Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)c2ccccc2C1=O 1857549363 RPRIAFHCOMFRRL-HSZRJFAPSA-N 410.473 4.098 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)nc2)c2ccc(Cl)cc12 1857620418 SXBSBFUWAYRGTP-LPHOPBHVSA-N 403.265 4.154 30 1 HIEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2ccccc2C1 116246956 MSYXYCKNYXJRHO-SVBPBHIXSA-N 420.516 4.301 30 1 HIEF Cc1cc(O[C@H](CCCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 71316414 XFURHGYYAQEIDE-HXUWFJFHSA-N 406.473 4.185 30 1 HIEF C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(O)c(OC)c4)c(OC)c(=O)c3c2OC)O1 14827730 BXRQRJLYPSAKLP-OAHLLOKOSA-N 410.422 4.071 30 1 HIEF biogenic CN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1 224579392 NIYDTWUKPDNYHN-LJQANCHMSA-N 412.371 4.202 30 1 HIEF C#CCOc1ccc(OC)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593394 JIGIITHZJOKVEB-URXFXBBRSA-N 402.402 4.116 30 1 HIEF CC(C)[N@@+]1(C)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772574089 BXGKHPWNUPSCBA-DEOSSOPVSA-O 407.947 4.258 30 1 HIEF N#CCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2 101096763 NMVLUUKGEXUMHK-UHFFFAOYSA-N 416.440 4.323 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(CO)Cc1cc(C(=O)OC)c(O)c(OC)c1O 238766112 OCWZNLRJXQMHGG-IWFYKTFHSA-N 418.530 4.207 30 1 HIEF C=C(C)C(=O)O[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 299831958 PFHJZMORIAWBNE-AOKHQPGUSA-N 414.458 4.147 30 1 HIEF CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21 299860744 JTNMHAMHIYAFAI-FQEVSTJZSA-N 403.486 4.047 30 1 HIEF CC1=C2C[C@]3(C(=O)C=C2Oc2cc(O)c(O)cc21)c1c(F)cccc1C[C@H]1CCCN13 963087350 CGMOLCLPERJYDB-BZQUYTCOSA-N 419.452 4.176 30 1 HIEF CC[C@@H](F)c1cc(N2CCN(CCO)CC2)cc(-c2ccccc2C#N)c1Cl 33558687 LMCUXPONCFEPAF-OAQYLSRUSA-N 401.913 4.414 30 1 HIEF investigational COc1ccc(CN2CNc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1 40953008 IFKFJEJSFCBWBF-UHFFFAOYSA-N 406.877 4.012 30 1 HIEF Cc1nc(O)c(C#N)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336893 KUVKELDVZNEDII-OFNKIYASSA-N 404.397 4.086 30 1 HIEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587390063 FRYKASVWYGKDCQ-OAQYLSRUSA-N 402.454 4.070 30 1 HIEF COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(OC)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 13151476 MSTZTORQVACHGQ-DSITVLBTSA-N 423.509 4.103 30 1 HIEF CC(C)=CCC[C@]1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)C2=C[C@](C)(O)CC[C@@H]21 13433315 MUPLWVKSOMVFQB-AJHZIAPWSA-N 424.493 4.354 30 1 HIEF biogenic CN1C[C@@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)CC1=O 43080645 POBFSUUYISWJLD-INIZCTEOSA-N 407.823 4.468 30 1 HIEF CN(C)S(=O)(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12 73162744 WMVQRVMWPKFPIG-UHFFFAOYSA-N 417.490 4.330 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587749797 ZJBXONDXPWCHPK-BBATYDOGSA-N 404.239 4.188 30 1 HIEF CCCCCCCOCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@H]12 1857593883 GJAXQWMETRTSDF-VUUXHMSQSA-N 403.522 4.307 30 1 HIEF N#Cc1cccc(-c2cc(C(=O)O)ccc2Nc2ccc([N+](=O)[O-])c3nonc23)c1 1857611174 MSXBTFNXXRIKCX-UHFFFAOYSA-N 401.338 4.111 30 1 HIEF CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O 3937475 BTHZQGVEPROJRV-DMKHAHDWSA-N 405.538 4.088 30 1 HIEF O=C1/C(=N\O)c2ccc(-c3ccccc3)cc2N1Cc1cc(F)cc2c1OCOC2 43015101 GXRUPSWWOKZASF-DAFNUICNSA-N 404.397 4.084 30 1 HIEF CCCCCCCCCCCCCC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O 43439794 BPRXFXLMUYYFSK-SFHVURJKSA-N 414.630 4.399 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3)cc1 95604373 IJWNTZYUIIICBB-AVPJRLCVSA-N 423.516 4.144 30 1 HIEF N#Cc1cc(Oc2ccc(-c3cccc([C@@H](O)CO)n3)cc2)ccc1C(F)(F)F 114592475 PZWDNPWXMCKKGM-FQEVSTJZSA-N 400.356 4.457 30 1 HIEF CCC[C@@H](C)CN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143624132 SCBZGKBGTYYBPQ-SXSDINLZSA-N 400.567 4.409 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587748631 ASVNKBRZPUPCPX-QEIWDELWSA-N 407.239 4.054 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(O)CCCC2)cc1 587883280 DTFRKYQDSMMBIS-UHFFFAOYSA-N 402.321 4.465 30 1 HIEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2o1 587886970 XQNJLXXENHZYMD-UHFFFAOYSA-N 418.236 4.062 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(C(=O)O)c1F 587893576 YERHRIGQHQWNAW-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC#N)c1cccc(Br)c1 963603201 BHPWXSXHFBNYEM-ZUOKHONESA-N 401.304 4.158 30 1 HIEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1cccnc1 14943992 OFJPVJVFIDXWGB-AZUAARDMSA-N 420.818 4.486 30 1 HIEF C[C@](C#N)(COc1c(F)cc(F)cc1F)NC(=O)c1ccc(OC(F)(F)F)cc1 29044027 RIIBYKSZASOMBW-KRWDZBQOSA-N 418.293 4.094 30 1 HIEF CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081522 WOCKXYLFCBOGBC-MRXNPFEDSA-N 416.930 4.272 30 1 HIEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2ccc(C#N)cc2)C1 82159767 VSXMCAQOZHFTDX-MSOLQXFVSA-N 421.545 4.114 30 1 HIEF C=CCn1c(SC/C(=N\O)c2ccccc2)nnc1-c1ccc(OC)c(OC)c1 96924049 ANRJOXYMZUYSHW-JJIBRWJFSA-N 410.499 4.119 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(C)s1 104113641 RYMFTRNMOHVBFR-MOBFDDKKSA-N 417.527 4.461 30 1 HIEF CC/C(=C\[C@H]1O[C@@H]1C)C(=O)[C@H](/C=C/C=C/c1cccc(O)c1C(=O)O)[C@H](C)OC 238741616 MWINYPFHEXRIRI-HKCXRKFNSA-N 400.471 4.004 30 1 HIEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]2OC(C)=O 504815413 LGKXYJINYDGGMN-VMPBMTGNSA-N 416.514 4.076 30 1 HIEF biogenic C[C@H]1CN(C(=O)c2cc3ccccc3o2)C[C@H](C)N1C(=O)Nc1ccc(C#N)cc1 1857597469 ZCZREROUIGQAKR-HOTGVXAUSA-N 402.454 4.071 30 1 HIEF C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(C(=O)OC)cc(=O)c3c2)c1 1857646399 PJCCNAWBJLJAOS-UHFFFAOYSA-N 419.481 4.405 30 1 HIEF O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1 1911584568 FPBMEPDXSNHHAK-UHFFFAOYSA-N 401.262 4.147 30 1 HIEF 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(C)=O 2356574091 NBNQZOYMSZEVNS-JLODFGMXSA-N 406.563 4.420 30 1 HIEF CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O 589681 ARVWNKYCTOGYDP-UHFFFAOYSA-N 410.413 4.355 30 1 HIEF C#Cc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1 40395771 AFEGNUNKORHENU-UHFFFAOYSA-N 420.523 4.428 30 1 HIEF N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)NC1CCCCC1 95797469 VBWJVZDHMIPCPK-DNVJHFABSA-N 407.489 4.187 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)CCCN2 587884983 WLIHRTFWVZITOA-UHFFFAOYSA-N 401.293 4.092 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2cccc([N+](=O)[O-])c12 587888327 LAAZSOFHHNORIH-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF COc1cccc(COc2cc(OC[C@H]3CO3)cc3oc4ccccc4c(=O)c23)c1 1772645839 QEOADFCCENYECW-SFHVURJKSA-N 404.418 4.311 30 1 HIEF CCCCCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC#CCO 2356409626 OCOSAPZCXDXMOA-GVAUOCQISA-N 406.607 4.106 30 1 HIEF Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NS(=O)(=O)c2ccccc2)cc1 33321727 ZSVXXHYMGRQADR-JLPGSUDCSA-N 416.506 4.160 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(OC)c(OC)c4)[C@@H]3C[C@H]12 103223734 VAXWJPHMTYOWLE-KUMGEDQESA-N 414.498 4.173 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(OCCN3CCCCC3)c2)cc1 113413729 CRRBHIDNFUNSSQ-OAQYLSRUSA-N 404.554 4.018 30 1 HIEF C=CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204147723 KSSPOJIRAMTGMO-UHFFFAOYSA-N 401.470 4.372 30 1 HIEF CCCCNS(=O)(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586904016 XTIBFNNAZMQMCO-UHFFFAOYSA-N 419.506 4.301 30 1 HIEF CC(C)(O)C#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587614111 QWDVDMBOAGEROH-DENIHFKCSA-N 406.459 4.279 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N)c(C#N)c2Cl)N1 587846968 VOEUCMXTRXJESS-UANNBLPKSA-N 400.704 4.381 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(F)cn1 587895462 GLGHQLYDBRLQCN-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c2c1C(=O)c1ccccc1C2=O 587910143 LTUDOJXJUHCJNN-UHFFFAOYSA-N 401.849 4.414 30 1 HIEF Cc1cccc2c(=O)n(-c3cccc(C(=O)O)c3)c(/C=C/c3ccc(C#N)cc3)nc12 1857591050 BUNVTEMYLJHIEJ-OUKQBFOZSA-N 407.429 4.434 30 1 HIEF C#Cc1ccc(C(CC)(CC)C2=CN(CC)[C@H](C(=O)NCCN(CC)CC)C2)cc1C 1857624688 YVTDKILQUKCKCM-VWLOTQADSA-N 423.645 4.470 30 1 HIEF N#Cc1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356300759 XNLBGWAPSBXQAA-VQIMIIECSA-N 418.394 4.192 30 1 HIEF CC(C)n1cnc2c(NCc3ccccc3)nc(C#C[C@](C)(O)c3ccccc3)nc21 13834576 RSBOHUHMRVKCFO-VWLOTQADSA-N 411.509 4.279 30 1 HIEF CCN(CC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1)CCO 40421045 VTPNTVUICORZGI-UHFFFAOYSA-N 415.356 4.392 30 1 HIEF CCn1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1 587344701 XYAJJEBLKFJCCJ-FYYLOGMGSA-N 405.429 4.224 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)O2 587393819 NESXXRTWSDLGBV-QFIPXVFZSA-N 400.482 4.004 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1OCC(F)(F)F 587893279 YGBDITGRQIQRRV-UHFFFAOYSA-N 417.214 4.040 30 1 HIEF COC(=O)/C=C/c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893946 KZEGPZOVAKCRLU-RMKNXTFCSA-N 420.267 4.029 30 1 HIEF CC=CCC[C@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@H]1C=COC(=O)C=C(C)C 2356767516 CTZHAVGBLACXEB-YZUZCNPQSA-N 402.531 4.475 30 1 HIEF COc1ccc(OC)c(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)c1 6303430 PMSANSPRJGQQRK-UHFFFAOYSA-N 411.255 4.360 30 1 HIEF Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21 58538408 WBECLMOTYUIPIS-UHFFFAOYSA-N 409.371 4.500 30 1 HIEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 95595396 OUGCWLDALDPEDK-WJNWYLSZSA-N 420.340 4.381 30 1 HIEF C=C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 137710183 WXTHAAVSUMEJKC-OFOLPJLVSA-N 414.542 4.404 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ncc(C(OC)OC)cc1NC(=O)C(C)(C)C 587910813 UHANLOCLPHRWAW-UHFFFAOYSA-N 416.905 4.419 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C(=O)[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356429416 TXPREAFLNSTBRC-OTXSKFQESA-N 424.537 4.106 30 1 HIEF O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Br)c1ccc(Cl)cc1 28459878 WBQXIIJDZSUXJV-UHFFFAOYSA-N 409.088 4.449 30 1 HIEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(F)ccc3F)cc2)cc1 100113687 AQCKBJDVWZPNQN-QEIWAGNOSA-N 401.460 4.443 30 1 HIEF CCC/N=c1\c(/N=C(\O)c2ccc(OC(C)=O)c(OC)c2)c(O)oc2ccccc12 103670001 MEUAQNJMHJHPPQ-NMWGTECJSA-N 410.426 4.019 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587830648 FJDKGARWXLHWCL-BIBXISHDSA-N 402.263 4.214 30 1 HIEF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 6482587 ANZIXHORKDWMAO-XHMVMRONSA-N 412.526 4.439 30 1 HIEF O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1)NO 40575731 DLSOYHRCKMBLFT-UHFFFAOYSA-N 409.486 4.184 30 1 HIEF CCOc1ccc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587355585 YPRYPMGHZNDPRE-VWNXMTODSA-N 406.409 4.383 30 1 HIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1[nH]c(C)c(C(=O)OCC)c1C)CC2=O 587482639 JVOSZDYIUXDZFD-QHCPKHFHSA-N 410.470 4.241 30 1 HIEF N#CC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576962 QHSHUWNSIHCLLB-SIKLNZKXSA-N 402.362 4.071 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(C#N)cc3)CC2)N1 587764988 BANWYZGFDDGHHW-AWEZNQCLSA-N 414.322 4.490 30 1 HIEF Cc1nc(O)c2sc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587898319 GJMSDJLEBQDUAV-UHFFFAOYSA-N 420.321 4.031 30 1 HIEF CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1)CCC(=O)C(C)C 2356517174 ADVQUGFWSPNWGG-ZLSIYFNSSA-N 414.542 4.222 30 1 HIEF N#Cc1ccc(N2CCCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40955305 QGEYSRVCRYCOOT-UHFFFAOYSA-N 420.520 4.204 30 1 HIEF CC#Cc1cncc(-c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1 218663346 DHWUQWORXAPEQU-PKOBYXMFSA-N 409.358 4.090 30 1 HIEF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC#N 587572869 RMRDJZZXJXDVKT-AUSIDOKSSA-N 403.390 4.006 30 1 HIEF CC(C)c1nn(C)c2c1[C@](CC#N)(c1c[nH]c3ccc(Br)cc13)NCC2 962905342 DJSINRCAQQBDEH-FQEVSTJZSA-N 412.335 4.090 30 1 HIEF C#CCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2NC(=N)C1 1772654617 BIQFXYKGPRXEBM-UHFFFAOYSA-N 414.509 4.295 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(=O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@H]2O[C@@]12C 2356447469 TZLAKQNUAICCGL-XGPQQGRWSA-N 400.559 4.240 30 1 HIEF C=C(C)c1nc(-c2nc(C=C[C@@H](O)[C@@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356529809 STHVLFLKSIMKHT-IUODEOHRSA-N 406.529 4.013 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055607 GLPFMFXZMKHJLV-WMZOPIPTSA-N 406.244 4.254 30 1 HIEF CN(C)CCC/N=C1\C[C@H](c2ccccc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27083163 BUVAGUGMXPTMMG-LKGQYPBNSA-N 423.944 4.363 30 1 HIEF C#CCOc1ccc(CCNC(=O)[C@@H](OC(C)C)c2ccc(Cl)cc2)cc1OC 43120263 KOADGFXUUAMKJU-QFIPXVFZSA-N 415.917 4.186 30 1 HIEF Cc1ccc(/C(=N/O)N2CCN(c3ccccc3)CC2)c(OCc2cccc(F)c2)n1 72100966 GZBPVLSOOQGXOC-VYIQYICTSA-N 420.488 4.066 30 1 HIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5OC)CC4)[C@H]3C[C@H]12 82051564 XPFOUNMBEZRCMG-NAJCILGRSA-N 424.585 4.131 30 1 HIEF CC#Cc1cscc1C[C@@H](NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O 96908810 SBFGIWQXDBDDCU-GOSISDBHSA-N 400.931 4.140 30 1 HIEF C=C(C(=O)OCc1cn(Cc2ccccc2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248218 ISHPTJMIEGXYLI-AQKFKSFVSA-N 419.525 4.268 30 1 HIEF CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884146 GPJAXRUKSORFTL-UHFFFAOYSA-N 417.336 4.186 30 1 HIEF Cc1cc(O)n(-c2c(Br)cc(Br)c(Cl)c2C#N)c1O 587936981 ZJSJGLGKEWOAAR-UHFFFAOYSA-N 406.461 4.247 30 1 HIEF CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnccc21 1772635969 VTVAJMDDUQGXDE-UHFFFAOYSA-N 423.476 4.296 30 1 HIEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2F)c1[N+](=O)[O-] 1857606783 ISNWQGLNNHDICB-UHFFFAOYSA-N 403.337 4.200 30 1 HIEF C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2O4)O1 14440881 OWIGAXHPCXOLFN-OAHLLOKOSA-N 408.406 4.375 30 1 HIEF biogenic O=C(Nc1nnc(C(F)(F)F)s1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574755 YDKGUCZOSIRHPA-UHFFFAOYSA-N 415.159 4.169 30 1 HIEF biogenic COc1ccc2sc(CNc3nncc(-c4c(C)cc(C#N)cc4C)n3)nc2c1 95585549 BIKUUVSJKZZNNB-UHFFFAOYSA-N 402.483 4.258 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)c3ccccc3)cc2)cc1 169706281 RYKZWAKZYBYRSX-FQEVSTJZSA-N 410.517 4.430 30 1 HIEF C=C[C@](C)(C[C@@H]1O[C@]1(C)CC[C@@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 253651976 SXAJAPVZHLKXDP-NEUULRRLSA-N 416.514 4.486 30 1 HIEF N#Cc1cc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2cc1C#N 587055519 KTCFORQPJCVQPM-UHFFFAOYSA-N 420.259 4.490 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(C(=O)O)ccc1Cl 587874781 GPAJAXKXBQBTQB-UHFFFAOYSA-N 410.684 4.250 30 1 HIEF CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)[C@H](O)[C@@H](C(C)(C)O)O3)c1O 2356691439 JNJNAVYFPDNHIC-ZEQRLZLVSA-N 424.493 4.068 30 1 HIEF Cc1ccc(S(=O)(=O)OC2=C/C(=N\c3onc(C)c3C)c3ccccc3C2=O)cc1 17257252 PTJQWEXIOZXVGQ-FCDQGJHFSA-N 422.462 4.206 30 1 HIEF CCOC(=O)C(/C=N/c1ccc2c(c1)nnn2-c1ccc(Cl)cc1)=C(\O)OCC 102979570 KBCVLDJYUYFYCC-VWWCSOOPSA-N 414.849 4.145 30 1 HIEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@@H]1C#Cc1ccccc1 169715063 GCEFCOUENYUUJV-FCHUYYIVSA-N 415.489 4.283 30 1 HIEF CCCCCCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 169721734 AFWXNWOCZKLJCF-UHFFFAOYSA-N 420.575 4.321 30 1 HIEF N#Cc1cc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2cc1C#N 587116633 JXIRIBBZHVBCMR-UHFFFAOYSA-N 404.783 4.295 30 1 HIEF CCOc1ccc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587355581 YPRYPMGHZNDPRE-LADGPHEKSA-N 406.409 4.383 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#CC(C)(C)O)cc2)N1 587826816 MFCOPCXDVKUMRL-RNODOKPDSA-N 402.307 4.334 30 1 HIEF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2c(O)cccc2C1=O 587832099 JETAZAHAFACCBN-PRWKNARSSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CNC2CC2)c1 587894749 YJJOOVIMNHYUJA-UHFFFAOYSA-N 405.300 4.095 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cncc1Br 587896410 SPDLEIJMHSBPGE-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(CN2CCCC2)c1 587897665 OCNZPZBSWQESDC-UHFFFAOYSA-N 407.366 4.361 30 1 HIEF C[C@]1(c2ccc(OCC#N)cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963191194 OKLOEZVMIHVAQI-DNVCBOLYSA-N 424.806 4.124 30 1 HIEF [N-]=[N+]=NCC#Cc1ccccc1C#CC[S@@](=O)c1c(F)c(F)c(F)c(F)c1F 1857647508 WYMLHTGVZODYBD-MUUNZHRXSA-N 409.339 4.203 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC(=O)O)C1=O 2356530331 ADOWBZYFYUOPDL-QBJHHKJPSA-N 415.530 4.087 30 1 HIEF C=C[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 2356667033 RTLXALQAKKXNKS-YZXYMMCHSA-N 416.558 4.197 30 1 HIEF O/C(=N\c1nn[nH]n1)c1c(OCc2ccccc2)c2ccccc2n1-c1ccccc1 28766099 FTPIXWVXEHFEJR-UHFFFAOYSA-N 410.437 4.359 30 1 HIEF N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95869203 PRBBIZVBSLZQHJ-XPWALMASSA-N 407.489 4.187 30 1 HIEF CCOC(=O)C1=C(N)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 299871797 ZIDAGGJKJVPQMZ-NRFANRHFSA-N 416.521 4.417 30 1 HIEF CN(C)/C=C1\C(=O)CC(C)(C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587333404 GGJJSNVIISAHGK-HWCPSQLRSA-N 423.484 4.464 30 1 HIEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587736009 YAQAWUULYZJHGH-NXPJVHOHSA-N 411.315 4.067 30 1 HIEF CCOC(=O)c1nocc1C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905359 RUSAUNQVXYXENK-UHFFFAOYSA-N 409.825 4.144 30 1 HIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(/C=C2\SC(=N)NC2=O)c1 587921023 PNRMTAWMOGUTCY-UNOMPAQXSA-N 412.898 4.286 30 1 HIEF C=C(NNc1ccccc1)[C@@H]1C(=O)OC(C)=C[C@]12c1c(F)cccc1C[C@H]1CCCN12 963117651 XMQNRVUYYUOVDD-QFZWGZQFSA-N 419.500 4.249 30 1 HIEF CS[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 3916255 GLOCMASIJFEJLP-RUDDIRKCSA-N 422.562 4.178 30 1 HIEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95897947 QAQICSDMPHQURL-DSITVLBTSA-N 416.496 4.250 30 1 HIEF C=C(C)[C@H](O)CC[C@@]1(C)/C=C/[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CC/C(CO)=C\C1 238731930 DKSGHWFSPWAVLA-GRRVANJZSA-N 418.574 4.404 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NC(=O)C21CCC1 587884245 GQRBJLWNWRXZML-UHFFFAOYSA-N 413.304 4.078 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(C(=O)/C=C/c2ccccc2)c2ccc(Cl)cc12 1857617134 HAVDWYMAKXNKMU-WZRJSFQZSA-N 407.853 4.411 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(CO)Cc1cc(C(=O)OC)c(O)c(OC)c1O 2356599839 OCWZNLRJXQMHGG-PQKADMFESA-N 418.530 4.207 30 1 HIEF O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 104004631 HNYJYTMTHKPEHS-NHFXJNLRSA-N 400.390 4.221 30 3 HIEF CNC(=O)/C(=N/OC)c1ccccc1COc1cc(Cl)cc(Cl)c1Cl 103193953 QMGIGJSNNXGVNM-CJLVFECKSA-N 401.677 4.322 30 1 HIEF COc1cc(C)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473200888 IYUFCNWJJXPJEH-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF CC(C)(C)OC(=O)NC1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CCC(=O)CC1 587234151 HBIAFNMVQHQBLM-UHFFFAOYSA-N 422.407 4.316 30 1 HIEF CC(C)NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894639 SMFPGDRZCIRUOC-UHFFFAOYSA-N 407.316 4.341 30 1 HIEF N#Cc1ccccc1COc1c(Cl)cc(Cl)cc1NC(=O)c1ccc(=O)[nH]c1 26662842 ASRCFKIZVCFYFU-UHFFFAOYSA-N 414.248 4.385 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccccc1Cl 29040029 CFWCQEHDZIYYGG-UHFFFAOYSA-N 420.822 4.294 30 1 HIEF CC(C)=CC[C@H](C(N)=O)N(Cc1ccc(C#N)cc1)Cc1cc(-c2ccccc2)on1 29553394 NTLHFTAJVPBJQC-HSZRJFAPSA-N 414.509 4.426 30 1 HIEF C=CCOC1=CC2=C3c4ccc(OCC=C)cc4OC[C@]3(OCC=C)CC2=CC1=O 45390318 WEVGLSMPQZTUFK-RUZDIDTESA-N 404.462 4.338 30 1 HIEF CCN(Cc1ccccc1)c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066957 SEVWYWPZGSDPBF-KRWDZBQOSA-N 418.501 4.413 30 1 HIEF N#Cc1cc(Cl)cc(Oc2c(C3CC3)ccn(Cc3n[nH]c4ncccc34)c2=O)c1 103265098 AXQHRZZUXQQJLR-UHFFFAOYSA-N 417.856 4.363 30 1 HIEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587878361 ZHGLFZVNLGBLAE-UHFFFAOYSA-N 422.109 4.338 30 1 HIEF CCOCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882330 VCIYOEDLEFWOAW-UHFFFAOYSA-N 406.309 4.119 30 1 HIEF C[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1 14973328 MRGDOZGZFFCDRJ-OAHLLOKOSA-N 419.616 4.492 30 1 HIEF in-vivo C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@@H]4c4cccnc4)[C@H]3[C@@H]3O[C@@]132 82051499 GTMDREKJKNESRU-TVGNOHTASA-N 410.558 4.134 30 1 HIEF N#C[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95864447 PRBBIZVBSLZQHJ-RJGXRXQPSA-N 407.489 4.187 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3cc(C#N)ccc3F)cc1[C@@]21N=C(C)C(N)=N1 169708758 ULDMQHGBWVBBMN-GATLKJJBSA-N 416.500 4.480 30 1 HIEF CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccncc5)cc4c32)cc1 210267687 GBZAAXXFXRMRAP-UHFFFAOYSA-N 422.444 4.288 30 1 HIEF C=C1CC[C@@H]2[C@@](C)(C(=O)NCCOCCO)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 473155246 QTUVRUQCCUUDPI-KJBBBAAKSA-N 403.563 4.116 30 1 HIEF COC1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)C=C1C(C)(C)C 587602162 XBJWKAJSHNOFHM-RDPSFJRHSA-N 406.434 4.178 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCCC[C@H]2O 587888440 MTQMTONSHDKBFJ-OAQYLSRUSA-N 402.321 4.464 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(-c2ccncc2)n1 587897867 YMKYNYXXTQYNTA-UHFFFAOYSA-N 402.306 4.222 30 1 HIEF C=C(C)C(=O)CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1 2356399114 MVTNOAAOIFWTKJ-WIVXBSKCSA-N 412.526 4.142 30 1 HIEF C=C(C)c1nc(-c2nc(C=C[C@H](O)[C@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356529811 STHVLFLKSIMKHT-WFASDCNBSA-N 406.529 4.013 30 1 HIEF COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(Br)cc2)ccc1O 26570794 SNOWGURVJDOZOP-WOARVNPXSA-N 417.255 4.002 30 1 HIEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2)c(Cl)c1 66100612 SPWBCJIEVPORAQ-YSURURNPSA-N 412.837 4.129 30 1 HIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 103174602 YTVIHENQGPSJKQ-CVDCTZTESA-N 424.493 4.340 30 1 HIEF CCCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC(C)(C)C 169700787 HOQLRSJGBQLXCZ-MDZDMXLPSA-N 400.567 4.409 30 1 HIEF CCOC(=O)[C@H]1C(=O)/C(=C\c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl 473180285 HMWBVXRIMOMPSB-ZZPPBWHTSA-N 409.829 4.066 30 1 HIEF N#Cc1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)s1 587022047 NFASIGKCGWFVGC-UHFFFAOYSA-N 415.887 4.012 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nn(CCC#N)cc2C(=O)O)c1 587905182 OHYSQNYSWHCOHF-UHFFFAOYSA-N 405.841 4.224 30 1 HIEF Cc1ncccc1N/C(=N\C#N)N[C@@H](NC(=O)CCCCc1ccccc1)C(C)(C)C 38346878 XGRCVEJUDOLNQP-JOCHJYFZSA-N 420.561 4.130 30 1 HIEF COC1=C/C(=C2\C=C(OC)c3cc(C)cc(O)c3C2=O)C(=O)c2c(O)cc(C)cc21 95910781 WIZRPQYWANTMOT-YPKPFQOOSA-N 404.418 4.079 30 1 HIEF biogenic,in-vitro CCc1nccc(-c2ccc(C(=O)NC)c(Cl)c2)c1C#Cc1ccc(N)nc1C 204029763 SANGQKJQZGHZGF-UHFFFAOYSA-N 404.901 4.009 30 1 HIEF CCN(CC)C(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880273 VGLMNXXPHNPEQH-UHFFFAOYSA-N 417.336 4.186 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccc(F)cc2)c1 587896651 VWYYXNDYMNWMBU-UHFFFAOYSA-N 402.256 4.029 30 1 HIEF Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F 71318515 WZVMJTQHOFQGHP-LJQANCHMSA-N 408.901 4.309 30 1 HIEF CC(=O)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)CC(C)(C)C)C1(C)C 103183546 WVJXTVXEJLIZOC-UHFFFAOYSA-N 401.503 4.401 30 1 HIEF N#Cc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1C#N 587001707 PMOYOLHIXSGAGZ-UPHRSURJSA-N 407.227 4.010 30 1 HIEF C=CCOC(=O)NC1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587739545 AONJOGYYNYZJQD-YXZFSOQLSA-N 411.315 4.173 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2sc(N)c3C#N)N1 587853821 OCRINEQNAWZQFG-DYBLOJMWSA-N 406.324 4.218 30 1 HIEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccccc2C(F)(F)F)cc1 653796666 RVYPYFICFMUSHD-MRXNPFEDSA-N 410.392 4.444 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cn2)c2ccc(Cl)cc12 1857560733 RGHKWMVTDDSXCB-PKOBYXMFSA-N 403.265 4.154 30 1 HIEF CCOC(=O)c1c(NC2=C(OC)C(=O)c3ccccc3C2=O)sc2c1CCCC2 1857747666 GOYHGBSEZJGZLW-UHFFFAOYSA-N 411.479 4.153 30 1 HIEF C=CCNc1nc(NCCCN2CCCC2=O)c2sc(-c3ccccc3)cc2n1 61907034 IUISHMILMJXGQA-UHFFFAOYSA-N 407.543 4.381 30 3 HIEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3F)C(=O)CCC2)cc1F 13587322 VDLINFRONRFGGR-UHFFFAOYSA-N 423.463 4.487 30 1 HIEF Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2 26494600 ULBLWWKORPZDSL-XCVCLJGOSA-N 409.077 4.322 30 1 HIEF C=CCOc1ccc2nc3c([N+](=O)[O-])ccc4c3c([nH]n4CCN(CC)CC)c2c1 27526558 MJIHGNUPKVUCEC-UHFFFAOYSA-N 407.474 4.486 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(C)CC2)ccc2[nH]ccc12 45349134 COOZRRUJSWPFHC-HWKANZROSA-N 400.530 4.137 30 1 HIEF N#C[C@@H](C(=O)NCc1cccc(F)c1)c1nc2ccccc2nc1N1CCCCCC1 95584001 JDFVSZZWJMZSAN-LJQANCHMSA-N 417.488 4.073 30 1 HIEF COC(=O)c1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587730603 GHZIUALYWZUVCC-YUNKPMOVSA-N 417.278 4.066 30 1 HIEF COC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886853 RIOOXZVLXCOGPS-UHFFFAOYSA-N 416.260 4.237 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c2cnccc12 587889102 VRHBHURBARQZLW-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(-c2ccccn2)n1 587897847 XRABBXLWIJKOOA-UHFFFAOYSA-N 402.306 4.222 30 1 HIEF COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1 1857578698 LLFDKESQGBJKPL-UHFFFAOYSA-N 406.492 4.215 30 1 HIEF CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cc(C#N)ccc4F)c3c2)n1 1857751715 HEZINGLKAUOZKD-UHFFFAOYSA-N 400.461 4.276 30 1 HIEF C[C@H](CC=O)CC[C@H]1[C@@]2(C)CCC[C@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@@]1(C)O 2356606338 MBXSJNGOAVCUIS-XJNNTHHYSA-N 424.578 4.373 30 1 HIEF Cc1ccc(-c2ccccc2[C@@H]2[C@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1 95871897 PDMMMZVGBIIDIN-KMDXXIMOSA-N 400.453 4.294 30 1 HIEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@@H]2CO)cc1 95898010 UTFLRKJNSLARKH-CQOQZXRMSA-N 404.510 4.121 30 1 HIEF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587143054 KNXWQCOFCOGQOS-UHFFFAOYSA-N 422.441 4.050 30 1 HIEF CNC(=O)COc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963188665 KOXIOIMBFGHSQV-AZGAKELHSA-N 411.505 4.024 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12 43207091 KAJIDAUQCMSGGN-XQASTXFUSA-N 400.530 4.313 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OCCCC2=O 587889164 WIZYZWDFCPESPO-UHFFFAOYSA-N 402.277 4.059 30 1 HIEF CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905412 SKUNYKWXPSTYJD-HXUWFJFHSA-N 423.896 4.189 30 1 HIEF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]312 2356653099 ANZIXHORKDWMAO-YEJHAXPRSA-N 412.526 4.439 30 1 HIEF CC1=C[C@@H]2O[C@]3(C=C(CO)[C@@H]2CC1=O)C[C@](C)(CC1=CC(C)(C)CCC1)C[C@@H](O)O3 2356811377 BNXDWJTTYJUUGP-JBOWJPJBSA-N 416.558 4.197 30 1 HIEF C=CC1=C2C=C(C3CC3)N(C3CCCC3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817710 DAAAHJFVXZGNHS-VWLOTQADSA-N 419.477 4.266 30 1 HIEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 72103437 NCVNFPKZXRANQE-XMMPIXPASA-N 414.484 4.076 30 1 HIEF O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1 73169042 KTSPNBFUARCTGI-UHFFFAOYSA-N 401.536 4.462 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)CC(=O)[C@H]21 2356429414 TXPREAFLNSTBRC-DBIMMYRESA-N 424.537 4.106 30 1 HIEF CC(=O)N1C(=O)SC[C@@H]1C(=O)C=CC[C@H]1CC[C@@H](C)C=CCCC(C)=CC(=O)O1 2356498702 FISAKOWYJDPHMO-ZYSHUDEJSA-N 419.543 4.210 30 1 HIEF C=C(C)C(=O)CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1 2356399115 MVTNOAAOIFWTKJ-YENTXNKWSA-N 412.526 4.142 30 1 HIEF C[C@H]1NCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O 29488250 AHPUIZQTTZGXBJ-MRXNPFEDSA-N 423.476 4.179 30 1 HIEF CCSc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@]1(C)CC(C(F)(F)F)=NN1 28710488 WULJNYBCOHLBCQ-AWEZNQCLSA-N 424.370 4.298 30 1 HIEF C[C@H]1OC2=C(C(=O)[C@@H]1C)[C@@H]1OC(=O)C=C(c3ccccc3)[C@@H]1C1=C2C=CC(C)(C)O1 238766279 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2356609878 OHZHMWYSORYJOB-ZFHKSQCESA-N 402.531 4.008 30 1 HIEF CCCCCCCC=CC(=O)C[C@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@]1(C)O 2356722568 KPENYWVACGTNKL-WMZHIEFXSA-N 402.487 4.011 30 1 HIEF N#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1 14977847 BHLKXLASADGJLD-UHFFFAOYSA-N 408.387 4.377 30 1 HIEF CO[C@H](/C=C(\C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C)[C@@H](C)O 40379686 KJZPRGNCDGAUNA-WZEAMOGMSA-N 414.586 4.368 30 1 HIEF COc1ccccc1CN1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@H]2CO 95602733 MENQJJQMXIRPEC-WSHBGFIESA-N 424.544 4.445 30 1 HIEF CCc1csc(N2[C@@H](C#N)[C@H](c3ccc(C#Cc4ccc(F)cc4)cc3)[C@@H]2CO)n1 95897979 DZJDVGNJBTYQHI-VABKMULXSA-N 417.509 4.101 30 1 HIEF C[C@@H](Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1)NC(=O)CCC#N 149641408 VFYAFKRWRVHYGH-IBGZPJMESA-N 417.553 4.430 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](/C(Cl)=N/Nc1ccc(Br)cc1)O2 587374533 YSJYTTZEFAFGEV-XQEBGNCTSA-N 408.683 4.338 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)cnc2c1 587886514 ITYNQHMYRKUFPZ-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF Cc1ccc(/C(=N/O)N2CCN(c3ccccc3)CC2)c(Oc2cccc(F)c2)n1 72101212 RARLPPBVBDZOSG-ROMGYVFFSA-N 406.461 4.279 30 1 HIEF O=C1OC2=C(c3ccccc3)C(=O)C(O)=C(c3ccc(O)cc3)C2=C1c1ccc(O)cc1 85552603 WVXLQDRAIOFPRQ-UHFFFAOYSA-N 424.408 4.372 30 1 HIEF C#CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc(F)c1)CC(C)(C)CC3 206154688 OHGAQBUPHRMCEV-FQEVSTJZSA-N 419.500 4.326 30 1 HIEF COC(=O)c1cc(Br)c2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc2c1 587190543 JSEZRDFCQOLQFQ-SNVBAGLBSA-N 400.232 4.124 30 1 HIEF CCCCc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 13672908 HYZSOOQXOVGWRH-UHFFFAOYSA-N 423.579 4.115 30 1 HIEF CCCCCCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 34717651 QXFDWRCPFASXFH-IBGZPJMESA-N 420.575 4.169 30 1 HIEF CC(C)CN(C)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82159486 KJQJJUIMXSWANQ-QZTJIDSGSA-N 405.546 4.226 30 1 HIEF CC(C)Oc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587088726 AILBRBLTWOXDMV-UHFFFAOYSA-N 420.256 4.432 30 1 HIEF CC(C)(O)C#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587614116 QWDVDMBOAGEROH-SIKLNZKXSA-N 406.459 4.279 30 1 HIEF CC[C@@H](Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NC 587879544 UBGDTBVXDKFLRR-FQEVSTJZSA-N 403.353 4.244 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cnc1C(F)(F)F 587891935 UDRBADKZDSFEQC-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF COC(=O)C(C)(C)N(C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902036 GGMOCIWGIKDMGA-UHFFFAOYSA-N 416.861 4.044 30 1 HIEF CSc1ccc(CC[C@@]2(c3ccc(C#N)cc3)c3nn(C)cc3CCN2C)cc1 963955439 PZTXGPCOKCQCCY-XMMPIXPASA-N 402.567 4.378 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@@H]12 2356510630 GBKNBSOFIBRPBO-SSGKUCQKSA-N 416.514 4.361 30 1 HIEF COc1cc(C(=O)/C=C/c2c(C(F)(F)F)nc3ccccn23)cc(OC)c1OC 169328455 NGKGDVUVHQMCBV-BQYQJAHWSA-N 406.360 4.275 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587830655 FJDKGARWXLHWCL-YBTHPKLGSA-N 402.263 4.214 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587847829 YQFCQVBUPSMAGR-LZVRBXCZSA-N 406.324 4.250 30 1 HIEF CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccc(C)cc12 653816422 NAVIRWMJEACDGO-BQYQJAHWSA-N 423.465 4.346 30 1 HIEF CC1(C)Cc2nc(N)ncc2[C@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963187054 HGMULBPSVOLEHP-OZXSUGGESA-N 409.537 4.398 30 1 HIEF COc1cc(Nc2ncccc2-c2n[nH]c(Nc3ccc(C#N)cc3)n2)cc(OC)c1 28530239 CXTIETRUHQTEGK-UHFFFAOYSA-N 413.441 4.243 30 1 HIEF CCOC(=O)[C@@H](CS)n1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CC(C)(C)CC2=O 28873255 GJBBVEXFCWAFNC-GOSISDBHSA-N 416.499 4.252 30 1 HIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccc(F)cc3F)C2)c1 29393757 QGAROWKDUWSNKV-GOSISDBHSA-N 412.484 4.303 30 1 HIEF CC(C)OC(=O)[C@H]1CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2cc(C#N)[nH]c21 45318209 SYXYQNKRRUXROU-KRWDZBQOSA-N 413.905 4.009 30 1 HIEF CC(C)O[C@H](CN)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884950 SGQYKFVLQGCOGQ-OAQYLSRUSA-N 419.352 4.129 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc2cc[nH]c12 587889510 YKASZORQYYOALJ-UHFFFAOYSA-N 402.237 4.093 30 1 HIEF CCOC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893860 HQFRFKPGSPSKBR-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CCC(CO)=CC1 2356661505 DKSGHWFSPWAVLA-LMQBNARESA-N 418.574 4.404 30 1 HIEF CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 103867572 GKFATLNNKCFTPW-SADKCHQCSA-N 418.449 4.084 30 3 HIEF CCc1c([C@H](C#N)c2cccc(F)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O 103299842 AFYKYUHCXMMPTF-LJQANCHMSA-N 409.486 4.428 30 1 HIEF CCOC(=O)C1=C(C)N[C@@H](Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 103096375 MXAKGTDLCCWGDZ-KRWDZBQOSA-N 420.431 4.033 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2cccc(OC)c12 101660879 BWGHHWSYJIRSQP-GRSHGNNSSA-N 415.392 4.164 30 1 HIEF CC1=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@@H]1[C@]1(C)O[C@H]1C 2356722762 PEBQSWUQULBCGF-JLSGAAGRSA-N 415.574 4.286 30 1 HIEF CCCCCCCCCC(=O)NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 34717647 YIWPDTBPOFQKDA-IBGZPJMESA-N 420.575 4.216 30 1 HIEF CC[C@H](CCC(=O)C(Br)=C(Br)Br)OC(C)=O 14769591 ICHOPLKOJHEXIT-SSDOTTSWSA-N 420.923 4.031 30 1 HIEF biogenic N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)NC1CCCCC1 95664641 VBWJVZDHMIPCPK-YTFSRNRJSA-N 407.489 4.187 30 1 HIEF N#Cc1cncnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 653678245 DSJQMUCJCLAJTM-UHFFFAOYSA-N 422.444 4.273 30 1 HIEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587589073 NJEZWLQAZJZUDX-HYBUGGRVSA-N 416.433 4.311 30 1 HIEF CC(C)[S@](=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896393 JUVRSRKQBKXYQU-SANMLTNESA-N 408.350 4.220 30 1 HIEF CCS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1 13589548 HTXKNIUCYYZFLF-UHFFFAOYSA-N 419.616 4.321 30 1 HIEF Cc1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12 1857544309 DAXZYVGQYZDTFR-FQEVSTJZSA-N 419.378 4.369 30 1 HIEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2[C@@H]2CCCO2)cc1Cl 62224766 VCUGEIFFNXMUDX-RCZSKKKRSA-N 421.884 4.244 30 1 HIEF CO[C@H](C)[C@H](O)C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C 2356799232 UEBULTYCUXKNAX-SEARFHFVSA-N 414.586 4.368 30 1 HIEF N#Cc1cc([C@H](NC(=O)c2ccc3cnccc3c2)C2CCNCC2)ccc1Cl 72178916 WXRUAGZWDAXXTF-JOCHJYFZSA-N 404.901 4.231 30 1 HIEF C#CCOc1ccc(CCNC(=O)[C@H](OCCC)c2ccc(Cl)cc2)cc1OC 43064655 LEMKBSHFCDADLE-JOCHJYFZSA-N 415.917 4.187 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1NC1CC1 587879750 HTFFOXOPYDTEQU-UHFFFAOYSA-N 418.280 4.186 30 1 HIEF Cn1c(Cl)nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888344 GRVLINCNPORFQP-UHFFFAOYSA-N 406.700 4.244 30 1 HIEF COC(=O)/C=C/c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894708 WOELATYUNXBFSS-WEVVVXLNSA-N 420.267 4.029 30 1 HIEF N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c2)CC1 587894311 YBQHKPSENKDCHV-UHFFFAOYSA-N 401.268 4.398 30 1 HIEF Brc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2n1 586910117 LVHJINRNXZZGTR-SFHVURJKSA-N 406.324 4.370 30 1 HIEF COc1ccc(-c2nc(/N=C(\N)n3ccnc3)sc2-c2ccc(OC)cc2)cc1 40631552 TUTTVKOJGOMLPY-UHFFFAOYSA-N 405.483 4.185 30 1 HIEF N#Cc1cccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587157129 GUZQLSBMGAOQFS-UHFFFAOYSA-N 412.222 4.171 30 1 HIEF O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 1857555479 HGRZQBDRQPTKCD-GIEPYWIESA-N 407.297 4.417 30 1 HIEF CC=C[C@H](C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)[C@@H]2[C@@H]2CC[C@@H]3O[C@]3(C)[C@]21C 2356725777 SXRBFYGAVUBLEW-JTWQERSLSA-N 414.498 4.211 30 1 HIEF C=C[C@H](C#CC#C[C@@H](CCCCCCCCCCOC(C)=O)OC(C)=O)OC(C)=O 14616339 BAXRFCYMORJODF-DNQXCXABSA-N 418.530 4.117 30 1 HIEF biogenic N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2Cc3ccccc3C2)cn1 71788618 ISVZNMLDPUVNPP-UHFFFAOYSA-N 405.845 4.192 30 1 HIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(O)=C[C@@]12C 253688408 CVPOSBHEMUUIBP-XVBNNLAESA-N 400.515 4.174 30 1 HIEF Cc1ccc(C(=O)/C=C\c2nc3c(I)cnc(Cl)c3[nH]2)cc1 587964843 DAKJNXKSHRKPSW-SREVYHEPSA-N 423.641 4.420 30 1 HIEF N#CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881062 LFJNVSKHOOLLKW-UHFFFAOYSA-N 407.684 4.260 30 1 HIEF Cc1nn(C)c(C)c1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345186 YQVXUSMYRRDOQW-GGAORHGYSA-N 405.429 4.050 30 1 HIEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)cc(Br)c(N)c1C 587900803 VRQNFVYELKBCGA-UHFFFAOYSA-N 408.679 4.188 30 1 HIEF C[C@]1(c2ccc(C#N)c(S)n2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962955859 MWBOBYSJJBHLRD-IBGZPJMESA-N 419.472 4.176 30 1 HIEF CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCS(=O)(=O)CCC[N+](C)(C)C 201549281 VKOKWIDUTKJROE-SFTDATJTSA-N 418.664 4.350 30 1 HIEF N#Cc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 23937028 JNPLLAFIFJBJQQ-UHFFFAOYSA-N 405.527 4.018 30 1 HIEF C=CCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100764720 OUTNWGHCZPJTNS-IHRKKFBRSA-N 422.525 4.218 30 1 HIEF N/C(=N\O)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(N)=N\O)cc5[nH]4)cc3)[nH]c2c1 103251448 VIEARCVLVNQGEO-UHFFFAOYSA-N 424.464 4.172 30 1 HIEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 216313755 WRZLQCCRWDWTKM-OVCLIPMQSA-N 408.435 4.292 30 1 HIEF C=CCC(=O)O[C@@H]1C(=C)[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C(=O)C[C@@]31C2 238745397 OQKHZRSIRIZAAU-JXLVSMLBSA-N 400.515 4.317 30 1 HIEF N#Cc1cc2nc(-c3nc(Cl)cnc3Br)[nH]c2cc1C(F)(F)F 587005616 NBMHPXNUMDKFSD-UHFFFAOYSA-N 402.561 4.326 30 1 HIEF Cc1c(Br)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889150 VYDBBSDVVRODBQ-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF C=CC(C)(C)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587954776 FRHQMLYUOVPPLC-UHFFFAOYSA-N 417.557 4.026 30 1 HIEF COc1cccc2c(=O)c3c(OCc4ccccc4)cc(OC[C@@H]4CO4)cc3oc12 1772613089 VSBRDTOVTBLTBP-QGZVFWFLSA-N 404.418 4.311 30 1 HIEF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@](C)(C=O)CCC[C@@]12C 2356433224 BILUXNZIXILZTL-BTRFTSHOSA-N 418.574 4.118 30 1 HIEF CC(=O)OC[C@H]1[C@@H]([C@H]2C(=O)C=C[C@H]2C)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356470603 HFGVWWLMUPWMCM-OHPRPOLWSA-N 402.531 4.427 30 1 HIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 103174607 YTVIHENQGPSJKQ-XXBNENTESA-N 424.493 4.340 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@H](C=CC=Cc1cccc(O)c1C(=O)OC)[C@H](C)OC 2356389357 SMNPDFWLUMKFBS-HXQKEGBBSA-N 414.498 4.092 30 1 HIEF N#Cc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(C(F)(F)F)cc1 103234463 WFCUZOOSCHPNLZ-UHFFFAOYSA-N 423.297 4.188 30 1 HIEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\[C@@H]1C(=O)Nc2ccccc21 98082414 DHDXNHZWVZVDJK-XGHPXPSOSA-N 418.503 4.280 30 1 HIEF COc1ccc([C@]2([C@H](F)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587554589 IUOCYTSXQLGREC-ZRCGQRJVSA-N 405.381 4.120 30 1 HIEF Cc1cccc(C[n+]2ccc([C@H]3c4c(c5ccccc5oc4=O)OC(=N)[C@@H]3C#N)cc2)c1 169730386 DFOOFDVGESGDRB-IFMALSPDSA-N 422.464 4.079 30 1 HIEF CCN(CC)c1ccc2c([C@H]3CC(=O)C4=C(C3)OC(=N)[C@@H](C#N)[C@@H]4C)cc(=O)oc2c1 169728465 SLCOSLGWNRBPCC-DEYYWGMASA-N 419.481 4.123 30 1 HIEF C=C(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 27983337 BNRLDMPZMGTURX-NAWUPNOKSA-N 402.531 4.116 30 1 HIEF Cc1c(COc2c(F)cc(F)cc2F)c2c(O)cc(/N=C\CCCN)c(O)c2n1C 169693558 AWWTVPFNWBHGCC-RROVHIOVSA-N 421.419 4.335 30 1 HIEF CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21 299860981 KFEALFUIWDTBKJ-QHCPKHFHSA-N 400.526 4.450 30 1 HIEF CCOc1n[nH]c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1Br 586979507 OBKVVZDXQIROAT-UHFFFAOYSA-N 400.158 4.005 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587830978 GPPSRKZPETXYCP-BIBXISHDSA-N 402.263 4.214 30 1 HIEF CC1(C)[C@@H](O)CC[C@]2(C)Oc3c(C(=O)C=Cc4ccc(O)cc4)ccc(O)c3C[C@@H]12 2356322588 QWEMHRHZLRHHEN-HWBMXIPRSA-N 408.494 4.485 30 1 HIEF CCC#CCOC(=O)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082723 LANMMNPDSKWBNX-OAQYLSRUSA-N 404.466 4.206 30 1 HIEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)NCc1ccccc1 253648766 WYDJZBVFPQAYBU-RKACRQDKSA-N 406.570 4.218 30 1 HIEF COc1ccc([C@](C#N)(CCCN2CCN(c3ccccn3)CC2)C(C)C)cc1OC 299840532 XYGWSVGHCJXJHY-VWLOTQADSA-N 422.573 4.119 30 1 HIEF COc1cc(OC)cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587733996 QHXOMRZLRCYNBV-YUNKPMOVSA-N 419.294 4.297 30 1 HIEF CCOC(=O)c1nn(Cc2ccccc2)c(C)c1C#Cc1cc(Cl)ccc1OC 587902712 NDQUQBDZEPLLAF-UHFFFAOYSA-N 408.885 4.478 30 1 HIEF C=CCOc1cc2oc(=O)c(C(=O)O)cc2cc1C#Cc1cc(Cl)ccc1OC 587907276 IUAKHDCJXNLQFT-UHFFFAOYSA-N 410.809 4.118 30 1 HIEF COC(=O)c1cnc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963186091 GCSLQNMWMUFACD-XXBNENTESA-N 403.507 4.316 30 1 HIEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(N2CC(O)C2)n2c1nc1ccccc12 1772614592 WALOWZFRZZEPFV-UHFFFAOYSA-N 408.383 4.226 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321 2356443448 MQDRUGPJOPOTJB-PCPCSPHGSA-N 422.521 4.267 30 1 HIEF C=CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2[C@H]1O3 13474829 HATAELBMIJKIHX-HSZRJFAPSA-N 404.466 4.277 30 1 HIEF CCN(CC)[C@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccccc1 28951202 BBMKJPDKBXILOP-RUZDIDTESA-N 403.526 4.342 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(Cl)cc([N+](=O)[O-])c1 587875579 YBHHPQITAVVZBL-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF Cc1[nH]c2c(C)cccc2c(=O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880639 VROIJCVMAASKOV-UHFFFAOYSA-N 413.304 4.162 30 1 HIEF COC(=O)c1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882457 ATCXDDKQBYMUMP-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ncnc1C(F)(F)F 587891500 IBOUJGBGEMIGDJ-UHFFFAOYSA-N 422.621 4.166 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(I)c1 587917774 SRLLNXCQNQSNQZ-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF COc1ccccc1[C@]1(CCCCC#N)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236922 SUFRVEHFEZYLGA-RDGATRHJSA-N 415.493 4.170 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(OC)cc1)=CCC[C@@]1(C)O[C@@H]21 1857570509 AFZKVCSXAHUGOD-PUQRYVKDSA-N 424.493 4.007 30 1 HIEF CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)[C@@H](O)[C@H](C(C)(C)O)O3)c1O 2356691437 JNJNAVYFPDNHIC-DNQXCXABSA-N 424.493 4.068 30 1 HIEF C=C1CCC[C@@H]2[C@@](C)(C/C=C3/[C@H](O)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@@]12C 38148094 ROPFPQOXIPMNES-WGYMBFGSSA-N 420.546 4.271 30 1 HIEF C=C[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C 136465765 RTLXALQAKKXNKS-RRZFAGEKSA-N 416.558 4.197 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)Oc5cc(OC)cc6c5C(=O)[C@H]4C6)[C@@H]3C[C@H]12 587450166 DROWJGWYAANBGI-VHLMDZAPSA-N 408.494 4.125 30 1 HIEF COc1ccc(Cl)cc1C#Cc1csc([C@H](NCC(F)(F)F)C(=O)O)c1 587912622 LWKIKYKJTBHUPX-HNNXBMFYSA-N 403.809 4.088 30 1 HIEF COc1ccccc1C1=CC(=O)C=C[C@]12c1cccc(Br)c1CCN2C 963288589 DVQXFUPOUADJHQ-QFIPXVFZSA-N 410.311 4.363 30 1 HIEF C=C[C@H]1CC[C@@H]2[C@@H]3[C@H](OC(C)=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356572671 IZVLVRXBACPBKU-KVANTKDHSA-N 416.558 4.196 30 1 HIEF O=C(C1CCCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21 95869459 BNTJDTVAKZVYPG-GPUOULLFSA-N 418.512 4.092 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccnc(Br)c1 587874961 LLBRLPLDEUYBPT-UHFFFAOYSA-N 412.114 4.056 30 1 HIEF O=NCc1cc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587888377 KATSJBIYLNIPSC-UHFFFAOYSA-N 402.237 4.111 30 1 HIEF COc1ccc2c(c1OC)[C@](CC#N)(C1CCCC1)N(C(=O)c1ccccc1N)CC2 963139703 HVICNWGBXRVAKZ-VWLOTQADSA-N 419.525 4.284 30 1 HIEF C=C(C)CC[C@@H](C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1 23339517 YOPKSOBTIYZVAH-JOCHJYFZSA-N 411.634 4.267 30 1 HIEF N#Cc1ccccc1-c1ccc(COCc2ccc(-n3cc(C(=O)O)cn3)nc2)cc1 35328020 SQDFCTFOHPPJTJ-UHFFFAOYSA-N 410.433 4.221 30 1 HIEF CC(C)N(/C(Cc1ccccc1)=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C 101965189 MAEJDGNPKASOLP-MRCUWXFGSA-N 403.504 4.044 30 1 HIEF Cn1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccccc2)cc1/C=C\C(=O)NO 587647424 HXPOCDMWWZZATD-KHPPLWFESA-N 402.410 4.267 30 1 HIEF O=Cc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883544 NRLGCZPWVJCEQS-UHFFFAOYSA-N 413.260 4.171 30 1 HIEF CCCCC=C[C@H](C)C=CC=C(C)[C@H]1[C@H](O)C(=O)C(COCC)=C[C@H]1OC(C)=O 2356785814 XQZWTTZTWBNIEU-UTWPSFJPSA-N 404.547 4.326 30 1 HIEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159461 UUXQWADDANRURA-ROUUACIJSA-N 403.530 4.266 30 1 HIEF N#C[C@H](Cc1cc2cc(-c3ccccc3)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 169708965 XHIHMNRULDIWFR-USKVXJDGSA-N 401.535 4.260 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C#N)cc1)([C@H]1CC[C@H](C(=O)O)CC1)O2 587385270 BSSTWFSWRGEQRP-BUKPSGGLSA-N 404.466 4.201 30 1 HIEF CN(C)Cc1c[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888624 KTGHAUUOWWFUMR-UHFFFAOYSA-N 414.336 4.247 30 1 HIEF CCCCNc1nc(C)c([C@]2(C)NCCc3cc4cccc(OC)c4nc32)cc1C#N 963038974 SQWOQKICTVYSRG-VWLOTQADSA-N 415.541 4.440 30 1 HIEF C/N=C(\c1cc(Br)cs1)c1[nH]c2ccccc2c1CCNC(=O)OC 1857551986 IDBBWKOTJUALLP-LVZFUZTISA-N 420.332 4.358 30 1 HIEF C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@@H]1C5 100896057 BBXYTWYGJXPWTP-PCWWUVHHSA-N 415.489 4.004 30 1 HIEF CC1=CCC[C@](C)(CC/C(C)=C/CC2=C(O)C(=O)C=C(NCC(=O)O)C2=O)[C@@H]1C 103100982 ZSZJXLIMGWEGIK-ZVULCFKQSA-N 401.503 4.008 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)([C@H](C#N)C(=O)OCC)CC2=O 587469738 OWBCLIYUPVTACT-DVECYGJZSA-N 407.466 4.217 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(Cl)ncc12 587889287 XKZCMVAYDLPCOG-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1cc(/C=C/C(=O)c2cc(C(=O)O)c3c(C)cc(C)cn23)cc(OC)c1OC 653817120 DLBJTGOEYREYFT-VOTSOKGWSA-N 409.438 4.176 30 1 HIEF C=CC[C@@]12CCN[C@@H]1n1c3nc4ccc(OC)cc4cc3c(=O)c3cc(OC)cc2c31 1772642308 HOSNAKQDHUKJQN-RPBOFIJWSA-N 413.477 4.040 30 1 HIEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)CC[C@H]23)O1)CO 2356340614 TZGHSWATRGZYMQ-IHNUPDDJSA-N 400.559 4.123 30 1 HIEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)[C@]45O[C@H]4C[C@H](c4ccoc4)[C@@]5(C)C[C@@H]4O[C@@]431)OC2 2356410879 DKRNHKHLCBAACU-WYHOJZLMSA-N 420.505 4.154 30 1 HIEF CC=C(C)[C@@H]1[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@H]2[C@H](CCC[C@H]2C)[C@@H]2O[C@@]21C 2356412476 QVIXMXLKXIWYKD-PLXPEAIOSA-N 415.574 4.286 30 1 HIEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C#N)cc2[nH]1 587141923 ZQIGEPUCCLRIGK-GOSISDBHSA-N 420.897 4.293 30 1 HIEF CCCOc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880161 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CC(=O)/C=C\c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894379 HCVBSPHERZXAEX-XQRVVYSFSA-N 404.268 4.445 30 1 HIEF Cn1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccccc2)cc1/C=C/C(=O)NO 587647748 ODCRKEDNDUQZTO-CSKARUKUSA-N 402.410 4.267 30 1 HIEF COc1cccc2cc3c(nc12)[C@](C)(c1ccc(C#N)cc1Br)NCC3 963052716 GPFGKAPTYOUYIJ-NRFANRHFSA-N 408.299 4.287 30 1 HIEF COc1ccccc1[C@@]1(CCCCCC#N)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963556346 WUNXVXRTEHZGOJ-YADARESESA-N 408.498 4.026 30 1 HIEF C#C[C@]1(c2ccc(Br)cc2F)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962629635 POXOEINQXUKSNF-ASSNKEHSSA-N 418.306 4.359 30 1 HIEF CCN/C(=N\c1ccc2c(c1)OCO2)Sc1cc(O)n(-c2ccccc2F)c1O 169689299 VHEQBKLTTQKCSG-UHFFFAOYSA-N 415.446 4.146 30 1 HIEF C=CCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1 8674037 LQEFHSUDUQPMSR-LDETYFQJSA-N 412.461 4.016 30 1 HIEF O=C1CC(c2cccc(-n3cncn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1 101136442 JFWHKBOYYMKFMW-UHFFFAOYSA-N 421.435 4.269 30 1 HIEF C[C@H](C(=O)ON)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21 103182347 JHOCVWLTLCLLAC-SSDOTTSWSA-N 418.734 4.013 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587847828 YQFCQVBUPSMAGR-DYBLOJMWSA-N 406.324 4.250 30 1 HIEF Cc1cc(C#N)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587884609 OUOQRSULIHKXAP-UHFFFAOYSA-N 408.288 4.432 30 1 HIEF Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)no1 587897647 NJSPXMPGJCDQCF-UHFFFAOYSA-N 406.294 4.124 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]nc(I)c12 587917404 JDZFERRSBTYINP-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF N#Cc1ccc2c(c1)CC[C@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185149 KLVUFEOTRFPGMC-MJGOQNOKSA-N 406.791 4.019 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cn2)c2ccc(Cl)cc12 1857560731 RGHKWMVTDDSXCB-IEBWSBKVSA-N 403.265 4.154 30 1 HIEF CC(=NCCN=C(C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 2356392013 LODANQOMOLDODE-UHFFFAOYSA-N 400.434 4.218 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@@H]1CCC1=CC(=O)OC1 5842372 POSXURGFKVMSQT-VSQYNUGQSA-N 418.530 4.437 30 1 HIEF biogenic C[C@H]1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O 40880893 YLBKDRAXARKXCP-SECBINFHSA-N 408.216 4.187 30 1 HIEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)c1 95601240 PVJUJXJQWNLLFJ-GPUOULLFSA-N 415.537 4.482 30 1 HIEF Cc1ncc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NCC(C)C 98185305 KFPQUZUXMZQUDL-UHFFFAOYSA-N 419.529 4.059 30 1 HIEF O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21 169333496 KBLCRHCFVIRBPN-UHFFFAOYSA-N 423.877 4.109 30 1 HIEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC[C@@H](C(F)(F)F)C3)[C@@H]2CC1 195524075 ATIUOFKXXHOPLM-XKFKTRIUSA-N 401.469 4.096 30 1 HIEF CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881068 LMIMMUWBFPJTIR-UHFFFAOYSA-N 420.292 4.191 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3ccc(C)cc3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857769508 QHBSNJNISDFZDK-NRTAZHGZSA-N 405.498 4.009 30 1 HIEF CC(=O)O[C@H]1[C@H](OC(C)=O)C(C(C)C)=CC=C(C)CCC=C(C)[C@H](O)C[C@@H]2O[C@@]21C 2356872133 YPDXINJZFUJWNH-KNOCVWDGSA-N 420.546 4.027 30 1 HIEF C[C@H]1CC(=O)NN=C1c1cc(F)c(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F 13587313 MAJJZDBTIUDMIM-AWEZNQCLSA-N 423.463 4.487 30 1 HIEF C#CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1OC 64550105 NLCNSWITWQEYHY-HNWKWBPYSA-N 408.450 4.029 30 1 HIEF COc1ccc(/C(=N/NC(=S)Nc2ccccc2)c2cccc(C)n2)cc1OC 95591082 DDZROPBAIAARSI-DAFNUICNSA-N 406.511 4.146 30 1 HIEF N#Cc1cccc(COc2ccccc2-c2ccn([C@H]3CCCC[C@@H]3O)c(=O)c2)c1 653705359 XMAIHMIOJDPXJK-GOTSBHOMSA-N 400.478 4.442 30 1 HIEF CCCCNc1nc(C)c([C@@]2(C)NCCc3cc4cccc(OC)c4nc32)cc1C#N 963038971 SQWOQKICTVYSRG-RUZDIDTESA-N 415.541 4.440 30 1 HIEF O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1cn(-c3ccc(Cl)c(Cl)c3)nn1)O2 1857765977 AVADMJJTJWMQJM-KRWDZBQOSA-N 412.232 4.212 30 1 HIEF CC(=O)O[C@H]1[C@@H]2C=C(C)CC[C@@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C)C3(C)C 2356444889 NGGOVTJUPVNNNR-BSXQOCJYSA-N 402.531 4.404 30 1 HIEF N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)c1 3955910 VKOVMKUTICIDLV-UHFFFAOYSA-N 418.497 4.467 30 1 HIEF CCC[C@@H]1[C@@H](O)c2cccc(O)c2C(=O)[C@@]1(C)c1ccc(O)c2c1C(=O)C(C)=CC2=O 13385739 PATAKNRHLQOFNB-JQRIVJTKSA-N 420.461 4.027 30 1 HIEF biogenic COc1ccc(C(=O)/C(Br)=C/c2ccc(N(C)C)cc2)c(OC)c1OC 29567752 ZTXFXMUEHWPLAM-VBKFSLOCSA-N 420.303 4.397 30 1 HIEF CC(=O)OC[C@H]1[C@H](OC(C)=O)C[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@@H]1C(=O)C=C[C@H]1C 34260097 HFGVWWLMUPWMCM-DCXMRNKQSA-N 402.531 4.427 30 1 HIEF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@H]1CC[C@H]([C@@]1(C)CCCC(C)(C)C1)[C@]21O[C@H]1C 197329192 APHPHCFXAWJFAA-VPEVAYMPSA-N 408.535 4.201 30 1 HIEF Cc1cccc2oc(=O)c3c(c12)O[C@@]1(C(=O)CC(C)C)O[C@H]3[C@@H]2[C@@H](C)CC[C@@]23O[C@@]13C 238732941 ZXIVDJNKBHCNCZ-SALQJFGZSA-N 424.493 4.450 30 1 HIEF COc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587878350 YUEYANBKUPNWJU-UHFFFAOYSA-N 407.684 4.237 30 1 HIEF CC1=CC(=O)C2=C(CO)CC[C@H]3[C@@]4(CC[C@]3(C)C[C@H]12)O[C@@H](/C=C(\C)CO)C[C@@H]4C 1857605795 TZGHSWATRGZYMQ-KULLELJUSA-N 400.559 4.123 30 1 HIEF C=CCC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@@H]4C(=O)C[C@@]13C2 2356538025 OQKHZRSIRIZAAU-ZNMKRVJWSA-N 400.515 4.317 30 1 HIEF C[C@](O)(COc1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 71295080 JBPGSEXXDJRVMF-NRFANRHFSA-N 414.383 4.499 30 1 HIEF CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C#N)ccc5[nH]4)c3c2)c1C 72177417 KGILHOPSCRWSDN-UHFFFAOYSA-N 407.481 4.458 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2cccc(OC)c12 101658886 YWZCLODXYXEOJW-GRSHGNNSSA-N 415.392 4.164 30 1 HIEF C/N=c1\c(N/C(O)=N/c2ccc(Br)cc2F)c(O)oc2ccccc12 103632738 AYSKUVDMULNPDU-ZHZULCJRSA-N 406.211 4.228 30 1 HIEF CCCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883841 ARZYNMGERNDVJE-UHFFFAOYSA-N 417.336 4.234 30 1 HIEF CCOC(=O)c1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892607 AZDFFULUXCBKIB-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nnc(S)o2)cc1 587895991 JDVJZTVYHOJWFM-UHFFFAOYSA-N 418.305 4.043 30 1 HIEF O=C[C@@]1(c2ccccc2Br)c2ccsc2CCN1Cc1cccnc1 962992488 GVELDWQMSHHWRW-HXUWFJFHSA-N 413.340 4.406 30 1 HIEF COc1ccc2c(c1OC)[C@H](c1ccc(C#N)s1)N(C(=O)c1ccccc1N)CC2 963135960 CLUVLKYDLZRTKF-NRFANRHFSA-N 419.506 4.007 30 1 HIEF CC(=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 1857742062 NGGOVTJUPVNNNR-QZYMZEAMSA-N 402.531 4.404 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C=C(C)CC)CC[C@@]2(C)C[C@@H]1OC(C)=O 2356398077 LDRZYGUMWIDMBB-UQWVPHONSA-N 418.530 4.442 30 1 HIEF CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=C[C@H](O)C[C@@]2(C)O[C@@H]12 2356799498 UNFRDAOFXQIOOV-CFKFVRPNSA-N 422.562 4.251 30 1 HIEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 95595397 OUGCWLDALDPEDK-IXBOPPFXSA-N 420.340 4.381 30 1 HIEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5ccccc5)[C@H]4CC[C@]3(C2)[C@@H]1O 101687265 PPFJQJCUBXHPMC-RREXJYQDSA-N 424.585 4.471 30 1 HIEF Cc1nc(Cl)c(C#N)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552345 QNFUKWRGDBGYGO-AVRDEDQJSA-N 406.825 4.498 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587746690 KFUOAEGHGGBLBE-ADLMAVQZSA-N 404.239 4.188 30 1 HIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1[C@H]1CCCN1 587877345 FVEGDQISBVWTKA-OAQYLSRUSA-N 401.337 4.437 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@@H](O)CCCC2 587885134 XYIFCAHUFWPYAT-NRFANRHFSA-N 402.321 4.464 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@H]2O[C@@]12C 2356705394 LRMWKBJDHOHUEZ-BQCBIFAWSA-N 402.575 4.032 30 1 HIEF C[C@H]1CN(C(=O)Nc2ccccn2)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1 12349541 MCSXMZQCYVMFSK-UONOGXRCSA-N 403.408 4.103 30 1 HIEF O=C1C=C2N(C(=O)c3cc4cc(Br)ccc4[nH]3)C[C@H]3C[C@@]23c2ccccc21 26170933 ZCXWTJWVFKQJAM-MCMMXHMISA-N 419.278 4.424 30 1 HIEF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C#N 29135601 WZHCAFDHWLJNET-WMOSCWKCSA-N 416.587 4.463 30 1 HIEF C/C(=N\Nc1ccccn1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 96169113 DVZGYWGHQYYSDT-RWPZCVJISA-N 411.444 4.239 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3cc(O)ccc3O)cc2)cc1 137971288 QCFVYDPWZKTWLJ-WUXMJOGZSA-N 409.463 4.103 30 1 HIEF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC#N 587572871 RMRDJZZXJXDVKT-CVDCTZTESA-N 403.390 4.006 30 1 HIEF CCOC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893781 CXARNRVYOAERIL-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ncnc(Cl)c12 587898903 OUJLHZGGQSKNTP-UHFFFAOYSA-N 410.713 4.362 30 1 HIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 1857566231 REVBLTONXRAVOO-INIZCTEOSA-N 419.344 4.396 30 1 HIEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(C(=O)O)[C@@H](O)C[C@H]23)O1 2356326702 ZSJYWMNHPFESLM-TUFQFQGMSA-N 414.542 4.214 30 1 HIEF CCCCCCCCCC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)NC2 2356720235 ULFALXMSXVAKOT-UHFFFAOYSA-N 417.502 4.238 30 1 HIEF C[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215723 VZYQNOPWCYKLPX-OBVYRJPXSA-N 406.611 4.139 30 1 HIEF C=C(C)[C@@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@H]2CC/C(CO)=C/C1 95919360 DKSGHWFSPWAVLA-CYRFYYNVSA-N 418.574 4.404 30 1 HIEF biogenic,in-vitro CCc1nccc(-c2ccc(Cl)c(C(=O)NC)c2)c1C#Cc1ccc(N)nc1C 202386648 WFQNRSJXMVHCQG-UHFFFAOYSA-N 404.901 4.009 30 1 HIEF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(Br)=CC1=O 587678480 CVSUDXHVEWTXJC-ABKXIKBNSA-N 415.100 4.126 30 1 HIEF Cc1nccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883652 RCOVEEDSVBLNLV-UHFFFAOYSA-N 410.304 4.469 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(Br)cnn(-c2ccccc2)c1=O 587912367 MPIGBTMDTFLZIL-UHFFFAOYSA-N 415.674 4.057 30 1 HIEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2F)c1Cl 1857653576 DAROXLJJRUXYRU-LSHDLFTRSA-N 405.861 4.160 30 1 HIEF C=C1CCN([C@H](C(=O)OCc2ccc(C)cc2)C(C)C)S(=O)(=O)c2ccccc21 13660000 IPVFGCCAJKPADV-QFIPXVFZSA-N 413.539 4.171 30 3 HIEF N#Cc1c(Nc2ccc(F)c(Cl)c2)c2cc(NCc3c[nH]cn3)ccc2[nH]c1=O 28604240 KBAQVTZCCGAGHD-UHFFFAOYSA-N 408.824 4.271 30 1 HIEF Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1 40421415 BMRBPHNMEXQOHH-UHFFFAOYSA-N 418.453 4.151 30 1 HIEF C/C(=C\C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O 101642028 SPPJKTQILUGRMJ-LULQDDRCSA-N 414.505 4.038 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccccc1C 104111873 QUVXXZJJLRUVNB-KWVNHABPSA-N 411.498 4.400 30 1 HIEF C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)[C@@H](O)C[C@@]2(C)[C@@H]1CCc1ccoc1 238737327 ZHOWBEMYNKDACZ-HOEIGEIQSA-N 416.558 4.442 30 1 HIEF Cc1c(F)ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1C 473201090 VULRMWZBGQHMQV-UHFFFAOYSA-N 415.421 4.441 30 1 HIEF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 586929984 FHYFZVVVQLQWNI-UHFFFAOYSA-N 422.432 4.151 30 1 HIEF COC1=CC(=O)c2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587806432 AUZFBJVFAAXZEF-BIBXISHDSA-N 402.263 4.093 30 1 HIEF C=CCNc1nc(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587849501 ADYWJZYXTRNUCT-MLCYQJTMSA-N 410.356 4.749 30 1 HIEF Cc1noc(N)c1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883390 JKWGZOQMMKLWOK-UHFFFAOYSA-N 414.292 4.249 30 1 HIEF COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C#N)c3)n2)cc1 1857536127 ZITMBPBMEICYHC-UHFFFAOYSA-N 419.448 4.477 30 1 HIEF Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1 95589422 MFZCBEQXFXXPNC-UHFFFAOYSA-N 410.477 4.477 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccccn2)cc1 587883875 BXTCXOSRCASZPA-UHFFFAOYSA-N 423.299 4.330 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)ccc1C(F)(F)F 587892822 NNZBTKKIQZFXBW-UHFFFAOYSA-N 416.226 4.215 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)ncnc2s1 587898430 IIDLCVBPTNKLMV-UHFFFAOYSA-N 410.713 4.362 30 1 HIEF CNC(=O)COc1ccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963188662 KOXIOIMBFGHSQV-AOYPEHQESA-N 411.505 4.024 30 1 HIEF O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(Br)ccc2C1=O 1772642085 QOBMTIBXBAECLW-OWBHPGMISA-N 420.060 4.183 30 1 HIEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(N2CCNCC2)n2c1nc1ccccc12 1772655161 KDZSPWXOHHFIMQ-UHFFFAOYSA-N 421.426 4.455 30 1 HIEF CC=CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@@H](C)O)C1=O 2356719806 ISHIUSZGAFLPLK-NJLFGQAVSA-N 413.558 4.014 30 1 HIEF CC(=O)Oc1cc2c(cc1C(C)C)[C@H](OC(C)=O)[C@@H]1C[C@@]2(C)[C@@H](C=O)C(C)(C)C1=O 14967024 WPFFFCFKBSDSFI-COFNMNJVSA-N 414.498 4.041 30 1 HIEF CC(=O)[C@@H]1[C@@H](O)C[C@@H]2[C@@](C)([C@H]1C=O)[C@H](O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 140168694 GQEUTUBASUQEIX-JGRNZGOLSA-N 418.618 4.407 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1 169687793 KBPMBBOBMLYWBG-MTQWGCILSA-N 416.500 4.480 30 1 HIEF C#CCOc1ccc(OC)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587796742 UZLVGSLPLCWKJQ-MPBGBICISA-N 404.279 4.232 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C1=C(C2=O)[C@@H]2O[C@@H](C)[C@@H](C)c3c(C)c(O)cc(c32)O1 2356417812 MYKUBENCMVPBLA-USRMPOSGSA-N 412.482 4.207 30 1 HIEF CC(C)CONC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 28953099 KVUVRWPNFFEHSE-INIZCTEOSA-N 417.531 4.349 30 1 HIEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159745 CFYCMMJMYLXCHY-CALCHBBNSA-N 403.530 4.488 30 1 HIEF N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3ccc(F)cn3)cc2F)cc1F 473194473 JUFHVFZHHFIQGP-UHFFFAOYSA-N 423.347 4.103 30 1 HIEF Cc1csc([C@](O)(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C(F)(F)F)n1 587095303 ZYUKRBCUKKBSOH-CYBMUJFWSA-N 413.318 4.478 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@]4(C)Oc5cc(OC)cc6c5C(=O)[C@H]4C6)[C@@H]3C[C@H]12 587450158 DROWJGWYAANBGI-GYBDAEQTSA-N 408.494 4.125 30 1 HIEF N#CCCn1cc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(-c2ccccc2)n1 962730083 LPDPVZJEHYJUSL-FPOVZHCZSA-N 424.426 4.199 30 1 HIEF CO[C@](C)(C=C[C@H](C)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C 2356435656 JLTZJSMHAJUVNI-ROWOYEQZSA-N 414.586 4.368 30 1 HIEF CC(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 2356525711 ZKMLHGBCVKDJBY-SSSJNXOISA-N 416.602 4.447 30 1 HIEF CCCCCCCC=CC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)NC2 2356699416 RXRDBSDLVSHDGL-UHFFFAOYSA-N 415.486 4.014 30 1 HIEF C[C@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12 40974868 AOYORYCIQQUHIQ-IBGZPJMESA-N 420.520 4.202 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc3oc4c(CC(=O)C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 49021090 YYWJPHKWQNAJGS-IVZQSRNASA-N 422.477 4.346 30 1 HIEF biogenic COc1ccccc1CN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119722 RDFICJUXXSBUER-LJQANCHMSA-N 418.415 4.402 30 1 HIEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)NC4CCCCC4)[C@@H]3CO)cc2)cc1 95898245 UEJLJRRJJUOYFY-SMIHKQSGSA-N 419.525 4.057 30 1 HIEF CC(=O)N(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1 199461017 WCIRNCDKMKRLHK-UHFFFAOYSA-N 412.497 4.342 30 1 HIEF CCc1ccc(C(=O)OC)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878769 TVMSQTSTVOUJCF-UHFFFAOYSA-N 404.293 4.053 30 1 HIEF C=C(C)C(=O)CCC(C)=CCc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 2356558779 LNXJFMOAANFLIC-UHFFFAOYSA-N 424.449 4.486 30 1 HIEF N#Cc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12 13742585 FFFAVVFHLJSPNS-UHFFFAOYSA-N 409.489 4.229 30 1 HIEF N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(C(=O)O)cc2)cc1 58563995 UCQQMFOVKKIDBJ-OAQYLSRUSA-N 424.416 4.047 30 1 HIEF C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]1C 473128506 BZEFQUTWHGLKRU-GAGXKEPLSA-N 416.901 4.159 30 1 HIEF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2c(O)cccc2C1=O 587832100 JETAZAHAFACCBN-YBTHPKLGSA-N 402.263 4.214 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC[C@@H]2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@@H](C)[C@@]1(O)C2=O 2356409165 AYOLWPDKLHMJJC-WEVIUVRESA-N 414.542 4.055 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(=O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@@H]2O[C@@]21C 2356447466 TZLAKQNUAICCGL-IPYJWSGXSA-N 400.559 4.240 30 1 HIEF C=C1[C@@H](C)CCC[C@]1(C)CCC(C)=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O 2356542122 UROJLZLBFBJHLR-NPMXOYFQSA-N 401.503 4.008 30 1 HIEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 103974245 UTDHPGQUFUIXFN-GOBJLOIFSA-N 420.852 4.370 30 3 HIEF C=CCc1cc(CCC(=O)OCCCCCC)ccc1C#C[C@@]1(O)CN2CCC1CC2 1540167 UEPKMXPNPMQQNU-HHHXNRCGSA-N 423.597 4.279 30 1 HIEF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCC#N 4214558 QGTRLOQJKZTIME-ROUUACIJSA-N 406.870 4.292 30 1 HIEF CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3C)cc2)CC1 13859972 DCSHODGQAYSURK-UHFFFAOYSA-N 407.514 4.077 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188801 KTLYVMHWENVCAM-KTEJLVHJSA-N 406.998 4.336 30 1 HIEF C=CCN1C[C@@H]2c3[nH]c4ccccc4c3C[C@H]1CN2Cc1ccc(OC)cc1OC 40950874 FTZCPWKLEAUZFH-FDDCHVKYSA-N 403.526 4.155 30 1 HIEF C[C@H](CCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49808488 AODFARBLGNNMTC-CJYHGTEESA-N 405.579 4.273 30 1 HIEF Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)n1 96271604 NLKCNJJOSWUYBO-UHFFFAOYSA-N 404.451 4.035 30 1 HIEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OCC2CCCC2)cc1 103175664 XRYSZSJWSCXDJA-WYMPLXKRSA-N 401.413 4.467 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccccc1C 104111878 QUVXXZJJLRUVNB-AEKQNKNRSA-N 411.498 4.400 30 1 HIEF Cc1csc([C@@](O)(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C(F)(F)F)n1 587095126 YHBCWBCYKWWEOE-AWEZNQCLSA-N 420.338 4.211 30 1 HIEF CCOC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874650 DZZPMYWHTYXQRE-UHFFFAOYSA-N 404.293 4.075 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2cc(C=O)ccc2OC)c1C 587902532 GYCIUAHCAPQHLR-UHFFFAOYSA-N 408.885 4.431 30 1 HIEF CC1=C(C(=O)OCc2cccnc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 1857774941 IWAYVXJIEMXDJZ-NRFANRHFSA-N 408.885 4.446 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC=C2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@@H](C)[C@@]1(O)C2=O 2356561326 YSELIEXBEOSFJS-UVRYHREQSA-N 412.526 4.180 30 1 HIEF Cc1ccccc1-c1cc([C@@](O)(c2ccc(C#N)cc2)c2cncn2C)ccc1C#N 13488780 KKJPSAVOCOHZGT-SANMLTNESA-N 404.473 4.423 30 1 HIEF N#C[C@H](C(=O)NCc1cccc(F)c1)c1nc2ccccc2nc1N1CCCCCC1 95584002 JDFVSZZWJMZSAN-IBGZPJMESA-N 417.488 4.073 30 1 HIEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)N1 169299950 BWKBENSALDRHJU-FMWKFLBASA-N 404.539 4.064 30 1 HIEF COc1cc2ncc3[nH]c(=O)n(-c4ccc(C#N)cc4)c3c2cc1OCc1ccccc1 200357140 HZKMYZMECLHNPR-UHFFFAOYSA-N 422.444 4.326 30 1 HIEF COC(=O)C[C@](C#N)(O[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C)c1ccccc1 299815593 XGWHBQUKHSXNBJ-RJWCWCMFSA-N 414.398 4.185 30 1 HIEF CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(CCO)CC2 299855932 CBDYNBDMXMXMHG-UHFFFAOYSA-N 421.589 4.391 30 1 HIEF C[C@@H](CC(=O)O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880019 NPVTZUIJVZMSOS-AWEZNQCLSA-N 404.293 4.282 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)(F)F 587891520 IYBRNXWEPZQPRE-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF CCCCCCC[C@H]1Cc2ccccc2[C@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 8682177 CIACMOSMMGZILX-FXAWDEMLSA-N 419.518 4.044 30 1 HIEF CNc1ccc([C@@H]2c3ccccc3N/C(=N\CCCNCCCCN)C2(C)C)cc1 13678619 LIFMZQDUSYOJSJ-HSZRJFAPSA-N 407.606 4.429 30 1 HIEF CC(C)(C)c1ccc(CO/C(S)=N\Cc2ccc(NS(C)(=O)=O)cc2)cc1 28468021 QWNIDKSUBWBWIM-UHFFFAOYSA-N 406.573 4.358 30 1 HIEF COc1ccccc1NC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1 100101609 NSZAVFHWVHWLEX-YXFZHOHLSA-N 424.504 4.206 30 1 HIEF C=C1C(=O)C(O)=C[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)OC 238752596 TXACPBSBGQDJJQ-BAINDKLWSA-N 406.519 4.147 30 1 HIEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2cccc3c2c1CC3 587213427 ROKRMXTZVDRKNK-NRFANRHFSA-N 408.542 4.211 30 1 HIEF CCCCCCCCC=CCCCCCCCC(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356413996 DGZSANMIOVATAZ-MALNDZBISA-N 414.583 4.006 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)NCc3ccccc3)cc2)cc1 113409390 BXODKVXVLIPDMC-HXUWFJFHSA-N 410.517 4.084 30 1 HIEF C=CCc1cccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586941857 CSOZAMMRMFHSRE-UHFFFAOYSA-N 410.326 4.119 30 1 HIEF COc1cc2c3c(c1)O[C@@]1(CCCc4nc(C#Cc5ccccc5)ccc41)[C@@H](C2)C3=O 587437031 VOUDHRBEEKVPEL-WXVAWEFUSA-N 407.469 4.469 30 1 HIEF CC(C)(C)C(=O)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587898126 CZZCYIAZAMJWRH-UHFFFAOYSA-N 424.353 4.145 30 1 HIEF CC(C)(C)OC(=O)C[C@@]1(C[C@H](O)CC#N)NCCc2cc(-c3ccccc3)ccc21 962661647 KALSDLBMQZXTQT-PXDATVDWSA-N 406.526 4.091 30 1 HIEF CCCN1[C@H](C)Cc2ccccc2[C@@]12C(C)=C1C(=CO[C@H](C)[C@H]1C)C(=O)[C@H]2C(=O)O 963243923 UHXDIWVWKNRJOW-GTVPDWJCSA-N 409.526 4.077 30 1 HIEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)c(F)c2)cc(C)c1C#N 1772592709 SUYOQQGNJSOVRX-UHFFFAOYSA-N 415.421 4.441 30 1 HIEF CC1=C(CCCC(=O)NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O 1857617330 BUYROFCLBJTALP-UHFFFAOYSA-N 400.478 4.393 30 1 HIEF CC(C)=CC(=O)O[C@@]12C=C[C@@](C)(O1)[C@H](O)C[C@@H]1C(C)=CC(=O)[C@@H](C(C)C)[C@@H]1C=C2C 2356792714 KBWWWLPFKYNUAB-OHEZUVPWSA-N 414.542 4.282 30 1 HIEF C[C@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1cccc2ccccc12 82065356 WMHMFUHKCVYKDN-JPYJTQIMSA-N 415.493 4.268 30 1 HIEF CC1(C)OCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587883996 BBXATTNPJFBGGV-UHFFFAOYSA-N 404.293 4.349 30 1 HIEF Brc1cncc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911473 YZKDCAFAOJCDII-SFHVURJKSA-N 406.324 4.370 30 1 HIEF Cc1nc(Cl)nc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881760 ZZVDCZZGFCZCHR-UHFFFAOYSA-N 403.096 4.109 30 1 HIEF CCC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 27214310 FUGVPVYKBGWZMC-NYXPSTISSA-N 406.611 4.317 30 1 HIEF Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12 45384672 SCAGPVXSZNKRRF-UHFFFAOYSA-N 412.290 4.422 30 1 HIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc3ccccc3c2)cc1 71330417 JHHKFVMPLCXAKA-KSFYIVLOSA-N 401.462 4.107 30 1 HIEF O=C(/C=C/c1cn([C@@H](/C=C/c2ccccc2)Cc2cccc3ccccc23)nn1)NO 72177250 IYGHYAJKSQYVPQ-ZHRBMVOGSA-N 410.477 4.447 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587230452 KLPUCFREWYBKHV-UHFFFAOYSA-N 409.428 4.433 30 1 HIEF N#CC[C@]1(c2cccc([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573914 DKXMNRHKGXADMR-SIKLNZKXSA-N 402.362 4.071 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N)c(C#N)c2Cl)N1 587846961 VOEUCMXTRXJESS-CAAJLBCPSA-N 400.704 4.381 30 1 HIEF CCOC(=O)CC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1F 587914713 GMCVQVIXJFLABU-UHFFFAOYSA-N 404.821 4.032 30 1 HIEF CC(=O)O[C@]1(C)CCC(=O)C(C)=C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@@](C)(OC(C)=O)[C@@H]21 2356500099 NOLWVVAWLQNHLJ-HWAKQELZSA-N 420.546 4.005 30 1 HIEF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCC#N 4153287 XFEZMLFIOWSQFP-VWNXMTODSA-N 413.477 4.360 30 1 HIEF C=C(C)[C@@H](O)Cc1c(O)c(C(=O)CCC)c2oc(=O)cc(-c3ccccc3)c2c1O 14586013 XSNRTHHONWPPCD-SFHVURJKSA-N 408.450 4.334 30 1 HIEF biogenic C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)[C@](C)(OC)NC1=O 28972519 XXJNZGPUCVMTGE-OKPLFKEKSA-N 421.541 4.090 30 1 HIEF CC(C)OC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)CC(C)(C)c2cc(C#N)[nH]c21 45253701 XNZOQPBFGDNYCQ-QGZVFWFLSA-N 413.905 4.009 30 1 HIEF Cc1ccc(-n2cnc3c(N4CCSCC4)nc(-c4ccc(C#N)cc4)nc32)cc1 49088115 LNVKEPQDMUVPAN-UHFFFAOYSA-N 412.522 4.216 30 1 HIEF CCSc1nnc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1 68574357 FOXQPZKKNAFJKW-UHFFFAOYSA-N 407.283 4.262 30 1 HIEF biogenic C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1 148944226 HWQSOMYONXCKSF-LBPRGKRZSA-N 400.417 4.163 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C\C=C/[C@@H](C)/C=C\CC(C)C)[C@@H](O)C1=O 238765665 FDOULUQOWBCFGD-WDVNGABNSA-N 404.547 4.182 30 1 HIEF Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccc(F)cc3)o2)s1 299825342 LUWFMAZGNOTFQU-AWQFTUOYSA-N 413.459 4.476 30 1 HIEF NC(=S)N/N=C(\COc1cccc2ccccc12)c1ccc(Br)cc1 473112049 CMDMKRAPLCHJSU-OQKWZONESA-N 414.328 4.219 30 1 HIEF CCOC(=O)[C@H](CCC#N)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339773 SQSROEXVBQAXHU-LEDOBFOHSA-N 411.429 4.132 30 1 HIEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587435150 CDJHMOUGZQJXGG-NSYGIPOTSA-N 413.477 4.455 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N)c(C#N)c2Cl)N1 587846966 VOEUCMXTRXJESS-IYQDAUBNSA-N 400.704 4.381 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)c(F)c1 587894100 SUSFBVRQCHAAKQ-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF CC1(C)OB(c2ccc3sc4c(c3c2)CCN(Cc2cccnc2)C4)OC1(C)C 1772642178 XJVCPDCHMUCBDC-UHFFFAOYSA-N 406.360 4.154 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1CC=C1CCOC1=O 2356318417 ORYZXVVCJLSUMO-LBDJIDRHSA-N 418.530 4.133 30 1 HIEF C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O 8860671 DIHDSEMUVWKYSB-HSZRJFAPSA-N 406.459 4.016 30 3 HIEF N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238537 QEZDMAJFJSFBHT-UHFFFAOYSA-N 409.858 4.274 30 1 HIEF C[C@@H](O)[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1nnc(-c2ccc(C#N)cc2)o1 115974009 QFWHOBZCMVQJMF-PIGZYNQJSA-N 413.359 4.033 30 1 HIEF C[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 27215731 VZYQNOPWCYKLPX-NHIUDEBISA-N 406.611 4.139 30 1 HIEF CCN(CCC(C)(C)C)Cc1c(CC(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143587443 LSIVNTAZQRMVPR-CMDGGOBGSA-N 400.567 4.310 30 1 HIEF N#Cc1ccc(-c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)cn1 146893166 CTOVCSFTOYJXHA-IYBDPMFKSA-N 400.467 4.042 30 1 HIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)C[C@@H](C)CCC 144048129 HQAWIENKLMQWHU-DXRVJIQQSA-N 400.567 4.454 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)O2 587384874 KIACAXHMSUORNT-FQEVSTJZSA-N 408.408 4.339 30 1 HIEF CN1CCN(c2ccc([C@@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)CC1 587512023 BLJDQXBSPDTPJS-AREMUKBSSA-N 415.537 4.092 30 1 HIEF CN(Cc1ccccc1)C(=O)c1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 202399963 LWXIAVPNMVADTM-UHFFFAOYSA-N 409.445 4.473 30 1 HIEF N#Cc1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C#N)cc4[nH]3)[nH]c2c1 1857642712 AHUBDLOHRHJRSJ-DFKUXCBWSA-N 414.432 4.281 30 1 HIEF C=C[C@@]1(C)CC[C@@]2(O)[C@H](CC[C@@H]3[C@](C)(COC(=O)CC(=O)OC)CCC[C@]32C)C1 14656801 XDJJITKEIQBIQA-OHUINNRQSA-N 406.563 4.423 30 1 HIEF CC(=O)c1cc(C#Cc2cccc(NC(=O)c3cccc(F)c3)c2)sc1NC(N)=O 72140813 ZDMXRCLVRNJOCF-UHFFFAOYSA-N 421.453 4.233 30 1 HIEF C[C@@]12CCC=C(CO)CC[C@@H]3/C(=C\c4cccc(C(F)(F)F)c4)C(=O)O[C@@H]3[C@@H]1O2 1857555619 IQXBMVSQHHJAPE-VAVYVJLASA-N 408.416 4.281 30 1 HIEF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCC#N 4152815 VFXPTFIUEHUXOT-FYYLOGMGSA-N 405.498 4.330 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]3(O)C=C[C@](C)(O3)[C@@H](OC(=O)CC(C)C)C[C@@H]12 34105728 BOBDCOGZWNIMCU-QQJVJCJQSA-N 416.558 4.362 30 1 HIEF CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC 64428847 YPHDLVFDQFIBJY-NXZHAISVSA-N 410.466 4.453 30 1 HIEF COc1ccc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@H]3CC(=O)O)no2)cc1C#N 84671365 OATUWSDSRIXNTA-ZDUSSCGKSA-N 414.421 4.201 30 1 HIEF N#CC1CCN(c2cccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1 145920990 QYQVKWLGKPGXRI-CALCHBBNSA-N 405.527 4.453 30 1 HIEF O=C1ON=C2C=C(c3ccc(Br)cc3)C[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]12 299832637 KAJXWWGKSGZOBJ-SJLPKXTDSA-N 413.227 4.457 30 1 HIEF CC(C)(C)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2n1 587089625 WMFQSAKIWDCUHK-UHFFFAOYSA-N 419.272 4.338 30 1 HIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 587192200 WSBZNGZXWLUWML-MRVPVSSYSA-N 422.080 4.495 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1[N+](=O)[O-] 587262406 UGPHVXBMBGHMKG-UHFFFAOYSA-N 415.405 4.199 30 1 HIEF COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)([C@H]1CC[C@H](C(=O)O)CC1)[C@@H](C2)C3=O 587429586 QACOFOLNPADEGJ-RSIUFYSGSA-N 417.461 4.101 30 1 HIEF C=CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880878 FQGHVWYXBMVQLR-UHFFFAOYSA-N 402.277 4.081 30 1 HIEF C=C[C@](C)(CCC=C(C)C)C1=C[C@@](C=COC)([C@H](O)COC(=O)C(C)=CC)OC1=O 2356593191 ANSQHXGWDXGCGV-HUVFLSCGSA-N 418.530 4.178 30 1 HIEF COc1ccc2[nH]c(-c3cccnc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1 49070458 WXXQJPCZRLPSPS-JMIUGGIZSA-N 400.390 4.266 30 1 HIEF C[C@@]1(c2cccc(C/C(=N/O)c3ncc(Cl)cc3Cl)c2)CCSC(N)=N1 96172031 HAPGYKAKAOYKDF-XHFXOGKZSA-N 409.342 4.476 30 1 HIEF CCc1nc(C)c(C(=O)Nc2nnc(C(F)(F)C(F)(F)C(F)(F)F)s2)s1 103179317 QQTPFWXUJRIFAK-UHFFFAOYSA-N 422.351 4.407 30 1 HIEF O=C1ON=C2C=C(c3ccc(Br)cc3)C[C@H](c3cccc([N+](=O)[O-])c3)[C@H]12 299832633 KAJXWWGKSGZOBJ-AEFFLSMTSA-N 413.227 4.457 30 1 HIEF CCOC(=O)[C@H](CCC#N)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339744 SQSROEXVBQAXHU-GREBRCKQSA-N 411.429 4.132 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCCCC2=O)c1 587882063 KCRKZPJFTKEGCI-UHFFFAOYSA-N 415.320 4.221 30 1 HIEF CC=C(C)[C@@H]1[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@H]2[C@H](CCC[C@H]2C)[C@H]2O[C@@]12C 2356412475 QVIXMXLKXIWYKD-KIDXGDRDSA-N 415.574 4.286 30 1 HIEF C=C1c2c(c(O)c(C)c3ncsc23)O[C@@H](C(C)(C)O)C[C@@H]1OC(=O)C(C)=CC 2356767327 AONAZOLOPHLZDH-UONOGXRCSA-N 403.500 4.124 30 1 HIEF COC(=O)N1CCCC[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28353074 SKJSGOUHYXAGPF-LJQANCHMSA-N 421.501 4.148 30 1 HIEF Cc1nc(CN2CC(C)(C)[C@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cs1 72120387 KNVAZUSORIHSHW-MRXNPFEDSA-N 409.433 4.158 30 1 HIEF N#Cc1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1 587117460 DMBWBYQUUARPLF-UHFFFAOYSA-N 412.331 4.273 30 1 HIEF CCOC(=O)[C@H](C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882988 QMCFWYVMCLYLAN-OAHLLOKOSA-N 418.320 4.370 30 1 HIEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c(F)c2[nH]1 587896412 SUZSXCKACLNVDR-UHFFFAOYSA-N 408.235 4.167 30 1 HIEF Nc1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Cl)cc2s1 587899201 WMLRPZHOPLTPKI-UHFFFAOYSA-N 424.740 4.549 30 1 HIEF COc1cc(C[C@H](O)c2ccc(-c3cccc(C#N)c3)cc2)c([N+](=O)[O-])cc1OC 653711620 YUEOXTHRKSJJTC-NRFANRHFSA-N 404.422 4.427 30 1 HIEF C[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCC(C#N)CC3)c2cn1)c1ccccc1 1772621864 PMXYGIGLBVNVJB-HPUBIQBYSA-N 404.474 4.302 30 1 HIEF C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F 13587307 IDOOJIHMUUBRGH-HNNXBMFYSA-N 405.473 4.348 30 1 HIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3[C@](C)(CCC[C@@]3(C)COC(=O)CC(=O)OC)[C@H]2CC1 200556058 GMVLPNUKNBYSLA-RJKARWBRSA-N 404.547 4.199 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1[N+](=O)[O-] 587917708 QPIHTKAHVLTOKN-UHFFFAOYSA-N 413.598 4.261 30 1 HIEF CCCNc1cc(OCC)c(Br)cc1-n1c(OC)cc(C#N)c1OC 587935855 GRILDDJBOMQVTO-UHFFFAOYSA-N 408.296 4.349 30 1 HIEF C[C@@]1(c2ccccc2)CN([C@H]2CC[C@@H](n3c(O)nc4cc(C#N)ccc43)CC2)C(=O)O1 1772616486 ZUWRVGWQYARPML-GLDPYIMESA-N 416.481 4.465 30 1 HIEF O=c1oc2ccc(C#CC3(O)CCCCC3)cc2cc1-n1cc(-c2ccsc2)nn1 36388796 WDONKEDHNAQCOI-UHFFFAOYSA-N 417.490 4.149 30 3 HIEF COc1cccc(CCNc2c(C#N)c3n(c4ccccc4[n+]3C)c3ncccc23)c1 13223109 UUSGCUSLFPVUFI-UHFFFAOYSA-O 408.485 4.000 30 1 HIEF O=C1CCCC2=C1[C@H](c1ccc(F)c(-c3cccs3)c1)C1=C(CCS1(=O)=O)N2 103303461 FUXIIWSKHWWPCB-IBGZPJMESA-N 415.511 4.278 30 1 HIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 103865947 IMWYNHBROKLMQW-DVSFFSCISA-N 415.486 4.179 30 1 HIEF N#Cc1ccc(Oc2ccc(-c3cccc([C@@H](O)CO)n3)cc2)c(C(F)(F)F)c1 114592910 WUWXYQGCNSQBKD-IBGZPJMESA-N 400.356 4.457 30 1 HIEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(c4ccccc4)CC3)n2)cc1 201743941 FUUXUBXAMMJPER-UHFFFAOYSA-N 403.507 4.189 30 1 HIEF N#Cc1cccc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccc(F)cc2)c1 299868134 QYMTVQBVFHZLOB-UHFFFAOYSA-N 409.467 4.389 30 1 HIEF C=CCc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587088747 BBTJAIVNEJUFOC-UHFFFAOYSA-N 402.241 4.374 30 1 HIEF N#Cc1cc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2cc1C#N 587113947 OVAQPTNARWRWEN-UHFFFAOYSA-N 415.400 4.197 30 1 HIEF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@H](C#N)C(=O)OCC)CC2=O 587469741 OWBCLIYUPVTACT-NTKDMRAZSA-N 407.466 4.217 30 1 HIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(F)(F)F 587893173 WBCMQWBPVYXCCK-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C2=C[C@H](c3cccnc3)NN2)c1 587901924 AEXNTODPNQXJRD-HXUWFJFHSA-N 403.869 4.039 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccccc2)c2ncccc12 587919114 GIQHWVGUHIERGC-UHFFFAOYSA-N 422.893 4.335 30 1 HIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1 1857586852 LENLOHNSNRUXIC-CBFMJHRQSA-N 404.869 4.293 30 1 HIEF CC1(C)CC(=O)Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884129 DLLJBAZVRBFWON-UHFFFAOYSA-N 415.320 4.324 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c3c(c1)CCCN3CCC2 587886928 VYMKNKYOLSYTPB-UHFFFAOYSA-N 413.348 4.403 30 1 HIEF C=C(NNc1ccccc1)[C@@H]1C(=O)OC(C)=C[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963117649 XMQNRVUYYUOVDD-NIRIFSCTSA-N 419.500 4.249 30 1 HIEF Cc1cc(Nc2ccc(C#N)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1 1772644751 OSXANEXPVMBTSQ-UHFFFAOYSA-N 412.482 4.217 30 1 HIEF COc1cccc(OC)c1-c1ccc(C[C@@H](Nc2cccc(C#N)c2)C(=O)O)cc1 13439246 SEVKZCWNOUEJPL-HXUWFJFHSA-N 402.450 4.350 30 1 HIEF O=C(Nc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccccn1 102973790 URHMSTCCEYHTGL-UHFFFAOYSA-N 403.825 4.275 30 1 HIEF CCOC(=O)[C@H](CCC#N)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339778 SQSROEXVBQAXHU-NOXFTYBFSA-N 411.429 4.132 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2(O)CCCC2)c1 587882307 UGUPDNVOODPJGB-UHFFFAOYSA-N 402.321 4.465 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]1O 2356621194 ROPFPQOXIPMNES-DHVDGWRBSA-N 420.546 4.271 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296965 JUIQIJKUDZJDLR-AEFFLSMTSA-N 406.244 4.254 30 1 HIEF C=C1C[C@H](OC(C)=O)[C@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@@H]12 15209110 UEZQKXQUGANOKW-VEFIHZBASA-N 400.515 4.153 30 1 HIEF biogenic N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2[C@H]2CCCO2)cc1Cl 58576268 VCUGEIFFNXMUDX-CZTZKLFOSA-N 421.884 4.244 30 1 HIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cccc(F)c4)o3)CC2)c1 73280713 YLJFSQIUYINUEK-UHFFFAOYSA-N 402.469 4.297 30 1 HIEF CC(=O)O[C@H]1C[C@]2(O[C@@H]2C[C@@]2(C)[C@@H]3CCC=C[C@]3(C)CC[C@H]2C)[C@@H](OC(C)=O)O1 253633529 HZLOGZGIGYPTFC-BROAIODCSA-N 406.519 4.122 30 1 HIEF Cc1nnn(C23C[C@H]4C[C@@H](CC(CC(=O)c5coc6cc(C#N)ccc56)(C4)C2)C3)n1 587278343 FRCUUNIYIPNCEI-PQJGELLGSA-N 401.470 4.168 30 1 HIEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC#N 587568283 BIDPZHGQNMNDKL-REWPJTCUSA-N 403.390 4.006 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)Oc2cccc(Cl)c2)N1 587704778 VFLLGTLJUJVZET-AQQIJUCISA-N 412.686 4.463 30 1 HIEF Cc1c(C(=O)O)oc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885226 CJXODUMKXOPSQZ-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3ccccc3[nH]1)=CCC[C@@]1(C)O[C@H]21 1857638008 WHYFGNAZZFUFQV-CTLLREPQSA-N 407.466 4.080 30 1 HIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)SCCNC(C)=O)[C@H]1C[C@@H]3O 2356503813 TYSIZTKCMZPPFU-URCPRUGQSA-N 419.631 4.322 30 1 HIEF COc1ccc(N2C(=O)c3c(C)c(OC)cc(O)c3[C@H]2c2ccc(CS)o2)cc1 28950910 NYQBWNZAZQBAFQ-OAQYLSRUSA-N 411.479 4.490 30 1 HIEF N#Cc1ccc(CN2C(=O)[C@H](C/C=C3\SC(=S)N=C3O)Oc3ccccc32)cc1 49112735 XAWCASKGFMQVOX-PGLQMZEQSA-N 421.503 4.115 30 1 HIEF CCCCCCN1C(=O)[C@]2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 73312678 JLEJDFXIIFDRTD-AREMUKBSSA-N 414.505 4.130 30 1 HIEF CC/C(=N\NC(=N)N)c1cc(Br)ccc1OCc1ccc(Cl)cc1 103167301 SJSAEHKFBHTVJM-PXLXIMEGSA-N 409.715 4.279 30 1 HIEF CCCCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 137568586 TVRKQWFWACVJGU-PWRODBHTSA-N 420.550 4.094 30 1 HIEF N#Cc1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587156962 DTCCVXYGOHXNPO-UHFFFAOYSA-N 412.222 4.171 30 1 HIEF C=CCc1cc(OC)c(O[C@H](C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 40394406 JSSNQQJGEIXXRR-CQSZACIVSA-N 416.470 4.108 30 1 HIEF biogenic C[C@@H](CCc1ccco1)N(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 82053922 RBCTULBZWUFMDN-HDHCTUMRSA-N 401.547 4.058 30 1 HIEF COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)([C@H]1CC[C@H](C(=O)O)CC1)[C@@H](C2)C3=O 587429585 QACOFOLNPADEGJ-ANOSVHRGSA-N 417.461 4.101 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573668 UFYXWBRJUVTGOJ-HXKVFGNASA-N 401.418 4.452 30 1 HIEF N#Cc1ccc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587583341 RXMJQPHRIQQWBX-QFIPXVFZSA-N 412.445 4.265 30 1 HIEF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(Br)=CC1=O 587678484 CVSUDXHVEWTXJC-FVMDXXJSSA-N 415.100 4.126 30 1 HIEF CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 653807429 BPCYQZNZZAQLNP-INIZCTEOSA-N 410.392 4.444 30 1 HIEF COc1ccc(C(=O)NO)cc1OCc1ccc(-c2noc(-c3ccccc3)n2)cc1 1857544856 MXNZPFMVEDDMJL-UHFFFAOYSA-N 417.421 4.110 30 1 HIEF CCN1CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)/C=C/c2ccc(OC)cc2)C1 5851283 JYLZSDOALDKVPO-RJCTVRCQSA-N 421.537 4.072 30 1 HIEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12 14589304 HUJQDILIRUAUFY-QGZVFWFLSA-N 408.450 4.189 30 1 HIEF biogenic,in-vitro N#CCCCCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 27877169 WEICMABFNBNMAS-UHFFFAOYSA-N 415.476 4.284 30 1 HIEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)S2)cc1 28888514 USTQDMCBJUXFPK-UYRXBGFRSA-N 424.503 4.204 30 1 HIEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2ccc(C#N)cc2)C1 82159766 VSXMCAQOZHFTDX-QZTJIDSGSA-N 421.545 4.114 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 299810158 KTLYVMHWENVCAM-OFEJQCFHSA-N 406.998 4.336 30 1 HIEF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(C#N)c(F)c4)[nH]c3c2)cc1 587143783 ZGZGIQYBMAZQMU-UHFFFAOYSA-N 422.441 4.050 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]cc(I)c12 587917347 HRVXHBXOQAFURY-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccs1)CCN(Cc1ccccc1)C3 653770005 SJGQUZKXTLGVNE-FSJBWODESA-N 420.563 4.268 30 1 HIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccnc2-c2ccc(Cl)cc2Cl)C1 1857572738 DLLAVKARICOCMT-ZIFAQYRBSA-N 422.312 4.203 30 1 HIEF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82159623 YYMGFKGRLOZZRL-QZTJIDSGSA-N 403.530 4.124 30 1 HIEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O 473172539 XIEAAEPQZDTNIR-LSCVHKIXSA-N 418.232 4.066 30 1 HIEF O=C1CCc2cc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c3cc2N1 587090063 JBXUJNIRRNSZDU-UHFFFAOYSA-N 405.220 4.372 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#CC(C)(C)O)s2)N1 587848984 QLVRMKNDUGMYLG-VOJFVSQTSA-N 408.336 4.396 30 1 HIEF CCOC(=O)c1cccc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879470 FDEJCBGKASWDTK-UHFFFAOYSA-N 404.293 4.189 30 1 HIEF COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCC(=O)NO 653701052 IWYWSTIFICZQQI-UHFFFAOYSA-N 416.865 4.090 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@@H]2C=C(C(=O)O)[C@@H](C)C[C@@]23OC(=O)C(=C1O)C3=O 2356344094 ZMTZYWMVRQRCEK-WGZCMTIUSA-N 402.487 4.123 30 1 HIEF COc1cc(/C=C2\C(=O)c3cc(O)ccc3O[C@H]2c2ccc(O)c(OC)c2)ccc1O 103217658 QTCKUTVUARQVFC-CKRLVEJWSA-N 420.417 4.221 30 1 HIEF N#Cc1cc(Br)c2[nH]c([C@H](O)c3ccc(Br)cc3)nc2c1 586998194 YVLXTIPANFBFSS-CQSZACIVSA-N 407.065 4.041 30 1 HIEF CC(C)(C)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)CC1 1772627182 PXBHZEYGAOODIR-UHFFFAOYSA-N 414.509 4.455 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cn(C)c3ccccc13)=CCC[C@@]1(C)O[C@H]21 1857751853 YXUCGRIKEPQUEQ-YSWCGASXSA-N 421.493 4.091 30 1 HIEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(C(=O)O)[C@H](O)C[C@H]23)O1 2356326700 ZSJYWMNHPFESLM-HIVREZSCSA-N 414.542 4.214 30 1 HIEF CCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O 2356714828 KYAHLRAPGHRMAM-QUFILJBYSA-N 419.562 4.093 30 1 HIEF O=C1C2=C(N=C3C(=C(O)c4ccccc43)[C@@]23C(=O)Nc2ccccc23)c2ccccc21 716061 QGAMPMHWAXMMNC-AREMUKBSSA-N 402.409 4.270 30 1 HIEF Cn1cc(-c2[nH]c3c(C(=O)O)cccc3c2-c2ccccc2)cc1/C=C\C(=O)NO 587637722 GRBYWXZOHYCPQL-KHPPLWFESA-N 401.422 4.057 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Br)cc1F 587893993 NUKKCIBEZKFRLT-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1C(=O)/C=C/N(C)C)OCCCO2 587907551 NLMNQDSCTVENPU-MDZDMXLPSA-N 411.885 4.168 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C)[C@H](C)C1=O 2356641669 YHFPMZZFCMHQCT-ITTUMRLJSA-N 406.563 4.467 30 1 HIEF CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1 29046605 UKGCAEYEQULSSN-UHFFFAOYSA-N 417.513 4.217 30 1 HIEF O/N=C(/c1cccnc1Oc1ccc(-n2cncn2)cc1)N1CCCc2ccccc21 72103066 UIYDNQJIBGFBRS-QYQHSDTDSA-N 412.453 4.043 30 1 HIEF CCCc1ccc(-c2cn([C@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934579 PNXZJFGYRYCZTQ-SFHVURJKSA-N 419.868 4.190 30 1 HIEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)cc(OC)c21 474604808 FARCYWCVWWPLBK-XDJHFCHBSA-N 400.519 4.230 30 1 HIEF CN(C)CCOc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587230411 IRACNFYVVDHPSI-UHFFFAOYSA-N 412.497 4.049 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1OC[C@H]1CO1 587879694 FKMJOYIMVVORMH-QGZVFWFLSA-N 424.711 4.135 30 1 HIEF N#Cc1nc(Cl)cc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c12 587018397 YQOHQOFREKGKON-UHFFFAOYSA-N 403.858 4.898 30 1 HIEF C[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/CCC3=CCCCC3)c2)C1 3020443 LWANKSQYERFIAN-INIZCTEOSA-N 408.539 4.441 30 1 HIEF Cc1cc(C)cc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1 1857639648 AEPLZYGXUVRBBF-UHFFFAOYSA-N 400.438 4.218 30 1 HIEF COc1ccc(-c2ccc(-c3ccc4cc(C)ccc4c3)n2CC(=O)N=C(N)N)cc1 29040014 MMHXUVGDNQSUIU-UHFFFAOYSA-N 412.493 4.092 30 1 HIEF CC(C)CCNC(=O)[C@H](Cc1ccccc1)/N=C/[C@@H]1C(=O)Nc2ccc(Cl)cc21 169724587 RNSCKAVEDDTXTP-CDXIKRQRSA-N 411.933 4.220 30 1 HIEF C#CCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12 299830138 WSYJULVMQZWCGY-UHFFFAOYSA-N 410.267 4.421 30 1 HIEF CCCCOC1=C(OCCCC)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587486181 YMVUYTZJYIXACB-QHCPKHFHSA-N 402.487 4.476 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O 587901423 BWQVBFCECREPOO-IBGZPJMESA-N 415.873 4.399 30 1 HIEF Cc1cc(O)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c[nH]c12 1857569604 YNHKFRKBWWGVCP-KIBLKLHPSA-N 404.301 4.179 30 1 HIEF C=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356670497 QCBUUVXVOJBBEL-JPGZSKEBSA-N 400.515 4.180 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[C@H](N)C3)c(C#N)c3ccnn23)cc1 45254349 FZNORGDYUIEFDQ-WMZOPIPTSA-N 404.518 4.339 30 1 HIEF COc1cc2cc(-c3cccc(-c4ccccc4)c3)nc(CN=C(N)N)c2cc1OC 95559374 IYCIQVCHNAOECZ-UHFFFAOYSA-N 412.493 4.359 30 1 HIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cc(F)ccc3F)cc2)c1 100093488 VPEMMUICSISXPD-LNWKWYTESA-N 401.460 4.443 30 1 HIEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc(F)cc3)cc2)cc1 100106836 BXYSNCDAXPTKNC-BKFWDETESA-N 412.468 4.336 30 1 HIEF N#Cc1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962722 YRLHTSSYWZNKCJ-XPGWFJOJSA-N 406.511 4.129 30 1 HIEF COc1cc(OC)cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587733992 QHXOMRZLRCYNBV-MPBGBICISA-N 419.294 4.297 30 1 HIEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c([N+](=O)[O-])c1 587877403 IQRPFSRCAWLDNB-UHFFFAOYSA-N 420.296 4.318 30 1 HIEF CC1(C)CNc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884841 SNXSROFJSHYUDD-UHFFFAOYSA-N 403.309 4.287 30 1 HIEF N#CCCn1cc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(-c2ccccc2)n1 962730084 LPDPVZJEHYJUSL-PZJWPPBQSA-N 424.426 4.199 30 1 HIEF C=C[C@](C)(O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 2356376132 MTWYGYICRCIMQN-KTMUCGRXSA-N 404.547 4.363 30 1 HIEF CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O 71296703 ZTGXBIBUKIFSTB-ITYLOYPMSA-N 416.909 4.257 30 1 HIEF C=C1CCC[C@@H]2[C@](C)(/C=C\[C@@]3(O)C[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@@]12C 169358065 XHYWPKBCOYBKDD-HAPCPMRFSA-N 420.546 4.271 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1[N+](=O)[O-] 587261577 DVYRKBLYZCBJMK-UHFFFAOYSA-N 411.723 4.292 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587790607 ITEYROBOWKCWTG-CFMSYZGJSA-N 418.310 4.427 30 1 HIEF C=C(C)c1nc(-c2nc(C=C[C@H](O)[C@@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356529808 STHVLFLKSIMKHT-DOMZBBRYSA-N 406.529 4.013 30 1 HIEF CCCCCCC[C@@H]1Cc2ccccc2[C@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 8682176 CIACMOSMMGZILX-YLJYHZDGSA-N 419.518 4.044 30 1 HIEF CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2cc(F)cc(F)c2)c(Cl)c1 29044628 PQSHNUPLASBIBU-MWRNPHMMSA-N 419.819 4.293 30 1 HIEF CCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142583 FJZJHBXJPDQVHM-FQEVSTJZSA-N 421.501 4.477 30 1 HIEF CC(C)N(CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21)C(C)C 49115882 ZFXDDPBJDDKNMX-OUKQBFOZSA-N 406.530 4.341 30 1 HIEF COc1cc(C#N)cc(-c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)c1 95596710 AGPQQUHGXGMBGH-UHFFFAOYSA-N 416.481 4.218 30 1 HIEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H]1CO 95869481 ZVFYTYLTKJDUBT-TUSQITKMSA-N 415.537 4.116 30 1 HIEF CCc1c([C@@H](C#N)c2ccccc2F)nc(SCc2ccc(OC)cc2)[nH]c1=O 103299836 GZYQWBOGQNDXNJ-SFHVURJKSA-N 409.486 4.428 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@H]3CC[C@]12C 299820356 MYXJVSPEMIHFKQ-UNDDAMEXSA-N 413.606 4.084 30 1 HIEF COCCSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895711 FSOIJMSQJDILEU-UHFFFAOYSA-N 408.350 4.442 30 1 HIEF CCCCCCCCc1ccc(OCCCC(=O)C(=O)NCCCC(=O)O)cc1 1857549530 WZQLWABCJJIYQI-UHFFFAOYSA-N 405.535 4.299 30 1 HIEF CC(=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 2356444891 NGGOVTJUPVNNNR-MLTPHVCGSA-N 402.531 4.404 30 1 HIEF COc1cc(-c2c(C#N)c(N)c(C#N)c3c2COc2ccccc2-3)cc(OC)c1OC 1658161 PBMABKSVUQHTHT-UHFFFAOYSA-N 413.433 4.264 30 1 HIEF C=CCN1C[C@H]2N(Cc3ccc(OC)cc3)C[C@@H]1CC[C@]21Cc2ccccc2CO1 40953947 OBECTNDFSHMQTH-DMDYGQEQSA-N 404.554 4.042 30 1 HIEF CCN(CC)C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1F 103289608 ZYYKNOBNCOTFDO-LJQANCHMSA-N 402.485 4.437 30 1 HIEF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(C#N)cc(Cl)c2[nH]1 587263787 OMADCTZVWJYNGX-SNVBAGLBSA-N 414.805 4.347 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587706169 ORCPCVKVNQPJKN-SREIQFSDSA-N 422.138 4.402 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc([N+](=O)[O-])ccc1Cl 587875065 NWEVSFCZWWRUMK-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc2c1cnn2S(=O)(=O)c1ccccc1 587919585 QRLXAHVQGPNSMF-UHFFFAOYSA-N 422.893 4.335 30 1 HIEF N#Cc1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5c[nH]nc5c4)c3c2)c1 1857584236 WNLYAIQXOABIJF-UHFFFAOYSA-N 402.421 4.021 30 1 HIEF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC(=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc1 2356420460 BQXSOAYEWFDUTC-BKXMBWNOSA-N 400.515 4.333 30 1 HIEF CC(C)(C)CN(Cc1ccc(I)cc1)c1ccnc(C#N)n1 29052206 OSAMTSGFFZSEDP-UHFFFAOYSA-N 406.271 4.006 30 1 HIEF CCOc1ccc(Nc2c(C)c(NC[C@@H]3CCCNC3)c(C#N)c3ccnn23)cc1 45253557 SLDLBNLBTZGUBK-QGZVFWFLSA-N 404.518 4.068 30 1 HIEF Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/CCN1CCNCC1 45353489 VBWJOMJNVZBWBF-HWKANZROSA-N 400.530 4.104 30 1 HIEF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2c(O)cccc2C1=O 587834022 QGEKKBSTXQQZDS-YBTHPKLGSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(C(=O)O)cc1F 587893616 ZMRUFZPNEOFKLP-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccnc2c1ccn2S(=O)(=O)c1ccccc1 587919679 TXKKGKBEGXNXLC-UHFFFAOYSA-N 422.893 4.335 30 1 HIEF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C#N)CC3)cc2)[C@@H](N(C)C)C1 1772640949 JTNSIVBJGJOJKD-RSXGOPAZSA-N 420.576 4.404 30 1 HIEF CC(=O)O[C@@H]1C(CO)=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]12 2356417875 OYNYZDMUQNAANI-WXFUMESZSA-N 402.531 4.366 30 1 HIEF C=CCC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C(=O)C[C@@]13C2 2356538022 OQKHZRSIRIZAAU-JTZAYHDTSA-N 400.515 4.317 30 1 HIEF C=C(C)[C@H](O)CCC(C)=CCCC(C)=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO 2356620575 XNMRMIQHFBZNQK-DNQXCXABSA-N 418.574 4.310 30 1 HIEF C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](OC(C)=O)C[C@@]2(C)CC[C@H]1O)C3(C)C 2356697735 NLBZBKRWTPENNJ-SUPLHOOBSA-N 404.547 4.340 30 1 HIEF CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CN(C(N)=O)CC2 299862573 JUEGIFLPHPNATM-UHFFFAOYSA-N 420.561 4.478 30 1 HIEF Fc1cnc(Br)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc12 587120582 PPLGFWQPQBZDEX-UHFFFAOYSA-N 418.070 4.287 30 1 HIEF COc1ccc([C@]2([C@@H](F)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587721802 QBAWHOGYIAXOKV-XNPNBVRTSA-N 407.258 4.236 30 1 HIEF C=CCNc1nc(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587849502 ADYWJZYXTRNUCT-XTZNXHDOSA-N 410.356 4.749 30 1 HIEF C/C(O)=C/C(C)=N/N=C1/c2cc(Br)ccc2-n2c1nc1ccccc1c2=O 1772648945 BYMYNYSKBLFPOA-IXQLKQLCSA-N 423.270 4.137 30 1 HIEF Cc1cc(=O)c(O)c([C@H](O)c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)o1 1857653111 RMPOHDMPDXLAMU-LJQANCHMSA-N 400.352 4.154 30 1 HIEF 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(C)=O 2356574092 NBNQZOYMSZEVNS-XOYRLYHHSA-N 406.563 4.420 30 1 HIEF C=CCN1[C@@H](C)[C@H](c2ccccc2)Oc2cccc(NCC(C)C)c2S1(=O)=O 96021192 VJHWTZINNSHGGF-LAUBAEHRSA-N 400.544 4.453 30 3 HIEF C/C(=N/Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)c1ccccc1 13133436 KAQRLNJVFKEYIR-DIBXZPPDSA-N 407.566 4.469 30 1 HIEF CCN(CC)S(=O)(=O)c1ccc(Cl)c(CNc2sc3c(c2C#N)CCC3)c1 13588568 JETYGILGMHIYFZ-UHFFFAOYSA-N 423.991 4.404 30 1 HIEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccncc1 14943993 ROETXJAOKCAPQP-AZUAARDMSA-N 420.818 4.486 30 1 HIEF Cc1ccc([C@@H]2C/C(=N\N=C3/NC(=O)CS3)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45286687 HNDSGSZDBDIPTF-PSQDDSGKSA-N 406.555 4.290 30 1 HIEF CCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82159743 COUQXPUQPSAGAU-UHFFFAOYSA-N 417.488 4.339 30 1 HIEF C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3C(C)(C)[C@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@@]23C)C1 83922057 HNGLSAZJLQWHMF-WMWXMDJXSA-N 417.546 4.428 30 1 HIEF in-vitro CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc2oc(=O)ccc2c1 101674175 XAXDHMLMRDNVDG-CXSMVCKMSA-N 421.434 4.325 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N[C@@H]3CCc4ccccc43)nc2)cc1 113413914 JYIIURUARNQDQQ-AVRWGWEMSA-N 410.521 4.043 30 1 HIEF C=C[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 137385123 IZVLVRXBACPBKU-IYKBIUFYSA-N 416.558 4.196 30 1 HIEF O=C(CCc1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12)ON1C(=O)CCC1=O 587631931 MRKSVGQKTMDNQD-UHFFFAOYSA-N 414.820 4.167 30 1 HIEF FC(F)(F)c1cccc2c1[C@@H](c1cccc(OC[C@H]3CO3)c1)NCC21CCOCC1 962962496 WACSJFUZKYYYGZ-LAUBAEHRSA-N 419.443 4.224 30 1 HIEF Cc1cc(=O)oc2cc(NC(=O)ONC(=O)CC34CC5CC(CC(C5)C3)C4)ccc12 96937686 NCUDUCYYLYHYDR-UHFFFAOYSA-N 410.470 4.288 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118933069 XIWDJGGXTXWMPP-NAGPMBIMSA-N 424.562 4.260 30 1 HIEF Cc1ccccc1C[n+]1ccc([C@@H]2c3c(c4ccccc4oc3=O)OC(=N)[C@@H]2C#N)cc1 169730389 KOAWHYBDBSIYMT-IRLDBZIGSA-N 422.464 4.079 30 1 HIEF COC1=C(C(C)C)C(=O)C=C(CN(C(=O)C2CCCCC2)C2CCCCC2)C1=O 473091457 YGRTXWPIQSYSFM-UHFFFAOYSA-N 401.547 4.363 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Br)ccc1F 587893907 JMRFYRCDSRULEB-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF C=C(C)C(=O)O[C@H]1C[C@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356517279 CVKGJSLAQFWSFV-CAJPDYOCSA-N 400.515 4.180 30 1 HIEF CCOc1ccc(Nc2c(C3CC3)c(N[C@@H]3CCCNC3)c(C#N)c3ccnn23)cc1 45255344 XFFHXSWNFCFPJW-GOSISDBHSA-N 416.529 4.390 30 1 HIEF CC(C)CN(C)c1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82160136 REULEUOPFOPBGT-HDICACEKSA-N 405.546 4.226 30 1 HIEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2ccccc2C1 116246959 MSYXYCKNYXJRHO-RRPNLBNLSA-N 420.516 4.301 30 1 HIEF Cc1ccccc1C[n+]1ccc([C@H]2c3c(c4ccccc4oc3=O)OC(=N)[C@@H]2C#N)cc1 169730390 KOAWHYBDBSIYMT-IFMALSPDSA-N 422.464 4.079 30 1 HIEF CCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OCCO)CN(C)[C@H]1C2 195232098 GNCCTFUVUQSYFH-LSWJPFSZSA-N 412.574 4.107 30 1 HIEF CN(C)CCOc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586911150 WIIKLDFIMYFXAT-XMMPIXPASA-N 413.562 4.153 30 1 HIEF COc1ccc([C@]2([C@H](F)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587721417 QBAWHOGYIAXOKV-CYXMAGCYSA-N 407.258 4.236 30 1 HIEF N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5c[nH]nc5c4)c3c2)cc1 1857597290 JUOVQKGKFVIISM-UHFFFAOYSA-N 416.448 4.080 30 1 HIEF CCC[C@H](NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C 1857615260 VYTVAUXTJFLUSN-IBGZPJMESA-N 413.514 4.179 30 1 HIEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)C=C2C1=O 13817057 KZCFSEPRDXPZNR-QHCPKHFHSA-N 409.507 4.021 30 3 HIEF CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)N/C1=N\Cc1cccc(Cl)c1 15937430 ASFGUAPPOGASCU-FQEVSTJZSA-N 415.896 4.449 30 3 HIEF O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccccc1 603743 AMPSKISTSYREGO-UHFFFAOYSA-N 423.516 4.362 30 1 HIEF CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl 28825136 DUKRHXPXPYNWKN-UHFFFAOYSA-N 402.897 4.065 30 1 HIEF in-vitro CC1=C2C(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 32296589 KLTPAUQDYRELPI-WKWNSBFHSA-N 423.597 4.389 30 1 HIEF COC(=O)[C@H]1CCCN(Cc2cc(C#Cc3cc(Cl)ccc3OC)cs2)C1 587919251 WIKPWFRELINJBS-KRWDZBQOSA-N 403.931 4.195 30 1 HIEF C=CCc1ccc(OCc2cn(Cc3ccccc3Br)nn2)c(OC)c1 1857745039 WZXUFDDJPFZICO-UHFFFAOYSA-N 414.303 4.405 30 1 HIEF CCCCCCCC[C@@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)nc1 2356872890 YDTJJNDYPJJNBX-SFHVURJKSA-N 418.582 4.361 30 1 HIEF N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238301 CQODUNSPKYALJO-UHFFFAOYSA-N 421.819 4.352 30 1 HIEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/c3ccccc3)C(=O)[C@@]12C 82052593 CPSMZRVHQHTKIH-RCHKNJNJSA-N 419.433 4.330 30 1 HIEF CN1C(=O)N(c2ccnc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224579440 NIYDTWUKPDNYHN-IBGZPJMESA-N 412.371 4.202 30 1 HIEF N#Cc1cc(Br)c2[nH]c([C@H](N)Cc3cccc(Br)c3)nc2c1 586985099 YYQRFCGNEAHGEA-CYBMUJFWSA-N 420.108 4.202 30 1 HIEF CN1CC=C(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883383 JDBOOESDFPVIDM-UHFFFAOYSA-N 413.348 4.423 30 1 HIEF C[C@H](N=O)[C@@H]1COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884525 OCIDBHCVSOQULR-UGSOOPFHSA-N 417.292 4.335 30 1 HIEF COC(=O)c1cnc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963186087 GCSLQNMWMUFACD-CVDCTZTESA-N 403.507 4.316 30 1 HIEF Cc1ccc(C2=C(c3cnn[nH]3)C(=O)N[C@](C#CCCC(C)C)(C(F)(F)F)C2)cc1 1772613208 KXTQWUHDYWZZAL-NRFANRHFSA-N 416.447 4.285 30 1 HIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CC[C@H]4CCCC[C@H]4C3)cc2)nc1C 1857573787 YYAYEEXXRGDAKH-IALAJMTQSA-N 410.591 4.342 30 1 HIEF CCCCC#C[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 27561232 KDVYPFHVMGVZMR-NGDIKWFQSA-N 412.570 4.466 30 1 HIEF N#Cc1cccc(C(=O)Nc2cccc(-c3ccc(CN4CCC(O)CC4)cc3)c2)c1 45231329 PBUOLBRMODUXKB-UHFFFAOYSA-N 411.505 4.434 30 1 HIEF CNc1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCCF)cc2)cc1 71318767 QGTJEMFVTMPFID-ZVSIBQGLSA-N 413.489 4.406 30 1 HIEF O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N\OCc1ccc(Cl)cc1Cl 100492439 MOVLVBZQGVQSQG-FTAYKHPRSA-N 417.292 4.211 30 1 HIEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@@]1(C)CCC[C@@](C)(COC(=O)CC(=O)OC)[C@H]1C[C@H]2O 2356548819 GMVLPNUKNBYSLA-KHLBFPMSSA-N 404.547 4.199 30 1 HIEF C=C1[C@H]2C[C@@]3(C[C@H](OC(C)=O)[C@@H]4C(C)(C)CCC[C@]4(C)C3=CC2=O)[C@@H]1OC(C)=O 2356680082 STKAPMLMWWTKPK-QVLRIBELSA-N 400.515 4.158 30 1 HIEF CN(c1ccccc1)[C@H]1c2ccccc2N/C(=N\CCCNCCCCN)C1(C)C 13678610 XVFOHFNGVCYGLB-QHCPKHFHSA-N 407.606 4.433 30 1 HIEF COC(=O)[C@H]1CCCC[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28347362 JMJNMHIWCLYGCL-PMACEKPBSA-N 420.513 4.301 30 1 HIEF COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)NO 45358129 GWEFXJQVLISMDM-UHFFFAOYSA-N 424.501 4.085 30 1 HIEF C=CCN(C)c1nc(NCc2cc(F)ccc2F)nc(Oc2ccc(OC)cc2)n1 82066256 BJXXGUARBGTAIQ-UHFFFAOYSA-N 413.428 4.185 30 1 HIEF Cc1ccc2[nH]c(=O)c([C@@H]3NC(=S)N(c4ccccc4)C4=C3C(=O)CCC4)cc2c1 103277960 YFEUFYDGYGCRDK-QFIPXVFZSA-N 415.518 4.279 30 1 HIEF COc1cc2ncc3c(c(-c4ccc(C#N)c(Br)c4)nn3C)c2cc1OC 169704772 LCHRQRCLBCXXEF-UHFFFAOYSA-N 423.270 4.440 30 1 HIEF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 586948681 SAGZJAMBJSPTED-UHFFFAOYSA-N 419.304 4.014 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844932 PLLVHCZDAUNJPL-YYSFKGJASA-N 406.324 4.250 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2cccnc2)cc1 587884173 HDRVZFDJRODCGS-UHFFFAOYSA-N 423.299 4.330 30 1 HIEF COC(=O)/C=C\c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893947 KZEGPZOVAKCRLU-TWGQIWQCSA-N 420.267 4.029 30 1 HIEF CCCN1[C@H](C)Cc2ccccc2[C@@]12C(C)=C1C(=CO[C@H](C)[C@H]1C)C(=O)[C@@H]2C(=O)O 963243924 UHXDIWVWKNRJOW-ORGLSQFPSA-N 409.526 4.077 30 1 HIEF CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)[C@H](O)[C@H](C(C)(C)O)O3)c1O 2356691436 JNJNAVYFPDNHIC-BJKOFHAPSA-N 424.493 4.068 30 1 HIEF O=C(N[C@@H](C(=O)OCCCS)c1cccc2ccccc12)C1Cc2ccccc2C1 27714296 ZDXQGQFFDSXSII-HSZRJFAPSA-N 419.546 4.275 30 1 HIEF Cc1cccc(C)c1Nc1ncc(C2=CCC(CN3CCCC3)=[S+]2)n2cncc12 28639686 LZLRLYRVZHHTNI-UHFFFAOYSA-N 404.563 4.185 30 1 HIEF CCc1c([C@H](C#N)c2ccccc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O 40584567 IRAZTQNKDUIAKX-GOSISDBHSA-N 406.467 4.188 30 1 HIEF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)NC3CCCCC3)[C@H]2C#N)cc1 95897610 SCJJVMKBJOGAQU-WMTXJRDZSA-N 419.525 4.057 30 1 HIEF Cc1nn(C)c(C)c1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345187 YQVXUSMYRRDOQW-GMAHTHKFSA-N 405.429 4.050 30 1 HIEF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CC#N 587731526 IHMWDGGYERLGEJ-MPBGBICISA-N 403.295 4.461 30 1 HIEF CCCCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@@H](O)C#CC#CCO 2356409625 OCOSAPZCXDXMOA-CCDWMCETSA-N 406.607 4.106 30 1 HIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356773857 KQXOWDWSNPMPCQ-AHPDFOGXSA-N 400.651 4.464 30 1 HIEF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCC#N 4214554 QGTRLOQJKZTIME-MSOLQXFVSA-N 406.870 4.292 30 1 HIEF CN1CCN(c2ccc(-c3cccc([C@@H](CC4CCC4)C(=O)NCC#N)c3)cc2)CC1 13525752 TYUMDJNJIRAFAF-RUZDIDTESA-N 416.569 4.019 30 1 HIEF Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(C#N)c1 26280884 XBNYMBRFYMJFTE-UHFFFAOYSA-N 405.523 4.445 30 1 HIEF COC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)C=C1C(C)(C)C 587812461 QVJUAGOTHQCQNP-BIBXISHDSA-N 408.311 4.403 30 1 HIEF C=CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880882 FSXYNGBSYWIKJX-UHFFFAOYSA-N 416.304 4.471 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccccc2)c2cnccc12 587918926 BREBEJGNSZKFIR-UHFFFAOYSA-N 422.893 4.335 30 1 HIEF Cc1ccccc1-c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)c2ccc(F)cc2)[C@H]1CO 95667198 CLWMPTANBPMUQK-TZRRMPRUSA-N 400.453 4.294 30 1 HIEF COc1ccccc1CN1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21 95878717 MENQJJQMXIRPEC-RXWNPYQGSA-N 424.544 4.445 30 1 HIEF COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC#N 587735710 XHCFORFTKXLLJN-ZMZPIMSZSA-N 405.267 4.123 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1OC1CCCC1 587880008 BCGGTKDXVWSGDP-UHFFFAOYSA-N 403.309 4.420 30 1 HIEF COc1cc2c(Nc3ccccc3C#N)ncnc2cc1OCCCN1CCCC1 1857758715 ORSNQKIGTKBATB-UHFFFAOYSA-N 403.486 4.118 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253636292 XIWDJGGXTXWMPP-VZNNMGDNSA-N 424.562 4.260 30 1 HIEF COc1ccc(C)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473201046 QNZJFCURFQAJCG-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF C=CCOc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587868202 XESMJMOELQBGHU-UHFFFAOYSA-N 403.360 4.226 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cn1 587913274 MPCCDWNHGRXCFE-UHFFFAOYSA-N 414.889 4.142 30 1 HIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CC[C@H]4CCCC[C@@H]4C3)cc2)nc1C 1857573786 YYAYEEXXRGDAKH-HSRNYYRCSA-N 410.591 4.342 30 1 HIEF C=C[C@](C)(O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C 2356376129 MTWYGYICRCIMQN-HFTXWFNKSA-N 404.547 4.363 30 1 HIEF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)CC[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]1C3 2356718933 KSQRSKKEHRYRCT-HDMFQMNFSA-N 410.510 4.385 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc2c1 587019926 SLYBLGLCQGPYMC-UHFFFAOYSA-N 409.858 4.093 30 1 HIEF NCC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCCC1 587881817 CNIZCMGBYUSSRA-UHFFFAOYSA-N 415.364 4.474 30 1 HIEF CC(C)=CC[C@@]12CC=C(C)COc3cccc4c3C(=O)[C@@](C(=O)C=C1C)(C2=O)[C@@H]4O 2356600161 BZRFHSYEMGWQQT-SDUSCBPUSA-N 406.478 4.072 30 1 HIEF COc1cccc(OC)c1-c1ccc(C[C@H](Nc2cccc(C#N)c2)C(=O)O)cc1 13439250 SEVKZCWNOUEJPL-FQEVSTJZSA-N 402.450 4.350 30 1 HIEF COc1cc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccccc2)CCC3)ccc1O 45245076 UKDCTWQGKVSPOH-AFUMVMLFSA-N 400.438 4.023 30 1 HIEF COc1cc(C#N)ccc1-c1ccnc2cc(S(=O)(=O)Nc3nccs3)ccc12 225061199 DCTKRYYTAJXNDL-UHFFFAOYSA-N 422.491 4.039 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)c(F)c1 473194467 IYYUPIUDMMVUAG-UHFFFAOYSA-N 421.812 4.478 30 1 HIEF C[C@H](O)[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337691 OJXPUMBPRCHNFL-FKIJXQQXSA-N 403.409 4.038 30 1 HIEF C#C[C@@]1(c2ccc(Br)cc2F)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962629648 POXOEINQXUKSNF-YEJXKQKISA-N 418.306 4.359 30 1 HIEF O=C(O)[C@H](CC(=O)[C@H](S)Cc1ccccc1)Cc1ccc(Br)cc1 1772657696 AWBTUFLIBNAAFC-MAUKXSAKSA-N 407.329 4.193 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C(=O)C1=C2Oc2cc(O)c(C)c3c2[C@@H]1O[C@H](C)[C@@H]3C 2356455577 YWUROUQKOJZPEJ-WKFBZKLASA-N 412.482 4.207 30 1 HIEF C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(F)c3)C(=O)CCC2)cc1 13587293 ISJNLWLAYUUNNN-OAHLLOKOSA-N 405.473 4.348 30 1 HIEF C=C[C@@H](OC)[C@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(OCCO)cc1 36376934 DQTUBYAGXCAGFN-WOJBJXKFSA-N 403.500 4.270 30 1 HIEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2ccccc2C1 116246965 MSYXYCKNYXJRHO-KAYWLYCHSA-N 420.516 4.301 30 1 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253634554 DRDSSIFDXYDAAO-YQGQALMASA-N 400.607 4.454 30 1 HIEF COC(=O)c1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880026 NTNJEUAFAHWIJH-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2oc(C(=O)O)cc2c1 587890024 LELOHMDYPSBWLR-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C#N)c(I)c1 587917215 CFOSRVQXFWEKFP-UHFFFAOYSA-N 411.601 4.364 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(OC(=O)CC(C)C)C=C[C@@](C)(O3)[C@H](O)C[C@@H]12 2356793629 KQXYVBAPCRRWLX-GWNZKUSFSA-N 416.558 4.362 30 1 HIEF CC(=O)O[C@@H]1CC(C)=CC[C@H](C(C)(C)OC(C)=O)CCC(C)=C[C@H](O)C[C@]2(C)O[C@@H]12 2356799499 UNFRDAOFXQIOOV-COIJTRFSSA-N 422.562 4.251 30 1 HIEF COc1ccc(/C=C/c2ccccc2C(=O)N[C@@H](C=O)Cc2ccccc2)cc1OC 13441385 BUWSNTLOUSDRAJ-XSEIIIHRSA-N 415.489 4.414 30 1 HIEF CCC(CC)[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccnn1-c1ccccc1 38334211 SEOXGUQWESEGKY-QFIPXVFZSA-N 408.527 4.200 30 1 HIEF CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)CSC1)[C@H]2c1ccc(F)c(Br)c1 40568456 IZKWODIPMUCFIS-UONOGXRCSA-N 424.291 4.275 30 1 HIEF COc1cccc(CN2CC(C)(C)[C@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1 72119724 LMHPDBMPGHEUPJ-LJQANCHMSA-N 418.415 4.402 30 1 HIEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)c1cccc(F)c1 95668708 JWQPNIZWRPFNRA-ZLNRFVROSA-N 404.416 4.124 30 1 HIEF CN1c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2NCC1(C)C 587884676 PSXSFNREHFERMQ-UHFFFAOYSA-N 416.352 4.344 30 1 HIEF COc1ccc2c(c1)[C@]1(C=CN2CC#N)c2ccsc2CCN1Cc1cccnc1 962998001 NPZQARPFCPTJHD-DEOSSOPVSA-N 414.534 4.311 30 1 HIEF C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1 40973575 ISXNBYFYHJAITP-LJQANCHMSA-N 420.520 4.202 30 1 HIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 103173886 BHWHIBUOEZZTCR-XMSQKQJNSA-N 410.466 4.032 30 1 HIEF CO[C@@](C)(/C=C/[C@H](C)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C 140991596 JLTZJSMHAJUVNI-KXNABNAZSA-N 414.586 4.368 30 1 HIEF N#Cc1cc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2cc1C(F)(F)F 586984308 PTDYZRMHYIWGGJ-CYBMUJFWSA-N 409.209 4.458 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCCC2)c(F)c1 587894524 NKWQKYBLUGTREZ-UHFFFAOYSA-N 419.327 4.439 30 1 HIEF CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]1(C2)OC(C)=C(C)C1=O 1857613391 YOGNRMVKJKSFPY-SFDCACGMSA-N 400.471 4.360 30 1 HIEF C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1 1857744969 BOIPWYRNMCLWCD-UHFFFAOYSA-N 405.542 4.080 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(OC(=O)CC(C)C)C=C[C@@](C)(O3)[C@@H](O)C[C@@H]12 2356793627 KQXYVBAPCRRWLX-ALQHXNQQSA-N 416.558 4.362 30 1 HIEF CCCCCCCCCCCCCC(=O)NC[C@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1 43328194 QUNFMKOUBKXILS-RTWAWAEBSA-O 413.623 4.122 30 1 HIEF COc1cc(-c2cc(-c3cn(C)c4ccccc34)nc(N)c2C#N)cc(OC)c1OC 72175725 CXUKWGFDXKSVRS-UHFFFAOYSA-N 414.465 4.387 30 1 HIEF NC(=O)COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc1 104672622 VPBMNEHGBZWYAL-QJYUKRAPSA-N 421.522 4.097 30 1 HIEF C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1 148944056 HWQSOMYONXCKSF-GFCCVEGCSA-N 400.417 4.163 30 1 HIEF N#Cc1nc(Cl)cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c12 587114844 JZSZWEXIKNKKER-UHFFFAOYSA-N 402.561 4.326 30 1 HIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 1772590594 OGWRVAIAZRVQQT-LICLKQGHSA-N 406.507 4.450 30 1 HIEF O=c1nc2c(ncn2Cc2ccccc2)c(C#Cc2ccccc2)n1Cc1ccccc1 6581045 HKZCTOCPXOONCK-UHFFFAOYSA-N 416.484 4.089 30 1 HIEF Cc1ccc2c(c1)C(=O)C(c1ccc3c(c1)[S@](=O)c1ccccc1[S@@]3=O)=CC2=O 64475143 YYZKZYFBNJSSRA-WDYNHAJCSA-N 418.495 4.104 30 1 HIEF C[C@H](Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C 72178665 HYWGNSXXNDFBQD-MRXNPFEDSA-N 415.541 4.482 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C(C)(C)C[C@]4(C)[C@H]3CC[C@]12C 103178548 IXZSSLNDSJESDY-QPLKWUTOSA-N 400.607 4.406 30 1 HIEF C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5 169358183 BBXYTWYGJXPWTP-JFWNMISASA-N 415.489 4.004 30 1 HIEF CCCCCCCC(=O)N1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 1857601817 DPWFXACTHIDQOA-UHFFFAOYSA-N 402.564 4.335 30 1 HIEF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@](C)(C=O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356433226 BILUXNZIXILZTL-OOCSGFKSSA-N 418.574 4.118 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@@H]2C=C(C(=O)O)[C@@H](C)C[C@@]23OC(=O)C(=C3O)C1=O 2356739138 CSWNQFKMZSNWBS-WGZCMTIUSA-N 402.487 4.123 30 1 HIEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)CCC)c(O)c2c(-c3ccccc3)cc(=O)oc12 13334639 FFAHYNUSDBSEHW-GOSISDBHSA-N 408.450 4.334 30 1 HIEF biogenic C=C(C)n1c(=O)n(Cc2nc3cc(C(=O)O)ccc3n2CCC(C)C)c2ccccc21 28952188 FIYDFAUPDPXIAK-UHFFFAOYSA-N 418.497 4.436 30 1 HIEF CC(C)(C)NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880232 UFXMVYLKZVISPA-UHFFFAOYSA-N 417.336 4.232 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(OC(F)(F)F)c1 587914406 FABKDFWSRQYOAD-UHFFFAOYSA-N 404.793 4.051 30 1 HIEF CC[C@H](C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1 13525746 BBIBCNWGHJGDOJ-NBGIEHNGSA-N 418.585 4.265 30 1 HIEF C[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 13864729 VZYQNOPWCYKLPX-UJKISFDXSA-N 406.611 4.139 30 1 HIEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccncc2)cc1 73224080 DOOOZQUTLOLIHU-DHZHZOJOSA-N 421.478 4.001 30 1 HIEF O=C(/C(=C\c1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1)c1ccccc1 73279868 QENCAOJPHMIOLG-RCCKNPSSSA-N 407.447 4.434 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(F)cc1 82231266 JQCDMIRMFIZVRY-XPCXPTRXSA-N 415.461 4.231 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C/C=C/[C@@H](C)/C=C/CC(C)C)[C@@H](O)C1=O 149061544 FDOULUQOWBCFGD-XFQOZGHHSA-N 404.547 4.182 30 1 HIEF Cc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(C#N)c(Cl)c3)c(C#N)c2)nc1 473228792 OBZBDAGBDGWETH-UHFFFAOYSA-N 424.869 4.380 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C=O)cc1I 587917261 DPGFWOHIVPHGGH-UHFFFAOYSA-N 414.601 4.305 30 1 HIEF N#C[C@H](c1cccs1)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930957 XGCFNPUWUHXJDT-SVFBPWRDSA-N 406.463 4.193 30 1 HIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1 1857553756 LENLOHNSNRUXIC-ANDSAHIGSA-N 404.869 4.293 30 1 HIEF C=C(C)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@H]1C 2356718664 BZEFQUTWHGLKRU-OHFBYMCFSA-N 416.901 4.159 30 1 HIEF CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069160 QGBXTXVHRZUBNR-HXUWFJFHSA-N 418.518 4.108 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)cc1 95869436 IJEHWEAQCRVLSA-AGILITTLSA-N 401.510 4.091 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3)cc1 95877920 IJWNTZYUIIICBB-BUALBWRZSA-N 423.516 4.144 30 1 HIEF CC(=O)C[C@]12C(=O)C(O)=C(C(C)C)C(O)=C1C(=O)C(O)=C1C(C)(C)CCC[C@@]12C 138510778 NWHYUWBUXYIDNR-XZOQPEGZSA-N 402.487 4.426 30 1 HIEF CCNC(=O)Nc1ccc(-c2c(C#N)c(O)nc3c2CCc2c(OC)cccc2-3)cc1 299862416 JPYZWLMQPAKZJQ-UHFFFAOYSA-N 414.465 4.241 30 1 HIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1C(=O)C[C@](C)(O)[C@H]1CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356787981 BUYMKWAVAGHHBD-GACXLRMBSA-N 406.563 4.214 30 1 HIEF COC(=O)c1ccccc1C1=CC[C@@H](CNc2nccc(C)c2NC(=O)CC#N)CC1 28347438 MBYAAINPPBJMIY-QGZVFWFLSA-N 418.497 4.324 30 1 HIEF C#C[C@]1(OC(=O)c2ccc[n+](C)c2)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 66252373 ODGGOIHEFGOPMA-IUJPGNIVSA-O 416.541 4.302 30 1 HIEF COc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1 299839530 YNEYELCHZOTOGS-XSFVSMFZSA-N 407.510 4.391 30 1 HIEF COC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)C=C1C(C)(C)C 587807960 GEKIGQLLFZVZDY-BIBXISHDSA-N 408.311 4.403 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cc([N+](=O)[O-])ccc12 587889291 XLTCOXYTLFKZIR-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF CCOC(C)(C)CCc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c1O 1642676429 DXTKRNPOBBHXJE-DHZHZOJOSA-N 400.471 4.456 30 1 HIEF CCOc1ccc(Cc2nc3cc(/C(C)=N\N)ccc3n2CCN(CC)CC)cc1 1857560020 GNMJJFZGHSZBHN-IMRQLAEWSA-N 407.562 4.050 30 1 HIEF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC(=O)[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)cc1 2356420463 BQXSOAYEWFDUTC-ZXMXYHOLSA-N 400.515 4.333 30 1 HIEF C=C[C@H](O)CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(=C)C)[C@@]2(C)[C@@H]1C 2356471026 ILTUMCBJXJHDGN-HOGGPDPJSA-N 416.514 4.206 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@@H](OC(C)=O)C=C(C)CC[C@@H]12 2356668851 DLHXLPYBWGMTLH-GSPCLOLRSA-N 416.514 4.361 30 1 HIEF CCCCCCCCCCCCNC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 43640952 DNXXCDQZOORCJB-NHCUHLMSSA-N 423.554 4.209 30 1 HIEF Cc1cc(C#N)cc(C)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O 95604216 ZPJXPZQIYMLMFF-INIZCTEOSA-N 404.873 4.066 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccc(OC)c4OC)[C@@H]3C[C@H]12 103223721 HXLYLVZWNGILLL-XLPHXIRBSA-N 414.498 4.173 30 1 HIEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1ccncc1)CC2=O 587474069 AEQUZBQIKBREIT-OAQYLSRUSA-N 402.454 4.223 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc3c(c2)OCO3)N1 587735977 XSZNIECYMLNDNG-WLRWDXFRSA-N 403.251 4.008 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](c2ccccn2)N2CCNCC2)cc1 587905812 JFFXPPAFODRUNK-RUZDIDTESA-N 417.940 4.138 30 1 HIEF N#Cc1ccc(/C=C/C(=O)N(Cc2ccco2)Cc2cc(F)ccc2[N+](=O)[O-])cc1 1911583306 YRTMGMPTUAPNOC-JXMROGBWSA-N 405.385 4.441 30 1 HIEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@H](OC(C)=O)C1)[C@@H]3OC(C)=O)C2(C)C 2356401262 YICUPWCFXISWNS-XNSSQMBPSA-N 400.515 4.468 30 1 HIEF C=C(C)/C=C1/CN(Cc2ccc3c(c2)OCO3)C(=N)N1C(=O)OCc1ccccc1 203471236 KUTLDUTVSXKROA-OKNIERGLSA-N 405.454 4.264 30 3 HIEF Cc1ccncc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C 13679708 ZYQMCQSKJUKEMB-LSDHHAIUSA-N 417.435 4.412 30 1 HIEF Cc1ccccc1N/C(=N\C#N)N[C@H](NC(=O)Cc1ccc(Cl)cc1)C(C)(C)C 34545270 DIGAKFCCTOUXSA-FQEVSTJZSA-N 411.937 4.218 30 1 HIEF Cc1cccc(-c2nc(CNc3ccc(C#N)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1 45246043 CHHLXDAXXUDTQX-NRFANRHFSA-N 411.465 4.308 30 1 HIEF C=C1C[C@H]2O[C@@]2(C(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1=O 118930112 KEHKYFDJRGIKNE-KCSDSNPHSA-N 424.537 4.097 30 1 HIEF C=CCc1cccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587170244 PYRHKYHUIROHAB-JOCHJYFZSA-N 421.497 4.498 30 1 HIEF N#Cc1nc(Cl)cc2nc(-c3cc(I)ccc3Cl)[nH]c12 587182562 JKIDHRBDVNQJQG-UHFFFAOYSA-N 415.021 4.408 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2c([N+](=O)[O-])cccc12 587889031 QNNNEPXDMLFIOD-UHFFFAOYSA-N 402.237 4.093 30 1 HIEF N#C[C@@H](c1cccnc1)N1CCN(C(=S)C(c2ccccc2)c2ccccc2)CC1 13729066 DXCWINALYPMAAL-QHCPKHFHSA-N 412.562 4.423 30 1 HIEF CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(C)=O)c(Cl)c1Cl)C2 27982471 YAOUXXXOYQPUJZ-HXUWFJFHSA-N 411.281 4.203 30 1 HIEF C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)nc2)[C@@H]1c1ccc(C(F)(F)F)cc1 71329490 IHGQUZKPRLYSPA-KRWDZBQOSA-N 402.372 4.173 30 1 HIEF Cc1nn(C)c(Oc2ccccc2C#N)c1C(=O)N1CCCC[C@H]1c1cccnc1 95588212 PQAGJHIMXNSATK-IBGZPJMESA-N 401.470 4.155 30 1 HIEF CCOC(=O)[C@@H](C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882987 QMCFWYVMCLYLAN-HNNXBMFYSA-N 418.320 4.370 30 1 HIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccn3)n2)cc1 1857547113 YDOMRSKFNVCHLY-UHFFFAOYSA-N 407.518 4.286 30 1 HIEF COC(=O)C[C@H](c1cccnc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccc(C#N)c1 34987500 RGZYOFBKBBGPLO-FYYLOGMGSA-N 407.514 4.029 30 1 HIEF CC(=O)OC1=C2CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H](C#N)C1=O 118927107 WDOBMYWYQITUSE-CVDHQYDJSA-N 413.514 4.090 30 1 HIEF CCOC(=O)[C@H]1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl 169702586 HMWBVXRIMOMPSB-CTDPURMVSA-N 409.829 4.066 30 1 HIEF N#Cc1ccc([C@H](O)c2cccc([C@@H](C#N)C(=N)Sc3ccc(N)cc3N)c2)cc1 169718044 BHNXGBZYKHXZCP-KNQAVFIVSA-N 413.506 4.181 30 1 HIEF C[C@H]1Cc2ccccc2C[N@@+]1(C)CC(=O)c1ccc(I)cc1 253590421 WVEVCRPOBKLNCZ-QKKBWIMNSA-N 406.287 4.065 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587720095 MNRSWUMSNBVTAQ-CQLKUDPESA-N 408.202 4.131 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc3c2OCCO3)N1 587729118 BTSCCDRROMVQEZ-FKIZINRSSA-N 417.278 4.051 30 1 HIEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587736007 YAQAWUULYZJHGH-CILWKZBWSA-N 411.315 4.067 30 1 HIEF Cc1cc2c(cc1F)[C@](C)([C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)NCC2 962303253 VXHAORXZLZVRBJ-YLJYHZDGSA-N 405.395 4.292 30 1 HIEF O=c1c2cnn(-c3ccccc3)c2nc(N/N=C/c2ccccc2)n1-c1ccccc1 1772579089 XPWNIBGQAKMHOJ-PCLIKHOPSA-N 406.449 4.017 30 1 HIEF COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(C#N)cc4)cc3)cc2c1 1857577374 NQKWYSUSTKCWRS-UHFFFAOYSA-N 417.490 4.194 30 1 HIEF C=C(C)COC1=CC(=O)/C(=C2/N=CNC(C(F)(F)F)=C2c2ccc(OC)cc2)C=C1 103657740 BTRZVPZBJCHWRZ-LVZFUZTISA-N 416.399 4.470 30 3 HIEF CCC[C@H]1[C@@H](NC(=O)Nc2ccc(C#N)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206044177 QVFIJBDXQVNEPN-MDAIXWLXSA-N 408.546 4.420 30 3 HIEF COc1ccc2c(c1)c(CC(=O)N(O)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 597245 XGXXAGGMMNRRPP-UHFFFAOYSA-N 414.889 4.469 30 1 HIEF O=C1C=C2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]2(Cc2ccccc2)CC1 28953678 IRTFWTQVAPSKKP-QFIPXVFZSA-N 415.942 4.253 30 1 HIEF C/C(=N\OCC1CC1)c1ccc2nnc([C@H](C)c3c(F)cc4ncccc4c3F)n2n1 96170394 MQFWBFIXBQBIIU-CVVMBTDLSA-N 422.439 4.253 30 1 HIEF CC1=NOC(=O)/C1=C/c1c(COCc2ccc(C#N)cc2)n(C)c2ccc(F)cc12 474602233 ATRUIKSGAIIECF-VCHYOVAHSA-N 403.413 4.222 30 1 HIEF C=CCNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894548 OGDRDBLLQKHYPZ-UHFFFAOYSA-N 405.300 4.119 30 1 HIEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ccn1 1772612478 HCNCAWZEKUJIIY-BJMVGYQFSA-N 403.394 4.038 30 1 HIEF O=C(C[C@H](Cc1ccc(Br)cc1)C(=O)O)[C@@H](S)Cc1ccccc1 1772657698 AWBTUFLIBNAAFC-YJBOKZPZSA-N 407.329 4.193 30 1 HIEF COc1ccc(C(=O)CCc2cc[n+](Cc3ccc(Cl)cc3)cc2C#N)cc1OC 1857536976 BTGYEBRPOKQGJZ-UHFFFAOYSA-N 421.904 4.380 30 1 HIEF CC1=C2C(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 34172453 KLTPAUQDYRELPI-KKVWXBGCSA-N 423.597 4.389 30 1 HIEF CC1(C)COS(=O)(=O)C2=C1Nc1cc3c(cc1[C@H]2c1cccc(Cl)c1)OCO3 40411534 BSLNQKRENRBHNL-QGZVFWFLSA-N 419.886 4.224 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2c1 586954182 XRQAFATXQBPYAI-UHFFFAOYSA-N 415.887 4.012 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(=O)O)c(Cl)c1 587875275 QJVOVPBNBUGQPT-UHFFFAOYSA-N 410.684 4.250 30 1 HIEF Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2-c2cccc(F)c2)C3)ccn1 1857638910 YIXNGZTVLPLRHN-UHFFFAOYSA-N 423.451 4.410 30 1 HIEF O=S(=O)(/N=C(\O)OCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1 1866542 BQWONWHDDKMKKD-UHFFFAOYSA-N 409.678 4.434 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791563 UMRLCGLUMINBCT-NPNXQCSOSA-N 404.591 4.303 30 1 HIEF C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 59096344 DZCSIYOZJRMQKN-UHFFFAOYSA-N 424.726 4.256 30 1 HIEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(C#N)cc2)C1 82154494 DVLZMDOMFHRZIV-IRXDYDNUSA-N 403.530 4.488 30 1 HIEF N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cnc[nH]3)c2F)c1 95572120 YKYSUJHBVZYXIG-UHFFFAOYSA-N 405.216 4.450 30 1 HIEF C=CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(O)nc(O)c32)cc1OC 104025275 ALTYCPXQBAHURH-QGZVFWFLSA-N 423.469 4.311 30 1 HIEF COc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587728915 BMWMIFFBJKWPLS-ODXCJYRJSA-N 419.294 4.297 30 1 HIEF CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 653805892 ZQVHPKWFGGGYLI-INIZCTEOSA-N 410.392 4.444 30 1 HIEF C[C@]1(CC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963034256 YVRCGVJBYPPDST-AVRDEDQJSA-N 407.857 4.102 30 1 HIEF COc1cccc([C@@]2(CCCCCC#N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963474093 UNNWKIASIUFZFC-XUZZJYLKSA-N 408.498 4.026 30 1 HIEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CC#N)c1cccc(Br)c1 963603198 BHPWXSXHFBNYEM-RNODOKPDSA-N 401.304 4.158 30 1 HIEF Cc1nnc2n1-c1ccc(-c3ccc(=N)[nH]c3)cc1[C@H](Nc1ccc(C#N)cc1)CC2 1857556168 JYYLBPCIPZULEH-OAQYLSRUSA-N 407.481 4.021 30 1 HIEF C=CCN1CCN(/C(=N\c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 29465485 MGYOMHQXYCGMCP-LCUIJRPUSA-N 404.558 4.051 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(=O)O)C1=O 102820378 ADOWBZYFYUOPDL-ZZWUPXSGSA-N 415.530 4.087 30 1 HIEF in-vitro COc1cc(/C=C2\C(=O)c3ccc(O)cc3O[C@H]2c2ccc(O)c(OC)c2)ccc1O 103216304 JWUUTMDDJHKKEU-CKRLVEJWSA-N 420.417 4.221 30 1 HIEF N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)NC(=O)CC4)n2)ccc1N1CCCC1 113827714 LERPKMSQPRBRIA-UHFFFAOYSA-N 410.481 4.244 30 1 HIEF O=C(O)c1cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2cc1F 587091441 LATFKFZUSAEUAB-UHFFFAOYSA-N 423.244 4.422 30 1 HIEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCCC1 587881004 JARRASKPIXWHCR-UHFFFAOYSA-N 415.320 4.117 30 1 HIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1SC 587897155 SJKVKQDQZRMKIP-UHFFFAOYSA-N 422.333 4.212 30 1 HIEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(C)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772634650 OLBLWKZFQAYPOM-OEYBVSFNSA-N 424.493 4.070 30 1 HIEF O=C(O)c1ccc(-n2cc(/C=N/N3CCCCC3)c(-c3ccc(F)cc3F)n2)cc1 1857650882 FPMNUHFIZZDCKX-DHRITJCHSA-N 410.424 4.336 30 1 HIEF O=C1CSc2ccc(/C(O)=N/C[C@H]3CCCO3)cc2N1Cc1ccc(Cl)cc1 3038694 TWMBXGCZNVRPRF-QGZVFWFLSA-N 416.930 4.463 30 1 HIEF C=CC/C=C\C[C@@H]1CSC(C(C)(C)[C@H](C/C=C\CNC(=O)OC)OC(C)=O)=N1 28569562 MKKJFGSFAVFZLM-RRDUEIBQSA-N 408.564 4.283 30 1 HIEF N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F 34808320 PGPMJQYASGRVIK-UHFFFAOYSA-N 417.412 4.343 30 1 HIEF CC(=O)N[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C 71331657 TVNRLNPFOXBCEG-OZWPHOJSSA-N 403.478 4.498 30 1 HIEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO 1772629016 WCESFQYVFXRXJD-AQNXPRMDSA-N 417.431 4.144 30 1 HIEF COCC/N=C(\O)c1cccc(-c2nc3c(Nc4ccc(OC)cc4)nccc3[nH]2)c1 82082344 TVODHNFKAXEEIG-UHFFFAOYSA-N 417.469 4.328 30 1 HIEF CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 98085776 KMRDXSMLSSULCJ-UHFFFAOYSA-N 413.609 4.068 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@H]12 147068576 GBKNBSOFIBRPBO-XXDPESOVSA-N 416.514 4.361 30 1 HIEF CCOCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1/C=C\C(=O)O 587902062 HNYRAFYWVOOVAH-XFFZJAGNSA-N 400.858 4.262 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(NC(=O)C(F)(F)F)c1C 587913033 URLDNGARWZGCSE-UHFFFAOYSA-N 412.751 4.466 30 1 HIEF CC(=O)OCC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2[C@H]1O 2356486409 RENHHCMPSDDNOZ-VXNXHJTFSA-N 402.531 4.366 30 1 HIEF CC1(C)O[C@]23[C@H]4C#CCc5cc(O)ccc5C[C@@H]5CCC[C@@H]2[C@H]5CC[C@@H]3C[C@@H]1[C@H]4N 2356624799 PKKFLCOHQVSTSB-WXLLUZQNSA-N 405.582 4.448 30 1 HIEF CN(C)CC/N=C(\O)c1cccc(-c2cnc3ccc(-c4cccc(F)c4)nn23)c1 82082611 AVFZCGSHWJYPMO-UHFFFAOYSA-N 403.461 4.069 30 3 HIEF CC1(C)CN(Cc2ccc(O)cc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119714 DXCRCEAQOSNQIV-SFHVURJKSA-N 404.388 4.099 30 1 HIEF O=C(Nc1ccccn1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 102974534 HMXWQHFBMDTSCP-UHFFFAOYSA-N 403.825 4.275 30 1 HIEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)CC(C)C)[C@@H]1[C@H]2OC(=O)C(C)C 137917924 QPPZUSYMBUPRGY-ZMLBSWEPSA-N 420.546 4.068 30 1 HIEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C/C(=N\N=C3/NC(=O)CS3)[C@H]2C)cc1 169304907 HNDSGSZDBDIPTF-RBGGTANASA-N 406.555 4.290 30 1 HIEF CCOC(=O)C(=NOCc1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587509153 XXOGDEQZEYDNET-VWLOTQADSA-N 421.493 4.425 30 1 HIEF C#CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587597943 WUFSXSNTMJPHNX-XUZZJYLKSA-N 402.402 4.116 30 1 HIEF COC(=O)c1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587733607 OXKAOASETJJOQR-MPBGBICISA-N 417.278 4.066 30 1 HIEF O=C1C[C@@H](c2ccccc2)c2c(O)cc(O)c(C(=O)C=Cc3ccc(O)cc3)c2O1 2356503362 FWYBHSPKZODKKZ-KRWDZBQOSA-N 402.402 4.141 30 1 HIEF CC1=C[C@@H]2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@H](C=C(C)[C@@H]2O[C@]2(C)C=CC(=O)O)C1=C[C@H](C)O 2356766160 MPFICLAVEJRDLI-PDIWOMCRSA-N 414.542 4.092 30 1 HIEF N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3cccs3)on2)c1 61902922 YOIMTVGNNUHDPC-KRWDZBQOSA-N 406.467 4.227 30 3 HIEF C=CCOC(=O)N[C@@H](/C(C(=O)OC)=C(/C)NCc1ccccc1)c1cccc(F)c1 102310597 LQEFHSUDUQPMSR-ICFXLVBESA-N 412.461 4.016 30 1 HIEF CC1=N[C@@]2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CC21CCC(O)CC1 210604724 MJQOUOQLEXOUFE-VZYOYLOZSA-N 418.928 4.341 30 1 HIEF O=P(O)(O)OCCC#Cc1ccc2ccc3ccc(C#CCCO)c4ccc1c2c34 584905747 QWSXKIZRUZWABW-UHFFFAOYSA-N 418.385 4.169 30 1 HIEF in-vitro Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(C#N)c(C#N)cc3[nH]1)N2 587032611 UXSUDZZBDLWBTN-AXLKIAQESA-N 420.523 4.433 30 1 HIEF CN(C)c1c(C#N)ccc(F)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552502 AFUKKWQZTLUHBA-XXBNENTESA-N 404.397 4.172 30 1 HIEF CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]2Cc3occc3[C@H](C=O)[C@H]12 685935475 VKJKBBJUKMCREH-MQYITWMJSA-N 416.514 4.060 30 1 HIEF biogenic,in-vitro O=C(NO)c1ccc(Cn2nc(-c3ccc(F)cc3)cc2Cc2ccccc2)cc1 1857756449 JOEWBFMDFCFWJV-UHFFFAOYSA-N 401.441 4.447 30 1 HIEF Cc1ccsc1[C@H](C#N)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCC1 82065274 MHNVAMVUCOFODB-OALUTQOASA-N 411.527 4.223 30 1 HIEF CC1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccc(C#N)cc2)CC1 82159582 WYAXJFQQXJYVBH-UHFFFAOYSA-N 403.530 4.124 30 1 HIEF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccco2)nc(N)c1C#N 169327790 BUVYSTQBTFZPLG-UHFFFAOYSA-N 407.437 4.142 30 1 HIEF N#Cc1cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2cc1C#N 586965945 AKCGEEJEIAEKRK-UHFFFAOYSA-N 411.494 4.116 30 1 HIEF C#CCN(Cc1nc2ccnc(O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193609 NIQBEPOSQOQMJL-UHFFFAOYSA-N 424.460 4.048 30 1 HIEF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OCC#N)c1 587733052 NHXNADVUMNBYMQ-NSPYISDASA-N 405.267 4.123 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744960 DRFLNFVORZJMHQ-FKIZINRSSA-N 418.310 4.395 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(C#N)cc3)CC2)N1 587770725 SUJWLZXKVNMMSA-AWEZNQCLSA-N 414.322 4.490 30 1 HIEF Cc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccc(Cl)cc1 653690503 MBYKYCCVPXYGRJ-LIMNOBDPSA-N 406.751 4.401 30 1 HIEF CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=CC(C)(C)OC1=O 2356598309 MANRNIGLLXPOCY-SESVDKBCSA-N 419.562 4.093 30 1 HIEF CC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13861822 GOZHWVCSXUTKRE-VMPITWQZSA-N 411.259 4.220 30 1 HIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2ccc(C(C)C)cc2)cc1 27551543 UPCOMFCEUSBSML-OAQYLSRUSA-N 407.466 4.171 30 1 HIEF CCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O 28702666 IQWIIYXELSKEMG-WWJLXRQJSA-N 402.491 4.384 30 1 HIEF O=C1S/C(=N\c2ccccc2)N(CCCNc2ccnc3cc(Cl)ccc23)C1=O 40875940 APAFDMYDCGVCPT-DAFNUICNSA-N 424.913 4.480 30 1 HIEF CN[C@@H]1CCC[C@@H](n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)C1 40973960 NMCMBEJKNQYJAZ-ZGMCHLIBSA-N 401.514 4.440 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@H]3CCCC[C@H]3N)c(C#N)c3ccnn23)cc1 45254996 NPJVHLZQOVYFOE-UXHICEINSA-N 404.518 4.339 30 1 HIEF Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)n1 96271603 QJSMJTLHTZTMJJ-UHFFFAOYSA-N 424.438 4.071 30 1 HIEF C=CCOC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100941928 JVCNBEKOOOPXNX-IHRKKFBRSA-N 422.525 4.218 30 1 HIEF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(Br)cc(C#N)cc2[nH]1 587039280 SJJPFYBXBNRLEA-UHFFFAOYSA-N 421.280 4.063 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC=C2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@@H](C)[C@]1(O)C2=O 2356561327 YSELIEXBEOSFJS-VDXUFUEBSA-N 412.526 4.180 30 1 HIEF CCCC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@H](C)CO[C@]31C 2356609871 OHZHMWYSORYJOB-QXXIVWPUSA-N 402.531 4.008 30 1 HIEF Cc1ccc(/C(=N/O)NCc2cccnc2)c(Oc2c(F)c(F)cc(F)c2F)n1 72180103 BNIXJAICGAPUNW-UHFFFAOYSA-N 406.339 4.059 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CCC(CO)=CC1 253868661 DKSGHWFSPWAVLA-QZJHCZKLSA-N 418.574 4.404 30 1 HIEF CCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587482593 OVFRQSXLKBXNHW-XDHUDOTRSA-N 414.498 4.136 30 1 HIEF CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CC2 587519176 WGEUQRVCNIFKST-VOIUYBSRSA-N 408.498 4.192 30 1 HIEF COc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587566655 ABQUDZAZCYDLPX-XUZZJYLKSA-N 417.417 4.180 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@]3(/C(=C/c4ccccc4)C(=O)c4ccccc43)c3cccc1c32 963035140 ZDBLJDLJTQALNT-JYIXQRDQSA-N 406.485 4.263 30 1 HIEF N#Cc1ccc(Nc2nccc(NS(=O)(=O)c3ccc4ccccc4c3)n2)cc1 1772622793 XTCSPAAEZSEHJY-UHFFFAOYSA-N 401.451 4.046 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccs1)=CCC[C@@]1(C)O[C@@H]21 1857577783 BXRUQHOCRHSPRP-AAJYFQERSA-N 400.496 4.060 30 1 HIEF CC1=C2C(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@H]2C 2356646659 KLTPAUQDYRELPI-SLHVTLIPSA-N 423.597 4.389 30 1 HIEF Cc1ccc(C(=O)O)cc1N/C=C1\C=C(Br)C=C(Br)C1=O 103919744 ZIXANGUFLPHHBA-JXMROGBWSA-N 413.065 4.129 30 3 HIEF CC(C)(C)c1ccc(C/N=C(/S)OCc2ccc(NS(C)(=O)=O)cc2)cc1 28468353 PDTVJOZRTUBDJZ-UHFFFAOYSA-N 406.573 4.358 30 1 HIEF O=c1c2sccc2nc(SC/C(O)=N/C[C@@H]2CCCO2)n1C1CCCCC1 33744732 IKDAIHVIEQLCRX-AWEZNQCLSA-N 407.561 4.191 30 1 HIEF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C/C(=N/O)c1ccc(OC)cc1 58487678 SBRNMFYGNJGLEM-CLCOLTQESA-N 413.861 4.267 30 1 HIEF CC1(C)[C@H](NC(=O)c2cccn3cncc23)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 299816064 PSRBRZRAUSMLCK-MEMLXQNLSA-N 422.916 4.471 30 1 HIEF O=CC(C=O)c1ccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1[N+](=O)[O-] 587262486 UUJNSUQKLZJHLS-UHFFFAOYSA-N 401.378 4.412 30 1 HIEF COc1cc(C#N)ccc1OCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570447 IWSGTXKIIQTFSG-KNQAVFIVSA-N 417.417 4.072 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1NC(=O)C2(C)C 587885618 AGHIWKHOYPEYRN-UHFFFAOYSA-N 415.320 4.242 30 1 HIEF CCOC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587891812 GIHKJXZJLPWIME-UHFFFAOYSA-N 422.283 4.328 30 1 HIEF C[C@@H]1CSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@H]1N 587899181 VRHREAGXQSPNDR-ASSNKEHSSA-N 419.377 4.445 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)c2n[nH]cc2c1 587917645 OZEMPVHGJQFJRM-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF C=CCc1cc(NC(=O)C=C)c(O)c(-c2cc(CC=C)c(O)c(NC(=O)C=C)c2)c1 1857585061 UAXKWPSESYBGBU-UHFFFAOYSA-N 404.466 4.471 30 1 HIEF C=CCOC(=O)N[C@@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1cccc(F)c1 1857622113 LQEFHSUDUQPMSR-OAQYLSRUSA-N 412.461 4.016 30 1 HIEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccn1 14943990 SAXCICHYGHFOHJ-AZUAARDMSA-N 420.818 4.486 30 1 HIEF C=C(CCCC(C)=O)[C@H]1[C@H](CC(=O)O)/C(=C\CC=C(C)C)[C@@H](OC)O[C@@H]1OC(C)=O 206674471 XQMYZQKSXNUVAQ-AQDAYBHLSA-N 422.518 4.184 30 1 HIEF CCN(CCO)CCCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1 254093876 UBLUCOHGNHINJX-XUTJKUGGSA-N 420.981 4.427 30 1 HIEF in-vitro N#Cc1nc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2nc1C#N 586998735 PDODMTUAFPSBNB-SOFGYWHQSA-N 417.226 4.289 30 1 HIEF CCc1cc(Nc2nc(O)c(CCCc3ccc(C#N)cc3OC)c(=O)[nH]2)ccc1C 28568577 DVORXKUUDUAXFC-UHFFFAOYSA-N 418.497 4.146 30 1 HIEF CC1=N[C@@]2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CC21CCC(=O)CC1 169708786 NAIIGWLCPAZIMA-XMMPIXPASA-N 400.457 4.034 30 1 HIEF C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)C2=C3CC(=O)C(=O)C(Br)=C3O[C@@]21O 169724355 SJPDZULTFHQDJA-LHXCWHMYSA-N 423.347 4.413 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586949178 SYPMINXUNXWOHS-UHFFFAOYSA-N 423.885 4.259 30 1 HIEF C[C@@]1(CCC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963009968 FLRSFOBKYGXWQT-WMZHIEFXSA-N 421.884 4.492 30 1 HIEF COc1ccc(NC(=O)C(=O)c2cn(Cc3ccccc3C#N)c3ccccc23)cc1 1772623135 RPJOOLIGHHPQMD-UHFFFAOYSA-N 409.445 4.391 30 1 HIEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@H]12 2356717560 ULUIYCOUZXIMPX-WXFUMESZSA-N 402.531 4.366 30 1 HIEF COc1ccc(CCNc2nccc([C@@H](C#N)c3nc4ccccc4s3)n2)cc1 38359098 HBTSXWZMVSDRCN-QGZVFWFLSA-N 401.495 4.405 30 1 HIEF CCCN(CCC)C(=S)N/N=C1\C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21 64286882 DQKHFJSTHXWONH-PAYQVUOSSA-N 413.543 4.322 30 1 HIEF CCOc1ccccc1C(=O)C1=C(O)C(=O)N(C[C@@H](C)O)[C@@H]1c1ccc(C(C)C)cc1 71315810 WZLWEWPBYALHJR-OPAMFIHVSA-N 423.509 4.168 30 1 HIEF CC(C)c1ccc(NC(=O)c2cccc(N3CCc4nc(CS)ncc4C3)n2)cc1 169710083 TZOSPZJCKDWJDN-UHFFFAOYSA-N 419.554 4.240 30 1 HIEF COc1ccc(CNC(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cn2)cc1 587907574 BUQIMFIREFHKIO-UHFFFAOYSA-N 406.869 4.082 30 1 HIEF CC(=O)N1C(=O)SC[C@@H]1C(=O)C=CC[C@H]1CC[C@H](C)C=CCCC(C)=CC(=O)O1 2356498700 FISAKOWYJDPHMO-AYOQOUSVSA-N 419.543 4.210 30 1 HIEF N#Cc1cccc(C(=O)Nc2ccc(-c3cccc(CN4CCC(O)CC4)c3)cc2)c1 45192824 ZFBDODUPWFKHSC-UHFFFAOYSA-N 411.505 4.434 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N)CC2)ccc2[nH]ccc12 45351590 SZJIXBKHTOPEKG-DUXPYHPUSA-N 400.530 4.313 30 1 HIEF C=CCNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O 66080045 VSOCCHDVYMJHFW-UHFFFAOYSA-N 420.517 4.169 30 1 HIEF CC1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccc(C#N)cc3)n2)CC1 82158655 RLLDJZPZFCUNQI-OALUTQOASA-N 417.557 4.370 30 1 HIEF CCN(CCC(C)C)Cc1c(CCC(C)C)nc2cc(/C=C/C(=O)NO)ccn12 142468074 WRHKKWONNXIJDX-CSKARUKUSA-N 400.567 4.310 30 1 HIEF COc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(C)c1 473200974 MUNRPAMZVBWUFE-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OCC#N)c1 587572396 OVUAPHARXCHIRV-NZQKXSOJSA-N 403.390 4.006 30 1 HIEF Cc1cc2sc(N)nc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587899220 XOSDOTUUFJLLCP-UHFFFAOYSA-N 404.322 4.204 30 1 HIEF C[N+]1([C@@H]2CCC3=C(C2)SC(=NC(=O)Nc2ccc(Cl)cc2)/C3=C(/N)O)CCC1 1772586021 KUIYAVIEXGVKTE-CQSZACIVSA-O 419.958 4.402 30 1 HIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2ccc(F)cc2)[C@@H]1CO 95667194 CLWMPTANBPMUQK-SMIHKQSGSA-N 400.453 4.294 30 1 HIEF COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)Nc2ccc(C(=O)NO)o2)cc1 116540474 ZDHSUDUPVXTZHM-UHFFFAOYSA-N 417.421 4.322 30 1 HIEF Cc1cccnc1NS(=O)(=O)c1ccc(Oc2ccc(C#N)c(Cl)c2)c(C#N)c1 473194470 JKNVSZSCDWMGJK-UHFFFAOYSA-N 424.869 4.380 30 1 HIEF Nc1cccc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880261 UYFRORSXKYCSIB-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nnc(S)o1 587896424 NBDOVUJORAAEEM-UHFFFAOYSA-N 418.305 4.043 30 1 HIEF C=CC[C@]12C[C@H](OC)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(=C)C 685935613 NSIIXMNLFMUKHP-UUFSUHCXSA-N 414.498 4.003 30 1 HIEF biogenic,in-vitro CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1)CCC(=O)C(C)C 2356517171 ADVQUGFWSPNWGG-QKYMMTCKSA-N 414.542 4.222 30 1 HIEF COC(=O)C[C@@H](c1cccnc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccc(C#N)c1 34987497 RGZYOFBKBBGPLO-GMAHTHKFSA-N 407.514 4.029 30 1 HIEF CCOc1ccc(Nc2c(C)c(NC[C@H]3CCCNC3)c(C#N)c3ccnn23)cc1 45253559 SLDLBNLBTZGUBK-KRWDZBQOSA-N 404.518 4.068 30 1 HIEF O=C1CS/C(=N\N=C2[C@@H]3CCC[C@@H]2[C@@H](c2ccccc2)N[C@@H]3c2ccccc2)N1 169299948 BWKBENSALDRHJU-VURPSTOHSA-N 404.539 4.064 30 1 HIEF CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587881412 XCPUNINEKDYXCG-UHFFFAOYSA-N 420.336 4.375 30 1 HIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891676 LTMREPNWHQOCFE-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)F)ccc1F 587891843 GUZKJWYGDWQPQB-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccoc1C(=O)C(F)(F)F 587893260 XVPLPTJETOQWCD-UHFFFAOYSA-N 404.171 4.042 30 1 HIEF CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)c2cccc(Br)c2CCN1C 963282101 VFXTZQAEWQGULG-GHTZIAJQSA-N 413.315 4.003 30 1 HIEF CCCC(=O)O[C@@H]1/C=C/[C@@](C)(CCC=C(C)C)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O 1772651598 AYAUVWVXKFWATN-ZPOOPJNHSA-N 404.547 4.206 30 1 HIEF Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc2c3ccc(F)cc3c(=O)n(C)c12 1857630281 XDFUKFMDLRMNOJ-UHFFFAOYSA-N 407.285 4.451 30 1 HIEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cn[nH]c4)cc3)CCCCC2)cc1 1911577445 CWMHAEARRTUTJU-UHFFFAOYSA-N 404.470 4.036 30 1 HIEF CO[C@H](C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C)[C@H](C)O 2356411282 KJZPRGNCDGAUNA-YFXNIIECSA-N 414.586 4.368 30 1 HIEF C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C 220406894 WRZANPPBEGNGGB-UHFFFAOYSA-N 407.314 4.491 30 1 HIEF Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883586 OJZZIBUQJVHYRC-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF Nc1cc(C(F)(F)F)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892522 JYRSNGDWNJCJEY-UHFFFAOYSA-N 419.205 4.444 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)C(F)(F)F)cc1 587893040 RRTBIWRCMODXAL-GOSISDBHSA-N 416.226 4.300 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1ccc(F)cc1 587896871 ZWWAGRUHTRTZEX-UHFFFAOYSA-N 402.256 4.233 30 1 HIEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)[C@]45O[C@H]4C[C@@H](c4ccoc4)[C@@]5(C)C[C@@H]4O[C@@]431)OC2 2356410880 DKRNHKHLCBAACU-XODDQNGKSA-N 420.505 4.154 30 1 HIEF CC(=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 2356444892 NGGOVTJUPVNNNR-XSYSKKPVSA-N 402.531 4.404 30 1 HIEF CC(C)(C)Nc1c(C#N)cnc2ccc(NCc3cccc(S(C)(=O)=O)c3)cc12 28827298 PDEILXYUWYPGTQ-UHFFFAOYSA-N 408.527 4.332 30 1 HIEF COc1ccccc1CN/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72142767 QVXKFRPXCAFSJY-UHFFFAOYSA-N 421.350 4.365 30 1 HIEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)cc1Cl)C(=O)NCC#N 82065593 DFGZCOZRZBMGLN-IBGZPJMESA-N 418.324 4.445 30 1 HIEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95667803 DZACXAACFGTRRI-XPWALMASSA-N 407.489 4.187 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(F)c1Cl 102152078 QLQZCLUMIAQICS-PXNMLYILSA-N 403.793 4.200 30 1 HIEF N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3F)c(Cl)c2)cn1 139760010 OBODLGZYUWMVNC-UHFFFAOYSA-N 424.867 4.117 30 1 HIEF C[C@@H](CCc1ccccc1)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21 169328133 BKCPWPRXXJRVRC-FPOVZHCZSA-N 400.522 4.408 30 1 HIEF 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Cc1nn(C)c(C)c1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345188 YQVXUSMYRRDOQW-JTHBVZDNSA-N 405.429 4.050 30 1 HIEF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OCC#N)c1 587732107 KWQFFOSRVFESFE-WYRIXSBYSA-N 405.267 4.123 30 1 HIEF Cc1noc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587882198 OVTARUHIHFEWHD-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Nc2ccccn2)c1 587884625 ORJFTAJVLBNSHM-UHFFFAOYSA-N 411.292 4.237 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c2c(=O)cc(C(=O)O)[nH]c12 587914531 ILVVTKVYQBGDLQ-UHFFFAOYSA-N 421.758 4.307 30 1 HIEF OCCCCC#Cc1cncc(OC[C@]2(Cc3cccc(Cl)c3)CCCNC2)c1 1857559151 RQBDAGWRIWBGRM-DEOSSOPVSA-N 412.961 4.240 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C=C(C)CC[C@H]1OC(=O)C=C1C 2356527492 CBKCPLQQBQROID-QQENRBFCSA-N 416.558 4.348 30 1 HIEF Cc1c(/N=C2\NC3(CCCCC3)Cc3ccccc32)c(=O)n(C)n1-c1ccccc1 704250 QODBNTZZNYNGQG-UHFFFAOYSA-N 400.526 4.411 30 3 HIEF COc1ccc(CO[C@@H](CCCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1 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CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2O[C@H](C)C(=O)O)c1 73388707 HVZVVLLBSIGRPP-OAHLLOKOSA-N 420.914 4.084 30 1 HIEF N#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95798497 PRBBIZVBSLZQHJ-ZLNRFVROSA-N 407.489 4.187 30 1 HIEF CCCCNS(=O)(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587067399 YMMQDOYTFMRRPW-UHFFFAOYSA-N 401.919 4.003 30 1 HIEF CC(=O)OCC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]2[C@H]1O 2356486406 RENHHCMPSDDNOZ-HJOGWXRNSA-N 402.531 4.366 30 1 HIEF COc1ccc(Cl)cc1/N=C(\O)C/N=C(\O)Cn1c(C)cc2ccccc2c1=O 6725109 DHOMOLOSEBMYHW-UHFFFAOYSA-N 413.861 4.217 30 1 HIEF C=C(C)[C@@H]1Cc2c(c(C)c3oc(-c4ccc(O)c(OC)c4)c(OC)c(=O)c3c2OC)O1 14593920 YECKJMQNTOROAN-INIZCTEOSA-N 424.449 4.379 30 1 HIEF biogenic CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 20028993 RGEAXXYTQNLHHS-JOEPAOSSSA-N 403.500 4.073 30 1 HIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820964 SMYHLWIGQGAZHZ-IUYGIBMWSA-N 404.547 4.492 30 1 HIEF C=C(C)[C@H](C[C@H](OC(C)=O)C1=COC[C@@H]2C(=C)CC[C@@H]3O[C@]3(C)CC[C@@H]12)OC(C)=O 2356783007 KRKPZHRACHBZDS-PQBIORNCSA-N 418.530 4.250 30 1 HIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3[C@@H]12 15216044 NWDSOLROIJODQV-ITPZCTQZSA-N 420.461 4.453 30 1 HIEF biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/c3ccccc3)C(=O)[C@]12C 82052594 CPSMZRVHQHTKIH-YGYQLRJYSA-N 419.433 4.330 30 1 HIEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82159621 YYMGFKGRLOZZRL-HDICACEKSA-N 403.530 4.124 30 1 HIEF C=CCn1c(-c2ccc(-c3cs/c(=N\N=O)n3CC=C)cc2)cs/c1=N\N=O 102935460 SLADPVDBQVKRBD-CLFAGFIQSA-N 412.500 4.283 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(F)cc1Cl 587892933 HBCSRQYNDBCWNE-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)[C@H](OC(=O)C(C)C)C[C@@H]3O[C@@]31C2 2356413146 OSBYZKOKCKZLSL-XZCBSMGUSA-N 404.503 4.136 30 1 HIEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C 22938766 PVVQIDJUCGYOLM-OHUGHZGNSA-N 421.585 4.067 30 1 HIEF CN(C)c1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)cc1 66139388 MHDPYQQNPMCPSZ-NRFANRHFSA-N 401.470 4.013 30 1 HIEF CC1(C)[C@H](C#N)[C@H]1C1=C(N2CCOCC2)[C@@]2(C)[C@H](CC[C@H]2OC(=O)c2ccccc2)C1 105514376 DYKSYXPSOORRKF-PCWPNSFOSA-N 420.553 4.414 30 1 HIEF Cc1nc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)ccc1F 473157091 UAPHBPKVBPVNHI-UHFFFAOYSA-N 424.443 4.113 30 1 HIEF COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)c4ccc(C#N)cc4)cc1)[C@@H](C2)C3=O 587433641 SPRWFVBXYCRVEF-HFZDXXHNSA-N 424.456 4.482 30 1 HIEF COc1cccc2cc3c(nc12)[C@@H](c1cc(Br)ccc1OCC#N)NCC3 963044840 DPMPTLDLFFKDJB-OAQYLSRUSA-N 424.298 4.143 30 1 HIEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1C(=C[C@@]1(C)[C@]45O[C@@H]4C[C@@H](c4ccoc4)[C@@]5(C)C[C@@H]4O[C@@]431)OC2 2356410877 DKRNHKHLCBAACU-NLYCMOKUSA-N 420.505 4.154 30 1 HIEF CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)NO)cc1 13823638 OAEBSBFONHTJDC-UHFFFAOYSA-N 413.905 4.206 30 1 HIEF Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1ccc(NC(=O)c4ccccc4)cc1)C3=CC2=O 27710043 BBAIMCJCOYNCGR-DWXRJYCRSA-N 423.472 4.069 30 1 HIEF Cc1c(N[C@@H](c2nnc(-c3ccc(F)cc3F)o2)[C@@H](C)O)ccc(C#N)c1Cl 115971788 BFDFVRZRTLZEPV-BMLIUANNSA-N 404.804 4.382 30 1 HIEF N#Cc1nc2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc-2[nH]c1C#N 587057043 ROAZACAUXUDIQM-UHFFFAOYSA-N 411.208 4.194 30 1 HIEF FC(F)(F)c1cccc2c1[C@@H](c1cccc(OC[C@@H]3CO3)c1)NCC21CCOCC1 962962493 WACSJFUZKYYYGZ-DYESRHJHSA-N 419.443 4.224 30 1 HIEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccccc4Cl)ccc23)cc1 1857644375 QOTUREKMNUOJSB-UHFFFAOYSA-N 406.829 4.255 30 1 HIEF CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(C)n1 1857653131 ZDMMGSXJDDVNNI-UHFFFAOYSA-N 416.481 4.196 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@H]12 2356510627 GBKNBSOFIBRPBO-ACESQOTJSA-N 416.514 4.361 30 1 HIEF CC(=CCC[C@]1(C)O[C@H]1C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356687626 VIUNEGYJQLVYDH-OKDKDVNESA-N 424.493 4.334 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2\CC[C@]3(O)C[C@@]2(C)CC[C@@H]2[C@@H]3CC2(C)C)cc1 5955409 BSQVUDMFVHHRDL-NUDUSTFKSA-N 404.576 4.007 30 1 HIEF COc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@@H]3CC(=O)O)no2)c1 84671353 FKMQNIPJZDHNPS-CQSZACIVSA-N 414.421 4.201 30 1 HIEF CC(=O)OCC1=CC(=O)[C@@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)[C@@H]1COC(C)=O 166187954 MZFXAAZFXSOUNK-GQKBUPLISA-N 404.547 4.487 30 1 HIEF CC1=CC(=O)C(Br)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587680809 JKFSUDKHTHGTTO-ABKXIKBNSA-N 415.100 4.126 30 1 HIEF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1ccc(B2O[C@H](C)CC(C)(C)O2)cc1 963257424 KBGOKDRCNOGDAY-CMJOXMDJSA-N 413.754 4.057 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2ccc(N(C)C)cc2)C1 1772657805 IVNCACULJYHCDN-NCJZVONTSA-N 411.542 4.083 30 1 HIEF Cc1ccccc1-c1cc([C@](O)(c2ccc(C#N)cc2)c2cncn2C)ccc1C#N 13488781 KKJPSAVOCOHZGT-AREMUKBSSA-N 404.473 4.423 30 1 HIEF CCCC/N=C(/NCCCC)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1 26831760 DZVBDYKTZLMNIZ-MTDXEUNCSA-N 419.597 4.209 30 1 HIEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(N(C)C)cc1 28871254 YRDALZLNQWSTFH-DHZHZOJOSA-N 424.541 4.181 30 1 HIEF CC(=O)/C=C(/O)c1c(C)[nH]n(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1=O 100559330 FGOVSNAQTXRPCN-MKMNVTDBSA-N 409.389 4.104 30 1 HIEF CC(C)(C)NC(=O)[C@]1(CCc2ccccc2)OC(O)=C(c2c[nH]c3ccccc23)C1=O 100870396 LZDUYXMGFDHNKF-RUZDIDTESA-N 418.493 4.280 30 1 HIEF COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2 299838262 UDVFZVKAWAKSPH-RCCKNPSSSA-N 420.553 4.448 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778260 LYAFCIRMNSPNOW-JLCFBVMHSA-N 422.301 4.402 30 1 HIEF C[C@H](Nc1ccnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 653899347 DCTUZISSTDPNEW-ZDUSSCGKSA-N 416.872 4.061 30 1 HIEF CC(C)(C)OC(=O)C[C@]1(C[C@H](O)CC#N)NCCc2cc(-c3ccccc3)ccc21 962661631 KALSDLBMQZXTQT-BWKNWUBXSA-N 406.526 4.091 30 1 HIEF COc1cc([C@H](CC=C(C)C)SC(C)=O)c(OC)c2c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c2c(-c3cccc(C(F)(F)F)c3)ccnc2O1 61904327 XSRQBIWEMCVJRK-IBGZPJMESA-N 407.392 4.394 30 3 HIEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@](O)(CC(=O)OC)C(=O)O 8681374 HMJJWFFZRCLIDN-DYESRHJHSA-N 402.528 4.157 30 1 HIEF biogenic CCOc1cc2ncnc(C#Cc3c[nH]nc3-c3ccc(F)cc3)c2cc1OCC 28951236 AHECKEJZVOJBKG-UHFFFAOYSA-N 402.429 4.356 30 1 HIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 40891711 BINCEVTZTUULDQ-QGLKYHSXSA-N 408.579 4.006 30 1 HIEF N#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95667793 DZACXAACFGTRRI-ZRBLBEILSA-N 407.489 4.187 30 1 HIEF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)C[C@]2(C)[C@H]3C(C)=CC(=O)[C@@H]2[C@H]3C1(C)C 238736015 XDXAHPSKPCYYHI-OMIFKGHYSA-N 402.531 4.260 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(Cl)ccc2c1 587888978 VHSGOJUKGNDVBV-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCC#N 4153289 XFEZMLFIOWSQFP-UPVQGACJSA-N 413.477 4.360 30 1 HIEF C[S@@](=O)c1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 26376251 OLYCELWVIJQXRD-MHZLTWQESA-N 418.309 4.122 30 1 HIEF CC(C)C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)C(=O)NCC#N 82061472 RIPMFIUNUXDQRD-IBGZPJMESA-N 417.431 4.157 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(OC)c(OC)c4)[C@@H]3C[C@H]12 103223732 VAXWJPHMTYOWLE-BKEWLQEISA-N 414.498 4.173 30 1 HIEF Cc1cc(Cl)c(OCCO)cc1NC(=O)N1C=CC(=O)C[C@H]1c1ccc(F)cc1 115237689 FJXDQYCSZQXKAO-IBGZPJMESA-N 418.852 4.220 30 1 HIEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC[C@@H](c4ccccc4)C3)n2)cc1 201767756 SADFGTAKQDXLQB-OAQYLSRUSA-N 403.507 4.189 30 1 HIEF CCCn1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884922 VJYASOQKWOXCKB-UHFFFAOYSA-N 400.309 4.464 30 1 HIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@H]2C[C@H](O)C=CO2)C1 2356364878 BAUZZPLVKFJRAA-ZYRCKZHHSA-N 413.602 4.227 30 1 HIEF C=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)[C@@H]1COCc1ccccc1 13660987 XCICRGGYNTXSOT-HSZRJFAPSA-N 405.519 4.490 30 3 HIEF COc1cc(OC)c(C(=O)/C=C/c2c(OC)cccc2OC)c(O)c1Br 40379246 SAZHBXKUHCKZDJ-CMDGGOBGSA-N 423.259 4.085 30 1 HIEF COC(=O)c1ccc(-c2c(C#N)c(N)nc(SCc3ccccc3)c2C#N)cc1 40845918 CWFVUQZSWQABBD-UHFFFAOYSA-N 400.463 4.153 30 1 HIEF C[C@@H]1OC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O 40880897 YLBKDRAXARKXCP-VIFPVBQESA-N 408.216 4.187 30 1 HIEF COc1ccc2c(c1)[C@](C=O)(Cc1cccc(Br)c1)N(C(C)C)CC2 962085696 ABYJYXIHNJUXHS-OAQYLSRUSA-N 402.332 4.361 30 1 HIEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1 72103837 VIMAOKVQNAQFCM-DEOSSOPVSA-N 411.509 4.329 30 1 HIEF CC/N=c1\c(/N=C(\O)c2ccc(OC)c(Br)c2)c(O)oc2ccccc12 103667705 ZXMICTIYQYWJRG-PGMHBOJBSA-N 417.259 4.466 30 1 HIEF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c(F)c2)c1 587147102 GPGISOZWVZDCRE-UHFFFAOYSA-N 412.380 4.486 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)cnc1Cl 587917349 HSBZICMCRGJVKK-UHFFFAOYSA-N 404.034 4.401 30 1 HIEF CC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 1772647791 PPBATYRJEOCXTH-GFCCVEGCSA-N 418.486 4.152 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 2356768904 XHYWPKBCOYBKDD-BZKRZDFHSA-N 420.546 4.271 30 1 HIEF CN(C)CCOc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586911144 WIIKLDFIMYFXAT-DEOSSOPVSA-N 413.562 4.153 30 1 HIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] 1857574671 WTDPRNNDZUWVPY-HNNXBMFYSA-N 419.890 4.195 30 1 HIEF COC(=O)[C@H]1CCCC[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28347349 JMJNMHIWCLYGCL-UXHICEINSA-N 420.513 4.301 30 1 HIEF CN1CC(=O)Nc2cccc3ccc(cc23)Oc2cc(ccc2C#N)Cn2cncc2C1 29488072 KDJOWKLMGPUQBA-UHFFFAOYSA-N 423.476 4.132 30 1 HIEF COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(C)CCc3ccccc3)n2)cc1 82067144 UBVIXFBGDHQGAJ-KRWDZBQOSA-N 418.501 4.065 30 1 HIEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCCOC)nc2-c2ccc(C#N)cc2)C1 82159765 VSXMCAQOZHFTDX-ROUUACIJSA-N 421.545 4.114 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=N)[C@@H](C#N)[C@@H]2c1cccc(OC(=O)c2ccco2)c1 169688775 SQYXWRSNIQJZAF-KXBFYZLASA-N 404.422 4.373 30 1 HIEF CC(=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 253683416 NGGOVTJUPVNNNR-BVNRCGKISA-N 402.531 4.404 30 1 HIEF Brc1ncc(Br)c2[nH]c(C=NOCc3ccccc3)nc12 587190729 PUOMNYDDRPZTBY-UHFFFAOYSA-N 410.069 4.034 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587230927 OQAHBLOCEIRUKL-UHFFFAOYSA-N 423.249 4.405 30 1 HIEF N#CC[C@]1(c2cccc([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573912 DKXMNRHKGXADMR-DENIHFKCSA-N 402.362 4.071 30 1 HIEF C[C@]1(c2ccc([N+](=O)[O-])c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579031 XSVCMBDJGKQQEF-DENIHFKCSA-N 402.362 4.049 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#CC(C)(C)O)s2)N1 587846826 IHWGXAQAFSFRBG-VOJFVSQTSA-N 408.336 4.396 30 1 HIEF COC(=O)c1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879886 JMTWFFSQJJZCFG-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF Cc1ccc(/C=C/C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880254 UQKBDZMKOWANRD-VQHVLOKHSA-N 402.277 4.110 30 1 HIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ncc(C2OCCO2)s1 963183870 CCUINBTVXYWCIX-FPOVZHCZSA-N 403.507 4.401 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(=O)O[C@H]4c4ccoc4)C3=CC(=O)C[C@@H]12 2356431214 HFMODWQJWPKJOG-MMXMYKMCSA-N 424.493 4.323 30 1 HIEF O=C(O)CCCCO/N=C(/c1ccccc1)[C@H](Cc1ccc(F)cc1)n1ccnc1 13738907 AFEOYNXQWALUNY-QGPJFTJVSA-N 409.461 4.482 30 1 HIEF CCOc1ccc(Nc2c(C)c(NCC[C@@H]3CCCN3)c(C#N)c3ccnn23)cc1 45245374 YBSDRGYJTXTCSD-KRWDZBQOSA-N 404.518 4.211 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587510 GTNMSJWFZYFLFU-YKSBVNFPSA-N 416.433 4.311 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)cc([N+](=O)[O-])c1 587917236 FIWHMNCGHOGZLZ-UHFFFAOYSA-N 413.598 4.261 30 1 HIEF CC1(C)Cc2nc(N)ncc2[C@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963187046 HGMULBPSVOLEHP-BVAGGSTKSA-N 409.537 4.398 30 1 HIEF COc1cc(C#C/C=C\C#Cc2cc(C(F)(F)F)ccc2N)cc(OC)c1OC 95589371 HITITNMJHFEQGR-PLNGDYQASA-N 401.384 4.273 30 1 HIEF COc1cc(/C=C2\C(=O)c3cc(O)ccc3O[C@@H]2c2ccc(O)c(OC)c2)ccc1O 103217663 QTCKUTVUARQVFC-GYJKOMSBSA-N 420.417 4.221 30 1 HIEF Cc1cccc(C)c1Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1F 118358647 JOWFRHJTRBUDCR-UHFFFAOYSA-N 401.482 4.372 30 1 HIEF COC(=O)c1cc2c(O)c3c(c(O)c2o1)[C@@]1(C)CCCC(C)(C)C1=C(OC)C3=O 238777944 ISMMWPJASMZKCP-JOCHJYFZSA-N 400.427 4.195 30 1 HIEF O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1 299866296 VQPMBYHMQIXPFU-SNOGGGIRSA-N 419.408 4.015 30 1 HIEF N#C[C@@H](c1cccs1)[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930958 XGCFNPUWUHXJDT-ZJOUEHCJSA-N 406.463 4.193 30 1 HIEF Cc1ccccc1/C(=N/OCCN1CCC[C@H](C(=O)O)C1)c1cccc(Cl)c1 13800027 WWRSXMGYAVUUNM-QAYQYMSWSA-N 400.906 4.214 30 1 HIEF CC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943963 HGQFLZVFABDPNQ-QGZVFWFLSA-N 400.784 4.358 30 1 HIEF COc1cc(Nc2cncc(Oc3cccc4c3CC/C4=N\O)n2)cc(OC)c1OC 40943478 HTLSUTKZPJNYTH-WGOQTCKBSA-N 422.441 4.163 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587003519 LIGSSXLCTMNPSR-SNVBAGLBSA-N 416.662 4.486 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(Br)c1N 587910818 UMRDLDCIBXHXCG-UHFFFAOYSA-N 416.500 4.251 30 1 HIEF Cc1ccccc1-c1ccc2nc(N(C)CCCN(C)C)nc(N(C)CCC#N)c2c1 1911580323 GCTXSVYRFZZDLK-UHFFFAOYSA-N 416.573 4.343 30 1 HIEF CC1=CCC(C)(C)C=CC[C@]2(C)O[C@]34C=C(O)C(=O)[C@]3(C[C@H]2C[C@@H]1O)C(C)=CO4 2356830020 JDGBKIDDVUAAPL-MRZVEPLBSA-N 400.515 4.496 30 1 HIEF Cc1ccccc1[C@H](Oc1cc(OCc2cccc3c2OCO3)ccc1C#N)C(=O)O 13558043 UXUCGIHLCOKEBF-QHCPKHFHSA-N 417.417 4.379 30 1 HIEF CN1[C@@H]2CC[C@@H]1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C2=C/c1ccc([N+](=O)[O-])cc1 101258029 MXGMMFCSROVAHU-HCOAMCQISA-N 405.410 4.016 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)Oc2ccc(Cl)cc2)N1 587693001 CUXADLWBXGWUJW-QEIWDELWSA-N 412.686 4.463 30 1 HIEF COc1ccc(Cl)cc1C#Cc1nc(Br)n(C)c1Br 587911282 CJWMAOIZLKSTCI-UHFFFAOYSA-N 404.489 4.007 30 1 HIEF C=C1c2c(c(O)c(C)c3ncsc23)O[C@H](C(C)(C)O)C[C@@H]1OC(=O)C(C)=CC 2356767325 AONAZOLOPHLZDH-KBPBESRZSA-N 403.500 4.124 30 1 HIEF COc1nc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O 113803866 XPEDSWFHLZUGLG-HXUWFJFHSA-N 424.888 4.487 30 1 HIEF CCNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881484 YVSWMUOHQOLBFW-UHFFFAOYSA-N 423.727 4.107 30 1 HIEF C[C@@H]1CSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@@H]1N 587899182 VRHREAGXQSPNDR-LRTDBIEQSA-N 419.377 4.445 30 1 HIEF C=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356670498 QCBUUVXVOJBBEL-UAFCZKHFSA-N 400.515 4.180 30 1 HIEF COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@H](O2)C2=C(CCCC2=O)O3)cc1 36379185 BGUGAHJNZRYRKW-ZEQRLZLVSA-N 408.450 4.217 30 1 HIEF COc1ccc(-c2oc(C3CC3)nc2C)cc1S(=O)(=O)Nc1cccc(C#N)c1 299832915 MHRDVQUQWWCFAY-UHFFFAOYSA-N 409.467 4.209 30 1 HIEF COc1cccc(C)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194420 CWXSEHCHWFVOGG-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 587382337 LRMFNLWBVUMPBT-QRWLVFNGSA-N 417.387 4.098 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)CC(=O)/C2=C\N(C)C)N1 587738977 FEHSALKEWXHAHW-HMCQBTPMSA-N 409.343 4.152 30 1 HIEF O=C(O)C/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883624 PPWGDUCWEKPCAZ-IWQZZHSRSA-N 402.277 4.192 30 1 HIEF CC(C)CCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@@H](O)C#CC#CCO 2356498498 XHUCVXPLRGMGKS-KKUQBAQOSA-N 420.634 4.352 30 1 HIEF CCCCCCCCC[C@H](O)[C@H](C)[C@H](O)[C@H](/C=C(\C)C1=CC(=O)[C@H](C)CO1)CO 38139757 ADFGPUQIUWRSQJ-KIKMKTNHSA-N 410.595 4.159 30 1 HIEF CN(C)CCN(C)Cc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1 45230938 NXOIWQWJPDDKLN-UHFFFAOYSA-N 412.537 4.471 30 1 HIEF Cc1cccc(-c2nc(NC3CCCCC3)ncc2C(=O)N(CCC#N)CCC#N)c1 82145348 MYAKRHZJLYEYKY-UHFFFAOYSA-N 416.529 4.466 30 1 HIEF Cc1ccc(F)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 220157292 OAQMNYLVZMYACW-UHFFFAOYSA-N 401.394 4.133 30 1 HIEF CC(C)(C)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1 221832110 WLTGIZWKBOGDQM-SKDZVZGDSA-N 414.941 4.000 30 1 HIEF COC(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1OC 587089795 CENDHQUBIXWUDI-UHFFFAOYSA-N 424.219 4.283 30 1 HIEF COC1=CC(=O)[C@@]2(C=C1C(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587814485 ZVTDXLJDZFMUHK-PRWKNARSSA-N 408.311 4.403 30 1 HIEF Cc1noc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883708 UETOSNFYBNYZAL-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF CC(C)(C)C(=O)Nc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889421 JYEQRYISLONRSL-UHFFFAOYSA-N 418.324 4.083 30 1 HIEF CN(C)/C=C\C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897769 TWIFGTSVSAVHQH-LUAWRHEFSA-N 421.349 4.023 30 1 HIEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OC2CCCC2)=CC(=O)C[C@H]1C 40952115 UANRQUVMROWFKR-FIKIJFGZSA-N 406.862 4.123 30 1 HIEF Cc1cc(N2N=C3c4ccc(C(=O)O)cc4CO[C@H]3[C@H]2C2CCCC2)ccc1C#N 58580986 SSZMAARPGXYFMA-DHIUTWEWSA-N 401.466 4.247 30 1 HIEF Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 66112785 JNMXMEKCAQVZAD-RBBKRZOGSA-N 403.478 4.077 30 1 HIEF O/N=C(/c1cccnc1OCC1CCCCC1)N1CCN(c2ccc(F)cc2)CC1 72184974 HGATVRWNXXUBIE-ROMGYVFFSA-N 412.509 4.138 30 1 HIEF CCCCCCN1C(=O)[C@@]2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 73312676 JLEJDFXIIFDRTD-SANMLTNESA-N 414.505 4.130 30 1 HIEF CC(C)CN(C)c1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82160137 REULEUOPFOPBGT-ROUUACIJSA-N 405.546 4.226 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587749432 XXYQYWGMPXBEPO-ZMZPIMSZSA-N 404.239 4.188 30 1 HIEF CC(C)(C)OC(=O)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889702 UORFIEHAXDGQGZ-UHFFFAOYSA-N 419.308 4.054 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2occ(C=O)c(=O)c2c1 587910296 UKMIMAYVDPTCML-UHFFFAOYSA-N 417.642 4.430 30 1 HIEF CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 13803410 RXIPPQMJCYDVEA-FEVIUGPISA-N 400.526 4.468 30 1 HIEF CCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C 85877690 OAURMGVSLFVKFS-XMMPIXPASA-N 424.718 4.371 30 1 HIEF C=C[C@](C)(CC[C@@H]1[C@@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 238771830 PCAPBNLFWALECM-OWTMHKDFSA-N 424.622 4.046 30 1 HIEF CCOC(=O)C1=C(N)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 299871798 ZIDAGGJKJVPQMZ-OAQYLSRUSA-N 416.521 4.417 30 1 HIEF N#Cc1cccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586954226 DVBRSMOQQDFSFU-UHFFFAOYSA-N 416.506 4.156 30 1 HIEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCCC1 1857745513 OXOIVMHXYODSNB-UHFFFAOYSA-N 403.486 4.118 30 1 HIEF COc1ccc(CO[C@H](CCCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1 28957017 OYQSMPNKPPIDON-OAQYLSRUSA-N 414.502 4.065 30 1 HIEF CN(C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82159555 VSWVWLQPRGNSLE-UHFFFAOYSA-N 403.530 4.410 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCN3CCCCC3)cc2)cc1 113411569 DAAXZFBAYDJFJB-OAQYLSRUSA-N 404.554 4.018 30 1 HIEF COc1ccc(OC)c([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3OC(=N)[C@@H]2C#N)c1 169690860 CDRXZZRSXRDUPY-NQIIRXRSSA-N 402.454 4.148 30 1 HIEF N#Cc1cc(Br)c2[nH]c(CNC(=O)c3cccc(C(F)(F)F)c3)nc2c1 587110856 FTFMNJSYFIILHT-UHFFFAOYSA-N 423.192 4.146 30 1 HIEF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(C2CC2)n1 587230398 UTHADZAYZMJEQN-UHFFFAOYSA-N 414.469 4.270 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C(Cl)=N/Nc1ccc(Br)cc1)O2 587374523 YSJYTTZEFAFGEV-AKKXKAEUSA-N 408.683 4.338 30 1 HIEF CCNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1 587913909 NLKWROFXGCBONJ-UHFFFAOYSA-N 417.836 4.065 30 1 HIEF C=CCn1c(=S)sc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(C)=O)nc21 957869000 ULVVYMYJLATLME-UHFFFAOYSA-N 423.972 4.499 30 1 HIEF Cc1cc([N+](=O)[O-])nn1C[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963209102 VTKGKGQAHZBESY-GMAHTHKFSA-N 401.470 4.138 30 1 HIEF C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C 1857641136 KJRVCMVPIKELBC-LJQANCHMSA-N 423.476 4.170 30 1 HIEF CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 8227346 LJOOPVVZSJRTBO-ZSMCLDEPSA-N 412.467 4.026 30 1 HIEF CC(C)C[C@@H](C(=O)N(CC#N)OC(=O)C(F)(F)F)c1cccc(-c2ccncc2)c1 34804729 CNLRAYSXYSIRHX-GOSISDBHSA-N 419.403 4.251 30 1 HIEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OCCC)c1 43443176 PDYGMCPJJZLULK-GOSISDBHSA-N 401.440 4.103 30 1 HIEF C[C@@H](C(=O)O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587875475 UYSFIRIQZICFES-CQSZACIVSA-N 404.293 4.086 30 1 HIEF CCCCCCCC[C@@H]1O[C@H]1CC=CC=C[C@H](O)CC(=O)NC1=CC(C)(C)OC1=O 2356598308 MANRNIGLLXPOCY-JBACZVJFSA-N 419.562 4.093 30 1 HIEF CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@H](C)C(=C2C(=O)[C@H](C)N(C)C2=O)N1 2356627728 UJRQFLBBBCLATN-MYGLTJDJSA-N 408.586 4.228 30 1 HIEF C=C1[C@H](OC(C)=O)C[C@@H]([C@H](C)[C@H](CC=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 34194800 RKTSPXYUXKSDCD-XSMODTDDSA-N 404.547 4.362 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615567 YOLIZKDQJOARSK-XMSQKQJNSA-N 404.447 4.133 30 1 HIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587877917 LFNYZZRTSOXQJE-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878696 PTXIXYYSJYVJEP-UHFFFAOYSA-N 404.293 4.189 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1N1CCCC1 587881508 NJJOZORIERTPKU-UHFFFAOYSA-N 422.743 4.352 30 1 HIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2oc(C)nc2c1 587890134 QZNWDBBRVIXQLX-UHFFFAOYSA-N 403.265 4.162 30 1 HIEF Cc1n[nH]c(C)c1Sc1ccccc1N/C=C1\C=C(Cl)C=C([N+](=O)[O-])C1=O 104024586 YYHNDJRSTFBWFI-FMIVXFBMSA-N 402.863 4.340 30 3 HIEF CCCCCCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 34717650 QXFDWRCPFASXFH-LJQANCHMSA-N 420.575 4.169 30 1 HIEF C[C@@H](Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C 72178664 HYWGNSXXNDFBQD-INIZCTEOSA-N 415.541 4.482 30 1 HIEF Cc1ccc(CCNc2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)cc1 82158643 BHGXHGIZQIRUEP-UHFFFAOYSA-N 411.509 4.214 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2cccc(OC)c12 101660882 MFNXYTUSFKARCS-GRSHGNNSSA-N 415.392 4.164 30 1 HIEF COc1ccc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)c(Br)c2O)c1 103201827 PITHTDZSXTVHPQ-FNORWQNLSA-N 423.259 4.085 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(Br)n1 587894263 WOFUVKZXVIPSHV-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1cc2c(cc1OC)[C@]1(CC[C@H](B3OC(C)(C)C(C)(C)O3)C1)N(C)[C@H](C)C2 962572044 POCWKRZNUVKEGZ-LPXYKDPNSA-N 401.356 4.422 30 1 HIEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4cccc(Cl)c4)ccc23)cc1 1857641141 LJQPIFPRFWTKQD-UHFFFAOYSA-N 406.829 4.255 30 1 HIEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H]([C@H](O)[C@H](C)CC)[C@H]3C2=CO1 2356397614 GMHISLNOVNIJFP-HSJRNWDISA-N 420.933 4.417 30 1 HIEF C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@H]2[C@H](OC(C)=O)C[C@H]1C3 2356707372 TZJWRWWJZFZJNC-BLDDEZIESA-N 402.531 4.239 30 1 HIEF CC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]12 13432876 OYNYZDMUQNAANI-CBDFSSCJSA-N 402.531 4.366 30 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C=C(C)[C@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1 169362347 DKSGHWFSPWAVLA-AIEVUVLXSA-N 418.574 4.404 30 1 HIEF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC#N 587568276 BIDPZHGQNMNDKL-NFBKMPQASA-N 403.390 4.006 30 1 HIEF CC(C)CCCCCC=CC#CC#CCCCC(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)O 2356789947 DXJZGXIOGGAYLX-RTWAWAEBSA-N 418.530 4.274 30 1 HIEF COC(=O)c1cccc(Cn2c(Cl)c(/C=N\Nc3ccccc3C)sc2=O)c1 13138743 DGKHGJPNZXTUPV-JJFYIABZSA-N 415.902 4.153 30 1 HIEF COc1cccc(C[C@@H]2CCCN(CCCNC(=O)Nc3cccc(C#N)c3)C2)c1 29393876 DUNNJNBHVQIMAN-NRFANRHFSA-N 406.530 4.033 30 1 HIEF CC(=O)c1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)c2nc(C)cc(O)n2)cc1 66251781 VDKCIVPJCVGCPN-LGUFXXKBSA-N 408.845 4.046 30 1 HIEF CC(=O)C1=CC[C@@H]2[C@](C)([C@H](O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]23CO)[C@H]1C=O 96923582 OGLFTTHUASEWEH-JFSIZYABSA-N 416.602 4.329 30 1 HIEF N#Cc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)ccc1O 587187302 GKJQRVFHCDSSTE-UHFFFAOYSA-N 424.869 4.261 30 1 HIEF COc1ccc(Nc2ncnc3c2[C@@H](c2ccncc2)C2=C(CCCC2=O)O3)cc1 1772588252 ZMBYXCIWTJTDIU-IBGZPJMESA-N 400.438 4.155 30 1 HIEF CN(C)CCC/N=C1\C[C@H](c2ccncc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27092181 SLESFFVXJSELHP-MNIOXQSLSA-N 408.933 4.047 30 1 HIEF CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 29044250 GGPWWEAGMSDXFA-YCPBAFNGSA-N 401.829 4.154 30 1 HIEF CCOc1ccccc1C(=O)C1=C(O)C(=O)N(C[C@@H](C)O)[C@H]1c1ccc(C(C)C)cc1 71315811 WZLWEWPBYALHJR-ZHRRBRCNSA-N 423.509 4.168 30 1 HIEF CC(C)C[C@H](NC(=O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1)C(=O)NCC#N 82065544 LBOQSGZNTBMLRX-IBGZPJMESA-N 418.324 4.445 30 1 HIEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)[C@@H](C2)C3=O 587428106 WPRWRJCQCJYCNY-NPMXOYFQSA-N 421.403 4.239 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778262 LYAFCIRMNSPNOW-PEBXRYMYSA-N 422.301 4.402 30 1 HIEF C=C1C[C@@H]2O[C@]2(C(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1=O 6482789 KEHKYFDJRGIKNE-NJSBGNLMSA-N 424.537 4.097 30 1 HIEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 59587806 RITHZLARCPVPNP-CBEGHYFRSA-N 400.471 4.020 30 1 HIEF biogenic,in-vitro COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c(OC)c1 587877611 PWOXVDPANHFYOL-UHFFFAOYSA-N 412.700 4.374 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cc2ccoc12 587890046 MJAHUQKQTUETPK-UHFFFAOYSA-N 402.233 4.148 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C(=O)C1=C2Oc2cc(O)c(C)c3c2[C@@H]1O[C@H](C)[C@H]3C 2356455575 YWUROUQKOJZPEJ-NUQWOXCMSA-N 412.482 4.207 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC=C2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@H](C)[C@@]1(O)C2=O 2356561325 YSELIEXBEOSFJS-MVPIPQFTSA-N 412.526 4.180 30 1 HIEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1 13833148 BLKLQXLDCZQRPL-AREMUKBSSA-N 422.532 4.231 30 1 HIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCOCCOCCF)cc2)cc1 45245830 PUINRWMEYLMCBK-LFYBBSHMSA-N 401.478 4.030 30 1 HIEF CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)C 143165627 PEXHLUNLFNEHCV-ZHACJKMWSA-N 400.567 4.454 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)O2 587393818 NESXXRTWSDLGBV-JOCHJYFZSA-N 400.482 4.004 30 1 HIEF C#CCOc1ccc(OC)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593393 JIGIITHZJOKVEB-QPPBQGQZSA-N 402.402 4.116 30 1 HIEF CCN(CC)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880988 INGZWSNYDCHEJW-UHFFFAOYSA-N 417.336 4.363 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCCCC2=O 587885050 XDFFVNSIVGONIG-UHFFFAOYSA-N 402.277 4.059 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncnc(Cl)c12 587888108 HXMOMMAWVMVSNY-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(-c2ncc(N)cn2)oc1Br 587912854 ZREIJELNGWTDES-UHFFFAOYSA-N 404.651 4.143 30 1 HIEF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCC#N 4152820 VFXPTFIUEHUXOT-GMAHTHKFSA-N 405.498 4.330 30 1 HIEF CCCCCCC[C@H]1Cc2ccccc2[C@@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 17654182 CIACMOSMMGZILX-PXNSSMCTSA-N 419.518 4.044 30 1 HIEF CCCCCNC(=O)NCCCC/C=C\CCCCCCC1=NO[S@](=O)N1 148875151 ZETRATWVFBEXEP-HNYVIFEESA-N 400.589 4.055 30 1 HIEF O=C1ON=C2C=C(c3ccc(Br)cc3)C[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]12 299832635 KAJXWWGKSGZOBJ-FUHWJXTLSA-N 413.227 4.457 30 1 HIEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1CC(F)(F)F 299852707 WPGDMZIDTJHBQV-RHSMWYFYSA-N 403.404 4.130 30 1 HIEF N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cocn2)c1 1857598441 FFDWQOUNVTWNFW-UHFFFAOYSA-N 424.407 4.125 30 1 HIEF Cc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1 13679712 FYZOWFODXSCFKL-LSDHHAIUSA-N 417.435 4.412 30 1 HIEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1C(F)(F)F 587892432 HOCHNTDBQFDWFR-UHFFFAOYSA-N 419.205 4.444 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2NCCS2)cc1 587898844 NLRVJCYWJHNZNL-HXUWFJFHSA-N 405.350 4.039 30 1 HIEF N#Cc1ccc2c(c1)CC[C@@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185145 KLVUFEOTRFPGMC-IEBWSBKVSA-N 406.791 4.019 30 1 HIEF N#Cc1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356300757 XNLBGWAPSBXQAA-LPHOPBHVSA-N 418.394 4.192 30 1 HIEF CC1(C)[C@@H](O)CC[C@]2(C)Oc3c(C(=O)C=Cc4ccc(O)cc4)ccc(O)c3C[C@H]12 2356322590 QWEMHRHZLRHHEN-SLSDLSHTSA-N 408.494 4.485 30 1 HIEF C=C(C)C1=N[C@H](c2nc(C=C[C@H](OC)[C@H](C)C(=CC(=O)OC)OC)cs2)CS1 2356698011 ANGKCYLBHBLXFP-BPUTZDHNSA-N 422.572 4.273 30 1 HIEF Cc1c(N[C@@H]2CCCNC2)c(C#N)c2ccnn2c1Nc1nc2ccccc2s1 45323759 LSPHQBVXATUNBT-CQSZACIVSA-N 403.515 4.032 30 1 HIEF O/C(=N\c1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12)Nc1ccccc1 49066832 OAANTUPREZEYHE-UHFFFAOYSA-N 413.397 4.229 30 1 HIEF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 103970351 KUWNOTPALSLRSZ-DVSFFSCISA-N 413.470 4.193 30 1 HIEF Cc1ccccc1N=C1C=C(NS(=O)(=O)c2cccs2)c2ccccc2C1=O 299872420 NJMZKSRKQNGQMU-UHFFFAOYSA-N 408.504 4.345 30 1 HIEF aggregator COc1ccc(Cl)cc1C#Cc1cc2c(c(Br)c1N)OC(F)(F)O2 587915812 WHJCGHVBKSGJTJ-UHFFFAOYSA-N 416.605 4.415 30 1 HIEF CC1=CCC(C)(C)C=CC[C@]2(C)O[C@]34C=C(O)C(=O)[C@]3(C[C@@H]2C[C@H]1O)C(C)=CO4 2356830021 JDGBKIDDVUAAPL-MSWPAGHBSA-N 400.515 4.496 30 1 HIEF C[C@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61908997 CUVTUQKAGMEAHY-AREMUKBSSA-N 409.489 4.397 30 3 HIEF COC(=O)[C@@H]1CC=CC[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28353289 NQMORFTYVLNGOV-WOJBJXKFSA-N 418.497 4.077 30 1 HIEF COC(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1OC 586910571 RDQPUKFISDTEON-HXUWFJFHSA-N 414.502 4.008 30 1 HIEF N[C@@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(F)(F)F 587891391 BVEDSAHXQWNPLO-SFHVURJKSA-N 415.242 4.266 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@@]2(NCCc3c2sc(C)c3C)[C@@H](C(C)(C)C)C1=O 963009376 LPJFFPQECDMBPJ-JPYJTQIMSA-N 403.588 4.467 30 1 HIEF CC[C@H]1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2 1857583841 ZTVIHGRUQNQRLC-QGZVFWFLSA-N 414.918 4.028 30 1 HIEF C[C@@]1(COC(=O)CCCCCCCCC(=O)OC[C@@]2(C)CC=CC2=O)CC=CC1=O 169314950 CEGGNXCHPLNMOW-PSWAGMNNSA-N 418.530 4.264 30 1 HIEF COc1cccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)c1 28107389 FHTNDNBNHOODRZ-ATJXCDBQSA-N 416.429 4.388 30 1 HIEF CC1(C)COS(=O)(=O)C2=C1Nc1cc3c(cc1[C@@H]2c1cccc(Cl)c1)OCO3 40411531 BSLNQKRENRBHNL-KRWDZBQOSA-N 419.886 4.224 30 1 HIEF COc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1OC 299823733 SUTQRHQAUFWGKM-JCMHNJIXSA-N 409.482 4.185 30 1 HIEF CCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587880922 GUPSJSGFVUPEID-UHFFFAOYSA-N 403.309 4.361 30 1 HIEF COc1ccc(O)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587935646 OUOLQLRDNDJFMU-UHFFFAOYSA-N 406.461 4.242 30 1 HIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CN)cc1 33838277 VGRGOPKFKWPQOM-VKINHPFQSA-N 401.550 4.490 30 1 HIEF C=C(C)C(=O)CC/C(C)=C/[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1 220559148 MVTNOAAOIFWTKJ-MMHRJDEDSA-N 412.526 4.142 30 1 HIEF Cc1c(C(=O)c2coc3cc(C#N)ccc23)nnn1Cc1ccc(Br)cc1 587278090 CYAAWVKPUIDHEC-UHFFFAOYSA-N 421.254 4.246 30 1 HIEF COc1cc2c3c(c1)O[C@@H](/C(Cl)=N/Nc1ccc(Br)cc1)[C@@H](C2)C3=O 587419854 UPBYOICDFUMBLD-KZICZGHCSA-N 421.678 4.238 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(=C/Br)C(F)(F)F 587892390 GMAKYTWTEZCJPL-NTMALXAHSA-N 415.036 4.497 30 1 HIEF COc1ccc(N(C)c2cc(C)nc3ccccc23)cc1NC(=O)CN(C)CCC#N 1857752849 QYLMGIUBPQZEJF-UHFFFAOYSA-N 417.513 4.104 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3ccnn23)cc1 45254992 NPJVHLZQOVYFOE-VQTJNVASSA-N 404.518 4.339 30 1 HIEF O[C@H](CNCC(F)(F)F)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 49766415 IUSVBXZZIYDCHO-SNVBAGLBSA-N 406.248 4.458 30 1 HIEF O=C1Nc2ccc(C#CCO[C@@H](c3cccs3)c3cccnc3Cl)cc2C1=O 103259561 XZSVHLVITQZWBC-LJQANCHMSA-N 408.866 4.089 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)ccc(C#N)c2N(C)C)N1 587718825 JSNQFCDKDRYZCT-YPMLDQLKSA-N 406.274 4.289 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc2c1OC(F)(F)O2 587915456 RSPPIZLHBKHYBA-UHFFFAOYSA-N 416.605 4.415 30 1 HIEF O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(Cl)cc1Cl 1857573118 IQTDGLHDJSZSCX-ZBJSNUHESA-N 421.305 4.430 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@H]1CC=C1CCOC1=O 2356318416 ORYZXVVCJLSUMO-FGOAKDMDSA-N 418.530 4.133 30 1 HIEF COC(=O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356685783 FNQSYMDQYWWANP-GCVMMNNYSA-N 400.559 4.471 30 1 HIEF CN1CCN(c2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1 28958175 IBCATTULRMKVPF-UHFFFAOYSA-N 414.557 4.151 30 1 HIEF CN(C)CCN(C)Cc1cccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)c1 45201499 LIPZCAHXJSMOGV-UHFFFAOYSA-N 412.537 4.471 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 66111633 CSXHYOYJJPAIMO-FPOVZHCZSA-N 423.896 4.422 30 1 HIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 103173884 BHWHIBUOEZZTCR-AVRDEDQJSA-N 410.466 4.032 30 1 HIEF C=C(C(=O)CC)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3 205814806 GBJJWXWSCDTCIH-UHFFFAOYSA-N 416.453 4.109 30 1 HIEF CC1=CC(=O)C(Br)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587680811 JKFSUDKHTHGTTO-JDNHERCYSA-N 415.100 4.126 30 1 HIEF C=CCNc1nc(C)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587852051 JRVHRGSRNCXUEM-MLCYQJTMSA-N 410.356 4.749 30 1 HIEF COc1ccc(/C=C\C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880095 PZJYZVXKOIBUEE-WAYWQWQTSA-N 416.304 4.315 30 1 HIEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880877 FNBSYBFMIAZVOS-UHFFFAOYSA-N 404.293 4.305 30 1 HIEF Cc1cc(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587884013 BINKPALIXJGBMZ-UHFFFAOYSA-N 400.261 4.119 30 1 HIEF O=C1C=C[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2c(O)cccc21 962961315 TZGZUACHYHAOHD-JOCHJYFZSA-N 415.411 4.059 30 1 HIEF C[C@@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)C=C2C1=O 13817053 KZCFSEPRDXPZNR-HSZRJFAPSA-N 409.507 4.021 30 3 HIEF COc1ccccc1-c1ccc(-c2ccc3cc(C)ccc3c2)n1CC(=O)N=C(N)N 29039682 UNCUBPVTPLZFCA-UHFFFAOYSA-N 412.493 4.092 30 1 HIEF N#Cc1ncc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cn1 114034150 RMCHHPIAFGFHGR-UHFFFAOYSA-N 420.476 4.358 30 1 HIEF Cc1cccc(C[n+]2cccc([C@@H]3c4c(c5ccccc5oc4=O)OC(=N)[C@@H]3C#N)c2)c1 169730367 VJXOVFBXIHDTLB-IRLDBZIGSA-N 422.464 4.079 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNCC2CC2)c1 587882082 KSJBCBRQJAYQGD-UHFFFAOYSA-N 401.337 4.203 30 1 HIEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(=O)CCC)[C@@H]4[C@@H](C1)O[C@H]2[C@H]34 2356437620 ZVNPGFHUFODMEX-NGQGJEMKSA-N 404.547 4.088 30 1 HIEF N#Cc1c(N)sc2c1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615962 AKFKMFZOLXHPBH-HTAPYJJXSA-N 404.447 4.101 30 1 HIEF Cc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21 71330023 GDGMHYASAZSGQQ-UHFFFAOYSA-N 409.917 4.271 30 1 HIEF O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1 73279858 YGVAXRRJQVFHAU-RCCKNPSSSA-N 407.447 4.434 30 1 HIEF CCC#CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081619 KCTAUMFFKFGYAB-NRFANRHFSA-N 416.477 4.304 30 1 HIEF CCN(C)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(C#N)cc1 82217286 RWDPVCQTOTUGPG-UHFFFAOYSA-N 419.916 4.415 30 1 HIEF Cc1csc([C@@H]2[C@@H](OC(=O)N(C)c3ccccc3)C(=O)C=CN2C(=O)C2CC2)c1 96938194 QYGOCHQKZAFZAV-UXHICEINSA-N 410.495 4.074 30 1 HIEF CCCOc1cc(NC)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878235 SMLDEPLPVFGCKN-UHFFFAOYSA-N 420.340 4.117 30 1 HIEF CC(=O)Oc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886617 NQXPDEXXHDMWAK-UHFFFAOYSA-N 415.276 4.110 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(Br)cc2)nc1N 587909632 XJBDBQQJMPLFFD-UHFFFAOYSA-N 416.706 4.338 30 1 HIEF CC1(C)OB(c2cc([C@]3(C)c4c(F)cccc4C[C@@H]4CCCN43)cs2)OC1(C)C 963111252 RVPGRSZKQSKZPJ-GAJHUEQPSA-N 413.367 4.470 30 1 HIEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)cc2)[C@H]1CO 1772583471 OOQIEGONVVAKID-AQNXPRMDSA-N 417.431 4.144 30 1 HIEF Cc1ccc(C(=O)/C=C/C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)cc1 28568985 STMKLDNLUFXSTR-VAWYXSNFSA-N 416.565 4.220 30 1 HIEF NC(=S)N/N=C(\c1cc(Cl)cc(Cl)c1)c1cccc(Br)c1 45368980 AIJUIDHUEKKKCL-UYRXBGFRSA-N 403.132 4.342 30 1 HIEF CC/C(=N\c1ccc2c(c1)C(=O)c1ccc(/N=C(\CC)N(C)C)cc1C2=O)N(C)C 169324845 NGQMJTHNYWOJAN-CDTUYSNOSA-N 404.514 4.465 30 1 HIEF CC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 221180573 FYUDNAJOMUEEKO-BUHFOSPRSA-N 406.445 4.386 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc(Br)n1 587910503 FBAMUZWEPYERRZ-UHFFFAOYSA-N 402.473 4.063 30 1 HIEF COc1ccc(OC)c([C@@]2(CC#N)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962693546 COCGGMJVEARJSI-QMHKHESXSA-N 412.530 4.364 30 1 HIEF CC(=O)N1C(=O)SC[C@@H]1C(=O)C=CC[C@@H]1CC[C@@H](C)C=CCCC(C)=CC(=O)O1 2356498701 FISAKOWYJDPHMO-KFKAGJAMSA-N 419.543 4.210 30 1 HIEF Cc1cccc(-c2[nH]c(NCc3ccc(C#N)cc3)nc2C2=CC=C3OCO[C@H]3C2)n1 45324684 MOFJZPPCEKEFEN-NRFANRHFSA-N 411.465 4.308 30 1 HIEF COc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)cc(OC)c1OC 72175192 YYHDHLKGXOXHNM-UHFFFAOYSA-N 400.438 4.377 30 1 HIEF COc1cc(C#N)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@@H]5CC(=O)O)no2)c1 84655174 AZYAJMFHTIYLEC-CYBMUJFWSA-N 414.421 4.270 30 1 HIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255223669 KQXOWDWSNPMPCQ-UNFUTHLZSA-N 400.651 4.464 30 1 HIEF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586916753 ODMQRJNEAVUCCA-VLIAUNLRSA-N 410.271 4.413 30 1 HIEF N#C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517733 TXTNFQGMYBODBW-DFBJGRDBSA-N 416.477 4.062 30 1 HIEF CCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878406 BPYWAIFXQXXSCL-UHFFFAOYSA-N 403.309 4.361 30 1 HIEF C=CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587881422 XIKGITUOVHEBEX-UHFFFAOYSA-N 402.277 4.081 30 1 HIEF O=C1/C(=C\Nc2ccccc2F)[C@]2(NCCc3nc4ccccn4c32)c2ccccc21 962981901 HETHINHXFXLPRH-DYHBGCKMSA-N 410.452 4.055 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccccc2C(F)(F)F)c2ccccc12 1857583597 QUNCMJOJFJBVRR-YLJYHZDGSA-N 401.384 4.471 30 1 HIEF C[C@H](CC=O)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@]21C 2356606340 MBXSJNGOAVCUIS-ZPHJDDAESA-N 424.578 4.373 30 1 HIEF CCCCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)O 2356835258 KQBRMQHRZUFYTB-VQTJNVASSA-N 404.503 4.028 30 1 HIEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F 13587317 JILXIQCUJVYWSH-UHFFFAOYSA-N 405.473 4.348 30 1 HIEF CC[C@H](C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(N)=O 28100081 XCCCFZCTDKQFNN-GOSISDBHSA-N 424.888 4.101 30 1 HIEF COc1ccc(CCNc2nccc([C@H](C#N)c3nc4ccccc4s3)n2)cc1 38359099 HBTSXWZMVSDRCN-KRWDZBQOSA-N 401.495 4.405 30 1 HIEF C#Cc1ccc(CNc2nc(-c3cccc(C)n3)c(C3=CC=C4OCO[C@@H]4C3)[nH]2)cc1 45245261 DGKVCONOXMSDLY-JOCHJYFZSA-N 410.477 4.417 30 1 HIEF CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 71317582 ARAISMMGTJNDEL-XOBRGWDASA-N 413.901 4.423 30 1 HIEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(C)Cc3ccccc3)n2)cc1 82067197 HVKTZDCKHXALQU-MRXNPFEDSA-N 404.474 4.023 30 1 HIEF N#Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587139956 BOQRAHOMJIZXLP-UHFFFAOYSA-N 410.405 4.181 30 1 HIEF CCCc1c(O)ccc2c1O[C@@H](c1cnc(C#N)c(NC(=O)C(C)(C)C)c1)CC2=O 587471848 VMXBASIKJFNVCQ-HXUWFJFHSA-N 407.470 4.302 30 1 HIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587589075 NJEZWLQAZJZUDX-YKSBVNFPSA-N 416.433 4.311 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(I)c1[N+](=O)[O-] 587917727 OXMCGNVVUQVYEL-UHFFFAOYSA-N 413.598 4.261 30 1 HIEF N#CCCn1cc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(-c2ccccc2)n1 962730086 LPDPVZJEHYJUSL-TZIWHRDSSA-N 424.426 4.199 30 1 HIEF Oc1ccc(C2=Cc3cc(/C=N/NC(=S)Nc4ccccc4)c(O)cc3OC2)cc1 1772643237 JEJIHXUVAZCPJK-ZMOGYAJESA-N 417.490 4.351 30 1 HIEF CC(=O)O[C@@]1(C)CC[C@@H](C(C)C)[C@@H]2[C@H]1[C@H]1C=C(C)C(=O)CC[C@@](C)(OC(C)=O)[C@H]2O1 2356500100 NOLWVVAWLQNHLJ-PEHZKZQBSA-N 420.546 4.005 30 1 HIEF C=C[C@@]1(C)C[C@@H]2OC(=O)[C@]3(CC[C@]4(O)c5ccc(C)cc5O[C@@H]4O3)[C@@H]2C[C@@H]1C(=C)C 238733773 LMINUJFLURINKZ-PWLVTCSWSA-N 410.510 4.170 30 1 HIEF C=C(C(=O)OC)[C@H]1CC2=C(C)[C@@H](OC(=O)/C=C(/C)CC)CC[C@]2(C)C[C@H]1OC(C)=O 238785446 LDRZYGUMWIDMBB-FSLIHXGKSA-N 418.530 4.442 30 1 HIEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC(=O)C(=C)C)c(OC)c(O)cc3oc12 299836372 ZHSDESSIIPCKOE-UHFFFAOYSA-N 424.449 4.223 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc3c(c2)OCO3)N1 587735975 XSZNIECYMLNDNG-NSPYISDASA-N 403.251 4.008 30 1 HIEF COC[C@@H](OC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884188 HTSOLMNQGGEBBA-HXUWFJFHSA-N 406.309 4.038 30 1 HIEF CCCCCCCC=CCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)[C@@H](N)CO 2356728085 YHBQOFLCJMAVHB-XQUALCHDSA-N 415.659 4.206 30 1 HIEF CO[C@H](C)[C@H](O)C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C 2356799229 UEBULTYCUXKNAX-DBMMSGNOSA-N 414.586 4.368 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 13460293 AYTYMCIIRBKYNI-KZULUSFZSA-N 400.427 4.243 30 1 HIEF biogenic Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1 71319213 DUXNMXKWQIXZAI-UHFFFAOYSA-N 420.900 4.304 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2CO)s1 95897971 RNSZEVYHOZMUTG-VJBWXMMDSA-N 405.567 4.494 30 1 HIEF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OCC#N)c1 587733053 NHXNADVUMNBYMQ-WLRWDXFRSA-N 405.267 4.123 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2oc(O)nc2c1 587886844 RAGZMVXEDNYKEL-UHFFFAOYSA-N 409.656 4.204 30 1 HIEF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1 1772586628 ZUOCFDGIBDWEDP-UHFFFAOYSA-N 407.499 4.190 30 1 HIEF CNC(=O)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857565058 ZENQLZLCXCJNTA-UHFFFAOYSA-N 409.371 4.481 30 1 HIEF CC1=C[C@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356313620 OATVIFYZJOGUCO-ZRBLBEILSA-N 424.589 4.127 30 1 HIEF CCCCCCCC[C@@H]1O[C@H]1CC=CC=C[C@@H](O)CC(=O)NC1=CC(C)(C)OC1=O 2356598306 MANRNIGLLXPOCY-GIVPXCGWSA-N 419.562 4.093 30 1 HIEF N#C[C@H](c1cccnc1)C1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 13729341 WECVXXLXTLYUDB-VWLOTQADSA-N 424.548 4.307 30 1 HIEF C=C[C@@](O)(c1ccc(Br)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310983 ADTZTZXMSHEGOT-HXUWFJFHSA-N 407.271 4.276 30 1 HIEF CC#Cc1ccnc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 169708532 BHCDFMZEDWIROP-HFYIDVTOSA-N 412.537 4.236 30 1 HIEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CC[C@@H](OC(C)=O)[C@]3(C)[C@H]2[C@H](OC(C)=O)C1 238735602 BJQPBAXCGPXYET-SUXPABQQSA-N 402.531 4.404 30 1 HIEF COC(=O)c1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2cc1OC 586911271 XDVCUSJULLJUJU-JOCHJYFZSA-N 414.502 4.008 30 1 HIEF N#Cc1nc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2nc1C#N 587072361 ZIGXJZZTCMFCMF-TWGQIWQCSA-N 412.840 4.499 30 1 HIEF N#Cc1cc(Br)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587077238 SETMSFLDIZLKBE-OAHLLOKOSA-N 401.651 4.467 30 1 HIEF COc1cc2c3c(c1)O[C@@]1(C(=O)C4=C(OC(C)(C)CC4)c4ccccc41)[C@@H](C2)C3=O 587455705 PMWLSLNGWRLOTA-AVRWGWEMSA-N 402.446 4.221 30 1 HIEF Cn1cccc1CN1CCc2sccc2[C@]1(CC1OCCO1)c1ccc(C#N)cc1 962397793 LYZKMNCEGWGREK-DEOSSOPVSA-N 419.550 4.023 30 1 HIEF CS(=O)(=O)Nc1ccc(C/N=C(\S)Nc2cccc3ccccc23)cc1F 28525103 BZMADJGFERCDEG-UHFFFAOYSA-N 403.504 4.248 30 1 HIEF CCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587877842 JISWHOFMKLALAC-UHFFFAOYSA-N 401.293 4.364 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1cnccn1 587879150 KUFWYOYJPZIHGB-UHFFFAOYSA-N 412.276 4.286 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c2ccncc12 587887782 AEGPMHQPODQSPJ-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(OC(F)(F)F)c1 587892056 KBBHTSLUTRUYIJ-UHFFFAOYSA-N 418.198 4.308 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(CCC(=O)O)cc(Br)c1O 587900464 PKOIXXWBFJCMPP-UHFFFAOYSA-N 409.663 4.234 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(c1ccccc1N)C2=O 587907685 OFTCKXHUEXSYHI-UHFFFAOYSA-N 402.837 4.131 30 1 HIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC(C)C)cc3O2)cc1 1857774838 AQWJRPNRUSTIKS-RXVVDRJESA-N 410.466 4.274 30 1 HIEF CCCCCCCCCC=CC(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@H]2O 2356615636 IPXWNHKZNHVKLL-JOCHJYFZSA-N 418.486 4.270 30 1 HIEF C[C@@H]1CCCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/CCC3=CCCCC3)c2)C1 3020445 LWANKSQYERFIAN-MRXNPFEDSA-N 408.539 4.441 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3932213 KTLYVMHWENVCAM-FIIPNDBVSA-N 406.998 4.336 30 1 HIEF C#CCCCn1c(Sc2ccc(Br)cc2Cl)nc2c(N)ncnc21 299856412 BUNBFTUEHRHGMR-UHFFFAOYSA-N 422.739 4.389 30 1 HIEF CC(C)OC1=C(Cl)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587329803 MBGMXUKDSFSACZ-KKSFZXQISA-N 402.805 4.087 30 1 HIEF C[C@H](O)[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337694 OJXPUMBPRCHNFL-XYXGBRQHSA-N 403.409 4.038 30 1 HIEF CCOC(=O)C(=NOCc1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587509151 XXOGDEQZEYDNET-RUZDIDTESA-N 421.493 4.425 30 1 HIEF O=C(O)C/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883623 PPWGDUCWEKPCAZ-HNQUOIGGSA-N 402.277 4.192 30 1 HIEF CC(C)C[S@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895967 GQUZHUFMKZGJDB-MHZLTWQESA-N 422.377 4.467 30 1 HIEF CN[C@@H]1CCSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587898942 PYYZMBPZNCHOCY-LJQANCHMSA-N 419.377 4.460 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1I 587917703 QKVPYQSNDPANGY-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@H](OC(=O)CC(C)C)C[C@@H]12 2356382472 BOBDCOGZWNIMCU-GWNZKUSFSA-N 416.558 4.362 30 1 HIEF CC(C)=CCC[C@]1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)C2=C[C@](C)(O)CC[C@H]21 13433312 MUPLWVKSOMVFQB-JHTITAFHSA-N 424.493 4.354 30 1 HIEF biogenic C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1C=C1NC(=O)[C@@](C)(OC)NC1=O 2356322769 AVNKXDAAVWJWLH-RUZDIDTESA-N 421.541 4.090 30 1 HIEF C=C(C)[C@@H](O)COc1cc(C)cc(C(=O)c2c(CC=C(C)C)ccc(O)c2C=O)c1O 2356773456 ZYMUEYFIGPUYNT-NRFANRHFSA-N 424.493 4.274 30 1 HIEF N#CCSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1 20644878 HPLQQFWHQIMGIC-UHFFFAOYSA-N 412.521 4.235 30 1 HIEF COC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 28093016 PYLHIEWFFQYPSV-QGZVFWFLSA-N 405.454 4.054 30 1 HIEF Oc1ccc(/C=N/c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 40917733 BLHCWTBMCRPEAW-AWQFTUOYSA-N 419.495 4.111 30 1 HIEF CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 43202444 WRWKTNIEVZHRJG-SIKLNZKXSA-N 420.500 4.433 30 1 HIEF CCCN1[C@H](CO)[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]1CNC1CCCC1 95668697 NAWQBCKZNTWEMG-OYUWMTPXSA-N 402.582 4.157 30 1 HIEF COc1ccc(/C(=N\O)[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)Oc3ccccc32)cc1 103942307 FBWAFBVOCIGTGV-JBLYTVTPSA-N 403.434 4.369 30 1 HIEF O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N\OCc1ccc(Cl)cc1Cl 138005610 MOVLVBZQGVQSQG-COGFOXDNSA-N 417.292 4.211 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)C[C@H](OC(C)=O)/C=C(/C)CC[C@H]12 169293283 DLHXLPYBWGMTLH-SWHUFKMQSA-N 416.514 4.361 30 1 HIEF C=C(C)CN1CC[C@@]23[C@H]4C5=C(O)C=C[C@H]4C[C@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5 169360531 LKXNKUBSPRGADF-NVJKQOJSSA-N 417.505 4.404 30 1 HIEF CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O 299858347 GKGOKWXKCCVRJO-JCMHNJIXSA-N 424.497 4.084 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713123 BDVUORNJDMWQEQ-GIGQVBGESA-N 406.274 4.289 30 1 HIEF N[C@H](c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(F)(F)F 587892739 LYTQUJONNRGNPI-GOSISDBHSA-N 415.242 4.266 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CNC1CC1 587893284 PSFREBNAXRJXFH-UHFFFAOYSA-N 405.300 4.095 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2nsnc12 587898398 HMAHBAXDFKJXCZ-UHFFFAOYSA-N 410.713 4.362 30 1 HIEF COc1ccc(Cl)cc1C#CC1=C(C(C)C)C(=O)C(Br)=C(C)C1=O 587912786 YJAYPAOPQCPSET-UHFFFAOYSA-N 407.691 4.473 30 1 HIEF O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1cn(-c3cc(Cl)ccc3Cl)nn1)O2 1857765432 QIJSNECKMGWQCF-KRWDZBQOSA-N 412.232 4.212 30 1 HIEF C#CCOCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 13586229 HGQIAQYAOSXVLI-UHFFFAOYSA-N 424.501 4.081 30 1 HIEF CC[C@@H](CCC(=O)C(Br)=C(Br)Br)OC(C)=O 14769588 ICHOPLKOJHEXIT-ZETCQYMHSA-N 420.923 4.031 30 1 HIEF biogenic Cc1cc(C)c2c(c1)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)CCC2 33492009 NXWOVSFBVKFYEN-ZZEZOPTASA-N 407.333 4.085 30 1 HIEF CCCCCCCCC(=O)NCc1cc(I)c(O)c(OC)c1 36351952 RNHOAYYJCKJGIP-UHFFFAOYSA-N 419.303 4.372 30 1 HIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](CO)N(C(=O)c2ccc(F)cc2)[C@H]1C#N 95667188 CLWMPTANBPMUQK-RBZQAINGSA-N 400.453 4.294 30 1 HIEF C[C@]1(C(=O)Nc2nnc(C(F)(F)C(F)(F)C(F)(F)F)s2)CC1(Cl)Cl 103276345 KVXQKULJTSJEKZ-ZCFIWIBFSA-N 420.137 4.350 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)Oc2cccc(Cl)c2)N1 587698815 JQKVZRWQJMSMAH-XODWSEBVSA-N 412.686 4.463 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587748749 WDVHMXQNOCVWSR-MLCYQJTMSA-N 404.239 4.166 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)cc1C(F)(F)F 587892743 MBMKJJVNVYWXFJ-UHFFFAOYSA-N 416.226 4.215 30 1 HIEF Nc1nc(-c2sccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897591 KZOXMCJLULZUHL-UHFFFAOYSA-N 422.362 4.471 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NC1CCCCC1 587919514 POOJYAKPGXYBKV-UHFFFAOYSA-N 403.931 4.359 30 1 HIEF COc1ccc2c(c1OC)[C@@H](c1ccc(Br)cc1C#N)N(C)[C@H](C)C2 962627336 OZDYWBVLEMOQKF-CWTRNNRKSA-N 401.304 4.304 30 1 HIEF OCCCCC#Cc1ccc(OC[C@]2(Cc3cccc(Cl)c3)CCCNC2)cn1 1857546096 IBOQXADXCXBIOQ-DEOSSOPVSA-N 412.961 4.240 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C1=C(C2=O)[C@@H]2O[C@H](C)[C@H](C)c3c(C)c(O)cc(c32)O1 2356417810 MYKUBENCMVPBLA-RDFGITSVSA-N 412.482 4.207 30 1 HIEF O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCOCC1 13557792 YHUVUZYEDGHOJW-LPHATQMZSA-N 420.465 4.369 30 1 HIEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 14719655 JQICHFPFNAEVIG-AVBTWRTFSA-N 422.477 4.298 30 1 HIEF biogenic Cc1cc(Br)cc(C)c1Oc1ccc(=O)n(Nc2ccc(C#N)cc2)n1 72114864 BERLQRCQQMYDAF-UHFFFAOYSA-N 411.259 4.162 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccc(OC)c(OC)c1 103223729 VAXWJPHMTYOWLE-OYLHLFAMSA-N 414.498 4.173 30 1 HIEF CCOC(=O)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)n1 167264514 KRUPYRDSGHIJHM-UHFFFAOYSA-N 406.486 4.233 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cnc3ccccc3c2[nH]1 587089229 MIQQMSAPJPTKPR-UHFFFAOYSA-N 413.224 4.193 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c2c1CCNC2 587889270 XFXCPBDBUIJDMQ-UHFFFAOYSA-N 407.728 4.003 30 1 HIEF O=C(CC1CCCC1)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857554686 HNDYSIVAWBSELI-FQEVSTJZSA-N 406.404 4.014 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@@H](C2=CN[C@@H](N)C=C2)CC1 2356837364 LJOPNBKOKKKMKL-CJFMBICVSA-N 424.541 4.098 30 1 HIEF COc1ccc(N=C2Sc3ccccc3[C@@H]3C[C@H]4[C@H](CON4C)CN23)c(OC)c1 263590582 ZNFGQDDHNWCENN-JVPBZIDWSA-N 411.527 4.106 30 3 HIEF CC1(C)C[C@H](N/C(=N/C#N)Nc2cccc(C#N)c2)c2cc(Br)ccc2O1 45347643 PSITTWGSZAJTMI-KRWDZBQOSA-N 424.302 4.462 30 1 HIEF CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1 49757506 YWVBYQMBZAUQKJ-UHFFFAOYSA-N 410.565 4.418 30 1 HIEF C=C1CC[C@@H]2O[C@]2(COC(=O)CCC)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1 101674272 XBLVYJLQXWKQSA-HTZYOADXSA-N 406.563 4.312 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(C)cc1 104113968 UMGHAHQYPWFCPG-HLINJFPTSA-N 411.498 4.400 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)Cc3ccccc3)cc2)cc1 113410613 CZAJWWLBISVCTD-NRFANRHFSA-N 424.544 4.426 30 1 HIEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc(F)c(Cl)c3)n1)CC2 113842150 BMSKLNYSPWXBNM-MRXNPFEDSA-N 412.852 4.025 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(S(=O)(=O)N2CCCCC2)c1 587918854 ANUUBITXPWRLQH-UHFFFAOYSA-N 403.931 4.231 30 1 HIEF COc1ccc([C@@H]2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 104032370 RPXIIBIBFKRSMH-SADKCHQCSA-N 400.434 4.025 30 3 HIEF COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CC(=O)/C(C)=C/CC=C(C)C 15120672 FZQZHJBZPIBKGW-NTUHNPAUSA-N 424.449 4.486 30 1 HIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SC[C@@H](O)CO)=CC1=O 43574833 FWJHOEXUQKLLIV-XFNUAGFQSA-N 418.599 4.224 30 1 HIEF N#Cc1nc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2nc1C#N 587158125 FRTZHOQWQSNFTR-QGZVFWFLSA-N 404.792 4.057 30 1 HIEF Cc1cc(Cl)cc2c(CCC(=O)ON3C(=O)CCC3=O)c(-c3ccccc3)[nH]c12 587627076 NFDODKPBPHCJCD-UHFFFAOYSA-N 410.857 4.337 30 1 HIEF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C#N)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1 61947028 LVMXZZZOCHYFHH-SFTDATJTSA-N 424.522 4.038 30 3 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CN[C@@H](C)CC)c(OC)c1 43443252 AQGUVFGYLHNNMV-FPOVZHCZSA-N 422.610 4.190 30 1 HIEF COC(=O)c1ccc2c(/C=C3/C(=O)C4CCN3CC4)cn(Cc3ccccc3)c2c1 101673097 XAQSJSJAHZGBQD-UCQKPKSFSA-N 400.478 4.112 30 1 HIEF COc1ccc(/C=C/C(=O)C(=CO)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 101917174 ISZNYCCFSUVHRV-NXZHAISVSA-N 424.449 4.028 30 1 HIEF COc1cc(OC)c(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 45348998 HXMYIMYRDFZHEP-MDWZMJQESA-N 402.443 4.024 30 1 HIEF O=C(/C=C/C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 58592401 CPJWYPREXHXEGL-CMDGGOBGSA-N 403.309 4.077 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2CO)s1 95897960 DMIBQWPMQUMUTI-VJBWXMMDSA-N 417.509 4.101 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccc(OC)c(OC)c1 103223725 VAXWJPHMTYOWLE-CIESNGLUSA-N 414.498 4.173 30 1 HIEF CCCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(C)=O)n(C)n1 103278874 WRAYWIOCFSWUDL-UHFFFAOYSA-N 416.481 4.225 30 1 HIEF CC(=O)O[C@@H]1[C@@H]2[C@H](C=O)c3ccoc3C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]2[C@H]1OC(C)=O 238783487 VKJKBBJUKMCREH-ULIHFOIUSA-N 416.514 4.060 30 1 HIEF Cc1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473198706 VCPUKUSHLQJEMF-UHFFFAOYSA-N 401.394 4.133 30 1 HIEF CCc1cc(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2[nH]1 587886597 MULYRGUBIXLKPS-UHFFFAOYSA-N 413.304 4.108 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc([C@@H](N)N=O)cc(Br)c1OC 587901026 XGKBVQYBHWRVFL-KRWDZBQOSA-N 409.667 4.243 30 1 HIEF Cc1ccc2oc(=O)cc(CSc3nc(NN)c(C#N)c(-c4ccccc4)n3)c2c1 1857620058 DFIYPFQSJSCOER-UHFFFAOYSA-N 415.478 4.008 30 1 HIEF CC(C)=CC[C@H](OC(=O)/C=C/c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328127 BXLJKAWHYOWTSY-TZTLJZABSA-N 418.445 4.385 30 1 HIEF O=C(/N=C(/NCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1 26153478 BZLGCNUKBJMRCG-UHFFFAOYSA-N 417.465 4.395 30 1 HIEF CC[C@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27214714 BYXAGCCQDSIWHH-UVGDIFRRSA-N 406.611 4.139 30 1 HIEF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N 29135811 MKACEWYAIJULOG-GNYGEYGVSA-N 402.560 4.217 30 1 HIEF CC(C)[C@@H](C(=O)NCCCN1CCC(C#N)(c2ccccc2)CC1)c1ccccc1 29388814 XAMUVRYPQULOBI-XMMPIXPASA-N 403.570 4.490 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CNCC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791604 KJDVMNDTGSVQOU-ZPURXJTESA-N 417.634 4.124 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@H](O)C2)ccc2[nH]ccc12 45351356 PQUHKNDRTYATRD-BFJGLSHQSA-N 401.514 4.347 30 1 HIEF C=CCN(CC=C)C(=O)c1cccc([C@@H]2SCC(=O)N2c2ccccc2OC)c1 169342682 FNXVRIQLKLFTDU-QHCPKHFHSA-N 408.523 4.288 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)/C=C\[C@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 253952065 XHYWPKBCOYBKDD-AXTWKTJPSA-N 420.546 4.271 30 1 HIEF COC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878564 KKVGIDLZJLPIDK-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccccc2)c(=O)c1Br 587912159 HKXIHEQJJCQZTP-UHFFFAOYSA-N 415.674 4.057 30 1 HIEF COc1ccc2c(c1OC)[C@@](CC#N)(CC(C)C)N(C(=O)c1ccccc1N)CC2 963139681 KNHHZTFSLWVZGA-XMMPIXPASA-N 407.514 4.140 30 1 HIEF O=C1C(O)=C([C@H](NCc2ccc(F)c(F)c2)c2ccccn2)C(=O)c2ccccc21 1772598785 COQZDNVMINPLBG-HXUWFJFHSA-N 406.388 4.082 30 1 HIEF Cc1n[nH]c(C)c1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1 1911571173 UIRRMIQSIXVEGB-UHFFFAOYSA-N 418.497 4.263 30 1 HIEF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC(=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1 2356420461 BQXSOAYEWFDUTC-HFGNEKBZSA-N 400.515 4.333 30 1 HIEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(OC)c(OC)c4)c(OC)c(=O)c3c2O)O1 14827728 DOLRPGHVVKBWMY-HNNXBMFYSA-N 410.422 4.071 30 1 HIEF biogenic COc1ccccc1NC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(C#N)c2)cc1 100092749 IWGIXMVXLWSABF-YXFZHOHLSA-N 424.504 4.206 30 1 HIEF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)c(OC)c1OC 103167642 BLBSYERJPHHXIX-NRFANRHFSA-N 404.466 4.216 30 1 HIEF COC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)C=C1C(C)(C)C 587807962 GEKIGQLLFZVZDY-PRWKNARSSA-N 408.311 4.403 30 1 HIEF CN(C)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587897970 AGLIZXMTBLOHNN-UHFFFAOYSA-N 418.349 4.380 30 1 HIEF COc1ccc([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(O)c1O 963200569 DXEFEOZXXLTVFH-PXDATVDWSA-N 400.478 4.493 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](C(C)=CC=C[C@@H](C)C=CCC(C)C)[C@@H](O)C1=O 2356705305 FDOULUQOWBCFGD-WLZNGNGHSA-N 404.547 4.182 30 1 HIEF O=C(O)[C@@H]1SC(c2ccc(-c3ccc4ccccc4c3)cc2)=NN1C(=O)CCS 27517514 GXUYIRHOLNYOGG-NRFANRHFSA-N 422.531 4.474 30 1 HIEF O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1 101137903 ZJVVIBCRAAVRJW-UHFFFAOYSA-N 421.435 4.269 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccc(OC)c1OC 103223714 HXLYLVZWNGILLL-VHTFSCHQSA-N 414.498 4.173 30 1 HIEF COc1cc(OC)cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587731014 HFDDZDNBVQVCSF-ODXCJYRJSA-N 419.294 4.297 30 1 HIEF Cc1nc2c(C)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2c1C 587890685 BGPSVPUDADHXND-UHFFFAOYSA-N 400.309 4.277 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(CO)Cc1cc(C(=O)OC)c(O)c(OC)c1O 1772656654 OCWZNLRJXQMHGG-YVEHIDPUSA-N 418.530 4.207 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@H](C=CC=Cc1cccc(O)c1C(=O)OC)[C@@H](C)OC 2356389356 SMNPDFWLUMKFBS-HQEOYTPBSA-N 414.498 4.092 30 1 HIEF COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1 3945731 VJWJTNIBNOJJIE-ATJXCDBQSA-N 416.429 4.388 30 1 HIEF CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O 40165178 LPQBQFLKBCPNAV-GOSISDBHSA-N 410.488 4.481 30 1 HIEF endogenous,in-man C=CCOC(=O)N[C@@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(C)cc1 72139868 QVOZVGIFQGHYNV-RPNKJLHZSA-N 408.498 4.185 30 1 HIEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1 205096566 DGNXZYVSYSEDGV-UHFFFAOYSA-N 411.446 4.425 30 1 HIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587795518 XXYRNXQZKJILBU-SBKAZYGRSA-N 418.310 4.427 30 1 HIEF CCOc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccccc4)CC3)ccn2)cc1 72184547 KVSUHFMMBFHOGI-LCUIJRPUSA-N 418.497 4.231 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)nc1F 587891927 TUFDXUDNMFOLCP-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF CCO[C@H](C)Oc1cc2ncnc(Nc3ccc(C)c(C#N)c3)c2c2c1OCCO2 653878473 IXEYRVNJMLKDSE-AWEZNQCLSA-N 406.442 4.086 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@H]2C=C(C(=O)O)[C@@H](C)C[C@@]23OC(=O)C(=C3O)C1=O 2356739139 CSWNQFKMZSNWBS-XZAYCVSXSA-N 402.487 4.123 30 1 HIEF CN1CCCC[C@H](c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)C1=O 13523425 JHPYFDJWXXWGRB-JOCHJYFZSA-N 400.482 4.321 30 1 HIEF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1O[C@@H]1[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 34106098 VLPXRVWNHKOBDU-NNYJFBIYSA-N 420.546 4.057 30 1 HIEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2cc(Cl)ccc2Cl)CC1 72102121 CRXKBBNFTITZDG-QJOMJCCJSA-N 424.284 4.202 30 1 HIEF N#Cc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1C(F)(F)F 586967377 VJWFSMVDGNYECN-UHFFFAOYSA-N 402.361 4.191 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 587382336 LRMFNLWBVUMPBT-MGPUTAFESA-N 417.387 4.098 30 1 HIEF CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 653805893 ZQVHPKWFGGGYLI-MRXNPFEDSA-N 410.392 4.444 30 1 HIEF CCCCCCCC(=O)N[C@H](c1cccc(OC)c1)C(C)(C)OP(=O)(O)O 43443246 IVXKRSQTAXCYIZ-GOSISDBHSA-N 401.440 4.101 30 1 HIEF CC(C)N1C(=O)C(=O)N=C1/N=C(\Nc1ccccc1)Nc1ccc(Cl)c(Cl)c1 66066102 VXBDNTBOEWVIJR-UHFFFAOYSA-N 418.284 4.007 30 1 HIEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12 68244212 RWFYAMVEFZZVDS-UHFFFAOYSA-N 409.493 4.262 30 1 HIEF COc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1[C@@H]2c1ccc(Cl)cc1 95597399 IQKOCMDRQBKUNT-GOSISDBHSA-N 403.829 4.138 30 1 HIEF Cc1cc(C)c(-c2nnc(CC#N)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150258071 GHKZVVTVIVCJML-UHFFFAOYSA-N 424.508 4.046 30 1 HIEF COC(=O)C(C)(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882813 NEMLNDJITCPTTJ-UHFFFAOYSA-N 418.320 4.154 30 1 HIEF CNc1cc2c(Nc3cccc(C#Cc4cc(Cl)ccc4OC)c3)ncnc2cn1 587905449 VHTCVKZRBUKYIR-UHFFFAOYSA-N 415.884 4.872 30 1 HIEF Cn1c([C@H](C#N)c2ccccc2C#N)ccc1[C@@H]1NCC(C)(C)c2cc3c(cc21)OCO3 963390482 KAXXDCUUDJBJFF-KBMIEXCESA-N 424.504 4.251 30 1 HIEF C=C(C)[C@@H](O)Cc1cc([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O 14780812 ZIFOBFDMFABKAN-WMZHIEFXSA-N 424.493 4.498 30 1 HIEF biogenic COc1cc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(C)cc2)CCC3)ccc1O 45254711 GAALDAWZRAGQEG-VULFUBBASA-N 414.465 4.332 30 1 HIEF Cc1ccc2c(c1)C(=O)C(c1ccc3c(c1)[S@@](=O)c1ccccc1[S@@]3=O)=CC2=O 64475141 YYZKZYFBNJSSRA-FQLXRVMXSA-N 418.495 4.104 30 1 HIEF Cc1cc(=O)oc2c1ccc1c(O)c(C=O)cc(/C=C/C(=O)c3ccc(O)cc3)c12 64540911 VKXOJPPQYYUJNA-RUDMXATFSA-N 400.386 4.374 30 1 HIEF C=CCOCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72171901 KZOWUPDSLMZSRF-QFIPXVFZSA-N 418.493 4.114 30 1 HIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)c2cc(C#N)ccc21 199089465 XKZVEPQBIDYQBE-SUIMDOTNSA-N 421.544 4.414 30 1 HIEF N#Cc1cc2c(nc1S)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609766 AAYBHGDJSLRVAN-XXBNENTESA-N 416.458 4.141 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1C(=O)/C=C\N(C)C)OCCCO2 587907550 NLMNQDSCTVENPU-KTKRTIGZSA-N 411.885 4.168 30 1 HIEF O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 32696030 GUVPXPPVHULKJG-LUWGDHOESA-N 403.482 4.246 30 3 HIEF O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1 6525366 KEADYQMWJKSLPM-KBXRYBNXSA-N 402.402 4.301 30 1 HIEF N#C[C@H](c1cccnc1)N1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1 13729063 QHIGLBPANWMVOO-GBOLQPHISA-N 408.505 4.031 30 1 HIEF O=C1/C(=N\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2 39262491 SZYREAUDQRVVLV-DAFNUICNSA-N 404.397 4.084 30 1 HIEF in-vivo CCOP(=O)(OCC)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 66252607 ZOVKVQNKHSRFIS-IWGRKNQJSA-N 413.414 4.009 30 1 HIEF N#Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)ccc1F 73296381 ZHQAOMPIZURZTC-UHFFFAOYSA-N 405.477 4.355 30 1 HIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 101664514 MKIXSHGYMWMRRN-XXBRTLJISA-N 413.470 4.049 30 1 HIEF C[C@@H]1Cc2ccccc2C[N@+]1(C)CC(=O)c1ccc(I)cc1 253590422 WVEVCRPOBKLNCZ-SPLOXXLWSA-N 406.287 4.065 30 1 HIEF N#Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960608 NMHFQJNSHKLSNW-CZAAIQMYSA-N 406.511 4.129 30 1 HIEF Cc1cc([C@H]2CCCN2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878490 HKPHHXZYPOHABT-OAQYLSRUSA-N 401.337 4.437 30 1 HIEF COc1ccccc1[C@@]1(CCCCC#N)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236864 SUFRVEHFEZYLGA-RCZVLFRGSA-N 415.493 4.170 30 1 HIEF CC(C)c1nc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc(C#N)cc2)s1 1857605390 FPISFRZFOWNHEB-UHFFFAOYSA-N 405.479 4.464 30 1 HIEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](OC(C)=O)[C@H]2O 2356682090 MUFPONHNLINTSX-PQTKOMDGSA-N 402.531 4.116 30 1 HIEF C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)c(F)c1 13587308 VBWJKVQHSONPKM-OAHLLOKOSA-N 405.473 4.348 30 1 HIEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)no1)NO 28701782 CRODAXJPUJISAJ-QGZVFWFLSA-N 401.463 4.165 30 1 HIEF Cc1ccccc1-c1ccc2oc(=O)c3[nH]c(=O)n(-c4ccc(CC#N)cc4)c3c2c1 210257293 NIDJAHBHRAAAQP-UHFFFAOYSA-N 407.429 4.467 30 1 HIEF C=C1CCNC[C@@H]1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1 299868945 STWDLMHONRHMTF-FQEVSTJZSA-N 419.435 4.262 30 1 HIEF Cc1ccccc1-c1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880344 JPJDEXSOPPMXDT-UHFFFAOYSA-N 410.304 4.469 30 1 HIEF C=C1[C@H](OC(C)=O)[C@@]23C[C@H](OC(C)=O)[C@@H]4C(C)(C)CCC[C@@]4(C)C2=CC(=O)[C@@H]1C3 2356680080 STKAPMLMWWTKPK-BLHQQESRSA-N 400.515 4.158 30 1 HIEF O=C(O)[C@H]1SC(c2ccc(-c3ccc4ccccc4c3)cc2)=NN1C(=O)CCS 27517515 GXUYIRHOLNYOGG-OAQYLSRUSA-N 422.531 4.474 30 1 HIEF C=CCOC(=O)N[C@@H](/C(C(=O)OC)=C(/C)NCc1ccccc1)c1ccc(C)cc1 96900348 QVOZVGIFQGHYNV-FWAWJCHQSA-N 408.498 4.185 30 1 HIEF COC(=O)C(C)(C)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879458 DXXBCKAWSYICKS-UHFFFAOYSA-N 418.320 4.154 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(Cl)n1 587917284 GAWIGTYQWLHYRC-UHFFFAOYSA-N 404.034 4.401 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]4C3=CC(=O)C[C@H]12 2356431215 HFMODWQJWPKJOG-YPBFRANRSA-N 424.493 4.323 30 1 HIEF COc1ccc2c(-c3cc(Br)c(OC)c(OC)c3)c(C#N)c(=O)oc2c1 34296720 HIUGBDQVCDGUIB-UHFFFAOYSA-N 416.227 4.120 30 1 HIEF CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N\CCc1c[nH]c2ccccc12 36379139 XPRFRIYLXUZPCK-QHCPKHFHSA-N 416.525 4.180 30 1 HIEF COc1cc(Nc2cncc(Oc3ccc(/C(C)=N/O)cc3)n2)cc(OC)c1OC 40412603 HVYNNRLFJUYQQR-DHRITJCHSA-N 410.430 4.237 30 1 HIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(O[C@H]3CCN(C)C3)c2)c1 82061797 GRCMRXFDQWNPID-BJKOFHAPSA-N 405.542 4.206 30 1 HIEF CCC#CCOC(=O)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082725 LANMMNPDSKWBNX-NRFANRHFSA-N 404.466 4.206 30 1 HIEF CC(=O)NCc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 221208024 HGFMBHGLOFDLTL-BUHFOSPRSA-N 420.472 4.064 30 1 HIEF CCCCOc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878280 VWSDLEGNPARKEM-UHFFFAOYSA-N 420.340 4.047 30 1 HIEF CCOc1c(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880532 PUTSWAWNTAKXEO-UHFFFAOYSA-N 411.716 4.338 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)N2CCCCC2)ccc1C 587919713 UARLWLQYHDHWHB-UHFFFAOYSA-N 403.931 4.231 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C(=O)[C@H]3O[C@]321 1772657788 HTQBZEJHGNVAIE-MTXHUXBZSA-N 422.521 4.267 30 1 HIEF C=CCc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4 1857563975 QGDNIOYCMGCKJY-UHFFFAOYSA-N 400.454 4.464 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)Nc1ccc(F)cc1F)=CCC[C@@]1(C)O[C@H]21 1857641622 PQFLVKARQSOXNT-FTFYGEEPSA-N 419.424 4.269 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)[C@H](C)C1=O 2356506505 LUSZELLFBWUVBI-QKNQBKEWSA-N 406.563 4.467 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 2356721950 UDHOXNJMTJQGIO-DJJJIMSYSA-N 416.470 4.207 30 1 HIEF C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)c(F)c1 13587309 VBWJKVQHSONPKM-HNNXBMFYSA-N 405.473 4.348 30 1 HIEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)Nc3ccccc3)CC2)cc1 72103838 VIMAOKVQNAQFCM-XMMPIXPASA-N 411.509 4.329 30 1 HIEF COc1ccc(C(=O)Nc2ccccc2CC#N)cc1C(=O)Nc1ccccc1CC#N 95579012 ICXZKLAQLAHHRZ-UHFFFAOYSA-N 424.460 4.332 30 1 HIEF Cc1nccn1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884946 SGFVLTGHTCMTPF-UHFFFAOYSA-N 412.320 4.257 30 1 HIEF O=C(N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 1857556830 FVWBWBSCYLNPGK-IBGZPJMESA-N 406.404 4.014 30 1 HIEF C=C[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C 2356510370 WXTHAAVSUMEJKC-MTOKTILDSA-N 414.542 4.404 30 1 HIEF Cc1csc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)n1 29416592 CYCGBZQPDZPQTF-UHFFFAOYSA-N 400.463 4.148 30 1 HIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1 40429060 RWYYGSJNTKTYRY-RUDMXATFSA-N 416.271 4.447 30 1 HIEF C=CCN(C)c1nc(NCc2ccccc2OCC)nc(Oc2ccc(OC)cc2)n1 82066375 VZEYSRMXWNFAHI-UHFFFAOYSA-N 421.501 4.306 30 1 HIEF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(CC2CCCCC2)CC1 222095634 WIUWGACLOPPMKS-UHFFFAOYSA-N 420.561 4.011 30 1 HIEF COc1ccc(C(=O)/C=C/c2cc(OC)c(Br)c(OC)c2)cc1OC 299866814 PLTVVAOTLKKZGQ-FNORWQNLSA-N 407.260 4.380 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)ccc(C#N)c2N(C)C)N1 587717596 GGJJRDUSNIUCOO-YPMLDQLKSA-N 406.274 4.289 30 1 HIEF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC#N 587732340 LHFJLCWWJWHROI-WLRWDXFRSA-N 405.267 4.123 30 1 HIEF Cc1nc(-c2ccc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587876417 FCRDQCSNYKGFQN-UHFFFAOYSA-N 414.292 4.257 30 1 HIEF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\CCc1c(C)[nH]c2ccccc12 8690685 IGZHEYIPQMWXAG-QRVIBDJDSA-N 403.442 4.246 30 1 HIEF aggregator CC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(C(C)C)nn1C 103278872 VBHWJAQJOKCKFR-UHFFFAOYSA-N 416.481 4.396 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CC2CCCCC2)c1 587885923 XATQITRKHPGUDH-UHFFFAOYSA-N 404.341 4.481 30 1 HIEF CC(C)CCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 2356498496 XHUCVXPLRGMGKS-JIMJEQGWSA-N 420.634 4.352 30 1 HIEF O=C[C@@H]1[C@@H]2CCN3CCCCC=CCC[C@@]4(O[C@@H]14)[C@H]1NCCCCC=CCC[C@]21C3 2356630525 UCGVBSMQUITHFU-UXUCURBISA-N 412.618 4.260 30 1 HIEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccccc3F)CC2)cc1 72185982 PGEQRPZPAMEYLE-XMMPIXPASA-N 414.484 4.076 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573670 UFYXWBRJUVTGOJ-WIRXAFICSA-N 401.418 4.452 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc3c2OCCO3)N1 587732755 MOEVSVZHRXPQGH-FKIZINRSSA-N 417.278 4.051 30 1 HIEF CNc1cc(CN(C)Cc2cc(C#Cc3cc(Cl)ccc3OC)cs2)ccn1 587918933 NTSRHDPXCLKCDJ-UHFFFAOYSA-N 411.958 4.879 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(C)cc1)=CCC[C@@]1(C)O[C@@H]21 1857603130 YAPZGYSCDJZAGD-ZSDLIPMLSA-N 408.494 4.307 30 1 HIEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C/C=N/OCCCCN)CC[C@]12O 13864723 YNSPHTBZQCLQTP-CTIKCQNZSA-N 420.638 4.253 30 1 HIEF CCOC(=O)c1sc2nc(C)n(C/C(O)=N/c3ccc(C)cc3C)c(=O)c2c1C 34858305 QMKNREJMDZKRGF-UHFFFAOYSA-N 413.499 4.157 30 1 HIEF N#CC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576961 QHSHUWNSIHCLLB-KNQAVFIVSA-N 402.362 4.071 30 1 HIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587881396 WVJSLIIQQIKZOR-UHFFFAOYSA-N 407.253 4.011 30 1 HIEF CC1(C)CN(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1=O 587881965 HSIHQWKIOZBKMZ-UHFFFAOYSA-N 415.320 4.077 30 1 HIEF COc1cc(OC(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892122 KZQUQYBCSQIQLL-UHFFFAOYSA-N 414.235 4.314 30 1 HIEF CC1(C)O[C@]23[C@H]4C#CCc5cc(O)ccc5C[C@@H]5CCC[C@@H]2[C@H]5CC[C@@H]3C[C@@H]1[C@@H]4N 2356624801 PKKFLCOHQVSTSB-YFHQLNBBSA-N 405.582 4.448 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C=O)Cc1cc(C(=O)OC)c(O)c(OC)c1O 2356789986 DZEFMOSHABHQAP-DIZBOEJNSA-N 416.514 4.413 30 1 HIEF O=C1C=C/C(=C2\C(c3cscn3)=C(C(F)(F)F)NN2c2ccccc2)C(O)=C1 104018912 OCBKDIBLHANVKT-LGMDPLHJSA-N 403.385 4.276 30 3 HIEF Cc1cc(CNCCCC[C@@H](Oc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F 71316287 CEPLZQUXHOBLJG-HXUWFJFHSA-N 406.473 4.103 30 1 HIEF COc1cccc(-n2c(N/N=C\c3ccccc3Cl)nc3ccccc3c2=O)c1 103272788 AABQHQYXIOGYRM-OYKKKHCWSA-N 404.857 4.494 30 1 HIEF CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O 504815411 LGKXYJINYDGGMN-DQIAKBPPSA-N 416.514 4.076 30 1 HIEF biogenic C=CCNc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587611701 JJCQJYPMRAWPRS-JTSKRJEESA-N 408.479 4.632 30 1 HIEF Cc1ccc2c(N)c(C#N)cnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889419 VVSCIJPCYUUYMK-UHFFFAOYSA-N 423.303 4.014 30 1 HIEF COc1cc(C[C@H](O)c2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])cc1OC 653707157 KWUGJHZGSDKKSM-NRFANRHFSA-N 404.422 4.427 30 1 HIEF Cn1c([C@H]2NCC(C)(C)c3cc4c(cc32)OCO4)ccc1[C@H](C#N)c1ccccc1C#N 963390475 KAXXDCUUDJBJFF-CLOONOSVSA-N 424.504 4.251 30 1 HIEF CCCCCC#C[C@@]1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2cnn[nH]2)C(=O)N1 1772629825 OITKYVMCXWKTFO-NRFANRHFSA-N 416.447 4.429 30 1 HIEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccccc1 1911578219 BQRFDWGYHFUAPW-SANMLTNESA-N 421.476 4.403 30 1 HIEF CCCCCCCC=CC#CC#CCCCC(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)O 2356835257 KQBRMQHRZUFYTB-UXHICEINSA-N 404.503 4.028 30 1 HIEF C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2ccc(-n3cncn3)cc2)CC(C)(C)C1 72102028 ASCSQEMAHOEQLP-SJORKVTESA-N 420.517 4.395 30 1 HIEF COc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@@H]5CC(=O)O)no2)cc1C#N 84668449 LDEKSMXKZZRBGS-GFCCVEGCSA-N 414.421 4.270 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1c(F)ccc(F)c1F 473201197 WSHMNPJTCRCULL-UHFFFAOYSA-N 423.347 4.103 30 1 HIEF COC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587885336 FKUCETVAQPDHMU-UHFFFAOYSA-N 416.260 4.237 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@@]2(NCCc3c2sc(C)c3C)[C@H](C(C)(C)C)C1=O 963009378 LPJFFPQECDMBPJ-MBSDFSHPSA-N 403.588 4.467 30 1 HIEF C=C[C@@]1(C)CC[C@]2(O)[C@@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)CC(=O)OC)C1 5812144 XDJJITKEIQBIQA-ASHRYJKQSA-N 406.563 4.423 30 1 HIEF CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(c3ccncc3)C2=O)cc1 35968648 IRYPPICIQPYQGY-YSRPOPIVSA-N 410.518 4.189 30 1 HIEF in-vitro C#Cc1cc(Oc2cnc(N)nc2NC(=O)c2ccccc2)c(C(C)C)cc1OC 202441181 CRKFOMXHRNHENT-UHFFFAOYSA-N 402.454 4.217 30 1 HIEF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OCC#N)c1 587732104 KWQFFOSRVFESFE-JEOXALJRSA-N 405.267 4.123 30 1 HIEF CCc1nc2cc(OC)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587889899 FEFUHEBYHUQQND-UHFFFAOYSA-N 417.292 4.416 30 1 HIEF C=C(NNc1ccccc1)[C@@H]1C(=O)OC(C)=C[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963117647 XMQNRVUYYUOVDD-LFAGZIFBSA-N 419.500 4.249 30 1 HIEF O=C1C(=C2C[C@@]3(NCCc4c(C(=O)O)cccc43)c3ccccc32)C(=O)c2ccccc21 963122472 NJYPPOREBMNFKB-HHHXNRCGSA-N 421.452 4.011 30 1 HIEF C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@@H]1C5 36221183 BBXYTWYGJXPWTP-JSKMBAMBSA-N 415.489 4.004 30 1 HIEF N#Cc1ccc(N2CCN(c3ncc(Cc4ccccc4)c4ccccc34)CC2)nc1 40431391 SACCJQYKNINQME-UHFFFAOYSA-N 405.505 4.419 30 1 HIEF CCCOc1cccc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1 71330034 DJNRKTUBAIUYNC-UHFFFAOYSA-N 419.525 4.098 30 1 HIEF C=C1CCC[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O 140641373 DKHABSBAEDTEGU-VDLPQLTJSA-N 404.547 4.484 30 1 HIEF CCOc1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473201054 QWDOYSYQBKQVCZ-UHFFFAOYSA-N 413.430 4.084 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)Oc2ccc(Cl)cc2)N1 587692972 CUXADLWBXGWUJW-LOTHZSBOSA-N 412.686 4.463 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2c1CCC2=O 587889374 YTHIUOLKAIDKRH-UHFFFAOYSA-N 406.696 4.486 30 1 HIEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587890193 UVGJJBOSYOMDLK-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(C(F)(F)F)c1F 587892172 ASZXNVHXTZPZRF-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C[C@@H]2C(C)=CC(=O)[C@H](C(C)C)[C@H]2C=C(C)[C@@]2(O)C=C[C@@]1(C)O2 2356475979 XGCVFFUGHHOOJA-NWEQUVQTSA-N 414.542 4.282 30 1 HIEF CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(C(F)(F)F)cc1 40391895 RRUBUDIJDLJUAA-BMLZXRGUSA-N 405.376 4.278 30 1 HIEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1 72100808 RPYPXERDXVYEPV-DEOSSOPVSA-N 414.484 4.076 30 1 HIEF COc1ccc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@@H]3CC(=O)O)no2)cc1C#N 84671363 OATUWSDSRIXNTA-CYBMUJFWSA-N 414.421 4.201 30 1 HIEF CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(C)=O)cc2)C1=O 138229040 UTBSCDDIEJFSBR-UHFFFAOYSA-N 412.507 4.319 30 1 HIEF N#Cc1cc2nc(-c3cncc(I)c3)[nH]c2cc1C(F)(F)F 587184625 JWHXJOCJZAJSQM-UHFFFAOYSA-N 414.128 4.120 30 1 HIEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1N 587880712 ZEXPJQRLQVWOQS-UHFFFAOYSA-N 420.296 4.318 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C(=O)[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356429415 TXPREAFLNSTBRC-ORXRMIETSA-N 424.537 4.106 30 1 HIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccc(Cl)nc4)o3)CC2)c1 73280601 RIYOKAANADVZTO-UHFFFAOYSA-N 419.912 4.206 30 1 HIEF Cc1ccc(COc2n[nH]c(=S)n2/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1 103281889 KWKOBYJOQANPMR-FOKLQQMPSA-N 408.462 4.240 30 1 HIEF COc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587735243 VBELYVZPSPJBML-ODXCJYRJSA-N 419.294 4.297 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CN1CCCC1 587879166 LKHHQCSAATUSOC-UHFFFAOYSA-N 401.337 4.300 30 1 HIEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894495 MHBYREABTFHDIF-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc(F)cc3)cc2)c1 100093867 HYMISPLWZXXUHZ-UBRQYEGLSA-N 412.468 4.336 30 1 HIEF C[C@@H](C(=O)ON)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21 103182346 JHOCVWLTLCLLAC-ZETCQYMHSA-N 418.734 4.013 30 1 HIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104072471 WWUBNJNZERGMBI-PAYQVUOSSA-N 415.486 4.474 30 1 HIEF CN(C)c1c(C#N)ccc(F)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552500 AFUKKWQZTLUHBA-WMZHIEFXSA-N 404.397 4.172 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2cnc(Cl)s2)c2ccc(Cl)cc12 1857557075 VBZDPSFRHPHJBL-GDBMZVCRSA-N 409.294 4.216 30 1 HIEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc12 28476447 WKZSKITYNWYHBJ-UHFFFAOYSA-N 412.438 4.361 30 1 HIEF C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)nc2)[C@H]1c1ccc(C(F)(F)F)cc1 71329489 IHGQUZKPRLYSPA-QGZVFWFLSA-N 402.372 4.173 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](C=O)(Cc1cccc(Br)c1)CC2=O 587458265 QMRMBYGRMOUJEC-FQEVSTJZSA-N 403.272 4.253 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ccncn2)c1 587881878 FPSDRAFIMHQKGB-UHFFFAOYSA-N 412.276 4.286 30 1 HIEF CCOC(=O)c1sc(N/N=C(\C)c2cc3cc(Cl)ccc3oc2=O)nc1C 1857561759 FPVYMVYVKQOXGI-ZVBGSRNCSA-N 405.863 4.224 30 1 HIEF C[C@@H](NC(=O)c1ccccc1)c1nn(-c2ccc(C#N)cc2)c2c1C(=O)CC(C)(C)C2 1857577073 OBGJZPCZPVBJQB-MRXNPFEDSA-N 412.493 4.390 30 1 HIEF O=C(/C=C/c1ccc(CN(CCCc2ccccc2)Cc2cccnc2)cc1)NO 13528214 BENRTRVVKJWFSQ-CCEZHUSRSA-N 401.510 4.235 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccccc2Cl)ccc1-c1csc2ccccc12 29040153 YUOXOPGQBJTKJS-UHFFFAOYSA-N 408.914 4.490 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCN3CCCCC3)cc2)cc1 113411566 DAAXZFBAYDJFJB-NRFANRHFSA-N 404.554 4.018 30 1 HIEF C#CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587597938 WUFSXSNTMJPHNX-QPPBQGQZSA-N 402.402 4.116 30 1 HIEF Cc1cc(N2CCCC2=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878890 XYWSFEACTWZVIA-UHFFFAOYSA-N 415.320 4.139 30 1 HIEF Cc1cc(N2CCCC2)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887285 ISBMYDOHCXNFLR-UHFFFAOYSA-N 402.325 4.007 30 1 HIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cn2)c2ccc(Cl)cc12 1857560732 RGHKWMVTDDSXCB-MJGOQNOKSA-N 403.265 4.154 30 1 HIEF N#C/N=C(/Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1 96934882 YUULBEIITYDKHG-UHFFFAOYSA-N 407.356 4.119 30 1 HIEF CC1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1 587887327 KHEDUXKTUOJILY-UHFFFAOYSA-N 416.352 4.335 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(Cl)cc1C(=O)O 587892438 RYMPZAFFKCHZAS-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(OCC2(C(=O)O)CCOCC2)c1 587905129 MHBMHTLQOPJMQD-UHFFFAOYSA-N 400.858 4.009 30 1 HIEF C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)ccc2O1 104007412 CDTSEVVXCHBJCF-OINCTXQFSA-N 421.474 4.286 30 3 HIEF C=C1CCC[C@]23OC4=C(C[C@]2(C)[C@H](C)CC[C@]13C)C(=O)O[C@@]4(CC(=O)OC)OC 14954221 IFHCIGWAGHBGMM-ZSNNFYQVSA-N 404.503 4.045 30 1 HIEF biogenic CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26393848 ZQMYUEJYYSQCSA-GBEYLHAMSA-N 414.590 4.029 30 1 HIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCOCCOCC[18F])cc2)cc1 101861426 PUINRWMEYLMCBK-LWWXIMAASA-N 400.481 4.030 30 1 HIEF C/C(=C\[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21)NCC#N 587756668 RYVFEQSRRYXURT-ANWILWMDSA-N 414.322 4.383 30 1 HIEF C#CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587789249 BTJVNASRQGWWFD-YUNKPMOVSA-N 404.279 4.232 30 1 HIEF O=C(Nc1nccs1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857632898 YIFPNDQTOLYZTR-UHFFFAOYSA-N 423.881 4.015 30 1 HIEF CCCCCCCCCCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 43706630 FHTSPPCGIRLNHO-UHFFFAOYSA-N 400.567 4.500 30 1 HIEF Cc1ccc(N2CCc3ncnc(NCc4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1 148611809 NMFJPJCALUOMRM-UHFFFAOYSA-N 424.430 4.245 30 1 HIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)c2cc(C#N)ccc21 199089481 XKZVEPQBIDYQBE-QQPHFMLLSA-N 421.544 4.414 30 1 HIEF C=C1CC[C@@H]2CCC3=C(C(=O)[C@@H](/C(C)=C/[C@@H](OC(C)=O)C1)[C@H]3OC(C)=O)C2(C)C 238756536 YICUPWCFXISWNS-RSCJFQSYSA-N 400.515 4.468 30 1 HIEF N#Cc1cccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12 587006494 OPMACIIWJRTFHK-UHFFFAOYSA-N 405.255 4.074 30 1 HIEF CN1c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2NCC1(C)C 587884298 ITVKLYBBKFKCQU-UHFFFAOYSA-N 416.352 4.344 30 1 HIEF CO[C@]1(N)Oc2ccc3ccccc3c2[C@H](c2ccccc2)[C@]1(Br)C#N 1857620650 YBLRFLXNHGRSQY-HBMCJLEFSA-N 409.283 4.280 30 1 HIEF CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)[C@@H](O)[C@@H](C(C)(C)O)O3)c1O 2356691438 JNJNAVYFPDNHIC-RPWUZVMVSA-N 424.493 4.068 30 1 HIEF CC(C)/N=C(/N)c1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N\C(C)C)cc3c12 28472839 MFHKQMYKLCLBOK-UHFFFAOYSA-N 419.554 4.123 30 1 HIEF C=C1CC(C(=O)n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)C1 587670307 UTAPKPDMRUZACE-UHFFFAOYSA-N 404.466 4.467 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CO[C@@H]2CCOC2)c1 587882299 TUROSIFRBXEMHD-HXUWFJFHSA-N 418.320 4.009 30 1 HIEF N#CC[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926915 OEQHHNDYZKNMKD-LADGPHEKSA-N 418.424 4.080 30 1 HIEF CCCN1[C@H](C)Cc2ccccc2[C@]12C(C)=C1C(=CO[C@H](C)[C@H]1C)C(=O)[C@H]2C(=O)O 963243926 UHXDIWVWKNRJOW-SHWBDIGQSA-N 409.526 4.077 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(O)C=C[C@@](C)(O3)[C@H](OC(=O)CC(C)C)C[C@H]12 2356382473 BOBDCOGZWNIMCU-ROGZFDAASA-N 416.558 4.362 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(O)c3)c2)cc1 28564596 QIRNCTMNXYLSQM-YRNVUSSQSA-N 409.463 4.103 30 1 HIEF COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O 113805385 SBDSRXRKPFBZKC-HXUWFJFHSA-N 404.470 4.142 30 1 HIEF N#Cc1c(N[C@H]2CC[C@H](N)CC2)cc(Nc2nc3ccccc3s2)n2nccc12 253685578 YYTZQVRCJDKNTB-HDJSIYSDSA-N 403.515 4.241 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1 587879724 GQAMGTFDDJUUJO-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2C)c1Cl 1857652855 VQBODSDONZRFOL-SSDVNMTOSA-N 401.898 4.329 30 1 HIEF N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 15539162 GXJHWTYEPVQVBY-UHFFFAOYSA-N 411.870 4.265 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1 169708538 GJVWSAKHBXGRHV-VZTJNBFISA-N 416.500 4.480 30 1 HIEF C[C@@H]1C(=O)C2=C(O[C@@H]1C)C1=C(OC(C)(C)C=C1)[C@H]1C(c3ccccc3)=CC(=O)O[C@@H]21 238761272 AURANRRSUJGVOJ-BGJGWITESA-N 404.462 4.122 30 1 HIEF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2c(O)cccc2C1=O 587834015 QGEKKBSTXQQZDS-BIBXISHDSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2c(c1)C(=O)CC2 587886719 WAYZZSIVDCSHGF-UHFFFAOYSA-N 406.696 4.486 30 1 HIEF C=CCOC(=O)N1CCN(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CC1 587908326 ZCDDZDJVRLIJSS-UHFFFAOYSA-N 410.901 4.193 30 1 HIEF CC(C)CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H](O)C#CC#CCO 2356803718 XIXVRAUWGTZFDK-CCDWMCETSA-N 408.623 4.186 30 1 HIEF CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@H](C(=O)OCc1ccccc1)C2 61942750 XZKWWBNCOGTCBS-HXUWFJFHSA-N 403.478 4.426 30 3 HIEF CCOC(=O)C1=C(C)N[C@H](Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 103096372 MXAKGTDLCCWGDZ-QGZVFWFLSA-N 420.431 4.033 30 1 HIEF CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1C#N 587559450 XMKAAANWRLPXJB-WMZHIEFXSA-N 404.397 4.172 30 1 HIEF CC1=CC(=O)C(Br)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587680398 IUFMYUAQKNJICC-JDNHERCYSA-N 415.100 4.126 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)Oc2cccc(Cl)c2)N1 587698812 JQKVZRWQJMSMAH-LOTHZSBOSA-N 412.686 4.463 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCCCCC2OCCO2)c1 587903828 QPCWALQNDCZDLN-UHFFFAOYSA-N 414.885 4.483 30 1 HIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)SCCNC(C)=O)[C@@H]1C[C@H]3O 2356503810 TYSIZTKCMZPPFU-BYKUIFLTSA-N 419.631 4.322 30 1 HIEF C=CCc1cc(CCC(=O)OCCCCCC)ccc1C#C[C@]1(O)CN2CCC1CC2 3809411 UEPKMXPNPMQQNU-MHZLTWQESA-N 423.597 4.279 30 1 HIEF COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccco1 33643096 CEFFPPKYDGVONT-JJFYIABZSA-N 414.801 4.305 30 1 HIEF N#Cc1cc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c2cc1C(F)(F)F 586998138 XUWFLNJCEORNDR-CYBMUJFWSA-N 409.209 4.458 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587790610 ITEYROBOWKCWTG-WVDJIFEKSA-N 418.310 4.427 30 1 HIEF COC1=CC(=O)[C@@]2(C=C1C(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587814483 ZVTDXLJDZFMUHK-BIBXISHDSA-N 408.311 4.403 30 1 HIEF Cc1cnc(OCC(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881627 UIAVDFGKLRSHTE-UHFFFAOYSA-N 405.325 4.442 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]c(C(=O)O)cc2c1 587888763 NJBKCHMTHZYPKA-UHFFFAOYSA-N 415.276 4.192 30 1 HIEF CC#CC[C@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(NC(C)(C)C)nc34)[nH]c21 1772580927 UTNCOKVXILEJCJ-HNNXBMFYSA-N 401.514 4.384 30 1 HIEF COc1cc([C@H](NCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)ccc1O 1772653671 MCGDPEYCNBSPKZ-QFIPXVFZSA-N 415.445 4.123 30 1 HIEF C#CCOc1ccc2nc(/C=C/c3ccc(C#N)cc3)n(Cc3ccccc3)c(=O)c2c1 1857617362 JRASLRWJVLRXSG-NTCAYCPXSA-N 417.468 4.499 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)C)[C@@H](C)C1=O 2356641670 YHFPMZZFCMHQCT-NXLVEIQXSA-N 406.563 4.467 30 1 HIEF CCO/N=C1/C=N[C@H](C(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28967295 DRMSXQKPQVSJJN-IDFPFIHXSA-N 411.346 4.222 30 1 HIEF C=C1CCC[C@H]2[C@@](C)(C/C=C3/[C@H](O)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@@H](C)CC[C@@]12C 29398151 ROPFPQOXIPMNES-BWUXRLINSA-N 420.546 4.271 30 1 HIEF CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC)c(F)c2)C1=O 80775990 HCSRRLBVYHBUMS-UHFFFAOYSA-N 418.486 4.264 30 1 HIEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)c1cccc(F)c1 95668579 JWQPNIZWRPFNRA-RJGXRXQPSA-N 404.416 4.124 30 1 HIEF COc1ccc(CSc2nc([C@H](C#N)c3ccc(F)cc3F)c(C)c(=O)[nH]2)cc1 103299891 GYFXDIYPAIUAJS-QGZVFWFLSA-N 413.449 4.313 30 1 HIEF Brc1nccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586909169 FMWIZINPPFYJNT-KRWDZBQOSA-N 406.324 4.370 30 1 HIEF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587233654 VIFCPFVRBGRQBZ-AAEUAGOBSA-N 405.296 4.358 30 1 HIEF N#Cc1cc2c(nc1S)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609754 AAYBHGDJSLRVAN-AUSIDOKSSA-N 416.458 4.141 30 1 HIEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587792609 PNUGPYYROCTTLX-CFMSYZGJSA-N 418.310 4.427 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C2(C(=O)O)CCC2)c1 587882294 STKNUBQMTLJXBX-UHFFFAOYSA-N 416.304 4.210 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)o1 587912517 QWFVYUVAWZNESC-UHFFFAOYSA-N 409.825 4.221 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn(CCC(=O)O)c1C1CC1 587914331 BBHPJKCEHXTCIY-UHFFFAOYSA-N 412.795 4.316 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1I 587917162 CKUZCBGFZPAHQJ-UHFFFAOYSA-N 413.598 4.261 30 1 HIEF Cc1c(/C=N/Nc2ccnc3cc(Cl)ccc23)[n+](=O)c2cc(Cl)ccc2n1O 1857628265 XYKGPVSBUAPXQZ-AUEPDCJTSA-N 415.260 4.403 30 1 HIEF CCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OCCO)CN(C)[C@@H]1C2 43693318 GNCCTFUVUQSYFH-IEIRFRATSA-N 412.574 4.107 30 1 HIEF CC1(C)CC(=O)C(=CNc2ncccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1 102951247 YGTGBEGYPKQUJU-BRJLIKDPSA-N 409.486 4.239 30 1 HIEF Cc1coc2c1[C@@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)[C@@H](OC(=O)C(C)C)C[C@H]3O[C@]31C2 238735405 OSBYZKOKCKZLSL-CBEPGUKWSA-N 404.503 4.136 30 1 HIEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C[C@H]3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]23CC[C@H]1C 299837554 RHYHDEDFIAUJNN-CCMNGQEJSA-N 418.530 4.335 30 1 HIEF N#Cc1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2c1 587120079 PZXMVDIVRLZKTP-UHFFFAOYSA-N 424.224 4.339 30 1 HIEF CC(C)(C)OC(=O)N1CC[C@@H]([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587518007 YRFGAMFQMUZWBF-OSPHWJPCSA-N 410.514 4.440 30 1 HIEF N#CCCCC[C@]1(c2ccccc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228045 HVZYULBKLNQRQW-ISKFKSNPSA-N 403.457 4.300 30 1 HIEF Cc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)cc2cc(C#N)ccc12 1772619652 XZUICUJGMQEYTJ-UHFFFAOYSA-N 413.433 4.154 30 1 HIEF Cc1ccc2c(c1)-c1c(C#N)c(N)nc(-c3ccc(Cl)cc3)c1CCS2(=O)=O 31895438 ICFPVRKMJQKYNY-UHFFFAOYSA-N 409.898 4.161 30 1 HIEF N#CCCN(CCC#N)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(F)cc1 82139542 AEPYVXMSOKIHJA-UHFFFAOYSA-N 420.492 4.297 30 1 HIEF COc1c(C)c([C@]2(C)O[C@H]2/C(C)=C/C(C)=C/[C@@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)oc(=O)c1C 238753615 JSVLNARHSWZARV-SYFRPNGOSA-N 416.514 4.107 30 1 HIEF C=CCc1cccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c12 587185537 LADMWKHAXSRXEX-OAHLLOKOSA-N 403.267 4.139 30 1 HIEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#Cc2cncnc2)cc1 587588566 TUTXWFUJGNPDBA-ZEQKJWHPSA-N 420.424 4.285 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Br)c1O 587877874 VIWSQPAHMZHWPB-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc(CNC(=O)OC(C)(C)C)c(OC)c1 587909560 UPSKKFHBWMIGMO-UHFFFAOYSA-N 402.878 4.177 30 1 HIEF C[C@@]1(CC#N)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963034270 YVRCGVJBYPPDST-XMSQKQJNSA-N 407.857 4.102 30 1 HIEF CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2CC(C)C 1857657002 PTGOTPQKWVPYRY-LBPRGKRZSA-N 400.471 4.281 30 1 HIEF O=S(=O)(OC(F)(F)F)c1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1 26834190 DVURNVJWVBQNOB-GOSISDBHSA-N 413.461 4.334 30 1 HIEF N#Cc1nc(NCc2cccc(-c3ccc(Cl)cc3)c2)c2ncn(CCCO)c2n1 40957724 OOFYLAAQDHCYFX-UHFFFAOYSA-N 418.888 4.013 30 1 HIEF COC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1 45349743 FKSOCJRHXHEXDT-INIZCTEOSA-N 405.832 4.337 30 1 HIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc(F)cc3)cc2)c1 100101755 HYMISPLWZXXUHZ-BKFWDETESA-N 412.468 4.336 30 1 HIEF COc1cc([C@H]2/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)c3cccn32)ccc1O 653918522 NOOLFHUGTFEHAD-VROYLXGSSA-N 421.449 4.097 30 1 HIEF C=CCc1ccc2c(c1)[C@@]1(CC=C)[C@H](CC[C@@]3(O)c4cc(CC=C)ccc4O[C@]13O)O2 2356766730 YINXKCXACBGYQO-GWMMUDDPSA-N 416.517 4.481 30 1 HIEF Cc1ccc(/C(=N/O)N2CCCN(C)CC2)c(Oc2cc(Cl)ccc2Cl)n1 72102933 MLDBGFZHHWVJBK-NKFKGCMQSA-N 409.317 4.262 30 1 HIEF N#Cc1c(N)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1 84730383 HYGICHQQWFJQBO-UHFFFAOYSA-N 408.509 4.151 30 1 HIEF C=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238750949 QCBUUVXVOJBBEL-XCOCJMINSA-N 400.515 4.180 30 1 HIEF CCOC(=O)CCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879646 YEKFAKQPSLYLPT-UHFFFAOYSA-N 418.320 4.200 30 1 HIEF CCNc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587893015 JXZFFMMXDIYYFU-UHFFFAOYSA-N 424.259 4.183 30 1 HIEF CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)c2cccc(F)c2CCN1[C@H]1CCSC1 962722989 ZKLYYYFVLZHORY-NSXLHWASSA-N 424.541 4.255 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055587 DOVHGQYQZWHOKF-WMZOPIPTSA-N 406.244 4.254 30 1 HIEF CCC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27214302 FUGVPVYKBGWZMC-FZUGNIFCSA-N 406.611 4.317 30 1 HIEF CC/N=c1\c(/N=C(\O)c2cc(Br)ccc2OC)c(O)oc2ccccc12 103667625 BKMPVJIBIJBYKS-PGMHBOJBSA-N 417.259 4.466 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc2ccn(S(=O)(=O)c3ccccc3)c2c1 587919355 LJQOUFBRBNMHEL-UHFFFAOYSA-N 422.893 4.335 30 1 HIEF COc1ccc(Cl)c2c1CCN[C@]2(C)c1ccc(B2O[C@H](C)CC(C)(C)O2)cc1 963257425 KBGOKDRCNOGDAY-IQMFZBJNSA-N 413.754 4.057 30 1 HIEF O=C1C=CC2(C=C1)OC[C@@H](Cc1cccc(Br)c1)C(=O)N2c1ccccc1 1857609483 VARRMJXJNBIIQP-QGZVFWFLSA-N 424.294 4.063 30 1 HIEF Cc1nc(O)c(C(=O)C=Cc2ccc(I)cc2)c2c1CCCC2 1857622925 RWJYBVMMEKRAMB-UHFFFAOYSA-N 419.262 4.475 30 1 HIEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)c1cccc2ccccc12 13472960 XDZFLVUHADAPKO-UNMCSNQZSA-N 418.518 4.147 30 1 HIEF CCCCC#C[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 195335006 KDVYPFHVMGVZMR-MIAYPKIGSA-N 412.570 4.466 30 1 HIEF CCCCCCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 253635496 QTJRUOTYSFDBGG-CLAROIROSA-N 403.673 4.255 30 1 HIEF N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1 299819620 AUJGKERKPDPUIE-UHFFFAOYSA-N 423.885 4.138 30 1 HIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1 473113402 GYUDLCXYAAKIMF-UHFFFAOYSA-N 415.478 4.360 30 1 HIEF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccc(C#N)cc2)n1 587579654 FEPHMCCKOPEQLC-OFVILXPXSA-N 423.428 4.367 30 1 HIEF COC(=O)[C@@H]1CCCN(Cc2cc(C#Cc3cc(Cl)ccc3OC)cs2)C1 587919253 WIKPWFRELINJBS-QGZVFWFLSA-N 403.931 4.195 30 1 HIEF C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 14780833 RQNQKHOOFUCYRD-CTNGQTDRSA-N 424.493 4.498 30 1 HIEF biogenic COC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 28093010 PYLHIEWFFQYPSV-KRWDZBQOSA-N 405.454 4.054 30 1 HIEF CC[C@@H](C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(C)=O 28107358 YYLNKTJSYRKEGB-NRFANRHFSA-N 403.482 4.224 30 1 HIEF COC(=O)C[C@@H](c1ccc(C#N)cc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159742 KOLKOMBMURXIPR-GMAHTHKFSA-N 407.514 4.029 30 1 HIEF CC(C)C[C@@H](NC(=O)/C(=C/c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C#N 87723226 QJBXJTZHTYRHGA-SWTQDQFRSA-N 415.537 4.273 30 1 HIEF Cn1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1 169354022 KJJMEHVNOCXOAR-UHFFFAOYSA-N 422.492 4.079 30 1 HIEF CC(C)(C)c1ccc(OC/C(=N\NC(N)=S)c2ccc(Br)cc2)cc1 473113058 HKZUZEYHEHTVQW-OQKWZONESA-N 420.376 4.363 30 1 HIEF N#Cc1nc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2nc1C#N 587082906 WRZXRVVPVVHYRV-UHFFFAOYSA-N 423.823 4.337 30 1 HIEF Cc1cnc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)s1 1772626388 UXNZIDKYROVWRB-UHFFFAOYSA-N 400.463 4.148 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 13460291 AYTYMCIIRBKYNI-SGTLLEGYSA-N 400.427 4.243 30 1 HIEF biogenic N#Cc1ccc(NC(=O)[C@@](O)(CSc2ccccc2)C(F)(F)F)cc1Cl 28022643 CRRPBMSUTKXFEN-INIZCTEOSA-N 400.809 4.236 30 1 HIEF O=C(OCC(F)(F)F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576294 PXCZYLLHXZCEDD-BYPYZUCNSA-N 412.073 4.127 30 1 HIEF biogenic CCC#CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081523 WOCKXYLFCBOGBC-INIZCTEOSA-N 416.930 4.272 30 1 HIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(Br)cc1O 116765345 UMWZFOAWFXQZKP-KBXRYBNXSA-N 417.255 4.124 30 1 HIEF CC(C)(O)C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605498 AAGWKZSRKNYMMV-QPPBQGQZSA-N 400.430 4.218 30 1 HIEF COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCC(=O)NO 653701071 NMSZRXIXJKIQCD-UHFFFAOYSA-N 416.865 4.090 30 1 HIEF COc1cc2c(cc1OC)[C@@H](C(C)(C)CCC#N)N(C(=O)c1ccccc1N)CC2 963137158 GJLJHTGTYCWUFJ-QFIPXVFZSA-N 407.514 4.356 30 1 HIEF CCCCCCCCC=CCCCCCCCC(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 2356413995 DGZSANMIOVATAZ-IZBOUPIGSA-N 414.583 4.006 30 1 HIEF CCOc1ccc(Nc2c(C)c(NC[C@H]3CCCCN3)c(C#N)c3ccnn23)cc1 45253555 FZEFADYAEYLYEO-GOSISDBHSA-N 404.518 4.211 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(OC(F)(F)F)c1 587891973 VBIKZTLZZOXXNB-UHFFFAOYSA-N 418.198 4.308 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(=S)o[nH]2)cc1 587897265 YQQOGUMRTKFSIB-UHFFFAOYSA-N 418.305 4.416 30 1 HIEF Cc1ccnc([C@@]2(c3ccc(C#N)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962728332 DTLKNFJVVVWAGO-OFNKIYASSA-N 421.422 4.199 30 1 HIEF COc1ccc([C@@]2(CC#N)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1 27321493 GNJIHIZQGDXYIS-HSZRJFAPSA-N 414.502 4.335 30 1 HIEF CC(C)(C)OC(=O)[C@@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73402998 BPPNLGVJSMFVTJ-KRWDZBQOSA-N 409.873 4.047 30 1 HIEF C[C@]1(COC(=O)CCCCCCCCC(=O)OC[C@@]2(C)CC=CC2=O)CC=CC1=O 169314952 CEGGNXCHPLNMOW-DNQXCXABSA-N 418.530 4.264 30 1 HIEF C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]2Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3[C@H]21 238765274 NWDSOLROIJODQV-OXAGVDKBSA-N 420.461 4.453 30 1 HIEF N#CC[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340697 VMFJZIRZZUJLGD-LADGPHEKSA-N 417.392 4.428 30 1 HIEF O=C1C(O)=C([C@H](NCc2ccccc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 653891145 JJPBCKOWFXAAOS-OAQYLSRUSA-N 414.417 4.317 30 1 HIEF Cc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cc1 1772600221 RQSYNGPDWYTPSO-KMAVCZJNSA-N 401.554 4.484 30 1 HIEF C[C@]1(c2ccccc2)CN([C@H]2CC[C@@H](n3c(O)nc4cc(C#N)ccc43)CC2)C(=O)O1 1772616488 ZUWRVGWQYARPML-YDIMBITNSA-N 416.481 4.465 30 1 HIEF CC(C)CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC#CCO 2356803719 XIXVRAUWGTZFDK-GVAUOCQISA-N 408.623 4.186 30 1 HIEF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NCCC#N)cc1 4043389 JNFKDQOCPUQVLZ-LADGPHEKSA-N 412.493 4.027 30 1 HIEF O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2Cl)N(c2ccccc2)C1=O 29038223 PIFAVAPRZQXXCT-XIAVDKJCSA-N 422.293 4.307 30 1 HIEF COc1ccccc1CN1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21 95878719 MENQJJQMXIRPEC-KODFZCBSSA-N 424.544 4.445 30 1 HIEF CCN(CC)C(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1cccc(F)c1F 103289604 RIRIGFKIQTXSRW-GOSISDBHSA-N 402.485 4.437 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(O)c(OCC)c1 103541180 BSEYTASTNOYOLJ-OBVHCKHUSA-N 413.470 4.324 30 1 HIEF Nc1ncc(-c2ccccc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881127 GDGXSJWFSHEGHJ-UHFFFAOYSA-N 410.304 4.348 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc([N+](=O)[O-])cc2c1 587886580 MFAUXSFRVZWZQR-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(Br)ncc(Br)c1N 587910756 QWWGONCNHGTGKI-UHFFFAOYSA-N 416.500 4.251 30 1 HIEF COc1ccc([C@@]2(C#N)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962953147 KOKHJCGAPKOWDC-OAQYLSRUSA-N 402.416 4.133 30 1 HIEF C[C@@]1(c2ccc(CC#N)s2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173535 LQMODTYTXOETSI-PXAZEXFGSA-N 414.836 4.349 30 1 HIEF N#Cc1ccc(NC(=O)[C@](O)(CSc2ccccc2)C(F)(F)F)cc1Cl 28022649 CRRPBMSUTKXFEN-MRXNPFEDSA-N 400.809 4.236 30 1 HIEF O[C@]1(C#Cc2ccc(Sc3ccc(Br)cc3)cc2)CN2CCC1CC2 28759218 HJGNUJAVGNYPRC-OAQYLSRUSA-N 414.368 4.409 30 1 HIEF COc1cc(/C=N/N=c2\[nH]ccs2)cc(Br)c1OCc1ccccc1 35241825 UZEMPRKJCKIXTG-SRZZPIQSSA-N 418.316 4.361 30 1 HIEF CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C#N)s1 95897958 DMIBQWPMQUMUTI-ZRBLBEILSA-N 417.509 4.101 30 1 HIEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(N)=O 299829951 VZKOHBVQWHWRQX-VMPITWQZSA-N 408.454 4.275 30 1 HIEF CC1(C)COC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)=N1 587883808 YUFVHOGSWDVZNH-UHFFFAOYSA-N 415.320 4.259 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc([N+](=O)[O-])c1F 587894677 VLSJCSYXDQELPM-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF CC1(C)OB(c2cc([C@]3(C)c4ccc(F)cc4C[C@@H]4CCCN43)cs2)OC1(C)C 963099547 HZBRDIOTBPRUHH-FDDCHVKYSA-N 413.367 4.470 30 1 HIEF C[C@]12CC[C@H](C(F)F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1 1857638531 UXJLMBOKOQNNEP-DQRQSMIGSA-N 403.517 4.189 30 1 HIEF COC(=O)C[C@@](C#N)(O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 31905414 XGWHBQUKHSXNBJ-VGMJITEBSA-N 414.398 4.185 30 1 HIEF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 586916752 ODMQRJNEAVUCCA-VBKZILBWSA-N 410.271 4.413 30 1 HIEF CC[C@H](CN)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883150 YPRBGPCVSSPQFL-INIZCTEOSA-N 403.353 4.231 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CCCC2)nc1 587887714 ZPNZRRORAHMGGP-UHFFFAOYSA-N 403.309 4.420 30 1 HIEF CCc1ccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccccc3)CC2)cc1 72183942 MQSDTFROIXCGJR-RWEWTDSWSA-N 402.498 4.394 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)cc1 95878721 RPJFVTCWZHMVQZ-NQHRYMMQSA-N 415.537 4.482 30 1 HIEF CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1 100842217 RXIPPQMJCYDVEA-UFUIKGBBSA-N 400.526 4.468 30 1 HIEF C=C[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 299847040 QYEQGIZPYPHJMQ-KJTMENJNSA-N 400.559 4.161 30 1 HIEF CC(C)C(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882124 MAYLDAXCIVRZNF-UHFFFAOYSA-N 403.309 4.298 30 1 HIEF Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1 1857744645 RDBRSAOTHJRFPX-PCLIKHOPSA-N 418.566 4.008 30 1 HIEF O=C(N[C@H](C(=O)OCCCS)c1cccc2ccccc12)C1Cc2ccccc2C1 27714292 ZDXQGQFFDSXSII-QHCPKHFHSA-N 419.546 4.275 30 1 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28759827 DRDSSIFDXYDAAO-CZAWAEJTSA-N 400.607 4.454 30 1 HIEF CCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 38142584 FJZJHBXJPDQVHM-HXUWFJFHSA-N 421.501 4.477 30 1 HIEF N#Cc1nc(NCc2cccc(-c3cccc(Cl)c3)c2)c2ncn(CCCO)c2n1 45245439 FJFFQTHSWQKVGL-UHFFFAOYSA-N 418.888 4.013 30 1 HIEF C#CCCCn1c(Sc2cc(Cl)cc(Br)c2)nc2c(N)ncnc21 299864564 MMEOHBGFEXQZDO-UHFFFAOYSA-N 422.739 4.389 30 1 HIEF Cc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NC[C@@H](C)O2 587885982 HMNIKPPQVZRJFD-CQSZACIVSA-N 403.309 4.205 30 1 HIEF C=CCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1 1772629796 NFPXFXXAAGSVJD-RWLYCNEKSA-N 407.466 4.070 30 1 HIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(F)c(C(=O)O)c2)cc1 1857559597 HKMBUQNZDSUMPV-FMIVXFBMSA-N 411.392 4.265 30 1 HIEF CCCCCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@@H](O)C#CC#CCO 2356639264 JTSCWXAFGDUCRK-KKUQBAQOSA-N 420.634 4.496 30 1 HIEF C=CCN(C(=O)CN1C(=O)[C@H](C)N=C(c2ccccc2)c2ccccc21)c1ccccc1 4972160 XEEZDVZPPSZYGH-FQEVSTJZSA-N 423.516 4.478 30 1 HIEF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)c3cc[n+](CC(=O)O)cc3CC[C@H]12 38629250 BNRAADDMBWUNTC-XUSKWMGMSA-O 414.566 4.048 30 1 HIEF C=C(C)[C@@H](O)Cc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2 59776611 LZDOHAQXBZGKIA-ICSRJNTNSA-N 422.477 4.468 30 1 HIEF biogenic COC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)C=C1C(C)(C)C 587812466 QVJUAGOTHQCQNP-YBTHPKLGSA-N 408.311 4.403 30 1 HIEF CC(=O)CC1=C(C)C=C2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1O[C@@]1(C)C=CC(=O)O 2356529549 JXLMEPREHWJPBB-HBTXYDBJSA-N 412.526 4.444 30 1 HIEF O=C(CCCCO/N=C(\C1CCCCC1)[C@H](Cc1ccccc1)n1ccnc1)NO 3931772 RJSRCHMQORNRKZ-QLZSYIJGSA-N 412.534 4.296 30 1 HIEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCO)c2ccccc21 38142833 AETRIROQCNSTGJ-UHFFFAOYSA-N 404.514 4.244 30 1 HIEF CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085566 NHXPSXZQVIWYKZ-OAQYLSRUSA-N 402.450 4.056 30 1 HIEF N#Cc1nc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2nc1C#N 587158122 FRTZHOQWQSNFTR-KRWDZBQOSA-N 404.792 4.057 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778258 LYAFCIRMNSPNOW-FPTDNZKUSA-N 422.301 4.402 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587844930 PLLVHCZDAUNJPL-LZVRBXCZSA-N 406.324 4.250 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c2cccnc12 587888007 ANTJHICGCMPOQF-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2NCCS2)c(F)c1 587894645 STOYPYMUWHRWIQ-HXUWFJFHSA-N 423.340 4.178 30 1 HIEF N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@@H]21 653895406 BAPPEEFNOHFHHS-INIZCTEOSA-N 407.832 4.486 30 1 HIEF O=C(NO)c1cccc(OCc2ccc(-c3noc(CCc4ccccc4)n3)cc2)c1 1857551671 OKHWOXDDPKURRY-UHFFFAOYSA-N 415.449 4.220 30 1 HIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@@]23C)C1 2356569010 HNGLSAZJLQWHMF-QJHFNJIPSA-N 417.546 4.428 30 1 HIEF CCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC 3832345 AJHAZHZGPDMIEF-UHFFFAOYSA-N 409.442 4.283 30 1 HIEF O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@@H](S)Cc1ccccc1 27861567 BNECOBGISSOLPT-VXKWHMMOSA-N 405.519 4.007 30 1 HIEF CCOc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)[nH]1 150239981 IFVHUFGFRWDTTN-UHFFFAOYSA-N 415.497 4.070 30 1 HIEF CC(C)(C)OC(=O)NC[C@@]1(CCCC=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513744 UFUVDPLNOBMOIM-HSZRJFAPSA-N 401.503 4.163 30 1 HIEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587728773 BJVFYTBJWKJZBD-AGMRTUQYSA-N 411.315 4.067 30 1 HIEF C#CCOc1ccc(OC)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587790199 GJWRTVDTSNACEZ-MPBGBICISA-N 404.279 4.232 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@@H](O)C2CC2)cc1 587884367 KEQPQFNPNYVJCP-OAQYLSRUSA-N 402.321 4.017 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1C(F)(F)F 587892238 CHWKYQFKWNJNTE-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF COc1ccc([C@@H](NCCN)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587905804 IOWWSEBXTVNSTH-VWLOTQADSA-N 420.940 4.395 30 1 HIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@H]2C[C@@H](O)C=CO2)C1 2356364876 BAUZZPLVKFJRAA-LZOACVQBSA-N 413.602 4.227 30 1 HIEF CCCCCCCCCCCCC[S@+](C)CC(P(=O)(O)O)P(=O)(O)O 44281131 GFILZLULRMVBIH-RUZDIDTESA-O 419.481 4.227 30 1 HIEF Cc1nc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cs1 72120388 KNVAZUSORIHSHW-INIZCTEOSA-N 409.433 4.158 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N(C)C3CCCC3)c2)cc1 113411691 GLDCHEPIDGTQCE-IBGZPJMESA-N 402.538 4.168 30 1 HIEF COC1CCC2(CCc3ccc(-c4cccc(C#N)c4)cc3[C@@]23N=C(N)N(C)O3)CC1 140673058 GKVATHUIORNBEJ-MTQWGCILSA-N 416.525 4.091 30 1 HIEF COc1ccc(OCC#N)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587730631 GYZWJAMDBAATQL-WYRIXSBYSA-N 405.267 4.123 30 1 HIEF CN(C)/C=C\C(=O)c1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896003 JIIOKKPHACHEIV-YFHOEESVSA-N 421.349 4.023 30 1 HIEF COc1ccc(F)c(F)c1CC/N=C(\S)Nc1ccc(Br)cn1 13759873 YWRMGNFFDSLFNI-UHFFFAOYSA-N 402.264 4.071 30 1 HIEF C#CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 28344042 NFPWIBWVNDGQAC-UHFFFAOYSA-N 400.463 4.041 30 1 HIEF C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H](OC(C)=O)C3=C(C(C)C)CC[C@@]3(C)C[C@@]12O 166398142 LGGXMSOYUNAFFA-HRKPPWRHSA-N 404.547 4.484 30 1 HIEF C[C@]1(c2cccc(/N=C(\NO)c3ncc(Cl)cc3Cl)c2)CCSC(N)=N1 169694351 LELYAHUIUXBTCM-QGZVFWFLSA-N 410.330 4.112 30 1 HIEF CC(C)c1ccc(NC(=O)c2cc(N3Cc4cnc(CS)nc4C3)ccn2)cc1 169710094 VAZLPZDRXFYREN-UHFFFAOYSA-N 405.527 4.197 30 1 HIEF CC(C)(O)C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587614115 QWDVDMBOAGEROH-KNQAVFIVSA-N 406.459 4.279 30 1 HIEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC1CCCC1 587887677 YFCWBZORDKRJRP-UHFFFAOYSA-N 417.340 4.036 30 1 HIEF COc1ccc(Cl)cc1C#CCc1ccc(Br)cc1S(C)(=O)=O 587917524 LSRPAHFWTXOXBB-UHFFFAOYSA-N 413.720 4.109 30 1 HIEF O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 1857576773 WWUCJKZRLRHSOA-OQKWZONESA-N 419.224 4.359 30 1 HIEF CO[C@]1(N)Oc2ccc3ccccc3c2[C@H](c2ccccc2)[C@@]1(Br)C#N 1857620649 YBLRFLXNHGRSQY-ACRUOGEOSA-N 409.283 4.280 30 1 HIEF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356631267 XDXAHPSKPCYYHI-CISAVGEHSA-N 402.531 4.260 30 1 HIEF COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3nccs3)cc2)c(OC)c1 13827245 VGBQGDKELSWWPS-RMKNXTFCSA-N 424.478 4.317 30 1 HIEF CC(C)CCCCCC/C=C/CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 238786573 XHUCVXPLRGMGKS-CHEAMVHCSA-N 420.634 4.352 30 1 HIEF N#Cc1nc(Cl)cc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12 587019493 PHRBCICTCASXEB-UHFFFAOYSA-N 409.862 4.174 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CO[C@H]2CCOC2)c1 587882298 TUROSIFRBXEMHD-FQEVSTJZSA-N 418.320 4.009 30 1 HIEF Nc1cc(Cl)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886959 XCLGJXHKMKBZRX-UHFFFAOYSA-N 418.711 4.488 30 1 HIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccncc3)n2)cc1 1857620060 DIBLTEKGJMTBQZ-UHFFFAOYSA-N 407.518 4.286 30 1 HIEF C=C1C(=O)O[C@H]2C[C@H]1OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@H]2CC=C2CC=CC(=O)[C@]21C 2356354887 AFCMRIBPEAJIRZ-WFMMDLGQSA-N 408.538 4.407 30 1 HIEF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCC#N 4214557 QGTRLOQJKZTIME-ZWKOTPCHSA-N 406.870 4.292 30 1 HIEF C=C(C)C(=O)CC/C(C)=C/Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 137392348 LNXJFMOAANFLIC-WLRTZDKTSA-N 424.449 4.486 30 1 HIEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587880973 IAEDDKCTGGZMIY-UHFFFAOYSA-N 420.292 4.191 30 1 HIEF N#C[C@H](c1cccs1)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186730 LDWXQUWWFYTDMR-VPJDZLOFSA-N 400.809 4.368 30 1 HIEF CCN(CC)CCn1c([C@H]2C[C@@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120421 VJLCOAUBPQNBSA-DYEAYBGSSA-N 418.541 4.168 30 1 HIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CC(CC)CC 143057135 ZVLYYROKNFBOCO-VAWYXSNFSA-N 400.567 4.454 30 1 HIEF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C(F)(F)C1 587132124 KMVZEIZCQZSSCB-LLVKDONJSA-N 416.350 4.423 30 1 HIEF CCNc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879389 CJTBVXJRWLZSJK-UHFFFAOYSA-N 406.269 4.044 30 1 HIEF CCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)n1 587892079 XTCDDTXJAIWMGE-UHFFFAOYSA-N 418.246 4.329 30 1 HIEF C#CCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(N(C)C)cc3)o2)C[C@@H]1C(C)C 2356300342 IPYIAAYRMFFFRH-QNWVGRARSA-N 406.574 4.423 30 1 HIEF COc1ccc(OCC#N)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587728712 ATZCXCBXCZLSRN-WLRWDXFRSA-N 405.267 4.123 30 1 HIEF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2c(O)cccc2C1=O 587832097 JETAZAHAFACCBN-GIPWTMENSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(F)c1Br 587896045 MXLAKWQWZOAKMR-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cnc(Br)s1 587898280 FHYBMPAMKRHCMM-UHFFFAOYSA-N 418.143 4.117 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](c2ccccn2)N2CCNCC2)cc1 587905813 JFFXPPAFODRUNK-VWLOTQADSA-N 417.940 4.138 30 1 HIEF CSc1sc(C#N)c2c1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894119 HOFNYTDMBLKINI-BTYIYWSLSA-N 416.543 4.296 30 1 HIEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)CC[C@@H]23)O1)CO 2356340611 TZGHSWATRGZYMQ-CBTKKQBYSA-N 400.559 4.123 30 1 HIEF C=C(C)[C@@H]1COc2c(C)cc(O)c(C(=O)c3c(O)ccc4c3OC(C)(C)C=C4)c2[C@H]1O 2356830470 JISAMVURFWNIKQ-BTYIYWSLSA-N 422.477 4.440 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@@H]3CC[C@@]21C 29405801 CARMDDQDNTZVRV-RXOZFGASSA-N 416.583 4.005 30 1 HIEF CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)c(C)c1 71297215 JBIQHCHBSPKGCU-SIKLNZKXSA-N 420.500 4.433 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 195360141 QHQPNXIMFOAVED-HCTKQBNHSA-N 412.570 4.321 30 1 HIEF CC(C)(C)OC(=O)NC[C@]1(CCCC=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513746 UFUVDPLNOBMOIM-QHCPKHFHSA-N 401.503 4.163 30 1 HIEF CC1(C)C[C@H](N)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884257 HPFJBDGLGMTCRJ-IBGZPJMESA-N 417.336 4.265 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC[C@H]2CCCO2)cc1 587885682 BIPJWVBBAJQHOG-HXUWFJFHSA-N 417.336 4.295 30 1 HIEF CSCC[C@@H](C#N)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(-c2ccccc2)cc1 653916423 WXSVWOAFBMDBOY-FCHUYYIVSA-N 423.582 4.260 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]321 2356443447 MQDRUGPJOPOTJB-IMURWYBOSA-N 422.521 4.267 30 1 HIEF C/C=C/C=C/[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@H](C)O)C1=O 3945341 ISHIUSZGAFLPLK-SPBZZWPFSA-N 413.558 4.014 30 1 HIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@H]3CC[C@@]21C 13454862 CARMDDQDNTZVRV-KLYHJYOPSA-N 416.583 4.005 30 1 HIEF CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCCN1CCN(C)CC1 28002087 CCEMKPYRVJMPCA-UHFFFAOYSA-N 401.555 4.003 30 1 HIEF N/C(CCN1[C@H]2CC[C@@H]1CC(OC1c3ccccc3CCc3ccccc31)C2)=N\O 38174443 HNTQDLBTCDZTGV-WCRBZPEASA-N 405.542 4.023 30 1 HIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 103174605 YTVIHENQGPSJKQ-AUSIDOKSSA-N 424.493 4.340 30 1 HIEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32CC[C@H]1C 103241673 VXDGLMKJOZOWRO-CHTSXSPUSA-N 416.514 4.255 30 1 HIEF CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1nccc(OC)c1C#N)CC2=O 587472104 YDTHPRZHGGJPMB-NRFANRHFSA-N 403.438 4.117 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587830979 GPPSRKZPETXYCP-GIPWTMENSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncnc(Cl)c2c1 587886068 AHIAHPRZRVLGRY-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF CC(C)(C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894125 AHDJUSCQZREOLG-UHFFFAOYSA-N 422.283 4.205 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(I)cccc1C(=O)O 587917598 MQKGTYKKDAEKBY-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF O=C(/C=C/c1ccc(CN(CCCc2ccccc2)Cc2ccccn2)cc1)NO 13528223 GQTVDHBALTWQNK-FOCLMDBBSA-N 401.510 4.235 30 1 HIEF COc1ccc(C(/C=C/c2ccco2)=N\Nc2nc3ccccc3c(=O)n2C)cc1 40380600 HDLQTTABRRDUNP-BDVGNSTOSA-N 400.438 4.065 30 1 HIEF COc1ccc(CCn2cc[n+](CC(=O)c3ccc4ccccc4c3)c2)cc1OC 40899575 NYZWGRKOWYLMMX-UHFFFAOYSA-N 401.486 4.072 30 1 HIEF C#CCOc1ccc(CCNC(=O)[C@H](OC(C)C)c2ccc(Cl)cc2)cc1OC 43120264 KOADGFXUUAMKJU-JOCHJYFZSA-N 415.917 4.186 30 1 HIEF O=C(C[n+]1cccc(C(=O)Nc2ccc(Cl)cc2)c1)Nc1ccc(Cl)cc1 103175263 RFZWEUAEUJXHED-UHFFFAOYSA-O 401.273 4.172 30 1 HIEF CCN(CC)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587877292 CLGQVXXISVFTMC-UHFFFAOYSA-N 414.336 4.422 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c([N+](=O)[O-])cc(F)c(F)c1F 587891608 CDKVVRLPMGMTOX-UHFFFAOYSA-N 417.170 4.029 30 1 HIEF C[C@]1(/C(=N/c2ccc(C#N)c(C(F)(F)F)c2)N2CCCC2)CC(C(F)(F)F)=NN1 28821074 AWOFXBJDIITJEJ-YRQCHPQVSA-N 417.357 4.373 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(OC)c(OC)c1 103541132 AIMGUYPTZIWYHL-OBVHCKHUSA-N 413.470 4.237 30 1 HIEF CCN1CCC[C@H]1CNCCCn1ccc2cc(/N=C(\N)c3cccs3)ccc21 140877401 UTRDZKUYPFOJKH-FQEVSTJZSA-N 409.603 4.204 30 1 HIEF CC1=N[C@]2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CC21CCC(O)CC1 210604691 MJQOUOQLEXOUFE-BOYUCYPVSA-N 418.928 4.341 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253670359 ZQMYUEJYYSQCSA-BXFMOABDSA-N 414.590 4.029 30 1 HIEF COC(=O)c1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cc1OC 587090299 QIUSBJRRMPRVTO-UHFFFAOYSA-N 424.219 4.283 30 1 HIEF CN1CCN(c2ccc([C@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)CC1 587512030 BLJDQXBSPDTPJS-SANMLTNESA-N 415.537 4.092 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587749428 XXYQYWGMPXBEPO-BBATYDOGSA-N 404.239 4.188 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(O)c1 587877777 GGMCJEPKINQTQQ-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CNC2CC2)c1F 587893818 FQYUNKHFDBIIIT-UHFFFAOYSA-N 405.300 4.095 30 1 HIEF C#Cc1cccc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]c2=Nc2ccc(OC)cc2)c1 1857599545 UUCUXKYURZHXPB-UHFFFAOYSA-N 411.421 4.437 30 1 HIEF CC(C)(C)OC(=O)N1C/C(=C\c2ccc(O)cc2)C(=O)/C(=C/c2ccc(O)cc2)C1 1857614190 CJDXIPKGSVATLF-KLCVKJMQSA-N 407.466 4.385 30 1 HIEF CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@H](C)C(=C2C(=O)[C@@H](C)N(C)C2=O)N1 2356627726 UJRQFLBBBCLATN-FNAHDJPLSA-N 408.586 4.228 30 1 HIEF C=CCN(CC(=O)c1sc(C(=O)OCC)nc1C)c1cccc(Br)c1 12477903 XQPHCPMGXYLZTN-UHFFFAOYSA-N 423.332 4.266 30 3 HIEF O=C(Nc1ccc(F)c(F)c1F)C(Br)(C(F)(F)F)C(F)(F)F 68574728 KWOOUVZFGSKUGW-UHFFFAOYSA-N 404.026 4.301 30 1 HIEF biogenic N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(Cl)c1 473199040 XIPHSSLEDMYQSB-UHFFFAOYSA-N 403.822 4.339 30 1 HIEF CC(=O)N[C@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)c1ccc(Br)cc1 586984209 CTZGAKIGSZUZPN-OAHLLOKOSA-N 417.694 4.270 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc([N+](=O)[O-])c1Cl 587875348 SMDWNZROPFFRPA-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF COc1ccc(OC)c([C@@]2(CC#N)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962693554 COCGGMJVEARJSI-WAIKUNEKSA-N 412.530 4.364 30 1 HIEF CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(O)n3)cc2C#N)cc1 1857543435 IDYPCDRYMBKRSI-UHFFFAOYSA-N 403.438 4.296 30 1 HIEF CC(C)(C)OC(=O)N1CC(c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)C1 587623889 SPAYRMNPDPGAAR-UHFFFAOYSA-N 416.279 4.013 30 1 HIEF COc1cc2c(cc1OC)[C@]1(C(C(C)(C)C=O)=CC(=O)c3ccccc31)N(C)[C@@H](C)C2 962635802 MPLGUPPUQGUCDB-YHAMSUFESA-N 419.521 4.172 30 1 HIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 1857621900 NWFOHSCPTMLQIH-POBLZQCHSA-N 407.348 4.420 30 1 HIEF C#Cc1ccc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCC)[C@H]2CCCO)cc1 13634859 NDYRRDWXWODAPP-HWBMXIPRSA-N 405.494 4.056 30 3 HIEF CCOc1ccc(-c2cc3c(ncn3CCCN(C)C)c(C#N)n2)cc1C(F)(F)F 43153893 BKFPUUQAFFNOOU-UHFFFAOYSA-N 417.435 4.339 30 1 HIEF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)O)CC1 118313191 QYXYUXMKKSWUHV-NEOZBGOBSA-N 417.590 4.218 30 1 HIEF O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@@H](O)CN1CCCCC1 169307366 NWGZINSGNJAOJQ-QZRKBKQSSA-N 421.566 4.137 30 1 HIEF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC#N 587568279 BIDPZHGQNMNDKL-NZQKXSOJSA-N 403.390 4.006 30 1 HIEF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC#N 587573092 RMRDJZZXJXDVKT-XXBNENTESA-N 403.390 4.006 30 1 HIEF O=Cc1cccn1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886808 ZJEPLSRPXLYKMT-UHFFFAOYSA-N 411.288 4.307 30 1 HIEF O=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)[C@H](S)Cc1ccccc1 1772657695 AWBTUFLIBNAAFC-CRAIPNDOSA-N 407.329 4.193 30 1 HIEF CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1Oc1cccc(N(C)C)c1 7992619 LPSZZSHPYZRHNS-XWGVYQGASA-N 421.493 4.048 30 1 HIEF CCN(CC)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1 14946190 AMAFVBGNKPQAOS-VULFUBBASA-N 415.501 4.116 30 1 HIEF CCO/N=C(\C)c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1 28368162 RZMDMQIDYWKUOF-NCELDCMTSA-N 410.518 4.333 30 1 HIEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@@H]2CO)cc1 95897611 SCJJVMKBJOGAQU-CQOQZXRMSA-N 419.525 4.057 30 1 HIEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95897946 QAQICSDMPHQURL-SDHSZQHLSA-N 416.496 4.250 30 1 HIEF CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(Cl)ccc2C1 103206327 ZEOBZFADBTVYKM-ASFQDVQESA-N 412.873 4.396 30 1 HIEF C=C1c2c(c(O)c(C)c3ncsc23)O[C@H](C(C)(C)O)C[C@H]1OC(=O)/C(C)=C\C 238745030 AONAZOLOPHLZDH-LLFZRSNRSA-N 403.500 4.124 30 1 HIEF C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@H]1CC=C1CCOC1=O 2356318418 ORYZXVVCJLSUMO-OSGAQNHASA-N 418.530 4.133 30 1 HIEF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCC#N 4153286 XFEZMLFIOWSQFP-ISKFKSNPSA-N 413.477 4.360 30 1 HIEF O=C(c1ccc(C(F)(F)F)c(F)c1)c1ccc2nc(NC(=O)C(F)(F)F)cn2c1 49050249 RVLRJUNPFQIVPD-UHFFFAOYSA-N 419.256 4.224 30 1 HIEF Cc1ccc(C2=NN(CCO)/C(=N/c3ccc(OC(F)(F)F)cc3)SC2)cc1 59827486 CZPHTHBMQQTDLA-NKFKGCMQSA-N 409.433 4.327 30 1 HIEF CC(C)(C)OC(=O)N1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1 84587223 JGYQOSVQMZKFGD-UHFFFAOYSA-N 421.497 4.102 30 1 HIEF NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 95566179 MDDCAECSXPENSK-UHFFFAOYSA-N 414.505 4.400 30 1 HIEF CC[C@@H](C#CC(C)(C)C)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 143908676 UKKHXKLZKFACGY-INDMIFKZSA-N 421.541 4.091 30 1 HIEF COC(=O)/C=C1/S/C(=N\C(=O)c2ccccc2)N(c2cccc3ccccc23)C1=O 169330520 BNKGVBIDOMSHTO-OOOVJVDHSA-N 416.458 4.173 30 1 HIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@@H]1CCCN1 587883116 XCEOPFNXVJWQHQ-FQEVSTJZSA-N 417.336 4.137 30 1 HIEF COc1cc2c(cc1OC)[C@@]1(C(C(C)(C)C=O)=CC(=O)c3ccccc31)N(C)[C@@H](C)C2 962635801 MPLGUPPUQGUCDB-QMTYFTJSSA-N 419.521 4.172 30 1 HIEF N#CCOc1ccc(Cl)cc1-c1c(CCO)c(=O)[nH]c2ccc(C(F)(F)F)cc12 28524099 QNGBAVTUBUONEW-UHFFFAOYSA-N 422.790 4.304 30 1 HIEF CCN1CCN(/C(=N\c2cccc(F)c2)c2ccc(C(=O)N(CC)CC)cc2)CC1 100801746 MCDUSQKPJLLQII-RWEWTDSWSA-N 410.537 4.024 30 1 HIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CN=O)s1 169719837 GZDZEVVZFCSYHN-CQSZACIVSA-N 401.488 4.113 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(F)c(F)c(F)c2[nH]1 587088912 FEVUGTZZWPSTQE-UHFFFAOYSA-N 416.146 4.063 30 1 HIEF N#CC[C@]1(c2ccc(-n3cccn3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580502 IIQCRJAFILCYCF-RCZVLFRGSA-N 423.428 4.349 30 1 HIEF CCc1cc2c(cc1N(C)CCN(C)C)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653782779 YHTBSIJWBFUQQQ-UHFFFAOYSA-N 414.553 4.470 30 1 HIEF C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCCCC(C)C)cc2)cc1 1857628294 WUYJPDYYIKFROY-JVWAILMASA-N 410.522 4.353 30 1 HIEF CC(C)C=C[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 2356777831 DUYPETLZUJYPDT-AEZYOICDSA-N 416.602 4.494 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207536 WYNVSVSSVSCKHU-WMZOPIPTSA-N 406.244 4.254 30 1 HIEF CCCCCCC[C@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587523398 IHSDTOYEDLMCKF-UQBPGWFLSA-N 410.510 4.357 30 1 HIEF NC1=C(C(=O)c2ccccc2)/C(=N/c2ccccc2C(=O)c2ccccc2)C=CC1=O 1857536082 MDKVDJZIHRFUBO-SGWCAAJKSA-N 406.441 4.225 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C1/[C@H](O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29398142 ROPFPQOXIPMNES-LUJDNCNZSA-N 420.546 4.271 30 1 HIEF CC(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 34105735 ZKMLHGBCVKDJBY-PELOPSOFSA-N 416.602 4.447 30 1 HIEF COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C#N)cc3)c(=O)c2c1 58574897 IKAZBVPKORBDBR-KPKJPENVSA-N 424.416 4.345 30 1 HIEF CC(C)c1cccc(NC(=O)c2ccnc(N3CCc4nc(CS)ncc4C3)c2)c1 169710090 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O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1 1772586131 MXAJGNRGVKYBOB-NXZHAISVSA-N 402.402 4.301 30 1 HIEF COc1cccc(COc2cc(OC[C@@H]3CO3)cc3oc4ccccc4c(=O)c23)c1 1772645838 QEOADFCCENYECW-GOSISDBHSA-N 404.418 4.311 30 1 HIEF CCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1 1857563185 UCPCTMLZJGGMCJ-UHFFFAOYSA-N 406.523 4.137 30 1 HIEF CC(C)C=C[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 2356777832 DUYPETLZUJYPDT-DCUBPLSFSA-N 416.602 4.494 30 1 HIEF O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C/C(O)=N/Cc1ccco1 4972169 GGQRIZPKTZTSAU-UHFFFAOYSA-N 407.857 4.274 30 1 HIEF CC(C)CONC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 28953100 KVUVRWPNFFEHSE-MRXNPFEDSA-N 417.531 4.349 30 1 HIEF CN(C)CCN(C)Cc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1 45201714 BJQKLUXJNIFRKW-UHFFFAOYSA-N 412.537 4.471 30 1 HIEF C=CCNc1nc(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587852052 JRVHRGSRNCXUEM-XTZNXHDOSA-N 410.356 4.749 30 1 HIEF COC(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894743 YFESISNBKHMGML-VQHVLOKHSA-N 420.267 4.029 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(O)nc3ccccc3c2=O)cc1 587907942 SMHCIEGYIKVJBL-UHFFFAOYSA-N 402.837 4.153 30 1 HIEF COc1cc2c(cc1OC)[C@]1(CC[C@@H](B3OC(C)(C)C(C)(C)O3)C1)N(C)[C@H](C)C2 962572049 POCWKRZNUVKEGZ-QDOIMOTRSA-N 401.356 4.422 30 1 HIEF [N-]=[N+]=NCC#Cc1ccccc1C#CC[S@](=O)c1c(F)c(F)c(F)c(F)c1F 1857647509 WYMLHTGVZODYBD-NDEPHWFRSA-N 409.339 4.203 30 1 HIEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356655898 PCAPBNLFWALECM-TVWHCMSMSA-N 424.622 4.046 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](C(C)=CC=C[C@@H](C)C=CCC(C)C)[C@H](O)C1=O 2356705304 FDOULUQOWBCFGD-RTRGAHGLSA-N 404.547 4.182 30 1 HIEF C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3ccccc3)([C@@]1(C)C1CCCCC1)[C@]2(O)OC 2356773110 RIDNOZZZTWVLPZ-NYQYBQEYSA-N 412.570 4.295 30 1 HIEF CCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(C(C)C)oc2C)cc1)C(=O)O 28702664 IQWIIYXELSKEMG-IERINAHZSA-N 402.491 4.384 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@H]3CCCC[C@@H]3N)c(C#N)c3ccnn23)cc1 45254994 NPJVHLZQOVYFOE-PMACEKPBSA-N 404.518 4.339 30 1 HIEF Cc1ccccc1-c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)c2cccc(F)c2)[C@H]1CO 95872053 BBOJDQZBPIHEEP-KMDXXIMOSA-N 400.453 4.294 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)cc1 95878722 RPJFVTCWZHMVQZ-TUSQITKMSA-N 415.537 4.482 30 1 HIEF CCCCC#C[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 102209262 KDVYPFHVMGVZMR-UZZOCAPVSA-N 412.570 4.466 30 1 HIEF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC#N 587573091 RMRDJZZXJXDVKT-WMZHIEFXSA-N 403.390 4.006 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1Cn1cccn1 587893567 XWWIIAQGVAGMOH-UHFFFAOYSA-N 416.283 4.088 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)ccnc1F 587895699 JTURENZOSSQRDB-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(NC(=O)OC(C)(C)C)COC2)cc1 587906157 SIVKGWMTTNPZSK-UHFFFAOYSA-N 413.901 4.499 30 1 HIEF C=C(C)[C@H](O)CCC(C)=CCCC(C)=CCCC(=CC[C@@H]1OC(=O)C=C1CO)CO 2356620576 XNMRMIQHFBZNQK-RPWUZVMVSA-N 418.574 4.310 30 1 HIEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O 44417619 AUFRJRJMEKJNIC-YYFKYVOKSA-N 414.420 4.437 30 1 HIEF COCC/N=C(\O)c1cccc(-c2nc3c(Nc4cccc(OC)c4)nccc3[nH]2)c1 82082225 RYXRZFYOPRLTMN-UHFFFAOYSA-N 417.469 4.328 30 1 HIEF N#CC[C@@]1(c2cccc([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573913 DKXMNRHKGXADMR-KNQAVFIVSA-N 402.362 4.071 30 1 HIEF N#Cc1cc2c(nc1S)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609761 AAYBHGDJSLRVAN-CVDCTZTESA-N 416.458 4.141 30 1 HIEF Cn1cccc1CN1CCc2sccc2[C@@]1(CC1OCCO1)c1ccc(C#N)cc1 962398139 LYZKMNCEGWGREK-XMMPIXPASA-N 419.550 4.023 30 1 HIEF Cc1cc(C)c(CNC(=O)c2cc(C#N)cc3c2[C@H](C)CN3C2CCCC2)c(O)n1 1772623049 MPPSHHOLYFQWLJ-OAHLLOKOSA-N 404.514 4.072 30 1 HIEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(OC2CCC2)c1 43443233 HXWVSWQBIUEISM-IBGZPJMESA-N 413.451 4.245 30 1 HIEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)c1 95877775 PVJUJXJQWNLLFJ-IEZKXTBUSA-N 415.537 4.482 30 1 HIEF CCc1cnc(N2[C@@H](C#N)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2CO)s1 95897972 RNSZEVYHOZMUTG-VABKMULXSA-N 405.567 4.494 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1CCC1=CCOC1=O 166763416 ZSCLZRWFTPVYRL-LBDJIDRHSA-N 418.530 4.133 30 1 HIEF C=C1C[C@@](C)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)O1 198719303 GENVKVISQDWGTR-SFHVURJKSA-N 409.248 4.244 30 1 HIEF C=C[C@](C)(CCC=C(C)C)C1=C[C@@](/C=C/OC)([C@H](O)COC(=O)/C(C)=C\C)OC1=O 238773048 ANSQHXGWDXGCGV-FNKJXBPWSA-N 418.530 4.178 30 1 HIEF Cn1cc(-c2[nH]c3c(C(=O)O)cccc3c2-c2ccccc2)cc1/C=C/C(=O)NO 587637724 GRBYWXZOHYCPQL-ZHACJKMWSA-N 401.422 4.057 30 1 HIEF Cc1cc([C@@H]2CCCN2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878489 HKPHHXZYPOHABT-NRFANRHFSA-N 401.337 4.437 30 1 HIEF C[C@H](CC=O)CC[C@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@@]1(C)O 2356606339 MBXSJNGOAVCUIS-XQYOHNASSA-N 424.578 4.373 30 1 HIEF N#Cc1c(-c2ccc(-c3ccccc3CN3CCOCC3)cc2)nc2ccncc2c1O 73296272 HXUBMJGKOWFRSA-UHFFFAOYSA-N 422.488 4.373 30 1 HIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 103543774 ZLGBCKIBPYKXTO-FDCFBWIESA-N 420.259 4.159 30 1 HIEF C=C[C@](C)(O)/C=C/[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 238747271 MTWYGYICRCIMQN-KHUHUAEQSA-N 404.547 4.363 30 1 HIEF CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637851 PMXGTWPZHJTEIJ-UHFFFAOYSA-N 401.234 4.332 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(O)nc2c(F)cccc12 587895645 JAFSGPJUXDOALJ-UHFFFAOYSA-N 417.267 4.291 30 1 HIEF C[C@H]1CCC(/C=N/c2ccccc2)=C2NC(c3ccccc3)=C(/C=C/C(=O)O)C(=O)N21 28252447 NKEFLPWHLPVHOI-CXZDQBBISA-N 413.477 4.267 30 1 HIEF N#Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)CC2CC2)c2ccccc12 45188808 WMDBEJYZKLFHEH-UHFFFAOYSA-N 401.485 4.426 30 1 HIEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159462 UUXQWADDANRURA-QZTJIDSGSA-N 403.530 4.266 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587702671 FIAVIKFGOTUAGL-QTTZVWFDSA-N 422.138 4.402 30 1 HIEF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OCC#N)c1 587732106 KWQFFOSRVFESFE-WLRWDXFRSA-N 405.267 4.123 30 1 HIEF COC(=O)c1cnc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963186089 GCSLQNMWMUFACD-WMZHIEFXSA-N 403.507 4.316 30 1 HIEF CO[C@]1(N)Oc2ccc3ccccc3c2[C@@H](c2ccccc2)[C@]1(Br)C#N 1857620652 YBLRFLXNHGRSQY-NJYVYQBISA-N 409.283 4.280 30 1 HIEF CC(C)=CC[C@H](OC(=O)C=Cc1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356335723 BXLJKAWHYOWTSY-NRFANRHFSA-N 418.445 4.385 30 1 HIEF CO[C@H](C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C)[C@H](C)O 2356411279 KJZPRGNCDGAUNA-SMEIKUMISA-N 414.586 4.368 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@]1(OC(C)=O)C[C@H](O)O[C@H]1OC(C)=O 2356740709 FJGHJNXQILGPDD-VVNGXEAFSA-N 420.546 4.271 30 1 HIEF CC(C)N1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C1 4086993 ODHRVLQVDLCDEC-UHFFFAOYSA-N 410.362 4.463 30 1 HIEF C=CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2[C@@H]1O3 13474828 HATAELBMIJKIHX-QHCPKHFHSA-N 404.466 4.277 30 1 HIEF O=C1/C(=C/c2ccc(OCCF)cc2)Oc2ccc(I)cc21 73164178 XXSPPUBUZLSJOB-SXGWCWSVSA-N 410.182 4.256 30 1 HIEF CCCC[C@@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1 82065617 CFVWFASWUATBED-FCHUYYIVSA-N 407.514 4.285 30 1 HIEF COc1ccc(C(=O)/C=C/c2cc(Br)c(Br)[nH]2)c(OC)c1 96910055 KXOWPFGZKIIHQE-ZZXKWVIFSA-N 415.081 4.453 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(CC)cc1 103949309 OEYOURCNXBLVDM-QJKUZERASA-N 411.498 4.265 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713461 CIYAIGQQWPCDCL-GIGQVBGESA-N 406.274 4.289 30 1 HIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1[C@@H]1CCCN1 587877344 FVEGDQISBVWTKA-NRFANRHFSA-N 401.337 4.437 30 1 HIEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1cc(C#N)ccn1 961778072 PQZHIVIYBZQUFR-DEOSSOPVSA-N 404.514 4.368 30 1 HIEF COc1ccc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(O)c1O 963200567 DXEFEOZXXLTVFH-OFVILXPXSA-N 400.478 4.493 30 1 HIEF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356433227 BILUXNZIXILZTL-QOCBUHPSSA-N 418.574 4.118 30 1 HIEF CCc1ccccc1C(=NOCCN1CCC=C(C(=O)O)C1)c1ccccc1CC 13800019 AQRIRZUTKQJZNZ-UHFFFAOYSA-N 406.526 4.297 30 1 HIEF CC[C@@H](C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(N)=O 28100076 XCCCFZCTDKQFNN-SFHVURJKSA-N 424.888 4.101 30 1 HIEF CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)O 98208577 XKPYMIOWFWFMRM-QGZVFWFLSA-N 424.471 4.272 30 1 HIEF in-vitro C=C[C@]1(C)C[C@@H](OC(C)=O)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(C)=O 238743903 OXLXWJXULUVNMW-DKGMZJDDSA-N 404.547 4.484 30 1 HIEF Brc1cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586914071 UIAHBMUIHBIOJN-SFHVURJKSA-N 406.324 4.370 30 1 HIEF N#Cc1cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2cc1C(F)(F)F 587149093 LSDFMKXKKLZKJT-LBPRGKRZSA-N 420.341 4.248 30 1 HIEF O=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(F)F 587892612 VRMJIDZLRLLZBT-UHFFFAOYSA-N 412.219 4.118 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c2sc(N)nc12 587899214 XFFNRADLGSDOGY-UHFFFAOYSA-N 418.349 4.513 30 1 HIEF Cc1ccccc1[C@@H](Oc1cc(OCc2cccc3c2OCO3)ccc1C#N)C(=O)O 13558042 UXUCGIHLCOKEBF-HSZRJFAPSA-N 417.417 4.379 30 1 HIEF C=C(C)[C@@H]1Cc2c(cc3oc(=O)c(-c4ccc5c(c4)OCO5)c(OC)c3c2OC)O1 15257311 DEYPZCRLBDIJTO-HNNXBMFYSA-N 408.406 4.086 30 1 HIEF biogenic C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 34801161 NXDONCXLPWAONO-UODVBWDXSA-N 416.583 4.005 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNCCCC)c(OC)c1 43450388 VCVJMNPVBTVVTK-OAQYLSRUSA-N 422.610 4.191 30 1 HIEF CO[C@H](C[C@H](CCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 71329314 RAMXEZXIGUHLOK-SIKLNZKXSA-N 420.500 4.167 30 1 HIEF COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(Br)c2O)c(OC)c1 103201829 QUTZJDSOAQZPHD-SOFGYWHQSA-N 423.259 4.085 30 1 HIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC/C(C)=C/CC/C(COC(C)=O)=C/C[C@H]12 238752819 GYBVFKFSUVDOEQ-QMUTVDDKSA-N 416.514 4.362 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)CC(=O)/C2=C/N(C)C)N1 587744021 YOQMYKKJPNSSIE-YWSCLXHWSA-N 409.343 4.152 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587749129 XDRPGJUWBNCSNP-MGNBDDOMSA-N 404.239 4.166 30 1 HIEF CC(C)Oc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878814 VEPHHTQTGRGKCK-UHFFFAOYSA-N 420.292 4.189 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2CCNCC2)cc1 587883308 FSPQMGSFHWSOPH-UHFFFAOYSA-N 401.337 4.171 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(N2CCCC2)c1 587894604 QNIXGZDGLOIEFA-UHFFFAOYSA-N 405.300 4.443 30 1 HIEF COc1ccc(Cl)cc1C#Cc1csc([C@@H](NCC(F)(F)F)C(=O)O)c1 587912623 LWKIKYKJTBHUPX-OAHLLOKOSA-N 403.809 4.088 30 1 HIEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc([N+](=O)[O-])c1 1857607113 OHRLRCBIQFZHMG-RGVLZGJSSA-N 422.495 4.456 30 1 HIEF C=C[C@H](O)CC(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(=C)C)[C@]2(C)[C@@H]1C 2356471027 ILTUMCBJXJHDGN-OBVYNCRNSA-N 416.514 4.206 30 1 HIEF O=[N+]([O-])c1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 2356872568 DEJZQRLMJFVHCZ-UHFFFAOYSA-N 407.342 4.276 30 1 HIEF Cc1cc(O)nc(/C(=N/Nc2cccc(Cl)c2)C(=O)c2ccc(Cl)cc2)n1 66252795 YGDNSGXRGJBMJI-KOEQRZSOSA-N 401.253 4.497 30 1 HIEF CC(=O)O[C@H]1C[C@]2(O[C@@H]2C[C@@]2(C)[C@@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 169307961 HZLOGZGIGYPTFC-KDPFZCTJSA-N 406.519 4.122 30 1 HIEF CCCc1c(O)ccc2c1O[C@](C=O)(Cc1cccc(Br)c1)CC2=O 587458266 QMRMBYGRMOUJEC-HXUWFJFHSA-N 403.272 4.253 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1NC(=O)C1CC1 587878990 FASJNUYSLNPLJT-UHFFFAOYSA-N 401.293 4.052 30 1 HIEF C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 1857575153 SYFWGVUHVSHFFH-CCEZHUSRSA-N 403.441 4.440 30 1 HIEF CN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 1857758660 CZVZUJUAUQFYNH-CZCYGEDCSA-N 413.271 4.339 30 1 HIEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)O[C@H](OC)C(=CCC=C(C)C)[C@H]1CC(=O)O 2356396853 XQMYZQKSXNUVAQ-YPIGPJMWSA-N 422.518 4.184 30 1 HIEF CN(C)CCC/N=C1\C[C@@H](c2ccccc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27083158 BUVAGUGMXPTMMG-DYLSKWRDSA-N 423.944 4.363 30 1 HIEF CCCNC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1 28358568 BQCNOPZLUIHOQR-UHFFFAOYSA-N 418.493 4.045 30 1 HIEF COc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@H]5CC(=O)O)no2)cc1C#N 84668448 LDEKSMXKZZRBGS-LBPRGKRZSA-N 414.421 4.270 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@H]3CC[C@]12C 169365004 MYXJVSPEMIHFKQ-APKHVZLNSA-N 413.606 4.084 30 1 HIEF CC(=O)OCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299838760 NTZWMHHDVBAIDP-UHFFFAOYSA-N 414.387 4.304 30 1 HIEF CCCOc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880290 VUQIKYWEAQXGJF-UHFFFAOYSA-N 421.280 4.401 30 1 HIEF N#Cc1ccccc1-c1cc(Nc2ccc([N+](=O)[O-])c3nonc23)ccc1C(=O)O 1857583055 NZWYGHLVUGEXTD-UHFFFAOYSA-N 401.338 4.111 30 1 HIEF CCO/N=C/c1ccc(OCCCCCCN2CCN(c3ccncc3)C2=O)cc1 28391495 KMTKQJKXINXDNW-NCELDCMTSA-N 410.518 4.333 30 1 HIEF COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2cccc(C#N)c2)cc(C)c1OC 28711669 FMCGSEUOYVZOCR-UKWGHVSLSA-N 417.465 4.418 30 1 HIEF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C1 82158685 TUSANGPLJRTCNI-QZTJIDSGSA-N 403.530 4.124 30 1 HIEF N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95869355 PRBBIZVBSLZQHJ-DNVJHFABSA-N 407.489 4.187 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2nc3ccccc3[nH]2)N1 587804585 RPNXWTYWGAXGKI-LNSDYSHSSA-N 402.267 4.023 30 1 HIEF COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)c2ccccc2C1=O 587912102 GOSZHMDQLOAQHF-UHFFFAOYSA-N 401.643 4.428 30 1 HIEF COc1ccc(OC)c([C@]2(CC#N)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962693540 COCGGMJVEARJSI-MWTRTKDXSA-N 412.530 4.364 30 1 HIEF O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)ccc1Cl 1857598865 YUCYGMHGNFEUAG-ZBJSNUHESA-N 421.305 4.430 30 1 HIEF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 2356653098 ANZIXHORKDWMAO-BDVJXWGPSA-N 412.526 4.439 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@H](C2=CN[C@@H](N)C=C2)CC1 2356837366 LJOPNBKOKKKMKL-NBGIEHNGSA-N 424.541 4.098 30 1 HIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@H]3CC[C@@]21C 40786673 CARMDDQDNTZVRV-NWFWWTBRSA-N 416.583 4.005 30 1 HIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104071033 XMSALZOUQPOLAH-HXTJDARSSA-N 415.486 4.330 30 1 HIEF C=C/C(C)=C/C[C@@]1(C)[C@@H]2CC(=O)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32CC[C@H]1C 473135682 RSQJWXPIJIXDDX-VAPGVGGTSA-N 416.514 4.255 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccc(F)cc2)on1 587895987 MDIBKFUDLOMCCN-UHFFFAOYSA-N 403.240 4.498 30 1 HIEF O=C(O)CCSc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896395 JVBNNKKIEFXACP-UHFFFAOYSA-N 422.333 4.271 30 1 HIEF CCCCCCCCC=CCCCCCCCC(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356414000 DGZSANMIOVATAZ-UDIDDNNKSA-N 414.583 4.006 30 1 HIEF C=C1C=CC[C@H](C)C[C@H](OC(C)=O)C2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@H]2O 2356682089 MUFPONHNLINTSX-MNSOYYGJSA-N 402.531 4.116 30 1 HIEF CC1=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@@H]1[C@@]1(C)O[C@H]1C 2356722761 PEBQSWUQULBCGF-IOKXGDFESA-N 415.574 4.286 30 1 HIEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)NC4CCCCC4)[C@H]3CO)cc2)cc1 95898248 UEJLJRRJJUOYFY-SGNDLWITSA-N 419.525 4.057 30 1 HIEF N#Cc1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1C#N 587026577 LPXMRWADVDPHTH-RVHYNSKXSA-N 415.522 4.443 30 1 HIEF COc1ccc([C@]2([C@@H](F)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587722998 UPGNVLAAAFJRAU-VMKIBOBSSA-N 407.258 4.236 30 1 HIEF CC[C@@H](Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587879617 WUYSHFYYPMBVRC-HNNXBMFYSA-N 418.320 4.357 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c3c(c1)cc(O)n3CCC2 587886870 SMMNWTQFJMETBR-UHFFFAOYSA-N 413.304 4.310 30 1 HIEF COC(=O)[C@@H](C#N)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587901307 YXRRWDROUUGLPO-HNNXBMFYSA-N 419.220 4.090 30 1 HIEF COC(=O)C[C@@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 6019304 XGWHBQUKHSXNBJ-DAMROCMKSA-N 414.398 4.185 30 1 HIEF Cc1cc(N(C)Cc2nc3cc(C#N)cc(Br)c3[nH]2)c([N+](=O)[O-])cc1F 587136620 HQHNQAQTFHCCER-UHFFFAOYSA-N 418.226 4.189 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(O)ncnc2cc1Cl 587886901 UNBROSUBVQNKJS-UHFFFAOYSA-N 420.683 4.006 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(=O)C2CC2)c1 587894486 LWVMMWZAKKOCEO-UHFFFAOYSA-N 404.268 4.436 30 1 HIEF N#Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc12 587896339 QJNPDKMMIKAKFW-UHFFFAOYSA-N 400.240 4.196 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C 587919670 SYQIWCHZNSVUEM-UHFFFAOYSA-N 403.931 4.231 30 1 HIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356773860 KQXOWDWSNPMPCQ-YNUDEXKWSA-N 400.651 4.464 30 1 HIEF O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1 13587708 CTQQHSLVVFZJEY-OALUTQOASA-N 419.481 4.064 30 1 HIEF CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C\C(=O)/C(CO)=C\C1 34576427 GYXPHGPELZUVGI-BSLWDLSJSA-N 416.558 4.372 30 1 HIEF COc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1 72180920 MZVZGSPQLMPIOV-UHFFFAOYSA-N 421.460 4.247 30 1 HIEF COc1ccc2cc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)ccc2n1 103269256 GPXWZWFFEDTHIA-UHFFFAOYSA-N 412.453 4.079 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3cccc(O)c3O)cc2)cc1 137940755 OBHTWXITDNWVDU-NTEUORMPSA-N 409.463 4.103 30 1 HIEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)NCc1ccccc1 253648762 WYDJZBVFPQAYBU-HUOQBECSSA-N 406.570 4.218 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)cc(F)c2[nH]1 587089298 PIQUWRDJTYLECO-UHFFFAOYSA-N 414.611 4.438 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713457 CIYAIGQQWPCDCL-APBUJDDRSA-N 406.274 4.289 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587746916 IXHFEZGIFSSUSL-MPBGBICISA-N 418.310 4.395 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC(=O)O)C1=O 2356530327 ADOWBZYFYUOPDL-JQUZIEQASA-N 415.530 4.087 30 1 HIEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2 59776605 LZDOHAQXBZGKIA-QUCCMNQESA-N 422.477 4.468 30 1 HIEF biogenic C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C\c1ccco1 100056259 VPSUPNVJUMMGOX-MUAQBTCJSA-N 418.316 4.105 30 1 HIEF CN(C)CCCN(C)c1nc(N(C)CCC#N)c2cc(-c3ccccc3)ccc2n1 1911582097 DLCDRKZJWHGVGI-UHFFFAOYSA-N 402.546 4.035 30 1 HIEF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC2(C/C1=C\c1ccc([N+](=O)[O-])cc1)OCCO2 36418315 SQPUICXPDUIQQG-JYFOCSDGSA-N 422.393 4.076 30 1 HIEF CC1CCN(C(=O)c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2-c2ccc(C#N)cc2)CC1 82158749 HWUSCRDUCYHWCP-RTBURBONSA-N 417.557 4.370 30 1 HIEF CC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(Br)c(C#N)n3)C2)cc1 96172953 BPPDECMXCWFZGC-CYBMUJFWSA-N 414.303 4.066 30 1 HIEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OCCF)cc21 96907006 LISNTDJLTBTWKG-UHFFFAOYSA-N 415.490 4.310 30 1 HIEF CC(=O)C1=CC[C@@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]23CO)[C@@H]1C=O 96923586 OGLFTTHUASEWEH-LNJOPRJUSA-N 416.602 4.329 30 1 HIEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(C(F)(F)F)CC3)[C@@H]2CC1 195524079 KFLGQYFSIFGDNS-BTQWJGQCSA-N 401.469 4.096 30 1 HIEF CC(C)OC1=C(Cl)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587334095 XHYPBPQVHANLEU-KKSFZXQISA-N 402.805 4.087 30 1 HIEF N#Cc1cc(F)c([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963197918 UQCFNHLSNVWPOC-WBMJQRKESA-N 416.733 4.197 30 1 HIEF COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(C)cc1 18244249 DICVPIAHQAHWLN-OEAKJJBVSA-N 420.494 4.352 30 1 HIEF COC(=O)C[C@H](c1cccc(C#N)c1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986300 AQYXCHXDURJJSL-FYYLOGMGSA-N 407.514 4.029 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 101329091 QHQPNXIMFOAVED-UWMVPIOSSA-N 412.570 4.321 30 1 HIEF COC(=O)c1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587730602 GHZIUALYWZUVCC-ODXCJYRJSA-N 417.278 4.066 30 1 HIEF NC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587898881 ODNSHYJBDGHDOQ-UHFFFAOYSA-N 417.317 4.017 30 1 HIEF CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@]2(CCCc4ccc(C#N)cc42)N1C3 962620774 AGAWZGDUGJUBEQ-FNZWTVRRSA-N 415.537 4.403 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@]2(NCCc3c2sc(C)c3C)[C@H](C(C)(C)C)C1=O 963009371 LPJFFPQECDMBPJ-FDDCHVKYSA-N 403.588 4.467 30 1 HIEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C(C)=C[C@@H](OC(C)=O)C1)[C@@H]3OC(C)=O)C2(C)C 2356401259 YICUPWCFXISWNS-DSXMGRQXSA-N 400.515 4.468 30 1 HIEF C=C(C)[C@H]1Cc2c(cc3oc4c(O)c(O)c(O)c(CC=C(C)C)c4c(=O)c3c2O)O1 13410076 PIPKOMCOCGAXLZ-CYBMUJFWSA-N 410.422 4.157 30 1 HIEF biogenic,in-vitro O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2cccc3ncccc23)cc1 13587709 JKNLEZFIFUXSHW-OALUTQOASA-N 419.481 4.064 30 1 HIEF CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CC2 587519174 WGEUQRVCNIFKST-GYCJOSAFSA-N 408.498 4.192 30 1 HIEF Cn1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccccc2)cc1/C=C/C(=O)NO 587647425 HXPOCDMWWZZATD-ZHACJKMWSA-N 402.410 4.267 30 1 HIEF C=C1N(S(=O)(=O)C(F)(F)F)CC[C@@]12CN(Cc1ccccc1)c1ccccc12 206037523 KHZMQMUGUSWBGR-LJQANCHMSA-N 408.445 4.014 30 3 HIEF CC/N=c1\c(/N=C(\O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(O)oc2ccccc12 103667354 BNFMPHHKEKNCGV-FBMGRCJOSA-N 405.454 4.009 30 1 HIEF C[C@@]1(c2ccc([N+](=O)[O-])c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579032 XSVCMBDJGKQQEF-KNQAVFIVSA-N 402.362 4.049 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC(F)(F)F)cn1 587892541 KJPUGIRJCWHEPD-UHFFFAOYSA-N 417.214 4.040 30 1 HIEF CN1CCc2c(Br)cccc2[C@]1(C#N)c1cccc(Br)c1 963278411 AXIOJHJKSVLXCC-KRWDZBQOSA-N 406.121 4.467 30 1 HIEF C#CCNc1ccc2c(=O)n(-c3ccccc3)c(/C=C/c3ccc(C#N)cc3)nc2c1 1857559772 YGEJDCHLCSXGLZ-NTCAYCPXSA-N 402.457 4.473 30 1 HIEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(=O)CCC)[C@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356437619 ZVNPGFHUFODMEX-MOYUBLRUSA-N 404.547 4.088 30 1 HIEF C=C[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 2356667031 RTLXALQAKKXNKS-VCINTSKPSA-N 416.558 4.197 30 1 HIEF Cn1ncc(N/C=C2\C(=O)C=Cc3ccccc32)c1C(=O)Nc1cccc(Cl)c1 100572756 GNFIYSXSRCATFA-PDGQHHTCSA-N 404.857 4.375 30 3 HIEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCC(Cc2cc(F)ccc2F)CC1 28129896 KDJROGPWIRQRKS-GOSISDBHSA-N 420.887 4.184 30 1 HIEF N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3cccc(F)c3)c(Cl)c2)cn1 140095431 KHWMZCBTJIUUHL-UHFFFAOYSA-N 424.867 4.117 30 1 HIEF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)cc(Br)c2[nH]1 586964278 WTUOPMBGSNTODO-GFCCVEGCSA-N 404.293 4.245 30 1 HIEF C#CCOc1ccc(OC)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593395 JIGIITHZJOKVEB-XUZZJYLKSA-N 402.402 4.116 30 1 HIEF C#CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587597947 WUFSXSNTMJPHNX-ZJSXRUAMSA-N 402.402 4.116 30 1 HIEF CC1=C[C@@H]2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@H](C=C(C)[C@@H]2O[C@@]2(C)C=CC(=O)O)C1=C[C@@H](C)O 2356766159 MPFICLAVEJRDLI-ITFYJXDHSA-N 414.542 4.092 30 1 HIEF CCCC#CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746851 LCDLXDXJHKEEGZ-NKKJXINNSA-N 421.493 4.069 30 1 HIEF Cc1cccnc1NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573815 VRPICMWGCVLWPM-MRVPVSSYSA-N 420.178 4.364 30 1 HIEF biogenic Cc1nc(O)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336888 KUVKELDVZNEDII-NFBKMPQASA-N 404.397 4.086 30 1 HIEF N#CC[C@@]1(c2ccc(N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587518823 QOAVRPXXPHZFCV-VWLOTQADSA-N 402.494 4.176 30 1 HIEF C=CCOC(=O)NC1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587741251 GPISCXOSXBUOPH-RMQJPMRHSA-N 411.315 4.173 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587830654 FJDKGARWXLHWCL-PRWKNARSSA-N 402.263 4.214 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(S)c(C#N)cc32)N1 587841413 AYELOKZSDBXTFW-OVWNDWIMSA-N 418.335 4.258 30 1 HIEF CCCNc1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587877897 KOZNAYQPINLIJM-UHFFFAOYSA-N 420.340 4.117 30 1 HIEF CCO[C@H](COC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884103 FURHFFMQKXFKEI-OAQYLSRUSA-N 420.336 4.428 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)c(F)cc([N+](=O)[O-])c1F 587893537 WOUCLRUUEWDTQK-UHFFFAOYSA-N 417.170 4.029 30 1 HIEF N#Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1 72182181 UQMNIJSPGQKMFC-UHFFFAOYSA-N 416.444 4.110 30 1 HIEF CC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(C2CC2)nn1C 103278870 BTWTYRBUSRBNKK-UHFFFAOYSA-N 414.465 4.150 30 1 HIEF COc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12 146216940 QLGKYVWPTGEGNH-ZDUSSCGKSA-N 414.444 4.466 30 1 HIEF C=C(C)CN1CC[C@]23[C@H]4OC5=C(O)C=C[C@@H](C[C@H]1[C@]2(O)Cc1c4oc2ccccc12)[C@@H]53 261132386 LKXNKUBSPRGADF-AWQFFFAZSA-N 417.505 4.404 30 1 HIEF COc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587566654 ABQUDZAZCYDLPX-URXFXBBRSA-N 417.417 4.180 30 1 HIEF CC(C)(O)C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605499 AAGWKZSRKNYMMV-URXFXBBRSA-N 400.430 4.218 30 1 HIEF CC(C)C(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886177 KGROICZGHWEVKQ-UHFFFAOYSA-N 403.309 4.298 30 1 HIEF Nc1cc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892255 CWXOOTXJMGNYIJ-UHFFFAOYSA-N 419.205 4.444 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)COc2ccccc2C(N)=O)cc1 587905142 MTHIBWVBRMSMTH-UHFFFAOYSA-N 419.864 4.109 30 1 HIEF Cc1cc2c(cc1O)[C@@](CCCC#N)(c1ccc(C(F)(F)F)cc1)N[C@H](C(=O)O)C2 963552063 OEQXYVPDRUFXJH-GHTZIAJQSA-N 418.415 4.256 30 1 HIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)c(CN3CCCCC3)c1)CO2 1772645465 GTZCZSPDRZZYEO-WOJGMQOQSA-N 409.482 4.054 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@@]4(C)[C@@H]3CC[C@]12C 26393700 MYXJVSPEMIHFKQ-YMJOPTESSA-N 413.606 4.084 30 1 HIEF Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCCN(C)C2)c1-c1ccccc1 49068774 WDOXCSQPQWHXBM-DGXIYAMASA-N 416.525 4.311 30 1 HIEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1O 58655357 GDQATWUMTKAJFP-REWPJTCUSA-N 401.466 4.308 30 1 HIEF COc1ccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccc(OC)cc2)cc1 84742544 GMMKFPDYTPPOMU-WYMPLXKRSA-N 420.498 4.001 30 1 HIEF COc1cc2c3c(c1)O[C@]1(C(=O)C4=C(OC(C)(C)CC4)c4ccccc41)[C@@H](C2)C3=O 587455706 PMWLSLNGWRLOTA-BVZFJXPGSA-N 402.446 4.221 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCCC2)nc1 587887473 OMKDJPOLLFDDKB-UHFFFAOYSA-N 402.325 4.089 30 1 HIEF N#Cc1c(S)nc2c(c1-c1ccco1)[C@@]1(CCC2)c2ccsc2CCN1C(N)=O 962719461 WSXZIKMAQUXABW-OAQYLSRUSA-N 422.535 4.080 30 1 HIEF O=C(NO)c1ccc2c(c1)C[C@]1(CC2)CCN(Cc2cc(Cl)ccc2Cl)C1=O 1857548614 YAWUMXULILNOLW-NRFANRHFSA-N 419.308 4.020 30 1 HIEF O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 1857555478 HGRZQBDRQPTKCD-AQXNZCSYSA-N 407.297 4.417 30 1 HIEF C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)ccc2O1 104007408 CDTSEVVXCHBJCF-LMALJKGCSA-N 421.474 4.286 30 3 HIEF C=CCOC(=O)N[C@H](/C(C(=O)OC)=C(/C)NCc1ccccc1)c1ccc(C)cc1 36387480 QVOZVGIFQGHYNV-ADDOGVHFSA-N 408.498 4.185 30 1 HIEF N#Cc1ccc(-c2nc(N3CCCC3)ncc2C(=O)NCc2ccccc2Cl)cc1 82158823 YHZCZPDARRPLHK-UHFFFAOYSA-N 417.900 4.199 30 1 HIEF N#Cc1nc(NCc2ccccc2)c2c(n1)N(Cc1cccc(C(F)(F)F)c1)CN2 40972255 UAWNEJDRFBNZMF-UHFFFAOYSA-N 410.403 4.369 30 1 HIEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccs1 82231121 GIWCDOJDPKANIO-DMKISQTFSA-N 403.500 4.153 30 1 HIEF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C 95601122 QTLWLBUJOKPYEQ-IRXDYDNUSA-N 411.466 4.063 30 1 HIEF CCOC(=O)[C@@H]1CCC(Nc2ccc(Br)cc2Br)=CC1=O 103245159 PXTWXMJLJHNFFU-LLVKDONJSA-N 417.097 4.050 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)cc(Cl)c1 473199038 WPIJVGXVHHBCIE-UHFFFAOYSA-N 421.812 4.478 30 1 HIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc3ncccc3c2[nH]1 587089140 KXPIMDHHMDMQSP-UHFFFAOYSA-N 413.224 4.193 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2sc(N)c3C#N)N1 587853823 OCRINEQNAWZQFG-NIVTXAMTSA-N 406.324 4.218 30 1 HIEF C/C=C/C(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879684 ZTHFCYJQFLQSDY-QHHAFSJGSA-N 401.293 4.218 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)ncnc12 587889207 UJFARDZCZVMOGU-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF Cc1cc(C)c(CNC(=O)c2cc(C#N)cc3c2[C@@H](C)CN3C2CCCC2)c(O)n1 1772623048 MPPSHHOLYFQWLJ-HNNXBMFYSA-N 404.514 4.072 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3ccccc3o1)=CCC[C@@]1(C)O[C@H]21 1857633266 XQDTZAGSRSDDKR-CTLLREPQSA-N 408.450 4.345 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC=C(C)CO)[C@@H](C)C1=O 2356347330 NCOKWRIBBVIWNF-KCZVDYSFSA-N 406.563 4.468 30 1 HIEF CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CSC(=S)N/N=C\c1ccccc1Cl)C2=O 8383324 CETZOYBPMNXHSU-ADVGWIRWSA-N 423.991 4.050 30 3 HIEF C[C@@]1(c2cccc(N/C(=N/O)c3ncc(Cl)cc3Cl)c2)CCSC(N)=N1 146742675 LELYAHUIUXBTCM-KRWDZBQOSA-N 410.330 4.303 30 1 HIEF C[C@H](CCc1ccccc1)NC[C@@H](O)CON=C1c2ccccc2-c2ccccc21 169328132 BKCPWPRXXJRVRC-TZIWHRDSSA-N 400.522 4.408 30 1 HIEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894611 QXTOHJZGSIEYAV-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1ccc(C#N)n1 1772596725 IPSNRKIXJQOHNO-NYBDTYKHSA-N 409.574 4.344 30 1 HIEF COc1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O 1857618646 MGPPTKVZQFSETJ-UHFFFAOYSA-N 424.503 4.127 30 1 HIEF C#CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC 1911578637 VHHIYXJIPKOZFB-RWLYCNEKSA-N 406.434 4.159 30 1 HIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@@H]1C[C@H]3OC(C)=O 2356349250 AHEXATSOWXDZSD-LXHKTGDESA-N 402.531 4.239 30 1 HIEF CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1OC 36178194 LYZKFLGVDKUPAP-UHFFFAOYSA-N 401.484 4.400 30 1 HIEF CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCC(N3CCCC3)CC2)cc1 72183886 PVOAYCXYFSJQJS-RWEWTDSWSA-N 424.545 4.277 30 1 HIEF CC(=O)C(=NNc1ccccc1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587746917 IXHFEZGIFSSUSL-ODXCJYRJSA-N 418.310 4.395 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc3[nH]ccc3c1)=CCC[C@@]1(C)O[C@H]21 1857752020 SRIIMYGVFZOGKQ-IKQBDLNTSA-N 407.466 4.080 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 13460289 AYTYMCIIRBKYNI-XIKOKIGWSA-N 400.427 4.243 30 1 HIEF biogenic C=CCCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br 13830102 SPCGYKYIWPUVSE-UHFFFAOYSA-N 410.333 4.225 30 1 HIEF C/C(=C\CC[C@@]1(C)O[C@@H]1C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 14686380 VIUNEGYJQLVYDH-AUVQTDMSSA-N 424.493 4.334 30 1 HIEF Cc1ccc2c(c1)C(=O)C(c1ccc3c(c1)[S@](=O)c1ccccc1[S@]3=O)=CC2=O 64475146 YYZKZYFBNJSSRA-VMPREFPWSA-N 418.495 4.104 30 1 HIEF CCCCCCCCCC=CC(=O)CCc1c(O)c(C=O)c2c(c1O)C(=O)O[C@@H]2O 2356615723 IPXWNHKZNHVKLL-QFIPXVFZSA-N 418.486 4.270 30 1 HIEF C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 14780836 RQNQKHOOFUCYRD-FPOVZHCZSA-N 424.493 4.498 30 1 HIEF biogenic COC1=C(C(C)(C)C)C(=O)[C@]2(NCCc3cc(C)c(F)cc32)[C@H](C(C)(C)C)C1=O 962088131 CVYCDZGGQSVTQS-GBXCKJPGSA-N 401.522 4.236 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399598 KTLYVMHWENVCAM-IHNPJZQOSA-N 406.998 4.336 30 1 HIEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(N)cc1 49050173 NDRACGJTCXVHMJ-UHFFFAOYSA-N 404.417 4.076 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(C)cc1 104113974 UMGHAHQYPWFCPG-KWVNHABPSA-N 411.498 4.400 30 1 HIEF CC(C)=C[C@H]1O[C@@](C)(C/C=C2\OC(=O)C=C2C)C2=C1[C@@H](C)[C@@H]1CC[C@H](C)[C@]1(O)C2=O 238786641 YSELIEXBEOSFJS-ZWPPYTKOSA-N 412.526 4.180 30 1 HIEF N#Cc1cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1C#N 586985719 QSFFZNBHKZUOJA-IBGZPJMESA-N 406.287 4.254 30 1 HIEF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587266672 MSHSGISUEWUQCR-QMMMGPOBSA-N 420.307 4.443 30 1 HIEF COc1ccc(OCC#N)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587570183 IJTZYECFJJXHCG-NFBKMPQASA-N 403.390 4.006 30 1 HIEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)cc1I 587917600 NJAIGAKKDKTPAI-UHFFFAOYSA-N 407.638 4.419 30 1 HIEF Cc1ccc(C(=O)/C=C/c2nc3c(I)cnc(Cl)c3[nH]2)cc1 587964844 DAKJNXKSHRKPSW-VOTSOKGWSA-N 423.641 4.420 30 1 HIEF C#CCN(Cc1ccc2cccc(O)c2n1)[C@@H](C#N)C1CCN(Cc2ccccc2)CC1 1772582938 PPPLUJWSLKUDBO-VWLOTQADSA-N 424.548 4.180 30 1 HIEF C=CCC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4C(=O)C[C@@]13C2 2356538024 OQKHZRSIRIZAAU-TVHQRMCGSA-N 400.515 4.317 30 1 HIEF COc1ccc(-c2cc(/N=C/O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)cn1 82078588 XBNNCQKXTCWDLN-UHFFFAOYSA-N 404.426 4.307 30 3 HIEF O=S(=O)(NCc1ccccc1)c1ccc(F)c(/C(O)=N/c2cccc(F)c2)c1 4195016 LKZYRRDRIDQOEL-UHFFFAOYSA-N 402.422 4.080 30 1 HIEF COC(=O)C[C@@H](c1cccc(C#N)c1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986297 AQYXCHXDURJJSL-GMAHTHKFSA-N 407.514 4.029 30 1 HIEF CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 299811091 XHLAKWSZKRDDME-QAQDUYKDSA-N 404.518 4.339 30 1 HIEF CN(Cc1nc2ccc(Oc3ccccc3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1 586929286 SFLJHAKULMTDQV-UHFFFAOYSA-N 418.478 4.048 30 1 HIEF COc1ccc(OCC#N)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587730630 GYZWJAMDBAATQL-WLRWDXFRSA-N 405.267 4.123 30 1 HIEF CC(=O)Oc1cc2c(cc1C(C)C)[C@@H](OC(C)=O)[C@@H]1C[C@@]2(C)[C@@H](C=O)C(C)(C)C1=O 13452690 WPFFFCFKBSDSFI-CTLLREPQSA-N 414.498 4.041 30 1 HIEF biogenic,in-vitro CC(=O)O[C@@H]1C[C@]2(C)O[C@H]2CC[C@]2(C)O[C@H]2C[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 38289924 ZOMYYTGRQOUBHL-UDJQOIJRSA-N 422.562 4.181 30 1 HIEF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(O)=C(c2c[nH]c3ccccc23)C1=O 100870394 LZDUYXMGFDHNKF-VWLOTQADSA-N 418.493 4.280 30 1 HIEF COC1=CC(=C/C=C2\C=C(N3CCCCC3)c3ccccc3N2C)C=C(OC)C1=O 377853452 YCULCHPPKAKCNR-XDHOZWIPSA-N 404.510 4.417 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587746695 KFUOAEGHGGBLBE-BBATYDOGSA-N 404.239 4.188 30 1 HIEF CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C#N)c3c2)CC1 1911576878 YAUBOKDLGDRPKH-UHFFFAOYSA-N 418.541 4.123 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)C[C@H](OC(C)=O)C=C(C)CC[C@H]12 2356668852 DLHXLPYBWGMTLH-SSGKUCQKSA-N 416.514 4.361 30 1 HIEF C=C(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 27983332 BNRLDMPZMGTURX-HNOYHERFSA-N 402.531 4.116 30 1 HIEF COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC 28711670 PQFWCZXQPLQGKG-IOXNKQMXSA-N 417.465 4.418 30 1 HIEF Cc1oc(-c2ccccc2)nc1/C=C/C(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29490018 KBLGANDHCYIZSU-SGWGQVFISA-N 418.474 4.440 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@@H]3CC[C@]12C 40810479 MYXJVSPEMIHFKQ-XOJJANIASA-N 413.606 4.084 30 1 HIEF N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)CO)n3)cc2)ccc1C(F)(F)F 114592473 PZWDNPWXMCKKGM-HXUWFJFHSA-N 400.356 4.457 30 1 HIEF COC(=O)C[C@](C#N)(O[P@]1(=O)O[C@@H](c2ccccc2)[C@H](C)N1C)c1ccccc1 299815591 XGWHBQUKHSXNBJ-RESHRRNUSA-N 414.398 4.185 30 1 HIEF CC(C)(C)OC(=O)N1CCC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C1 587890927 GKCUPUKADLBBSE-UHFFFAOYSA-N 423.340 4.223 30 1 HIEF CC=CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@H](C)O)C1=O 2356719803 ISHIUSZGAFLPLK-BZQXZJAGSA-N 413.558 4.014 30 1 HIEF CC=C[C@H](C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)[C@@H]2[C@@H]2CC[C@@H]3O[C@@]3(C)[C@@]21C 2356725774 SXRBFYGAVUBLEW-COGOIVHYSA-N 414.498 4.211 30 1 HIEF Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F 64528340 IMKMZPHENJBYRA-LJQANCHMSA-N 407.917 4.342 30 1 HIEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccccc3F)CC2)cc1 72185981 PGEQRPZPAMEYLE-DEOSSOPVSA-N 414.484 4.076 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)Oc2cccc(Cl)c2)N1 587698814 JQKVZRWQJMSMAH-TZOQJCELSA-N 412.686 4.463 30 1 HIEF CCC(=O)CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884579 NSSLLRNLNYPGIL-UHFFFAOYSA-N 416.304 4.256 30 1 HIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)C(=O)N(O)C(C)=O)CC[C@@]23C)C1 2356569013 HNGLSAZJLQWHMF-YMJLIAMPSA-N 417.546 4.428 30 1 HIEF CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N\Cc1ccco1 36379169 HDHDTGLBMFYBKP-SFHVURJKSA-N 421.419 4.268 30 3 HIEF C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC[C@@H]4c4cccnc4)[C@H]3[C@@H]3O[C@@]132 82051500 GTMDREKJKNESRU-BISUEASTSA-N 410.558 4.134 30 1 HIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 101664512 MKIXSHGYMWMRRN-QWODIWHTSA-N 413.470 4.049 30 1 HIEF COc1ccc(CSc2nc([C@H](C#N)c3cc(F)cc(F)c3)c(C)c(=O)[nH]2)cc1 103299898 YTSHQJCAKPGZKK-GOSISDBHSA-N 413.449 4.313 30 1 HIEF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587041540 XGATUQKACQJGEJ-LBPRGKRZSA-N 409.309 4.180 30 1 HIEF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)cc1F 587147797 RUMAFUCAHMWOIW-UHFFFAOYSA-N 423.451 4.453 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(C)C)c(C#N)c2F)N1 587713121 BDVUORNJDMWQEQ-DGIBIBHMSA-N 406.274 4.289 30 1 HIEF C#Cc1ccc(Cl)cc1-c1ccn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)c1 1772621717 QDWJWQDKOZZAQW-CQSZACIVSA-N 420.852 4.048 30 1 HIEF CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2F)cc1 1857744787 AKWJTOWXSCKROC-SSDVNMTOSA-N 404.536 4.099 30 1 HIEF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 2356320595 SQLIUCAXJYQFID-QAHQDLQKSA-N 423.391 4.458 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@@H](C=CC=Cc1cccc(O)c1C(=O)OC)[C@@H](C)OC 2356389358 SMNPDFWLUMKFBS-IIZJSDIPSA-N 414.498 4.092 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@H](O)C=C(C)C)[C@H](C)C1=O 2356641668 YHFPMZZFCMHQCT-GPQLQYNLSA-N 406.563 4.467 30 1 HIEF COc1ccccc1CC1=C(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)CCCC1=O 13587291 COEVDPWUZRPZIC-MRXNPFEDSA-N 417.509 4.217 30 1 HIEF CS/C(=N\C(=O)c1cnc2ccccc2c1)NC(=O)c1cnc2ccccc2c1 66076339 BTMAKLVIXGPYOH-UHFFFAOYSA-N 400.463 4.072 30 1 HIEF C1#CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NC1 96927147 WCBVNBAHXRISHS-UHFFFAOYSA-P 408.549 4.279 30 1 HIEF O=C1N/C(=N\c2nnc(-c3ccc(F)cc3)s2)S/C1=C\c1ccccc1F 96932924 ZKYPXOHOGMLSTR-ZROIWOOFSA-N 400.435 4.375 30 1 HIEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(C#N)c2[nH]1 587140074 BFUQGZZWLFEGIX-QGZVFWFLSA-N 420.897 4.293 30 1 HIEF COC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587811513 NQHMHCLXPQYLKS-BIBXISHDSA-N 402.263 4.093 30 1 HIEF CCOC(=O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883321 GOCPMMJSHIZEBW-XFXZXTDPSA-N 416.304 4.280 30 1 HIEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)[C@H](C)C1=O 2356506503 LUSZELLFBWUVBI-IRFCIJBXSA-N 406.563 4.467 30 1 HIEF CC1=C2C(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 2356646657 KLTPAUQDYRELPI-BZWLSHQUSA-N 423.597 4.389 30 1 HIEF Cc1cc(C)c2cc3c(nc2c1)S/C(=N\CC(C)C)N(CCN1CCOCC1)C3 101587605 JDUMWPGMGCMAPI-VHXPQNKSSA-N 412.603 4.104 30 3 HIEF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)NCCC#N)cc1 4043391 JNFKDQOCPUQVLZ-UPVQGACJSA-N 412.493 4.027 30 1 HIEF COc1ccc(Nc2nc(CN3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1 22785855 WILWNSGKTPAIAO-UHFFFAOYSA-N 419.554 4.085 30 1 HIEF C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5 26733516 BBXYTWYGJXPWTP-IFKAHUTRSA-N 415.489 4.004 30 1 HIEF CCCCCCCCCCCCCC(=O)OC[C@@]1(CO)C/C(=C\C(=O)OC)CO1 34800466 UJWNKQHYTRYFHD-FIWMFUAISA-N 412.567 4.482 30 1 HIEF COC(=O)C[C@H](c1ccc(C#N)cc1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159754 KOLKOMBMURXIPR-FYYLOGMGSA-N 407.514 4.029 30 1 HIEF CC(C)C(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 253793341 WQRLJNLBZCBCAP-COMCOZEHSA-N 414.542 4.082 30 1 HIEF Brc1cncc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911472 YZKDCAFAOJCDII-GOSISDBHSA-N 406.324 4.370 30 1 HIEF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cccc(C#N)c3[nH]2)ccc1Cl 586962993 DEDIGTBZCHQXRZ-UHFFFAOYSA-N 422.901 4.219 30 1 HIEF C=CCn1ncc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)c(Cl)c1=O 587865081 QCOKBXJZVZLMHR-UHFFFAOYSA-N 424.810 4.353 30 1 HIEF C=C(C)C(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886166 JYVFARZJWGEKTG-UHFFFAOYSA-N 401.293 4.218 30 1 HIEF C=CCC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C(=O)C[C@@]13C2 2356538023 OQKHZRSIRIZAAU-OPPMNCSXSA-N 400.515 4.317 30 1 HIEF CCOC(=O)c1sc(/N=C/c2c(C)nn(-c3ccc(C)cc3)c2O)c(C#N)c1C 6595126 HAKWFWLJGRVQBZ-FOKLQQMPSA-N 408.483 4.364 30 1 HIEF CCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 43470158 FQKHCXJBKHKDGT-FYYLOGMGSA-N 416.470 4.458 30 1 HIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCN(c4ccccc4)CC3)cn2)c1 72185408 RGVNVUBSCCGWRL-LCUIJRPUSA-N 402.498 4.449 30 1 HIEF C[C@H](O)[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337693 OJXPUMBPRCHNFL-PINLKFFASA-N 403.409 4.038 30 1 HIEF C=CCN(CC=C)Cc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587430936 WSDNDOQGPQPTJZ-CJFMBICVSA-N 405.494 4.367 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793131 QIKZBEGEYSCIIF-FVINQWEUSA-N 418.310 4.427 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(CS(C)(=O)=O)c(OC)ccc2c1 587917722 RLYJKRIMFHQLSA-UHFFFAOYSA-N 414.910 4.455 30 1 HIEF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCC#N 4153288 XFEZMLFIOWSQFP-LADGPHEKSA-N 413.477 4.360 30 1 HIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3F)cc2)c1 100101500 TWLVLZKIWZMGSQ-UBRQYEGLSA-N 412.468 4.336 30 1 HIEF N#Cc1cc(Br)c2[nH]c(-c3nc(Cl)cnc3Br)nc2c1 587005249 DXNFTLKMTZCQIB-UHFFFAOYSA-N 413.460 4.070 30 1 HIEF Cc1cc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125388 PYAGQXACLFRBAX-UHFFFAOYSA-N 414.796 4.325 30 1 HIEF C#CCOc1c(CC=C)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587442071 OCZVAVHNEVWNRV-NTKDMRAZSA-N 404.462 4.323 30 1 HIEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2Oc2nc(N)c(C#N)cc21 587468876 DZYSZZYBSMIHLD-DEOSSOPVSA-N 413.433 4.208 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587479671 UNYJWYYVQSAULM-IQMFZBJNSA-N 414.502 4.219 30 1 HIEF COc1cc(OC)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572546 VVUVKLGACWCDAP-QPPBQGQZSA-N 417.417 4.180 30 1 HIEF C=C(C)[C@@H]1COc2c(C)cc3oc4c(C[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@H]1O 38190880 JQICHFPFNAEVIG-LFRPXUGBSA-N 422.477 4.298 30 1 HIEF biogenic O/N=C(\NC[C@H]1CCCO1)c1cccnc1Oc1ccccc1OCc1ccccc1 72141463 TTXMLOCRRUMJST-LJQANCHMSA-N 419.481 4.357 30 1 HIEF O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1 84739532 OOVLESDFZLVIIO-DARPEHSRSA-N 400.394 4.206 30 1 HIEF COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1 95594868 JKDVQSBZXOTCNO-UHFFFAOYSA-N 416.481 4.218 30 1 HIEF in-vitro N#Cc1ccc2c(c1)CN(CCCCCCNC(=O)c1cc3ccccc3[nH]1)CC2 473131294 OAOKHNQFAVXTFS-UHFFFAOYSA-N 400.526 4.388 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)ccc(C#N)c2N(C)C)N1 587718818 JSNQFCDKDRYZCT-MGNBDDOMSA-N 406.274 4.289 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892512 JKRMJIAHGWWJRE-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF CCn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896438 UFDKSMPRJYLQDF-UHFFFAOYSA-N 404.272 4.213 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O 587901424 BWQVBFCECREPOO-LJQANCHMSA-N 415.873 4.399 30 1 HIEF Cc1cc2c(cc1Cl)[C@@]1(NCCc3cccc(-c4ccccc4)c31)[C@H](C=O)C(=O)O2 962665395 HVPKIZWKDWWDOM-CJFMBICVSA-N 417.892 4.439 30 1 HIEF C=CC[C@@]12C[C@H](OC)C(=O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(=C)C 2356338126 NSIIXMNLFMUKHP-NCPCUWJFSA-N 414.498 4.003 30 1 HIEF CC(C)C=C[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 2356445370 ACZCILMNXPHLSP-AEZYOICDSA-N 418.618 4.287 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@@H](OC(=O)C(C)=CC)[C@]21C 2356638753 PJBKSBHTBDKPOF-KAUOJLPMSA-N 418.574 4.381 30 1 HIEF C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](CCCO)[C@@H](OCC)O1 13634580 OUNGIMNMUSZHJY-ZWOKBUDYSA-N 414.420 4.184 30 3 HIEF N#C[C@H](c1cccnc1)N1CCN(C(=O)[C@H](CCc2ccccc2)c2ccccc2)CC1 13729053 KNNTZDWZRCXKKM-CLJLJLNGSA-N 424.548 4.207 30 1 HIEF COc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@H]2CO)cc1 95871893 GNZKTJGPQVQFBU-SGNDLWITSA-N 419.525 4.057 30 1 HIEF COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568699 ISEJFPXRCNHHRM-TVVUZDRGSA-N 423.465 4.232 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc3c2OCCO3)N1 587732762 MOEVSVZHRXPQGH-YUNKPMOVSA-N 417.278 4.051 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)ncc2c1F 587895132 CPFWZWNCZBSGBP-UHFFFAOYSA-N 422.674 4.440 30 1 HIEF CCOC(=O)c1c(-c2ccccc2)n2c3ccccc3c(=O)n2c2ccc(C#N)cc12 1911582772 WLMILOUQYNZKQD-UHFFFAOYSA-N 407.429 4.421 30 1 HIEF C=C[C@@H]1CC[C@@H]2[C@@H]3[C@H](OC(C)=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356572672 IZVLVRXBACPBKU-XRRGIOPTSA-N 416.558 4.196 30 1 HIEF N#C[C@H](C(=O)COC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 13043467 YAYKQOIBRQFBIL-GOSISDBHSA-N 415.474 4.228 30 1 HIEF CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C([C@H](C)COC(C)=O)=C(O)C2=O 86004276 OHCSQGHHDTUPPF-OETGUIPGSA-N 418.530 4.088 30 1 HIEF biogenic,in-vitro CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(N(C)C)cc2)cc1OC 169308642 KZVYHRHYCJDLKQ-MRXNPFEDSA-N 415.541 4.100 30 1 HIEF CCOc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1 473201069 SOUWPUXIORMEEX-UHFFFAOYSA-N 413.430 4.084 30 1 HIEF N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1C#N 587026572 LPXMRWADVDPHTH-LPTQZCDUSA-N 415.522 4.443 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587500 GTNMSJWFZYFLFU-GBXCKJPGSA-N 416.433 4.311 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2cnc3ccccc3n2)N1 587777898 JOLCBARYMMHEDR-QRVQBPJGSA-N 414.278 4.089 30 1 HIEF CC1(C)C[C@@H](O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884518 NVZLBCXNPQYRJV-LJQANCHMSA-N 418.320 4.298 30 1 HIEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(C(F)(F)F)cc2)cc1)NO 59275926 OAFAYUUSNNESDV-OGQSDRRVSA-N 416.399 4.043 30 1 HIEF Nc1cc(OC(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892074 XPURQGOJZJMLBR-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-c2ncon2)cc1F 587893986 NOTPDLMKPBGRTH-UHFFFAOYSA-N 418.255 4.087 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(C(=O)O)cc1Cl 587896425 NEDYJULSARCTAF-UHFFFAOYSA-N 402.686 4.117 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(C(=O)O)sc12 587899251 YMZMQFUFGWHSDC-UHFFFAOYSA-N 419.289 4.012 30 1 HIEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 2356364246 RITHZLARCPVPNP-MTPDAKBKSA-N 400.471 4.020 30 1 HIEF CC(=O)OCC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2[C@@H]1O 2356486408 RENHHCMPSDDNOZ-SMIHKQSGSA-N 402.531 4.366 30 1 HIEF CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=CC(C)(C)OC1=O 2356598307 MANRNIGLLXPOCY-HLAWJBBLSA-N 419.562 4.093 30 1 HIEF Cc1cc(F)ccc1C(=NOCCN1CCCC[C@@H]1C(=O)O)c1ccc(F)cc1C 27089781 UVCNPTHECOWEEF-OAQYLSRUSA-N 416.468 4.290 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNCC(C)C)c(OC)c1 44280299 IZUXLGHIIBYYEH-NRFANRHFSA-N 422.610 4.047 30 1 HIEF CC(=O)C1=CC[C@@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]23CO)[C@H]1C=O 49053320 OGLFTTHUASEWEH-NDUDJFAUSA-N 416.602 4.329 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 66111634 CSXHYOYJJPAIMO-CTNGQTDRSA-N 423.896 4.422 30 1 HIEF O=C1C=CC(=Nc2nc(O)c(-c3c(O)[nH]c4ccc(Br)cc34)s2)C=C1 82055865 MWIHGKLAYWOOQG-UHFFFAOYSA-N 416.256 4.233 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 587230926 OOMBZONOVJBBTH-UHFFFAOYSA-N 405.259 4.266 30 1 HIEF CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)CC)c1 1857605998 HZIVYLGDVOIEJK-CCEZHUSRSA-N 410.470 4.484 30 1 HIEF C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356306303 KAMUTWKVVVPQOA-XCJADPKXSA-N 404.547 4.340 30 1 HIEF CCCCC=C[C@H](C)C=CC=C(C)[C@@H]1[C@@H](OC(C)=O)C=C(COCC)C(=O)[C@@H]1O 2356785811 XQZWTTZTWBNIEU-KBABAZTHSA-N 404.547 4.326 30 1 HIEF COc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)C[C@@H]4C)cc3)CCCC2=O)cc1 27314192 YQVCJOSWJLDELB-INIZCTEOSA-N 417.509 4.217 30 1 HIEF C=CCN1C[C@H]2c3[nH]c4ccccc4c3C[C@@H]1CN2Cc1ccc(OC)cc1OC 40953277 FTZCPWKLEAUZFH-JPYJTQIMSA-N 403.526 4.155 30 1 HIEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(C(F)(F)F)CC3)[C@@H]2CC1 84723638 KFLGQYFSIFGDNS-JOYPKHALSA-N 401.469 4.096 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)/C=C\[C@@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 253952066 XHYWPKBCOYBKDD-KPRWWGDJSA-N 420.546 4.271 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)cc1Cl 473198603 SFRUARGFVFOARG-UHFFFAOYSA-N 421.812 4.478 30 1 HIEF CC(C)n1c(N)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886918 VJSDBNCNEKLAJB-UHFFFAOYSA-N 415.324 4.217 30 1 HIEF Cc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890054 MTRZNHCRDNWBON-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF COc1ccc(Cl)cc1C#CCc1ccc(S(C)(=O)=O)cc1C(F)(F)F 587913888 MOZZDSXYFWUPSB-UHFFFAOYSA-N 402.821 4.365 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)ccc1Cl 102136395 GVGXZBYYIKEWGT-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF Cc1cccc(-c2[nH]c(CNc3ccc(CC#N)cc3)nc2-c2ccc3ncnn3c2)n1 113388129 KIYHEWNYTKPFKW-UHFFFAOYSA-N 420.480 4.168 30 1 HIEF C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@H]4[C@]5(CCC[C@@]4(C)C(=O)O)O[C@@]25CC[C@@H]1C3 525915254 PXIPKTGYZHWPMS-JGGGBKTFSA-N 402.531 4.493 30 1 HIEF biogenic COC1=CC(=O)c2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587812700 RKMUZWRFPLDCLT-BIBXISHDSA-N 402.263 4.093 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCC(c3ccccc3)CC1)=C\CC[C@@]1(C)O[C@@H]21 1772643488 YNZTZRMRBKZFGV-DKQNMDDYSA-N 421.537 4.148 30 1 HIEF C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](CCCO)[C@H](OCC)O1 13634548 OUNGIMNMUSZHJY-MBOZVWFJSA-N 414.420 4.184 30 3 HIEF CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2-c2cc(F)cc(F)c2)cc1 28883708 PQLZSKJCYNDTKM-UHFFFAOYSA-N 409.364 4.030 30 1 HIEF O=C(O)C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2Cl)N(c2ccccc2)C1=O 29038221 PIFAVAPRZQXXCT-GIMGGBHWSA-N 422.293 4.307 30 1 HIEF CC[C@@H]1CC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40567539 XAUORIVWBCJWGF-JDNHERCYSA-N 406.251 4.222 30 1 HIEF Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1 49113620 OMPKMRAERQQDRQ-DGXIYAMASA-N 416.525 4.311 30 1 HIEF COc1ccc(-c2cc(-c3cn(C)c4ccccc34)nc(N)c2C#N)c(OC)c1OC 72176942 XRYULEPIBQMMRX-UHFFFAOYSA-N 414.465 4.387 30 1 HIEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)NCC#N 82065288 KPEATEJDDPIJSG-IBGZPJMESA-N 417.431 4.157 30 1 HIEF C=C[C@@]1(C)CC[C@]2(O)[C@@H](CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)CC(=O)OC)C1 96907198 XDJJITKEIQBIQA-PPIWZOICSA-N 406.563 4.423 30 1 HIEF COc1ccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c(OC)c1 299819359 BUHKKZVMLZKIJC-UCQKPKSFSA-N 409.482 4.185 30 1 HIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(O)cc2)n1 473118002 JSUCTDFKLMNKJR-UHFFFAOYSA-N 406.467 4.194 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc([N+](=O)[O-])cc2)N1 587748630 ASVNKBRZPUPCPX-LOTHZSBOSA-N 407.239 4.054 30 1 HIEF COc1ccc2c(c1)[C@@]1(C=CN2CC#N)c2ccsc2CCN1Cc1cccnc1 962998013 NPZQARPFCPTJHD-XMMPIXPASA-N 414.534 4.311 30 1 HIEF COc1cccc([C@H]2C3=C(Nc4ccccc4S2(=O)=O)c2ccccc2C3=O)c1 1857586039 ODPLAIGKRJGRCO-QHCPKHFHSA-N 403.459 4.243 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC[C@@H]2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@H](C)[C@]1(O)C2=O 2356409163 AYOLWPDKLHMJJC-JSJUFTMVSA-N 414.542 4.055 30 1 HIEF O=C1C[C@@H](c2ccccc2)c2c(O)cc(O)c(C(=O)/C=C/c3ccc(O)cc3)c2O1 13397197 FWYBHSPKZODKKZ-YRYLYKBFSA-N 402.402 4.141 30 1 HIEF O=C(C[n+]1ccccc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 26675066 GJXMRHQTSZKHEB-UHFFFAOYSA-O 419.892 4.050 30 1 HIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H](C[C@@](C)(O)[C@@H](O)CC[C@@]3(C)OC(=O)CCC)[C@@H]12 34361172 BINCEVTZTUULDQ-CZUQRHFMSA-N 408.579 4.006 30 1 HIEF CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccc(Br)cc2)n1 49111806 HEMFJVTWWSDKBH-REZTVBANSA-N 408.350 4.458 30 1 HIEF COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F 58650239 IOTPZQVXYNGZSS-MRXNPFEDSA-N 422.384 4.272 30 1 HIEF in-vitro CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(C#N)cc2)C1 82154499 DVLZMDOMFHRZIV-SJORKVTESA-N 403.530 4.488 30 1 HIEF C=CCOC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342798 HHRIQXPKPSSSIO-FQEVSTJZSA-N 411.429 4.047 30 1 HIEF CCOc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCCN2 587885707 BSWKVOXLLMEUEE-UHFFFAOYSA-N 417.336 4.461 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1F 587892511 JIGIRNKIZGKFTM-UHFFFAOYSA-N 419.205 4.444 30 1 HIEF COc1cccc(NC(=O)CN2C(=O)/C(=N\c3cc(C)ccc3C)c3ccccc32)c1 1911582683 NUVMZVXBWRZVRA-PNHLSOANSA-N 413.477 4.418 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@@H]2O[C@]21C 2356705395 LRMWKBJDHOHUEZ-IYNRYGRNSA-N 402.575 4.032 30 1 HIEF COC(=O)[C@H]1CC=CC[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28353295 NQMORFTYVLNGOV-UXHICEINSA-N 418.497 4.077 30 1 HIEF C[C@@]12C(=O)C=C[C@@]3(C)COC(=C[C@]4(C)[C@]15O[C@H]5C[C@@]1(C)[C@H](c5ccoc5)C[C@H]5O[C@]514)[C@H]23 255206332 DKRNHKHLCBAACU-DLBJSCNKSA-N 420.505 4.154 30 1 HIEF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587518005 YRFGAMFQMUZWBF-BXKMTCNYSA-N 410.514 4.440 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1O 587892401 GODFGSFFYXOGCX-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@@]2(NCCc3cc(C)c(F)cc32)[C@H](C(C)(C)C)C1=O 962088158 CVYCDZGGQSVTQS-RDPSFJRHSA-N 401.522 4.236 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H]1C(=O)C(OC)=C[C@]1(O)C(=O)OCC 2356826490 HXTVVQQOFAUZGH-VDSGFHQDSA-N 404.547 4.199 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207554 LRSHZOKZKASEDM-AEFFLSMTSA-N 406.244 4.254 30 1 HIEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)c1ccc(Cl)s1 82065051 CFZMBWNENITWLF-JKSUJKDBSA-N 419.934 4.423 30 1 HIEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)n(CC(F)(F)F)c1C)[C@@H](C2)C3=O 587419576 GWTALDZPKPQSNT-OXJNMPFZSA-N 404.388 4.232 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2cnc3ccccc3n2)N1 587779067 PYLKDSDFOZAJLH-POEZALAKSA-N 414.278 4.089 30 1 HIEF N#CC[C@]1(c2cccc(C#N)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961841 WLKQHPBNFQWQAZ-JOCHJYFZSA-N 411.427 4.386 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@]3(O)C[C@@]2(C)CC[C@@H]2[C@@H]3CC2(C)C)cc1 102933123 BSQVUDMFVHHRDL-RSPVUMNJSA-N 404.576 4.007 30 1 HIEF Oc1ccccc1/C=N/[C@@H]1Oc2ccccc2C[C@H]1c1noc(-c2ccccc2O)n1 103190008 MEOFSNXEMDQWQG-WSFQPDPBSA-N 413.433 4.312 30 1 HIEF CCOC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253685730 LRSXFYOAJNXUJV-WMEFANMASA-N 424.537 4.015 30 1 HIEF Nc1c(F)cc(Cl)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891629 CWGOPAOVKAFVDD-UHFFFAOYSA-N 403.643 4.218 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ncc(I)cc12 587917635 NXHYUWJHQJODFA-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(O)cc45)[C@H]3C[C@@H]12 2356581360 SYOZIQWKUALTLK-CPNMWRESSA-N 408.542 4.320 30 1 HIEF Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)ccc3O)cc2)n1 992560 XCCUSEOASDERON-SRZZPIQSSA-N 416.890 4.004 30 1 HIEF N#Cc1cc(Br)c2[nH]c(-c3cc(Br)cc(C=O)c3)nc2c1 586981026 DHERBGLMLOKQRO-UHFFFAOYSA-N 405.049 4.439 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Br)nc1N 587910441 ATCFKCPBCDDYLQ-UHFFFAOYSA-N 416.500 4.251 30 1 HIEF Cc1ccc(C(=O)Nc2ccc3c(c2)/C(=C2/Nc4ccccc4/C2=N\O)C(=O)N3)cc1 653856806 AJRHRTCKQYIHHC-NXGRKYSHSA-N 410.433 4.215 30 1 HIEF COc1cc(C(=O)C=C(O)c2ccc3c(c2)OCO3)c(OC)c2c1OC(C)(C)C=C2 2356622195 BHXMKOWAHQATKJ-UHFFFAOYSA-N 410.422 4.399 30 1 HIEF CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1/C=C(/C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 40394280 NOLWVVAWLQNHLJ-HTSMBKAXSA-N 420.546 4.005 30 1 HIEF CC(C)CN(C)c1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82160138 REULEUOPFOPBGT-QZTJIDSGSA-N 405.546 4.226 30 1 HIEF COC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)N[C@H](/C=C/C1CC1)[C@@H](O)Cc1ccccc1 95808724 JZCJGNQYQMYIDU-NOXVNSLBSA-N 420.513 4.241 30 1 HIEF COc1ccc(C)n2nc(CCc3nc(-c4cccs4)cn3CCCC#N)nc12 117853523 WTNIWJOIJQYMCT-UHFFFAOYSA-N 406.515 4.060 30 1 HIEF CC(=O)O[C@H]1C[C@]2(O[C@H]2C[C@@]2(C)[C@@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 169307963 HZLOGZGIGYPTFC-QTNLEVLHSA-N 406.519 4.122 30 1 HIEF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC#N 587732338 LHFJLCWWJWHROI-JEOXALJRSA-N 405.267 4.123 30 1 HIEF CC1CCN(c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccn2)CC1 587883832 AGOQTINSOGWXKZ-UHFFFAOYSA-N 416.352 4.335 30 1 HIEF N#C[C@H](c1cccs1)[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186727 LDWXQUWWFYTDMR-OSQNNJELSA-N 400.809 4.368 30 1 HIEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(N)CC1(F)F 1772600508 QSPXDRZNKJEHEU-UCCIQRKVSA-N 423.463 4.184 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C1=C(C2=O)[C@@H]2O[C@@H](C)[C@H](C)c3c(C)c(O)cc(c32)O1 2356417809 MYKUBENCMVPBLA-QRDANEJZSA-N 412.482 4.207 30 1 HIEF C=C1CCC[C@]23OC4=C(C[C@]2(C)[C@H](C)CC[C@]13C)C(=O)O[C@]4(CC(=O)OC)OC 14954225 IFHCIGWAGHBGMM-CCEOMQLWSA-N 404.503 4.045 30 1 HIEF biogenic NC(N)=NC(=O)Cn1c(-c2cccc(Cl)c2)ccc1-c1cccc2ccccc12 29040134 YETULVVIZIRLJH-UHFFFAOYSA-N 402.885 4.429 30 1 HIEF COc1ccc([C@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)cc1CSc1ccccn1 169690900 GIVRNECOOQLPON-DNVCBOLYSA-N 405.483 4.055 30 1 HIEF CCOc1ccccc1[C@@](N)(c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(F)(F)F 587093435 UJYVMAPBQYHTOJ-MRXNPFEDSA-N 407.289 4.283 30 1 HIEF CCOC(=O)/C=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882434 ZONSPDWTNJDRTJ-DHZHZOJOSA-N 416.304 4.280 30 1 HIEF COc1cc(C[C@@H](O)c2cccc(-c3ccc(C#N)cc3)c2)c([N+](=O)[O-])cc1OC 653717501 ZYCSRGBVWVRZLP-OAQYLSRUSA-N 404.422 4.427 30 1 HIEF COC1=CC(=O)[C@]2(C=C1C(C)(C)C)N[C@@H](C)Cc1ccc(F)c(Br)c12 587814486 ZVTDXLJDZFMUHK-YBTHPKLGSA-N 408.311 4.403 30 1 HIEF Cn1cccc1CN1CCc2sccc2[C@]1(CC#N)c1ccc(-n2cccn2)cc1 962376287 VKZCNPRMGPNQLZ-DEOSSOPVSA-N 413.550 4.488 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccc3ccccc3c2)ccc1-c1ccccc1Cl 29039657 SAKDXBNZUNWNTM-UHFFFAOYSA-N 402.885 4.429 30 1 HIEF COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1OC 72103502 FZMPCPCUYOSZSA-UHFFFAOYSA-N 407.470 4.434 30 1 HIEF COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3ccc(O)c(OC)c3c1O)C2=O 84705156 YPEZMNAMMYQHII-UHFFFAOYSA-N 404.418 4.348 30 1 HIEF OC[C@H]1Nc2ccc(C#Cc3ccc(F)cc3)cc2[C@H]2[C@@H]1CCN2Cc1nccs1 95877805 MQXKQKLGISQFJT-ZFJSRUIDSA-N 419.525 4.032 30 1 HIEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1 169312709 DLUAFSCYEFOLDR-YCRREMRBSA-N 413.380 4.353 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](C/C=C(/C)CC/C=C(\C)C/C=C\C(C)(C)O)[C@@H](C)C1=O 238787709 LUSZELLFBWUVBI-BRQMXALKSA-N 406.563 4.467 30 1 HIEF C=CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587340343 SHQABIHZDBTFIB-DHLKQENFSA-N 415.420 4.318 30 1 HIEF N#Cc1c(N)sc2c1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615966 AKFKMFZOLXHPBH-VGOFRKELSA-N 404.447 4.101 30 1 HIEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3C(F)(F)F)cc2)[C@H]1CO 1772579438 TVXHDOZEZLJPQL-AQNXPRMDSA-N 417.431 4.144 30 1 HIEF O=C(CC1CCCCC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857541908 RSVDOQRQHCVNDT-OAQYLSRUSA-N 420.431 4.404 30 1 HIEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@@H]12 2356717558 ULUIYCOUZXIMPX-TZRRMPRUSA-N 402.531 4.366 30 1 HIEF O=c1c2sc(=S)n(-c3ccc(F)cc3)c2ncn1/N=C/c1ccc(F)cc1F 1866584 GAGZGMOACDAWNN-LIMNOBDPSA-N 418.425 4.278 30 1 HIEF CO/N=C/c1cc(C)c(OCCCCCN2CCN(c3ccncc3)C2=O)c(C)c1 28389165 QQEKXHKBBAKKNT-KOEQRZSOSA-N 410.518 4.170 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 66111636 CSXHYOYJJPAIMO-TZIWHRDSSA-N 423.896 4.422 30 1 HIEF CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C#N)c1 71329645 CHSJKLUHWQMDJL-UHFFFAOYSA-N 420.416 4.313 30 1 HIEF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3(C#N)CC3)cc2F)n1 142136268 JFXSCMIHLRBCQX-KBXCAEBGSA-N 409.465 4.325 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186340 IDPMOXJPJCYKSU-UHFFFAOYSA-N 419.613 4.007 30 1 HIEF CC(C)CNC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880071 PFYOIWBDDQVACW-UHFFFAOYSA-N 417.336 4.090 30 1 HIEF OCCCCC#Cc1cncc(OC[C@@]2(Cc3cccc(Cl)c3)CCCNC2)c1 1857559152 RQBDAGWRIWBGRM-XMMPIXPASA-N 412.961 4.240 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@H]2c1ccccc1Cl 66123573 SDWZTYCDQNBWEY-PZJWPPBQSA-N 423.896 4.422 30 1 HIEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 103993190 FOMDYFPLACTHHX-CIJMEZBMSA-N 420.303 4.447 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)/C=C\[C@@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169358063 XHYWPKBCOYBKDD-GSUSNHHHSA-N 420.546 4.271 30 1 HIEF N#Cc1cc2c(nc1N)Oc1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587510572 LQIUPLIJQGUFNZ-VWLOTQADSA-N 409.445 4.429 30 1 HIEF Cc1ccnc([C@@]2(c3ccc(C#N)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962728334 DTLKNFJVVVWAGO-REWPJTCUSA-N 421.422 4.199 30 1 HIEF CCCCCCCCC[C@@H](O)[C@H](C)[C@H](O)[C@H](/C=C(\C)C1=CC(=O)[C@H](C)CO1)CO 38139758 ADFGPUQIUWRSQJ-BUCUUMQOSA-N 410.595 4.159 30 1 HIEF COCCn1c(-c2cccc(Cl)c2)nn(-c2ccc([N+](=O)[O-])cc2C#N)c1=S 45335221 JUCSQTYTQYOIKE-UHFFFAOYSA-N 415.862 4.150 30 1 HIEF CC(C)(C)C(=O)OC[C@@]1(CO)C/C(=C\CCCCCCCCCCC=O)C(=O)O1 45394021 JGLVKZVWVLTNNE-YHSGTQGLSA-N 410.551 4.280 30 1 HIEF CCCc1cc(N2CCC=N2)ccc1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1 49112228 ZCSFAVIUEZASJD-UHFFFAOYSA-N 418.419 4.331 30 1 HIEF CCOc1ccccc1C(=O)C1=C(O)C(=O)N(C[C@H](C)O)[C@@H]1c1ccc(C(C)C)cc1 71315812 WZLWEWPBYALHJR-KSFYIVLOSA-N 423.509 4.168 30 1 HIEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2cccnc2)c(OC)c2c1C(=O)C=CC2=O 72177750 JMTMGKLOKVNMRX-LJQANCHMSA-N 421.449 4.288 30 1 HIEF COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(C)Cc3ccccc3)n2)cc1 82067196 HVKTZDCKHXALQU-INIZCTEOSA-N 404.474 4.023 30 1 HIEF CC(C)CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884220 IJCIFQQYLCQPLI-UHFFFAOYSA-N 417.336 4.090 30 1 HIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587892101 YHMLLEAAHVBDPW-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)Nc2ccccc2)cc1 13740768 CIZRYSKNRLNVSU-UHFFFAOYSA-N 422.488 4.124 30 1 HIEF 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(C)o1 19727407 GQVJCKBBXNGZDU-AOINJBJFSA-N 415.486 4.383 30 1 HIEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCCF)c(C#N)c2)s1 38147471 XBSCAVGNNOPCEJ-UHFFFAOYSA-N 411.458 4.418 30 1 HIEF Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)C)nc2c1C#N 58568844 STQDOVMKDJJHHK-SFHVURJKSA-N 402.546 4.014 30 1 HIEF CC(C)(O)C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587614118 QWDVDMBOAGEROH-UGKGYDQZSA-N 406.459 4.279 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(C(=O)O)oc12 587886117 COSHKWBWRNJJOW-UHFFFAOYSA-N 416.260 4.457 30 1 HIEF CCOCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1/C=C/C(=O)O 587902063 HNYRAFYWVOOVAH-YRNVUSSQSA-N 400.858 4.262 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1 587919147 HKYVZJUIXWFVBK-UHFFFAOYSA-N 412.898 4.131 30 1 HIEF CC(=O)c1ccc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cc1 1857592298 MQZIBEVJCXGIDG-AWEZNQCLSA-N 406.873 4.096 30 1 HIEF COC(=O)[C@H](CCC#CC=C(Cl)Cl)[C@H](CCCC#CC=CCl)NC(C)=O 2356716713 VRCCZDSYIXKCQV-SJORKVTESA-N 418.748 4.309 30 1 HIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2ccc(F)cc2)[C@H]1CO 95667210 CLWMPTANBPMUQK-SGNDLWITSA-N 400.453 4.294 30 1 HIEF O=C1C(Nc2ccccc2)=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169341200 QRQMCRTZQGXCKF-UHFFFAOYSA-N 409.489 4.212 30 1 HIEF 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(C)=O 238746228 NBNQZOYMSZEVNS-CZRCWOFFSA-N 406.563 4.420 30 1 HIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(CCC#N)c1 587882946 OZGYRVYWFPMORQ-UHFFFAOYSA-N 401.293 4.169 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cnc1Br 587895108 CKFVTDQXPKXSAY-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF O=C1Nc2ccc(NC(=O)c3ccc(F)cc3)cc2/C1=C1/Nc2ccccc2/C1=N\O 653850063 HNDDKCMMUKHMOJ-NZYJOVLSSA-N 414.396 4.045 30 1 HIEF COc1cc(/C=C/C(=O)c2cccs2)ccc1Oc1nnnn1-c1ccccc1 1857566970 KZYJYIDHZCLXDY-PKNBQFBNSA-N 404.451 4.421 30 1 HIEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@H](C)[C@H](OC(=O)CCC)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C1 2356437621 ZVNPGFHUFODMEX-QYDNBXDHSA-N 404.547 4.088 30 1 HIEF COC(=O)[C@H](Cc1ccccc1)Oc1ccc2c(c1)C(=O)C(=O)C=C2c1ccccc1 13443935 RRBLJFPOJPPJSJ-DEOSSOPVSA-N 412.441 4.047 30 1 HIEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(=O)C(C)C 38991206 QDFSKIHAXHAIPO-GCNAJEMESA-N 420.546 4.068 30 1 HIEF N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1 149921622 BZPDPMRSUULMIB-QGZVFWFLSA-N 422.819 4.118 30 1 HIEF C=CCc1cccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c12 586977219 ZOAVCRCBILRTQI-KRWDZBQOSA-N 402.292 4.119 30 1 HIEF CCc1cc(OCCc2nc(-c3ccc(C#N)cc3)oc2C)ncc1CCC(=O)O 1772580308 WYKMVJDPCICIAZ-UHFFFAOYSA-N 405.454 4.118 30 1 HIEF COc1ccc2cc1Oc1cc(ccc1OC)CC[C@@H](OS(C)(=O)=O)CCCC2 1857610178 QDLWDJVXFDIWEJ-SFHVURJKSA-N 420.527 4.500 30 1 HIEF CCC/N=C1\S/C(=C\c2ccc(CCC(=O)OC)cc2)C(=O)N1c1ccccc1O 1857764361 BVANTAFVDCHYQO-MONBMGCGSA-N 424.522 4.385 30 1 HIEF CCCCCCCCCC(=O)N(CCN(C)C)C[C@]1(C)Cc2ccccc2C(=O)N1 72183375 WGLUNLJVYNJMBU-VWLOTQADSA-N 415.622 4.262 30 1 HIEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C1 82159460 UUXQWADDANRURA-ZWKOTPCHSA-N 403.530 4.266 30 1 HIEF Cc1ccc([C@@H]2C/C(=N\N=C3/NC(=O)CS3)[C@@H](C)[C@@H](c3ccc(C)cc3)N2)cc1 169304905 HNDSGSZDBDIPTF-QIIAQYKASA-N 406.555 4.290 30 1 HIEF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CC#N 587572421 PFALOHSCDZLUMK-QPPBQGQZSA-N 401.418 4.344 30 1 HIEF N#CC[C@@]1(c2ccc(-n3cccn3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580503 IIQCRJAFILCYCF-RDGATRHJSA-N 423.428 4.349 30 1 HIEF Cc1nc2c(c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCCN2 587880288 IXLXBBPJTXITOT-UHFFFAOYSA-N 402.325 4.074 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCO2 587913387 SAMOICYPTHIABD-UHFFFAOYSA-N 400.862 4.277 30 1 HIEF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(F)cc1)(c1ccc(CC#N)s1)NCC2 962935855 NBJZHNJLGGGCFD-DEOSSOPVSA-N 419.525 4.093 30 1 HIEF COC1(c2nc3ccccc3s2)C=CC(=NS(=O)(=O)c2ccc(C)cc2)C=C1 6522617 PHIGURWOADLFSC-UHFFFAOYSA-N 410.520 4.402 30 1 HIEF COC1=C/C(=C2/C=C(OC)c3c(O)cc(C)cc3C2=O)C(=O)c2cc(C)cc(O)c21 15121605 HVSMANGMDQFHLH-BUHFOSPRSA-N 404.418 4.079 30 1 HIEF CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C/C(=N/O)c1ccc(Cl)cc1 58487634 DEZGDWWLRBEGSP-CLCOLTQESA-N 413.861 4.267 30 1 HIEF COc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(F)cc4)ncnc32)cc1 84739354 XICFKEOIMOMSQY-BHGWPJFGSA-N 408.462 4.131 30 1 HIEF N#Cc1cc(Br)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3)nc2c1 586996764 KBPCZZHRSQOUBH-CYBMUJFWSA-N 420.108 4.202 30 1 HIEF CC1=CC(=O)c2c(O)cccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587830981 GPPSRKZPETXYCP-YBTHPKLGSA-N 402.263 4.214 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc(C(=O)O)cc2c1 587886076 AOVFRFBRTPWFAO-UHFFFAOYSA-N 402.233 4.148 30 1 HIEF O=Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2s1 587899199 WLJKXZDQBGKJFS-UHFFFAOYSA-N 403.290 4.126 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 587918238 IAGXMXKPRCNMAO-UHFFFAOYSA-N 411.910 4.227 30 1 HIEF N#C[C@H](c1cccs1)[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930951 XGCFNPUWUHXJDT-DYXWJJEUSA-N 406.463 4.193 30 1 HIEF COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(COC(=N)N2)C2(CCC(OC)CC2)C3)c1 1772648616 HGMWSDRCFLAMIZ-VZTJNBFISA-N 417.509 4.115 30 1 HIEF O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccc(Cl)c(F)c4)ccc23)cc1 1857763104 OGMCGDBAZOAQHI-UHFFFAOYSA-N 424.819 4.394 30 1 HIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(F)c(Cl)cc3O2)cc1 1857771284 YYSUSAXHTNUMFA-HOCLYGCPSA-N 404.821 4.280 30 1 HIEF CC=C(C)C(=O)[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356321457 PBGZWRBVJMWXBT-SGBFVRMXSA-N 418.618 4.119 30 1 HIEF CC[C@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 66252082 AGKMNWUVCCQVOO-WMLDXEAASA-N 400.471 4.323 30 1 HIEF O=C(Nc1nccs1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573743 TUDQOXJMNNAYNE-YFKPBYRVSA-N 412.180 4.117 30 1 HIEF biogenic CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C3(CCCC3)O2)cc1 138256517 RSGRKGMCRNCVJN-UHFFFAOYSA-N 404.434 4.149 30 1 HIEF COc1ccccc1-c1c(C#N)cnc2cc(S(=O)(=O)Nc3nccs3)ccc12 215509744 AJMSKIHDFBXAAG-UHFFFAOYSA-N 422.491 4.039 30 1 HIEF COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3Cl)cc1)C2=O 473153251 ZMGFIAZUPJSBPJ-XKZIYDEJSA-N 422.888 4.447 30 1 HIEF CCn1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1 587344702 XYAJJEBLKFJCCJ-GGAORHGYSA-N 405.429 4.224 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844931 PLLVHCZDAUNJPL-NIVTXAMTSA-N 406.324 4.250 30 1 HIEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)[C@@H](C)C1=O 2356506509 LUSZELLFBWUVBI-SVFBPWRDSA-N 406.563 4.467 30 1 HIEF CC(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 2356525709 ZKMLHGBCVKDJBY-FUQJSADWSA-N 416.602 4.447 30 1 HIEF N#C[C@@H](C(=O)NCC1CCCCC1)c1nc2ccccc2nc1N1CCCCCC1 95582936 CPFOSCMMCRNBDE-LJQANCHMSA-N 405.546 4.314 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccc(OC)c4OC)[C@@H]3C[C@H]12 103223717 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COc1ccc2c(c1OC)[C@]1(/C(=C(/N)C(C)(C)C)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962640865 RZEIIDWKXPRPDD-IDGQSFJISA-N 420.553 4.279 30 1 HIEF COc1ccc(COc2cc(OC[C@@H]3CO3)cc3oc4ccccc4c(=O)c23)cc1 1772573478 NDZJOBKJBQEKDO-GOSISDBHSA-N 404.418 4.311 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccc(C)c1)=CCC[C@@]1(C)O[C@@H]21 1857587758 OKNNBXBBXQGDJT-QXUQSBLGSA-N 408.494 4.307 30 1 HIEF CC(=O)OC[C@H]1[C@@H]([C@@H]2C(=O)C=C[C@H]2C)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356470604 HFGVWWLMUPWMCM-SMLKQTAFSA-N 402.531 4.427 30 1 HIEF C=C[C@]1(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1OC(C)=O 2356501852 OXLXWJXULUVNMW-PJWUYVQRSA-N 404.547 4.484 30 1 HIEF O=C(OCC#CCSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(F)cc1 36381529 ROZAOLPNSDRBJF-UHFFFAOYSA-N 407.426 4.310 30 1 HIEF N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H](O)CO)n2)cc1 114592490 IBYVOVYCXRENLI-LJQANCHMSA-N 400.356 4.457 30 1 HIEF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C#N)cc(Cl)c2[nH]1 586980037 NOLIBWJBFXYHHZ-UHFFFAOYSA-N 420.650 4.251 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587749132 XDRPGJUWBNCSNP-YPMLDQLKSA-N 404.239 4.166 30 1 HIEF C#CCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@@H]1C(C)C 2356820218 QWRFZWZHXUJQOH-IRFCIJBXSA-N 408.502 4.265 30 1 HIEF CC1(C)CCc2cc(/C=C/C(=O)c3cc4c(cc3O)O[C@H](C(C)(C)O)C4)ccc2O1 13375651 YSOHJTIJBIMQNH-BVBLWJPBSA-N 408.494 4.466 30 1 HIEF COC(=O)c1ccccc1C1=CC[C@H](CNc2nccc(C)c2NC(=O)CC#N)CC1 28347443 MBYAAINPPBJMIY-KRWDZBQOSA-N 418.497 4.324 30 1 HIEF O=C(c1ccc2nc(NC(=O)C(F)(F)F)cn2c1)c1ccc(C(F)(F)F)cc1F 49051552 UNEWORQNMQXALI-UHFFFAOYSA-N 419.256 4.224 30 1 HIEF CSc1ccc(/C=C(/C(=O)NCCCCCC(=O)NO)c2ccccc2F)cc1 59260092 XOAGOYIMFGCCNF-XDJHFCHBSA-N 416.518 4.270 30 1 HIEF N#Cc1c(F)c(F)c2c(C(=O)c3ccc(Cl)cc3)c3n(c(=N)c2c1F)CCCN3 102827684 VLJGSACDWNSJCG-UHFFFAOYSA-N 416.790 4.110 30 1 HIEF CS(=O)(=O)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1 202400788 RGJBMXPHLNFELP-UHFFFAOYSA-N 416.458 4.271 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](C/C=C(/C)CC/C=C(\C)C/C=C/C(C)(C)O)[C@@H](C)C1=O 238752400 LUSZELLFBWUVBI-ISDZBFGMSA-N 406.563 4.467 30 1 HIEF CCCCCCc1cc([S@+](C)(N)=O)cc2c(=O)c3cc(C(=O)O)ccc3oc12 377836277 PLMIUUBYGDLUDD-MUUNZHRXSA-O 402.492 4.129 30 1 HIEF Fc1c(F)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(F)c(F)c1S 587135187 VAFIVKKZYCJXOH-UHFFFAOYSA-N 402.682 4.489 30 1 HIEF CCOc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880158 SHHCASTYVVGRRL-UHFFFAOYSA-N 407.253 4.011 30 1 HIEF CC(C)OC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894429 JFXSTGFTCBHKNT-UHFFFAOYSA-N 422.283 4.408 30 1 HIEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1nc(B2OC(C)(C)C(C)(C)O2)ccc1F 963228073 KPINUWGIAMSBEJ-AOMKIAJQSA-N 410.342 4.266 30 1 HIEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(Oc4ccc(F)cc4)cc3)c2c1 1857568343 BJCNLOLHBKCBSA-UHFFFAOYSA-N 424.391 4.394 30 1 HIEF O=C1C(Br)=CC(Br)=C/C1=C\Nc1nc2c(s1)CCCC2 103767589 IZLGOGJSBHMIKE-BQYQJAHWSA-N 416.138 4.458 30 3 HIEF N#Cc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1 103259141 IEYULOACUYBNIK-UHFFFAOYSA-N 402.479 4.424 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@]1(C)OC3=C(C[C@]21C)C(=O)O[C@]3(CC(=O)OC)OC 238748463 YMROJCIRMXQLHK-VLDBVROHSA-N 404.503 4.045 30 1 HIEF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(C#N)cc3[nH]1)C(=O)OC2 586915738 QZZLZDPWQFXUFG-YIXHJXPBSA-N 417.465 4.249 30 1 HIEF CC(C)C(=O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880135 RULHTKKXKSRBID-UHFFFAOYSA-N 402.321 4.471 30 1 HIEF Nc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882953 PCTHLEZWVOQLCS-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF CC#CC[C@@H]1CNC(=O)c2cc(-c3cccc4nc(C)c(NC(C)(C)C)nc34)[nH]c21 1772580928 UTNCOKVXILEJCJ-OAHLLOKOSA-N 401.514 4.384 30 1 HIEF CC1(C)[C@H](C#N)[C@H]1C1=C(N2CCOCC2)[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]2C1 5742249 DYKSYXPSOORRKF-ZQATVHPOSA-N 420.553 4.414 30 1 HIEF C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C[C@@]1(C)O[C@@H]1Cc1[nH]c(OC)cc(=O)c1C 238786087 VQCXUYLCVXHMED-PFKFQPMLSA-N 401.547 4.248 30 1 HIEF N#Cc1ccc(N2C(=O)[C@H]3Cc4ccc(Cl)cc4N3C2=S)cc1C(F)(F)F 1772622339 SQHYRTFZBOUAAO-OAHLLOKOSA-N 407.804 4.293 30 1 HIEF S=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)N1CCOCC1 1857767866 PMTHSNRCEQNSHV-HIXSDJFHSA-N 409.555 4.236 30 1 HIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H]2C[C@H](O)C=CO2)C1 2356364875 BAUZZPLVKFJRAA-JNZIPJHFSA-N 413.602 4.227 30 1 HIEF C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1 13311378 TXMPVOYUEWSAFV-JLCFBVMHSA-N 414.454 4.233 30 1 HIEF endogenous,in-man C=C1CCC[C@H]2[C@@](C)(C/C=C3/[C@H](O)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)[C@H](C)CC[C@@]12C 29398148 ROPFPQOXIPMNES-JEORXXKQSA-N 420.546 4.271 30 1 HIEF C[C@@H]1NCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O 29487696 AHPUIZQTTZGXBJ-INIZCTEOSA-N 423.476 4.179 30 1 HIEF NC(N)=Nc1nc(-c2cccc(NC(=O)NCc3cccc4ccccc34)c2)cs1 45190164 HGTYKTXTDHLCFQ-UHFFFAOYSA-N 416.510 4.190 30 1 HIEF CC(=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 169307228 NGGOVTJUPVNNNR-PPDIRMSKSA-N 402.531 4.404 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(Br)c1 587878485 HIAWUWHOMOMBOL-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF COc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCCN2 587886453 QTWPUFXEKNEJHU-UHFFFAOYSA-N 403.309 4.071 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc([C@H]2CCCN2)c1 587896574 UQKXXAUOMHVDRQ-HXUWFJFHSA-N 405.300 4.267 30 1 HIEF C=CCn1c(SCC(=O)c2ccc(C)cc2)nc2c(sc(=S)n2CC)c1=O 957868983 BCRGQUAYWUDDLA-UHFFFAOYSA-N 417.581 4.478 30 1 HIEF COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3C)c2cc1OC 3832356 HBCPFYRROTYASP-UHFFFAOYSA-N 409.442 4.202 30 1 HIEF COC1=C[C@]23C[C@H](C[C@H](c4ccc5c(c4)OCO5)[C@H]2C)OC3=C(Br)C1=O 29390959 DJNIILYGNAXATJ-SKNNYEEJSA-N 419.271 4.034 30 1 HIEF Cc1ccccc1/N=C(\O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 34860327 RUWBSQZIHWKXOO-SFHVURJKSA-N 400.525 4.234 30 1 HIEF CC1(C)CN(Cc2ccc(O)cc2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119715 DXCRCEAQOSNQIV-GOSISDBHSA-N 404.388 4.099 30 1 HIEF COc1cc(/N=C(\O)c2csc([C@H](O)Cc3ccccc3)n2)cc(OC)c1OC 82083468 FGZXFDQHUIPXRR-MRXNPFEDSA-N 414.483 4.081 30 1 HIEF CCN1C(=O)/C(=C/c2cnccc2C(F)(F)F)S/C1=N\c1cccc(C(=O)O)c1 96910459 XFMQYFNEGJNCEW-JNCDRXFDSA-N 421.400 4.423 30 1 HIEF COc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(I)c1 587179153 RBEBNHFTMAITHG-UHFFFAOYSA-N 409.614 4.368 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793135 QIKZBEGEYSCIIF-WVDJIFEKSA-N 418.310 4.427 30 1 HIEF Cc1cc(CO)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587883967 ARJVUFUSNIJMEX-UHFFFAOYSA-N 413.304 4.053 30 1 HIEF N#CCCCC[C@@]1(c2ccccc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228053 HVZYULBKLNQRQW-VWNXMTODSA-N 403.457 4.300 30 1 HIEF Cc1cc(C(=O)Nc2cc(-c3cc(C#N)cs3)[nH]n2)ccc1NC1CCN(C)CC1 1857571110 KUCOQJYOGPERQI-UHFFFAOYSA-N 420.542 4.077 30 1 HIEF CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 5285787 ZPHAPKWGRXVJQR-LDADJPATSA-N 407.433 4.179 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1 102233395 DKSGHWFSPWAVLA-JBISESRLSA-N 418.574 4.404 30 1 HIEF COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568696 ISEJFPXRCNHHRM-LSRZYVKLSA-N 423.465 4.232 30 1 HIEF COc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC#N 587733080 NOQLTCQUMMCGLS-BBATYDOGSA-N 405.267 4.123 30 1 HIEF C#CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587789245 BTJVNASRQGWWFD-FKIZINRSSA-N 404.279 4.232 30 1 HIEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCCC1 587877564 BBSSJHKAZZCTND-UHFFFAOYSA-N 415.320 4.117 30 1 HIEF CCCn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886989 YOWKKMKSNWJTMZ-UHFFFAOYSA-N 400.309 4.464 30 1 HIEF COc1cc2[nH]c(-c3cn4c(n3)[C@H](c3cccc(F)c3C)OCC4)cc2cc1C#N 1857546200 SMQMNPILFMTTHX-QFIPXVFZSA-N 402.429 4.479 30 1 HIEF COc1cc(C(=O)NCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc(OC)c1OC 1857559423 DCCUHFGHSWTOAH-OYKKKHCWSA-N 408.539 4.162 30 1 HIEF CC1=C2C(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 34172451 KLTPAUQDYRELPI-IJHZEFLBSA-N 423.597 4.389 30 1 HIEF CCN(CC)CCOc1ccc(C#Cc2ncc(-c3ccc(OC)cc3)cn2)cc1 38797225 UETFWSFMGNTLIP-UHFFFAOYSA-N 401.510 4.273 30 1 HIEF C=CCOC[C@H]1Cc2c(n(Cc3ccncc3)c3ccccc23)[C@@H]2CCCC(=O)N21 73276000 GBBDRTMVCCQKKA-XXBNENTESA-N 401.510 4.266 30 1 HIEF NC(=S)N/N=C(\COc1ccc2ccccc2c1)c1ccc(Br)cc1 473115443 SRVWOFNJTADGIX-RELWKKBWSA-N 414.328 4.219 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)([C@@H](C#N)C(=O)OCC)CC2=O 587469736 OWBCLIYUPVTACT-CYFREDJKSA-N 407.466 4.217 30 1 HIEF C#CCOc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587790103 FHYBDQZKXJQZCP-HXPMCKFVSA-N 404.279 4.232 30 1 HIEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587792612 PNUGPYYROCTTLX-WVDJIFEKSA-N 418.310 4.427 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]1O 2356621196 ROPFPQOXIPMNES-SNIDTKIOSA-N 420.546 4.271 30 1 HIEF CCCCCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 2356639263 JTSCWXAFGDUCRK-JIMJEQGWSA-N 420.634 4.496 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](C(C)=CC=C[C@H](C)C=CCC(C)C)[C@H](O)C1=O 2356705302 FDOULUQOWBCFGD-HGAHBTBJSA-N 404.547 4.182 30 1 HIEF COc1ccc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)c(OC)c1 6303335 MFQCEFDOQPSYMY-UHFFFAOYSA-N 411.255 4.360 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399594 KTLYVMHWENVCAM-BIQLSFLYSA-N 406.998 4.336 30 1 HIEF COc1ccc([C@@]23Cc4cc(OC)c(OC)cc4[C@@H](O2)C2=C(CCCC2=O)O3)cc1 66129548 BGUGAHJNZRYRKW-DNQXCXABSA-N 408.450 4.217 30 1 HIEF CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(C#N)c2)CC(C)(C)N1 145934490 JXZASYJRRVSGMY-UHFFFAOYSA-N 402.498 4.261 30 1 HIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587482587 OVFRQSXLKBXNHW-OSPHWJPCSA-N 414.498 4.136 30 1 HIEF C#CCOc1ccc(OC)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593396 JIGIITHZJOKVEB-ZJSXRUAMSA-N 402.402 4.116 30 1 HIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587880971 HVUHQHORYXAUPF-UHFFFAOYSA-N 410.684 4.144 30 1 HIEF N#Cc1ccc(-c2nc(NCC3CC3)ncc2C(=O)NCc2ccccc2Cl)cc1 82158681 KHYDPXIYRMMJMC-UHFFFAOYSA-N 417.900 4.421 30 1 HIEF N#Cc1c(F)c(Cl)c2c(C(=O)c3ccc(Cl)cc3)c3n(c(=N)c2c1F)CCN3 102843881 JDGWVHYEFVGAAY-UHFFFAOYSA-N 419.218 4.234 30 1 HIEF COc1cc(NC(=O)c2ccc(C)c(C#Cc3cc(Cl)c[nH]c3=N)c2)cc(OC)c1 1857554271 IGVIGEAVLYCVHC-UHFFFAOYSA-N 421.884 4.125 30 1 HIEF COC1=CC(=CC=C2C=C(N3CCCCC3)c3ccccc3N2C)C=C(OC)C1=O 1857743247 YCULCHPPKAKCNR-UHFFFAOYSA-N 404.510 4.417 30 1 HIEF Cc1sc(Br)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897597 LKIWHSWADIWPDU-UHFFFAOYSA-N 418.143 4.231 30 1 HIEF CCOC(=O)c1sc(N)nc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587920654 KYYKNQMGXOSOOE-UHFFFAOYSA-N 412.898 4.631 30 1 HIEF FC(F)(F)c1cccc2c1[C@H](c1cccc(OC[C@@H]3CO3)c1)NCC21CCOCC1 962962498 WACSJFUZKYYYGZ-UTKZUKDTSA-N 419.443 4.224 30 1 HIEF CC(=CCC1=C(O)C(=O)C(C)=C(Cl)C1=O)[C@H](O)C[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C 2356862830 UNTSAWNEBXNIPI-DDXXOBHSSA-N 408.922 4.192 30 1 HIEF COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(C#N)cc2)C(=O)O)cc1 13439242 RUFXWTXIMWPHDL-FQEVSTJZSA-N 402.450 4.350 30 1 HIEF CC[C@H](C)C(=O)OCCCc1cc(OC)c2c(c1)[C@@H]1O[C@]21c1ccc2c(c1)OCO2 15169603 ZCBJMXAFTFFAMW-XYXGBRQHSA-N 410.466 4.274 30 1 HIEF biogenic,in-vitro CCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OCCO)CN(C)[C@@H]1C2 43693324 GNCCTFUVUQSYFH-KJXAQDMKSA-N 412.574 4.107 30 1 HIEF N#Cc1cnc2c(c1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346781 NHNFQZHDYIZXCR-XUZZJYLKSA-N 400.409 4.389 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#CC(C)(C)O)cc2)N1 587820323 BBMAHOZFGJPSEI-ZUOKHONESA-N 402.307 4.334 30 1 HIEF Cc1ccc(CCC(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879314 BGESQQOGMHFXMN-UHFFFAOYSA-N 404.293 4.029 30 1 HIEF CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(C#N)cc2)[C@@H](c2ccccc2)C1 653816383 JHDYDGWDDDAPHQ-HXUWFJFHSA-N 406.486 4.384 30 1 HIEF CSc1ccc(CC[C@]2(c3ccc(C#N)cc3)c3nn(C)cc3CCN2C)cc1 963955438 PZTXGPCOKCQCCY-DEOSSOPVSA-N 402.567 4.378 30 1 HIEF C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857572535 ZNXLICZXDMCRBT-IBGZPJMESA-N 405.351 4.061 30 1 HIEF C=C(C)C(=O)CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356399113 MVTNOAAOIFWTKJ-QKYMMTCKSA-N 412.526 4.142 30 1 HIEF CC(=O)O[C@H]1C[C@@]2(O[C@H]2C[C@@]2(C)[C@@H](C)CC[C@]3(C)C=CCC[C@H]23)[C@@H](OC(C)=O)O1 29394412 HZLOGZGIGYPTFC-FZSARTQISA-N 406.519 4.122 30 1 HIEF CCCC(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879161 LBGZDHCGHMWVHP-UHFFFAOYSA-N 403.309 4.442 30 1 HIEF CC(C)COc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879993 NMYLXYSALNJASZ-UHFFFAOYSA-N 405.325 4.321 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)ncc2c1 587886898 UKGDVWUBBFMIKE-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1Oc1nnnn1-c1ccccc1 1857596142 JXVCDVNUNFHPLX-NTUHNPAUSA-N 416.412 4.498 30 1 HIEF C=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356517281 CVKGJSLAQFWSFV-NQUVSWMHSA-N 400.515 4.180 30 1 HIEF C=C(C)[C@@H](O)CCC(C)=CCCC(C)=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO 2356620574 XNMRMIQHFBZNQK-BJKOFHAPSA-N 418.574 4.310 30 1 HIEF O=C(C1CCCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95797663 BNTJDTVAKZVYPG-IEZKXTBUSA-N 418.512 4.092 30 1 HIEF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cccc(C#N)c3[nH]1)C(=O)OC2 586916383 YCVLZEVXBWMPLS-NTUHNPAUSA-N 417.465 4.249 30 1 HIEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cccc(C#N)c3[nH]2)c1 587050641 QHIIXVYWXWRDPX-KTKRTIGZSA-N 407.861 4.478 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C#N)c1F 587917310 GXKLRNXSHCVCSI-UHFFFAOYSA-N 411.601 4.364 30 1 HIEF COc1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccc1C#N 962953359 LFXXKZIIVJOFOA-FQEVSTJZSA-N 402.416 4.326 30 1 HIEF C=C(C)C[C@H](O)c1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1cccc(O)c1n2C 2356721271 ZPEKNJNERIWQEE-KRWDZBQOSA-N 409.482 4.317 30 1 HIEF CCCCCCCC[C@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)nc1 2356872888 YDTJJNDYPJJNBX-GOSISDBHSA-N 418.582 4.361 30 1 HIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCCC1=O 587881096 NCQWIUHFJJJPRW-UHFFFAOYSA-N 415.320 4.139 30 1 HIEF CCOC(=O)CC[C@@]1(c2cccc(C#N)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962619551 DMEGNOWDGTUHRZ-SSOJOUAXSA-N 422.525 4.039 30 1 HIEF CNc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1 1772603714 LSAATFWNJDQRQG-UHFFFAOYSA-N 411.256 4.379 30 1 HIEF C/N=C(\N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1 28230222 ILKGZEYOEVHXKV-UHFFFAOYSA-N 419.435 4.200 30 1 HIEF COC(=O)c1cc(Br)cc(C#Cc2cc(Cl)ccc2OC)c1OC 587899703 HWIUIEDTBCSPNP-UHFFFAOYSA-N 409.663 4.306 30 1 HIEF COc1cc2c(cc1OC)[C@](C)(CCc1ccc(OC[C@@H]3CO3)cc1)N(C)[C@@H](C)C2 962625672 FLTKZTXQCJCMEN-QBFCQJJASA-N 411.542 4.206 30 1 HIEF C[C@@]1(c2ccc(CC#N)s2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173540 LQMODTYTXOETSI-SJCJKPOMSA-N 414.836 4.349 30 1 HIEF C[C@@H]1CN(C(=O)c2cc3ccccc3o2)C[C@@H](C)N1C(=O)Nc1ccc(C#N)cc1 1857597471 ZCZREROUIGQAKR-HZPDHXFCSA-N 402.454 4.071 30 1 HIEF COc1ccc(-n2nc(C#C[C@H](C)N(O)C(C)=O)cc2-c2ccc(Cl)cc2)cc1 1490471 LRGIPQJRKVRNOS-HNNXBMFYSA-N 409.873 4.179 30 1 HIEF CCc1ccc(Oc2ccc(/C(=N/O)N3CCN(c4ccccc4)CC3)cn2)cc1 72184071 XSKNKYJJSYLHGN-LCUIJRPUSA-N 402.498 4.394 30 1 HIEF COc1ccc2c(c1)c(C(=O)C1=C(O)C(=O)OC1)cn2Cc1c(C)cc(C)cc1C 169307132 WUKKLMUVLWOJFT-UHFFFAOYSA-N 405.450 4.175 30 1 HIEF Cc1nccc(-c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 202384663 SBNOKNQLVTVDBO-UHFFFAOYSA-N 416.912 4.323 30 1 HIEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@H](C2=CN[C](N)C=C2)CC1 2356826480 HXPDOYNMDRSCCU-FQEVSTJZSA-N 423.533 4.262 30 1 HIEF O=C(C[n+]1cccc2cc(Cl)ccc21)c1ccc(I)cc1 1667012 PSSDBYLVSIGGEM-UHFFFAOYSA-N 408.646 4.268 30 1 HIEF O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCN(c2ccccc2)CC1 72183589 UWJCAERQEGAZOU-LVWGJNHUSA-N 408.889 4.485 30 1 HIEF Cc1ccc(/C(=N/O)N2CCN(c3ccccc3)CC2)c(Oc2ccc(F)cc2)n1 72184437 KAQHVQXCPQYISB-ROMGYVFFSA-N 406.461 4.279 30 1 HIEF Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1cccc2ccccc12 95574523 VBTNJLBMOPJUGT-UHFFFAOYSA-N 402.429 4.187 30 1 HIEF N#CC1(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CCCC1 224809595 JZCMKNQKFMFDKJ-UHFFFAOYSA-N 422.485 4.142 30 1 HIEF Cc1nc(O)c(C#N)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336894 KUVKELDVZNEDII-REWPJTCUSA-N 404.397 4.086 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587748703 VVPQQCPZHBPRAX-VOJFVSQTSA-N 404.239 4.188 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(C(=O)O)coc12 587890224 WIAWJMPSBOGMJU-UHFFFAOYSA-N 402.233 4.148 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)nc1C(F)(F)F 587891922 SWWAGJBAIKORQU-UHFFFAOYSA-N 422.621 4.166 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)NC2CCCCC2)c1 587919875 ZKLIUCOBMDEVKR-UHFFFAOYSA-N 403.931 4.359 30 1 HIEF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCC#N 4214553 QGTRLOQJKZTIME-QZTJIDSGSA-N 406.870 4.292 30 1 HIEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)[C@@H]2CO2)C[C@@H](O)C[C@@H]1O 38791569 CKMUTKJMMMBQHA-GSGIULCISA-N 416.602 4.303 30 1 HIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3C(O)=C[C@@]12C 253688386 CVPOSBHEMUUIBP-JFCNBGNUSA-N 400.515 4.174 30 1 HIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587482584 OVFRQSXLKBXNHW-MZNJEOGPSA-N 414.498 4.136 30 1 HIEF Nc1c(Br)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877429 KAJJBFFQARIPSB-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF CCCNCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894170 CTHXRDCAYRRRGV-UHFFFAOYSA-N 407.316 4.343 30 1 HIEF COc1cc2c(cc1OC)[C@]1(C(C(C)(C)C=O)=CC(=O)c3ccccc31)N(C)[C@H](C)C2 962635798 MPLGUPPUQGUCDB-AKJBCIBTSA-N 419.521 4.172 30 1 HIEF CSCC[C@@H](C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 1857772862 RVFQUAKBEULUMT-KRWDZBQOSA-N 421.474 4.143 30 1 HIEF CC1(C)CC(O)=C(/C(S)=N/c2ccc(F)cc2)/C(=N/CCN2CCOCC2)C1 13483114 YPSWYOSHXRUZEE-HAVVHWLPSA-N 405.539 4.191 30 1 HIEF C=C(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 27983325 BNRLDMPZMGTURX-JSRCBNIJSA-N 402.531 4.116 30 1 HIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC=C)[C@@H]1c1ccc(OC)c(OC)c1 100097723 AIMGUYPTZIWYHL-NNWMPZTLSA-N 413.470 4.237 30 1 HIEF COc1cc(Nc2cncc(Oc3cccc(/C(C)=N\O)c3)n2)cc(OC)c1OC 100411153 NAVHOFSJYNBOKP-MXAYSNPKSA-N 410.430 4.237 30 1 HIEF CC(C)=C[C@H]1O[C@@](C)(CC[C@@H]2OC(=O)C=C2C)C2=C1[C@@H](C)[C@@H]1CC[C@H](C)[C@@]1(O)C2=O 238783338 AYOLWPDKLHMJJC-BQQJDCFVSA-N 414.542 4.055 30 1 HIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)n(CC(F)(F)F)c1C)[C@@H](C2)C3=O 587419574 GWTALDZPKPQSNT-JXFKEZNVSA-N 404.388 4.232 30 1 HIEF CCCCc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)n2n1 58564027 BGLNOGRLKQWQAL-IBGZPJMESA-N 402.546 4.059 30 1 HIEF COc1ccc(C(=O)/C=C/c2c(OC)cc(OC)c(C3=CCN(C)CC3)c2OC)cc1 103275582 PZNXMXUQUWDPOS-ZHACJKMWSA-N 423.509 4.336 30 1 HIEF COc1cc(OC)cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587731012 HFDDZDNBVQVCSF-MPBGBICISA-N 419.294 4.297 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)n1nc(N)c2ccccc21 587901453 DBPHCKNPYXIHPG-UHFFFAOYSA-N 401.853 4.369 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)C[C@@H]1OC(C)=O 2356541905 ZLPUSFMBNGFJFT-JBYGMCGMSA-N 404.503 4.052 30 1 HIEF O=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1 43011010 NWBGMXILFVOTDW-PXLXIMEGSA-N 420.519 4.323 30 1 HIEF CC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 117735058 HBGLVJABBICLQC-RUZDIDTESA-N 410.477 4.235 30 1 HIEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(OC3CCC3)c2)c(C(=O)OC)c1 169725548 HYPFTMFXGJWOSH-OAQYLSRUSA-N 420.465 4.129 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)CC(=O)/C2=C\N(C)C)N1 587744020 YOQMYKKJPNSSIE-YTYOIMEDSA-N 409.343 4.152 30 1 HIEF CCC(=O)Nc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879746 HQDLSPUIBRUVGX-UHFFFAOYSA-N 403.309 4.361 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(F)(F)F)cc1F 587891582 KPMDXNHOEGGURF-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF CC1=C2C[C@@]3(C(=O)C=C2Oc2cc(O)c(O)cc21)c1c(F)cccc1C[C@H]1CCCN13 963087353 CGMOLCLPERJYDB-SGANQWHYSA-N 419.452 4.176 30 1 HIEF C[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215727 VZYQNOPWCYKLPX-ZHPAUJSZSA-N 406.611 4.139 30 1 HIEF CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1 72113175 IABXSCLOCMQYHO-HXUWFJFHSA-N 405.360 4.157 30 1 HIEF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 103970347 KUWNOTPALSLRSZ-ZEZKVYLTSA-N 413.470 4.193 30 1 HIEF C=CCc1cccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c12 586935521 IRWYLYQHPJPSQL-GOSISDBHSA-N 401.557 4.064 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615566 YOLIZKDQJOARSK-PGRDOPGGSA-N 404.447 4.133 30 1 HIEF COC1=CC(=O)c2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587806434 AUZFBJVFAAXZEF-PRWKNARSSA-N 402.263 4.093 30 1 HIEF Cc1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc1 587883327 GUGMETIDYAXJRC-UHFFFAOYSA-N 410.304 4.469 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C(F)(F)F)nc1N 587915024 QLDRHOLBBVYPCL-UHFFFAOYSA-N 405.601 4.507 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@@]2(NCCc3cc(C)c(F)cc32)[C@@H](C(C)(C)C)C1=O 962088160 CVYCDZGGQSVTQS-YKSBVNFPSA-N 401.522 4.236 30 1 HIEF CC1=C2C[C@]3(C(=O)C=C2Oc2cc(O)c(O)cc21)c1c(F)cccc1C[C@@H]1CCCN13 963087351 CGMOLCLPERJYDB-MQNRADLISA-N 419.452 4.176 30 1 HIEF COc1cccc(N/C=C2/C(=O)CC(C)(C)C[C@@]23NCCc2c(C(=O)O)cccc23)c1 963129508 GAGIBJCSFIFHNO-TYYSXUNWSA-N 420.509 4.120 30 1 HIEF C=C[C@](C)(CCC=C(C)C)C1=C[C@](C=COC)([C@H](O)COC(=O)C(C)=CC)OC1=O 2356593190 ANSQHXGWDXGCGV-AGILITTLSA-N 418.530 4.178 30 1 HIEF CC1(C)CCc2cc(C=CC(=O)c3cc4c(cc3O)O[C@@H](C(C)(C)O)C4)ccc2O1 2356686264 YSOHJTIJBIMQNH-HSZRJFAPSA-N 408.494 4.466 30 1 HIEF COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1 4237965 HWFIQXDZYIGZMH-UHFFFAOYSA-N 403.526 4.085 30 1 HIEF C=C1C[C@@H]2O[C@@]2(C(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1=O 118930110 KEHKYFDJRGIKNE-NDUUGVRDSA-N 424.537 4.097 30 1 HIEF CC#Cc1cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)ccn1 166742257 GHKDKBMFJNPSBF-BOPKNSRXSA-N 412.537 4.236 30 1 HIEF CCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)O1 169700351 JHQHHCUZYLLSKH-ZZVXHFGESA-N 416.525 4.091 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)c(Cl)c1 473194483 LQYOUCYIUNWYOJ-UHFFFAOYSA-N 421.812 4.478 30 1 HIEF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CC#N 587734943 TXIOJLGZBVIEBC-FKIZINRSSA-N 403.295 4.461 30 1 HIEF COC(=O)Nc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879378 CFVFFFZTDDPZGU-UHFFFAOYSA-N 405.281 4.191 30 1 HIEF O=C1C=CC2(C=C1)OC[C@@H](Cc1ccc(Br)cc1)C(=O)N2c1ccccc1 1857575566 VVAXZJMJNUFXRL-QGZVFWFLSA-N 424.294 4.063 30 1 HIEF CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@H]1Oc1cccc(N(C)C)c1 7992617 LPSZZSHPYZRHNS-QTJGBDASSA-N 421.493 4.048 30 1 HIEF CC(C)OC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CC(C)(C)c2cc(C#N)[nH]c21 45318205 SYXYQNKRRUXROU-QGZVFWFLSA-N 413.905 4.009 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1ccccc1Cl 66123571 SDWZTYCDQNBWEY-CTNGQTDRSA-N 423.896 4.422 30 1 HIEF CO[C@@]12O[C@H](C)[C@@H](C)C1=C(C)C1=C(C2=O)[C@@H]2O[C@H](C)[C@@H](C)c3c(C)c(O)cc(c32)O1 72178956 MYKUBENCMVPBLA-ZPLCETTNSA-N 412.482 4.207 30 1 HIEF COc1cccc2cc3c(nc12)[C@H](c1cc(Br)ccc1OCC#N)NCC3 963044834 DPMPTLDLFFKDJB-NRFANRHFSA-N 424.298 4.143 30 1 HIEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc2ccc(=O)oc2c1 1857567804 BQJTUQCFRACNFF-DHOCELGMSA-N 412.526 4.304 30 1 HIEF CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1 40575561 NVIVPBQZQYVQSH-HZPDHXFCSA-N 418.287 4.118 30 1 HIEF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C#N)c2)cn1 116379082 SWKKTSRCBYSIKX-UHFFFAOYSA-N 418.404 4.299 30 1 HIEF CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2c(C)cccc12 653819837 JYFUANLNYCHURD-ZHACJKMWSA-N 423.465 4.346 30 1 HIEF N#CCCC[C@@]1(c2ccccc2F)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962668493 OYWQNLLDTXBGPO-LOSJGSFVSA-N 417.484 4.410 30 1 HIEF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)[C@H](OC(=O)C(C)C)C[C@H]3O[C@@]31C2 2356413145 OSBYZKOKCKZLSL-MEHHYNKASA-N 404.503 4.136 30 1 HIEF O=S(=O)(/N=C(\O)Nc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 26471875 VNTIRIOCNLAFMO-UHFFFAOYSA-N 412.311 4.439 30 1 HIEF CCNC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@@H]1C#Cc1ccccc1 26578119 LAUAHTKVQCTPPE-XIPYDIPCSA-N 414.505 4.482 30 1 HIEF CC(C)c1ccc2nc3ccc(/C(O)=N\CCCc4cccnc4)cn3c(=O)c2c1 29561097 UWGWIZYHHAEVAE-UHFFFAOYSA-N 400.482 4.304 30 1 HIEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCC[C@@H]1c1cccnc1 82051493 XPCVMHGRMJXVRE-GQWIPOLFSA-N 410.558 4.136 30 1 HIEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)c(Cl)c1)C(=O)NCC#N 82065419 DQUNMDBZKNGHAD-IBGZPJMESA-N 418.324 4.445 30 1 HIEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(C#N)cc2)C1 82154497 DVLZMDOMFHRZIV-IAGOWNOFSA-N 403.530 4.488 30 1 HIEF Cc1ccc(F)c(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1 473153303 AAXTYXQSGJCLLL-UHFFFAOYSA-N 424.443 4.113 30 1 HIEF CC(=O)Nc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587878168 PRVZKOXKQZIQEQ-UHFFFAOYSA-N 403.309 4.279 30 1 HIEF COc1ccc2c(c1OC)[C@](CC#N)(CC(C)C)N(C(=O)c1ccccc1N)CC2 963139679 KNHHZTFSLWVZGA-DEOSSOPVSA-N 407.514 4.140 30 1 HIEF CN(O)C(=O)C[C@@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1857586736 VPGGVFDKMHYFJL-OAQYLSRUSA-N 407.466 4.116 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(CO)CC[C@H]2O[C@]12C 2356575966 ISSYTMWXBGIZDF-OVSMBABESA-N 418.574 4.404 30 1 HIEF CC[C@@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215620 BYXAGCCQDSIWHH-DHCAEPNHSA-N 406.611 4.139 30 1 HIEF CS(=O)(=O)c1ccc(C(=O)/C=C/c2c[nH]c3ccc(Br)cc23)cc1 299820775 GXXSEYSJYRSXCQ-RUDMXATFSA-N 404.285 4.230 30 1 HIEF C#CCOc1c(CC=C)cc([C@H]2NCCc3cc4cccc(OC)c4nc32)cc1OC 963060763 WTGIVCHZQMIIGP-XMMPIXPASA-N 414.505 4.228 30 1 HIEF CCCCCCCCCCC[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963205002 MVVRQQSHVOUDPS-SKPFHBQLSA-N 414.594 4.304 30 1 HIEF O=C(NO)[C@H]1CCC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1 1857561434 CGZRDUIHQAKUEZ-YOEHRIQHSA-N 414.310 4.108 30 1 HIEF CCCCCCCCCC(=O)NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 34717646 YIWPDTBPOFQKDA-LJQANCHMSA-N 420.575 4.216 30 1 HIEF N#Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586962724 YRLHTSSYWZNKCJ-YSSFQJQWSA-N 406.511 4.129 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(N2CCCCC2)c1 587885158 WZOIZVNJVDLCBQ-UHFFFAOYSA-N 402.325 4.089 30 1 HIEF CCOC(=O)c1c[nH]c2c(Cl)cc(C#Cc3cc(Cl)ccc3OC)cc2c1=O 587909392 VHAWZKFCYOKMBD-UHFFFAOYSA-N 416.260 4.420 30 1 HIEF C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCc1ccoc1 2356378188 ZHOWBEMYNKDACZ-BAWBHIEYSA-N 416.558 4.442 30 1 HIEF O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO 49070553 XPQULOSXGAVNNQ-UHFFFAOYSA-N 413.522 4.235 30 1 HIEF CCOc1c(Cl)cc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878001 XKFDYVCIGXQEIR-UHFFFAOYSA-N 411.716 4.338 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(C(=O)O)[nH]c12 587886527 JLSBQCHIHWXZOE-UHFFFAOYSA-N 415.276 4.192 30 1 HIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC(F)(F)F)c1 587891370 AVFUBVSBJPXDMX-UHFFFAOYSA-N 417.214 4.185 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c([N+](=O)[O-])cc1Cl 587892745 CZCFHIDZSOSRJU-UHFFFAOYSA-N 415.635 4.405 30 1 HIEF C=C(C)C1=N[C@H](c2nc(C=C[C@@H](OC)[C@H](C)C(=CC(=O)OC)OC)cs2)CS1 2356698012 ANGKCYLBHBLXFP-CWRNSKLLSA-N 422.572 4.273 30 1 HIEF CC(C)(Oc1ccc(CNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)O 28978946 WHQBGRNUZQEFND-UHFFFAOYSA-N 414.461 4.397 30 1 HIEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccoc2)c(OC)c2c1C(=O)C=CC2=O 72177844 LRPREYKJEWKAQM-GOSISDBHSA-N 410.422 4.486 30 1 HIEF C#CCOc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595860 PDFJMQXNQANINE-HYBUGGRVSA-N 402.402 4.116 30 1 HIEF COc1ccc2c(c1OC)[C@]1(/C(=C(\N)C(C)(C)C)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962640853 RZEIIDWKXPRPDD-HIYSEPMISA-N 420.553 4.279 30 1 HIEF C=C(C)C(=O)O[C@H]1C[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356670496 QCBUUVXVOJBBEL-GZIRSONJSA-N 400.515 4.180 30 1 HIEF O=C1CSc2ccc(/C(O)=N/C[C@@H]3CCCO3)cc2N1Cc1ccc(Cl)cc1 3038696 TWMBXGCZNVRPRF-KRWDZBQOSA-N 416.930 4.463 30 1 HIEF COc1ccc(CC2=C(Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)CCCC2=O)cc1 13587298 YQVCJOSWJLDELB-MRXNPFEDSA-N 417.509 4.217 30 1 HIEF CCN1CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)/C=C/c2ccc(OC)cc2)C1 16958302 JYLZSDOALDKVPO-ZEQKNGNXSA-N 421.537 4.072 30 1 HIEF N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C3CCCCC3)nn2)CC1 95560198 RIMCVRDNDXGFFB-SFHVURJKSA-N 417.435 4.361 30 1 HIEF COc1ccc(-c2nnc(N/N=C/c3ccncc3)nc2-c2ccc(OC)cc2)cc1 96935215 LOFYWYFLIGPBAX-MFKUBSTISA-N 412.453 4.064 30 1 HIEF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)cc1 586931406 SPTMMUMWIPPWKW-UHFFFAOYSA-N 402.479 4.235 30 1 HIEF COc1ccc([C@H](NCCN)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587905803 IOWWSEBXTVNSTH-RUZDIDTESA-N 420.940 4.395 30 1 HIEF COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccccc2)c2ccccc2C1=O 1857622049 GTFZYECFHWDORG-UHFFFAOYSA-N 418.474 4.066 30 1 HIEF CC(=O)O[C@H]1[C@H](OC(C)=O)C(C(C)C)=CC=C(C)CCC=C(C)[C@H](O)C[C@@H]2O[C@]21C 2356872134 YPDXINJZFUJWNH-QWQGWLCTSA-N 420.546 4.027 30 1 HIEF CC(C)n1cnc2c(NCc3ccccc3)nc(C#C[C@@](C)(O)c3ccccc3)nc21 13834575 RSBOHUHMRVKCFO-RUZDIDTESA-N 411.509 4.279 30 1 HIEF CCC(=O)Nc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26164437 XOIPUAWYAIIRKA-SGANQWHYSA-N 411.461 4.010 30 1 HIEF CC(C)=CC[C@@H](C(N)=O)N(Cc1ccc(C#N)cc1)Cc1cc(-c2ccccc2)on1 29553395 NTLHFTAJVPBJQC-QHCPKHFHSA-N 414.509 4.426 30 1 HIEF O/N=C(\N[C@@H]1CCc2ccccc21)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1 72182014 CDXRDCUYQCWOBS-JOCHJYFZSA-N 411.465 4.473 30 1 HIEF COc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCc3ccccc3)cc2)c(O)c1 96921680 HFQLJAOSWYVABP-NTEUORMPSA-N 401.462 4.269 30 1 HIEF CCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 100455233 CSRLOLDGDZTGPH-SADKCHQCSA-N 409.482 4.403 30 1 HIEF CC(C)=CC(=O)O[C@H]1C[C@H]2C(C)=CC(=O)[C@H](C(C)C)[C@H]2/C=C(/C)[C@@]2(O)C=C[C@]1(C)O2 139575469 XGCVFFUGHHOOJA-QQJVJCJQSA-N 414.542 4.282 30 1 HIEF C=C[C@@](C)(C[C@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 169299208 SXAJAPVZHLKXDP-DVKRWUGUSA-N 416.514 4.486 30 1 HIEF CC1(C)OC(=O)C=C[C@@]2(C)C1=CC(=O)C=C1[C@@H]3C(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]12 169651951 OOPNHFXNRIYYCO-MFDZIPNBSA-N 422.477 4.243 30 1 HIEF COc1ccc2c(C)c(CCc3nc4cc(Cl)nc(C#N)c4[nH]3)c(=O)oc2c1C 586917038 CFIICWYZIZJESS-UHFFFAOYSA-N 408.845 4.000 30 1 HIEF COC(=O)Cc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880389 YIVVZNXKTQVQBV-UHFFFAOYSA-N 424.711 4.073 30 1 HIEF O=C1CS/C(=N\N=C\c2cccc3ccccc23)N1Cc1ccc([N+](=O)[O-])cc1 653796418 NXGCQHPOOPNIGA-FNUFSRGGSA-N 404.451 4.214 30 1 HIEF CCOC(=O)CC[C@]1(c2cccc(C#N)c2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962619548 DMEGNOWDGTUHRZ-GKVSMKOHSA-N 422.525 4.039 30 1 HIEF Cc1ncc(-c2nc3ccc(Br)cn3c2NCc2ccc(C#N)cc2)[nH]1 1857568130 AOPBHRHWWVRJJK-UHFFFAOYSA-N 407.275 4.279 30 1 HIEF C=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356517282 CVKGJSLAQFWSFV-SPQZOZQISA-N 400.515 4.180 30 1 HIEF CC(C)(C)c1ccc(C#C[C@@H]2C=C[C@@H](O)[C@@H](COC(=O)Nc3ccccc3)O2)cc1 199742173 KKKSSYPMPARPCK-DNVJHFABSA-N 405.494 4.269 30 3 HIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(OC3CCNCC3)c2)c1 34389684 YTUIXMNCLJHWPZ-XMMPIXPASA-N 405.542 4.254 30 1 HIEF CCN(CC)CCn1c([C@@H]2C[C@@H]2c2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 72120420 VJLCOAUBPQNBSA-NGSBPTJYSA-N 418.541 4.168 30 1 HIEF Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\c2ccccc2)cc1 96907245 OAFBHPJAUZELCQ-MYYYXRDXSA-N 416.506 4.246 30 1 HIEF Cc1nn(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(C(=O)O)cc1 104690917 WWNZGORKCKLLPZ-KEBDBYFISA-N 400.232 4.098 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@@H]4COC(=O)C4)[C@]3(C)CC[C@H]21 255211331 FXSJHUUWDXXTPT-VHESCTIXSA-N 412.570 4.471 30 1 HIEF CC(C)(C)OC(=O)N1CC[C@@H]([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587518006 YRFGAMFQMUZWBF-MZNJEOGPSA-N 410.514 4.440 30 1 HIEF CCCNc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587893252 OXQGKHZCKHJAJR-UHFFFAOYSA-N 408.304 4.247 30 1 HIEF CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@]2(CCCc4ccc(C#N)cc42)N1C3 962620794 AGAWZGDUGJUBEQ-IBVKSMDESA-N 415.537 4.403 30 1 HIEF COc1ccc2c(c1)NC(=O)CN2c1nc(Nc2cccc(C#N)c2)nc2ccccc12 1772654280 MJVQZWDGMLGPSM-UHFFFAOYSA-N 422.448 4.344 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cncc(Br)c1)CC2=O 587458234 ICICBEUARVJKBC-LJQANCHMSA-N 401.260 4.277 30 1 HIEF O=Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587899014 QYAJSYSIDQGISH-UHFFFAOYSA-N 403.290 4.126 30 1 HIEF COc1ccc(CCCc2nc3cc(C#N)cc(Br)c3[nH]2)c(OC)c1 587928505 HTQAQZAWYHLVFL-UHFFFAOYSA-N 400.276 4.390 30 1 HIEF C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1 1857749179 GMCFHRYGJZRMHP-UHFFFAOYSA-N 419.569 4.470 30 1 HIEF CCC[C@@H]1[C@H](O)c2cccc(O)c2C(=O)[C@@]1(C)c1ccc(O)c2c1C(=O)C(C)=CC2=O 13385737 PATAKNRHLQOFNB-OJJCTEDXSA-N 420.461 4.027 30 1 HIEF biogenic CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CN[C@H](C)CC)c(OC)c1 43443256 AQGUVFGYLHNNMV-CTNGQTDRSA-N 422.610 4.190 30 1 HIEF O=C1C2=C(N=C3C(=C(O)c4ccccc43)[C@]23C(=O)Nc2ccccc23)c2ccccc21 82055634 QGAMPMHWAXMMNC-SANMLTNESA-N 402.409 4.270 30 1 HIEF CC(C)=CCC[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C\C(=O)/C(CO)=C\C1 169291163 GYXPHGPELZUVGI-GYDVQADDSA-N 416.558 4.372 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cc(C#N)c3)cc1[C@]21N=C(C)C(N)=N1 169708534 BSTQSBRVJGRBPC-TXDAUAKNSA-N 423.520 4.213 30 1 HIEF CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C[C@@H]1CCCO1 587197847 VKZONUNJHVKEIR-ZDUSSCGKSA-N 424.423 4.369 30 1 HIEF N#Cc1cc(Br)c2[nH]c(-c3cc([N+](=O)[O-])ccc3N3CCCC3)nc2c1 587269017 HDQFIFPDWKYBEL-UHFFFAOYSA-N 412.247 4.372 30 1 HIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c[nH]c4ccc(Br)cc14)[C@@H](C2)C3=O 587416585 DGHMSJQTYUVRHF-YCRPNKLZSA-N 423.266 4.496 30 1 HIEF CC1=CC(=O)C(Br)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587680810 JKFSUDKHTHGTTO-FVMDXXJSSA-N 415.100 4.126 30 1 HIEF CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587877836 IULVDGPSJYZCBM-UHFFFAOYSA-N 407.253 4.011 30 1 HIEF C=C(CC)[C@H](O)c1ccc(OCC(=O)NCCc2ccc(O)cc2)c(Cl)c1Cl 1772622325 ZWEASPROORHTJY-NRFANRHFSA-N 424.324 4.436 30 1 HIEF C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2nc1O 1857555724 MWYSDNPPAIJPJV-LBPRGKRZSA-N 424.888 4.126 30 1 HIEF CCCC#Cc1ccc(C[C@@H](NC(=O)CCn2c(C)cc3ccccc32)C(=O)O)cc1 1857576841 WSSGSQIUQXAMLX-HSZRJFAPSA-N 416.521 4.304 30 1 HIEF C=CCc1ccc(OC)c(-c2cc(CN3CCN(Cc4ccccc4)CC3)on2)c1 1857603643 BCVJPXPADFMVGZ-UHFFFAOYSA-N 403.526 4.397 30 1 HIEF CC[C@@H]1C(=O)NC(=Nc2ccc(OC(C)C)cc2)N(Cc2ccc(Cl)cc2)C1=O 1857627760 XGPQUZZKSLWFAZ-LJQANCHMSA-N 413.905 4.300 30 1 HIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1NC(=O)[C@@](C)(OC)NC1=O 2356729329 XXJNZGPUCVMTGE-RUZDIDTESA-N 421.541 4.090 30 1 HIEF CCC[C@@H](C/C=N/OCCN)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27214306 FUGVPVYKBGWZMC-ILEVXVDYSA-N 406.611 4.317 30 1 HIEF CC(C)(C)c1ccc(CN(O)/C(S)=N\Cc2ccc(NS(C)(=O)=O)cc2)cc1 28458629 MXMYAJGUHMTMNC-UHFFFAOYSA-N 421.588 4.033 30 1 HIEF C=CCc1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587187298 DKHXKFYGGRABOJ-UHFFFAOYSA-N 400.223 4.211 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)Cn5cncn5)[C@@]4(C)CC[C@@H]32)C1 653748830 QVSRPOTWSHETDE-FYVXYBBASA-N 423.557 4.278 30 1 HIEF C[C@]1(CCC#N)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963009969 FLRSFOBKYGXWQT-XXBNENTESA-N 421.884 4.492 30 1 HIEF CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C(C)C)[C@](C)(O)C=CC(=O)C(CO)=CC1 1857627988 PULDSBXAYLSMKM-YFNKSVMNSA-N 404.547 4.062 30 1 HIEF CCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 64437007 CGUWNZNLKVCIQL-UHFFFAOYSA-N 421.611 4.260 30 1 HIEF CCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCCN(C)C)o1 73224941 YZYAELLMJDBWBG-UHFFFAOYSA-N 414.612 4.297 30 1 HIEF COC(=O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587880787 CHPANVJCSDGSSB-UHFFFAOYSA-N 424.711 4.073 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C[C@@H]2C(C)=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]2(O)C=C[C@@]1(C)O2 2356475980 XGCVFFUGHHOOJA-ROGZFDAASA-N 414.542 4.282 30 1 HIEF COc1oc(=O)c2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc2c1Cl 34436038 QHMNTFJTYHUBDL-UHFFFAOYSA-N 421.652 4.226 30 1 HIEF C=C[C@H]1c2cc(O)c(OC)cc2CCN1Cc1cc2c(cc1Br)OCO2 36376621 QCTXHYCXLKTLPH-INIZCTEOSA-N 418.287 4.177 30 1 HIEF Cc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@H]2CO)cc1 95871895 PDMMMZVGBIIDIN-SGNDLWITSA-N 400.453 4.294 30 1 HIEF COC(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1OC 586910566 RDQPUKFISDTEON-FQEVSTJZSA-N 414.502 4.008 30 1 HIEF O=C1C=C[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)C(C(F)(F)F)=C1 962951332 GMPDEDAKBUVFPE-GOSISDBHSA-N 417.349 4.180 30 1 HIEF C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3ccccc3)([C@]1(C)C1CCCCC1)[C@]2(O)OC 2356773109 RIDNOZZZTWVLPZ-KLSDWBHSSA-N 412.570 4.295 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@@H]3CC[C@@]21C 29405804 CARMDDQDNTZVRV-LNCNOFJKSA-N 416.583 4.005 30 1 HIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N[C@H]3CCN(Cc4ccccc4)C3)cn2)c1 72183956 HTSIKQQCGJOALH-QFIPXVFZSA-N 416.525 4.491 30 1 HIEF CC(C)C[C@H](NC(=O)/C(=C/c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C#N 87723223 QJBXJTZHTYRHGA-HRGRIRDXSA-N 415.537 4.273 30 1 HIEF Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 206667258 PBHQGTAIJCKRCE-UHFFFAOYSA-N 410.279 4.192 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587001561 DXDDMRBSRKHITQ-UHFFFAOYSA-N 400.667 4.443 30 1 HIEF COC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587807424 CISRARWATXXVDJ-YBTHPKLGSA-N 402.263 4.093 30 1 HIEF COc1ccc(/C(C)=N/Nc2ncc(C(=O)c3cc4ccccc4oc3=O)s2)cc1 1857566103 GZYIVDUWKPPALW-ZMOGYAJESA-N 419.462 4.325 30 1 HIEF CCOC(=O)c1sc(N=C2NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)nc1C 1857586701 JJMROAMICDRUPR-ZSOIEALJSA-N 412.496 4.001 30 1 HIEF C[C@H]1CN(C(=O)c2cc3ccccc3o2)C[C@@H](C)N1C(=O)Nc1ccc(C#N)cc1 1857597472 ZCZREROUIGQAKR-IYBDPMFKSA-N 402.454 4.071 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(C(=O)c2sccc2C)c2ccc(Cl)cc12 1857607974 PVBKFPNZJHROAE-RDJZCZTQSA-N 401.871 4.116 30 1 HIEF CN1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 1857638219 DOAHDYDUBGECKU-GONBZBRSSA-N 413.271 4.339 30 1 HIEF CC(C)=CCC1=C(OCc2cn(-c3ccc(C#N)cc3)nn2)C(=O)c2ccccc2C1=O 1857775371 XSEXUJZQOIDXPX-UHFFFAOYSA-N 424.460 4.345 30 1 HIEF COC1=C/C(=C\C=C2/Nc3ccccc3C(=O)N2c2ccc(OC)cc2)C=CC1=O 13124187 QMVFPUPCMQXAEL-ZXKWNQJRSA-N 400.434 4.205 30 3 HIEF C[S@](=O)c1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 26376253 OLYCELWVIJQXRD-HHHXNRCGSA-N 418.309 4.122 30 1 HIEF Cc1ccccc1-c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)c2cccc(F)c2)[C@H]1CO 95872057 BBOJDQZBPIHEEP-TZRRMPRUSA-N 400.453 4.294 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587718891 JZOKJMQCLLOMBW-CQLKUDPESA-N 408.202 4.131 30 1 HIEF COc1ccc(OCC#N)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587728714 ATZCXCBXCZLSRN-WYRIXSBYSA-N 405.267 4.123 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnn1-c1ccc(F)cc1 587895937 LMONZZQNBLKNSQ-UHFFFAOYSA-N 402.256 4.029 30 1 HIEF COc1cc(/C=C2/S/C(=N/c3nc(-c4ccccc4)cs3)NC2=O)ccc1O 40421262 CCOLFOIXXZQFDW-LICLKQGHSA-N 409.492 4.416 30 1 HIEF Brc1cccc2c1CC[C@@H](Cn1cncn1)/C2=N/OCc1ccccc1 40915972 OVGYSJWWVVDXKU-GFDWPABASA-N 411.303 4.224 30 1 HIEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc2[nH]ccc2c1 95580207 FCIKVNFKDPDRCN-HXUWFJFHSA-N 412.371 4.372 30 1 HIEF COc1ccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)cc1OC 299820987 IECVYLOIZOUNQL-HAHDFKILSA-N 409.482 4.185 30 1 HIEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc2c1 587113529 MQIZLZHHGICNPH-ZDUSSCGKSA-N 409.209 4.458 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587749131 XDRPGJUWBNCSNP-XTZNXHDOSA-N 404.239 4.166 30 1 HIEF Cc1nnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883209 AYRBOKJAVUZMKC-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC(F)F)c1 587892547 SYZAAHFLEQXHFX-UHFFFAOYSA-N 423.246 4.371 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C=C(C)CC[C@H]1C=C(C)C(=O)O1 2356346914 DLNKPVUPXOYXQF-PYFXNIHTSA-N 416.558 4.348 30 1 HIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)C(=O)C[C@@]12C 263591441 NWFOHSCPTMLQIH-ISDIOFJSSA-N 407.348 4.420 30 3 HIEF CN(C)CCO/N=C/C[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13864720 WVEGAINMKWGMQF-FZFDKYSVSA-N 420.638 4.075 30 1 HIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1 103865941 IMWYNHBROKLMQW-ZEZKVYLTSA-N 415.486 4.179 30 1 HIEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C/C(=N\N=C3/NC(=O)CS3)[C@@H]2C)cc1 169304912 HNDSGSZDBDIPTF-KHXBESKPSA-N 406.555 4.290 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747712 PUTFFZXTMAOKNY-MAZCYNQFSA-N 407.239 4.054 30 1 HIEF C/C(=C\[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21)NCC#N 587758445 XEUBNQRGMSCBDC-MNTWGNPXSA-N 414.322 4.383 30 1 HIEF CCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(Br)ccc21 1772603444 VBCKGYSXAORVOF-ZWSORDCHSA-N 400.228 4.451 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@]1(OC(C)=O)C[C@H](O)O[C@@H]1OC(C)=O 2356740708 FJGHJNXQILGPDD-PAOFXSTHSA-N 420.546 4.271 30 1 HIEF O=C(O)c1ccc(C/N=C/c2ccc(/C=N/Cc3ccc(C(=O)O)cc3)cc2)cc1 12403157 VGVRGERYECJLDV-BKHCZYBLSA-N 400.434 4.321 30 1 HIEF CC(C)c1cccc(NC(=O)c2cc(N3Cc4cnc(CS)nc4C3)ccn2)c1 169710093 IUGUJBCCHLEROV-UHFFFAOYSA-N 405.527 4.197 30 1 HIEF N#CCNC(=O)CCC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 617990082 OZYVUJKLJOZXBW-UHFFFAOYSA-N 417.509 4.067 30 1 HIEF O=C(/C=C(\Nc1ccccc1O)c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 17224277 MHDXCSDIZXPUNR-XKZIYDEJSA-N 416.521 4.499 30 1 HIEF Cc1c(C)c(C(=O)OC(C)(C)C)c2c(c1C(=O)OC(C)(C)C)C#CCCC[C@H](O)C#C2 26188934 JWLNGNKTFOOYFG-SFHVURJKSA-N 424.537 4.462 30 1 HIEF CS(=O)(=O)/N=C(\O)CCCCCCCC=C(Br)Br 26822939 CPIDFPWPVUQBCP-UHFFFAOYSA-N 405.152 4.264 30 1 HIEF COc1cc(Nc2ncc3ccn(-c4cccc(C#N)c4)c3n2)cc(OC)c1OC 36348828 URCUHTGBZHTITR-UHFFFAOYSA-N 401.426 4.062 30 1 HIEF O=C1C(Nc2ccc(Cl)c(F)c2)=C(Cl)C(=O)c2[nH]c(-c3ccncc3)nc21 40874221 CRMRDGYVTQFWIE-UHFFFAOYSA-N 403.200 4.206 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2CO)s1 95897974 RNSZEVYHOZMUTG-ZLNRFVROSA-N 405.567 4.494 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C#N)cc1)([C@H]1CC[C@H](C(=O)O)CC1)O2 587385271 BSSTWFSWRGEQRP-KEWLPNKHSA-N 404.466 4.201 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CCOCC2)cc1 587886778 YJTRYZHHYFYMIU-UHFFFAOYSA-N 418.320 4.262 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Br 587889094 FVUNKFPCGJVOOF-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)ncnc2cc1F 587896599 UXDUGUQFLSRAKX-UHFFFAOYSA-N 422.674 4.440 30 1 HIEF COC(=O)c1cc(O)c2cc(Cl)cc(C#Cc3cc(Cl)ccc3OC)c2n1 587911767 QKSBDTKPQJVZJM-UHFFFAOYSA-N 402.233 4.442 30 1 HIEF Cc1ccc([C@@H]2CN(C(=O)[C@H]3CC[C@H](CN)CC3)C[C@H]2c2ccc(C#N)cc2)cc1 1772602630 QHWVHFCEYMEGCM-VDVKDMFPSA-N 401.554 4.341 30 1 HIEF C[C@@H](OCc1ccccc1)c1c(C#N)cncc1-c1cnc2c(c1)CCCN2C(N)=O 1772648960 DKGLPSYZVVETGH-MRXNPFEDSA-N 413.481 4.124 30 1 HIEF C=C(C)[C@@H]1COc2c(C)cc(O)c(C(=O)c3c(O)ccc4c3OC(C)(C)C=C4)c2[C@@H]1O 2356830473 JISAMVURFWNIKQ-YCRPNKLZSA-N 422.477 4.440 30 1 HIEF C=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@](C)([C@@H]3COC(=O)C[C@H]3COC(C)=O)[C@@H]12 14697242 RETZLADXQSPAKA-UJTPNVBXSA-N 420.546 4.069 30 1 HIEF biogenic C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1 40973826 WTXWUDFWVHBZGA-YRNVUSSQSA-N 416.271 4.447 30 1 HIEF CC(C)(C)CC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2 71316367 QOXLHCAPRYUQAH-ZMSDIMECSA-N 422.595 4.089 30 1 HIEF COc1cc(C(=O)c2c(N)sc(C#Cc3ccccc3)c2C)cc(OC)c1OC 71405056 KHMAHBMZGRAKPH-UHFFFAOYSA-N 407.491 4.295 30 1 HIEF CCOC(=O)CS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 169302434 QZLQLUQUACBOSY-ZNNMUCEXSA-N 404.572 4.362 30 1 HIEF N#Cc1cnc2c(c1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346776 NHNFQZHDYIZXCR-QPPBQGQZSA-N 400.409 4.389 30 1 HIEF C[C@]1([C@H](C#N)c2nc3ccccc3[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587820 ICWDKXKYOZULHJ-QQQUVDROSA-N 411.417 4.296 30 1 HIEF C/C=C\C(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879683 ZTHFCYJQFLQSDY-KXFIGUGUSA-N 401.293 4.218 30 1 HIEF CN(CCC#N)c1nc(N(C)C2CCN(Cc3ccccc3)CC2)nc2ccsc12 1911577145 GSADHFVJDUCMMC-UHFFFAOYSA-N 420.586 4.142 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)C(C)=CC)C[C@@H](O)[C@@]21C 2356644990 ZZEBQVDEECYCPL-PJDONPMVSA-N 418.574 4.381 30 1 HIEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1C 40566796 RDXPJZVVZBKUFP-UHFFFAOYSA-N 404.470 4.134 30 1 HIEF CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587525814 OHJCGHAQXICEFG-XMMPIXPASA-N 406.482 4.461 30 1 HIEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#Cc2cncnc2)cc1 587588563 TUTXWFUJGNPDBA-BVAGGSTKSA-N 420.424 4.285 30 1 HIEF C=CC(=O)N[C@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C 1857645331 KJRVCMVPIKELBC-IBGZPJMESA-N 423.476 4.170 30 1 HIEF CC1=C(CCCCCC(=O)OCOC(=O)C(C)(C)C)C(=O)c2ccccc2C1=O 13470365 AOBNIFUJMJOAQV-UHFFFAOYSA-N 400.471 4.423 30 1 HIEF N/C(=N\CC1CCCCC1)c1c(Nc2cccc(Br)c2)s[nH]c1=O 34802620 OMTITURCOLXQIQ-UHFFFAOYSA-N 409.353 4.228 30 1 HIEF CC1(C)[C@H](NC(=O)c2cccn3cncc23)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 102967032 PSRBRZRAUSMLCK-OYRHEFFESA-N 422.916 4.471 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1\C=COC1=O 166783520 MIHQWPSKQMBDJT-OUHGZSMOSA-N 416.514 4.257 30 1 HIEF COC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cc(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1 169708533 BSTQSBRVJGRBPC-BOPKNSRXSA-N 423.520 4.213 30 1 HIEF CC(C)c1cccc(NC(=O)c2cccc(N3CCc4nc(CS)ncc4C3)n2)c1 169710084 ZMPSNYYTCAHLFB-UHFFFAOYSA-N 419.554 4.240 30 1 HIEF N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(C4(O)CCNCC4)cc3)o2)cc1 299824011 DJUWCEOXGPITNM-UHFFFAOYSA-N 410.477 4.242 30 1 HIEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4nc5ccccc5n4C)[C@@H]3CC[C@@]2(C)C=CC1=O 473113716 KJOMUHAGXXXRHQ-WEQUDTNVSA-N 408.523 4.079 30 1 HIEF COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccc(Cl)cc3)cc1)C2=O 473149119 HLYFMWDTRMADIU-XKZIYDEJSA-N 422.888 4.447 30 1 HIEF O=C1Nc2ccc(NC(=O)c3ccccc3F)cc2/C1=C1/Nc2ccccc2/C1=N\O 653850126 ZDXPORXWNAYWMZ-NZYJOVLSSA-N 414.396 4.045 30 1 HIEF N#CCCCC[C@@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228050 HVZYULBKLNQRQW-UPVQGACJSA-N 403.457 4.300 30 1 HIEF C[C@H]1CN(C(=O)Nc2ccncc2)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1 13679698 IONCHFSXIOHGCS-UONOGXRCSA-N 403.408 4.103 30 1 HIEF C/C(N)=N/c1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 26378118 RPYKQQYMXIMKSX-UHFFFAOYSA-N 412.284 4.393 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccnc1Br 587875106 OKNGBAMFMPHMRT-UHFFFAOYSA-N 412.114 4.056 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1C(F)(F)F 587893213 XAKKTRVDBAAEHX-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF C=CCc1c(N[C@@H]2CCCNC2)c(C#N)c2ccnn2c1Nc1ccc(OCC)cc1 45253561 YKWZFJLSWDVPCS-GOSISDBHSA-N 416.529 4.241 30 1 HIEF COc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587566649 ABQUDZAZCYDLPX-QPPBQGQZSA-N 417.417 4.180 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)ncnc2c1 587886904 UQHCIHUJUDFTLM-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF O=C1C(=C2C[C@]3(NCCc4c(C(=O)O)cccc43)c3ccccc32)C(=O)c2ccccc21 963122865 NJYPPOREBMNFKB-MHZLTWQESA-N 421.452 4.011 30 1 HIEF COc1cc(OC)c(-c2cn3ccc(C4=CCN(CC#N)CC4)cc3n2)cc1Cl 1857597723 HKPGBAOFPRWIOW-UHFFFAOYSA-N 408.889 4.285 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(CO)CC[C@H]2O[C@@]12C 2356575969 ISSYTMWXBGIZDF-YENTXNKWSA-N 418.574 4.404 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(OCCN3CCCCC3)c2)cc1 113413726 CRRBHIDNFUNSSQ-NRFANRHFSA-N 404.554 4.018 30 1 HIEF C=C(CCC=C(C)C)C(=O)Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 140434534 OVHQWNPUPAOMKU-UHFFFAOYSA-N 424.449 4.486 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccc([N+](=O)[O-])cc12 587889008 PUABNSJAFXYGNQ-UHFFFAOYSA-N 402.237 4.093 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2nc(Cl)ncc2c1 587895946 LPTCNGVCCCZKQJ-UHFFFAOYSA-N 422.674 4.440 30 1 HIEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]23CC[C@H]1C 96914654 CCKRIICYFGYUQF-UXROZCACSA-N 420.546 4.127 30 1 HIEF N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 299821904 CJLCYOXEAFXEGB-UHFFFAOYSA-N 419.506 4.043 30 1 HIEF CCCCNc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879312 BAXMACFMXWJHFM-UHFFFAOYSA-N 404.341 4.498 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1OCC#N 587880448 MHIRHHBUYAVURN-UHFFFAOYSA-N 401.293 4.223 30 1 HIEF CN1C(=O)C[C@H]2CN[C@H](c3ccc(N(C)c4ccc(C#N)cc4)cc3)c3cccc1c32 963035129 WLBSRRGXDHXQCZ-AFMDSPMNSA-N 408.505 4.469 30 1 HIEF N#Cc1ccc2c(c1)CC[C@@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185152 KLVUFEOTRFPGMC-PKOBYXMFSA-N 406.791 4.019 30 1 HIEF Cc1cc2c(cc1O)[C@](CCCC#N)(c1ccc(C(F)(F)F)cc1)N[C@H](C(=O)O)C2 963552066 OEQXYVPDRUFXJH-RXVVDRJESA-N 418.415 4.256 30 1 HIEF C=C[C@](C)(O)CCC=C(C)C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356545551 LDTUOQZIWNHMNQ-DFBJGRDBSA-N 424.493 4.094 30 1 HIEF CC1=C[C@@H]2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@H](C=C(C)[C@@H]2O[C@@]2(C)C=CC(=O)O)C1=C[C@H](C)O 2356766161 MPFICLAVEJRDLI-XCIHRUQYSA-N 414.542 4.092 30 1 HIEF CC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1 71331589 OJAQYCZSPRPJGR-UHFFFAOYSA-N 412.537 4.440 30 1 HIEF CCN1C(=O)C[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H]1c1ccccc1Cl 587061621 OSUHEVOAFVOBNZ-ZMZPIMSZSA-N 400.269 4.213 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1OC(F)F 587892581 UIUMEMQPDUUAGO-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(CC(=O)O)c2ccccc2)o1 587912615 TXWVBJSODQOASR-UHFFFAOYSA-N 409.825 4.073 30 1 HIEF CCCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1 1772637573 HUTSJNHDNAFYGB-RWLYCNEKSA-N 409.482 4.294 30 1 HIEF C=CCc1ccc(OCc2cn(Cc3cccc(Br)c3)nn2)c(OC)c1 1857634830 QCCLFANZRFJIBF-UHFFFAOYSA-N 414.303 4.405 30 1 HIEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356364247 RITHZLARCPVPNP-NJLMVQEGSA-N 400.471 4.020 30 1 HIEF CN1CCC[C@@H]1CCN/C(=N\O)c1cccnc1Oc1cccc(C(F)(F)F)c1 72102900 CTQRSZPFVFOMAM-OAHLLOKOSA-N 408.424 4.102 30 1 HIEF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)O)CC1 101833335 QYXYUXMKKSWUHV-IGBDJUADSA-N 417.590 4.218 30 1 HIEF CN1C(=O)/C(=C(/S)N(C)c2ccccc2)C(=O)c2cc(OC(F)(F)F)ccc21 102191006 JBXDGMLPRMZVRX-OBGWFSINSA-N 408.401 4.022 30 1 HIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CN=O)s1 169719836 GZDZEVVZFCSYHN-AWEZNQCLSA-N 401.488 4.113 30 1 HIEF COc1ccc([C@]2([C@@H](F)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587554583 IUOCYTSXQLGREC-SXWKCWPCSA-N 405.381 4.120 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1C(=O)O 587880632 VIXDKLDSKZTCKN-UHFFFAOYSA-N 410.684 4.364 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1 587919361 LTVHPFPAOLZTPJ-UHFFFAOYSA-N 422.893 4.335 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C1/[C@H](O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29398145 ROPFPQOXIPMNES-ODDNTQNISA-N 420.546 4.271 30 1 HIEF O=C(/C=C/c1ccc(CN(CCCOc2ccccc2)Cc2ccccc2)o1)NO 96915086 PSAHVPHAZLQMKM-CCEZHUSRSA-N 406.482 4.270 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCC(C)(C)CC3)c2)cc1 113411666 RFWSWYVYKGNLNF-FQEVSTJZSA-N 416.565 4.416 30 1 HIEF CC(=O)N1C(=O)SC[C@H]1C(=O)/C=C/C[C@H]1CC[C@H](C)/C=C/CC/C(C)=C/C(=O)O1 169290749 FISAKOWYJDPHMO-CPCGAGJXSA-N 419.543 4.210 30 1 HIEF Cc1ccc(-c2noc([C@H]3CC/C(=N/O)C3)n2)cc1NC(=O)c1cnc2ccccn12 217872506 QNHNEQWNQVGZLK-QEYIUPDISA-N 416.441 4.043 30 1 HIEF CC(=O)O[C@@H]1[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]2Cc3occc3[C@@H](C=O)[C@@H]2[C@H]1OC(C)=O 238783304 VKJKBBJUKMCREH-CHMLBYQUSA-N 416.514 4.060 30 1 HIEF N#Cc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)ccc1O 587187050 AHZVUXZPBSXMMG-UHFFFAOYSA-N 424.869 4.261 30 1 HIEF CC[C@@H](C)NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880381 YFCWJIXFROWXPD-OAHLLOKOSA-N 417.336 4.232 30 1 HIEF C[C@H](Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587895490 DFBCXYTUWYIAEY-ZDUSSCGKSA-N 422.333 4.269 30 1 HIEF C#Cc1ccc(Cl)cc1-c1ccn([C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)c1 1772621716 QDWJWQDKOZZAQW-AWEZNQCLSA-N 420.852 4.048 30 1 HIEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCCC2)cc1 1911583835 DTEYJCOWFSRUQN-UHFFFAOYSA-N 417.303 4.409 30 1 HIEF COc1ccc(C2=C(O)NC(=O)C2=Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1 1911584961 BRXJJZRDUWNVPK-UHFFFAOYSA-N 413.433 4.077 30 1 HIEF O=C1c2ccccc2C(=O)N1CCC#C/C=C1\c2ccccc2C(=O)N1c1ccccc1 61969098 OLXIANGHSRGXLV-JJIBRWJFSA-N 418.452 4.378 30 3 HIEF CC(C)(C)CN(Cc1ccc(C#CCN2CCCCC2)cc1)c1ccnc(C#N)n1 29051945 VIPWAQIMALYFOF-UHFFFAOYSA-N 401.558 4.238 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188710 ZQMYUEJYYSQCSA-BZYNTIHNSA-N 414.590 4.029 30 1 HIEF C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCC=O)CC(=O)c2ccc3c(c2O1)CCCC3 587510536 LFJFIMOPALNZQJ-WNSKOXEYSA-N 401.503 4.162 30 1 HIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCCC1 587881389 WRPIXYJTTWDJAF-UHFFFAOYSA-N 415.320 4.117 30 1 HIEF N#C[C@H](c1cccnc1)N1CCN(C(=S)C(c2ccccc2)c2ccccc2)CC1 13729069 DXCWINALYPMAAL-HSZRJFAPSA-N 412.562 4.423 30 1 HIEF CN(C)c1ccc(C#Cc2ncnc(N3CCOCC3)c2-c2ccc(Cl)cc2)cc1 28646489 HRDXPLHLCJFOEY-UHFFFAOYSA-N 418.928 4.099 30 1 HIEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CCCN(C)C)c(OC)c1 44005189 ILKOXIBTNMMKHU-OAQYLSRUSA-N 422.610 4.144 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1 169362344 DKSGHWFSPWAVLA-VHLOTKSNSA-N 418.574 4.404 30 1 HIEF N#Cc1cc(Br)c2[nH]c(-c3cnn4cccc(Br)c34)nc2c1 587007493 ZMBVERXGPIRBIX-UHFFFAOYSA-N 417.064 4.274 30 1 HIEF COC(=O)c1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587733608 OXKAOASETJJOQR-ODXCJYRJSA-N 417.278 4.066 30 1 HIEF COc1cc(OC)cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587733994 QHXOMRZLRCYNBV-ODXCJYRJSA-N 419.294 4.297 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCN(Cc2ccccc2)CC1 587890793 CSRUEBBJKXDNIA-UHFFFAOYSA-N 413.348 4.488 30 1 HIEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 2356481324 MBTHXFVTPZVMBZ-YTFSRNRJSA-N 407.558 4.155 30 1 HIEF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)CC[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@H]1C3 2356718935 KSQRSKKEHRYRCT-LWZHYZBXSA-N 410.510 4.385 30 1 HIEF CC(C)=CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23O[C@@H]3[C@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C 2356787721 BPXJHZMYKNNZBD-RFUYTFFLSA-N 418.618 4.216 30 1 HIEF C=CCO/N=C1\C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\OCCN)C[C@H]12 49583014 DOAVBGFHOHXCSB-XPYAWGGGSA-N 415.578 4.098 30 1 HIEF CN(C)c1ccc(/C=N/n2c(CCNc3nc4ccccc4s3)n[nH]c2=S)cc1 53298712 WHUYWBSWVPNFAT-LPYMAVHISA-N 423.571 4.153 30 1 HIEF CC(C)=CC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636905 RISGAGCKKLEKLI-OYRHEFFESA-N 411.590 4.260 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/[C@H](O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 253635095 ROPFPQOXIPMNES-YDUOBRFLSA-N 420.546 4.271 30 1 HIEF Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc(C#N)cc2)n1 587579647 FEPHMCCKOPEQLC-BWKNWUBXSA-N 423.428 4.367 30 1 HIEF NC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2s1 587898786 MXDLDUXXWBQWGW-UHFFFAOYSA-N 417.317 4.017 30 1 HIEF C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2c3ccccc3nc3ccccc23)cc1 5848746 GUVNXFAPTYIDAJ-UHFFFAOYSA-N 419.462 4.305 30 1 HIEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)c1cccc2ccccc12 13472961 XDZFLVUHADAPKO-IRLDBZIGSA-N 418.518 4.147 30 1 HIEF 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(C)o1 19727401 GQVJCKBBXNGZDU-UDAFVTHTSA-N 415.486 4.383 30 1 HIEF CSc1ccc(NC(=O)c2ccc[n+](CC(=O)Nc3ccc(Cl)cc3)c2)cc1 103174800 QVPJTQXNVNGZSG-UHFFFAOYSA-O 412.922 4.240 30 1 HIEF C[C@@H]1CCCCN1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O 103175643 PBEVTTOYGPPHMR-LJQANCHMSA-N 420.944 4.232 30 1 HIEF CN(C)CCN1N=C(c2ccc(Br)cc2)CC2=C1CC(C)(C)CC2=O 169326480 YEJRGPOUTUMOPE-UHFFFAOYSA-N 404.352 4.064 30 1 HIEF N#Cc1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12 587140545 MUNRKZLDTBGVHU-UHFFFAOYSA-N 410.405 4.181 30 1 HIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(Br)c1OC 587899456 DNCOJWAJYBXYRG-UHFFFAOYSA-N 409.663 4.306 30 1 HIEF COC(=O)c1cccc(Cn2nc(C)c(C#Cc3cc(Cl)ccc3OC)c2C)c1 587903149 XMARWUXHDXJMKM-UHFFFAOYSA-N 408.885 4.397 30 1 HIEF CC1(C)OB(c2cc([C@@]3(C)c4ccc(F)cc4C[C@@H]4CCCN43)cs2)OC1(C)C 963099554 HZBRDIOTBPRUHH-MBSDFSHPSA-N 413.367 4.470 30 1 HIEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1 72100809 RPYPXERDXVYEPV-XMMPIXPASA-N 414.484 4.076 30 1 HIEF COc1cc(Nc2cc(-c3cccc(CC#N)c3)ccn2)ccc1N1CCN(C)CC1 95598140 BXCCJKYWJVBVGD-UHFFFAOYSA-N 413.525 4.319 30 1 HIEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@H]2CO)cc1 95871874 GNZKTJGPQVQFBU-TZRRMPRUSA-N 419.525 4.057 30 1 HIEF CC(=O)OCC1=CO[C@H](OC(C)=O)[C@H]1[C@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 138146165 DZBCZSZEQBKIOE-SQPSSPNNSA-N 420.546 4.417 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@H]3CC[C@]12C 169365002 MYXJVSPEMIHFKQ-AMUVQHJVSA-N 413.606 4.084 30 1 HIEF CCOCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C/C=C/[C@@H](C)/C=C\CC(C)C)[C@@H](O)C1=O 238781006 FDOULUQOWBCFGD-GROIUIDKSA-N 404.547 4.182 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#CC(C)(C)O)cc2)N1 587820319 BBMAHOZFGJPSEI-RBZFPXEDSA-N 402.307 4.334 30 1 HIEF Cn1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl 587886601 MYCGZQFIUHWMII-UHFFFAOYSA-N 406.700 4.244 30 1 HIEF COc1cc([C@@H]2/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)c3cccn32)ccc1O 653918521 NOOLFHUGTFEHAD-JLOHOZFJSA-N 421.449 4.097 30 1 HIEF Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1C#N 26291887 LTPXRZMBOFQRSK-UHFFFAOYSA-N 405.523 4.445 30 1 HIEF CCCN(CCC)C(=S)N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 58512688 DQKHFJSTHXWONH-LOKSUBMMSA-N 413.543 4.322 30 1 HIEF O=C(c1ccccc1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273640 ZQCVCGYWPNFEAH-HNNXBMFYSA-N 404.186 4.134 30 1 HIEF in-vitro O=C1/C(=C/c2ccc(OCC[18F])cc2)Oc2ccc(I)cc21 102894194 XXSPPUBUZLSJOB-RCNZDIOWSA-N 409.185 4.256 30 1 HIEF Cc1cc(C)c(Nc2nc(C#N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 299826778 NZFXNCSAIXJAEC-UHFFFAOYSA-N 420.274 4.482 30 1 HIEF Cc1nc(Cl)c(C#N)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552348 QNFUKWRGDBGYGO-XMSQKQJNSA-N 406.825 4.498 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1 587902059 HHSCNGBNJZSQDJ-UHFFFAOYSA-N 417.896 4.953 30 1 HIEF CO[C@H](C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C)[C@@H](C)O 2356411280 KJZPRGNCDGAUNA-SNQVJHQLSA-N 414.586 4.368 30 1 HIEF CCCCCCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@@H](O)C#CC#CCO 2356639262 JTSCWXAFGDUCRK-GSDHBNRESA-N 420.634 4.496 30 1 HIEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 103974242 UTDHPGQUFUIXFN-LCPUNJGISA-N 420.852 4.370 30 3 HIEF COc1cc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc(OC)c1OC 96923450 GRPNPGJPXYOAAW-LVWGJNHUSA-N 402.450 4.380 30 1 HIEF CC/C(=C\[C@H]1O[C@@H]1C)C(=O)[C@H](/C=C/C=C/c1cccc(O)c1C(=O)OC)[C@H](C)OC 238778197 SMNPDFWLUMKFBS-GANOPHCLSA-N 414.498 4.092 30 1 HIEF N#Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960619 NMHFQJNSHKLSNW-NDXORKPFSA-N 406.511 4.129 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2cnc3ccccc3n2)N1 587779068 PYLKDSDFOZAJLH-RZZGRXHGSA-N 414.278 4.089 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2sc(S(=O)(=O)O)nc12 587919593 QSPJITBGIOJAIS-UHFFFAOYSA-N 414.291 4.258 30 1 HIEF CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCOCC3)cc1OC2(C)C 1857651928 CFSKNVJKWUFXLZ-KAXZHSCCSA-N 414.546 4.076 30 1 HIEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc4ccccc4c3)n1)CC2 113843208 MBPVFPIZRUCPSP-QFIPXVFZSA-N 410.477 4.385 30 1 HIEF CCOC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12 253685728 LRSXFYOAJNXUJV-DAJPICGZSA-N 424.537 4.015 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N)c(C#N)c2Cl)N1 587847762 YFXMFVITWSEPHM-UANNBLPKSA-N 400.704 4.381 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(NC(C)=O)c1[N+](=O)[O-] 587900776 VBSRVTAJOTVBKU-UHFFFAOYSA-N 423.650 4.378 30 1 HIEF CCOC(=O)CC[C@]1(c2cccc(C#N)c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962619550 DMEGNOWDGTUHRZ-NSYGIPOTSA-N 422.525 4.039 30 1 HIEF C=C[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963179279 KDVBXRQCXUEUDV-HNAYVOBHSA-N 411.807 4.396 30 1 HIEF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1nc(B2OC(C)(C)C(C)(C)O2)ccc1F 963228074 KPINUWGIAMSBEJ-KSFYIVLOSA-N 410.342 4.266 30 1 HIEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)CO)[C@@H](C)C1=O 2356347332 NCOKWRIBBVIWNF-RZUBCFFCSA-N 406.563 4.468 30 1 HIEF C=C[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 2356667030 RTLXALQAKKXNKS-DPQHLMJSSA-N 416.558 4.197 30 1 HIEF Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21 4238269 RWAZSUHHJMXJSR-UHFFFAOYSA-N 422.448 4.051 30 1 HIEF COC(=O)C[C@@H](c1ccccc1C#N)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159773 JCKHPWKWRZEALF-GMAHTHKFSA-N 407.514 4.029 30 1 HIEF O=C1Nc2ccc(C#CCO[C@H](c3cccs3)c3cccnc3Cl)cc2C1=O 103259558 XZSVHLVITQZWBC-IBGZPJMESA-N 408.866 4.089 30 1 HIEF O=C1C(NS(=O)(=O)c2ccccc2)=C(c2cccc(Cl)c2)C(=O)c2ccccc21 169333493 NRHACZGPXZPONW-UHFFFAOYSA-N 423.877 4.109 30 1 HIEF C[C@H](CC(=O)O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880020 NPVTZUIJVZMSOS-CQSZACIVSA-N 404.293 4.282 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCCC2)cc1 587883608 OOWNNMGTJMBJIP-UHFFFAOYSA-N 401.337 4.300 30 1 HIEF CC[C@@H]1SC(=N/N=C/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)NC1=O 1857608184 KLEUBAPJNMSHHT-RYFGYPJOSA-N 407.455 4.075 30 1 HIEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCC[C@@](C)(COC(=O)CC(=O)OC)[C@H]1C[C@H]2O 2356548821 GMVLPNUKNBYSLA-YQJKAQBDSA-N 404.547 4.199 30 1 HIEF CC1CCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/[C@@H]3CCC[C@H](C)[C@@H]3C)c2)CC1 4661004 MGUMHGQFUPOHMX-TWOQFEAHSA-N 410.555 4.376 30 1 HIEF C=Cc1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1 40974077 PMVGCPHYTUXQDM-UHFFFAOYSA-N 410.481 4.002 30 1 HIEF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCC#Cc1ccc(-c3ccc(F)cc3)cc1)C2 72125143 WGGJRBVYQYBHEZ-NRFANRHFSA-N 421.428 4.207 30 1 HIEF CCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 95602571 JTSCWXAFGDUCRK-RVRXMZCVSA-N 420.634 4.496 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@H](CO)N3)cc1 95869402 IJEHWEAQCRVLSA-FGCOXFRFSA-N 401.510 4.091 30 1 HIEF N#CCC(=O)c1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886919 VKKCMFAFIPFVNA-UHFFFAOYSA-N 424.287 4.281 30 1 HIEF CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccccc2C(F)(F)F)cc1 653796661 RVYPYFICFMUSHD-INIZCTEOSA-N 410.392 4.444 30 1 HIEF C=C[C@](C)(O)CCC=C(C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356545549 LDTUOQZIWNHMNQ-CLOONOSVSA-N 424.493 4.094 30 1 HIEF C=C1[C@H](OC(C)=O)[C@@]23C[C@H](OC(C)=O)[C@@H]4C(C)(C)CCC[C@]4(C)C2=CC(=O)[C@@H]1C3 2356680081 STKAPMLMWWTKPK-IXOKNAPBSA-N 400.515 4.158 30 1 HIEF CS(=O)(=O)Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1 13798607 XWPWPHKNLRCSOK-UHFFFAOYSA-N 410.583 4.145 30 1 HIEF COc1cccc([C@]2(CCCCCC#N)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922251 IUQXZUXRKNOEKM-VWLOTQADSA-N 405.542 4.260 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(/C)CC[C@H]12 195209354 DLHXLPYBWGMTLH-JRIMBJBVSA-N 416.514 4.361 30 1 HIEF C#CCOc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587793283 NFVYNLGFZRHWPK-BLVKFPJESA-N 404.279 4.232 30 1 HIEF CCC(=C[C@@H]1O[C@@H]1C)C(=O)[C@@H](C=CC=Cc1cccc(O)c1C(=O)OC)[C@H](C)OC 2356389359 SMNPDFWLUMKFBS-MNDZRTMASA-N 414.498 4.092 30 1 HIEF C=C(C)[C@@H](O)Cc1c(O)c(C(=O)C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O 200881335 FUZPSCCSIQVKNG-KRWDZBQOSA-N 408.450 4.189 30 1 HIEF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 586948603 PKGADBVVEVAVNS-UHFFFAOYSA-N 408.405 4.270 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778334 MDPLZUDUKMXGSJ-RCDICMHDSA-N 422.301 4.402 30 1 HIEF CCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772622569 JRMOIEQGXQMWOF-JVWAILMASA-N 410.522 4.497 30 1 HIEF CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356631270 XDXAHPSKPCYYHI-HJKOMNDMSA-N 402.531 4.260 30 1 HIEF COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(Cl)c3)cc1)C2=O 473150929 NMZYJOHVOSCQBL-XKZIYDEJSA-N 422.888 4.447 30 1 HIEF CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962722991 ZKLYYYFVLZHORY-UTSGNWPNSA-N 424.541 4.255 30 1 HIEF COc1ccccc1[C@]1(CCCCC#N)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236852 SUFRVEHFEZYLGA-DHLKQENFSA-N 415.493 4.170 30 1 HIEF Cc1coc2c1[C@H](OC(=O)C(C)C)[C@]1(C)[C@H](C)[C@H](OC(=O)C(C)C)C[C@H]3O[C@]31C2 2356413144 OSBYZKOKCKZLSL-FWOYJBRLSA-N 404.503 4.136 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC(=O)O)C1=O 2356530329 ADOWBZYFYUOPDL-PCYOMAODSA-N 415.530 4.087 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4296966 JUIQIJKUDZJDLR-FUHWJXTLSA-N 406.244 4.254 30 1 HIEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)c2ccc(C#N)cc21 199089616 JZQLUTHTSVLPQE-QQPHFMLLSA-N 421.544 4.414 30 1 HIEF CC(C)=C[C@H]1O[C@@](C)(C/C=C2/OC(=O)C=C2C)C2=C1[C@@H](C)[C@@H]1CC[C@H](C)[C@]1(O)C2=O 238788354 YSELIEXBEOSFJS-OMVHRIPJSA-N 412.526 4.180 30 1 HIEF C[C@@H]1Cc2ccccc2C[N@@+]1(C)CC(=O)c1ccc(I)cc1 253590424 WVEVCRPOBKLNCZ-SZNDQCEHSA-N 406.287 4.065 30 1 HIEF Cc1csc([C@](O)(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C(F)(F)F)n1 587095134 YHBCWBCYKWWEOE-CQSZACIVSA-N 420.338 4.211 30 1 HIEF C#CCOc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595859 PDFJMQXNQANINE-GBXCKJPGSA-N 402.402 4.116 30 1 HIEF COc1ccc2c(c1OC)[C@]1(/C(=C(\N)C(C)(C)C)C(=O)c3ccccc31)N(C)[C@H](C)C2 962640870 RZEIIDWKXPRPDD-PFBQDMCOSA-N 420.553 4.279 30 1 HIEF N#Cc1nc2nccc-2c(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)[nH]1 1772611767 XLPMIJONDGGFEF-UHFFFAOYSA-N 415.419 4.235 30 1 HIEF C=C[C@](C)(CCC=C(C)C)C1=C[C@](C=COC)([C@@H](O)COC(=O)C(C)=CC)OC1=O 2356593192 ANSQHXGWDXGCGV-TUACAJSNSA-N 418.530 4.178 30 1 HIEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OCC 36178242 KSAATBXYGYJAQU-UHFFFAOYSA-N 401.484 4.482 30 1 HIEF C=CCOC(=O)N[C@@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(F)c1 72141697 LQEFHSUDUQPMSR-OYQOIYBLSA-N 412.461 4.016 30 1 HIEF Cc1ccc(S(=O)(=O)/N=C(/Cc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)cc1 101939677 VLHNVYOQTSWOGN-DQRAZIAOSA-N 417.531 4.352 30 1 HIEF CSc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473201005 PFTMHYFFKMVILN-UHFFFAOYSA-N 415.471 4.407 30 1 HIEF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(O)c1 587239994 DMYKPLNOHZHXRV-UHFFFAOYSA-N 407.433 4.168 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc([N+](=O)[O-])c2)N1 587749796 ZJBXONDXPWCHPK-ADLMAVQZSA-N 404.239 4.188 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2nc3ccccc3[nH]2)N1 587801271 FLSLMOKIPKBDPL-AJLCLMPTSA-N 402.267 4.023 30 1 HIEF NCC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)CCC1 587897523 HTVJANUKSXAMAD-UHFFFAOYSA-N 407.366 4.146 30 1 HIEF O=C1C2=C(O[C@@H](c3cn(-c4ccc(Cl)c(Cl)c4)nn3)C2)C(=O)c2ccccc21 1857652679 XDPRHNAKUFSENP-QGZVFWFLSA-N 412.232 4.369 30 1 HIEF C=C(C)[C@H](O)Cc1ccc(O)c2c(=O)c3c4c(c(C)cc3oc12)OC[C@@H](C(=C)C)[C@@H]4O 2356392540 FWZVIXCVUFFFJG-JIGPKXGUSA-N 422.477 4.058 30 1 HIEF CC1=C2C(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 2356646658 KLTPAUQDYRELPI-MEYJQXJNSA-N 423.597 4.389 30 1 HIEF O=C(CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1ccccc1)n1ccnc1)NO 11687755 RJSRCHMQORNRKZ-OETJPTMFSA-N 412.534 4.296 30 1 HIEF C=CCN1CCCN([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 28762139 YXROPZCHCADPMJ-RUZDIDTESA-N 405.586 4.452 30 1 HIEF CCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@@H](CC(=O)O)O1 43328157 QUNFMKOUBKXILS-NHCUHLMSSA-O 413.623 4.122 30 1 HIEF CC1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3ccc(C#N)cc3)n2)CC1 82158654 RLLDJZPZFCUNQI-KDURUIRLSA-N 417.557 4.370 30 1 HIEF COc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1 95871823 LZTDYGUCOACSSU-SGNDLWITSA-N 404.510 4.121 30 1 HIEF C=C(C(=O)NCc1cn([C@@H]2C=CCCC2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248209 ZSSLMXZWHXMRAV-SKRQURTPSA-N 408.546 4.073 30 1 HIEF C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993255 WEVATLPHFKBEOR-LSDHHAIUSA-N 413.429 4.041 30 1 HIEF C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CCC3CCCC3)cc2)nc1C 1857644001 LZCRSPVJDRSCIW-WPWMEQJKSA-N 405.571 4.323 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@@H](OC(=O)C(C)=CC)[C@@]21C 2356638755 PJBKSBHTBDKPOF-PJDONPMVSA-N 418.574 4.381 30 1 HIEF CO[C@H](C)[C@H](O)C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C 2356799230 UEBULTYCUXKNAX-HLWYAYECSA-N 414.586 4.368 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2nc3ccccc3[nH]2)N1 587804581 RPNXWTYWGAXGKI-AJAPIDPKSA-N 402.267 4.023 30 1 HIEF C=CCOc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880337 XKIPKNURTBBKQH-UHFFFAOYSA-N 402.277 4.081 30 1 HIEF C[C@H]1CSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[C@@H]1N 587899183 VRHREAGXQSPNDR-YEJXKQKISA-N 419.377 4.445 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc(Br)c1O 587910662 MLWFNCXDPGWPSK-UHFFFAOYSA-N 417.484 4.374 30 1 HIEF O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 653851567 QAKSDJAWBXZYIT-JGPRMFOVSA-N 422.444 4.306 30 1 HIEF Cc1c([C@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cnn1C 961779568 UFQOTJYIZAHNKN-DEOSSOPVSA-N 421.545 4.037 30 1 HIEF C=C(C)[C@@H]1C=Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 2356707945 BVFMAGRNJQHBSP-USCONSEESA-N 406.434 4.174 30 1 HIEF COc1ccccc1CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119721 RDFICJUXXSBUER-IBGZPJMESA-N 418.415 4.402 30 1 HIEF COCOc1ccc(OC)cc1C(=O)/C=C\c1ccc(OC)c(Br)c1 73064113 KDTDAJDICNDUFT-DAXSKMNVSA-N 407.260 4.345 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OCC1(CC1)CO2 587888980 SPKVFKFIJBHICW-UHFFFAOYSA-N 416.304 4.255 30 1 HIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(Br)c(C=O)c1O 587900461 PKDJNEAPGXRZTM-UHFFFAOYSA-N 409.663 4.428 30 1 HIEF CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 1857648384 AQERSDRUFFXJBX-OAQYLSRUSA-N 408.885 4.446 30 1 HIEF CO[C@]12O[C@H](C)[C@H](C)C1=C(C)C(=O)C1=C2Oc2cc(O)c(C)c3c2[C@@H]1O[C@@H](C)[C@@H]3C 2356455574 YWUROUQKOJZPEJ-GQQLMRAISA-N 412.482 4.207 30 1 HIEF CC(=O)O[C@H]1C[C@@]2(O[C@H]2C[C@@]2(C)[C@@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 29394407 HZLOGZGIGYPTFC-RPHMJHSQSA-N 406.519 4.122 30 1 HIEF Cc1ccc([C@@H]2C/C(=N\N3C(=O)CNC3=S)C(C)(C)[C@@H](c3ccc(C)cc3)N2)cc1 45347862 KVZPHMYTTUPMOS-QWEXXHPQSA-N 420.582 4.178 30 1 HIEF Cc1cccnc1NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573813 VRPICMWGCVLWPM-QMMMGPOBSA-N 420.178 4.364 30 1 HIEF biogenic C=C[C@@]1(C)CC[C@H]2[C@](C)(O1)C(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 238755801 NTWNEDDMBHPYAY-OSHVOQOVSA-N 420.546 4.005 30 1 HIEF CCN(CC)S(=O)(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586902976 JHBQAMCQMXPIBF-UHFFFAOYSA-N 419.506 4.253 30 1 HIEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(Br)c3)nc2c1 586985100 YYQRFCGNEAHGEA-ZDUSSCGKSA-N 420.108 4.202 30 1 HIEF CC(=O)Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587893459 UWNLOLQKDJYDCZ-UHFFFAOYSA-N 407.272 4.110 30 1 HIEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(Oc4ccccc4)cc3)c2c1 1857617043 MTQCQYWXPPJMQL-UHFFFAOYSA-N 406.401 4.255 30 1 HIEF CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1 95589915 IZQBFFXMDOOSIE-UHFFFAOYSA-N 409.493 4.021 30 1 HIEF in-vitro FC(F)(F)c1ncc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc-2[nH]1 587089658 AIMPTCRTOFWMBB-UHFFFAOYSA-N 406.130 4.248 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c([N+](=O)[O-])c(NC(C)=O)c1 587899439 DDVIWQQOZBYHDA-UHFFFAOYSA-N 423.650 4.378 30 1 HIEF C=C1[C@@H](N(C)C)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356621753 OXUFUKZQFXWGDX-XWIGSWDLSA-N 400.651 4.464 30 1 HIEF C=CCOC1=CC2=C3c4ccc(OCC=C)cc4OC[C@@]3(OCC=C)CC2=CC1=O 45390314 WEVGLSMPQZTUFK-VWLOTQADSA-N 404.462 4.338 30 1 HIEF CN(C)/C=N/c1nc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc2s1 84615392 NWVGKLQNBWHMIZ-FYJGNVAPSA-N 410.524 4.472 30 1 HIEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)C1=O 95589202 BTNDIZMDUARTLJ-VCHYOVAHSA-N 418.415 4.463 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N[C@@H]3CCc4ccccc43)nc2)cc1 113413917 JYIIURUARNQDQQ-IQGLISFBSA-N 410.521 4.043 30 1 HIEF COc1cc(Cl)cc(C=O)c1OCc1nc2cc(C#N)cc(Br)c2[nH]1 587065588 USMGMTYPRCXKEU-UHFFFAOYSA-N 420.650 4.251 30 1 HIEF COc1cc([C@@H](CC=C(C)C)SC(C)=O)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857634000 GKVCPEPFNOFYCL-XEGXOWPUSA-N 404.488 4.307 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@H]5CC[C@@]4(C2)[C@H]1OC(=O)C(C)=CC 2356663283 AARCBQSVLWIXHM-GFYQCIGMSA-N 400.515 4.413 30 1 HIEF C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)[C@@H](CCCO)[C@H](OCC)O1 13634555 ZTJMBAUUSGXQHO-HYFFOGBASA-N 402.512 4.380 30 3 HIEF CC(C)C/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796566 SWLNUQSMWKYMJE-UFFVCSGVSA-N 405.502 4.263 30 1 HIEF CCCC(=O)O[C@@H]1C/C=C(/C)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C 38838135 OHZHMWYSORYJOB-NKEHCZCYSA-N 402.531 4.008 30 1 HIEF COc1ccc(OC)c([C@H]2c3c(C)nn(-c4cccc(Cl)c4)c3OC(=N)[C@@H]2C#N)c1 169690923 OCNQFFKLOPCZDD-YLJYHZDGSA-N 422.872 4.493 30 1 HIEF COc1c(C)c([C@@]2(C)O[C@@H]2/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)oc(=O)c1C 238778466 JSVLNARHSWZARV-UANOZRBSSA-N 416.514 4.107 30 1 HIEF N#Cc1cc(Cl)c2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2c1 587001118 WKPXCIZXXAZYSK-UHFFFAOYSA-N 416.618 4.329 30 1 HIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(C)C 587882728 LGNVUDVFQMEPPB-UHFFFAOYSA-N 406.309 4.500 30 1 HIEF CCOc1cc(Br)c(C#Cc2cc(Cl)ccc2OC)c(C=O)c1O 587900264 NTVWHUPFVUXMQK-UHFFFAOYSA-N 409.663 4.428 30 1 HIEF N#CCCn1cc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(-c2ccccc2)n1 962730078 LPDPVZJEHYJUSL-CTNGQTDRSA-N 424.426 4.199 30 1 HIEF N#C[C@@H](c1cccs1)[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930956 XGCFNPUWUHXJDT-IRFCIJBXSA-N 406.463 4.193 30 1 HIEF C=C(C)[C@@H]1C=Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 2356707943 BVFMAGRNJQHBSP-KNXBSLHKSA-N 406.434 4.174 30 1 HIEF N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207534 WYNVSVSSVSCKHU-AEFFLSMTSA-N 406.244 4.254 30 1 HIEF C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O 14780804 ZIFOBFDMFABKAN-XXBNENTESA-N 424.493 4.498 30 1 HIEF biogenic O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](S)Cc1ccccc1 27843717 BNECOBGISSOLPT-FCHUYYIVSA-N 405.519 4.007 30 1 HIEF in-vitro Brc1ccnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586907210 ABGJMDIFRDJKHI-KRWDZBQOSA-N 406.324 4.370 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587229749 CKBKRLCZRFPKGM-UHFFFAOYSA-N 405.364 4.430 30 1 HIEF CCCSc1nc(N/N=C/c2cccs2)c2nnn(Cc3ccccc3)c2n1 1772578908 GLDNKSVAHDZKGM-UDWIEESQSA-N 409.544 4.279 30 1 HIEF CN(O)C(=O)C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1857586735 VPGGVFDKMHYFJL-NRFANRHFSA-N 407.466 4.116 30 1 HIEF C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OC(C)C)c1 1857648846 JCWSCAMMMAZPQC-OAQYLSRUSA-N 413.470 4.152 30 1 HIEF COc1ccc2[nH]cc(CC/N=C(\S)Nc3ccc(Br)cn3)c2c1 13759886 ZEJLSIOKNOUHSH-UHFFFAOYSA-N 405.321 4.274 30 1 HIEF CCCC[C@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1 82065618 CFVWFASWUATBED-FGZHOGPDSA-N 407.514 4.285 30 1 HIEF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)[C@@H]2c2ccccc2)cc1 138053814 UWDGROJDEXNLBM-IBGZPJMESA-N 407.466 4.379 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253634499 OUOTWPPGMFPYRH-RXUCEYLOSA-N 412.551 4.404 30 1 HIEF FC1(F)Oc2cc3nc(-c4c(C(F)(F)F)n[nH]c4C(F)(F)F)[nH]c3cc2O1 587120559 PAHRUFZXCIRYSK-UHFFFAOYSA-N 400.185 4.312 30 1 HIEF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(C2CC2)n1 587229322 FEJUCAAAWDKWHQ-UHFFFAOYSA-N 424.892 4.447 30 1 HIEF Nc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878783 UNJGUQJMHGAWHI-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF CC1(C)COC(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)=N1 587882393 XKNOZHUSLYXKHC-UHFFFAOYSA-N 415.320 4.259 30 1 HIEF C=C(C)[C@H]1CC[C@](C)([C@@H](O)Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 1772643110 ABBWPHOPEHIWTA-KYXSSBDRSA-N 424.493 4.117 30 1 HIEF COC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 199721178 GFUDNKDASYCJQQ-JYFHCDHNSA-N 415.464 4.434 30 3 HIEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055585 DOVHGQYQZWHOKF-AEFFLSMTSA-N 406.244 4.254 30 1 HIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@@]4(C)[C@@H]3CC[C@]12C 26393696 MYXJVSPEMIHFKQ-FHXYSCBJSA-N 413.606 4.084 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1 28564770 XCEAUELSIXURQB-UUILKARUSA-N 409.463 4.103 30 1 HIEF in-vivo Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](O)C2)ccc2[nH]ccc12 45384298 PQUHKNDRTYATRD-XQASTXFUSA-N 401.514 4.347 30 1 HIEF CN(C)/C=C1\C(=O)CC(C)(C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333409 GGJJSNVIISAHGK-XLBVQKPNSA-N 423.484 4.464 30 1 HIEF COc1cc(C#N)ccc1OCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570448 IWSGTXKIIQTFSG-SIKLNZKXSA-N 417.417 4.072 30 1 HIEF CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587728797 BJVFYTBJWKJZBD-MJLGCCKJSA-N 411.315 4.067 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)nncc2c1 587886748 XQFYWUKBHSGVDG-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(-c2c[nH]cc2C(=O)O)cc2c1OCCO2 587911008 DQJLZJMOQYWIDN-UHFFFAOYSA-N 409.825 4.213 30 1 HIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(F)c(Br)c1N 587914660 FUOOJLFVZRSGEF-UHFFFAOYSA-N 412.642 4.019 30 1 HIEF N#CC[C@@]1(c2cccc(C#N)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961843 WLKQHPBNFQWQAZ-QFIPXVFZSA-N 411.427 4.386 30 1 HIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCCC(C)=CCCC(COC(C)=O)=CC[C@H]12 2356688623 GYBVFKFSUVDOEQ-XPWALMASSA-N 416.514 4.362 30 1 HIEF COc1cc(/C=C2\C(=O)c3ccc(O)cc3O[C@@H]2c2ccc(O)c(OC)c2)ccc1O 103216306 JWUUTMDDJHKKEU-GYJKOMSBSA-N 420.417 4.221 30 1 HIEF CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1[C@H]2CN([C@H](C)CC#N)C[C@H]21 148080355 QCJFAISMDLFRKS-IBWPGLOJSA-N 418.467 4.074 30 1 HIEF CCOC(=O)C1=C(C)OC(=N)[C@@H](C#N)[C@@H]1c1cc2ccccc2nc1N1CCCCC1 169687869 FYLDDOQTNIFHKX-RXVVDRJESA-N 418.497 4.293 30 1 HIEF Cc1cccc(C[n+]2ccc([C@@H]3c4c(c5ccccc5oc4=O)OC(=N)[C@@H]3C#N)cc2)c1 169730385 DFOOFDVGESGDRB-IRLDBZIGSA-N 422.464 4.079 30 1 HIEF N#Cc1nc(Cl)cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12 586998077 GLYQMQXBYCKCGG-UPHRSURJSA-N 403.623 4.145 30 1 HIEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587333406 GGJJSNVIISAHGK-NRIYLFDFSA-N 423.484 4.464 30 1 HIEF Nc1nc2c(Cl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587898576 JFSZGGKWBNFESK-UHFFFAOYSA-N 424.740 4.549 30 1 HIEF CCCSc1nc(N/N=C/c2ccccc2)c2nnn(Cc3ccccc3)c2n1 1772639510 XFJIUVAQPHPXHE-HYARGMPZSA-N 403.515 4.218 30 1 HIEF CC(C)(C)OC(=O)N1C/C(=C\c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 1857546426 LPQPPUPQOBDHLZ-XOBNHNQQSA-N 407.466 4.385 30 1 HIEF CN(CCC#N)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587571922 MZIVQYYFLGJPHZ-URXFXBBRSA-N 400.434 4.445 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc3c(c2)OCO3)N1 587729205 BVHREVOHYVVMAG-WYRIXSBYSA-N 403.251 4.008 30 1 HIEF C=CCOC(=O)NC1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587739544 AONJOGYYNYZJQD-RMQJPMRHSA-N 411.315 4.173 30 1 HIEF O=Cc1cccn1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882142 MOWLXUWSWLZAHR-UHFFFAOYSA-N 411.288 4.307 30 1 HIEF COC(=O)/C=C\c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893759 BVSHRGBNUHMVSA-NTMALXAHSA-N 420.267 4.029 30 1 HIEF C=CCSc1nsc(NC(=O)Nc2ccc(I)cc2)n1 1857555316 ZNLKTXXWCACMOG-UHFFFAOYSA-N 418.285 4.065 30 1 HIEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)c1 95877774 PVJUJXJQWNLLFJ-TUSQITKMSA-N 415.537 4.482 30 1 HIEF CC1(C)Cc2c(C#N)c(SCCc3ccccc3)nc(N3CCCOCC3)c2CO1 299863323 KYAGCHXFIXSRBM-UHFFFAOYSA-N 423.582 4.366 30 1 HIEF N#Cc1nc(Cl)cc2nc(-c3cc(Cl)cc(I)c3)[nH]c12 587182963 RLYDPAZCKBYREE-UHFFFAOYSA-N 415.021 4.408 30 1 HIEF COC(=O)c1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c(F)c1Nc1ccccc1 587249611 PBXMGGVRAZSZCF-UHFFFAOYSA-N 401.401 4.353 30 1 HIEF COC(=O)c1cccc(Cl)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874585 CGVQICJYSIDZJT-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@](c3cccs3)([C@@H]3O[C@H]3c3ccccc3)c3cccc1c32 963029360 RNKVSNXQTXVKTB-VBICKZDXSA-N 402.519 4.185 30 1 HIEF CCCCCC#C[C@]1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2cnn[nH]2)C(=O)N1 1772629827 OITKYVMCXWKTFO-OAQYLSRUSA-N 416.447 4.429 30 1 HIEF C=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@H]2C1 1857551431 MSFNOOQIVMONFK-CMOSFIGNSA-N 408.579 4.462 30 1 HIEF O=C(CCCCCN1C(=O)c2cccc3c(Nc4ccccc4)ccc(c23)C1=O)NO 1857584110 HNNSHRLHFRPHCC-UHFFFAOYSA-N 417.465 4.245 30 1 HIEF CO[C@@](C)(/C=C/[C@@H](C)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C 140991939 JLTZJSMHAJUVNI-QEUWHBNPSA-N 414.586 4.368 30 1 HIEF CC[C@H](Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587882603 HNBPGJZDRURQOL-QGZVFWFLSA-N 418.320 4.357 30 1 HIEF Cc1nnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)o1 587894121 ADPJPQFDGYFXEG-UHFFFAOYSA-N 418.255 4.201 30 1 HIEF C[C@H](C#N)Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963185637 RWDFEUXAIMDURI-APEXYLGGSA-N 424.806 4.338 30 1 HIEF CCOC(=O)[C@@]1([C@H](C#N)c2ccccc2)c2cccc(Br)c2CCN1C 963282102 VFXTZQAEWQGULG-NQIIRXRSSA-N 413.315 4.003 30 1 HIEF C=C1C(=O)O[C@H]2C[C@H]1OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC=C2CC=CC(=O)[C@@]21C 2356354884 AFCMRIBPEAJIRZ-HCJQIIDQSA-N 408.538 4.407 30 1 HIEF C=C1c2c(c(O)c(C)c3ncsc23)O[C@H](C(C)(C)O)C[C@H]1OC(=O)C(C)=CC 2356767326 AONAZOLOPHLZDH-KGLIPLIRSA-N 403.500 4.124 30 1 HIEF COC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587811519 NQHMHCLXPQYLKS-PRWKNARSSA-N 402.263 4.093 30 1 HIEF COc1ccc(OCC#N)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587728710 ATZCXCBXCZLSRN-NSPYISDASA-N 405.267 4.123 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(I)c2c1 587917793 TYBJPBKAPLHDDT-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF O=C1C2=C(O[C@H](c3cn(-c4ccc(Cl)c(Cl)c4)nn3)C2)C(=O)c2ccccc21 1857652678 XDPRHNAKUFSENP-KRWDZBQOSA-N 412.232 4.369 30 1 HIEF CCCCCCCCOc1cc(O)c2c(c1)C(=O)c1cc(C(=O)O)cc(O)c1C2=O 103174142 YLYMYSGWPPTDSJ-UHFFFAOYSA-N 412.438 4.311 30 1 HIEF C=CCc1cccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587170247 PYRHKYHUIROHAB-QFIPXVFZSA-N 421.497 4.498 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)cnc3[nH]2)c1 587231492 XKTTVEOFDPWEHL-UHFFFAOYSA-N 405.259 4.266 30 1 HIEF CCCCCCCCCc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)N[C@H]1CCOC1=O 587646735 JERLJSJSOQIDJR-KRWDZBQOSA-N 415.490 4.415 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(C=O)cn2CC(=O)N1CCCC1 587908966 NIGMNLMQGFWZDB-UHFFFAOYSA-N 420.896 4.138 30 1 HIEF CC1(C)O[C@@]23[C@@H]4CC[C@H]5[C@@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@@H]3[C@H](N)[C@H]1C4 2356624800 PKKFLCOHQVSTSB-XDTSLAMLSA-N 405.582 4.448 30 1 HIEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(NS(C)(=O)=O)c4)nn23)cc1 82082769 MEJZCSGJRJNBRP-UHFFFAOYSA-N 421.482 4.043 30 3 HIEF CC(=O)O[C@H]1C[C@@]2(O[C@@H]2C[C@@]2(C)[C@@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O1 38148126 HZLOGZGIGYPTFC-FWKXOPAPSA-N 406.519 4.122 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@H](O)CCCC2 587885138 XYIFCAHUFWPYAT-OAQYLSRUSA-N 402.321 4.464 30 1 HIEF CC=C[C@H](C)C(=O)O[C@@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)[C@@H]2[C@@H]2CC[C@@H]3O[C@@]3(C)[C@]21C 2356725776 SXRBFYGAVUBLEW-HQACYZMRSA-N 414.498 4.211 30 1 HIEF C=CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)OCC)CC3)cc1 27320074 HSMXGSPYEPPQTN-QGZVFWFLSA-N 419.525 4.098 30 1 HIEF C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N3CCCCC3)cc2)CC1 28760656 ITGWIHHUSDZULY-VWLOTQADSA-N 403.570 4.206 30 1 HIEF CN(C)CCCNc1nc(N/N=C/c2ccc(F)cc2Cl)nc2ccccc12 84708028 YBIFUSJTMGFDLB-ZMOGYAJESA-N 400.889 4.232 30 1 HIEF CCOC(=O)[C@H]1CN(c2ccc(Cl)cc2)/C(=N/C(=N/C)c2ccccc2)S1 103190180 IMXICZAHPBPXQH-JMQOMVBDSA-N 401.919 4.258 30 1 HIEF COC(=O)c1cc(Br)c2[nH]c(C#Cc3ccc(Cl)cc3C)nc2c1 587066704 GEAWUDPZMLFFHJ-UHFFFAOYSA-N 403.663 4.474 30 1 HIEF N#CC[C@@]1(c2cccc([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573915 DKXMNRHKGXADMR-UGKGYDQZSA-N 402.362 4.071 30 1 HIEF C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC=O 587623118 LIUYFDRMFNCAAD-VIFPVBQESA-N 421.295 4.134 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587749130 XDRPGJUWBNCSNP-MLCYQJTMSA-N 404.239 4.166 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccnc(Cl)c2c1 587889139 VRGKODZQHDONFP-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF O=C1C=C(Cl)[C@]2(C=C1Cl)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962963417 YELLAOGWCHWPGC-SFHVURJKSA-N 418.242 4.380 30 1 HIEF N#Cc1c([C@H]2CCCNC2)cc(-c2c(O)cccc2OCC2CCCCC2)nc1N 28362659 OMOYPZZPBXLXLP-KRWDZBQOSA-N 406.530 4.334 30 1 HIEF CCCCCCCCOc1cc(O)cc2oc(=O)c(N3CCN(C)CC3)c(C)c12 96914066 QGBQMISKNUKBMW-UHFFFAOYSA-N 402.535 4.298 30 1 HIEF CC(=O)N1CCCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884018 BJUBJAPZXCLODG-UHFFFAOYSA-N 415.320 4.003 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc2cc(C(=O)O)c(=O)oc2cc1OC(C)C 587907919 SDDMCSMIMWUTBC-UHFFFAOYSA-N 412.825 4.340 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Br)nn1 587913283 MYMJVEFPCDLNIR-UHFFFAOYSA-N 402.473 4.063 30 1 HIEF N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@@H]1C2 653895441 LOZAOFDCUDUZNL-CQSZACIVSA-N 421.859 4.356 30 1 HIEF COc1ccc2c(c1OC)[C@@H](c1ccc(Br)cc1C#N)N(C)[C@@H](C)C2 962627341 OZDYWBVLEMOQKF-HXPMCKFVSA-N 401.304 4.304 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@@H]2C=C(C(=O)O)[C@H](C)C[C@@]23OC(=O)C(=C1O)C3=O 2356344091 ZMTZYWMVRQRCEK-RNVYLBQQSA-N 402.487 4.123 30 1 HIEF CC(=O)Nc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 5833319 BFQKBYHHLDVGBJ-UHFFFAOYSA-N 413.268 4.343 30 1 HIEF COc1ncccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176426 XXPCNHWQJGWADT-KRWDZBQOSA-N 412.511 4.327 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc3c2OCCO3)N1 587729146 BTSCCDRROMVQEZ-ODXCJYRJSA-N 417.278 4.051 30 1 HIEF COC(=O)c1cc(Cl)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875574 XWVFBYNLENXISE-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF CN[C@H]1CCC[C@@H](n2cc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)n2)C1 100411282 NMCMBEJKNQYJAZ-QOEPDLRYSA-N 401.514 4.440 30 1 HIEF COc1ccccc1-c1csc2nc(C#N)nc(N3[C@H]4CC[C@H]3CC(OC)C4)c12 146414091 QRTDHETUOMLPCO-KBPBESRZSA-N 406.511 4.385 30 1 HIEF CC(C)(C)c1nc2ncccn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890657 PUZYEHFZYNWESG-UHFFFAOYSA-N 415.324 4.044 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(CO)sc12 587899022 RDUJSLVBHHJPGA-UHFFFAOYSA-N 404.318 4.411 30 1 HIEF N#Cc1ccc2cc3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc-3n(-c3ccccc3)c2c1 1857570816 KPPGPXBCWVOJFR-UHFFFAOYSA-N 424.847 4.166 30 1 HIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(Br)c1 1857575348 SVCWCPKYNUVYBR-INIZCTEOSA-N 419.344 4.396 30 1 HIEF C=CCO/N=C/c1ccc(OCCC2CCN(c3ccc(Cl)nn3)CC2)cc1 26935243 ADRADQHVTLTSIG-XQNSMLJCSA-N 400.910 4.352 30 1 HIEF N#Cc1c([C@@H]2CCCNC2)cc(-c2c(O)cccc2OCC2CCCCC2)nc1N 28362653 OMOYPZZPBXLXLP-QGZVFWFLSA-N 406.530 4.334 30 1 HIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3F)C2)c1 29393754 QGAROWKDUWSNKV-SFHVURJKSA-N 412.484 4.303 30 1 HIEF COc1ccc(CON=C2c3cccc(OC)c3C(=O)c3c(OC)cccc32)cc1 58599389 VWHGKAQRYCPUSJ-UHFFFAOYSA-N 403.434 4.226 30 1 HIEF C[C@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2ccc(-n3cncn3)cc2)CC(C)(C)C1 72102029 ASCSQEMAHOEQLP-IRXDYDNUSA-N 420.517 4.395 30 1 HIEF O=C(/C=C/c1cn([C@@H](/C=C/c2ccccc2)Cc2ccc3ccccc3c2)nn1)NO 72177648 BBHXYIGEKBBSNN-NVYBWLGASA-N 410.477 4.447 30 1 HIEF C/C(=N\OCC1CC1)c1ccc2nnc([C@@H](C)c3c(F)cc4ncccc4c3F)n2n1 96170382 MQFWBFIXBQBIIU-YEAWRNRESA-N 422.439 4.253 30 1 HIEF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(C(=O)CC#N)C[C@@H]4C3)cc12 226066997 FVTUQHCVBUMWDH-HOTGVXAUSA-N 416.456 4.153 30 1 HIEF COC(=O)/C=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893758 BVSHRGBNUHMVSA-CSKARUKUSA-N 420.267 4.029 30 1 HIEF C=C(C)Cn1c(SCC(=O)c2ccncc2)nc2sc3c(c2c1=O)CCCC3 653733762 LJTUUWGYXZRFAM-UHFFFAOYSA-N 411.552 4.283 30 1 HIEF C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O 8860670 DIHDSEMUVWKYSB-QHCPKHFHSA-N 406.459 4.016 30 3 HIEF Cc1ccc(CNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(C#N)cc3)n2)o1 82159620 UHNQLCDNBHIOEJ-UHFFFAOYSA-N 415.497 4.401 30 1 HIEF C[C@@H](Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1C#N 95576118 LLKOJVHAJZHGDJ-LLVKDONJSA-N 402.328 4.089 30 1 HIEF CN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2 101096963 JFHSXTVRMLNYBV-UHFFFAOYSA-N 404.473 4.487 30 1 HIEF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C#N)c2)c(F)c1 224716392 GLBGYIWJTZKZHS-UHFFFAOYSA-N 424.501 4.085 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C=C1/[C@H](O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 253635091 ROPFPQOXIPMNES-DVGNGWRLSA-N 420.546 4.271 30 1 HIEF C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]12 473247525 FCOPNNZWZUOYMP-IHDNQRHQSA-N 412.482 4.009 30 1 HIEF N#Cc1cc(F)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587555992 IHKHTUGDOVDCFB-WIYYLYMNSA-N 406.325 4.014 30 1 HIEF CC(C)(C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884325 IXOYPNIPRUOIML-UHFFFAOYSA-N 404.293 4.066 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1Br 587888940 DXYKFRXKJTWRTO-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc([C@@H](O)C(F)(F)F)c1 587892146 ZUIKWSRMROAKPW-MRXNPFEDSA-N 422.255 4.361 30 1 HIEF C=CCOC(=O)N[C@@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1ccc(C)cc1 1857623344 QVOZVGIFQGHYNV-JOCHJYFZSA-N 408.498 4.185 30 1 HIEF CCCCCCCC(O)=C1C(=O)O[C@@]2(C)C(=O)c3cnc(C=CC(=O)O)cc3C=C12 2356665106 TYLCHVKPMJNALF-HSZRJFAPSA-N 411.454 4.247 30 1 HIEF CC=CCC[C@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C 2356767514 CTZHAVGBLACXEB-AWRGLXIESA-N 402.531 4.475 30 1 HIEF N#C[C@@H](C(=O)COC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 13043468 YAYKQOIBRQFBIL-SFHVURJKSA-N 415.474 4.228 30 1 HIEF CCCCCC[C@@H]1[C@@H](CO)C[C@@H]2CC3=C(CCCCN=C(N)N)C(=O)C[C@@]31C2(C)C 85549659 ZLBWHNGFTBPFDT-QNRRCFITSA-N 417.638 4.331 30 1 HIEF biogenic,in-vitro N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)c1cccc(F)c1 95668721 JWQPNIZWRPFNRA-XPWALMASSA-N 404.416 4.124 30 1 HIEF O=C(CCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO 299834518 JOBPOWRSBCSUSW-UHFFFAOYSA-N 410.499 4.267 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#CC(C)(C)O)s2)N1 587846827 IHWGXAQAFSFRBG-ZMZPIMSZSA-N 408.336 4.396 30 1 HIEF CC(=O)/C=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894378 HCVBSPHERZXAEX-GQCTYLIASA-N 404.268 4.445 30 1 HIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@]3(Br)C(=O)C[C@@]12C 263591442 NWFOHSCPTMLQIH-VLWQACTDSA-N 407.348 4.420 30 3 HIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(N2CCOCC2)nc1 963189643 CXPQMOBCXDEUSO-RSXGOPAZSA-N 410.521 4.131 30 1 HIEF O=C(/C=C/c1ccc(N2CCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O 1772636298 SMKQOHDTZUBTND-KPKJPENVSA-N 406.482 4.483 30 1 HIEF C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1 1857639401 GQINRUWVBHJYMR-FNVCAUGXSA-N 410.477 4.186 30 1 HIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC(=O)[C@](C)(COC(C)=O)[C@H]1C[C@@H]3OC(C)=O 2356349248 AHEXATSOWXDZSD-CZWNVCMPSA-N 402.531 4.239 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@@H]12 2356510628 GBKNBSOFIBRPBO-KAOXLYBCSA-N 416.514 4.361 30 1 HIEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc3ccccc3c2)CC1 72103599 PKMRXOFPXYRTJF-ROMGYVFFSA-N 419.481 4.356 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2nc3ccccc3[nH]2)N1 587801274 FLSLMOKIPKBDPL-QAMHXRKUSA-N 402.267 4.023 30 1 HIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(C=O)c[nH]c12 587888598 JXHDWUZXEHINQA-UHFFFAOYSA-N 415.276 4.006 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(O)c(Br)c1F 587915330 OYDIBQVEUKQPQW-UHFFFAOYSA-N 400.587 4.264 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/[C@H](O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169310132 ROPFPQOXIPMNES-LUTKRCCASA-N 420.546 4.271 30 1 HIEF N#Cc1cc(Br)c2[nH]c(C(F)(Br)Br)nc2c1 587089156 YIAQQZFSZVPPLI-UHFFFAOYSA-N 411.854 4.067 30 1 HIEF CC(C)(C(=O)O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883147 YOKOPEJJVLPZPR-UHFFFAOYSA-N 404.293 4.066 30 1 HIEF COC(=O)C(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884638 OVQOXOQLTREBTI-UHFFFAOYSA-N 418.320 4.154 30 1 HIEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c(F)c1Cl 587893227 NZZZRUUNOCSKFO-UHFFFAOYSA-N 403.643 4.218 30 1 HIEF CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905411 SKUNYKWXPSTYJD-FQEVSTJZSA-N 423.896 4.189 30 1 HIEF CC[C@H](C)CCCCCCCC[C@H](O)C=Cc1cc2c(nn1)C(=O)C(NC)=CC2=O 2356589380 WTRVVOIWIXMDPH-HKUYNNGSSA-N 413.562 4.500 30 1 HIEF CCCCC#C[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 102209269 KDVYPFHVMGVZMR-LLNBACGCSA-N 412.570 4.466 30 1 HIEF C[C@H]1Cc2ccccc2C[N@+]1(C)CC(=O)c1ccc(I)cc1 253590419 WVEVCRPOBKLNCZ-LHSJRXKWSA-N 406.287 4.065 30 1 HIEF CC1=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]3(OC(=O)CC(C)C)C=C[C@@](C)(O3)[C@H](O)C[C@H]12 2356793630 KQXYVBAPCRRWLX-ROGZFDAASA-N 416.558 4.362 30 1 HIEF COc1ccc(OC)c(C(=O)OCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c1 28389076 CFJCTKYFSMWBCX-UHFFFAOYSA-N 424.449 4.168 30 1 HIEF CC(C)C[C@@H](C(=O)O)n1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 1857770286 DAEFLPGUVADPIF-SFHVURJKSA-N 403.434 4.436 30 1 HIEF C=CCN1C=C2C(=O)[C@@](C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1c1ccsc1 13816945 ZACYLYYVONCLNL-QHCPKHFHSA-N 409.507 4.045 30 3 HIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1 3962193 FTLQSQQQFMZPKO-UHFFFAOYSA-N 402.469 4.297 30 1 HIEF biogenic,in-vitro C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(CO)cc(O)c1OS(=O)(=O)O 14710092 ARPGKQOQOJVVIJ-LDQIIQMXSA-N 424.559 4.407 30 1 HIEF biogenic C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c3ccccc3nc-2c1O 101846988 VZLRMYCHKWQLJU-UHFFFAOYSA-N 420.494 4.167 30 1 HIEF C=C[C@]1(C)C=C2[C@@H]3O[C@@H]3[C@H]3C(C)(C)CC[C@@H](OC(C)=O)[C@]3(C)[C@H]2[C@H](OC(C)=O)C1 238759728 FONIRPCBAALXOQ-YNJLSJMZSA-N 402.531 4.212 30 1 HIEF C=C[C@](C)(CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 2356655896 PCAPBNLFWALECM-HWYNXTFBSA-N 424.622 4.046 30 1 HIEF COc1cc(C(=O)/C(Br)=C/c2ccc(N(C)C)cc2)cc(OC)c1OC 29559991 XEVDCKYPEXDAAG-YBEGLDIGSA-N 420.303 4.397 30 1 HIEF O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)N1CCN(c2ccccc2)CC1 72185387 UMCGMGHBFPUVKR-LVWGJNHUSA-N 408.889 4.485 30 1 HIEF C[C@@H]1C(=O)C2=C(O[C@@H]1C)C1=C(OC(C)(C)C=C1)[C@@H]1C(c3ccccc3)=CC(=O)O[C@H]21 95912351 AURANRRSUJGVOJ-FEQIZKMYSA-N 404.462 4.122 30 1 HIEF biogenic,in-vitro N#Cc1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@@H](O)CO)n2)cc1 114592492 IBYVOVYCXRENLI-IBGZPJMESA-N 400.356 4.457 30 1 HIEF C[C@H](NC(=O)[C@H](C)C#N)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149979652 ABUCFVHTBCRQRN-MSOLQXFVSA-N 403.526 4.416 30 1 HIEF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CC#N 587734948 TXIOJLGZBVIEBC-YUNKPMOVSA-N 403.295 4.461 30 1 HIEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587883088 VYQVGRVTXBUMHJ-UHFFFAOYSA-N 420.292 4.189 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)nc(O)c2c1 587886150 FAIOPDKCJCIZFN-UHFFFAOYSA-N 420.683 4.006 30 1 HIEF C#CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1OC 1857634651 QDJXBISDZBILDO-MKICQXMISA-N 402.446 4.024 30 1 HIEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)O[C@H](OC)C(=CCC=C(C)C)[C@@H]1CC(=O)O 2356396852 XQMYZQKSXNUVAQ-XXTHSBEZSA-N 422.518 4.184 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@H]1C(=O)C=C(C)CC[C@H]1OC(=O)C=C1C 2356527491 CBKCPLQQBQROID-AZEFOPTJSA-N 416.558 4.348 30 1 HIEF COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C#N)cccc12 26935759 RSMCOVBYBBQLRV-UHFFFAOYSA-N 418.478 4.383 30 1 HIEF CC[C@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27214719 BYXAGCCQDSIWHH-TWKSCWINSA-N 406.611 4.139 30 1 HIEF N#Cc1c(Cl)c(Cl)c(C(C(=O)c2ccccc2)=C2NCCN2)c(C#N)c1Cl 45337190 LUKDZRBVDSJXHV-UHFFFAOYSA-N 417.683 4.134 30 1 HIEF O/N=C(/c1cccnc1Oc1ccccc1Cl)N1CCN(c2ccccc2)CC1 72185523 GOVNGMRCKSPGFX-DAFNUICNSA-N 408.889 4.485 30 1 HIEF C/C=C\CC[C@@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C 95099581 CTZHAVGBLACXEB-CAKBTNLISA-N 402.531 4.475 30 1 HIEF biogenic,in-vitro CC(C)N1CCN(C2=C(Nc3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1 169304728 YCYZHDWERFQGOK-UHFFFAOYSA-N 409.917 4.069 30 1 HIEF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC#N 587731065 HHXUYGNZYHTABE-JEOXALJRSA-N 405.267 4.123 30 1 HIEF CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587881345 UXQWWOGJUVKVFZ-UHFFFAOYSA-N 401.293 4.364 30 1 HIEF CCOC(=O)c1nc(Br)sc1C#Cc1cc(Cl)ccc1OC 587920812 NLQURLUGCOCONM-UHFFFAOYSA-N 400.681 4.144 30 1 HIEF N#CC[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926919 OEQHHNDYZKNMKD-UPVQGACJSA-N 418.424 4.080 30 1 HIEF CC1=NN(c2ccc(Br)cc2)C(=O)[C@]12C=CC(=O)C=C2c1ccccc1 1857561335 UCYQQCIXDWJNSR-OAQYLSRUSA-N 407.267 4.381 30 1 HIEF CCc1nn(C)c(CO/N=C\c2c(C)nn(C)c2Oc2ccc(OC)cc2)c1Cl 1857774016 NHCSVBXSKMURLP-JJFYIABZSA-N 417.897 4.029 30 1 HIEF CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCC3CCCC3)nn2)O1 40933363 UYZBRPZHQZVDCD-PJIZGREPSA-N 414.594 4.213 30 1 HIEF Cc1ccc(-c2noc([C@@H]3CC/C(=N/O)C3)n2)cc1NC(=O)c1cnc2ccccn12 217872410 QNHNEQWNQVGZLK-UYLNCSMPSA-N 416.441 4.043 30 1 HIEF CCOC(=O)Cc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587231469 XCXVVPKJEISYHK-UHFFFAOYSA-N 411.465 4.214 30 1 HIEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587896480 KJKUOCQOKOJDDO-UHFFFAOYSA-N 408.306 4.124 30 1 HIEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc([N+](=O)[O-])cc1 1857562892 XZGMAAFMIJJKTK-RGVLZGJSSA-N 422.495 4.456 30 1 HIEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccc(C)cc2)c1Cl 1857764740 OSTMPKYQAVAOIO-SSDVNMTOSA-N 401.898 4.329 30 1 HIEF CC(=O)O[C@H]1[C@@H]2C=C(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C)C3(C)C 2356444890 NGGOVTJUPVNNNR-CRGOQACQSA-N 402.531 4.404 30 1 HIEF COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1 197200406 RVYBEYDDKJTSQR-UHFFFAOYSA-N 411.698 4.335 30 1 HIEF CCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473201006 PFXHOENAEUQLON-UHFFFAOYSA-N 413.430 4.084 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2cnc(Cl)nc12 587898123 CZHTWBZCVNHYIV-UHFFFAOYSA-N 410.713 4.362 30 1 HIEF N#Cc1ccc2c(c1)CC[C@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963185133 KLVUFEOTRFPGMC-HKUYNNGSSA-N 406.791 4.019 30 1 HIEF COc1ccc(COc2cc(OC[C@H]3CO3)cc3oc4ccccc4c(=O)c23)cc1 1772573479 NDZJOBKJBQEKDO-SFHVURJKSA-N 404.418 4.311 30 1 HIEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)OC)cc2)c2cccc(OC)c2)C[C@H]1C 28760367 PLYWNLJKNBHVGP-IMWIBFENSA-N 408.542 4.152 30 1 HIEF CCCCCCCCCCCCCC(=O)OC[C@@]1(CO)C/C(=C/C(=O)OC)CO1 34800468 UJWNKQHYTRYFHD-WNPPMXKSSA-N 412.567 4.482 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(Cl)c1F 102153857 FZXIXDQTLNIONE-PXNMLYILSA-N 403.793 4.200 30 1 HIEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCCN4CCCCC4)ccc3c2)cc1 584629725 MWZSXMAZYHEUEU-UHFFFAOYSA-N 400.482 4.114 30 1 HIEF C=C1CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]12COC(C)=O 13484119 OMOQXHPINAOUKL-PJYLTOCGSA-N 418.530 4.133 30 1 HIEF CO[C@]1(C#CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CN2CCC1CC2 28566256 QZXIHFJVAQJVKZ-JOCHJYFZSA-N 416.348 4.344 30 1 HIEF Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 71319352 SBLBYRMXWTVQCX-OEAKJJBVSA-N 400.394 4.288 30 1 HIEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)c1cccc(F)c1 95668703 JWQPNIZWRPFNRA-ZRBLBEILSA-N 404.416 4.124 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCCCC2)nc1 587887316 JZNPSIGYCSZULV-UHFFFAOYSA-N 416.352 4.479 30 1 HIEF C=CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@H]1CC2 1857535919 ZLJFPGNFHTUPPI-PXDATVDWSA-N 405.542 4.063 30 1 HIEF O=C(COc1ccc(C(=O)/C=C/c2cccs2)cc1)Nc1ccc2c(c1)COC2=O 1857759682 PXWVJSPAMFHIST-CSKARUKUSA-N 419.458 4.332 30 1 HIEF C=C(C)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 27983343 BNRLDMPZMGTURX-SYJHXPDWSA-N 402.531 4.116 30 1 HIEF COc1ccc(-n2nc(C#C[C@@H](C(C)C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1 28097129 JLMBKHWPBHBNOK-QFIPXVFZSA-N 418.497 4.002 30 1 HIEF C=CCN(C[C@@H](O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1 28130389 ZQQCUFPDWVXBTP-JOCHJYFZSA-N 403.526 4.289 30 1 HIEF Cc1ccc(CCNc2ncc(C(=O)NCC3CC3)c(-c3ccc(C#N)cc3)n2)cc1 82154863 AFKXINBLTXWXNE-UHFFFAOYSA-N 411.509 4.118 30 1 HIEF Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1 148485161 PFTSILFRTYLFOO-MRXNPFEDSA-N 413.481 4.121 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587746696 KFUOAEGHGGBLBE-VOJFVSQTSA-N 404.239 4.188 30 1 HIEF O=C1C=C(OCc2ccc([N+](=O)[O-])cc2)C=C/C1=C1/NNC=C1c1ccc(Cl)cc1 104021472 IMSUHSRKCIXQMW-QOCHGBHMSA-N 421.840 4.191 30 3 HIEF Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O 1487846 PWFARXSGRUQKRX-QHCPKHFHSA-N 417.417 4.379 30 1 HIEF CSc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2c2ccccc2OCC#N)cc1 96176860 IOTJCLZOSIRIBB-HXUWFJFHSA-N 422.506 4.436 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncccc2c1[N+](=O)[O-] 587879081 IIHQSJCGJINJQI-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF Cc1cc2[nH]c(-c3ccc(F)cc3)c(CCC/C(O)=N/S(C)(=O)=O)c2cc1C#N 29041432 ZBOGZELFAGAESY-UHFFFAOYSA-N 413.474 4.393 30 1 HIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCCN2CCCCC2)cc1C 72182881 ZFFHRSMBZSWCES-UHFFFAOYSA-N 414.575 4.424 30 1 HIEF C=CCN1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)CC1 72183288 KDJWVWCLIROHQQ-CLCOLTQESA-N 421.328 4.429 30 1 HIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@H]1C(=O)C=CC(=O)[C@H]12 102018702 GYSUJHLNYPKMAS-KBKFUKBSSA-N 406.522 4.168 30 1 HIEF C=C1C[C@@H](OC(C)=O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@H]12 238742821 UEZQKXQUGANOKW-FDXLXGPUSA-N 400.515 4.153 30 1 HIEF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@@H](C#N)C(=O)OCC)CC2=O 587469743 OWBCLIYUPVTACT-YADARESESA-N 407.466 4.217 30 1 HIEF COC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878539 JNOWGZHDZXLSHO-UHFFFAOYSA-N 424.711 4.073 30 1 HIEF COC(=O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894177 UGWOQJOVVPFVAA-UITAMQMPSA-N 420.267 4.029 30 1 HIEF CCCSc1nc(N/N=C/c2ccccc2F)c2nnn(Cc3ccccc3)c2n1 1772576080 VUZFKAMQLGOKFN-YDZHTSKRSA-N 421.505 4.357 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(C(=O)/C=C/c2ccccc2)c2ccc(Cl)cc12 1857617131 HAVDWYMAKXNKMU-BHSHVRLBSA-N 407.853 4.411 30 1 HIEF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(CC#N)c3)c(F)c2)ccn1 1857643003 HEYMQHRNTYMKJD-UHFFFAOYSA-N 419.416 4.083 30 1 HIEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@@H]12 2356717555 ULUIYCOUZXIMPX-SGNDLWITSA-N 402.531 4.366 30 1 HIEF COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(C)=O)cc2-c2ccc(Cl)cc2)cc1 11688098 LRGIPQJRKVRNOS-OAHLLOKOSA-N 409.873 4.179 30 1 HIEF CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cccc(C#N)c4)n3)ccc21 95755372 FFAUHWPZZRDNPB-UHFFFAOYSA-N 402.479 4.233 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)O/N=C(/C)N)[C@@]4(C)CC[C@@H]32)C1 118921493 IXXZGEYTGDHUTB-OHOJESAGSA-N 416.562 4.332 30 1 HIEF C=C(C)c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](N)C1 224619047 FEMLZOWSASZDMK-KRWDZBQOSA-N 411.513 4.043 30 1 HIEF N#Cc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cc1C#N 587183512 WTWQTCLNZOQCSD-UHFFFAOYSA-N 404.598 4.231 30 1 HIEF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(Br)=CC1=O 587680364 IOWOKWJRJSRWIB-XXFAHNHDSA-N 415.100 4.126 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(=O)cc[nH]c2cc1Cl 587886091 BHOQXRAHPINZPM-UHFFFAOYSA-N 419.695 4.199 30 1 HIEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCc1ccccc1 27430795 WYDJZBVFPQAYBU-WPCWPIEDSA-N 406.570 4.218 30 1 HIEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c(=O)oc12 95561487 DBAJLGFEYKGXEK-MDZDMXLPSA-N 416.428 4.173 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(=O)O[C@H]4c4ccoc4)C3=CC(=O)C[C@H]12 2356431213 HFMODWQJWPKJOG-IVKZUWOFSA-N 424.493 4.323 30 1 HIEF CC[C@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 27214722 BYXAGCCQDSIWHH-WINVYWFZSA-N 406.611 4.139 30 1 HIEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCc3c[nH]c4ccccc34)[C@@H]2CC1 40936318 FZGGDDNHSAVVGO-WLMUQHGESA-N 408.542 4.136 30 1 HIEF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1 100101606 VPRORPPOHNNROB-YXFZHOHLSA-N 424.504 4.206 30 1 HIEF N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)[C@H]2CC[C@@H](C(F)(F)F)CC2)n1 1772582212 VQDKNSUQYFPBCB-OKILXGFUSA-N 422.382 4.344 30 1 HIEF CC1=C[C@H](CNC(=O)NC(C)C)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356313619 OATVIFYZJOGUCO-YTFSRNRJSA-N 424.589 4.127 30 1 HIEF COC(=O)[C@H](CCC#CC=C(Cl)Cl)[C@@H](CCCC#C/C=C/Cl)NC(C)=O 14720741 VRCCZDSYIXKCQV-PNUWANSTSA-N 418.748 4.309 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2cccc(F)c2)ccc1-c1cc(Cl)ccc1Cl 29039706 PZECKEXFNKMEQL-UHFFFAOYSA-N 405.260 4.068 30 1 HIEF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccc(C#N)c2)cc1 100108939 KZGDUPVRHRQTLE-FVRPBGSPSA-N 424.504 4.206 30 1 HIEF CC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Cl)c2[nH]1)c1ccc(Br)cc1 586984207 CTZGAKIGSZUZPN-HNNXBMFYSA-N 417.694 4.270 30 1 HIEF CC(=O)n1cc(O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884247 GUCCLDABXSLEQK-UHFFFAOYSA-N 415.276 4.024 30 1 HIEF CC(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897511 HIJKJNGDULTZBE-UHFFFAOYSA-N 410.322 4.331 30 1 HIEF CC1=CC(=O)c2c(cc(C)c([C@H](C)C3=C(C)C(=O)c4cccc(O)c4C3=O)c2O)C1=O 2356367332 APOSECIMGPVABS-LBPRGKRZSA-N 416.429 4.231 30 1 HIEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)OC)cc2)c2cccc(OC)c2)C[C@H]1C 28760365 PLYWNLJKNBHVGP-YDIMBITNSA-N 408.542 4.152 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccccc1C 104111868 QUVXXZJJLRUVNB-HLINJFPTSA-N 411.498 4.400 30 1 HIEF CC[C@H](C(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884087 FHXQRPQEAQXAAX-SFHVURJKSA-N 404.293 4.282 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCCC[C@@H]2O 587888439 MTQMTONSHDKBFJ-NRFANRHFSA-N 402.321 4.464 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(C(F)(F)F)c1 587892673 KPOMSGFGPAVLRH-UHFFFAOYSA-N 402.199 4.428 30 1 HIEF N#Cc1cccc(-c2csc(NCCCC(=O)NCCc3ccccc3F)n2)c1 82195729 OALCMXJAKIXBEB-UHFFFAOYSA-N 408.502 4.372 30 1 HIEF C=C1CC[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CC3=C(C(C)C)CC[C@]3(C)C[C@]12O 146640047 ICLDZZKGYDAVSP-VDLPQLTJSA-N 404.547 4.484 30 1 HIEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-] 587878147 PACVNSVBFAVKOY-UHFFFAOYSA-N 422.655 4.137 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CCCCC2)nc1 587887341 KVSVOZGIENTMNG-UHFFFAOYSA-N 417.340 4.238 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 33296030 ZBZFBHAQOYYOLJ-JLPGSUDCSA-N 416.506 4.160 30 3 HIEF CCOC1=C/C(=C2/NC(c3ccccc3)=C(c3cc([N+](=O)[O-])ccc3C)N2)C=CC1=O 104015520 BJFFASRUWBADAQ-ULJHMMPZSA-N 415.449 4.193 30 3 HIEF O=C1C=C/C(=N/Nc2cccc(Cl)c2)C=C1C=Nc1ccc(N2CCOCC2)cc1 263591565 AEEQUZXBORVDCL-ZEYUPAPTSA-N 420.900 4.412 30 3 HIEF Cc1sccc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1 29047311 ZWRCMAAVANOLOT-UHFFFAOYSA-N 406.511 4.192 30 1 HIEF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(C[C@@H]2CO2)c1=O 29210284 WMVPYTKZLJROOW-QGZVFWFLSA-N 415.276 4.486 30 1 HIEF COC(=O)C[C@@H](c1cccc(C#N)c1)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986298 AQYXCHXDURJJSL-JTHBVZDNSA-N 407.514 4.029 30 1 HIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](CO)N(C(=O)c2cccc(F)c2)[C@H]1C#N 95872055 BBOJDQZBPIHEEP-RBZQAINGSA-N 400.453 4.294 30 1 HIEF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C=O)CC[C@H]32)C1 255218084 HNSISUCMCULLID-SZNPQWLESA-N 402.623 4.279 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587702655 FIAVIKFGOTUAGL-INWYIAFRSA-N 422.138 4.402 30 1 HIEF COc1ccc(Cl)cc1C#Cc1nnc(Br)cc1Br 587913072 GRRPHKBDRZNCSM-UHFFFAOYSA-N 402.473 4.063 30 1 HIEF CCCCCCCCCC(=O)C[C@H]1C2=COC(C)=CC2=C(C(=O)O)C(=O)[C@]1(C)O 2356722218 AJKGLEOTKABQHD-WMZHIEFXSA-N 404.503 4.235 30 1 HIEF CCN(CC)C(=O)COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)cc1 7166068 DMSUKHLJRGGWCB-YDZHTSKRSA-N 409.317 4.472 30 3 HIEF COC(=O)C[C@](C#N)(O[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 31905413 XGWHBQUKHSXNBJ-BPZSUKLTSA-N 414.398 4.185 30 1 HIEF O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2ncncc21 73218995 TTWDSAWQKOEKHC-UHFFFAOYSA-N 408.460 4.063 30 1 HIEF CCc1ccc(S(=O)(=O)/N=C2\C=C(SC3=NCN=N3)C(=O)c3ccccc32)cc1 100251612 SUZDWQUMCSJTCH-JJIBRWJFSA-N 424.507 4.020 30 1 HIEF C=C[C@](C)(C[C@H]1O[C@@]1(C)CC[C@@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 169299209 SXAJAPVZHLKXDP-SCDRESIJSA-N 416.514 4.486 30 1 HIEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccncc3)ncc2Cl)c1 653793039 ZKPVIHFGYOAFFC-UVHMKAGCSA-N 407.865 4.229 30 1 HIEF CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 1857621792 LGOJAESSCLSLCP-UHFFFAOYSA-N 418.415 4.463 30 1 HIEF CC(=O)O[C@@H]1C(CO)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]12 2356417872 OYNYZDMUQNAANI-SGNDLWITSA-N 402.531 4.366 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296433 CPJSFJCEJKWGCL-WMZOPIPTSA-N 406.244 4.254 30 1 HIEF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)C1 82158684 TUSANGPLJRTCNI-ROUUACIJSA-N 403.530 4.124 30 1 HIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)C[C@H](C)CCC 144048335 HQAWIENKLMQWHU-IENJSVCTSA-N 400.567 4.454 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]12 253634498 OUOTWPPGMFPYRH-LXHKTGDESA-N 412.551 4.404 30 1 HIEF N#Cc1cc(Br)c2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2c1 587085481 WDDMOJGHGNGDRR-UHFFFAOYSA-N 417.698 4.024 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(I)c1 587917642 OOZHNLQODYZUMP-UHFFFAOYSA-N 404.034 4.401 30 1 HIEF O=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@H](c2cccnc2)/C1=C(/O)c1ccccc1 104009107 NGYITGACQJHYPE-UGUGFTGJSA-N 423.472 4.227 30 3 HIEF COc1ccc(NS(=O)(=O)c2cc(/C=C/C(=O)c3ccccc3)ccc2OC)cc1 40915960 WSKAHORWCRQGAT-RIYZIHGNSA-N 423.490 4.401 30 1 HIEF CNc1nc(NCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccccc2n1 45300606 BUCKBHOWKWDMMK-UHFFFAOYSA-N 408.465 4.408 30 1 HIEF Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2[C@@H](C)C(N)=O 96284461 AVHQENNJMVDDPS-ZMZPIMSZSA-N 404.495 4.214 30 1 HIEF CC(C)=CCC[C@]1(C)/C=C\[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C/C1 195141321 GYXPHGPELZUVGI-PSFYZPFXSA-N 416.558 4.372 30 1 HIEF N#Cc1cccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)c1 223684614 BSDQTBOIQVZETJ-QGZVFWFLSA-N 413.510 4.142 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)Oc2ccc(Cl)cc2)N1 587693006 CUXADLWBXGWUJW-XODWSEBVSA-N 412.686 4.463 30 1 HIEF COc1ccccc1C[C@@]1(C(=O)O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963186132 GREXPRCWTOQQPG-OZXSUGGESA-N 412.489 4.341 30 1 HIEF C[C@H](OCc1ccccc1)c1c(C#N)cncc1-c1cnc2c(c1)CCCN2C(N)=O 1772648959 DKGLPSYZVVETGH-INIZCTEOSA-N 413.481 4.124 30 1 HIEF O=C(/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(=O)C(F)(F)F)c1cccs1 1857593605 ROEIVAHILVCWMT-KSEXSDGBSA-N 410.295 4.429 30 1 HIEF C=C1[C@H]2CC[C@]34O[C@]35CCC[C@](C)(C(=O)O)[C@@H]5CC[C@@]4(C2)[C@@H]1OC(=O)CC(C)C 2356600572 PXIPKTGYZHWPMS-DREMNZCRSA-N 402.531 4.493 30 1 HIEF N#CCSc1nc2cc(C(=O)N3CCCCC3)ccc2c(=O)n1C1CCCCC1 4602903 SNRLHQVJKPXOHQ-UHFFFAOYSA-N 410.543 4.143 30 1 HIEF CN(C)Cc1cc(/C=C2/CCC/C(=C/c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O 31871345 UJECSONHGKGSEE-FDYZEBBJSA-N 420.553 4.441 30 1 HIEF CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O 38155354 UZJQLAQQWILMFK-SFHVURJKSA-N 408.520 4.021 30 1 HIEF O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccoc3)cc2-c2ccc(F)cc2)cc1 72316583 CNOWOXXSYNLOJR-UHFFFAOYSA-N 419.412 4.130 30 1 HIEF CC(C)/C=C/[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 146089292 DUYPETLZUJYPDT-ZJCDCYBCSA-N 416.602 4.494 30 1 HIEF COc1ccc(C2=C(C(=O)c3ccc(O)cc3)C(=O)O/C2=C\c2ccc(O)cc2)cc1 473133117 XTFKUJMMIMXGLQ-STZFKDTASA-N 414.413 4.341 30 1 HIEF Cc1nn([C@H]2CCCCO2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881268 JJNPFPCRKZJDHI-OAQYLSRUSA-N 420.340 4.216 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(I)c2nccn2c1 587917315 GZPVRHNRFWFYBV-UHFFFAOYSA-N 408.626 4.001 30 1 HIEF C#Cc1ccc(C(CC)(CC)C2=CN(CC)[C@@H](C(=O)NCCN(CC)CC)C2)cc1C 1857624687 YVTDKILQUKCKCM-RUZDIDTESA-N 423.645 4.470 30 1 HIEF C=C(C)C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857634701 FQWXCAMTMXJLSY-QGZVFWFLSA-N 416.481 4.006 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26393851 ZQMYUEJYYSQCSA-VUDBXFIESA-N 414.590 4.029 30 1 HIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC 45355220 PLGXVWJTQUDNML-AMMQDNIMSA-N 414.454 4.034 30 1 HIEF CC[C@H](C#CC(C)(C)C)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 143908875 UKKHXKLZKFACGY-YRXWBPOGSA-N 421.541 4.091 30 1 HIEF N#Cc1cccnc1NCc1cccc(-c2nc3cncc(Br)c3[nH]2)c1 587231364 WPNALBFOZUXNCD-UHFFFAOYSA-N 405.259 4.266 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(Br)cnn(C2CCCC2)c1=O 587912030 CUVKJEXMIRLQRK-UHFFFAOYSA-N 407.695 4.183 30 1 HIEF N#Cc1ccc(-c2cc(Nc3ccc([N+](=O)[O-])c4nonc34)ccc2C(=O)O)cc1 1857590697 YHOJFIAEHVNFIV-UHFFFAOYSA-N 401.338 4.111 30 1 HIEF N#Cc1ccc(CN2C(=O)[C@@H](C/C=C3\SC(=S)N=C3O)Oc3ccccc32)cc1 49112736 XAWCASKGFMQVOX-RMFUMNGISA-N 421.503 4.115 30 1 HIEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)[nH]c3=O)c2)ccc1O 58523786 UPEXFYNBXNPNLB-ZRDIBKRKSA-N 412.445 4.443 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3Cc4ccccc4C3)c2)cc1 113409234 DXFGKFGPHFNWHU-FQEVSTJZSA-N 422.528 4.310 30 1 HIEF CCC(CC)CN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 144686034 QEBWBZFGKQWPKE-ZHACJKMWSA-N 400.567 4.409 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c(O)c1 587892065 XIQGXZWJXMPQHZ-UHFFFAOYSA-N 418.198 4.308 30 1 HIEF C[C@@]1(c2cccc(OC[C@H]3CO3)c2)NC2(CC2)Cc2ccc(Br)cc21 961319372 IATJGCICXOUDES-ICSRJNTNSA-N 400.316 4.169 30 1 HIEF C/C(O)=N\CC/N=C(\O)[C@@]1(C)Cc2c(-c3cccc(C(F)(F)F)c3)ccnc2O1 61904328 XSRQBIWEMCVJRK-LJQANCHMSA-N 407.392 4.394 30 3 HIEF COc1cccc([C@H]2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)c1 104241759 IPDSCMUEDLMHEB-FQEVSTJZSA-N 421.456 4.339 30 3 HIEF Cc1cc(Br)cc(C)c1Nc1nc(N)nc(Nc2ccc(C#N)cc2)n1 3605795 PJYLYRQZWJVHDX-UHFFFAOYSA-N 410.279 4.192 30 1 HIEF C#Cc1ccc(NCc2nc(-c3cccc(C)n3)c(C3=CC=C4OCO[C@@H]4C3)[nH]2)cc1 45253134 OLODYBGSNJHGEL-JOCHJYFZSA-N 410.477 4.417 30 1 HIEF Ic1ccc(-c2csc(N/N=C/c3ccncc3)n2)cc1 84725628 CAUUPZGYGFYCEM-GIJQJNRQSA-N 406.252 4.256 30 1 HIEF N#Cc1ccc(N2C(=O)[C@H]3Cc4cc(Cl)ccc4N3C2=S)cc1C(F)(F)F 1772620732 BUMFXMJAGXSTPV-OAHLLOKOSA-N 407.804 4.293 30 1 HIEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207535 WYNVSVSSVSCKHU-FUHWJXTLSA-N 406.244 4.254 30 1 HIEF COc1ccc(/N=C(\O)CCS(=O)(=O)c2cccc3cccnc23)cc1Cl 4880436 RSAKWOIBPGHSOB-UHFFFAOYSA-N 404.875 4.349 30 1 HIEF C=CCN(C)c1nc(N[C@@H]2CCc3ccccc32)nc(Oc2ccc(OC)cc2)n1 82067166 HBGQCOSRINZYQY-HXUWFJFHSA-N 403.486 4.394 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)cc(Cl)c1 102054377 HKVHSSSXAMRGND-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF N#Cc1cc(F)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587555990 IHKHTUGDOVDCFB-RXVVDRJESA-N 406.325 4.014 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C(F)(F)F)o1 587892282 FIQMXQSWAATEON-UHFFFAOYSA-N 404.171 4.042 30 1 HIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2sc(N)nc12 587899173 VIRBGSPWEAYXHS-UHFFFAOYSA-N 418.349 4.458 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)C1=CC(=O)C=C1[C@@H]2CC[C@]2(C)[C@H]1C(=O)O[C@@H]2c1ccoc1 2356637303 OOPNHFXNRIYYCO-DYMAAUEWSA-N 422.477 4.243 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC[C@@H](COS(C)(=O)=O)[C@@]4(C)CC[C@@H]32)C1 2356653864 SBINUGUVXWZQRO-XWJVLSSFSA-N 424.603 4.473 30 1 HIEF CC(C)=CCc1cc(C(O)=CC(=O)c2cc3c(cc2O)O[C@H](C(C)(C)O)C3)ccc1O 2356727887 UMJBXAGJIISZLL-DEOSSOPVSA-N 424.493 4.463 30 1 HIEF O=C(O)c1ccccc1O/N=C/c1cc(Br)c(O)c(Br)c1 13610935 NCAUZRYLIWKJJG-REZTVBANSA-N 415.037 4.028 30 1 HIEF Cc1cc(F)ccc1C(=NOCCN1CCCC[C@H]1C(=O)O)c1ccc(F)cc1C 27089788 UVCNPTHECOWEEF-NRFANRHFSA-N 416.468 4.290 30 1 HIEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Cl)cc1 220157205 JOLOBHLPMBPQKW-UHFFFAOYSA-N 403.822 4.339 30 1 HIEF CCS(=O)(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586908552 CBRGYSYCEGJYGO-QFIPXVFZSA-N 418.559 4.006 30 1 HIEF COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC#N 587735709 XHCFORFTKXLLJN-VOJFVSQTSA-N 405.267 4.123 30 1 HIEF CCCCOC1=C(OCCCC)[C@]2(NCCc3cc4cccc(OC)c4nc32)C1=O 963061817 YKIVBZHSXTYQKK-XMMPIXPASA-N 410.514 4.012 30 1 HIEF COc1ccccc1C[C@]1(C(=O)O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963186130 GREXPRCWTOQQPG-JYFHCDHNSA-N 412.489 4.341 30 1 HIEF Cc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1 1857635178 SAKXIEYJTKGJKE-DHZHZOJOSA-N 402.475 4.478 30 1 HIEF C=C[C@@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356572670 IZVLVRXBACPBKU-HLKAWASMSA-N 416.558 4.196 30 1 HIEF COc1cc(OC)c(N2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1Cl 28871335 KUFMJTJVVDBTCE-CMDGGOBGSA-N 400.906 4.005 30 1 HIEF Cc1ccc([C@@H]2C/C(=N\N=C3/NC(=O)CS3)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45286683 HNDSGSZDBDIPTF-WPCYOMFZSA-N 406.555 4.290 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@@H]1O 49793125 FWZVIXCVUFFFJG-ZDPZECHZSA-N 422.477 4.058 30 1 HIEF biogenic COc1ccc(Cl)cc1C#Cc1ccc2c(I)n[nH]c2c1 587917682 PTBDKMCWTKZKJT-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1cn(C)c3ccccc13)=C/CC[C@@]1(C)O[C@@H]21 653861203 YXUCGRIKEPQUEQ-ARDXYTESSA-N 421.493 4.091 30 1 HIEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)O[C@@H](OC)C(=CCC=C(C)C)[C@H]1CC(=O)O 2356396850 XQMYZQKSXNUVAQ-CWKRKGSWSA-N 422.518 4.184 30 1 HIEF CCCCCCCC=CCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](O)[C@@H](N)CO 2356728086 YHBQOFLCJMAVHB-ZJZGAYNASA-N 415.659 4.206 30 1 HIEF COC(=O)N1CCCC[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28353078 SKJSGOUHYXAGPF-IBGZPJMESA-N 421.501 4.148 30 1 HIEF COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl 96270345 DFUVBJKPZRTNNE-HXUWFJFHSA-N 400.862 4.145 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N(C)C3CCCC3)c2)cc1 113411694 GLDCHEPIDGTQCE-LJQANCHMSA-N 402.538 4.168 30 1 HIEF Cc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCCN)cc(O)c2n1C 169693557 LYXABYFQCTZZRC-GOTRBWPWSA-N 421.419 4.335 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1Br 587879716 GHLDNXZLNQFOKT-UHFFFAOYSA-N 413.098 4.172 30 1 HIEF O=C(C[C@]1(C(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21)C(F)F 962963300 XRDWKZHUMDHRLU-KRWDZBQOSA-N 413.333 4.042 30 1 HIEF C=C(C)[C@H](O)COc1cc(C)cc(C(=O)c2c(CC=C(C)C)ccc(O)c2C=O)c1O 2356773457 ZYMUEYFIGPUYNT-OAQYLSRUSA-N 424.493 4.274 30 1 HIEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)c1cccc2ccccc12 29244821 XDZFLVUHADAPKO-RBBKRZOGSA-N 418.518 4.147 30 1 HIEF CCCCCCCCCCCCCCCCSC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 137280968 QTJRUOTYSFDBGG-CIAFKFPVSA-N 403.673 4.255 30 1 HIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ncc(C2OCCO2)s1 963183872 CCUINBTVXYWCIX-PZJWPPBQSA-N 403.507 4.401 30 1 HIEF BrC(Br)=CC=NN=CC=C(Br)Br 2356312760 JOQRAMGVJOZQLB-UHFFFAOYSA-N 423.728 4.305 30 1 HIEF C=CC[C@@]12C[C@H](OC)C(=O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2OC(=C)C 2356338124 NSIIXMNLFMUKHP-KMLKVKQYSA-N 414.498 4.003 30 1 HIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@@]21C 2356638752 PJBKSBHTBDKPOF-BPMZRYMWSA-N 418.574 4.381 30 1 HIEF N#Cc1cc2c(nc1S)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609764 AAYBHGDJSLRVAN-WMZHIEFXSA-N 416.458 4.141 30 1 HIEF O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)Nc1ccc2c(c1)COC2=O 1857772473 BAHNGXMLPIARCG-AWNIVKPZSA-N 413.429 4.271 30 1 HIEF CCCCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 2356409627 OCOSAPZCXDXMOA-ISJGIBHGSA-N 406.607 4.106 30 1 HIEF CN1CCN(c2ccc(-c3cccc([C@H](CC4CCC4)C(=O)NCC#N)c3)cc2)CC1 13525756 TYUMDJNJIRAFAF-VWLOTQADSA-N 416.569 4.019 30 1 HIEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)ccc1O 40848838 WVUWGXAWCLMGOP-ZRDIBKRKSA-N 409.463 4.098 30 1 HIEF CSC(=N)N/N=C/c1c2ccccc2c(/C=N/N=C(/N)SC)c2ccccc12 43397158 ZENHHMCJSNUNQX-ASIDMNOUSA-N 408.556 4.226 30 1 HIEF CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085476 QHZBDXDUZRSANX-KRWDZBQOSA-N 402.903 4.025 30 1 HIEF CCc1c([C@@H](C#N)c2cccc(F)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O 103299840 AFYKYUHCXMMPTF-IBGZPJMESA-N 409.486 4.428 30 1 HIEF C=CCn1c(-c2ccc(OC)cc2)cs/c1=N/N=C/c1ccc([N+](=O)[O-])s1 169338317 HQJVFWKDJRRKTC-DSTXHIGZSA-N 400.485 4.316 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)/C=C/[C@]1(OC(C)=O)C[C@H](O)O[C@H]1OC(C)=O 238746260 FJGHJNXQILGPDD-NNCDMIPOSA-N 420.546 4.271 30 1 HIEF CO[C@@H](/C=C(/C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C)[C@H](C)O 238757711 KJZPRGNCDGAUNA-ZJCAKTSUSA-N 414.586 4.368 30 1 HIEF C=CC[C@@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993254 WEVATLPHFKBEOR-HUUCEWRRSA-N 413.429 4.041 30 1 HIEF COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568705 ISEJFPXRCNHHRM-WVCKHHOPSA-N 423.465 4.232 30 1 HIEF Cc1cc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)sn1 29417043 YQYZQMGAWFNGRU-UHFFFAOYSA-N 400.463 4.148 30 1 HIEF N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 40406025 RGJNTVPHUAKXGQ-DHIUTWEWSA-N 423.900 4.232 30 1 HIEF COC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1 101673101 WNJPLNAHJONQOU-UCQKPKSFSA-N 400.478 4.112 30 1 HIEF CC(=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 103100180 NGGOVTJUPVNNNR-CLHRSZSESA-N 402.531 4.404 30 1 HIEF in-vitro O=S1(=O)C(/C=N/c2ccccn2)=C(O)c2sccc2N1Cc1cccc(F)c1 103536924 CKMITKYSULSVIO-SSDVNMTOSA-N 415.471 4.261 30 1 HIEF CC/N=c1\c(N/C(O)=N/c2ccccc2Br)c(O)oc2ccccc12 103632851 UGFHUMDIHMUHSC-HKWRFOASSA-N 402.248 4.479 30 1 HIEF CC/N=c1\c(/N=C(\O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c(O)oc2ccccc12 103667351 BNFMPHHKEKNCGV-SXDATVTGSA-N 405.454 4.009 30 1 HIEF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(C#N)cc3)c2cn1)c1ccccc1 219765571 LFOUKENQFFWKTG-HXUWFJFHSA-N 412.453 4.006 30 1 HIEF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587044225 XUBHGDQYVOJLJD-QGZVFWFLSA-N 412.902 4.374 30 1 HIEF CCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587523393 IHSDTOYEDLMCKF-CLOONOSVSA-N 410.510 4.357 30 1 HIEF COc1ccc([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(O)c1O 963200563 DXEFEOZXXLTVFH-BWKNWUBXSA-N 400.478 4.493 30 1 HIEF CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1C(F)(F)F 43194293 XGMZCYSFQVYLAH-HNNXBMFYSA-N 404.429 4.185 30 1 HIEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc(F)c(Cl)c3)n1)CC2 113842148 BMSKLNYSPWXBNM-INIZCTEOSA-N 412.852 4.025 30 1 HIEF Nc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891896 RRSLIMXVKVGHLE-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF Nc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892302 FTKJXHZGDWVFGK-UHFFFAOYSA-N 401.215 4.305 30 1 HIEF N#Cc1ccccc1COc1ccccc1-c1ccn([C@H]2CCCC[C@@H]2O)c(=O)c1 653705327 OAXRTEIOXCEXPV-GOTSBHOMSA-N 400.478 4.442 30 1 HIEF N#Cc1ccc(-c2cc(C(=O)O)ccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1 1857615881 XOLYRMMTQWETHA-UHFFFAOYSA-N 401.338 4.111 30 1 HIEF COC(=O)[C@@H](CCC#CC=C(Cl)Cl)[C@H](CCCC#CC=CCl)NC(C)=O 2356716712 VRCCZDSYIXKCQV-IRXDYDNUSA-N 418.748 4.309 30 1 HIEF O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](C(F)(F)F)N3CC(F)(F)F 34799934 ZRLFPURXVGRESW-NSHDSACASA-N 420.231 4.239 30 1 HIEF CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 71317580 ARAISMMGTJNDEL-VLIAUNLRSA-N 413.901 4.423 30 1 HIEF C=C1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]2[C@@H]1C(=O)OC 169302549 ZHXQWVXCXSAQIE-NDGZZRJKSA-N 412.526 4.159 30 1 HIEF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(N)c(C#N)c5)[nH]c4c3)o2)cc1 587249104 IUUWOEIJYDSBKF-UHFFFAOYSA-N 408.421 4.409 30 1 HIEF CN(C)c1c(C#N)ccc(F)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552493 AFUKKWQZTLUHBA-AUSIDOKSSA-N 404.397 4.172 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1N1CCCC1 587894060 QVRKSAKGGINJPH-UHFFFAOYSA-N 405.300 4.443 30 1 HIEF O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccccc4F)n3)cc2)c1 1857555112 XAITYHALNYBYBF-UHFFFAOYSA-N 405.385 4.241 30 1 HIEF C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CC3CCCCC3)cc2)nc1C 1857641266 QXKNRNZNLDVQCJ-WPWMEQJKSA-N 405.571 4.323 30 1 HIEF O=C1C2=C(O[C@@H](c3cn(-c4cc(Cl)ccc4Cl)nn3)C2)C(=O)c2ccccc21 1857654008 FOVGSFNMRLLSHW-QGZVFWFLSA-N 412.232 4.369 30 1 HIEF CC1=CCC(C)(C)C=CC[C@]2(C)O[C@]34C=C(O)C(=O)[C@]3(C[C@H]2C[C@H]1O)C(C)=CO4 2356830022 JDGBKIDDVUAAPL-XCWPZOSYSA-N 400.515 4.496 30 1 HIEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1c1cccc(C#N)c1 13817321 IQKZVBUFHZABIL-DEOSSOPVSA-N 404.466 4.126 30 3 HIEF C=CCN(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccccc1 26398998 GRGZNGOBPVUQIB-UHFFFAOYSA-N 420.553 4.180 30 1 HIEF O=C1c2ncc3c(c(CCC(F)(F)F)cn3Cc3ccc(F)cc3)c2CCN1O 71318653 JADAWWLPTURLLV-UHFFFAOYSA-N 407.367 4.106 30 1 HIEF COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC#N 587733082 NOQLTCQUMMCGLS-ZMZPIMSZSA-N 405.267 4.123 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#CC(C)(C)O)cc2)N1 587820321 BBMAHOZFGJPSEI-RNODOKPDSA-N 402.307 4.334 30 1 HIEF COCCO[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885160 XDHCGRKKAMOGBV-INIZCTEOSA-N 420.336 4.428 30 1 HIEF C[C@@H]1COc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2OC1 587888573 NXQSLYPMXAAFCU-CQSZACIVSA-N 404.293 4.111 30 1 HIEF C=CCc1c(O)ccc2c1[C@]1(CC2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707156 OLVBUWRHBYGHFR-LAUBAEHRSA-N 421.390 4.067 30 1 HIEF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2F)c1 587144133 RAKGBIGHCZDIPG-UHFFFAOYSA-N 412.380 4.486 30 1 HIEF Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587262834 YJIPADVYPUFRTH-UHFFFAOYSA-N 401.220 4.035 30 1 HIEF CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1C#N 587559446 XMKAAANWRLPXJB-AUSIDOKSSA-N 404.397 4.172 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C1(C(=O)O)CCC1 587879097 IYINOIBWLXAWSY-UHFFFAOYSA-N 416.304 4.210 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(=O)O)c1F 587894377 HCIURJNLRYJQJM-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF CC(=O)CC1=C(C)C=C2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1O[C@]1(C)C=CC(=O)O 2356529550 JXLMEPREHWJPBB-KXDMWWEWSA-N 412.526 4.444 30 1 HIEF CCCCCC#CC#CC=CC[C@H](C)C[C@@H]1C[C@@H](C)C(=C2C(=O)[C@H](C)N(C)C2=O)N1 2356627727 UJRQFLBBBCLATN-LNRXMEIDSA-N 408.586 4.228 30 1 HIEF C=C(C)[C@@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O 14780809 ZIFOBFDMFABKAN-CVDCTZTESA-N 424.493 4.498 30 1 HIEF biogenic CN(C)CCCCO/N=C1\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13809037 JPKNNOUPBUVJBF-WRIYZTFHSA-N 420.638 4.219 30 1 HIEF NCc1ccc2c(c1)C1(CC2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1 29126301 GRJFPTKHDXWHAY-UHFFFAOYSA-N 410.517 4.258 30 1 HIEF N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCCO2 40835157 XLRGKLZUYVYXPN-UHFFFAOYSA-N 400.463 4.138 30 1 HIEF OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C#Cc1ccccc1 45252984 FKCBENWXLVTCHW-UHFFFAOYSA-N 407.448 4.342 30 1 HIEF N#Cc1ccccc1Oc1ccc2cccc(N3CCN(Cc4cnc[nH]4)CC3=O)c2c1 95562236 BSLKQRWYVCOZCN-UHFFFAOYSA-N 423.476 4.076 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc([N+](=O)[O-])c(C#N)c2)N1 587748751 WDVHMXQNOCVWSR-XTZNXHDOSA-N 404.239 4.166 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ncc1F 587896053 NARZYZNEJJOCKM-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(-c3csc(N)n3)cc2c1 587920510 GHMLZPHRNWDMMW-UHFFFAOYSA-N 408.866 4.561 30 1 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13761795 DRDSSIFDXYDAAO-PLTCLBSDSA-N 400.607 4.454 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(C)cc1 104113978 UMGHAHQYPWFCPG-AEKQNKNRSA-N 411.498 4.400 30 1 HIEF C=C1[C@H](O)CC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 238738876 OYLATMSYPUUPAS-KZESDPLQSA-N 404.547 4.340 30 1 HIEF COc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587735244 VBELYVZPSPJBML-YUNKPMOVSA-N 419.294 4.297 30 1 HIEF CO[C@H]1C=C(C2=C[C@@H](OC)c3cc(C)cc(O)c3C2=O)C(=O)c2c(O)cc(C)cc21 2356461314 BCJZNJYVRTUZBS-BGYRXZFFSA-N 406.434 4.035 30 1 HIEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)CO)O[C@H]12 2356717556 ULUIYCOUZXIMPX-SMIHKQSGSA-N 402.531 4.366 30 1 HIEF CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(C(F)(F)F)cc1 28825128 RVSCXYLNWULPGJ-UHFFFAOYSA-N 418.459 4.291 30 1 HIEF in-vitro CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CN[C@@H](C)CC)c(OC)c1 43443250 AQGUVFGYLHNNMV-PZJWPPBQSA-N 422.610 4.190 30 1 HIEF CC1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2-c2ccc(C#N)cc2)CC1 82158748 HWUSCRDUCYHWCP-OALUTQOASA-N 417.557 4.370 30 1 HIEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 205881587 DGZSANMIOVATAZ-MZNJFXRWSA-N 414.583 4.006 30 1 HIEF COC(=O)c1ccc(Cl)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875334 SAOLZXZRBOUJHY-UHFFFAOYSA-N 424.711 4.338 30 1 HIEF C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sc3c(c2c1=O)CCOC3 653739271 PPVUFRHKMVPRPK-UHFFFAOYSA-N 418.565 4.143 30 1 HIEF O=C[C@]1(c2ccccc2Br)c2ccsc2CCN1Cc1cccnc1 962992485 GVELDWQMSHHWRW-FQEVSTJZSA-N 413.340 4.406 30 1 HIEF N#CC1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1 1857576470 ZPZSBZQIZOWSPG-UHFFFAOYSA-N 413.481 4.048 30 1 HIEF CCCCCCCCCc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)N[C@H]1CCOC1=O 587646534 FPPDZFWJMBKWPD-SFHVURJKSA-N 415.490 4.415 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)CC(=O)/C2=C\N(C)C)N1 587744019 YOQMYKKJPNSSIE-UIDVTXBASA-N 409.343 4.152 30 1 HIEF Cn1c(Cl)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587887011 ZMSQRYUFXOBXHI-UHFFFAOYSA-N 406.700 4.244 30 1 HIEF O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(Br)cc2C1=O 1772618000 UYJZCJQFLVONJV-YPKPFQOOSA-N 420.060 4.183 30 1 HIEF CCCCCCCCCCCCNC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 43640928 DNXXCDQZOORCJB-SFTDATJTSA-N 423.554 4.209 30 1 HIEF S=c1[nH]nc(OCc2ccccc2)n1/N=C/c1c[nH]nc1-c1ccc(Cl)cc1 103280218 UTAYMPKGJRJAMO-SSDVNMTOSA-N 410.890 4.445 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587003509 LIGSSXLCTMNPSR-JTQLQIEISA-N 416.662 4.486 30 1 HIEF O=C1Nc2ccc(NC(=O)C3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O 653850048 CZBQLMXEBSGXMK-IVGNLCKYSA-N 402.454 4.173 30 1 HIEF COC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28358077 RQYBTSSCHOJCIZ-UHFFFAOYSA-N 414.465 4.308 30 1 HIEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccco2)OC1=O 28874064 RJGOVBGSNXPQRV-BIHCOYPZSA-N 410.510 4.402 30 1 HIEF O/N=C(\NC[C@@H]1CCCO1)c1cccnc1Oc1ccccc1OCc1ccccc1 72141462 TTXMLOCRRUMJST-IBGZPJMESA-N 419.481 4.357 30 1 HIEF C#CCN(Cc1ccc(O)c2ncccc12)[C@H](C#N)C1CCN(Cc2ccccc2)CC1 143821192 YTAMOLXXEXNVLH-RUZDIDTESA-N 424.548 4.180 30 1 HIEF COc1ccc(S(=O)(=O)N2CCc3cccc(Nc4ccc(C#N)cc4)c32)cc1 299835538 WHYNETXMFCGBMV-UHFFFAOYSA-N 405.479 4.062 30 1 HIEF C=CCN(CC=C)Cc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587430939 WSDNDOQGPQPTJZ-NLFFAJNJSA-N 405.494 4.367 30 1 HIEF N/C(=N\CC1CCCCC1)c1c(Nc2ccc(Cl)c([N+](=O)[O-])c2)s[nH]c1=O 34802622 UWEUTJYJYUTGNS-UHFFFAOYSA-N 409.899 4.027 30 1 HIEF N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)cc2C(F)(F)F)cc1 40566880 SUKBNAMAKUBJAY-UHFFFAOYSA-N 414.387 4.438 30 1 HIEF Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1 66259547 PUXSXUQWWNQJJX-GGNBMFIYSA-N 423.515 4.177 30 1 HIEF O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CN(Cc2ccccc2)CC3)cc1 84634466 FVDLSLVXMKRWCG-UHFFFAOYSA-N 411.505 4.367 30 1 HIEF COc1cc(/C=N/n2c(-c3ccccc3)nc3cc(Cl)ccc3c2=O)ccc1O 103223811 FXQFXUYSDPAYGX-ZMOGYAJESA-N 405.841 4.313 30 1 HIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 104006705 DNSJEEYKJMHHDW-KOXKPCSVSA-N 401.459 4.027 30 1 HIEF Cc1nnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587881807 CFOZCEDXXXQAKV-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF C=C[C@@](C)(O)CCC=C(C)C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1ccccc1C2=O 2356545553 LDTUOQZIWNHMNQ-KBMIEXCESA-N 424.493 4.094 30 1 HIEF C[C@@H]1CN(c2ccc(C#N)cn2)CCN1c1nnc(Cc2ccccc2)c2ccccc12 40975962 AOYORYCIQQUHIQ-LJQANCHMSA-N 420.520 4.202 30 1 HIEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O 44417615 AUFRJRJMEKJNIC-XLMFOLKISA-N 414.420 4.437 30 1 HIEF CCCCCCCCCCCCOc1nc(N)nc2c1ncn2CC(=O)OCC 95602244 OGEUGFNUTMFUNX-UHFFFAOYSA-N 405.543 4.271 30 1 HIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)c(F)c1 102163129 MFSHEFSAHGYTEG-IUXPMGMMSA-N 403.793 4.200 30 1 HIEF CC(C)c1ccc(NC(=O)c2ccnc(N3CCc4nc(CS)ncc4C3)c2)cc1 169710091 ZHWZQDQFGJLLPL-UHFFFAOYSA-N 419.554 4.240 30 1 HIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 587382324 LRMFNLWBVUMPBT-FOIQADDNSA-N 417.387 4.098 30 1 HIEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(C(=O)O)ncc1Br 587941140 SDDWZRHXVBMHAO-UHFFFAOYSA-N 415.243 4.270 30 1 HIEF C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1C[C@H]3N(C)CC2 1911575933 RUGBLRYISYKONW-HXUWFJFHSA-N 404.510 4.198 30 1 HIEF O=C1C[C@H](c2ccccc2)c2c(O)cc(O)c(C(=O)C=Cc3ccc(O)cc3)c2O1 2356503363 FWYBHSPKZODKKZ-QGZVFWFLSA-N 402.402 4.141 30 1 HIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC[C@@H](COS(C)(=O)=O)[C@]4(C)CC[C@@H]32)C1 2356653862 SBINUGUVXWZQRO-ONCXAFAASA-N 424.603 4.473 30 1 HIEF CCCCCCCC1=Cc2ccccc2[C@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 17654479 UWXBVQNJAKIZNT-HXUWFJFHSA-N 417.502 4.473 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)cc1 95878723 RPJFVTCWZHMVQZ-GPUOULLFSA-N 415.537 4.482 30 1 HIEF CCCn1cnc2cc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc(Br)c21 587004645 XESWUEIGKGSUKZ-UHFFFAOYSA-N 405.259 4.495 30 1 HIEF CC(=O)Nc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878829 VRCMYMZTHDNEOH-UHFFFAOYSA-N 409.700 4.316 30 1 HIEF COCCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878955 DLBFYJUCAUJFOM-UHFFFAOYSA-N 406.309 4.119 30 1 HIEF Cc1nnc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587879043 HAATWGVAVJRATF-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(NC2CCCC2)c1 587883892 CQVPSRWKCOARDF-UHFFFAOYSA-N 402.325 4.453 30 1 HIEF C[C@H]1CN(C(=O)Nc2cccnc2)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1 13679696 VQNPFVQVYLDPTB-UONOGXRCSA-N 403.408 4.103 30 1 HIEF C=C[C@@H]1c2cc(O)c(OC)cc2CCN1Cc1cc2c(cc1Br)OCO2 36376623 QCTXHYCXLKTLPH-MRXNPFEDSA-N 418.287 4.177 30 1 HIEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cn2)c(Cl)c1Cl 40413807 UQHLJHBBPVBFOB-UHFFFAOYSA-N 423.252 4.253 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccccc1Cl 66123570 SDWZTYCDQNBWEY-FPOVZHCZSA-N 423.896 4.422 30 1 HIEF O=C(Nc1nccs1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573745 TUDQOXJMNNAYNE-RXMQYKEDSA-N 412.180 4.117 30 1 HIEF biogenic N#Cc1cnc(N2CCC(N[C@@H](c3ccc(Cl)cc3)c3cccnc3)CC2)s1 72102343 IJWOWKHNAVUNAS-FQEVSTJZSA-N 409.946 4.411 30 1 HIEF N#C[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95794002 PRBBIZVBSLZQHJ-YTFSRNRJSA-N 407.489 4.187 30 1 HIEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(Cl)ccc(Cl)c1Cl 103193958 IIXGNWNQQBIPGH-PXLXIMEGSA-N 401.677 4.322 30 1 HIEF O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCCC2)cc1N1CCCC1 103237268 CRNKJHGMZQCLLR-JLPGSUDCSA-N 413.525 4.360 30 1 HIEF CCOC(=O)[C@H]1CCC(Nc2ccc(Br)cc2Br)=CC1=O 103245162 PXTWXMJLJHNFFU-NSHDSACASA-N 417.097 4.050 30 1 HIEF CCCCCCCCC/C=C/CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 238785069 JTSCWXAFGDUCRK-NVQPRZPCSA-N 420.634 4.496 30 1 HIEF C=C1CC[C@H]2[C@@](C)(CO)[C@@H](OC(=O)C(C)=CC)[C@@H](O)C[C@]2(C)[C@@H]1CCc1ccoc1 2356378189 ZHOWBEMYNKDACZ-CXCWPFDNSA-N 416.558 4.442 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@@H]4COC(=O)C4)[C@@]3(C)CC[C@H]21 2356416773 FXSJHUUWDXXTPT-DCVFPEDPSA-N 412.570 4.471 30 1 HIEF C=C(C(=O)OC)[C@@H]1CC2=C(C)[C@H](OC(=O)C(C)=CC)CC[C@@]2(C)C[C@@H]1OC(C)=O 2356541910 ZLPUSFMBNGFJFT-USKVXJDGSA-N 404.503 4.052 30 1 HIEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1 13833149 BLKLQXLDCZQRPL-SANMLTNESA-N 422.532 4.231 30 1 HIEF COc1ccc([C@]2(CC#N)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1 27321498 GNJIHIZQGDXYIS-QHCPKHFHSA-N 414.502 4.335 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N)c(C#N)c2Cl)N1 587847761 YFXMFVITWSEPHM-IYQDAUBNSA-N 400.704 4.381 30 1 HIEF C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OC)[C@H]1C5 13492438 OGPNBGNSMDTMTD-IFKAHUTRSA-N 414.505 4.003 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@H]3CC[C@@]21C 29405797 CARMDDQDNTZVRV-ICKPYGHWSA-N 416.583 4.005 30 1 HIEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCOCC1 95601490 PJEWUWBJKLEXOH-KWLCOZLKSA-N 411.586 4.202 30 1 HIEF CCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094902 XIOFWXBRLXTMQD-UVGLTOMHSA-O 414.607 4.307 30 1 HIEF in-vitro COc1ccc([C@]23Cc4cc(OC)c(OC)cc4[C@@H](O2)C2=C(CCCC2=O)O3)cc1 102797328 BGUGAHJNZRYRKW-RPWUZVMVSA-N 408.450 4.217 30 1 HIEF COc1c(C)c([C@]2(C)O[C@@H]2/C(C)=C/C(C)=C/[C@]2(C)O[C@@H](C)[C@]3(C)O[C@H]23)oc(=O)c1C 238761589 JSVLNARHSWZARV-QXZPEGDHSA-N 416.514 4.107 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cnc(Cl)nc12 587889547 YZZNQWMSLVCIBX-UHFFFAOYSA-N 404.684 4.300 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CN2CCCC2)c1 587894568 PHYKECCUMRBAAV-UHFFFAOYSA-N 419.327 4.439 30 1 HIEF CCCCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O 2356835259 KQBRMQHRZUFYTB-WOJBJXKFSA-N 404.503 4.028 30 1 HIEF C/C(=N\N)[C@@H](CN1CCCCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807354 WROAEXIOBUXXSI-IFTDJOHKSA-N 419.525 4.067 30 1 HIEF O=C(/C=C/c1cn([C@H](/C=C/c2ccccc2)Cc2cccc3ccccc23)nn1)NO 72177251 IYGHYAJKSQYVPQ-NJKWBRDDSA-N 410.477 4.447 30 1 HIEF CC1=C[C@@H](c2ccccc2)N2NC(=NC(=O)c3ccc(-c4ccccc4)cc3)NC2=N1 473128414 ZLROGUNMBJHSON-QFIPXVFZSA-N 407.477 4.274 30 1 HIEF COc1ccc(OCC#N)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587730628 GYZWJAMDBAATQL-JEOXALJRSA-N 405.267 4.123 30 1 HIEF C#CCOc1ccc(OC)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587796741 UZLVGSLPLCWKJQ-FKIZINRSSA-N 404.279 4.232 30 1 HIEF O=C(O)C/C=C\c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881968 HUGPWXIELGDNEW-KXFIGUGUSA-N 402.277 4.192 30 1 HIEF CC(C)CNC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883080 VNKLPUWWDVHYNF-UHFFFAOYSA-N 417.336 4.090 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCCCC2)n1 587890023 LCWSTNZIOFBEKK-UHFFFAOYSA-N 402.325 4.089 30 1 HIEF COc1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1C#N 1772600816 ICTRUEJKYKVGRY-UHFFFAOYSA-N 415.858 4.208 30 1 HIEF C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F 1857755203 DSCZITNNZITYPG-ZDUSSCGKSA-N 418.419 4.355 30 1 HIEF O=C1C(=O)c2ccccc2C2=C1C[C@H](c1cn(-c3cc(Cl)ccc3Cl)nn1)O2 1857765433 QIJSNECKMGWQCF-QGZVFWFLSA-N 412.232 4.212 30 1 HIEF C=C1C(=O)O[C@H]2C[C@H]1OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@H]2CC=C2CC=CC(=O)[C@@]21C 2356354886 AFCMRIBPEAJIRZ-UEQHBSLNSA-N 408.538 4.407 30 1 HIEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)sc2ccc(OCc3ccccc3)cc12 28008392 HGPNPRPMBQCSRQ-UHFFFAOYSA-N 409.471 4.417 30 1 HIEF O=C(C1=C(O)c2ccccc2S(=O)(=O)N1CCc1ccccc1)c1ccccc1 45354489 BFJMLVPGXHSWFI-UHFFFAOYSA-N 405.475 4.043 30 1 HIEF COC1=CC(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587806435 AUZFBJVFAAXZEF-YBTHPKLGSA-N 402.263 4.093 30 1 HIEF COc1ccc2c(c1)[C@@](C=O)(Cc1cccc(Br)c1)N(C(C)C)CC2 962085693 ABYJYXIHNJUXHS-NRFANRHFSA-N 402.332 4.361 30 1 HIEF COc1cc(OC)c2c(c1)C(=O)C(O)=C(CCc1ccc(Br)cc1)C2=O 1857647232 XCRMOGIAXKBVTO-UHFFFAOYSA-N 417.255 4.290 30 1 HIEF COc1ccc(Nc2ncnc3c2[C@H](c2cccc(O)c2)C2=C(CCCC2=O)O3)cc1 1857743812 OMNJJRHZKZSZAM-HXUWFJFHSA-N 415.449 4.466 30 1 HIEF CC1(C)[C@@H]2Cc3c(O)ccc(C(=O)C=Cc4ccc(O)cc4)c3O[C@@]2(C)CC[C@H]1O 2356322587 QWEMHRHZLRHHEN-FBLLAGFSSA-N 408.494 4.485 30 1 HIEF Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(-c3ccccc3)nc2c1C#N 58568985 IZWLLAOHQXAUPL-NRFANRHFSA-N 422.536 4.384 30 1 HIEF COc1ccc([C@@H]2c3c(n[nH]c3C)OC(=N)[C@@H]2C#N)cc1CSc1ccccn1 169690899 GIVRNECOOQLPON-BEFAXECRSA-N 405.483 4.055 30 1 HIEF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587147740 YXFXTALMFCETFR-UHFFFAOYSA-N 412.380 4.486 30 1 HIEF N#Cc1cc(O)cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587191493 QDYYBJHWILGTBE-UHFFFAOYSA-N 424.869 4.261 30 1 HIEF CC(=O)c1ccnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587886095 BPGHPUSVZMRIAY-UHFFFAOYSA-N 411.288 4.455 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)c(F)cn1 587892485 ILQWJCYKLUIECA-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(OCC(F)(F)F)n1 587892514 JWGNDLOMTMQRKT-UHFFFAOYSA-N 423.243 4.101 30 1 HIEF O=C1C(O)=C([C@H](NCc2ccccn2)c2ccc(F)c(F)c2)C(=O)c2ccccc21 1772645774 KLPHHOBOWNZTRL-HXUWFJFHSA-N 406.388 4.082 30 1 HIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2cnc(Cl)s2)c2ccc(Cl)cc12 1857557078 VBZDPSFRHPHJBL-ZBFHGGJFSA-N 409.294 4.216 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1cn(C)c3ccccc13)C(C)=CCC[C@@]1(C)O[C@@H]21 1857627629 PJESKXTXBVKGEI-HAXVPUKYSA-N 421.493 4.089 30 1 HIEF COc1ccc([C@@H]2CC(=O)C(c3ccc(C(N)=O)cc3)=CN2Cc2ccccc2)cc1 199716602 XVCDBKJCLYZNBD-DEOSSOPVSA-N 412.489 4.351 30 3 HIEF CCn1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1 587344703 XYAJJEBLKFJCCJ-GMAHTHKFSA-N 405.429 4.224 30 1 HIEF CC(C)(C)OC(=O)N1CC[C@H]1c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623355 FUQDAUWLLQVORJ-ZDUSSCGKSA-N 416.279 4.360 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2cnc3ccccc3n2)N1 587779069 PYLKDSDFOZAJLH-YZRASEIHSA-N 414.278 4.089 30 1 HIEF COC(=O)c1c(Br)cc(C#Cc2cc(Cl)ccc2OC)c(N)c1C 587899410 COVGCIWVURFHAA-UHFFFAOYSA-N 408.679 4.188 30 1 HIEF CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ncccc3n12 1772609351 GQFYKPNOBBNCNZ-UHFFFAOYSA-N 424.430 4.461 30 1 HIEF CC[C@H]1C(=O)NC(=Nc2ccc(OC(C)C)cc2)N(Cc2ccc(Cl)cc2)C1=O 1857627759 XGPQUZZKSLWFAZ-IBGZPJMESA-N 413.905 4.300 30 1 HIEF CC(C)CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](O)C#CC#CCO 2356803721 XIXVRAUWGTZFDK-SDHOMARFSA-N 408.623 4.186 30 1 HIEF N#C[C@@H](c1ccncc1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729143 OCUHBVDILXASAC-VWLOTQADSA-N 410.521 4.013 30 1 HIEF COc1ccc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 84733748 AGQGWSRTJVDLHH-KTKRTIGZSA-N 422.275 4.292 30 1 HIEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3F)cc2)cc1 100106589 IXJGSMSFZBSRAU-BKFWDETESA-N 412.468 4.336 30 1 HIEF COC1=CC(=O)[C@]2(C=C1C(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587810593 LFVLPLWCWLGIRS-BIBXISHDSA-N 408.311 4.403 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#CC(C)(C)O)s2)N1 587848983 QLVRMKNDUGMYLG-BBATYDOGSA-N 408.336 4.396 30 1 HIEF COc1cccc2c1N(CC#N)C=C[C@@]21c2ccsc2CCN1Cc1cccn1C 962368291 ADMKSJQFWNFFKO-XMMPIXPASA-N 416.550 4.254 30 1 HIEF COC(=O)[C@@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356685782 FNQSYMDQYWWANP-GBCOPCIBSA-N 400.559 4.471 30 1 HIEF CCCCCOc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C 73297613 RGZRTWLAKRPYAD-GTJPDFRWSA-N 408.878 4.371 30 1 HIEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)c1cccc(F)c1 95668712 JWQPNIZWRPFNRA-YTFSRNRJSA-N 404.416 4.124 30 1 HIEF O=C(CCCCCCCC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1)NO 103205575 ASBKFWFYFSTTDJ-UHFFFAOYSA-N 423.557 4.432 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104071396 SUQMVVHMYGLXQF-ODUYVQIQSA-N 401.459 4.084 30 1 HIEF C#CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc(F)c1)CC(C)(C)CC3 206154713 OHGAQBUPHRMCEV-HXUWFJFHSA-N 419.500 4.326 30 1 HIEF N#Cc1nc(Cl)cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586984607 HJIRCGBQJPSGJG-KRWDZBQOSA-N 416.710 4.431 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(C(=O)O)c1 587917688 PXUNVJMSEMGYIV-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF Cc1ccc(CNc2c(C#N)cc(-c3ccc(CN(C)C)cc3)c3nncn23)s1 1772604236 MVXMVVXFUZEBBV-UHFFFAOYSA-N 402.527 4.312 30 1 HIEF O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](C(F)(F)F)N3CC(F)(F)F 34799935 ZRLFPURXVGRESW-LLVKDONJSA-N 420.231 4.239 30 1 HIEF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(C#N)cc2)cc1 100101602 VPRORPPOHNNROB-FVRPBGSPSA-N 424.504 4.206 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3Cc4ccccc4C3)c2)cc1 113409236 DXFGKFGPHFNWHU-HXUWFJFHSA-N 422.528 4.310 30 1 HIEF CCCCC#C[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 169360315 KDVYPFHVMGVZMR-KLJBQFIKSA-N 412.570 4.466 30 1 HIEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@H]12 535386095 ULUIYCOUZXIMPX-XXMQOAAMSA-N 402.531 4.366 30 1 HIEF in-vitro CC(C)(C)OC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888758 QAVSACIHPHYHFV-UHFFFAOYSA-N 419.308 4.054 30 1 HIEF CCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O 2356714829 KYAHLRAPGHRMAM-WWOUZDQESA-N 419.562 4.093 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@]1(O)C[C@@H](OC(C)=O)O[C@H]1OC(C)=O 2356768905 XHYWPKBCOYBKDD-NWHGDEGASA-N 420.546 4.271 30 1 HIEF N#C[C@H](c1cncs1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729197 UAWYOQSTXJUTJU-JOCHJYFZSA-N 416.550 4.074 30 1 HIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2ccc(C(C)C)cc2)cc1 27551539 UPCOMFCEUSBSML-NRFANRHFSA-N 407.466 4.171 30 1 HIEF COc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1 72114390 SCXPVUOCNIGDCR-IBGZPJMESA-N 418.415 4.402 30 1 HIEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC[C@@H](C(F)(F)F)C3)[C@@H]2CC1 84723625 ATIUOFKXXHOPLM-RLSCLWFFSA-N 401.469 4.096 30 1 HIEF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586984396 LCBPRHHZHWCLMA-INIZCTEOSA-N 417.694 4.270 30 1 HIEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1ccc(C#N)cc1 587862405 MWRLHKRHOCSEQZ-UHFFFAOYSA-N 401.344 4.168 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(F)n1 587896761 YIXCRSJZAGYOAC-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c([N+](=O)[O-])c1 587918090 ZVAKTBSGHQUWQE-UHFFFAOYSA-N 413.598 4.261 30 1 HIEF C=CCc1cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc(OC)c1OCCC 962922674 GEGYOKALFHOASB-QHCPKHFHSA-N 408.542 4.149 30 1 HIEF COc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1F 1857745048 ZQINPLNMWAOLLR-VOTSOKGWSA-N 412.417 4.146 30 1 HIEF CCCCCCCC1=Cc2ccccc2[C@@H](C(C(=O)OC)C(=O)OC)N1C(=O)OC 17654476 UWXBVQNJAKIZNT-FQEVSTJZSA-N 417.502 4.473 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 29402858 NXDONCXLPWAONO-HROMYWEYSA-N 416.583 4.005 30 1 HIEF COc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1[C@H]2c1ccc(Cl)cc1 95597400 IQKOCMDRQBKUNT-SFHVURJKSA-N 403.829 4.138 30 1 HIEF COC1=CC(=O)[C@]2(C=C1C(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810602 LFVLPLWCWLGIRS-PRWKNARSSA-N 408.311 4.403 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)nc1 587891365 AONNXVCTUVNXCY-UHFFFAOYSA-N 401.215 4.312 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)c2ccccc2C(=O)O)o1 587912747 XTQLBEZMJBRFOZ-UHFFFAOYSA-N 409.825 4.316 30 1 HIEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 2356481325 MBTHXFVTPZVMBZ-ZRBLBEILSA-N 407.558 4.155 30 1 HIEF CNc1ccc([C@H]2c3ccccc3N/C(=N\CCCNCCCCN)C2(C)C)cc1 13678621 LIFMZQDUSYOJSJ-QHCPKHFHSA-N 407.606 4.429 30 1 HIEF COc1ccc(/C=C/C(=O)C(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 40564996 PHWBSWZXLDMWQC-JMQWPVDRSA-N 410.466 4.222 30 1 HIEF CC(C)CCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 95605238 XHUCVXPLRGMGKS-YQYMCEQDSA-N 420.634 4.352 30 1 HIEF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587518008 YRFGAMFQMUZWBF-XDHUDOTRSA-N 410.514 4.440 30 1 HIEF COc1cc(C#N)ccc1OCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570441 IWSGTXKIIQTFSG-DENIHFKCSA-N 417.417 4.072 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N)c(C#N)c2Cl)N1 587847754 YFXMFVITWSEPHM-CAAJLBCPSA-N 400.704 4.381 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2C[C@H]2C(=O)O)c(F)c1 587894117 ABQDYNKDKAPWPA-DLBZAZTESA-N 420.267 4.031 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2C[C@@H]2C(=O)O)c(F)c1 587894119 ABQDYNKDKAPWPA-IRXDYDNUSA-N 420.267 4.031 30 1 HIEF CN1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)CC2)CC1 618011658 SSAKADPATBSGKC-UHFFFAOYSA-N 413.569 4.359 30 1 HIEF N#Cc1cc(F)c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963197914 UQCFNHLSNVWPOC-LRDDRELGSA-N 416.733 4.197 30 1 HIEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(O)cc45)[C@H]3C[C@H]12 2356581361 SYOZIQWKUALTLK-MXDNHJOGSA-N 408.542 4.320 30 1 HIEF O=C1/C(=N/Nc2ccc(F)cc2)C(CSc2ccccn2)=NN1c1ccccc1 100417196 JSUUMCHBUIMXKU-LKUDQCMESA-N 405.458 4.184 30 3 HIEF CN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)O)c1 16934275 YTGIZEBSUBKOSV-NGDANQHJSA-N 417.284 4.381 30 1 HIEF Cc1ccc([C@H]2C/C(=N\N=C3/NC(=O)CS3)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45286685 HNDSGSZDBDIPTF-HNNXVMNVSA-N 406.555 4.290 30 1 HIEF Cc1ccccc1/N=C(\SCc1cccc(Br)c1)[C@H](C#N)C(N)=O 169691999 JYZPMTZENYSJMY-VGLIXDPASA-N 402.317 4.346 30 1 HIEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2cnccc2F)c1 299869726 VHDOLRIAKVKAIC-UHFFFAOYSA-N 413.430 4.341 30 1 HIEF CCOc1ccc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587355579 YPRYPMGHZNDPRE-ISKFKSNPSA-N 406.409 4.383 30 1 HIEF CC(=O)SCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895694 FMRIIPJRZCSMEK-UHFFFAOYSA-N 406.334 4.484 30 1 HIEF COc1ccc2c(c1OC)[C@H](c1ccc(Br)cc1C#N)N(C)[C@@H](C)C2 962627333 OZDYWBVLEMOQKF-BUXKBTBVSA-N 401.304 4.304 30 1 HIEF C[C@H](Oc1cccc(F)c1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 1857644114 SVHZKSXQYWAFAL-ZDUSSCGKSA-N 402.385 4.307 30 1 HIEF COc1c(C)c([C@]2(C)O[C@@H]2C(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)oc(=O)c1C 2356723455 JSVLNARHSWZARV-LSOBXESBSA-N 416.514 4.107 30 1 HIEF CCSc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@@]1(C)CC(C(F)(F)F)=NN1 28710487 WULJNYBCOHLBCQ-CQSZACIVSA-N 424.370 4.298 30 1 HIEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(OC(C)C)c1 43443013 JOQONAFRJCPZRL-SFHVURJKSA-N 401.440 4.101 30 1 HIEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)nc1-c1ccc(F)c(F)c1)[C@@H](C2)C3=O 587428111 WPRWRJCQCJYCNY-WNSKOXEYSA-N 421.403 4.239 30 1 HIEF CN(/C(N)=N/C(=O)/C=C/c1ccccc1)[C@H](C#Cc1ccccc1)Cc1ccccc1 203471821 YPKIGZBWBCSTNA-MHOQICJOSA-N 407.517 4.136 30 3 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 101329088 QHQPNXIMFOAVED-SXFGRDNNSA-N 412.570 4.321 30 1 HIEF C=C1CCC[C@@H]2[C@@](C)(C/C=C3\[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]3O)[C@H](C)CC[C@@]12C 238763548 ROPFPQOXIPMNES-JKODTOLFSA-N 420.546 4.271 30 1 HIEF CCOC1=C/C(=C2/C=C(OC)c3c(O)cc(C)cc3C2=O)C(=O)c2cc(C)cc(O)c21 238781694 SBTFMDPVZCIUNK-CCEZHUSRSA-N 418.445 4.469 30 1 HIEF N#Cc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)ccc1N 587249466 MCEIKAPRIFANGI-UHFFFAOYSA-N 423.885 4.138 30 1 HIEF N#C[C@H]1CN(C(=O)OCc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517735 TXTNFQGMYBODBW-UQBPGWFLSA-N 416.477 4.062 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2c(O)nccc2c1 587896808 ZCGZOWGYFUJSJR-UHFFFAOYSA-N 403.240 4.097 30 1 HIEF O=C1CS/C(=N\N=C\c2ccc3c(c2)OCO3)N1Cc1cccc2ccccc12 653782580 LNQXIWXOZOCONX-BEQDUNLMSA-N 403.463 4.034 30 1 HIEF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C#N)c12 1772627035 ACCGDLRUTZSFSS-ZDUSSCGKSA-N 413.478 4.471 30 1 HIEF O=C1Nc2cc(Br)ccc2C1=C1Nc2cc(Br)ccc2C1=O 2356462927 JCKVHZFGTVQBJM-UHFFFAOYSA-N 420.060 4.183 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C=C[C@]1(O)C[C@H](OC(C)=O)O[C@H]1OC(C)=O 2356768907 XHYWPKBCOYBKDD-VVNGXEAFSA-N 420.546 4.271 30 1 HIEF CCc1ccc(-c2cc(C#C[C@H](C)N(O)C(=O)OC)nn2-c2ccc(OC)cc2)cc1 28110911 FWGBEXLZWVXAGN-KRWDZBQOSA-N 419.481 4.308 30 1 HIEF C=CCO[C@H]1[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCC=C 28571802 DNHGLADDEJOUOL-OMTFQZPVSA-N 422.521 4.253 30 1 HIEF CCOC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118922700 LRSXFYOAJNXUJV-OPFDZKQHSA-N 424.537 4.015 30 1 HIEF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 586938570 WOYSVWSJRXUGOC-LLVKDONJSA-N 422.432 4.197 30 1 HIEF N#CC[C@]1(c2ccc(-n3cccn3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580505 IIQCRJAFILCYCF-WIOPSUGQSA-N 423.428 4.349 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2sc(N)c3C#N)N1 587851207 BHODGGHZSHAYFO-DYBLOJMWSA-N 406.324 4.218 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(F)c1Br 587896085 NGPCFXDRBCLDOZ-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF CCOC(=O)c1c(C#Cc2cc(Cl)ccc2OC)c(C)nn1Cc1ccccc1 587902674 KZTITBIWUBOYDS-UHFFFAOYSA-N 408.885 4.478 30 1 HIEF COc1cc2c(cc1OC)[C@]1(CC[C@H](B3OC(C)(C)C(C)(C)O3)C1)N(C)[C@@H](C)C2 962572052 POCWKRZNUVKEGZ-WSZRMNBISA-N 401.356 4.422 30 1 HIEF O=C(O)c1cccc2c1CCN[C@]2(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F 963135011 VLGZHCVPRXRSEY-JTQLQIEISA-N 413.211 4.121 30 1 HIEF CCS(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 29041411 VWJFTNNUZFOFFH-UHFFFAOYSA-N 413.474 4.475 30 1 HIEF C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2ccc(-n3cncn3)cc2)CC(C)(C)C1 72102030 ASCSQEMAHOEQLP-IAGOWNOFSA-N 420.517 4.395 30 1 HIEF CCC#CCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccccc3C)n2)cc1 82069888 DEXVLIPGWKJRDM-UHFFFAOYSA-N 402.450 4.150 30 1 HIEF C=C(C)CN1CC[C@@]23[C@H]4C5=C(O)C=C[C@@H]4C[C@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5 101384166 LKXNKUBSPRGADF-NCEZYRLISA-N 417.505 4.404 30 1 HIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3oc(C)nc3C)cc2)cc1 113410924 GEOICJLRXLLCCK-KRWDZBQOSA-N 402.494 4.451 30 1 HIEF CC(C)/C=C/[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 238774639 ACZCILMNXPHLSP-ZJCDCYBCSA-N 418.618 4.287 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OCn1ccc(C(=O)O)n1 587901831 VVCLRCLKVAICOG-UHFFFAOYSA-N 417.248 4.333 30 1 HIEF COc1cccc(CC[C@]2(c3ccccc3C#N)NCCc3c2c(C(C)C)nn3C)c1 962905467 FDLAPGVXXCIUSP-AREMUKBSSA-N 414.553 4.446 30 1 HIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)[C@@](C)(OC)NC1=O 28972517 XXJNZGPUCVMTGE-POWJVNAZSA-N 421.541 4.090 30 1 HIEF N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(Sc5ccccc5)c(O)cc41)[C@@H]32 96917446 NNSKIFKFRUBVDH-YMPZKCBVSA-N 419.502 4.297 30 1 HIEF CSc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587089259 NNSGSEGUQXQMAI-UHFFFAOYSA-N 408.270 4.367 30 1 HIEF Cc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)no1 587882438 ZWESBKZXULHPAP-UHFFFAOYSA-N 400.265 4.062 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 587904944 FNOHYWXSRPCDJZ-FHQLIMNDSA-N 403.865 4.060 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2CO)s1 95897973 RNSZEVYHOZMUTG-XPWALMASSA-N 405.567 4.494 30 1 HIEF COc1cc(OC)cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572549 VVUVKLGACWCDAP-ZJSXRUAMSA-N 417.417 4.180 30 1 HIEF C[C@]12Cc3ccccc3CN1C(=S)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O 1857758609 ROZZKJFIMAGYMH-LJQANCHMSA-N 401.413 4.026 30 1 HIEF COc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1 13582513 LJRGZVNBEHCGFU-UHFFFAOYSA-N 413.525 4.065 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 27564340 QHQPNXIMFOAVED-XWEATEHMSA-N 412.570 4.321 30 1 HIEF Oc1c(/C=N/Nc2nc3ccccc3[nH]2)cccc1/C=N/Nc1nc2ccccc2[nH]1 95554338 RKSWVTDJXVCSIA-MPDMMBQKSA-N 410.441 4.037 30 1 HIEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12 95560979 VZOIQDDBKBLHAD-ZHACJKMWSA-N 412.465 4.342 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587504 GTNMSJWFZYFLFU-HYBUGGRVSA-N 416.433 4.311 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C(=O)O)nn2)c(C(F)(F)F)c1 587914018 SRZZGDYXHXWXNS-UHFFFAOYSA-N 421.762 4.046 30 1 HIEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3)C=C2C1=O 13817226 PYJMKMJZXYZBRG-DEOSSOPVSA-N 423.534 4.269 30 3 HIEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95599665 DWFLGULYSFVFLO-SGNDLWITSA-N 417.484 4.252 30 1 HIEF CC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H](/C=C(/C)CCC(=O)C(C)C)C1 238788483 ADVQUGFWSPNWGG-GXANISFUSA-N 414.542 4.222 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@](c3cccs3)([C@H]3O[C@@H]3c3ccccc3)c3cccc1c32 963029358 RNKVSNXQTXVKTB-UZPHGZDFSA-N 402.519 4.185 30 1 HIEF C[C@H](O)c1cccc(NC(=O)[C@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)c1 1857539778 RBRNZVRKPCQDCA-CABCVRRESA-N 408.889 4.403 30 1 HIEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccccn2)nn1 1857756563 NECHKOWIMYIFIQ-CWGXUGAXSA-N 414.509 4.096 30 1 HIEF CC(=CC=C1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356619798 UJWSJDPROGMLGL-ZGEUUCLJSA-N 416.558 4.243 30 1 HIEF C=CCCc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2cc(C(=O)O)nn2c1=O 34820355 RUEYVKWGCDDGKW-UHFFFAOYSA-N 415.449 4.085 30 1 HIEF COc1ccc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)c(OC)c1 49803373 OZBQUBOYPCWCBR-ZETDYYLHSA-N 404.846 4.445 30 1 HIEF Cc1cc(/N=C/C2=C(O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)no1 103537047 PWMYCTCDZQXEAZ-AWQFTUOYSA-N 419.459 4.163 30 1 HIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)NCc3ccccc3)cc2)cc1 113409388 BXODKVXVLIPDMC-FQEVSTJZSA-N 410.517 4.084 30 1 HIEF C#Cc1ccc(CN=c2[nH]c(-c3ccc4c(c3)OCO4)c(-c3cccc(C)n3)[nH]2)cc1 473245265 WYWKQEQFVHVHJY-UHFFFAOYSA-N 408.461 4.191 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2sc(N)c3C#N)N1 587851210 BHODGGHZSHAYFO-YYSFKGJASA-N 406.324 4.218 30 1 HIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C(F)(F)F 587892128 ZFLGWBXLRQIHAF-UHFFFAOYSA-N 401.215 4.426 30 1 HIEF COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCCCC(=O)NO 653722005 GOLDSRJBCFTJIA-UHFFFAOYSA-N 424.501 4.159 30 1 HIEF C=CCOC(=O)N[C@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1cccc(F)c1 1857622112 LQEFHSUDUQPMSR-NRFANRHFSA-N 412.461 4.016 30 1 HIEF C=C1N(S(=O)(=O)C(F)(F)F)CC[C@]12CN(Cc1ccccc1)c1ccccc12 206037548 KHZMQMUGUSWBGR-IBGZPJMESA-N 408.445 4.014 30 3 HIEF CCN(CC)c1c(C(=O)/C=C/c2ccc(OC)cc2)c(-c2ccccc2)nn(C)c1=O 17196784 NRCHFRUUJIMWCJ-SAPNQHFASA-N 417.509 4.198 30 1 HIEF O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2cnncc21 28881757 PWIDBXAYFSPVJG-UHFFFAOYSA-N 408.460 4.063 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 66111635 CSXHYOYJJPAIMO-PZJWPPBQSA-N 423.896 4.422 30 1 HIEF CCN(C)c1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccc(C#N)cc2)n1 82217268 JAGXVMWCNJKNAX-UHFFFAOYSA-N 405.889 4.055 30 1 HIEF Cc1c(/N=C(S)/N=N/c2c(O)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 101849402 HASQSUKNWAKCIU-WCWDXBQESA-N 406.471 4.373 30 1 HIEF COc1ccc(N2C(=N)[C@@H](C#N)[C@@H](c3cccnc3)C3=C2CC(C)(C)CC3=O)cc1 169689355 LWDRQIZGYNZRAA-GHTZIAJQSA-N 400.482 4.454 30 1 HIEF COc1cccc(CCN=c2c(C#N)c3n(C)c4ccccc4n3c3ncccc23)c1 377840794 UUSGCUSLFPVUFI-UHFFFAOYSA-N 407.477 4.003 30 1 HIEF C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@H]4[C@]5(CCC[C@@]4(C)C(=O)O)O[C@@]25CC[C@@H]1C3 525915078 AARCBQSVLWIXHM-BMAXLOAQSA-N 400.515 4.413 30 1 HIEF biogenic CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587880748 AYCSALKBVSLBHL-UHFFFAOYSA-N 401.293 4.363 30 1 HIEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2occc12 587889997 JTVIMIIMRLPTBK-UHFFFAOYSA-N 416.260 4.237 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1I 587917237 FKHRJLVZLLAQDV-UHFFFAOYSA-N 412.610 4.051 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@]3(/C(=C\c4ccccc4)C(=O)c4ccccc43)c3cccc1c32 963035137 ZDBLJDLJTQALNT-FBYYLFDLSA-N 406.485 4.263 30 1 HIEF C=C(C)[C@H]1Cc2c(c(C)c3oc(-c4ccc(O)c(OC)c4)c(OC)c(=O)c3c2OC)O1 14593919 YECKJMQNTOROAN-MRXNPFEDSA-N 424.449 4.379 30 1 HIEF biogenic COc1cc(Nc2ncc3ccn(-c4ccccc4C#N)c3n2)cc(OC)c1OC 36348684 XAUZBFPWZKAQJO-UHFFFAOYSA-N 401.426 4.062 30 1 HIEF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2C1 587031652 JXKNIDOBUYZXIH-UHFFFAOYSA-N 405.483 4.328 30 1 HIEF CCOC(=O)[C@H]([C@@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-] 587105111 OUHUJAHKIGRFCT-QRQCRPRQSA-N 416.433 4.075 30 1 HIEF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OCC#N)c1 587733054 NHXNADVUMNBYMQ-WYRIXSBYSA-N 405.267 4.123 30 1 HIEF NCC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCC1 587882291 SRECFLKRSVOESY-UHFFFAOYSA-N 401.337 4.084 30 1 HIEF Cc1cnc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889752 XFOBERVJWWYMGQ-UHFFFAOYSA-N 412.114 4.170 30 1 HIEF N#CC1(c2cc(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1 587895033 ARYSMEVGEAAEQH-UHFFFAOYSA-N 401.268 4.398 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(C)c(Br)cc([N+](=O)[O-])c1C(=O)O 587899344 BJRMKCHSIYNZPT-UHFFFAOYSA-N 424.634 4.426 30 1 HIEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)C(=O)Nc1cccc([C@H](C)O)c1 1857539779 RBRNZVRKPCQDCA-GJZGRUSLSA-N 408.889 4.403 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc(O)c(C(=O)c3c(O)ccc4c3OC(C)(C)C=C4)c2[C@@H]1O 2356830471 JISAMVURFWNIKQ-QVKFZJNVSA-N 422.477 4.440 30 1 HIEF [O-][n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21 1539311 BZQGHRSGTUORSQ-UHFFFAOYSA-N 407.285 4.476 30 1 HIEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OC(=O)c2ccccc2)cc1 58519631 LTIQBMSMRANDCX-DHRITJCHSA-N 423.375 4.118 30 1 HIEF N#Cc1cc([C@@H](NC(=O)c2ccc3cnccc3c2)C2CCNCC2)ccc1Cl 72178917 WXRUAGZWDAXXTF-QFIPXVFZSA-N 404.901 4.231 30 1 HIEF CC#Cc1cscc1C[C@H](NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)O 96908809 SBFGIWQXDBDDCU-SFHVURJKSA-N 400.931 4.140 30 1 HIEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc4ccccc4c3)n1)CC2 113843210 MBPVFPIZRUCPSP-JOCHJYFZSA-N 410.477 4.385 30 1 HIEF COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(C(F)(F)F)cc1 169312656 XVOXORMGVPNYIW-OCKHKDLRSA-N 419.355 4.426 30 1 HIEF CCCCCCCC/C=C/CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 238783277 OCOSAPZCXDXMOA-BKGSMXLASA-N 406.607 4.106 30 1 HIEF Cn1cccc1CN1CCc2sccc2[C@@]1(CC#N)c1ccc(-n2cccn2)cc1 962376290 VKZCNPRMGPNQLZ-XMMPIXPASA-N 413.550 4.488 30 1 HIEF C=Cc1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1 40431130 ZNBRPMTXGJMBHD-UHFFFAOYSA-N 410.481 4.002 30 1 HIEF COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCOCC3)c2C#N)cc1 95591449 SRDZLKKKPFKVAG-UHFFFAOYSA-N 418.522 4.153 30 1 HIEF CCCCC#C[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 169360317 KDVYPFHVMGVZMR-IQFUQBBRSA-N 412.570 4.466 30 1 HIEF Brc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cn1 586909821 JEKHIUKDZHJYOR-IBGZPJMESA-N 406.324 4.370 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc([N+](=O)[O-])cc2)N1 587746697 KFUOAEGHGGBLBE-ZMZPIMSZSA-N 404.239 4.188 30 1 HIEF NCC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCC1 587883304 FQLGHNHNWXCGJC-UHFFFAOYSA-N 401.337 4.084 30 1 HIEF C[C@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)C(=O)Nc1cccc([C@@H](C)O)c1 1857539780 RBRNZVRKPCQDCA-HUUCEWRRSA-N 408.889 4.403 30 1 HIEF COc1ccc(/C=C2\COC/C(=C\c3ccc(OC)c(O)c3)C2=O)c(C(F)(F)F)c1 1857746180 KCSZMQXSIWFOBO-VYIAVEHRSA-N 420.383 4.495 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)Nc1ccc(F)cc1F)C(C)=CCC[C@@]1(C)O[C@H]21 1857756557 KZSKDDFTFNHQOP-OZSXOZNFSA-N 419.424 4.267 30 1 HIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3COC(=O)[C@@H](OC(C)=O)[C@H]3COC(C)=O)[C@H]12 34239643 NVMIJLBYBUHQPS-DIGFTJECSA-N 420.546 4.069 30 1 HIEF O/N=C(/c1cccnc1Oc1ccccc1Cl)N1CCN(C2CCCC2)CC1 72185732 JOJRRAYSDAUDSQ-GFMRDNFCSA-N 400.910 4.223 30 1 HIEF CCOC(=O)NC(Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 73333853 QCXBFXFWPIOAPP-UHFFFAOYSA-N 420.178 4.361 30 1 HIEF O=C(/C=C/c1c2ccccc2cc2ccccc12)N[C@H](Cc1ccccc1)C(=O)NO 95556154 APNJLKCHASWVFO-DKUDOZJNSA-N 410.473 4.239 30 1 HIEF COC(=O)c1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c(F)c1Nc1ccccc1 587191515 QXWKRUMNHWUWPT-UHFFFAOYSA-N 402.385 4.476 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#Cc3cncnc3)cc2)N1 587778333 MDPLZUDUKMXGSJ-PEBXRYMYSA-N 422.301 4.402 30 1 HIEF C#CCOc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587790097 FHYBDQZKXJQZCP-BLVKFPJESA-N 404.279 4.232 30 1 HIEF CC(C)(C)c1cc(O)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877322 DPVVWOUFJVIMEU-UHFFFAOYSA-N 406.309 4.413 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ccccc2)nc1 587887295 JLFQCBMTTBYCFQ-UHFFFAOYSA-N 424.331 4.711 30 1 HIEF CC[C@H](C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1 13525748 BBIBCNWGHJGDOJ-CPJSRVTESA-N 418.585 4.265 30 1 HIEF CCCCCCCCCCCC(=O)O[C@@H](CCN1CCOCC1)N1CCCC1=O 68588877 VRFKBNUENJDYNS-QFIPXVFZSA-N 410.599 4.121 30 1 HIEF biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1 95579203 KSSJRLPUQDOCNU-SFHVURJKSA-N 406.463 4.243 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Cl)cccc1[N+](=O)[O-] 587875353 SPGZTZMKILISQT-UHFFFAOYSA-N 411.672 4.460 30 1 HIEF Nc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877581 CABKZRSMFCFJLX-UHFFFAOYSA-N 412.114 4.049 30 1 HIEF O=C1/C(=N\Nc2cnnc(O)c2Cl)c2cc(Cl)ccc2N1c1ccc(F)cc1 1857563852 JEOFMKMICGSQOL-JLPGSUDCSA-N 418.215 4.123 30 1 HIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(C(=O)c2sccc2C)c2ccc(Cl)cc12 1857607973 PVBKFPNZJHROAE-NVXWUHKLSA-N 401.871 4.116 30 1 HIEF O=C(NO)c1ccc(Cn2nc(Cc3ccccc3)cc2-c2ccc(F)cc2)cc1 1857652447 KDVIHOVAOWATMS-UHFFFAOYSA-N 401.441 4.447 30 1 HIEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(C(=O)O)[C@@H](O)C[C@@H]23)O1 2356326698 ZSJYWMNHPFESLM-GNMWSVIWSA-N 414.542 4.214 30 1 HIEF C=C(C)C[C@@H](O)c1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1cccc(O)c1n2C 2356721272 ZPEKNJNERIWQEE-QGZVFWFLSA-N 409.482 4.317 30 1 HIEF CC1(C)CCc2cc(/C=C/C(=O)c3cc4c(cc3O)O[C@@H](C(C)(C)O)C4)ccc2O1 13375652 YSOHJTIJBIMQNH-NKOINVLESA-N 408.494 4.466 30 1 HIEF biogenic,in-vitro Cc1ccc2cc(-c3ccc(-c4cccc(F)c4)n3CC(=O)N=C(N)N)ccc2c1 29039725 SOQDYKNNCIUCDC-UHFFFAOYSA-N 400.457 4.223 30 1 HIEF CCCCCCCCCC(=O)N(CCN(C)C)C[C@@]1(C)Cc2ccccc2C(=O)N1 72183376 WGLUNLJVYNJMBU-RUZDIDTESA-N 415.622 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CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1)CCC(=O)C(C)C 2356517172 ADVQUGFWSPNWGG-WIVXBSKCSA-N 414.542 4.222 30 1 HIEF N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)cc1 2356529833 UGGNMQBPCPWDST-VWNXMTODSA-N 409.489 4.127 30 1 HIEF N#CCc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 580131 NSUCNFMDWHTGIQ-UEICXMAYSA-N 416.264 4.350 30 1 HIEF COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2CC[C@H](N(O)C(C)=O)C3)cc1 27657007 VSLGAQIMMRYLRQ-SFHVURJKSA-N 411.889 4.296 30 1 HIEF COC(=O)[C@H]1CC=CC[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28353308 NQMORFTYVLNGOV-PMACEKPBSA-N 418.497 4.077 30 1 HIEF Cc1ncccc1N/C(=N\C#N)N[C@H](NC(=O)CCCCc1ccccc1)C(C)(C)C 38346877 XGRCVEJUDOLNQP-QFIPXVFZSA-N 420.561 4.130 30 1 HIEF CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C 42852106 ZDZQTWWHIRSQNI-GJGLGMRNSA-N 418.618 4.072 30 1 HIEF C#CCN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 49599841 MOWYHWUATGBSJH-UHFFFAOYSA-N 420.354 4.370 30 1 HIEF CSc1nc(Nc2ccc(C#N)cc2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1 98081939 TWECDJVDDORTKE-UHFFFAOYSA-N 414.498 4.391 30 1 HIEF O=C(NO)c1ccc2c(c1)C[C@@]1(CC2)CCN(Cc2cc(Cl)ccc2Cl)C1=O 1857548615 YAWUMXULILNOLW-OAQYLSRUSA-N 419.308 4.020 30 1 HIEF 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(C)=O 2356574090 NBNQZOYMSZEVNS-HSWPYSAYSA-N 406.563 4.420 30 1 HIEF 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(C)o1 19727405 GQVJCKBBXNGZDU-GESKKSFXSA-N 415.486 4.383 30 1 HIEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95600072 DWFLGULYSFVFLO-VXNXHJTFSA-N 417.484 4.252 30 1 HIEF N#C[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95869479 PRBBIZVBSLZQHJ-ZRBLBEILSA-N 407.489 4.187 30 1 HIEF Nc1ccc(-c2ccc(NC3=C(Br)C(=O)c4ncccc4C3=O)cc2)cc1 103004922 PPZJVTOQTOZAJU-UHFFFAOYSA-N 420.266 4.428 30 1 HIEF CSc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 103175267 XCJLVXCZCPUSIH-UHFFFAOYSA-O 412.922 4.240 30 1 HIEF Cc1c(C#N)c(-c2ccccc2)nn1CCCN1CCN(c2ccc(F)cc2)CC1 473126183 ZKNJWVXUVWFFKB-UHFFFAOYSA-N 403.505 4.082 30 1 HIEF CC(C)(C(=O)O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879940 LRQBWFHUOHAJBR-UHFFFAOYSA-N 404.293 4.066 30 1 HIEF COC(=O)/C=C\c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894707 WOELATYUNXBFSS-UITAMQMPSA-N 420.267 4.029 30 1 HIEF O=C(C[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccccc1 1911578218 BQRFDWGYHFUAPW-AREMUKBSSA-N 421.476 4.403 30 1 HIEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]4C3=CC(=O)C[C@@H]12 2356431212 HFMODWQJWPKJOG-FQQAKEKQSA-N 424.493 4.323 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 29402153 OUOTWPPGMFPYRH-ZHYRCANASA-N 412.551 4.404 30 1 HIEF C=C1[C@H]2[C@@H](CO)C[C@](C(=O)CCc3ccccc3)([C@@]2(O)OC)[C@]1(C)C1CCCCC1 85546361 RIDNOZZZTWVLPZ-OVMMFHDWSA-N 412.570 4.295 30 1 HIEF biogenic,in-vitro CC1(C)CC(=O)C(=CNc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)C(=O)C1 103351282 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O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCCC2=O)cc1 587885883 FTWDOZIMEDZBSU-UHFFFAOYSA-N 415.320 4.221 30 1 HIEF COc1ccc2c(c1OC)[C@@](CC#N)(C1CCCC1)N(C(=O)c1ccccc1N)CC2 963139697 HVICNWGBXRVAKZ-RUZDIDTESA-N 419.525 4.284 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@H]1O 2356392541 FWZVIXCVUFFFJG-JLDZCNIISA-N 422.477 4.058 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC=C1[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]1O 2356621195 ROPFPQOXIPMNES-QTJPLMNDSA-N 420.546 4.271 30 1 HIEF CN(C)c1cccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1 2356833891 IBBRPLLMMOYGIT-UHFFFAOYSA-N 405.414 4.434 30 1 HIEF COc1c(C(=O)C2=CN3C(=CN=C2)Nc2ccccc23)c(O)c(OC)c2occc12 40403738 FMMJFIFXAFGFCT-UHFFFAOYSA-N 403.394 4.038 30 1 HIEF CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 49808028 GIHMXYOYVJYVBW-AWEZNQCLSA-N 404.304 4.226 30 1 HIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccc(OC)c1OC 103223710 HXLYLVZWNGILLL-JLTVLVRYSA-N 414.498 4.173 30 1 HIEF O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1 206787383 DDTXYXHMSVMLET-HLIPFELVSA-N 417.362 4.257 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(S)c(C#N)cc32)N1 587841399 AYELOKZSDBXTFW-APBUJDDRSA-N 418.335 4.258 30 1 HIEF Nc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs1 587897837 XJMQCWFNNYNODV-UHFFFAOYSA-N 416.333 4.410 30 1 HIEF C=C(C)[C@H](O)CC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CCC(CO)=CC1 2356661503 DKSGHWFSPWAVLA-BIUHSKNTSA-N 418.574 4.404 30 1 HIEF CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(C(=O)Nc1cccc(C#N)c1)CC2 13817586 PMHWGZSLQHQEOV-INIZCTEOSA-N 404.514 4.347 30 1 HIEF C=CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(O)nc(O)c32)cc1OC 104025266 ALTYCPXQBAHURH-KRWDZBQOSA-N 423.469 4.311 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)Oc2cccc(Cl)c2)N1 587704777 VFLLGTLJUJVZET-APEXYLGGSA-N 412.686 4.463 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587706168 ORCPCVKVNQPJKN-QTTZVWFDSA-N 422.138 4.402 30 1 HIEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1C 587877197 YAKKLOJBIMGOIH-UHFFFAOYSA-N 404.293 4.107 30 1 HIEF CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880608 UDHRRHLHSJGHFK-UHFFFAOYSA-N 423.727 4.107 30 1 HIEF COc1cccc(N/C=C2\C(=O)CC(C)(C)C[C@@]23NCCc2c(C(=O)O)cccc23)c1 963129505 GAGIBJCSFIFHNO-DPUDNOKTSA-N 420.509 4.120 30 1 HIEF C=C1C(=O)O[C@H]2C[C@H]1OC[C@@H]2[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]2CC=C2CC=CC(=O)[C@]21C 2356354885 AFCMRIBPEAJIRZ-RVILHBSXSA-N 408.538 4.407 30 1 HIEF COc1cccc([C@@H]2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)c1 104241755 IPDSCMUEDLMHEB-HXUWFJFHSA-N 421.456 4.339 30 3 HIEF CC[C@H](CC#N)OC(=O)NCc1cccc(NC(=O)Nc2ccc(C#N)c(OC)c2)c1 12354286 GIXCDHPRXDBJBN-LJQANCHMSA-N 421.457 4.129 30 1 HIEF CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2cccnc21 43241827 ZULSDIOSKFDJDT-UHFFFAOYSA-N 402.498 4.408 30 1 HIEF COc1ccc([C@@]23Cc4cc(OC)c(OC)cc4[C@H](O2)C2=C(CCCC2=O)O3)cc1 102797329 BGUGAHJNZRYRKW-BJKOFHAPSA-N 408.450 4.217 30 1 HIEF COc1ccc(/C(=N/O)[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)Oc3ccccc32)cc1 103011569 FBWAFBVOCIGTGV-CZHVNMKWSA-N 403.434 4.369 30 1 HIEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CC[C@@](O)(CCC(=O)O)O1 299854449 ZCQOWRRGGOOFFK-XKZZGNAGSA-N 414.542 4.397 30 1 HIEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1Cl 587880576 RWLVDGMJJCQMAH-UHFFFAOYSA-N 424.711 4.452 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1OCCN1CCOCC1 587901329 ZLPZKCKCHGTVHI-UHFFFAOYSA-N 406.309 4.113 30 1 HIEF CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccc(F)s3)n3cnnc23)cc1 1772570957 RCHWCMMUDTZGEG-UHFFFAOYSA-N 406.490 4.142 30 1 HIEF CC[C@@H]1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2 1857583840 ZTVIHGRUQNQRLC-KRWDZBQOSA-N 414.918 4.028 30 1 HIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2nc3ccccc3o2)c2ccc(Cl)cc12 1857616648 BNPGJHSPCUEGCI-HRAATJIYSA-N 408.841 4.247 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC=C(C)CO)[C@H](C)C1=O 2356347334 NCOKWRIBBVIWNF-TUNNFDKTSA-N 406.563 4.468 30 1 HIEF CC(=O)N1C(=O)SC[C@@H]1C(=O)C=CC[C@@H]1CC[C@H](C)C=CCCC(C)=CC(=O)O1 2356498699 FISAKOWYJDPHMO-ATZDWAIDSA-N 419.543 4.210 30 1 HIEF CO[C@@]1(C(C)=NO)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356733218 FRVKEWVTLSYVMG-XBUBOJNLSA-N 419.562 4.087 30 1 HIEF CCOc1ccc(Nc2c(C)c(NC[C@@H]3CCCCN3)c(C#N)c3ccnn23)cc1 45253553 FZEFADYAEYLYEO-SFHVURJKSA-N 404.518 4.211 30 1 HIEF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/C=C/c2ccc(O)c(O)c2)cc1 137971403 AIUWUCQCGSQWCB-XYOKQWHBSA-N 409.463 4.103 30 1 HIEF C=C(C)[C@H](O)Cc1cc(C(=O)CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 157667439 YSMQGBBJPVUXEX-OAQYLSRUSA-N 424.493 4.247 30 1 HIEF COc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 215503149 UWXFSPCQRDLKKL-UHFFFAOYSA-N 422.491 4.039 30 1 HIEF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)CC#N)C[C@@H]4C3)cc12 226066983 FVTUQHCVBUMWDH-CVEARBPZSA-N 416.456 4.153 30 1 HIEF Cc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cc1 1772647537 RQSYNGPDWYTPSO-CTZQYXLCSA-N 401.554 4.484 30 1 HIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188798 KTLYVMHWENVCAM-BJMJYBSVSA-N 406.998 4.336 30 1 HIEF CN(C)CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 95543909 GOGBKZVAGVSMLM-HZHRSRAPSA-N 405.527 4.225 30 1 HIEF Cc1ccccc1C(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273651 RHTCGYHBCJAMDN-INIZCTEOSA-N 418.213 4.442 30 1 HIEF CCOC(=O)[C@@H]1CN(c2ccc(Cl)cc2)/C(=N/C(=N/C)c2ccccc2)S1 103190176 IMXICZAHPBPXQH-KTBXBRQBSA-N 401.919 4.258 30 1 HIEF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)[C@@H](O)C[C@@H]23)O1 238734208 LFYREHKMIHWZQF-QHZATOFBSA-N 400.559 4.122 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC[C@@H]2CCCO2)cc1 587885681 BIPJWVBBAJQHOG-FQEVSTJZSA-N 417.336 4.295 30 1 HIEF CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@@]2(CCCc4ccc(C#N)cc42)N1C3 962620783 AGAWZGDUGJUBEQ-FQRUVTKNSA-N 415.537 4.403 30 1 HIEF CC1=C2C(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 5848034 KLTPAUQDYRELPI-KABMLDKVSA-N 423.597 4.389 30 1 HIEF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 6482594 ANZIXHORKDWMAO-IQCMGSGJSA-N 412.526 4.439 30 1 HIEF COc1cccc(OCc2cc(/C=N\Nc3ccc(C(=O)O)cc3)ccc2OC)c1 13142381 XAVIKIBYDAOWPO-OYKKKHCWSA-N 406.438 4.427 30 1 HIEF C=Cc1cc(Cl)cc(CN/C(N)=N/C(=O)c2c(-c3ccc(OC)cc3)noc2C)c1 95573400 FZDNIXHRSZJWSD-UHFFFAOYSA-N 424.888 4.200 30 1 HIEF C[C@H]1OC2=C(C(=O)[C@@H]1C)[C@H]1OC(=O)C=C(c3ccccc3)[C@H]1C1=C2C=CC(C)(C)O1 95912350 AURANRRSUJGVOJ-XSKHLFCKSA-N 404.462 4.122 30 1 HIEF biogenic,in-vitro CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2cc(C)ccc2C)nn1C 103173206 QDYYSLIBRPELGP-XTCLZLMSSA-N 421.497 4.115 30 1 HIEF C=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(cc(O)c1c2=O)O[C@@H](C(=C)C)C3 238750501 BLQBKLXDFXHPPE-OAHLLOKOSA-N 420.417 4.426 30 1 HIEF CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253636291 XIWDJGGXTXWMPP-SYODEJJESA-N 424.562 4.260 30 1 HIEF COC1=C(C(C)(C)C)C(=O)[C@]2(NCCc3c2sc(C)c3C)[C@@H](C(C)(C)C)C1=O 963009383 LPJFFPQECDMBPJ-WZONZLPQSA-N 403.588 4.467 30 1 HIEF CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O 1857624030 ZPHAPKWGRXVJQR-UHFFFAOYSA-N 407.433 4.179 30 1 HIEF CC(C)=CC(=O)O[C@@H]1C[C@@H]2C(C)=CC(=O)[C@@H](C(C)C)[C@@H]2C=C(C)[C@@]2(O)C=C[C@@]1(C)O2 2356475977 XGCVFFUGHHOOJA-CCGKQAKGSA-N 414.542 4.282 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)cc1 95869416 IJEHWEAQCRVLSA-ZTCOLXNVSA-N 401.510 4.091 30 1 HIEF COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl 96270344 DFUVBJKPZRTNNE-FQEVSTJZSA-N 400.862 4.145 30 1 HIEF Oc1ccccc1/C=N/[C@H]1Oc2ccccc2C[C@@H]1c1noc(-c2ccccc2O)n1 103190011 MEOFSNXEMDQWQG-AVVTUENTSA-N 413.433 4.312 30 1 HIEF Cc1cc(C(=O)N2CCc3c(sc(NCc4ccc(Cl)cc4)c3C#N)C2)[nH]n1 299856252 COHFGMRBFDAOBS-UHFFFAOYSA-N 411.918 4.115 30 1 HIEF CC1=C[C@H](c2ccccc2)N2NC(=NC(=O)c3ccc(-c4ccccc4)cc3)NC2=N1 473128413 ZLROGUNMBJHSON-JOCHJYFZSA-N 407.477 4.274 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2cnc3ccccc3n2)N1 587777897 JOLCBARYMMHEDR-GIQGCJHYSA-N 414.278 4.089 30 1 HIEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1oc(-c2ccccc2)nc1C#N 587868254 JQNPWLOKSUBDSU-UHFFFAOYSA-N 411.343 4.488 30 1 HIEF COC[C@H](OC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884187 HTSOLMNQGGEBBA-FQEVSTJZSA-N 406.309 4.038 30 1 HIEF N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@H]21 653891068 BAPPEEFNOHFHHS-MRXNPFEDSA-N 407.832 4.486 30 1 HIEF CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 104034427 FAKRUPBBONZLQJ-DPEHCCBOSA-N 406.663 4.154 30 3 HIEF C=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@](C)([C@@H]3COC(=O)C[C@@H]3COC(C)=O)[C@@H]12 14697244 RETZLADXQSPAKA-LZCYRJCMSA-N 420.546 4.069 30 1 HIEF biogenic CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@@H]2[C@@H](O)C[C@@]1(C)O 40953432 UJWSJDPROGMLGL-AWYLHJDVSA-N 416.558 4.243 30 1 HIEF CCCCCCCCOc1cccc(C(=O)Nc2cccc(P(=O)(O)O)c2)c1 261171750 TWHBLQGVPCGJFA-UHFFFAOYSA-N 405.431 4.481 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2c1CCC(=O)N2 587888577 OBPKGXXWQTVAGW-UHFFFAOYSA-N 421.711 4.242 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1OC(F)F 587891953 IQGIXCWKPOZTPD-UHFFFAOYSA-N 402.199 4.444 30 1 HIEF Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1 1857588165 RUDZIUXQVYQGNJ-XMMPIXPASA-N 424.500 4.406 30 1 HIEF O=C(NO)c1ccc(NC(=O)C2(c3csc(-c4ccccc4)n3)CCCC2)cc1 1911583774 WQZLAHKGWXXRCE-UHFFFAOYSA-N 407.495 4.380 30 1 HIEF C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F 13587306 IDOOJIHMUUBRGH-OAHLLOKOSA-N 405.473 4.348 30 1 HIEF N#Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1 13610251 KSYVJHGNJMYDIQ-UHFFFAOYSA-N 408.465 4.392 30 1 HIEF COC1=C/C(=C2/C=C(OC)c3cc(C)cc(O)c3C2=O)C(=O)c2c(O)cc(C)cc21 15121604 WIZRPQYWANTMOT-BUHFOSPRSA-N 404.418 4.079 30 1 HIEF COC(=O)C[C@](C#N)(O[P@]1(=O)O[C@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 299815590 XGWHBQUKHSXNBJ-QFCWVHJASA-N 414.398 4.185 30 1 HIEF Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1 299820720 DNYZBTWQVHVQBS-UHFFFAOYSA-N 413.503 4.138 30 1 HIEF CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1C#N 587559448 XMKAAANWRLPXJB-CVDCTZTESA-N 404.397 4.172 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccccc2[N+](=O)[O-])N1 587747714 PUTFFZXTMAOKNY-RHXQLXPWSA-N 407.239 4.054 30 1 HIEF Nc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(Cl)c2n1 587888046 GWIWEUIZUWNIMK-UHFFFAOYSA-N 418.711 4.488 30 1 HIEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)C(=O)Nc1cccc([C@@H](C)O)c1 1857539781 RBRNZVRKPCQDCA-LSDHHAIUSA-N 408.889 4.403 30 1 HIEF CC(C)(C)Nc1nc(-c2cccc(C(F)(F)F)n2)nc(=Nc2cccc(C#N)c2)[nH]1 1857648651 CZMWMJOWERHTGF-UHFFFAOYSA-N 413.407 4.200 30 1 HIEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356364248 RITHZLARCPVPNP-YDWNXBECSA-N 400.471 4.020 30 1 HIEF CONc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 5853073 WRJLZMFDVXVMSJ-UHFFFAOYSA-N 401.257 4.358 30 1 HIEF C=CCN(C)c1nc(N[C@H]2CCc3ccccc32)nc(Oc2ccc(OC)cc2)n1 82067167 HBGQCOSRINZYQY-FQEVSTJZSA-N 403.486 4.394 30 1 HIEF N#C[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95793620 PRBBIZVBSLZQHJ-VJBWXMMDSA-N 407.489 4.187 30 1 HIEF 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)C#CC(C)(C)C)[C@]13C(=O)O 169372824 QHQPNXIMFOAVED-LMSDZUQYSA-N 412.570 4.321 30 1 HIEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(C#N)c3[nH]2)c1 587047897 BVZANWUXAYNUOJ-UHFFFAOYSA-N 409.877 4.398 30 1 HIEF CC1=CC(=O)C(Br)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587680812 JKFSUDKHTHGTTO-XXFAHNHDSA-N 415.100 4.126 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])c(C#N)cc2F)N1 587718906 JZOKJMQCLLOMBW-QPFGOUBPSA-N 408.202 4.131 30 1 HIEF NCC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCCC1 587883526 NLEUZHVFNBYKOY-UHFFFAOYSA-N 415.364 4.474 30 1 HIEF N#CCONC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772583225 WETAOOPEFLOZHT-PKNBQFBNSA-N 410.437 4.057 30 1 HIEF CCC1=C(C)C(=O)[C@@]2(Cc3c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c3O2)O1 1857576726 AZOAONQAAZMPFC-QHCPKHFHSA-N 400.471 4.360 30 1 HIEF COc1cc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)ccc1C#N 13582511 YGUNLDOGPIFBCM-UHFFFAOYSA-N 413.525 4.065 30 1 HIEF COc1cc(C#N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740869 DTBWJCOEWPYXNX-UHFFFAOYSA-N 409.461 4.496 30 1 HIEF CCO/C(=C\c1cc(F)c(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 38388972 AKIUJZKAAJWYJQ-SXGWCWSVSA-N 408.397 4.260 30 1 HIEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(C)cc1 104113963 UMGHAHQYPWFCPG-OFXOQKFMSA-N 411.498 4.400 30 1 HIEF C=C(C)CN1CC[C@]23[C@H]4C5=C(O)C=C[C@H]4C[C@@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5 195137851 LKXNKUBSPRGADF-CJAWMEIUSA-N 417.505 4.404 30 1 HIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@]1(C)OC3=C(C[C@]21C)C(=O)O[C@@]3(CC(=O)OC)OC 238775349 YMROJCIRMXQLHK-MJZWAZDZSA-N 404.503 4.045 30 1 HIEF CCc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883603 OLSLLEUPBURXFE-UHFFFAOYSA-N 414.292 4.316 30 1 HIEF Cc1cc(OC2CC2)ccc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)CC#N)cc2)C1 1772654265 KZGPGJZTTCGNQC-FDDCHVKYSA-N 419.525 4.285 30 1 HIEF COc1cc(C)ccc1Oc1ccc(/C(=N/O)N2CCN(c3ccccc3)CC2)cn1 72101240 HAINLDPOLWRRQZ-LCUIJRPUSA-N 418.497 4.149 30 1 HIEF CC(C)N1CCN(/C(=N\O)c2cccnc2Oc2cccc(C(F)(F)F)c2)CC1 72184100 SSJHQXIAGLTGAB-BWAHOGKJSA-N 408.424 4.055 30 1 HIEF Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(C)c1 95571763 QGZZOLYBKOPLFD-JOCHJYFZSA-N 415.493 4.169 30 1 HIEF C#Cc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 586880695 QDTUXGZXEMIPQW-UHFFFAOYSA-N 403.463 4.021 30 1 HIEF COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)c4ccc(C#N)cc4)cc1)[C@@H](C2)C3=O 587433642 SPRWFVBXYCRVEF-LVXARBLLSA-N 424.456 4.482 30 1 HIEF CCCOc1ccc(N2CC[C@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)c1 1772627220 SWRNZLHDCKJWAT-SBUREZEXSA-N 407.514 4.202 30 1 HIEF COc1ccc(N2CC(C(=O)c3ccc(Cc4ccc(F)cc4)o3)=C(O)C2=O)cc1 28649646 WULLFLRENXYKGQ-UHFFFAOYSA-N 407.397 4.060 30 1 HIEF NC(=S)N/N=C(\c1ccc(C(F)(F)F)cc1)c1cccc(Br)c1 45368650 AXNLLLBHXXPCHL-FYJGNVAPSA-N 402.239 4.054 30 1 HIEF CCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO 95601530 OCOSAPZCXDXMOA-SXRUTACXSA-N 406.607 4.106 30 1 HIEF C[C@H](N=O)[C@H]1COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884524 OCIDBHCVSOQULR-SCLBCKFNSA-N 417.292 4.335 30 1 HIEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)O[C@@H](OC)C(=CCC=C(C)C)[C@@H]1CC(=O)O 2356396851 XQMYZQKSXNUVAQ-KZKAQZJJSA-N 422.518 4.184 30 1 HIEF O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@@H](S)CCc1ccccc1 29129029 SMBDWEURJAAOAQ-GOTSBHOMSA-N 419.546 4.397 30 1 HIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc3ccccc3c2)cc1 71330414 JHHKFVMPLCXAKA-OPAMFIHVSA-N 401.462 4.107 30 1 HIEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)cc1 95878724 RPJFVTCWZHMVQZ-IEZKXTBUSA-N 415.537 4.482 30 1 HIEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(N(C)c2nc3ccccc3o2)cc1 118360849 BYCHOKBBGOLIRW-UHFFFAOYSA-N 424.501 4.124 30 1 HIEF CCOC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21 118922699 LRSXFYOAJNXUJV-HWDUNEITSA-N 424.537 4.015 30 1 HIEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1 169312711 OVKDTGBYFIJWOF-RUDMXATFSA-N 413.380 4.353 30 1 HIEF C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@@H]1C[C@@](C)(O)[C@H](O)CC[C@](C)(OC(=O)CCC)[C@H]2O1 238757435 BINCEVTZTUULDQ-ZHPROMMJSA-N 408.579 4.006 30 1 HIEF N#Cc1cc2nc(C(F)(Br)Br)[nH]c2cc1C(F)(F)F 587088746 QYSLGSLOJLOFEV-UHFFFAOYSA-N 400.955 4.323 30 1 HIEF N#CC[C@]1(c2ccc(N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587518822 QOAVRPXXPHZFCV-RUZDIDTESA-N 402.494 4.176 30 1 HIEF C=C1CCCC(C)(C)[C@]1(O)CCC(C)=CCCC(=CC[C@H]1OC(=O)C=C1CO)CO 2356794546 LFSKUKLOZICYEK-RDGATRHJSA-N 418.574 4.143 30 1 HIEF C[C@@](C#N)(COc1ccc(F)cc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044186 IGJQXBJVWDYWSO-QGZVFWFLSA-N 416.758 4.469 30 1 HIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3F)cc2)c1 100093101 TWLVLZKIWZMGSQ-BKFWDETESA-N 412.468 4.336 30 1 HIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(F)ccc3F)cc2)c1 100093522 VPEMMUICSISXPD-QEIWAGNOSA-N 401.460 4.443 30 1 HIEF CN[C@H]1CCSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587898937 PYYZMBPZNCHOCY-IBGZPJMESA-N 419.377 4.460 30 1 HIEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cc(Cl)cc(Br)c1 587939378 BRMLRYWXSVMOBU-UHFFFAOYSA-N 400.656 4.097 30 1 HIEF C=C(C)[C@H]1COc2c(C)cc(O)c(C(=O)c3c(O)ccc4c3OC(C)(C)C=C4)c2[C@H]1O 2356830472 JISAMVURFWNIKQ-VFNWGFHPSA-N 422.477 4.440 30 1 HIEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13833151 PHXGHVYEHFIZEC-SANMLTNESA-N 424.548 4.321 30 1 HIEF O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O 29038229 RIKYSEZUWDJHTI-XIAVDKJCSA-N 422.293 4.307 30 1 HIEF COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccccc1 101645513 LJQKRJPOIQOOQR-LPYMAVHISA-N 406.467 4.044 30 1 HIEF CCN(CC)c1ccc2c([C@@H]3CC(=O)C4=C(C3)OC(=N)[C@@H](C#N)[C@@H]4C)cc(=O)oc2c1 169728464 SLCOSLGWNRBPCC-IYOUNJFTSA-N 419.481 4.123 30 1 HIEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C#N)cc3[nH]2)c1 587049190 QBNXVCZTWQLIPK-UHFFFAOYSA-N 409.877 4.398 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(-c2ccno2)c1 587882592 HDQNUIKFSSNMHW-UHFFFAOYSA-N 401.249 4.064 30 1 HIEF N[C@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(F)(F)F 587891390 BVEDSAHXQWNPLO-GOSISDBHSA-N 415.242 4.266 30 1 HIEF Cc1nc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892057 XDIXMSIHOIDJOG-UHFFFAOYSA-N 401.215 4.426 30 1 HIEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc(F)c(C#N)c(F)c4)CC3)c2c1 13582527 YYTDBPXQJHNOKZ-UHFFFAOYSA-N 419.479 4.334 30 1 HIEF CC(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 13781919 WQRLJNLBZCBCAP-YFWFPQJLSA-N 414.542 4.082 30 1 HIEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)sc(-c2ccccc2)c1Br 26287845 IAJMRTPMVUMBLM-UHFFFAOYSA-N 408.281 4.114 30 1 HIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc3ccccc3c2)cc1 71330419 JHHKFVMPLCXAKA-AOMKIAJQSA-N 401.462 4.107 30 1 HIEF C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2ccc(-n3cncn3)cc2)CC(C)(C)C1 72102031 ASCSQEMAHOEQLP-DLBZAZTESA-N 420.517 4.395 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793129 QIKZBEGEYSCIIF-CFMSYZGJSA-N 418.310 4.427 30 1 HIEF COC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587807419 CISRARWATXXVDJ-GIPWTMENSA-N 402.263 4.093 30 1 HIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(NC(C)=O)c1 587882781 MCCSBWDQCUYDPF-UHFFFAOYSA-N 403.309 4.225 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(F)c1C(=O)O 587894357 GKZVOUDTQFKFBC-UHFFFAOYSA-N 414.647 4.195 30 1 HIEF CCCCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21 43119820 QIPLZUFPICHUCV-WNAAXNPUSA-N 420.513 4.140 30 1 HIEF O=C(/C=C/c1c2ccccc2cc2ccccc12)N[C@@H](Cc1ccccc1)C(=O)NO 95556153 APNJLKCHASWVFO-ZXYASIKESA-N 410.473 4.239 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)/C=C\[C@@]1(O)C[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 195279942 XHYWPKBCOYBKDD-TWSWEPQASA-N 420.546 4.271 30 1 HIEF C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@H]4[C@]5(CCC[C@@]4(C)C(=O)O)O[C@]25CC[C@@H]1C3 525915255 PXIPKTGYZHWPMS-WTRXLSIHSA-N 402.531 4.493 30 1 HIEF biogenic CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586936085 HACPQVDGJFUZRO-INIZCTEOSA-N 423.325 4.417 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2csnn2)cc1 587899175 VKURGFPVTWTVNZ-UHFFFAOYSA-N 402.306 4.222 30 1 HIEF COc1ccc(OC)c([C@]2(CC#N)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962693528 COCGGMJVEARJSI-HJPURHCSSA-N 412.530 4.364 30 1 HIEF O=C(Nc1cccc(C#Cc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1 1772612713 RFSNVVNGMLVHOH-UHFFFAOYSA-N 406.367 4.400 30 1 HIEF CCCCCCCCCC=CCCCCCCC[C@H](O)[C@H](O)[C@H](O)C#CC#CCO 2356639265 JTSCWXAFGDUCRK-NXCFDTQHSA-N 420.634 4.496 30 1 HIEF CC(C)(C)c1ccc(C#C[C@@H]2C=C[C@H](O)[C@@H](COC(=O)Nc3ccccc3)O2)cc1 199742127 KKKSSYPMPARPCK-XPWALMASSA-N 405.494 4.269 30 3 HIEF O=c1ccccn1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21 26735613 QGLZVQBCJNWVOJ-UHFFFAOYSA-N 407.285 4.462 30 1 HIEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NCc1ccccc1 27430791 WYDJZBVFPQAYBU-DULFJFJWSA-N 406.570 4.218 30 1 HIEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c(=O)oc12 95561871 ADCUEIMTHWIRPV-CMDGGOBGSA-N 416.428 4.173 30 1 HIEF CC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H](/C=C(\C)CCC(=O)C(C)C)C1 95587866 ADVQUGFWSPNWGG-MMHRJDEDSA-N 414.542 4.222 30 1 HIEF Cc1cnc(Cl)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc12 587087575 RROFAYGULRVHPN-UHFFFAOYSA-N 411.636 4.002 30 1 HIEF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(Br)=CC1=O 587678488 CVSUDXHVEWTXJC-XXFAHNHDSA-N 415.100 4.126 30 1 HIEF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(Br)=CC1=O 587680360 IOWOKWJRJSRWIB-FVMDXXJSSA-N 415.100 4.126 30 1 HIEF CCNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587880923 GVDUCVNEQZGECA-UHFFFAOYSA-N 406.269 4.044 30 1 HIEF O=NCc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2o1 587888421 KWMUEBIGRRQGQZ-UHFFFAOYSA-N 402.237 4.111 30 1 HIEF O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4cccc(F)c4)n3)cc2)c1 1857586276 CQUJBMQDFGBVJV-UHFFFAOYSA-N 405.385 4.241 30 1 HIEF CCCCC#C/C=C1\Cn2c(c(I)c3ccccc32)C(=O)O1 1911571339 JZVVZNYTDAOFBY-UKTHLTGXSA-N 405.235 4.494 30 1 HIEF O=C(NCCCCCC/N=C/c1cc(Br)ccc1O)c1ccccc1O 45351586 BPFJWOCMZJYGCX-HYARGMPZSA-N 419.319 4.270 30 1 HIEF CCn1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1 587344704 XYAJJEBLKFJCCJ-JTHBVZDNSA-N 405.429 4.224 30 1 HIEF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(Br)=CC1=O 587680362 IOWOKWJRJSRWIB-JDNHERCYSA-N 415.100 4.126 30 1 HIEF CCOC(=O)c1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893543 WUDFAMPUJBKLEH-UHFFFAOYSA-N 408.256 4.020 30 1 HIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1NC(=O)[C@](C)(OC)NC1=O 2356729330 XXJNZGPUCVMTGE-VWLOTQADSA-N 421.541 4.090 30 1 HIEF CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2[C@H](c2ccc(C#N)cc2)C1 28893130 ZOTDNNWAQBXDPK-VWLOTQADSA-N 407.533 4.338 30 1 HIEF N#Cc1ccc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N2CCCC2)cc1 82158586 RLLIKXRAAJURIJ-UHFFFAOYSA-N 415.472 4.045 30 1 HIEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95897997 DWFLGULYSFVFLO-TZRRMPRUSA-N 417.484 4.252 30 1 HIEF CC(C)c1ccc(S(=O)(=O)Nc2ccc3snc(/N=C/N(C)C)c3c2)cc1 102974418 OKBBMENKGXAAFX-UDWIEESQSA-N 402.545 4.442 30 1 HIEF Cc1nc(O)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336890 KUVKELDVZNEDII-NZQKXSOJSA-N 404.397 4.086 30 1 HIEF COC1=CC(=O)[C@@]2(C=C1C(C)(C)C)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810604 LFVLPLWCWLGIRS-YBTHPKLGSA-N 408.311 4.403 30 1 HIEF C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3OC(C)=O 2356337112 VVIUOIJWOANYOG-LBYRQTAISA-N 402.531 4.239 30 1 HIEF C=C[C@@]1(C)CC[C@]2(O)[C@H](CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)CC(=O)OC)C1 5812140 XDJJITKEIQBIQA-SYSGCYCXSA-N 406.563 4.423 30 1 HIEF Cn1cc(C(=O)Nc2ccc(C#N)cc2)c(OCc2cccc(C(F)(F)F)c2)n1 103279283 MKIDEYAVBFZIMS-UHFFFAOYSA-N 400.360 4.142 30 1 HIEF C=C[C@H](O)CC(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@H]1C 238769110 ILTUMCBJXJHDGN-RLAMSQCZSA-N 416.514 4.206 30 1 HIEF N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1C#N 587026576 LPXMRWADVDPHTH-NQERJWCQSA-N 415.522 4.443 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)Oc2ccc(Cl)cc2)N1 587700210 SEGNAOATXKGEOJ-AQQIJUCISA-N 412.686 4.463 30 1 HIEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn([C@H](C)C(=O)O)c1C1CC1 587914544 IYHKJXFOUSTVSV-SNVBAGLBSA-N 412.795 4.487 30 1 HIEF COC(=O)c1sc(C#Cc2cc(Cl)ccc2OC)c(Br)c1O 587919258 WOPFLDAOMLNLLR-UHFFFAOYSA-N 401.665 4.065 30 1 HIEF Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)COc2ccccc2)c1C#N 4087333 XSZJGYHNAPDKIE-UHFFFAOYSA-N 406.463 4.265 30 1 HIEF C=CCC[C@@H](O)Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12 26492356 XVDYSUGBMWPQTG-GOSISDBHSA-N 421.493 4.314 30 1 HIEF O=C1C(=O)c2ccccc2C(O)=C1CCCOC(=O)c1ccc2ccccc2c1O 28385567 LFCZAUAXNVYWLQ-UHFFFAOYSA-N 402.402 4.217 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc3c(c2)OCO3)N1 587735979 XSZNIECYMLNDNG-WYRIXSBYSA-N 403.251 4.008 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C1CCNCC1 587879008 FWQZSVZQGQXZDU-UHFFFAOYSA-N 401.337 4.171 30 1 HIEF CCOC(=O)/C=C/c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879658 YUDHXESSYKMCFD-ZRDIBKRKSA-N 416.304 4.280 30 1 HIEF COCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C 587880907 GPMDBZQITMDJKL-UHFFFAOYSA-N 406.309 4.037 30 1 HIEF COc1cc2[nH]c(-c3cn4c(n3)[C@@H](c3cccc(F)c3C)OCC4)cc2cc1C#N 1857546199 SMQMNPILFMTTHX-JOCHJYFZSA-N 402.429 4.479 30 1 HIEF CC(C)(C)c1ccc(C#C[C@@H]2C=C[C@H]3OC(=O)CC/C=C/CCC(=O)OC[C@H]3O2)cc1 199720986 RUKAUCUDQJGZNZ-GREPPCMTSA-N 422.521 4.244 30 3 HIEF CC(C)(C)OC(=O)N1CCC(n2ncc3c(Oc4ccccc4C#N)ncnc32)CC1 103259075 PCBNIGCIDNEYDR-UHFFFAOYSA-N 420.473 4.062 30 1 HIEF COc1cc(-n2ccc3cc(C#N)ccc32)cc2c1OCCN(Cc1cccnc1)C2 473131894 PVJVUOHOMWMCST-UHFFFAOYSA-N 410.477 4.300 30 1 HIEF N#Cc1cc(F)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587555984 IHKHTUGDOVDCFB-GHTZIAJQSA-N 406.325 4.014 30 1 HIEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587795516 XXYRNXQZKJILBU-CFMSYZGJSA-N 418.310 4.427 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cnc1F 587891838 PUUKMDBHSXSWQA-UHFFFAOYSA-N 405.178 4.257 30 1 HIEF N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21 1911571514 ICICKCXBBVMONE-UHFFFAOYSA-N 405.889 4.493 30 1 HIEF CC(=CCC1=C(O)C(=O)C=C(NCC(=O)O)C1=O)CC[C@]1(C)CCC=C(C)[C@@H]1C 2356655192 ZSZJXLIMGWEGIK-HJPURHCSSA-N 401.503 4.008 30 1 HIEF Nc1ccc2c(c1)C/C(=C\c1cc(Br)c(O)c(Br)c1)C2=O 26509058 DFOPHYSZHMXEGI-XCVCLJGOSA-N 409.077 4.322 30 1 HIEF COC(=O)C[C@H](c1cccc(C#N)c1)[C@@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 34986299 AQYXCHXDURJJSL-GGAORHGYSA-N 407.514 4.029 30 1 HIEF COc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(N)c2C#N)c(OC)c1OC 72175526 SRTKIMVZURWVPX-UHFFFAOYSA-N 400.438 4.377 30 1 HIEF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC#N 587731067 HHXUYGNZYHTABE-NSPYISDASA-N 405.267 4.123 30 1 HIEF CC1(C)Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587884439 KUEUZZZBPVHXFG-UHFFFAOYSA-N 400.305 4.469 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(=O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@H]2O[C@]12C 2356447467 TZLAKQNUAICCGL-ROSYBNGASA-N 400.559 4.240 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C)[C@@H](C)C1=O 2356641671 YHFPMZZFCMHQCT-XAPVIXHLSA-N 406.563 4.467 30 1 HIEF C[C@@H](CCc1ccco1)N(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12 82053920 RBCTULBZWUFMDN-OBUIYBPESA-N 401.547 4.058 30 1 HIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C=C1/[C@H](O)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 169310134 ROPFPQOXIPMNES-AVJBJLDUSA-N 420.546 4.271 30 1 HIEF COc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143950 NWRVVDPUJVCVRI-UHFFFAOYSA-N 412.380 4.486 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc3c(c2)OCO3)N1 587735973 XSZNIECYMLNDNG-JEOXALJRSA-N 403.251 4.008 30 1 HIEF C#Cc1cccc(NC(=S)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1 587869461 KIRGSUPYLNIGJD-UHFFFAOYSA-N 402.401 4.199 30 1 HIEF CC1(C)CC(=O)Nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884921 VIYBLBPLZPYQAY-UHFFFAOYSA-N 415.320 4.324 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(F)cc1Br 587896136 OCYSAXQHTDAFAY-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF NC(=O)CCC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 6579549 LDEFFHUXZORCKX-QHCPKHFHSA-N 411.523 4.230 30 1 HIEF CC1(C)C[C@@H](N/C(=N/C#N)Nc2cccc(C#N)c2)c2cc(Br)ccc2O1 45347646 PSITTWGSZAJTMI-QGZVFWFLSA-N 424.302 4.462 30 1 HIEF CN1CCC(Nc2nc(N/N=C/c3ccc(F)cc3Cl)nc3ccccc23)CC1 84713510 XSGJFJNXDDFDFK-ZMOGYAJESA-N 412.900 4.374 30 1 HIEF COc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1 95871825 LZTDYGUCOACSSU-RBZQAINGSA-N 404.510 4.121 30 1 HIEF Cc1nn(C)c(C)c1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345184 YQVXUSMYRRDOQW-FYYLOGMGSA-N 405.429 4.050 30 1 HIEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@@H]1CCN(C(=O)OC(C)(C)C)C1)CC2=O 587479628 UNYJWYYVQSAULM-CMJOXMDJSA-N 414.502 4.219 30 1 HIEF Cc1nc(S)c(C#N)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615565 YOLIZKDQJOARSK-GCJKJVERSA-N 404.447 4.133 30 1 HIEF [N-]=[N+]=NC[C@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882016 JOHYNNSXDGLHDA-SFHVURJKSA-N 403.269 4.048 30 1 HIEF CCO[C@@H](COC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884102 FURHFFMQKXFKEI-NRFANRHFSA-N 420.336 4.428 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cc(/C=C\C(=O)O)ccc2OC)c1 587909126 KAMPGSQSZQORQF-YHYXMXQVSA-N 422.868 4.100 30 1 HIEF O=C(/C=C/c1ccc(O)cc1O)c1cccc(C(=O)/C=C/c2ccc(O)cc2O)c1 1772613242 NGAYOHCVAASQND-JMQWPVDRSA-N 402.402 4.301 30 1 HIEF N#Cc1ccc2cc3c(O)nc(=O)nc-3n(-c3ccc(OCc4ccccc4)cc3)c2c1 1857563725 FGXVXIIWZSHBMQ-UHFFFAOYSA-N 420.428 4.042 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC[C@@H]2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@H](C)[C@@]1(O)C2=O 2356409164 AYOLWPDKLHMJJC-QXPPVCOKSA-N 414.542 4.055 30 1 HIEF Cc1cc(=O)n2c3ccccc3n(C[C@H](O)Nc3ccc(C(C)(C)C)cc3)c2c1C#N 66252262 WTUWXVBILOJZCT-QFIPXVFZSA-N 414.509 4.162 30 1 HIEF Cc1cccc(C)c1Nc1ccc(C(=O)NCCCCCCC(=O)NO)c(F)c1 72315903 FMSIYNSPIRUBPS-UHFFFAOYSA-N 401.482 4.372 30 1 HIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2cccc(OC)c12 101659040 VOEVKDYTVDOQCK-GRSHGNNSSA-N 415.392 4.164 30 1 HIEF C[C@@]1(COC(=O)CCCCCCCCC(=O)OC[C@]2(C)CC=CC2=O)CC=CC1=O 169314954 CEGGNXCHPLNMOW-ZEQRLZLVSA-N 418.530 4.264 30 1 HIEF CCCCC#C[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 169360314 KDVYPFHVMGVZMR-ASIZETSESA-N 412.570 4.466 30 1 HIEF C=C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 299847042 QYEQGIZPYPHJMQ-RCVRLOBCSA-N 400.559 4.161 30 1 HIEF COC(=O)c1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1OC 586911272 XDVCUSJULLJUJU-QFIPXVFZSA-N 414.502 4.008 30 1 HIEF N#Cc1ccc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587583340 RXMJQPHRIQQWBX-JOCHJYFZSA-N 412.445 4.265 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)C(F)(F)F 587892196 BENXVPMCQPODHU-UHFFFAOYSA-N 414.210 4.449 30 1 HIEF CSc1sc(C#N)c2c1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894128 HOFNYTDMBLKINI-YCRPNKLZSA-N 416.543 4.296 30 1 HIEF C[C@]1(c2ccc(CC#N)s2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963173541 LQMODTYTXOETSI-SJKOYZFVSA-N 414.836 4.349 30 1 HIEF N#C[C@H](c1cccs1)[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186732 LDWXQUWWFYTDMR-XDMRBOTDSA-N 400.809 4.368 30 1 HIEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(F)c3)C(=O)CCC2)cc1F 13587323 HKZDLDNPWRHYER-UHFFFAOYSA-N 423.463 4.487 30 1 HIEF COc1cc(C#N)cc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@H]3CC(=O)O)no2)c1 84671355 FKMQNIPJZDHNPS-AWEZNQCLSA-N 414.421 4.201 30 1 HIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 103173882 BHWHIBUOEZZTCR-PGRDOPGGSA-N 410.466 4.032 30 1 HIEF C#Cc1cc(Oc2cnc(NC(=O)c3ccccc3)nc2N)c(C(C)C)cc1OC 202440689 DIAGQXLJTXAEFE-UHFFFAOYSA-N 402.454 4.217 30 1 HIEF COc1c(Cl)cc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877263 BEVUMIKZWZBFGK-UHFFFAOYSA-N 410.684 4.178 30 1 HIEF CC(C)Oc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880079 PNCNGIAQBLLMFT-UHFFFAOYSA-N 421.280 4.399 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(NC(=O)OC(C)(C)C)COC2)c1 587904486 NTXPTRBFONSMBH-UHFFFAOYSA-N 413.901 4.499 30 1 HIEF CCCCCCCCCCCCCC(=O)NC[C@@H]1C[N+](C)(C)C[C@H](CC(=O)O)O1 43334997 QUNFMKOUBKXILS-LEWJYISDSA-O 413.623 4.122 30 1 HIEF N#Cc1ccc(COc2ccccc2-c2ccn([C@H]3CCCC[C@@H]3O)c(=O)c2)cc1 653705286 DYARTNWGPWAANJ-GOTSBHOMSA-N 400.478 4.442 30 1 HIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(N2CCOCC2)nc1 963189638 CXPQMOBCXDEUSO-AOYPEHQESA-N 410.521 4.131 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@H]1C(=O)C=C(C)CC[C@@H]1C=C(C)C(=O)O1 2356346915 DLNKPVUPXOYXQF-WLDUAMHGSA-N 416.558 4.348 30 1 HIEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(F)c(NS(C)(=O)=O)c2)cc1 13587935 JRSUTLIISTVDCT-UHFFFAOYSA-N 423.579 4.070 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3Cc4ccccc4C3)cc2)cc1 113410653 QDZJCRPCBQNLCC-HXUWFJFHSA-N 422.528 4.310 30 1 HIEF CCOc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCC 587878126 OFFTYTDMDOQTCB-UHFFFAOYSA-N 421.324 4.083 30 1 HIEF COc1cc(/C=C/C(=O)/C=C/c2cc3c(cc2Br)OCO3)ccc1O 653792877 BBJBGCMUOUCFSW-YBSXJGAUSA-N 403.228 4.188 30 1 HIEF CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(-c2nn[nH]n2)c1 1772626336 TYPJSHHMDMXQCS-UHFFFAOYSA-N 418.497 4.267 30 1 HIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C 1857621899 NWFOHSCPTMLQIH-MRUFQTNVSA-N 407.348 4.420 30 1 HIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820965 HSEDXBCEZQLCGZ-DOKBDBQISA-N 404.547 4.348 30 1 HIEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 72103438 NCVNFPKZXRANQE-DEOSSOPVSA-N 414.484 4.076 30 1 HIEF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1 95898011 UTFLRKJNSLARKH-WMTXJRDZSA-N 404.510 4.121 30 1 HIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4COC(=O)C4)[C@]3(C)CC[C@H]21 255211327 FXSJHUUWDXXTPT-UIYBYTIHSA-N 412.570 4.471 30 1 HIEF CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587881097 NFNWQNAKVLIELO-UHFFFAOYSA-N 404.293 4.305 30 1 HIEF C[C@@]12CCC=C(CO)CC[C@@H]3/C(=C\c4ccccc4Br)C(=O)O[C@@H]3[C@@H]1O2 1857555625 RICGTQZXEOPSQP-YZEGIPLPSA-N 419.315 4.024 30 1 HIEF COc1cc(/C=C2\CCCc3c(ccc(OC)c3[N+](=O)[O-])C2=O)cc(OC)c1OC 1857617827 VQGKNQWZQAKYON-GXDHUFHOSA-N 413.426 4.232 30 1 HIEF C=CC[C@@]12C[C@H](OC)C(=O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2OC(=C)C 2356338127 NSIIXMNLFMUKHP-ZPMBMAOVSA-N 414.498 4.003 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC=C2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@H](C)[C@]1(O)C2=O 2356561324 YSELIEXBEOSFJS-AXOBSGGDSA-N 412.526 4.180 30 1 HIEF CCc1cccc(/N=C(\O)CCNS(=O)(=O)c2ccc(Br)s2)c1 34864843 MZLJNKYCKJJPJU-UHFFFAOYSA-N 417.350 4.030 30 1 HIEF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)[C@H]2c2ccccc2)cc1 138053725 UWDGROJDEXNLBM-LJQANCHMSA-N 407.466 4.379 30 1 HIEF CC/C(=N\O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1 473227477 MPZVBZOUJBIZJW-HEHNFIMWSA-N 404.488 4.027 30 1 HIEF Cc1ccc(-n2cnnc2SCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1Cl 586968935 YWNKMTZTVVGOOU-UHFFFAOYSA-N 416.297 4.318 30 1 HIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587790609 ITEYROBOWKCWTG-SBKAZYGRSA-N 418.310 4.427 30 1 HIEF CC(=O)Cc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879738 HFDSLJGJVAZPTP-UHFFFAOYSA-N 408.712 4.489 30 1 HIEF Cc1cc(OCc2c(-c3cccnc3)c(OC3CCCC3)nn2C)ccc1C#CCO 621478366 PQLONDFYCPIMNM-UHFFFAOYSA-N 417.509 4.035 30 1 HIEF C[C@](O)(COC(=O)c1ccc(F)cc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801503 PHESWUZZQVAUSX-IBGZPJMESA-N 406.335 4.262 30 1 HIEF CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2Cl)c(Cl)c1)C(=O)NCC#N 82065656 AWROXBNSQJBJAV-SFHVURJKSA-N 404.297 4.055 30 1 HIEF CCNS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(F)(F)F)c1 587913948 PQMKATNRXGRCDQ-UHFFFAOYSA-N 417.836 4.065 30 1 HIEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3ccccn3)cc(C#N)c21 71341392 BZVAZEJTOXNUDM-DEOSSOPVSA-N 419.481 4.365 30 1 HIEF C[C@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1cccc2ccccc12 82065358 WMHMFUHKCVYKDN-WZONZLPQSA-N 415.493 4.268 30 1 HIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1[nH]c(C)c(C(=O)OCC)c1C)CC2=O 587482634 JVOSZDYIUXDZFD-HSZRJFAPSA-N 410.470 4.241 30 1 HIEF COc1cc(OC)cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587731016 HFDDZDNBVQVCSF-YUNKPMOVSA-N 419.294 4.297 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)c(Br)c1 587896864 ZUHULPPCRYNNBC-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c2c1 1857617148 JGIPHTRWXCTQHW-KBKYJPHKSA-N 418.328 4.482 30 1 HIEF COC1=CC(=CC(C(=O)c2cccs2)=C2Nc3ccccc3N2)C=C(OC)C1=O 100453071 NHSCNZWOTAPYPR-UHFFFAOYSA-N 406.463 4.250 30 3 HIEF COC(=O)c1ccccc1C1CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1 28357424 VDZJSXVUEQLOKF-UHFFFAOYSA-N 420.513 4.415 30 1 HIEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OC2CCC2)c1 43443235 HXWVSWQBIUEISM-LJQANCHMSA-N 413.451 4.245 30 1 HIEF CC(C)C=C[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 2356445374 ACZCILMNXPHLSP-OBHIOLMRSA-N 418.618 4.287 30 1 HIEF COC(=O)[C@@H]1CCCC[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1 28347341 JMJNMHIWCLYGCL-WOJBJXKFSA-N 420.513 4.301 30 1 HIEF N#Cc1nc(NCc2ccc(-c3cccc(Cl)c3)cc2)c2ncn(CCCO)c2n1 40430837 XVDFZQSDJGDASX-UHFFFAOYSA-N 418.888 4.013 30 1 HIEF CC(=O)O[C@@]1(C)CC[C@@H](C(C)C)[C@H]2[C@@H]3O[C@H](C=C(C)C(=O)CC[C@@]3(C)OC(C)=O)[C@@H]21 2356500098 NOLWVVAWLQNHLJ-HQBZUGCKSA-N 420.546 4.005 30 1 HIEF CC(=O)c1cc(C#Cc2cccc(NC(=O)c3ccsc3)c2)sc1NC(N)=O 72119853 UAPQRNCGLGJDLP-UHFFFAOYSA-N 409.492 4.155 30 1 HIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 82230822 RGEAXXYTQNLHHS-JZASGBBISA-N 403.500 4.073 30 1 HIEF COc1ccc(OC)c(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1 299821504 JNTWXCUFPIFIOL-HAHDFKILSA-N 409.482 4.185 30 1 HIEF COC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587811515 NQHMHCLXPQYLKS-GIPWTMENSA-N 402.263 4.093 30 1 HIEF COc1ncc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891420 CYXOTNFCWHXXNY-UHFFFAOYSA-N 417.214 4.126 30 1 HIEF COc1ccc(Cl)cc1C#Cc1nc(N)c(Br)cc1Br 587910835 VDKOLTHUPYANPR-UHFFFAOYSA-N 416.500 4.251 30 1 HIEF O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N\OCc1ccc(Cl)cc1Cl 13133111 MOVLVBZQGVQSQG-YYWNCYELSA-N 417.292 4.211 30 1 HIEF C=C(C)c1nc(-c2nc(/C=C/[C@H](O)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)cs1 13916029 STHVLFLKSIMKHT-DLZOOJRJSA-N 406.529 4.013 30 1 HIEF CCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)OCC)CC3)cc1 27327792 WNWOPOWXECMXOU-QGZVFWFLSA-N 421.541 4.112 30 1 HIEF NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(OCc2ccccc2)cc1 29039629 QYYPPSZSWJFLHR-UHFFFAOYSA-N 424.504 4.201 30 1 HIEF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cc[n+](CC(=O)O)cc3CC[C@@H]12 38629248 BNRAADDMBWUNTC-XPVPTZRYSA-O 414.566 4.048 30 1 HIEF CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)C4=C(CO)[C@H](O)C[C@@H]23)O1 238730769 LFYREHKMIHWZQF-WOFJSCSBSA-N 400.559 4.122 30 1 HIEF COC(=O)Cc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878759 SPQGIFKQNLASQE-UHFFFAOYSA-N 424.711 4.073 30 1 HIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccc(F)c1)=CCC[C@@]1(C)O[C@@H]21 1857574178 JUTSTSXPNZBMHJ-NJUMRRETSA-N 412.457 4.138 30 1 HIEF CC(=O)CC1=C(C)C=C2C[C@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@@H]1O[C@@]1(C)C=CC(=O)O 2356529551 JXLMEPREHWJPBB-POWPZVFESA-N 412.526 4.444 30 1 HIEF O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccc3ncccc3c2)cc1 13587710 SAHHDJPYSWCBQK-SFTDATJTSA-N 419.481 4.064 30 1 HIEF NCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 95566029 HHOLHXMMOICOLX-UHFFFAOYSA-N 400.478 4.010 30 1 HIEF Cc1cccc(C[n+]2cccc([C@H]3c4c(c5ccccc5oc4=O)OC(=N)[C@@H]3C#N)c2)c1 169730368 VJXOVFBXIHDTLB-IFMALSPDSA-N 422.464 4.079 30 1 HIEF O=C(O)C/C=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881969 HUGPWXIELGDNEW-QHHAFSJGSA-N 402.277 4.192 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(F)F)nc(NN)n2)cc1 587914534 INTWWLAVPLPKTD-UHFFFAOYSA-N 400.816 4.429 30 1 HIEF C=CCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(C)CC=C)[C@H](O)[C@H]1[C@@H]2C 3840488 FBPHTZQNYHKOSL-CMBVVXLVSA-N 417.619 4.075 30 1 HIEF biogenic CC[C@@H](C)/N=C(\O)C/N=C(\O)c1cn(-c2ccccc2OC)c(=O)c2ccccc12 4556067 YVPLZFJIACRWOR-OAHLLOKOSA-N 407.470 4.059 30 1 HIEF O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(\O)c2ccc(Cl)cc2Cl)c1 28462713 FXSUCTBBLQLSGQ-UHFFFAOYSA-N 409.634 4.249 30 1 HIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(CO)cc(O)c1OS(=O)(=O)O 28638897 ARPGKQOQOJVVIJ-SFPRVHAESA-N 424.559 4.407 30 1 HIEF biogenic N#Cc1ncc2cc(Cc3ccc(N4CCOCC4)cc3)n(C3CCCCC3)c2n1 28958172 QHLNLSSQVYMDRJ-UHFFFAOYSA-N 401.514 4.236 30 1 HIEF C=C(C)CNC(=S)n1nc(-c2ccc(OCC)c(OCC)c2)c2ccccc2c1=O 587670468 KRJLSYFPBCGYQW-UHFFFAOYSA-N 423.538 4.160 30 1 HIEF C#CCOc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587793286 NFVYNLGFZRHWPK-HXPMCKFVSA-N 404.279 4.232 30 1 HIEF COC(C)(OC)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880116 RERGFLFVUNMFRB-UHFFFAOYSA-N 406.309 4.169 30 1 HIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccnc3)n2)cc1 1857543187 YKMGEWRFGBIAAP-UHFFFAOYSA-N 407.518 4.286 30 1 HIEF COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c(OC)c(C(=O)OC)c1 6733341 JZDMMDXEJWYZDI-KEBDBYFISA-N 407.466 4.437 30 1 HIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H]([C@@H]2C[C@H](O)C=CO2)C1 85544838 BAUZZPLVKFJRAA-YQHYBWOCSA-N 413.602 4.227 30 1 HIEF biogenic,in-vitro CCOC(=O)CC[C@@]1(c2cccc(C#N)c2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962619546 DMEGNOWDGTUHRZ-CRICUBBOSA-N 422.525 4.039 30 1 HIEF CC(C)=C[C@@H]1O[C@](C)(CC[C@@H]2OC(=O)C=C2C)C2=C1[C@H](C)[C@@H]1CC[C@@H](C)[C@]1(O)C2=O 2356409166 AYOLWPDKLHMJJC-YRZNEMJDSA-N 414.542 4.055 30 1 HIEF CC[C@H](/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 27214716 BYXAGCCQDSIWHH-NXLSNLKVSA-N 406.611 4.139 30 1 HIEF Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1ccc(NC(=O)c4ccccc4)cc1)C3=CC2=O 27710038 BBAIMCJCOYNCGR-HFJWLAOPSA-N 423.472 4.069 30 1 HIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C(C)=O)c(OC)c2)ccc1C(C)=O 40918358 MRTGAHVLTQFFKG-NXZHAISVSA-N 420.461 4.364 30 1 HIEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(C)cc4)cc3)c(=O)oc12 95558481 MTEXIDFMXDWASY-ZHACJKMWSA-N 412.465 4.342 30 1 HIEF CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2c(Cl)cccc2C1 103206331 AOVSTZGQBDXVRQ-ASFQDVQESA-N 412.873 4.396 30 1 HIEF CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(C(C)(C)O)nn3)c2)cc1 299827314 XNXXEBDSQKFVLF-NTCAYCPXSA-N 404.514 4.237 30 1 HIEF C/C(CCc1ccc(OCc2ccc(Br)cc2)cc1)=N\NC(N)=S 299871118 XUJOGRJJXHORCE-FYJGNVAPSA-N 406.349 4.170 30 1 HIEF CCOC(=O)Cc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910189 NCQIZNRFIWSTGC-XMMPIXPASA-N 412.530 4.318 30 1 HIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)Oc2ccc(Cl)cc2)N1 587700212 SEGNAOATXKGEOJ-YZOQQBSESA-N 412.686 4.463 30 1 HIEF COc1ccc([C@]2([C@H](F)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587722999 UPGNVLAAAFJRAU-ZBJVWZGCSA-N 407.258 4.236 30 1 HIEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCCC1 587880977 IFASGIMVCOEUHX-UHFFFAOYSA-N 412.320 4.176 30 1 HIEF Nc1ccnc2c(Cl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886859 RQDIWFSVVKYDOD-UHFFFAOYSA-N 418.711 4.488 30 1 HIEF COc1cccc2cc3c(nc12)[C@@](C)(c1ccc(C#N)cc1Br)NCC3 963052720 GPFGKAPTYOUYIJ-OAQYLSRUSA-N 408.299 4.287 30 1 HIEF Oc1ccc(/C=N/c2ccc(-c3nnc(S)n3/N=C/c3ccc(O)cc3)cc2)cc1 1772609515 QAWZKBIYSBDSOL-RNIAWFEPSA-N 415.478 4.278 30 1 HIEF C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1 1772616706 HWSPBTHTURAQDM-LLVKDONJSA-N 413.421 4.126 30 1 HIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@@H]2[C@H]2O[C@]12C 2356705397 LRMWKBJDHOHUEZ-PRKLRVOVSA-N 402.575 4.032 30 1 HIEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 2356721951 UDHOXNJMTJQGIO-YJYMSZOUSA-N 416.470 4.207 30 1 HIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H](COC(C)=O)[C@@H]3COC(=O)[C@H]3OC(C)=O)[C@H]12 34285902 QFFIZAQCLHVQCV-DIGFTJECSA-N 420.546 4.069 30 1 HIEF CCOC(=O)Cc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910188 NCQIZNRFIWSTGC-DEOSSOPVSA-N 412.530 4.318 30 1 HIEF COc1cc2c3c(c1)O[C@](c1ccccc1C#N)(c1cccnc1Cl)[C@@H](C2)C3=O 587422349 TYABAYSZHLVUKM-FDDCHVKYSA-N 402.837 4.306 30 1 HIEF C#CCOc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595862 PDFJMQXNQANINE-YKSBVNFPSA-N 402.402 4.116 30 1 HIEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587881093 MSPBZWSFKBWHQH-UHFFFAOYSA-N 404.293 4.304 30 1 HIEF CCCOc1cc2oc(=O)c(C(=O)O)cc2cc1C#Cc1cc(Cl)ccc1OC 587907156 FUTPWXSHPHAAMF-UHFFFAOYSA-N 412.825 4.342 30 1 HIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 3806584 NXDONCXLPWAONO-KLYHJYOPSA-N 416.583 4.005 30 1 HIEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(I)nc2)cc1 71318069 OPLXTZIAYIRERS-YOYBCKCWSA-N 404.251 4.048 30 1 HIEF C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1 73198197 AJKXNAJTQXKDNY-UHFFFAOYSA-N 424.345 4.221 30 1 HIEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3cccnc3)cc2C#N)cc1Cl 473194464 IKVVJARNFJUSFU-UHFFFAOYSA-N 410.842 4.071 30 1 HIEF COc1ccc(C)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473200841 FMFZYDKCQWTZRI-UHFFFAOYSA-N 413.430 4.003 30 1 HIEF C[C@@H](N=O)[C@@H]1COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884522 OCIDBHCVSOQULR-ACJLOTCBSA-N 417.292 4.335 30 1 HIEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)F 587892150 LSRYPGQJUKIUJJ-UHFFFAOYSA-N 412.219 4.118 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cc(/C=C/C(=O)O)ccc2OC)c1 587909122 KAMPGSQSZQORQF-BJMVGYQFSA-N 422.868 4.100 30 1 HIEF C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@@H]1CCc1ccoc1 2356378191 ZHOWBEMYNKDACZ-JWGCJKGUSA-N 416.558 4.442 30 1 HIEF CC=C(C)[C@@H]1[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@H]2[C@H](CCC[C@H]2C)[C@H]2O[C@]12C 2356412474 QVIXMXLKXIWYKD-HOGKFOIJSA-N 415.574 4.286 30 1 HIEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(/C)C/C=C/C(C)(C)O)[C@@H](C)C1=O 138050214 LUSZELLFBWUVBI-GEBBYSNRSA-N 406.563 4.467 30 1 HIEF Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@]3(O)C[C@@]2(C)CC[C@H]2[C@H]3CC2(C)C)cc1 254127807 BSQVUDMFVHHRDL-OIPSRHGPSA-N 404.576 4.007 30 1 HIEF O=C1O/C(=C\c2ccc(O)cc2)C(c2ccc(O)cc2)=C1C(=O)c1ccc(O)cc1 473128637 DJIPKRMYTGNZFU-MOSHPQCFSA-N 400.386 4.038 30 1 HIEF N#Cc1cc(Cl)c2[nH]c(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1 587270707 ZCKSNOWKZSYWBS-UHFFFAOYSA-N 409.833 4.016 30 1 HIEF C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(=C/C[C@H]1OC(=O)C=C1CO)CO 96085822 XNMRMIQHFBZNQK-QONDXCIHSA-N 418.574 4.310 30 1 HIEF CCCc1ccc(-c2cn([C@@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934578 PNXZJFGYRYCZTQ-GOSISDBHSA-N 419.868 4.190 30 1 HIEF CN(C)c1ccc(/C=C2\COc3ccc(I)cc3C2=O)cc1 211545726 VCOZZZCGZMKASL-UKTHLTGXSA-N 405.235 4.016 30 1 HIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(C(F)(F)F)N1 587702669 FIAVIKFGOTUAGL-PWCHPLFNSA-N 422.138 4.402 30 1 HIEF COC(OC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894615 RFXJWMIIFQLUOT-UHFFFAOYSA-N 410.272 4.134 30 1 HIEF CC1(C)OB(c2cc([C@@]3(C)c4c(F)cccc4C[C@@H]4CCCN43)cs2)OC1(C)C 963111261 RVPGRSZKQSKZPJ-SBUREZEXSA-N 413.367 4.470 30 1 HIEF N#Cc1ccc(C(=O)NC[C@H](/C=C/c2ccccc2)OC(=O)c2ccc(C#N)cc2)cc1 1857750610 JGSLFTHKLWTYCB-RLMNYEENSA-N 421.456 4.099 30 1 HIEF CC(C)=C[C@H](O)C(=O)[C@H](C)[C@@H]1CC[C@H](C)[C@@H]1C(=O)C=C(C)CC[C@@H]1C=C(C)C(=O)O1 2356346913 DLNKPVUPXOYXQF-IKSZMOMXSA-N 416.558 4.348 30 1 HIEF C=C(Br)C(Br)(Br)C(F)(F)Br 64220170 FCKVQOWLAWHUTL-UHFFFAOYSA-N 407.672 4.369 30 1 HIEF biogenic COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@H](C3CCCC3)C2)ccc1C(=O)O 113797725 OHAGKIGZLGETKX-NRFANRHFSA-N 404.470 4.142 30 1 HIEF C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(/C)CC[C@H]12 169293285 DLHXLPYBWGMTLH-QDIJOGCQSA-N 416.514 4.361 30 1 HIEF C=C1[C@H](O)CC[C@@H]2[C@](CCc3ccoc3)(COC(C)=O)[C@H](C)[C@H](OC(C)=O)C[C@@]12C 238757096 HTXNZQUWCOFYPW-GAONAWHHSA-N 418.530 4.067 30 1 HIEF COc1cc([C@H](CC=C(C)C)OC(=O)C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299829734 LCJPUHSLGRFKIE-AOKHQPGUSA-N 416.474 4.227 30 1 HIEF COC1=CC(=O)[C@]2(C=C1C(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587814484 ZVTDXLJDZFMUHK-GIPWTMENSA-N 408.311 4.403 30 1 HIEF Cc1cc(=O)c(O)c([C@@H](O)c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)o1 1857653110 RMPOHDMPDXLAMU-IBGZPJMESA-N 400.352 4.154 30 1 HIEF O=C(/C=C\Cl)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40951870 VNDBFVRCUNHPOE-PLNGDYQASA-N 403.667 4.395 30 1 HIEF C[C@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1 40973573 ISXNBYFYHJAITP-IBGZPJMESA-N 420.520 4.202 30 1 HIEF CCCCCCCCCCCCCCCCSC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 43274028 QTJRUOTYSFDBGG-DXBBTUNJSA-N 403.673 4.255 30 1 HIEF N[C@H](CNc1nc(-c2ccncc2)nc2c(C#CCF)csc12)Cc1ccccc1 223689480 GYJFBFWRLMCVNS-IBGZPJMESA-N 417.513 4.056 30 1 HIEF C=CCNc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587849503 ADYWJZYXTRNUCT-YPMLDQLKSA-N 410.356 4.749 30 1 HIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1NC1CCCC1 587887252 HVYIEMUONOZRLA-UHFFFAOYSA-N 417.340 4.036 30 1 HIEF CC(C)(C)C(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889851 CKDGMMRNEHLDSL-UHFFFAOYSA-N 418.324 4.083 30 1 HIEF CN1C(=O)C[C@@H]2CN[C@](c3cccs3)([C@@H]3O[C@@H]3c3ccccc3)c3cccc1c32 963029348 RNKVSNXQTXVKTB-JUJUEEDWSA-N 402.519 4.185 30 1 HIEF CC1=C[C@@H]2CCC[C@H](C)[C@@H]2[C@H](C(O)=C2C(=O)[C@H](C(C)C)N(C)C2=O)[C@@H]1[C@@]1(C)O[C@@H]1C 2356722764 PEBQSWUQULBCGF-YPMQPCCJSA-N 415.574 4.286 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2cccnc2)nc1 587887517 QGZRLMAKLJWMPM-UHFFFAOYSA-N 412.276 4.286 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nnc(C(=O)O)c2C(F)(F)F)cc1 587914552 JFVWTWBGXZQDJM-UHFFFAOYSA-N 421.762 4.046 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(S(=O)(=O)NCc2ccco2)c1 587918227 HRWKNUMVEFERLZ-UHFFFAOYSA-N 415.898 4.128 30 1 HIEF COc1cc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccc1C#N 962953385 LFXXKZIIVJOFOA-HXUWFJFHSA-N 402.416 4.326 30 1 HIEF COc1cc2c(cc1OC)[C@H](C(C)(C)CCC#N)N(C(=O)c1ccccc1N)CC2 963137157 GJLJHTGTYCWUFJ-JOCHJYFZSA-N 407.514 4.356 30 1 HIEF O=c1c2cnn(-c3ccccc3)c2nc(N/N=C/c2ccc(F)cc2)n1-c1ccccc1 1772649889 DVWAZVOQNJBTRF-CVKSISIWSA-N 424.439 4.157 30 1 HIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(C)=O)C=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@H]12 2356510629 GBKNBSOFIBRPBO-ODAXIHTASA-N 416.514 4.361 30 1 HIEF CC(C)CCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O 2356789946 DXJZGXIOGGAYLX-NHCUHLMSSA-N 418.530 4.274 30 1 HIEF N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21 4238810 SPUVGOIJRPFARW-UHFFFAOYSA-N 402.845 4.164 30 1 HIEF Cc1nnc(CC/C=C(/c2cccc(C#N)c2)c2cc(C)c3on(C)c(=O)c3c2)o1 29129240 VRWKWRHSGYCFFP-UWVJOHFNSA-N 400.438 4.068 30 1 HIEF N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)NC1CCCCC1 95798448 VBWJVZDHMIPCPK-XPWALMASSA-N 407.489 4.187 30 1 HIEF N#Cc1nc(Cl)cc2nc(/C=C\c3cccc(I)c3)[nH]c12 587184138 OECGURMYVZSPJH-PLNGDYQASA-N 406.614 4.258 30 1 HIEF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CC#N 587731525 IHMWDGGYERLGEJ-FKIZINRSSA-N 403.295 4.461 30 1 HIEF CCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880930 GWVQIQBBELGEML-UHFFFAOYSA-N 406.269 4.044 30 1 HIEF CCOC(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882734 LHLSXZLGFGDUGS-UHFFFAOYSA-N 404.293 4.189 30 1 HIEF Cc1nnc2n1-c1ccc(-c3ccc(=N)[nH]c3)cc1[C@@H](Nc1ccc(C#N)cc1)CC2 1857556167 JYYLBPCIPZULEH-NRFANRHFSA-N 407.481 4.021 30 1 HIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CC[C@@H]4CCCC[C@@H]4C3)cc2)nc1C 1857573785 YYAYEEXXRGDAKH-AYLVGEDFSA-N 410.591 4.342 30 1 HIEF Cc1cc2nc3ccc(/C(O)=N/CCCCc4cccnc4)cn3c(=O)c2cc1C 29553999 WDGUBDMXGCFGIL-UHFFFAOYSA-N 400.482 4.187 30 1 HIEF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)cc(Br)c2[nH]1 586964279 WTUOPMBGSNTODO-LBPRGKRZSA-N 404.293 4.245 30 1 HIEF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C#N)cc2[nH]1 587141924 ZQIGEPUCCLRIGK-SFHVURJKSA-N 420.897 4.293 30 1 HIEF CC(=O)Oc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879895 JSROIFKZBSJTSR-UHFFFAOYSA-N 410.684 4.283 30 1 HIEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ccc(I)cc12 587917288 GDVGTCDKWIWPCJ-UHFFFAOYSA-N 408.626 4.229 30 1 HIEF CC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1C[C@@H]1CC2=CC(=O)C=CC2=C1O 1857538025 MSGCCJOTRQRVSD-LJQANCHMSA-O 406.889 4.318 30 1 HIEF CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12 102971095 LDVPRZMSUQDTOK-FYJGNVAPSA-N 410.524 4.472 30 1 HIEF CCC[C@H](C)CN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143624318 SCBZGKBGTYYBPQ-DVQDXYAYSA-N 400.567 4.409 30 1 HIEF C=CCc1cccc2nc(-c3cc(I)c(N)cc3OC)[nH]c12 587178569 FURJRESONYOMOX-UHFFFAOYSA-N 405.239 4.154 30 1 HIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(N2CCOCC2)nc1 963189619 CXPQMOBCXDEUSO-AHWVRZQESA-N 410.521 4.131 30 1 HIEF N#Cc1cccc(NC(=O)c2csc([C@@H](O)c3cccc(OC(F)(F)F)c3)n2)c1 205227743 GULBMMZGHUVTHL-INIZCTEOSA-N 419.384 4.247 30 3 HIEF CN(c1ccccc1)[C@@H]1c2ccccc2N/C(=N\CCCNCCCCN)C1(C)C 13678608 XVFOHFNGVCYGLB-HSZRJFAPSA-N 407.606 4.433 30 1 HIEF COc1ccc(-c2cnnc(N/N=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)n2)cc1 15953298 NXTACUHNJBVHTQ-UUYOSTAYSA-N 416.397 4.161 30 1 HIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@@H]3CC[C@@]21C 40786671 CARMDDQDNTZVRV-VUHVDNMGSA-N 416.583 4.005 30 1 HIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@H](N)C2)ccc2[nH]ccc12 45353821 KAJIDAUQCMSGGN-BFJGLSHQSA-N 400.530 4.313 30 1 HIEF N/C(=N\O)c1nc(CCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O 169310267 NKRXGDHVPLDPRJ-UHFFFAOYSA-N 419.529 4.134 30 1 HIEF COC(=O)c1sc2ncnc(Nc3ccc(C#N)cc3OC(CF)CF)c2c1C 169708377 OZKDWQPFVBUKNB-UHFFFAOYSA-N 418.425 4.088 30 1 HIEF C=C1CCC[C@]23OC4=C(C[C@@]2(C)[C@H](C)CC[C@@]13C)C(=O)O[C@]4(CC(=O)OC)OC 238752616 IFHCIGWAGHBGMM-CMOWNXEESA-N 404.503 4.045 30 1 HIEF C=C1CCC(=O)[C@]2(C)OC[C@H](C)[C@@H]3C[C@@H](C)[C@@H](OC(=O)CCC)[C@@H]4[C@H]3[C@H]2O[C@@H]4C1 238769354 ZVNPGFHUFODMEX-LOOMCHGMSA-N 404.547 4.088 30 1 HIEF C=CCn1c2ccccc2n2nc(C)c([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587435136 CDJHMOUGZQJXGG-CRICUBBOSA-N 413.477 4.455 30 1 HIEF N#Cc1c(N)sc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615968 AKFKMFZOLXHPBH-VGSWGCGISA-N 404.447 4.101 30 1 HIEF COC(=O)c1cc(C)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877333 FLJZBNWAMPCKMN-UHFFFAOYSA-N 424.711 4.452 30 1 HIEF CC(=O)OCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O 13432880 RENHHCMPSDDNOZ-CBDFSSCJSA-N 402.531 4.366 30 1 HIEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccc(F)cc3)C(=O)CCC2)cc1F 13587324 UEDPFDBWNZFYBB-UHFFFAOYSA-N 423.463 4.487 30 1 HIEF COC1=CC(=O)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587806433 AUZFBJVFAAXZEF-GIPWTMENSA-N 402.263 4.093 30 1 HIEF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2c(O)cccc2C1=O 587834019 QGEKKBSTXQQZDS-PRWKNARSSA-N 402.263 4.214 30 1 HIEF CCOC(=O)/C=C\c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882435 ZONSPDWTNJDRTJ-FLIBITNWSA-N 416.304 4.280 30 1 HIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCOCC2)c2ccccc12 587910004 GXWPAFALDWFGSG-UHFFFAOYSA-N 405.881 4.374 30 1 HIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(N2CCOCC2)nc1 963189640 CXPQMOBCXDEUSO-AZGAKELHSA-N 410.521 4.131 30 1 HIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5cc(S(C)(=O)=O)oc5C[C@]4(C)[C@H]3CC[C@@]21C 29405798 CARMDDQDNTZVRV-HROMYWEYSA-N 416.583 4.005 30 1 HIEF COC(=O)C[C@@H](c1ccccc1C#N)[C@H](C(=O)N(C(C)C)C(C)C)c1cccnc1 36159778 JCKHPWKWRZEALF-JTHBVZDNSA-N 407.514 4.029 30 1 HIEF CC[C@H](C)Nc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc(C#N)cc2)n1 82158800 ZATISBFQRJGCFJ-INIZCTEOSA-N 417.488 4.337 30 1 HIEF Cc1ccc(/C(=C\c2ccccc2)C(=O)N2CCc3ccc(C(=O)NO)cc3C2)cc1 95575479 HEBMTZJNGIVWLO-BUVRLJJBSA-N 412.489 4.240 30 1 HIEF CCS(=O)(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586908546 CBRGYSYCEGJYGO-JOCHJYFZSA-N 418.559 4.006 30 1 HIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#CC(C)(C)O)cc2)N1 587826819 MFCOPCXDVKUMRL-XCLFUZPHSA-N 402.307 4.334 30 1 HIEF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N(C)CC)nc1-c1ccc(C#N)cc1 82159545 NWHGYWJJZZRNBU-UHFFFAOYSA-N 413.525 4.442 30 1 HIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(S)c(C#N)cc32)N1 587844590 OJIGPKJWOURTSC-OVWNDWIMSA-N 418.335 4.258 30 1 HIEF CC1=C[C@H](C)C[C@H](C)CCC[C@@H]2C=C(C(=O)O)[C@H](C)C[C@@]23OC(=O)C(=C3O)C1=O 2356739137 CSWNQFKMZSNWBS-RNVYLBQQSA-N 402.487 4.123 30 1 HIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3CCC(C)(C)CC3)cc2)cc1 169706276 XBJWBIRJSVUZQR-HXUWFJFHSA-N 416.565 4.416 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cnc1F 587896429 UBFAKSJFJGFJKZ-UHFFFAOYSA-N 416.077 4.000 30 1 HIEF O=C(O)C(=O)Nc1ccc(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1911585984 HLHFFFSVWKXFHJ-UHFFFAOYSA-N 401.262 4.147 30 1 HIEF CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C=O)[C@H]3CC[C@H]2[C@H](C)N(C)C)C1 2356745961 HNSISUCMCULLID-WKQIYKRNSA-N 402.623 4.279 30 1 HIEF CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@H](C(=O)OCc1ccccc1)C2 61942747 XZKWWBNCOGTCBS-FQEVSTJZSA-N 403.478 4.426 30 3 HIEF CC(C)(C)CCNC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 28759829 DRDSSIFDXYDAAO-ZIROWLHSSA-N 400.607 4.454 30 1 HIEF C=C[C@](C)(C[C@@H]1O[C@]1(C)CC[C@H]1OC1(C)C)c1ccc(OC(C)=O)c(OC(C)=O)c1 43067721 SXAJAPVZHLKXDP-CBJLPSGESA-N 416.514 4.486 30 1 HIEF Cc1c(Nc2c(C#N)cncc2CCCCN2CCC(N)CC2)ccc2[nH]ccc12 62242372 PAAFOMXCYCZMGU-UHFFFAOYSA-N 402.546 4.232 30 1 HIEF CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N/C1=N\CCc1c[nH]c2ccccc12 66124218 XPRFRIYLXUZPCK-HSZRJFAPSA-N 416.525 4.180 30 1 HIEF COc1cc([C@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)cc(OC)c1OC 103167639 MDSVHRCPLIZHDQ-OAQYLSRUSA-N 404.466 4.216 30 1 HIEF C=CCOC(=O)N1CCc2c(c(=O)oc3c(C4SCCCS4)c(O)ccc23)C1 169347630 DWSLMEUOGIKYLG-UHFFFAOYSA-N 419.524 4.048 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nnc(S)o2)c1 587896548 OEZGWUJGCNMTCW-UHFFFAOYSA-N 418.305 4.043 30 1 HIEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(O)cc45)[C@@H]3C[C@H]12 2356581363 SYOZIQWKUALTLK-QYMYTIESSA-N 408.542 4.320 30 1 HIEF C=CCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358404 OUOYKLAFNZPFND-QFIPXVFZSA-N 409.482 4.233 30 1 HIEF CC(=O)O[C@H]1C[C@@]2(O[C@H]2C[C@@]2(C)[C@H](C)CC[C@]3(C)C=CCC[C@H]23)[C@@H](OC(C)=O)O1 29394409 HZLOGZGIGYPTFC-GXKBZYMCSA-N 406.519 4.122 30 1 HIEF O=c1nc(-c2c(F)cccc2F)sn1-c1ccc(OC(F)(F)F)c(F)c1F 103187538 BMWJWCUKHQEXKL-UHFFFAOYSA-N 410.270 4.416 30 1 HIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c([N+](=O)[O-])cccc2c1 587887838 BEHSGWXTGFUJAE-UHFFFAOYSA-N 414.248 4.160 30 1 HIEF Cc1ccnc([C@]2(c3ccc(C#N)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962728326 DTLKNFJVVVWAGO-NFBKMPQASA-N 421.422 4.199 30 1 HIEF C=C[C@]1(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1OC(C)=O 2356501851 OXLXWJXULUVNMW-ODIMDQRMSA-N 404.547 4.484 30 1 HIEF CCOC(=O)c1sc2nc(C)n(C/C(O)=N/c3ccccc3Cl)c(=O)c2c1C 34858190 NQYWLBYYUYVJRB-UHFFFAOYSA-N 419.890 4.193 30 1 HIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@H]2CO)s1 95599791 DMIBQWPMQUMUTI-ZLNRFVROSA-N 417.509 4.101 30 1 HIEF O=S(=O)(c1ncccc1-c1nc2cc(F)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 587127592 YGZVULRNOJPZPR-UHFFFAOYSA-N 413.274 4.076 30 1 HIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1 587905283 OSCCCGFDHSOFSX-UHFFFAOYSA-N 414.889 4.212 30 1 HIEF CO[C@H](C)[C@H](O)C=C(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C 2356799231 UEBULTYCUXKNAX-KUKIWIHJSA-N 414.586 4.368 30 1 HIEF