smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc12 13863203 SDQDRWVNZJYOMM-AWEZNQCLSA-N 408.414 3.676 30 1 HHEF C=C(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 100880113 AQESDYHCPQZRRJ-YUSVDLJSSA-N 400.478 3.696 30 1 HHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCCC1 587881371 WDXIYVVSNBJCAG-UHFFFAOYSA-N 402.325 3.886 30 1 HHEF CC=CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O 2356652268 VDWRDDZQVFDHGJ-VMNVIJCKSA-N 413.558 3.968 30 1 HHEF COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC#N)cc1 28524835 VKNGHGBRYLNJDI-UHFFFAOYSA-N 400.438 3.999 30 1 HHEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C4CCCCC4)CC3)[C@@H]2CC1 40411193 JSBMTSVNKOOLTP-ORNWOGBISA-N 416.606 3.772 30 1 HHEF Cn1c(Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nc2ccccc21 118535140 TYXYNKWCYXIZQC-UHFFFAOYSA-N 409.490 3.503 30 1 HHEF CC(C)(C)OC(=O)[C@@H]1CC[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 222971840 OSHWAHCVJQUXFL-VKJFTORMSA-N 409.490 3.548 30 1 HHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Br)cc(Cl)c3[nH]2)C1=O 587039643 UGFOLTHLDMIMBM-SNVBAGLBSA-N 400.685 3.771 30 1 HHEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(-c2cccc(N)c2)n1 587885220 CESZDWMSFLIBBM-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF COC(=O)c1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2o1 587888786 NUJAMYBBKJOMAV-UHFFFAOYSA-N 417.248 3.632 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)cc1O 587889730 VRSHRLQNXNDFRW-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF COC(=O)C(C)(C)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889828 ZEAAQROPOYRMGD-UHFFFAOYSA-N 419.308 3.549 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)c(C)c1 587903960 WVDMCDHCXYMZPW-GOSISDBHSA-N 411.885 3.994 30 1 HHEF OCC#Cc1ccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1 621478120 BKZWOWQUVDLYKG-NRFANRHFSA-N 418.522 3.786 30 1 HHEF CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 13981303 FOLVOXAEHBGIDM-NTCAYCPXSA-N 420.557 3.928 30 1 HHEF CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40568147 WUQIFWCECYQOAM-HUUCEWRRSA-N 422.250 3.948 30 1 HHEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1cccc(C)c1 96272699 RFERSOCUKWHMKG-UHFFFAOYSA-N 400.504 3.788 30 1 HHEF CCN(CC)C(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21 1857598903 GWLLTZUZZUTAAR-JAIQZWGSSA-N 423.473 3.510 30 1 HHEF N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1 1911573100 WROYRSLZTJVSEE-WJFJTQNHSA-N 404.853 3.631 30 1 HHEF COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O 36022949 GUBLCNOQNYJEJS-QGMBQPNBSA-N 415.387 3.787 30 1 HHEF COc1ccc(-c2csc([C@@H](C#N)C(=O)CSc3nccn3C)n2)cc1OC 138007307 PEINXOQWYCFVOC-ZDUSSCGKSA-N 414.512 3.529 30 1 HHEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1 221091595 AHOGVSWNFFKKRI-UHOFOFEASA-N 407.396 3.576 30 1 HHEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893006 QWHSYWALLQRHJV-UHFFFAOYSA-N 402.203 3.700 30 1 HHEF COC(=O)N1CC[C@H](Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)C1 1772614314 RDNTXDBPUHOVAX-IEBWSBKVSA-N 418.501 3.964 30 1 HHEF C[C@@H](C=O)CCCCCCCCC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356774260 UGZGPXYEHCXKAP-IEBWSBKVSA-N 419.570 3.635 30 1 HHEF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCC#N)cc1 4152827 LBQDYTREZMHNFL-UNMCSNQZSA-N 407.470 3.606 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(OC)cc2)o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c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 299833311 RNUSMVJCGOEGTO-GWIYHKIPSA-N 402.447 3.981 30 1 HHEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)c(F)c2)cc1F 473194809 QRRJYNRFCIERSX-UHFFFAOYSA-N 405.357 3.964 30 1 HHEF CCOC(=O)Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893820 FTYDKJBFRVSMEE-UHFFFAOYSA-N 422.283 3.949 30 1 HHEF Cc1cccc2c1[C@H](c1ccc(C#N)cn1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904296 QPWZRNJYDWSHBF-UTKZUKDTSA-N 407.470 3.988 30 1 HHEF CC(C)C[C@@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13861167 LPOQRJAOIAXGPJ-QHAWAJNXSA-N 415.555 3.708 30 1 HHEF NC(N)=NC(=O)Cn1c(-c2cccc(F)c2)ccc1-c1cccc(Br)c1 29039690 KAMZTWBVKSXOLZ-UHFFFAOYSA-N 415.266 3.524 30 1 HHEF CC1=C(C(=O)Nc2ccccc2Cl)[C@H](C(=O)/C=C/c2ccccc2)NC(=S)N1 45285454 NDVSGGZRUTZVEJ-CVTTXWKISA-N 411.914 3.681 30 1 HHEF Cc1ccc(/C=N/C(=O)Nc2ccc3c(c2)C(=O)C(=O)N3CN2CCCCC2)cc1 73169839 HHWLCCGVWHNVEZ-ZVHZXABRSA-N 404.470 3.619 30 1 HHEF 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)o1 101514625 UXRQBTIHZAIGTD-QCPFKOFWSA-N 401.459 3.993 30 1 HHEF C=CCC1=C[C@]2(O)C[C@H](C(C)(C)Oc3cc4c(cc3CC=C)OCO4)OC2=CC1=O 198351854 ROQCXACMZVWUIL-VWNXMTODSA-N 410.466 3.790 30 1 HHEF COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(C(C)=O)=C(C)O2)cc1O 1772572259 SBCQBOWPSXEPGI-QHCPKHFHSA-N 414.454 3.954 30 1 HHEF O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1)NO 13493383 RRQWEXVQTHBHNH-KPKJPENVSA-N 408.435 3.905 30 1 HHEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCc2ccccc2C1 35271740 RLZHQEJBZBXYOX-QHCPKHFHSA-N 416.477 3.728 30 1 HHEF C/C(=N\N(C)C)[C@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807359 UCGJQBNQOAVGBX-XFUMGTPHSA-N 407.514 3.746 30 1 HHEF O=C(Cc1csc(NC(=O)[C@H]2C=CN(c3ccccc3)c3ccccc32)n1)NO 101023242 IZGDUNLRMAOQTD-KRWDZBQOSA-N 406.467 3.579 30 1 HHEF N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccn4ccnc4c3)c2C1 148219589 RWDLAWFZWCCWPB-UHFFFAOYSA-N 415.888 3.824 30 1 HHEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(F)cc2)N[C@H]1c1ccc(F)cc1 195180746 TZFKWRSPGMBYKF-JORZTUPXSA-N 414.481 3.952 30 1 HHEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1ccccc1[N+](=O)[O-] 1857607180 MJWQDRQEMXBMQZ-GLFFXRKQSA-N 417.502 3.884 30 1 HHEF O=C(CCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO 1857607680 BOTYCIDCULWABO-UHFFFAOYSA-N 419.848 3.629 30 1 HHEF CC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc2c(c1)OCO2 4092958 MVBXHMPGMKYCAA-TZRRMPRUSA-N 407.466 3.814 30 1 HHEF C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 13800821 HLPQICVVEMSECL-QGZVFWFLSA-N 419.916 3.694 30 1 HHEF C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 36221175 ZFMVWAWSKLAVOE-JSKMBAMBSA-N 414.505 3.739 30 1 HHEF CCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40576328 WUQIFWCECYQOAM-LSDHHAIUSA-N 422.250 3.948 30 1 HHEF COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@@H](C)C(=O)NO)cc2)cc1 45288161 ZCRWOWSOWBMWGI-OAHLLOKOSA-N 411.479 3.804 30 1 HHEF Clc1cc(-c2nc3sc(Cl)cn3c2/C=N/NC2=NCCN2)c(Cl)s1 73139297 VRHQICAGVHXFCJ-RMOCHZDMSA-N 419.750 3.967 30 1 HHEF CC(C)OC1=C(OC(C)C)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587595414 NMJBGLQYYHRASP-UZUQRXQVSA-N 410.422 3.737 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H]2C[C@H]2C(=O)O)c1 587882357 WCWBNSTUYQTFTH-ZWKOTPCHSA-N 402.277 3.892 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c2ncccc12 587888189 JIMUQVARSDTDGS-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(c1ccccn1)=NCC(=O)N2 587908546 ADUBHPKMMPNXIL-UHFFFAOYSA-N 401.853 3.933 30 1 HHEF CC(C)Nc1nc(C#N)c(C#N)nc1N1CCC(Oc2ccc(Cl)cc2F)CC1 1857540860 CHDNZVHJOJQCDP-UHFFFAOYSA-N 414.872 3.881 30 1 HHEF CCCCCC1=CC(=O)C=C(OC)[C@]12C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c12 2356467378 OGHDDCUUSUVVIF-HSZRJFAPSA-N 414.454 3.819 30 1 HHEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1 137971501 MCAABPDGLLPYNF-QQDOKKFESA-N 411.435 3.500 30 1 HHEF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)cc1 4041853 SBIBBDUJYJGLNU-GGAORHGYSA-N 404.514 3.998 30 1 HHEF CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(=O)OCC 7992551 ZXQQBBKWKGMNQQ-UFYCRDLUSA-N 402.443 3.693 30 1 HHEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)CCC=C(C)CC[C@@H]3O[C@@]31C)OC(=O)[C@H]2CN(C)C 2356691838 YRFDPBHMYDNGHG-AZBUITMMSA-N 419.562 3.652 30 1 HHEF CC1=C[C@@H](O)[C@H](/C=C(\C)CC[C@@H]2[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H](C[C@@]2(C)O)[C@@H]34)C1=O 238741461 FJSZKXFVEBZQTH-WKGIXBLNSA-N 416.558 3.728 30 1 HHEF O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1cccc(F)c1 1857613163 MGBKTOGBTWVMGA-LJQANCHMSA-N 418.346 3.887 30 1 HHEF CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@@H]1CO 95877813 FXCZIDISEBIJDZ-OPHFCASCSA-N 401.510 3.726 30 1 HHEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCCN(Cc3ccc(F)cc3)CC1)O2)NO 116483338 NSKOEQCBWJVGDN-ZHMUPQBKSA-N 424.472 3.734 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OCc2ccccc2)C[C@@H]1C#N 587475127 JLFFIJKLNKGJHX-XDHUDOTRSA-N 420.465 3.841 30 1 HHEF N#Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F 1857644235 BELJRIAYBUZAEQ-CQSZACIVSA-N 415.273 3.846 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC(=O)[C@H]1C(C)(C)CCC[C@]12C 2356599877 PJDYLLGHZPPGCW-SNJCGAMXSA-N 406.519 3.762 30 1 HHEF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@@H]1OC1(C)C 2356637375 QQKKFVXSQXUHPI-PKTZIBPZSA-N 409.526 3.913 30 1 HHEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1CCCOC(C)C 13817250 BYSCLHCVWOKDBV-HSZRJFAPSA-N 403.519 3.865 30 3 HHEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccn2)c(Cl)c1 66077880 WQRWIJBEEKBUDH-PGGKNCGUSA-N 413.825 3.524 30 1 HHEF COc1cc([C@@H](CC=C(C)C)OC(=O)[C@H]2CCCO2)c(OC)c2c1C(=O)C=CC2=O 72177738 APSWDUXLYKENAU-QZTJIDSGSA-N 414.454 3.759 30 1 HHEF CC(=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1(C)C[C@@H]3O 95913341 GRCJEWWUGQRHKO-JYBBSPQJSA-N 414.542 3.613 30 1 HHEF COc1cc(C2=C(c3ccc(SC)cc3)C[C@H](O)/C2=N/O)cc(OC)c1OC 101078541 SXWYHXLHYBLQOA-HZSHHLKBSA-N 401.484 3.940 30 1 HHEF C=CC[C@@H]1C=C[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@@H](CO)O1 169356381 KCMCPGGHWKQIKT-JQARFUPXSA-N 413.562 3.884 30 1 HHEF NC(N)=Nc1ccc(-c2cc(C(=O)Nc3ccc(Nc4ccccc4)cc3)[nH]n2)cc1 222137823 UMRJGHVQMZQRCY-UHFFFAOYSA-N 411.469 3.978 30 1 HHEF C=C[C@@]1(C)CC[C@H]2[C@](C)(O1)[C@@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 238746380 WRTWLHCRSGABSK-SDRXEGOHSA-N 422.562 3.797 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3cc(Br)c(F)cc3[nH]2)cc1[N+](=O)[O-] 587262588 YKKMNRHKVZESOV-UHFFFAOYSA-N 406.167 3.521 30 1 HHEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2nc3ccccc3[nH]2)c2ccc(Cl)cc12 1857565581 KNWBOPSQFRKUCC-IIBYNOLFSA-N 407.857 3.982 30 1 HHEF CCc1ccc(-c2cn([C@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934577 GKOIDMCERVMJPQ-KRWDZBQOSA-N 405.841 3.800 30 1 HHEF CCCCO[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 118930320 YPKNDYAOGGRNSZ-WEXULQILSA-N 418.574 3.606 30 1 HHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4OCC[C@@H]24)[C@]13C(=O)O 169343336 RRMMTQWCDYUJSO-HGHRLVECSA-N 413.514 3.660 30 1 HHEF N#Cc1nc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2nc1C#N 587110692 HSFPQIBFCHSHRK-UHFFFAOYSA-N 410.281 3.919 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3cc(Br)cc(F)c3[nH]2)cc1[N+](=O)[O-] 587262701 ZMXBOIHZEQQZDW-UHFFFAOYSA-N 406.167 3.521 30 1 HHEF Cc1cc2n[nH]c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2cc1[N+](=O)[O-] 587890437 GUBAGHFUUJYIOU-UHFFFAOYSA-N 417.252 3.797 30 1 HHEF C=CC[C@H]1C=C[C@@H](O/N=C(/C)CCN2CCCCc3nc(C)c(C)cc32)[C@@H](CO)O1 73096139 KCMCPGGHWKQIKT-LKGVVANDSA-N 413.562 3.884 30 1 HHEF N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1 1857568639 UIPMUBVNLLTJRM-UHFFFAOYSA-N 401.470 3.723 30 1 HHEF CC=C(C)C(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(C)=C[C@@H]3[C@@H]1C2(C)C 2356415640 RMWKIERFMJUYDV-ADQJYMISSA-N 414.542 3.504 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@]1(C)C3=CC(=O)[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356539030 ZSWUTNPQBBRGQU-IUDNVQLGSA-N 424.537 3.818 30 1 HHEF CCn1c(O)c(C(C)=NN=C2C(=O)Nc3cc(Cl)ccc32)c(=O)c2ccccc21 2356841431 NIKSGISLMFJVOU-UHFFFAOYSA-N 408.845 3.546 30 1 HHEF C=CC[C@@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 32137975 LSGHMLLFSPCSIR-PUMRXTBWSA-N 416.470 3.748 30 1 HHEF biogenic,in-vitro C=C(C)C(=O)OC[C@@H]1CN2[C@H](CC[C@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1 253977491 MDOYSDHXPSPEGA-VIBAHUMZSA-N 422.319 3.635 30 1 HHEF CC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@@H]1c1ccccc1 473084609 STMPURVUFKKTAG-INIZCTEOSA-N 411.816 3.843 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 587883459 LWXJYXWSCCAKLI-MSOLQXFVSA-N 402.277 3.892 30 1 HHEF C[C@](O)(COc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857614801 BFNQHIJJIFTQCT-KRWDZBQOSA-N 400.303 3.624 30 1 HHEF CC1=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H]([C@@H]2C(C)(C)[C@H]3CC[C@@]2(C)O3)C1 2356613117 AJGBZQHTAQMBCJ-OMEZKVBESA-N 414.542 3.864 30 1 HHEF C=C(C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(O)CCNC(=N)NC)[C@@]2(C)O 2356745670 PIYVTYPYQSZMEN-LBYNFLRWSA-N 417.638 3.811 30 1 HHEF 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COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]12)[C@H]1C[C@H]1[C@]31CCC(=O)O1 253638488 PDGUOHXMRGDZCV-PXXNQXDUSA-N 424.537 3.705 30 1 HHEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587430921 HXBZCQTYIFTFFI-HOYKHHGWSA-N 415.449 3.970 30 1 HHEF COc1c(F)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892632 BDEWNNIATJFSCI-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF C=CCN1C(=O)N[C@H](O)[C@@H](C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)C1=O 618016715 CIGMVHRLYPUOIT-VAMGGRTRSA-N 407.495 3.669 30 1 HHEF C[C@H](O)[C@@]1(c2ccc(C#N)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962630879 KXIMOSGDKDVANJ-FBQMUFCQSA-N 409.533 3.930 30 1 HHEF Cn1c(-c2cccc(C(F)(F)F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21 13861455 FMTIKYIJMCQZIO-UHFFFAOYSA-N 415.419 3.678 30 1 HHEF N#Cc1c([C@@H]2CCCNC2)cc(-c2c(O)cccc2OCc2ccccc2)nc1N 28340413 SMBKYSLSHYPLDQ-QGZVFWFLSA-N 400.482 3.954 30 1 HHEF N#Cc1cccc(-c2ccc(-c3cc(Cl)ccc3Cl)n2CC(=O)N=C(N)N)c1 29039792 ZVJMAOZABWGXNA-UHFFFAOYSA-N 412.280 3.801 30 1 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N#Cc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 13782349 WAGCNYIXYUHRCT-UHFFFAOYSA-N 403.313 3.902 30 1 HHEF C=CC(C)(C)[C@@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1cc(OC)ccc12 238788922 FCEVLFGWAZSGTN-NGYIFUPDSA-N 403.482 3.764 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nc(O)[nH]c2c(F)c1F 587895208 DRQHKHCDKGPMHX-UHFFFAOYSA-N 410.207 3.564 30 1 HHEF CC=C[C@H](O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C 2356563257 UVBQBSNVVCZFQB-YFGWTMCHSA-N 400.559 3.713 30 1 HHEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 8860621 DYTDVEQCRRCZBR-QHCPKHFHSA-N 404.422 3.612 30 3 HHEF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)cc1 4041851 SBIBBDUJYJGLNU-FYYLOGMGSA-N 404.514 3.998 30 1 HHEF N#Cc1cccc(CN2C(=O)N3[C@@H](Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 13782671 KOIYMMLMGFDEHH-HMDRIURXSA-N 423.516 3.762 30 1 HHEF CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 38395734 UTHUTBNOTJCXJO-ZIAGYGMSSA-N 408.223 3.558 30 1 HHEF CCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO 44117743 ROGBTDQIOXZFNR-AZUAARDMSA-N 414.539 3.712 30 1 HHEF CC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H]([C@H]2C(C)(C)[C@H]3CC[C@]2(C)O3)C1 220558967 AJGBZQHTAQMBCJ-QPMZQWCKSA-N 414.542 3.864 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)c3c(O)ccc(O)c32)N1 587826397 APUOKTFQCSYGLF-HOGDKLEQSA-N 404.235 3.530 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc(C(F)(F)F)n1 587891996 VFKKHGAYMMZPGC-UHFFFAOYSA-N 402.203 3.821 30 1 HHEF CCOC(=O)[C@@H](CS)NC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857762416 SEPSDQKRJOUPJJ-OAGJVSPASA-N 407.576 3.978 30 1 HHEF C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1cccs1 3797893 FPDCZUYVKJQVAR-BEFAXECRSA-N 423.629 3.898 30 1 HHEF CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(C#N)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 71317241 VLXPPVIXUWRZQG-YCRPNKLZSA-N 404.466 3.641 30 1 HHEF COc1cc([C@@H](CC=C(C)C)OC(=O)[C@@H]2CCCO2)c(OC)c2c1C(=O)C=CC2=O 72177737 APSWDUXLYKENAU-MSOLQXFVSA-N 414.454 3.759 30 1 HHEF 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C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(COC(C)=O)C(=O)O[C@H]([C@H]21)[C@@H]3OC(C)=O 2356740396 FLYJBVJNSUAQLC-PFKHAQNJSA-N 416.514 3.576 30 1 HHEF COC(=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 118930291 APDAVSRBGOMGNO-FPMRONRSSA-N 410.510 3.625 30 1 HHEF CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 253637841 LPOQRJAOIAXGPJ-NJYVYQBISA-N 415.555 3.708 30 1 HHEF CN(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc12 587889453 WGXQTFGFTMKTEF-UHFFFAOYSA-N 413.308 3.713 30 1 HHEF CCOC(=O)c1[nH]c(C#N)c(-c2ccc(OC)c(OC)c2OC)c1Br 1772601006 AUWAASFDYBPKAX-UHFFFAOYSA-N 409.236 3.518 30 1 HHEF O=C(NO)[C@@H](NCc1ccc(F)c(O)c1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857540964 BBKVOPYVWJTZFB-FQEVSTJZSA-N 420.362 3.952 30 1 HHEF Cc1ccc2nc(NC(=O)c3ccc(C#N)cc3)c(C(=O)NC3CCCCC3)n2c1 1857610264 KIRFQMDLUMUTRV-UHFFFAOYSA-N 401.470 3.829 30 1 HHEF CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)[C@](O)(CC(C)=O)C2=CO1 2356435194 UPAZQNSNYGRMJX-ZEQRLZLVSA-N 412.482 3.772 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@]1(C)C3=CC(=O)[C@@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356539032 ZSWUTNPQBBRGQU-RAHGMSAKSA-N 424.537 3.818 30 1 HHEF N#Cc1ncc2nc1OCCCCCOc1ccc(Br)cc1NC(=O)N2 28826250 OSMCRLQGQIMMLW-UHFFFAOYSA-N 418.251 3.696 30 1 HHEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1/C=C1/NC(=O)[C@H](C)NC1=O)OC(C)(C)C=C3 211883650 WTWFASVQVSRLOB-VLURKWGBSA-N 405.498 3.791 30 1 HHEF O=Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c[nH]1 587883434 LIQKVIUKKZZXLY-UHFFFAOYSA-N 412.276 3.906 30 1 HHEF Cc1nn(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587890107 PTVWDCDAELDIFF-UHFFFAOYSA-N 415.118 3.508 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@]1(C)Oc3cc(O)c4c(c3C[C@H]12)C[C@H](O)CC4=O 2356536501 LLZGCNVJOFHLTD-ILVXVCPMSA-N 410.510 3.773 30 1 HHEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNC(C)C)c(OC)c1 44005685 REOKPCLNKKXKDT-FQEVSTJZSA-N 408.583 3.800 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95662913 WJTVXOKEVFYKEC-RBZQAINGSA-N 402.469 3.860 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@@]12O[C@@H]1CCC2=O 118930152 XMCIJGUGZUPBQT-XFRBNPFOSA-N 412.526 3.931 30 1 HHEF Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(C(C)C)c3ccccc31)[C@@H](C#N)C(=N)O2 169690967 VGBHSCXGMJOXAL-MHECFPHRSA-N 411.465 3.731 30 1 HHEF CC1=CC(=O)c2c(ccc([C@@H](C)c3ccc4c(c3O)C(=O)C(C)=CC4=O)c2O)C1=O 238768361 PGKZYEFOCJLFKI-GFCCVEGCSA-N 402.402 3.900 30 1 HHEF CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)O1 11842177 JKVJYWRERVPXCV-AWEZNQCLSA-N 409.404 3.779 30 3 HHEF COc1ccc(C(=O)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1OC 40010109 SSIRMYIHMXIGBJ-UHFFFAOYSA-N 418.497 3.973 30 1 HHEF CCOC(=O)c1cnc(N2CCN(C(=O)/N=C(\C)c3ccccc3)CC2)c(Cl)c1 169730180 SXKPXVPTECDAJM-BUVRLJJBSA-N 414.893 3.663 30 1 HHEF Clc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c1Cl 222037646 KFDTUSWMJKOGQV-UFFVCSGVSA-N 424.357 3.855 30 1 HHEF CCCCCc1c(C(=O)O)c(O)cc2c1[C@]1(C(=O)O2)C(CCC)=CC(=O)C=C1OC 238781138 YKIVLKOVDRIXKW-QHCPKHFHSA-N 414.454 3.819 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCC21OCCO1 587888591 OFFCNPYWJHNFLZ-UHFFFAOYSA-N 416.304 3.850 30 1 HHEF C[C@]1(C=O)C=CC(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 2356403305 FMPMGORTBBATND-UDIJGKIASA-N 424.537 3.818 30 1 HHEF CC1(C)OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 38448254 GJIJECXLJGLDOJ-ZDUSSCGKSA-N 408.223 3.558 30 1 HHEF N#Cc1cc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCCCC2)ccc1F 58487321 WWBKHCQCWSZSGY-OAQYLSRUSA-N 401.507 3.593 30 1 HHEF COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)O)cc1 71341351 AUBQSAVXPFETRD-QPJJXVBHSA-N 407.216 3.523 30 1 HHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(O)cc5)CC4)[C@H]3C[C@@H]12 82051557 XBHYEJYPVMKOFF-LEKAPFLCSA-N 410.558 3.828 30 1 HHEF COc1ccc(Oc2ncc(C#Cc3ccc(C[C@@H](C)NC(C)=O)cc3)cn2)cc1 169706425 GVTWVDBSMUAPDI-QGZVFWFLSA-N 401.466 3.744 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnc(C(=O)O)cc2c1 587884464 LRHXWXWCEWYXSH-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CC[C@H](C)[C@H](N)[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696102 KAIRSFXRWMXVBP-YKGMVKKGSA-N 416.337 3.574 30 1 HHEF COc1ccc2c(c1OC)[C@H](C1=C(Cl)[C@@H](C=O)CCC1)NCC21CCOCC1 963185605 HSZPMIVITVBXGV-VLIAUNLRSA-N 405.922 3.888 30 1 HHEF CC#Cc1ccc2c(c1)[C@]1(NC(=N)N(C(C)C)C1=O)C1(CCc3ccccc3CC1)O2 1772649995 OJPNHYJCPVPFPT-AREMUKBSSA-N 413.521 3.738 30 1 HHEF COc1cccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)Cc4ccccc4)[C@@H]3CO)cc2)c1 95897513 DMVFOJPWTDQZAN-MZKUHISZSA-N 412.489 3.784 30 1 HHEF COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccnc2)c1 100455297 WBTAEIJMGSAPIV-JBCNATCCSA-N 416.433 3.725 30 1 HHEF Cc1cc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)nn1C 101451956 LWPHEGPKWIUWHE-KDURUIRLSA-N 400.910 3.866 30 1 HHEF CCO[C@H](CN)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884993 TWRMGUKAQDUJNU-HXUWFJFHSA-N 405.325 3.740 30 1 HHEF CCNc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Cl)c1N 587885654 RCVCWFBJYPVIIM-UHFFFAOYSA-N 411.720 3.766 30 1 HHEF O=C(CCCCCCn1cc(Nc2nccc(Nc3ccc(F)cc3)n2)cn1)NO 1857543106 HRMYEEYQEBQZKK-UHFFFAOYSA-N 413.457 3.755 30 1 HHEF Nc1ccccc1NC(=O)/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1 27881937 AHNQNOAMTAXYKB-NTUHNPAUSA-N 417.490 3.616 30 1 HHEF CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCc3ccccc3)nn2)O1 40935161 JPACNJVHXDKPRB-PJIZGREPSA-N 408.546 3.532 30 1 HHEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(N(CC)CC)cc1 103876547 KHLAWUOWGLSPAX-RRMQHPPMSA-N 410.474 3.944 30 1 HHEF O=C(/C=C/c1ccc(O)cc1O)c1cccc(NS(=O)(=O)c2cccc(O)c2)c1 138091851 NTDJLOGZVZDNOT-CSKARUKUSA-N 411.435 3.500 30 1 HHEF C=CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 169729902 JRYFJNODQFCHNI-NHCUHLMSSA-N 408.454 3.845 30 1 HHEF CCn1c(S)nnc1CCn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C 587918607 AWSFCTVZAHZDHJ-UHFFFAOYSA-N 415.950 3.705 30 1 HHEF C=C1[C@H](O)CC[C@]2(C)C[C@H](OCC)C3=C(C)C[C@H](O)[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C 2356306063 BNHGKUDWYJNWNF-RAMSZUDPSA-N 406.563 3.784 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H](OC(C)=O)CCC(C)=CCC=C(C)[C@@H](O)C1 2356509974 JQEUDAGUGLCSHE-FBPBVXOASA-N 408.535 3.622 30 1 HHEF N#Cc1[nH]n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=N)c1[S@@](=O)C(F)F 2356854080 RLHHNYIXAQHMEF-RUZDIDTESA-N 419.162 3.812 30 1 HHEF O=C(NO)c1ccc(-c2ccn(CCNCc3ccc(-c4ccccn4)cc3)n2)s1 40575729 BKDKKBNBZIFBLJ-UHFFFAOYSA-N 419.510 3.582 30 1 HHEF COc1cc(/C=C\c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(Cl)c1OCC(C)C 587046290 FDEHMDCUVQYMBE-PLNGDYQASA-N 408.849 3.963 30 1 HHEF CCOC(=O)[C@H]([C@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1)[N+](=O)[O-] 587511169 NPILKICSTUIVGH-WQFQCULDSA-N 401.459 3.668 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cccnc2c1C(=O)O 587878940 DDYQTIJNOLHCRY-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF COC(=O)c1nc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881663 VXAYNPLMXNYTQM-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(C(=O)O)c1F 587892928 GYQBYAYYHXXOIO-UHFFFAOYSA-N 410.228 3.550 30 1 HHEF C=C(C)C(=O)OCCOc1ccc(O)n1CC1CCN(Cc2ccc(F)cc2)CC1 587945648 GXDQDCMINRBPOK-UHFFFAOYSA-N 416.493 3.743 30 1 HHEF CC(C)c1nn(C)c2c1[C@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)NCC2 962917078 KRUHAPVFGONDRK-GFCCVEGCSA-N 407.305 3.604 30 1 HHEF 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+](=O)[O-])s2)C1 1772582290 ZTTFAHDEOOCIIZ-WABYLMHJSA-N 419.499 3.987 30 1 HHEF Cc1n[nH]cc1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1 1911585993 IBFKLOUGSHDCGG-UHFFFAOYSA-N 404.470 3.955 30 1 HHEF C=CCOC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)C[C@H](OCCCCO)O1 6563234 CBRVAOWEZKTZAD-HTAPYJJXSA-N 413.470 3.534 30 3 HHEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCCC1 95600009 KBMWNKSGFSREQB-ISJGIBHGSA-N 416.496 3.985 30 1 HHEF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)[C@@H](C)C#N)cc3)C2)ccn1 169709437 XYNWQECGIKNKPS-SPEDKVCISA-N 422.529 3.863 30 1 HHEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(OC)c1F 587894729 XQJHVCVXUKZWQW-UHFFFAOYSA-N 424.255 3.638 30 1 HHEF CC(=NNC(=S)NC12CC3CC(CC(C3)C1)C2)c1c(O)ccc2ccc(=O)oc12 2356332713 JCGIOQDIGGMRMO-UHFFFAOYSA-N 411.527 3.656 30 1 HHEF CCCCCC[C@H](C)C1=C(O)C(=O)[C@H]2[C@H]([C@@H](O)C[C@@H](C)[C@H]2O)[C@@]1(C)C(=O)C=CO 2356397767 QURROFPXYUFYAZ-SIQQKSBGSA-N 408.535 3.629 30 1 HHEF C=C([C@H](CC=C(C)C)OC(=O)C=CCCC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O 2356671009 KRJLSLXRXWDLKJ-WIRGQOOTSA-N 404.503 3.845 30 1 HHEF CC(C)(O)C#Cc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)s1 12714289 NSSZHYMBVCAELN-REIDKSKDSA-N 406.551 3.813 30 3 HHEF N#C/N=C(/NCCCCc1c[nH]cn1)NCCC(c1ccccc1)c1ccccc1 49016069 FNNKUKJCHFTVMH-UHFFFAOYSA-N 400.530 3.971 30 1 HHEF CCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1 169344612 UJXKGGHFXXDOLS-FKBYEOEOSA-N 410.603 3.583 30 1 HHEF CCOC(=O)[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587732735 MMBVSOZHIJCCGV-MPBGBICISA-N 417.278 3.801 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)C2CC2)cc1 587895714 HSWSZAXIMFHPKQ-UHFFFAOYSA-N 422.333 3.640 30 1 HHEF Nc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2)cs1 587897672 OOXMHFAPAILVDC-UHFFFAOYSA-N 417.321 3.805 30 1 HHEF COc1ccc([C@H]2C/C(=C3/C=CC=CC3=O)NN2C(=O)c2ccccc2)cc1OC 103918259 MGABNOAMXQMSAR-LNEUUDGLSA-N 402.450 3.745 30 3 HHEF Cc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1 14972141 SZJOQLQJTCUDJZ-VXKWHMMOSA-N 407.514 3.887 30 1 HHEF C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 26188139 LVDQGLPGMOTVSL-LLZVHFHVSA-N 418.603 3.565 30 1 HHEF C#CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)OCC)CC3)cc1 27327954 JIJIKWLZLSLOLU-KRWDZBQOSA-N 417.509 3.545 30 1 HHEF CC(C)(Cc1cc2ccccc2[nH]1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1 28564702 NENLHNHXZVQKPX-JWQCQUIFSA-N 416.569 3.976 30 1 HHEF CC1=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H](/C=C(\C)C/C=C/C(C)(C)O)C1 68203417 YJRDLHQRPAPWKM-VEUCRBSBSA-N 414.542 3.934 30 1 HHEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3)cc1 95877717 NELVPJRZIKKFOW-OYDLWJJNSA-N 410.477 3.610 30 1 HHEF CN(CC(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO)Cc1ccccc1 101075678 ZPCFZAQAGYALRC-HSZRJFAPSA-N 418.493 3.844 30 1 HHEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Cl 587890258 XOCBEQCIBITOBC-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF COc1cc(C(=O)NCCCCC/C=[N+](\[O-])C2CCCCC2)cc(OC)c1OC 1857543141 ORZQGWPGEFNFIW-OYKKKHCWSA-N 406.523 3.916 30 1 HHEF CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)O1 11842175 JKVJYWRERVPXCV-CQSZACIVSA-N 409.404 3.779 30 3 HHEF CC(C)C#Cc1ccc([C@H]2[C@H]3CN(Cc4ccccn4)CCCCN3[C@H]2CO)cc1 95663145 UVNKOUQHNOPBDP-ZNZIZOMTSA-N 403.570 3.514 30 1 HHEF C#CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587333325 CLVHUAMYNIBNEB-WIOPSUGQSA-N 413.404 3.766 30 1 HHEF NS(=O)(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625335 BFJKIZIRQBOQIU-UHFFFAOYSA-N 400.222 3.872 30 1 HHEF COc1nc(C)c(C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881523 ODWTYSLYMZUXFT-UHFFFAOYSA-N 405.281 3.618 30 1 HHEF O=C(O)/C=C\c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894570 PIOLGOMFGXFAIP-YWEYNIOJSA-N 406.240 3.941 30 1 HHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc1)C2 1772598704 XGQDJPKSSXWVTG-YBFXNURJSA-N 417.441 3.770 30 1 HHEF OC[C@@H]1Nc2ccc(C#Cc3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1nccs1 95878826 WNJFORFFFSSMHA-WNOPAQSVSA-N 401.535 3.893 30 1 HHEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(F)c(F)c(F)c1 101668117 QGJRYYWWXLZTSO-APSNUPSMSA-N 405.328 3.825 30 1 HHEF C=CCNS(=O)(=O)c1cccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)c1 587482700 DLYWAFARTSNKCB-JOCHJYFZSA-N 415.511 3.690 30 1 HHEF COC1=CC(=O)c2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600226 NBRYNBIKCPMAFN-XUZZJYLKSA-N 400.386 3.976 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 587874894 JKJQXNDDVVBFJU-UHFFFAOYSA-N 422.224 3.715 30 1 HHEF Oc1nc2ccc(C3=NNC(=NCc4cccc(C(F)(F)F)c4)SC3)cc2[nH]1 1857655056 LGGQOCQHXVDKFH-UHFFFAOYSA-N 405.405 3.884 30 1 HHEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@H]3C(C)=O)[C@@H]21 2356367245 YYFCRMZCEYYPDO-ULBIZVPJSA-N 404.572 3.953 30 1 HHEF C=C(C)[C@H](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 2356417895 PSERSZMIRDCBTP-ZPSZDYIASA-N 414.542 3.934 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2ccccc21 1551918 AXECOZSOSVNVEZ-SBHAEUEKSA-N 408.523 3.556 30 1 HHEF Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N 12365503 JLIDQWKTZPUAMJ-UHFFFAOYSA-N 403.446 3.995 30 1 HHEF Cc1cc2c(c(C)c1CCO)C(=O)/C(=C\c1cc3c(c(C)c1CCO)C(=O)CC3)C2 33832840 LOBSTWNCPNNOKH-NDENLUEZSA-N 404.506 3.633 30 1 HHEF biogenic,in-vitro CN1[C@H]2CC[C@@H]1/C(=C/c1cccc3c1OCO3)C(=O)/C2=C\c1cccc2c1OCO2 38282699 VVLVAECBUVDNRV-JTPLBOSMSA-N 403.434 3.657 30 1 HHEF CN[C@@]1(C)CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(=O)N(C)C)oc23)C1 43152409 BJEHISSKKVKQTM-DEOSSOPVSA-N 417.513 3.565 30 1 HHEF in-vivo N#Cc1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12 100989811 KSLIYXLLGYPJIR-UHFFFAOYSA-N 418.451 3.577 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253638479 PDGUOHXMRGDZCV-FOXSDKSNSA-N 424.537 3.705 30 1 HHEF CS(=O)(=O)N1CCC([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)CC1 963199344 YAFFNGUFVZTKJZ-GOTSBHOMSA-N 409.555 3.522 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95867008 WJTVXOKEVFYKEC-WXFUMESZSA-N 402.469 3.860 30 1 HHEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OCC(F)(F)F)cc1 103173682 UUZCZQDPHRGTAZ-LIMNOBDPSA-N 401.291 3.840 30 1 HHEF Nc1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)no1 587882258 RIFCYQUXWWEWLI-UHFFFAOYSA-N 400.265 3.941 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2C[C@H]2C(=O)O)c1 587882355 WCWBNSTUYQTFTH-QZTJIDSGSA-N 402.277 3.892 30 1 HHEF CCOP(=O)(Nc1ccc2c(c1)/C(=N/NC(N)=S)c1ccccc1-2)OCC 17417416 SVLUVZOAZMQSLH-LVZFUZTISA-N 404.432 3.846 30 1 HHEF COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/C[C@@H]2CCCO2)cc1 101954833 HRCFXACQACUADC-WQZUMXOESA-N 422.441 3.760 30 1 HHEF CCCCS(=O)(=O)N[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(C)C 586932102 AEYPKLMFEOONIK-HNNXBMFYSA-N 402.442 3.870 30 1 HHEF CCCc1c(O)ccc2c1O[C@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)CC2=O 587470383 MFAPUZRMQZIITG-FPTDNZKUSA-N 405.491 3.941 30 1 HHEF CN(CCC#N)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962722409 WRYKLSCKUDQWIG-RTBURBONSA-N 421.394 3.883 30 1 HHEF CC=CC[C@]1(C)OC(c2c(C)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)=CC1=O 2356506558 MGOOMSSDOYTKON-DEOSSOPVSA-N 404.418 3.847 30 1 HHEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C(Cl)=CC3=O)=CC2=O 85647838 FKOUKOQTUKKXFW-UHFFFAOYSA-N 408.793 3.679 30 1 HHEF COc1cccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)Cc3ccccc3)[C@H]2CO)c1 95869338 KTMDQLJAGLLMRU-RMTZWNOUSA-N 412.489 3.784 30 1 HHEF COc1cc(C(=O)O[C@H]2CC(C)=CC(=O)[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1O 95912729 AAMGTTAZIKVMCG-NKRSRWBGSA-N 402.487 3.649 30 1 HHEF biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)C=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1ccc2c(c1)OCO2 96932544 YZYUKQMSZXTULS-UWJYYQICSA-N 409.394 3.643 30 1 HHEF CC(C)OC1=C(OC(C)C)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587789885 DSQDQVRPIUSFDA-WLRWDXFRSA-N 412.299 3.962 30 1 HHEF CCNC(=O)/C=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882308 UJOMNIUJIQJHKZ-DHZHZOJOSA-N 415.320 3.853 30 1 HHEF COc1cccc2cc3c(nc12)[C@@](CC#N)(c1cncc(Br)c1)NCC3 963051218 YBPNKFZKQMIIDK-HXUWFJFHSA-N 409.287 3.704 30 1 HHEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1ccc(B2O[C@@H](C)CC(C)(C)O2)cc1 963636447 QVXAUWBFWAZBDM-XOWTYJCDSA-N 423.362 3.801 30 1 HHEF C=CC[C@H]1C=C[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@@H](CO)O1 8582344 KCMCPGGHWKQIKT-YVUFYMJLSA-N 413.562 3.884 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2S(=O)(=O)c2cc(C#N)ccc21 587410165 LUJHOQLABIRAIX-HSZRJFAPSA-N 416.458 3.504 30 1 HHEF C=C1NC(=O)c2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2N1 587876622 JLZSEIKDUDWKII-UHFFFAOYSA-N 414.292 3.525 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cn(Cc2cccc(C(=O)O)c2)nc1[N+](=O)[O-] 587909360 PTPNEMXBIVSPMJ-UHFFFAOYSA-N 411.801 3.600 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(COc3ccccc3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857765695 RHTQHLXGXSNSRP-GRSYGWAWSA-N 421.497 3.613 30 1 HHEF COC(=O)C(C)=C1C[C@@H]2[C@](C)(CCCC(C)=CC1=O)[C@H](OC(C)=O)C[C@@H]1O[C@@]12C 2356312882 MJVAAUFUSYYHSA-BQLVWXCYSA-N 404.503 3.681 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C 2356459368 JOJBHDMLFDFDDO-MRLATJEKSA-N 416.514 3.906 30 1 HHEF CCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 84422468 QFMVDVBVZAEHEP-KKSFZXQISA-N 410.580 3.893 30 1 HHEF Cc1cc2c(cc1OC1=C(O)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O 38268502 QKINIMTZORONMA-UHFFFAOYSA-N 410.381 3.998 30 1 HHEF biogenic C#Cc1ccc(Cn2ccnc2CCc2c(Cl)c(O)cc(O)c2C(=O)OC)cc1 653887151 VCEVCZMNQTTXPP-UHFFFAOYSA-N 410.857 3.549 30 1 HHEF COC(CCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21)OC 14977907 OQXFJGHHNAQMAE-UHFFFAOYSA-N 421.288 3.626 30 1 HHEF CC(C)N1C(=O)/C(=C/c2ccc(OCCN(C)c3ccccn3)cc2)S/C1=N\O 206683007 ZQAPUGUCTIRGGB-SMNSWUKCSA-N 412.515 3.667 30 1 HHEF CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1 1857551826 KGPHOBTVOTYVJX-DERWQMDGSA-N 410.323 3.517 30 1 HHEF CCN(CC)C1=CC(=O)C(=CC=C2C=C(N3CCOCC3)c3ccccc3N2C)C=C1 1857623363 NZVWVJZLQYMBOT-UHFFFAOYSA-N 417.553 3.984 30 1 HHEF CC(C)n1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21 13672760 FSUGKFSNWLHIRH-UHFFFAOYSA-N 414.914 3.571 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 27561816 ADZYJDJNIBFOQE-RGKMBJPFSA-N 400.515 3.993 30 1 HHEF O=C1CCCC2=C1[C@@H](c1cc3ccccc3[nH]c1=O)NC(=S)N2c1ccccc1 103281199 YBABOECCOVZGSH-OAQYLSRUSA-N 401.491 3.971 30 1 HHEF COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCCC(=O)NO 653722055 RSCCJCHEZJEYKQ-UHFFFAOYSA-N 410.474 3.769 30 1 HHEF COc1cc(C/N=C\c2c(O)nc(=S)n(Cc3ccccc3)c2O)cc(OC)c1 1779598610 QDEYLNKZVUHJRL-UUYOSTAYSA-N 411.483 3.708 30 1 HHEF COc1cc([C@@H]2O[C@]3(c4cc(OC)c5c(c4)OCO5)O[C@@]3(C)[C@@H]2C)cc2c1OCO2 2356639775 CVGWCATWCAZNFN-ZWTILXGDSA-N 414.410 3.511 30 1 HHEF C[C@@]1(OC(=O)c2cccs2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O 8860705 ZEYZHIBLRMMCTO-JOCHJYFZSA-N 403.415 3.569 30 3 HHEF CC1=C2[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3CC[C@@]2(C)C=CC1=O 82051179 RALNJMBQRFHFMF-IMVQFDEQSA-N 404.510 3.713 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)C(=O)CCO2 587888343 LIMSDWQWCJDDHQ-UHFFFAOYSA-N 402.277 3.977 30 1 HHEF N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1 1772605328 TZIIUZZREBUIBM-UHFFFAOYSA-N 417.366 3.779 30 1 HHEF CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1 13797373 CBAVXLBMIZUDPK-HXUWFJFHSA-N 419.568 3.878 30 1 HHEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@@H]3[C@@H]2F)cc1C 53006950 QBPWIGRYEUZPFF-UXHICEINSA-N 400.425 3.601 30 1 HHEF O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 137905013 OYRDXHMPERXENC-VGOFMYFVSA-N 424.434 3.997 30 1 HHEF Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccco3)C(=O)c3ccccc3C2=O)c1 169333545 OFFSUIUPHLSAKT-UHFFFAOYSA-N 422.462 3.578 30 1 HHEF CC[C@@H]1C(=O)OC[C@H]1Cc1c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cn1C 169339259 LBRRKQGDFXMIFX-GGAORHGYSA-N 403.502 3.604 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12 253638489 PDGUOHXMRGDZCV-SYTHBZMPSA-N 424.537 3.705 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1OCCO 587880059 PDEBJKYXKGBGDR-UHFFFAOYSA-N 412.700 3.728 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nnc(C(=O)O)c2C)c(Cl)c1 587902566 YUNSSCLKGMVTQI-UHFFFAOYSA-N 402.237 3.989 30 1 HHEF Cc1ccccc1CNC(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO 28604489 FJPYDYJVFKESJV-QFIPXVFZSA-N 404.466 3.768 30 1 HHEF CC[C@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 40764392 AMNIWOGJSGRPMO-ZIAGYGMSSA-N 408.223 3.558 30 1 HHEF C=C(C)C(=O)OC[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@@H](C)CC[C@@H]2C(=O)O1 64622663 MDOYSDHXPSPEGA-RUGDWHBFSA-N 422.319 3.635 30 1 HHEF CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(Cl)cc1 100263721 PDSBAMZVDLWTDZ-BIDVBJRCSA-N 417.874 3.628 30 1 HHEF COc1cc(C2=C(c3ccc4ccccc4c3)C(=O)N(O)C2=O)cc(OC)c1OC 141047215 BMJANQXMZWRSAY-UHFFFAOYSA-N 405.406 3.534 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(N2CCCC2)n1 587876993 ROEPAGIQOMNMSG-UHFFFAOYSA-N 402.325 3.893 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CO)c1Cl 587891574 BBNHXPZJWMCRQB-UHFFFAOYSA-N 400.664 3.989 30 1 HHEF Cn1cc(Cl)c(/C=N/NC(=S)SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1 1857644215 VSWRKUNFFVCFQC-AWQFTUOYSA-N 423.995 3.951 30 1 HHEF CC(C)(C)Nc1nc(-c2cccc(C(F)(F)F)n2)nc(=Nc2ccnc(C#N)c2)[nH]1 1857655735 AJDWHCKBPZAYQS-UHFFFAOYSA-N 414.395 3.595 30 1 HHEF CCCCCCCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)[C@@H]1CCNC(=N)N1 2356293917 QTZSUYWAAZZZDE-UXHICEINSA-N 416.590 3.821 30 1 HHEF C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)CCC[C@@]12C 238744700 TYTMJLSDJDDKJV-FSMGSZBLSA-N 420.590 3.743 30 1 HHEF CCCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C#N 587621621 XGDSIYCSQQRTKO-UHFFFAOYSA-N 414.443 3.710 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)c1OC 587877029 SEXYOHFPIJRMJV-UHFFFAOYSA-N 403.265 3.593 30 1 HHEF CC(=O)Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] 587877315 DLCFAANMVFFPQW-UHFFFAOYSA-N 420.252 3.570 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1Cl)NC(=O)CO2 587886262 NGHUSBBQYYMRRC-UHFFFAOYSA-N 423.683 3.688 30 1 HHEF COc1ccc(Cl)cc1C#Cc1sc(Br)c(C(=O)O)c1C(=O)O 587918724 GNLGQANCXZABRU-UHFFFAOYSA-N 415.648 3.969 30 1 HHEF COCc1nc(NC(C)C)c(N2CCC(Oc3ccc(F)cc3F)CC2)nc1C#N 1857584371 RJZUBEZGAKVYNC-UHFFFAOYSA-N 417.460 3.641 30 1 HHEF COCCn1cc(/C(O)=N/Cc2ccc(F)cc2)c2c3ccccc3n(C)c2c1=O 6785668 BWCBQULDNQCRMQ-UHFFFAOYSA-N 407.445 3.784 30 1 HHEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C#N)c(C#N)c4)CC3)c2c1 13582507 VYTXYADVWWRQGH-UHFFFAOYSA-N 408.509 3.928 30 1 HHEF C[C@@H](CC#N)N1C(=O)c2ccccc2[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196878 FDVHTMPORAQXDN-SCLBCKFNSA-N 417.387 3.701 30 1 HHEF CC[C@@H]1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)NCc2ccccc2)C1 72139626 BIHUZGIRKQUXBU-OAHLLOKOSA-N 404.923 3.502 30 1 HHEF NC(=S)N/N=C(\COc1ccc(F)c(Cl)c1)c1ccc(Br)cc1 473111981 CFGBSMWQWZZBHK-XSFVSMFZSA-N 416.703 3.858 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccccc1I)O2 587386252 IXJXBHGBDMXSIG-GOSISDBHSA-N 418.234 3.956 30 1 HHEF O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 1857616890 GCWNNWBMVBILQO-UKFSLAEISA-N 409.408 3.589 30 1 HHEF CC(C)[C@H]1[C@H](O)[C@@H]2O[C@@]2(C)CC[C@H]2O[C@@]2(C)C[C@H]1OC(=O)C=Cc1ccccc1 2356402782 QFWCWMZSCXWBAK-HGAFMYJGSA-N 400.515 3.744 30 1 HHEF COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1 45506222 IOZGVQHWRJHCNZ-NRFANRHFSA-N 407.518 3.573 30 1 HHEF Cc1cc(O)nc(/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc(Cl)cc2)n1 66251780 LHSTXPXPSINIQU-JJIBRWJFSA-N 411.805 3.751 30 1 HHEF O=C(O)CSc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895385 CAVWNDHXWTUOTG-UHFFFAOYSA-N 408.306 3.881 30 1 HHEF C=C1[C@H](O)[C@@H]2Cc3c(cc4oc5ccc(C)c(O)c5c(=O)c4c3CO)[C@]2(C)C1(C)C 2356688401 YZWLMMAPQQGLAV-PMHROOCVSA-N 406.478 3.839 30 1 HHEF CC=C[C@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O 2356764926 YSNMRNCOAQSEMA-VOIUYBSRSA-N 402.402 3.773 30 1 HHEF C[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)cc2C#N)C[C@@H](C)O1 198922178 RTBJREWEGUOKOU-KURKYZTESA-N 414.550 3.617 30 3 HHEF Clc1ccc(COc2ccc(Br)cc2/C=N/NC2=NCCN2)cc1 28888901 XLMJWDVPQVWOKY-LSHDLFTRSA-N 407.699 3.564 30 1 HHEF O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2Cc2ccccc2)cc1)NO 29069785 KNYJYVXHDVYGRE-UHFFFAOYSA-N 421.501 3.778 30 1 HHEF O=C(c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1)N1CCC[C@@H](CO)C1 96927999 XCCZJKDHTVCHKR-GOSISDBHSA-N 403.400 3.830 30 1 HHEF C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(NC(=O)CN=[N+]=[N-])cc1C2=O 206584506 UFTFQPWNAYFVEA-UHFFFAOYSA-N 418.409 3.840 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)cn1 587891626 CQZFNQQFKDVWAJ-UHFFFAOYSA-N 403.187 3.997 30 1 HHEF CN(Cc1ccc(F)cc1)C(=O)c1ccc(-c2cc(C3=CC(=O)C=CC3=O)no2)s1 653836234 PIEBCQLGNONDHN-UHFFFAOYSA-N 422.437 3.906 30 1 HHEF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCC#N 4296696 BCXFFQVKVHWVFQ-QUCCMNQESA-N 415.852 3.999 30 1 HHEF COc1ccc(/C(=N/Nc2nc3ccccc3n2Cc2ccccc2)C(=O)O)cc1 5503178 NUYWXJHDVSRKJI-DAFNUICNSA-N 400.438 3.994 30 1 HHEF COC(=O)C1=C(c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)CCC1 28356934 QYXVQOJEDOEPSR-UHFFFAOYSA-N 404.470 3.965 30 1 HHEF CO[C@H](C[C@H](CCN(C)CCCc1ccccc1)C(=O)NO)c1ccc(F)cc1 43202447 MZVURSTVWFPJEU-RBBKRZOGSA-N 402.510 3.980 30 1 HHEF COc1cccc(F)c1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 1857572679 LNAHIARBRXEHIY-WUNIWJMRSA-N 401.287 3.706 30 1 HHEF C/C(=N/NC(N)=S)[C@@H](CN(C)C)[C@@H](C1=C(O)c2ccccc2OC1)c1ccccc1 102948959 NDZYRJXOFCMJRG-QCXSIWTBSA-N 424.570 3.519 30 1 HHEF CN(/N=C\c1ccccc1)C(=N)NCCCC#Cc1cccc(CN2CCCC2)c1 64608377 YGDHXJLNFWKGQM-RRAHZORUSA-N 401.558 3.904 30 1 HHEF N#C[C@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95667934 AIULFUOHNRRCAM-SONWIMMPSA-N 400.453 3.914 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95874716 DZJAPIIKSITLQC-GSDHBNRESA-N 403.570 3.658 30 1 HHEF Nc1noc(-c2ccccc2)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880450 MIRQKLLSAJTFSW-UHFFFAOYSA-N 400.265 3.941 30 1 HHEF CC(C)OC1=C(OC(C)C)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587789858 DSQDQVRPIUSFDA-JEOXALJRSA-N 412.299 3.962 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1)O2 587391316 UYNFVMPBGNYYOO-QFIPXVFZSA-N 417.425 3.611 30 1 HHEF O=C(CCCOc1ccc(Cl)cc1Cl)N[C@@]1(C(=O)NO)CCc2ccccc21 26381040 BUHMXCJXVJQXMW-FQEVSTJZSA-N 423.296 3.616 30 1 HHEF COc1cccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)c1 28953656 RJPQWNKVHMXJNI-QHCPKHFHSA-N 411.523 3.608 30 1 HHEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)c4cccc(F)c4)[C@H]3CO)cc2)cc1 95897630 KSQRNECOQTYICB-TZRRMPRUSA-N 416.452 3.994 30 1 HHEF CCC(=O)NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882089 KXYAIPOZRWTHFY-UHFFFAOYSA-N 403.309 3.730 30 1 HHEF C[C@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587886006 IFZKCLYOTJLIFU-ZDUSSCGKSA-N 406.265 3.556 30 1 HHEF CS(=O)(=O)N1CCC([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)CC1 963199345 YAFFNGUFVZTKJZ-PKTZIBPZSA-N 409.555 3.522 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(O)cc1)=CCC[C@@]1(C)O[C@@H]21 1857555885 MDFUDYHRMSIJGZ-CEAKVZOGSA-N 410.466 3.704 30 1 HHEF C=C1CN(C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)c2cc([N+](=O)[O-])ccc21 1651286 DWSICZZEASBORM-UHFFFAOYSA-N 409.398 3.776 30 1 HHEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1C=C1NC(=O)[C@H](C)NC1=O)OC(C)(C)C=C3 2356421847 WTWFASVQVSRLOB-ZDUSSCGKSA-N 405.498 3.791 30 1 HHEF COc1cc2c3c(n(CCCN=[N+]=[N-])c(=O)c2cc1OC)-c1ccc(C#N)cc1C3=O 28711274 CHNNBYMXFXINAT-UHFFFAOYSA-N 415.409 3.802 30 1 HHEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CCC(=O)O)c(OC)c1 43443224 DNRNXCPUWTWYOH-SFHVURJKSA-N 409.523 3.667 30 1 HHEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(O)cc1 82230992 UOPHIWXSSCEKEE-CGBFJRLDSA-N 413.470 3.797 30 1 HHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1 587761080 OGDIIPIDZZBBKI-MJCKAROISA-N 424.314 3.708 30 1 HHEF CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890669 QDCBYDOWFKQOCD-UHFFFAOYSA-N 407.297 3.779 30 1 HHEF C#CCOc1cc(Br)c([C@@H]2NCCc3c(C)ccnc32)cc1OCC 963072855 OSKZHSYNAHOXQY-FQEVSTJZSA-N 401.304 3.798 30 1 HHEF Cc1noc(C)c1-c1ccnc(N(Cc2ccc(C(=O)NO)cc2)c2cnccn2)c1 1772635045 LSTYSAYLYXLIGS-UHFFFAOYSA-N 416.441 3.601 30 1 HHEF CCCCCCCNCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@@H]12 1857617123 FPWIRYVKZNCSQX-QQNJPBSNSA-N 402.538 3.880 30 1 HHEF Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@H]3C(=O)NO)cc2)c2ccccc2n1 28979322 OXTQTRNMDRGLGO-IFMALSPDSA-N 419.481 3.526 30 1 HHEF COc1cc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587878145 OXHJGFVSPXELRW-UHFFFAOYSA-N 403.265 3.593 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(OC[C@H]2CO2)c1 587896812 ZFJWTYWDEFHPMZ-SFHVURJKSA-N 408.256 3.621 30 1 HHEF CCOC(=O)c1nn(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c(N)c1C#N 587906846 VNUMSAUOHNTEDB-UHFFFAOYSA-N 420.856 3.565 30 1 HHEF CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1 101505816 IRUJTELKGAIRCF-MSEWRSJXSA-N 422.495 3.784 30 1 HHEF CC(C)N1CCN(C2=C(Nc3ccc(F)cc3F)C(=O)c3ccccc3C2=O)CC1 169342127 LSBHDXXSACXAIO-UHFFFAOYSA-N 411.452 3.694 30 1 HHEF CN1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCc2ccccc2CC1 201230121 GAHLGGUECLVMPL-HHHXNRCGSA-N 409.533 3.552 30 1 HHEF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=O)c3O)O2)ccc1O 205489684 CVCFYWRRJIYXRB-LWWRIAIVSA-N 412.438 3.986 30 1 HHEF N#Cc1ccc2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345802 GRULYFZCKKACNK-REWPJTCUSA-N 400.365 3.609 30 1 HHEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@@]12NCCc1cc(Cl)ccc12 963391691 WVFRDPOOIFQNRQ-YFMQOELNSA-N 404.982 3.951 30 1 HHEF C[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 13800819 HLPQICVVEMSECL-KRWDZBQOSA-N 419.916 3.694 30 1 HHEF CN1C(=O)/C(=C(/S)N(C)c2ccccc2)C(=O)c2cc(Br)ccc21 100831444 NCQLKHUHPYIRLZ-OBGWFSINSA-N 403.301 3.886 30 1 HHEF COc1cc(C(=O)O[C@@H]2C[C@](C)(O)C[C@@H]3[C@@H]4O[C@]4(C)C[C@H]3[C@@H]2C(C)C)ccc1O 238767476 DKIXSDHJOQCDOU-VHTNKRHXSA-N 404.503 3.537 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)CC2=O 587473944 ATBMIHZWBVYEBG-PEBXRYMYSA-N 400.475 3.829 30 1 HHEF C[C@@H](c1cc(-c2ccc(C#N)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772653932 JYVIMGSKPXVQPC-RCDICMHDSA-N 421.407 3.774 30 1 HHEF C[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1 1857574705 GVBDKSWKGOTDLU-JTQLQIEISA-N 414.512 3.754 30 1 HHEF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCC#N)cc1 4043463 AMWJFYIKQPLKOB-QUCCMNQESA-N 414.868 3.667 30 1 HHEF COc1ccc(Oc2nc(C#CC(C)(C)O)nc(Oc3ccc(OC)cc3)n2)cc1 5884730 KVQYSGGZCLIELI-UHFFFAOYSA-N 407.426 3.596 30 1 HHEF CC[C@H](C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(N)=O 28096266 IZWFCWFUHBKUSC-LJQANCHMSA-N 404.470 3.756 30 1 HHEF COc1ccc(OC)c(-c2ccccc2C=NNS(=O)(=O)c2ccc(C)cc2)c1 299811010 KSGHONUDPOPJAA-UHFFFAOYSA-N 410.495 3.992 30 1 HHEF Cc1ccnc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)n1 473224173 VBXKZDYTEIIWPQ-UHFFFAOYSA-N 400.847 3.903 30 1 HHEF C#CCN(Cc1nc2cc(N)ncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193591 MTVRSUDMZRJWNN-UHFFFAOYSA-N 423.476 3.924 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(F)(F)F)ccc1CO 587891354 AAMYBSKXNGKUBI-UHFFFAOYSA-N 417.214 3.610 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N[C@H](CCSC)C(=O)O)cc1 587919432 OXJVLTHJJJRABD-GOSISDBHSA-N 417.914 3.685 30 1 HHEF CCOC(=O)CC[C@@]1(c2cccc(C#N)c2)NCCc2cc3cccc(OC)c3nc21 963061757 VJWOTPDTLSQHFB-VWLOTQADSA-N 415.493 3.848 30 1 HHEF COc1ccc(NC(=O)[C@@H]2C(=S)NC(=N)[C@H](C#N)[C@H]2c2ccc(Cl)cc2)cc1 1857601117 QVZKPDYJUKQPKE-BRWVUGGUSA-N 412.902 3.735 30 1 HHEF C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 12482713 JJDXCJSOTMWUCQ-QAPCUYQASA-N 400.393 3.938 30 3 HHEF CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc12 102969933 SBIZCCZZOKGEKT-CIAFOILYSA-N 411.512 3.867 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3ccccc3F)nc2)cc1 113413925 LCDFPZQGJUPSLT-KRWDZBQOSA-N 403.457 3.662 30 1 HHEF CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@]1(C)O 2356607164 BYFBAJVBSPNIFS-WPFGYVEXSA-N 406.906 3.726 30 1 HHEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356696183 NMRMMCZURGCYED-OYGDUULSSA-N 403.519 3.727 30 1 HHEF C=CCCN([C@H](CO)Cc1ccccc1)S(=O)(=O)c1ccccc1Br 61944784 QXBMRTJOEMJJMO-KRWDZBQOSA-N 424.360 3.620 30 3 HHEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C\C)[C@@H]1[C@H]2OC(=O)C(C)C 199404733 LFNSIOPLPIIUAQ-XWLLQEJUSA-N 418.530 3.988 30 1 HHEF S=C(N/N=C/c1ccc2ccccc2n1)NC1CCN(Cc2ccccc2)CC1 1857746422 ZLUQWYLLFBQNGQ-LFVJCYFKSA-N 403.555 3.697 30 1 HHEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)[C@@H]1CCCc2ccccc21 29307074 NEVHGNNWXYABCA-RZUBCFFCSA-N 422.550 3.946 30 1 HHEF N#CCNC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1)c1cccc(-c2ccccc2)c1 82064912 SELBGZUNDAWXIE-QHCPKHFHSA-N 418.518 3.692 30 1 HHEF N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)c1cccc(-c2ccccc2)c1 82064913 SELBGZUNDAWXIE-HSZRJFAPSA-N 418.518 3.692 30 1 HHEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccn2)cc(Cl)c1O 96913604 PUMVONGWKIXVMN-UHFFFAOYSA-N 410.865 3.767 30 1 HHEF COc1cc2c3c(c1)O[C@](CC#N)(C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587437457 IMMXHVCLBPRTPY-GAJHUEQPSA-N 412.486 3.742 30 1 HHEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(C(F)(F)F)ccn2)N1 962701788 KNEMLLZKOJXVGF-KBPBESRZSA-N 408.273 3.947 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N/O)O1 101152280 ZGTMNDMFHPTEJY-WWVCFISPSA-N 409.438 3.699 30 1 HHEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc(C(=O)N4CCOCC4)cc3)c2O)cc1C 104696293 GABAVRCJDJPRCZ-MFKUBSTISA-N 418.497 3.726 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)n1 587882068 KIPOHKDVQFHLRZ-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1O 13832183 PTWOARTZUMTOCK-AEFFLSMTSA-N 403.265 3.920 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCC4(CCCC4)C3)nc2)cc1 113411847 QNOTYQFQTTUCMO-LJQANCHMSA-N 402.542 3.714 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@]34CCC(=O)O4)[C@@H]21 118930305 YDIQJONNFLVNGD-CCYNPJBYSA-N 412.526 3.849 30 1 HHEF CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OC(CO)CO 238740233 LSQNPMISBIZMED-NHCUHLMSSA-N 418.615 3.866 30 1 HHEF O=C(O)/C=C/c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894040 PVHAVNNAUMHBAJ-VMPITWQZSA-N 406.240 3.941 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2c(c1)C(=O)CCO2 587895864 KPROTGATUQGYLW-UHFFFAOYSA-N 406.240 3.808 30 1 HHEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccc([N+](=O)[O-])cc4N3C2=S)cc1C(F)(F)F 1772609081 KISROQSLKQLXMQ-HNNXBMFYSA-N 418.356 3.548 30 1 HHEF CN(C)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CC2)c1 4195161 SIPZTURKENZOSR-UHFFFAOYSA-N 412.536 3.782 30 3 HHEF N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccncc4)CC3)C2)c1 4237998 UBXYYXHZJFEYQQ-UHFFFAOYSA-N 403.486 3.504 30 1 HHEF COC(=O)C1=C2N(C)c3ccccc3N2/C(=N\c2ccc(C)cc2)N[C@@H]1C(F)(F)F 6912436 ZLKBOMWLAJGMDW-KRWDZBQOSA-N 416.403 3.858 30 1 HHEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2cccc(C(F)(F)F)c2)cc1 71329820 ITRAVPDTLUMIPL-SCLBCKFNSA-N 419.399 3.973 30 1 HHEF O=c1c(/C=N/c2ccc(N3CCOCC3)cc2)c[c-](Cc2ccccc2)cc1[N+](=O)[O-] 169689218 CWXYXPGSOONMFX-KOEQRZSOSA-N 416.457 3.852 30 1 HHEF O=C(O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877319 DMWHDRHOSXMVAX-UHFFFAOYSA-N 410.684 3.984 30 1 HHEF COc1cc([C@@H]2/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)c3cccn32)ccc1O 653918553 VXLIXBPEBAEVIJ-ZVYZCIRASA-N 407.422 3.794 30 1 HHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(NC(C)=O)c(OC)cc3F)OCOC2=CC1=O 1857602372 HRGSMOAKTREXQC-LIEFOEBCSA-N 403.450 3.763 30 1 HHEF CO[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 111965716 FXLBANRZZCQZSC-ZIVIXCLASA-N 404.503 3.697 30 1 HHEF COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)O1 140453434 MYHADYIDHTWANE-VZYOYLOZSA-N 402.498 3.701 30 1 HHEF COC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587735970 XSYRSYCTUUNEFR-ODXCJYRJSA-N 417.278 3.801 30 1 HHEF CC1CCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/Cc3ccc(F)cc3)c2)CC1 3020981 LRXITKFYAFHLCL-UHFFFAOYSA-N 408.470 3.890 30 1 HHEF CC(C)=CCC/C(C)=C\COc1ccc(/C=C2\C(=O)N(O)[C@@H](C)C(=O)N2O)cc1 5299019 JIGPABZIAJWQNM-LNJVKBSFSA-N 400.475 3.937 30 1 HHEF N#Cc1cnc2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc2c1NC1CCCC1 28827292 JJSAEWQMRHUWPO-UHFFFAOYSA-N 421.526 3.720 30 1 HHEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc2c(c1)OCCO2)CCCC3 28949236 HUUACZVKIMPVER-UHFFFAOYSA-N 411.508 3.713 30 1 HHEF COc1ccc(/C(=C\c2ccc(F)cc2)C(=O)NCc2ccc(C(=O)NO)cc2)cc1 59264420 SYZRONWXXUCNJL-HYARGMPZSA-N 420.440 3.810 30 1 HHEF CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 96941766 MOYJDVLMCUPZOS-FCEUIQTBSA-N 422.525 3.674 30 1 HHEF C[C@@]12CC[C@H]3[C@@H](CCC4=C(OC(=O)CCC(=O)O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857542447 WHTVSZCQLRMACB-DHLSRXIRSA-N 402.487 3.823 30 1 HHEF COc1ccc([C@H]2C(C(=O)OCc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 1857653403 BVJGSOONRAPALD-QFIPXVFZSA-N 404.466 3.802 30 1 HHEF COC(=O)C(C)=C1C[C@@H]2[C@](C)(CCCC(C)=CC1=O)[C@H](OC(C)=O)C[C@H]1O[C@@]12C 2356312885 MJVAAUFUSYYHSA-VOUHSTLWSA-N 404.503 3.681 30 1 HHEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1 82142584 YTWQZGZOWNBAGP-UHFFFAOYSA-N 400.442 3.618 30 1 HHEF C=CCn1c(C)nc2ccc(Nc3nc(N4CCN(C)CC4)nc4ccccc34)cc21 96909945 HPNXIZGWOXDRMD-UHFFFAOYSA-N 413.529 3.969 30 1 HHEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@H]3n1cc(-c2ccc(Cl)cc2)nn1 96934571 BZSWBXOSPIHLJJ-OAHLLOKOSA-N 412.232 3.891 30 1 HHEF C=C[C@](C)(CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21)O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O 238784801 FGQSTRNINPFKDU-MAEIHESXSA-N 422.606 3.966 30 1 HHEF C=CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767689 JDJLDASUQXQHCX-FKIZINRSSA-N 401.279 3.899 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Br)ccc1O 587890173 TUTUTANXIFSDRO-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF C=C(N(C)C)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1 7992659 NMNGCAVUVUVJGF-PWWKTKHKSA-N 421.541 3.872 30 1 HHEF Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1CO 95897483 XAJKASCEZYCDRL-AOHZBQACSA-N 418.518 3.703 30 1 HHEF CC[C@@H]1C(=O)OC[C@H]1Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C 169339279 RPKXKFQUNFTUHL-CCPKZAQYSA-O 418.517 3.600 30 1 HHEF Nc1c(Cl)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877416 JJEOTTGQIRVPQL-UHFFFAOYSA-N 412.660 3.848 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1C(=O)CC2 587888392 LWDRGWYNJKOQJT-UHFFFAOYSA-N 402.277 3.841 30 1 HHEF Cn1nccc1-c1ccc2[nH]cc(C(N)=O)c(=Nc3ccc(C(C)(C)C#N)cc3)c2c1 653754324 OYRHGTYYGXVEDB-UHFFFAOYSA-N 410.481 3.701 30 1 HHEF C#CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1 1772637134 YKCSOYVSFUCPLW-FXAWDEMLSA-N 424.520 3.553 30 1 HHEF COc1ccc(C(=O)O[C@H]2CC(C)=CC(=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1OC 238750574 FYNQDKIYMHHBRL-IVGWJTKZSA-N 416.514 3.952 30 1 HHEF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(C#N)c2[nH]1 586936309 LIRLINASTKDRKO-KRWDZBQOSA-N 414.556 3.824 30 1 HHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)n2cccc2)CC1 13833359 QQWPXWVXKHXWHV-BJKOFHAPSA-N 413.525 3.580 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1 27657438 SLHKIXGZXNYDJB-GQOCTPOGSA-N 408.450 3.877 30 1 HHEF CN(C)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 36382764 ZCZIQFFZSCVUKG-MFOYZWKCSA-N 408.212 3.778 30 1 HHEF N#Cc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1 40919039 LEXDNRITRWDWDN-UHFFFAOYSA-N 421.464 3.857 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([C@H]2CNCCO2)ccc1F 587894529 NNVJWZDDBAPXGH-HXUWFJFHSA-N 421.299 3.504 30 1 HHEF C=C(C1CCCCC1)[C@@H]1C[C@@H]2[C@@H](CC[C@@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@H]1C2 2356353612 RIKBVNWYYIGJCA-RLYVBIMQSA-N 415.622 3.731 30 1 HHEF C=CC(C)(C)[C@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1cc(OC)ccc12 2356459932 FCEVLFGWAZSGTN-APTRMMRNSA-N 403.482 3.764 30 1 HHEF CC(=O)OC[C@@H](C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C 32286518 ZICYNZADARYFDP-ZQJOYCHOSA-N 404.459 3.946 30 1 HHEF biogenic,in-vitro O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1)NO 45497042 LVLUMZOFEFJVAS-SDNWHVSQSA-N 418.541 3.826 30 1 HHEF N#Cc1cccnc1NCc1cccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1 587229640 JTYFGHVVKJFQOP-UHFFFAOYSA-N 415.369 3.925 30 1 HHEF CC=C(C)C(=O)Oc1cc(COC(=O)C(C)C)ccc1[C@@]1(COC(=O)C(C)C)CO1 2356492924 FQLYKJBUGWXEDH-HSZRJFAPSA-N 418.486 3.682 30 1 HHEF COc1cc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 13484640 AAMGTTAZIKVMCG-KPUOSGPGSA-N 402.487 3.649 30 1 HHEF Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1ccc(I)cc1)C2=O 27181580 MLAUEEXPAJRHHP-VXLYETTFSA-N 413.602 3.757 30 1 HHEF Cc1cc(C)n(-c2cc(N/N=C\c3cc(Br)ccc3O)nc(C)n2)n1 64264612 PBJUFDHSXJXULC-OCKHKDLRSA-N 401.268 3.502 30 1 HHEF COc1cc(C(=O)/C=C\Nc2ccccc2O)c(Br)c(OC)c1OC 84733744 TZLFDQROQVYTHT-HJWRWDBZSA-N 408.248 3.989 30 1 HHEF O=C1c2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1 206202951 WAJCGPLOCDVBLZ-UHFFFAOYSA-N 423.394 3.930 30 1 HHEF NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@@H]1CCCN2CCCC[C@@H]12 504231259 LQEWMOSYKJXTSO-HKUYNNGSSA-N 408.571 3.587 30 1 HHEF biogenic C=CCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772123 VDUNLLACZAEZBH-FKIZINRSSA-N 401.279 3.899 30 1 HHEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587809021 PRRQQPQVCVZUEU-MCOIJGOFSA-N 424.310 3.662 30 1 HHEF Cn1c(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc21 587889001 SXQKIYMUEOSIRQ-UHFFFAOYSA-N 415.276 3.894 30 1 HHEF O=C(O)/C=C\c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894280 XFVBLNCVRFVJFH-YVMONPNESA-N 406.240 3.941 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(S)nc(O)c2c1 587896613 PEVYEHRMKKNUIK-UHFFFAOYSA-N 418.305 3.641 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2nc(C(=O)O)cn2c1 587912305 LENQBXITZNLVNV-UHFFFAOYSA-N 405.635 3.857 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCC[C@@H]2CC(=O)O)cc1F 587916042 AVMLHQCHHBJYFW-GOSISDBHSA-N 415.848 3.967 30 1 HHEF CCC=C(C)C[C@H](C)C[C@H](C)C(O)=C1C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C1=O 2356660050 CRZCNQJDEBVYEU-LMOYHYAASA-N 401.503 3.714 30 1 HHEF C[C@@H]([C@@H](O)c1ccccc1)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 82051526 ZBYBAVSRYCJWFR-WBGZMSTCSA-N 413.558 3.566 30 1 HHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1 82231009 ZQRSSZKSSSIKFV-CCPTVDRVSA-N 413.470 3.799 30 1 HHEF COc1ccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)c4cccc(F)c4)[C@H]3CO)cc2)cc1 95897633 KSQRNECOQTYICB-HJOGWXRNSA-N 416.452 3.994 30 1 HHEF CC(=O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2356632262 YDJNVIWFYBBVAK-OJDSETTISA-N 400.515 3.561 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c([N+](=O)[O-])cc1Cl 587877548 AFHSHRRQCHZTQN-UHFFFAOYSA-N 413.644 3.971 30 1 HHEF CCNC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894556 ONLJTVKFKLREOS-UHFFFAOYSA-N 407.272 3.593 30 1 HHEF CCN(CC)CCCNC(=O)c1ccc(Nc2nnc(-c3cc(C#N)cs3)o2)cc1 1857556481 BVSSBDZIHAZXAZ-UHFFFAOYSA-N 424.530 3.875 30 1 HHEF Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1C 26497885 VYTTUYRKQJLJKH-VQTJNVASSA-N 417.596 3.895 30 1 HHEF CCCCCCCCCCCCC#Cc1cn([C@@H]2C[C@@H](F)[C@H](CO)O2)c(=O)[nH]c1=O 43587220 DSDXLVUVONNJCP-HKBOAZHASA-N 422.541 3.817 30 1 HHEF C/C(=C\[C@@H](O)[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 238770226 HDGOYEAHQQCXLC-LDLCYIGYSA-N 400.559 3.713 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2cncnc2)cc1 587885046 UVWROBVYWNWMRO-UHFFFAOYSA-N 424.287 3.725 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC)c1F 587892544 AGPPVHATFIYUQY-UHFFFAOYSA-N 424.255 3.638 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)(F)F)ccnc1O 587892907 OSNAZLWNCXWZQV-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF CCOc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1 1857647999 RULOXNSLCOTWIB-UHFFFAOYSA-N 416.437 4.000 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC(=O)[C@@H]1[C@@](C)(COC(C)=O)CCC[C@]12C 2356710648 MNUGEZRGCSJVEH-ZQGJOIPISA-N 406.519 3.762 30 1 HHEF CC1=C[C@@H]2C(=O)OC[C@]23[C@@]2(C)C[C@@]4(OC2=O)[C@]2(C)C=CC(=O)C(C)(C)[C@H]2CC[C@]43C1 2356870129 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30 1 HHEF COC(=O)c1cc(F)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893802 DSFQZPUGOWQZRH-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF N#Cc1cnn(C(=O)N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1 1857594729 VCGXFIKDQXAHNF-UHFFFAOYSA-N 401.470 3.723 30 1 HHEF CC(=O)OCC1=C2C=C3[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@]3(C)CC[C@@]2(C)CCC1=O 2356817972 DPDKYSLRHMXPJB-FCUGFLGKSA-N 418.530 3.520 30 1 HHEF CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4C[C@@H](O)C(=O)[C@@]4(C)CC[C@@H]32)C1 263591540 NXLHIMYZTHDBLA-WNLOQNOKSA-N 402.531 3.626 30 3 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@H](O)C2)cc1Cl 38630053 KXKTUCJMNDTRSR-LYLVPTPKSA-N 419.861 3.880 30 1 HHEF CCCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21 43024087 HXQDUTYWPKVMQP-YYDJUVGSSA-N 406.486 3.750 30 1 HHEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3ccc4c(c3)OCO4)cc2)c1 100101494 JKQMPLSJJZJWJW-QXSURTEESA-N 409.489 3.894 30 1 HHEF CC/C=C(\C)C[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O 238740332 CRZCNQJDEBVYEU-DUQOIEBXSA-N 401.503 3.714 30 1 HHEF COc1cc([C@@H]2O[C@]3(c4cc(OC)c5c(c4)OCO5)O[C@]3(C)[C@@H]2C)cc2c1OCO2 2356639774 CVGWCATWCAZNFN-UNWVDWRFSA-N 414.410 3.511 30 1 HHEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(=O)O)c(C#N)c2)s1 38147466 AYHFVMSKBWKSMQ-UHFFFAOYSA-N 423.450 3.533 30 1 HHEF CCCCCCCCc1ccc(-c2noc([C@](C)(N)COP(=O)(O)O)n2)cc1 43123610 QMSOFRGQLUOPIP-LJQANCHMSA-N 411.439 3.923 30 1 HHEF C[C@H]1CCC[C@H](C)N1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O 103169300 CJLQBTXSZHCKNS-SFTDATJTSA-N 400.526 3.967 30 1 HHEF CCOC(=O)/C(=N/Nc1ccccc1)Nc1cc2nc3ccccc3nc2cc1N 299866735 WNCFHLBDUMXTEZ-UHFFFAOYSA-N 400.442 3.766 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1c(F)cccc1F 473194496 OVALBBXAOJEEEU-UHFFFAOYSA-N 405.357 3.964 30 1 HHEF CCCCCCCC(=O)NCCCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587228292 MTTUCHBUHFEQFS-UHFFFAOYSA-N 411.550 3.728 30 1 HHEF COc1ncnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886415 GYCHAYARRHILIT-UHFFFAOYSA-N 400.265 3.656 30 1 HHEF CC(C)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896724 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OC[C@@H]1[C@H](c2ccc(C#CC3CC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12 95873273 XIISTGTUQJHGNI-YPAWHYETSA-N 406.492 3.625 30 1 HHEF COC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894025 PFQASPYZMJFUDE-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF CCCSc1nc(N/N=C/c2cccnc2)c2nnn(Cc3ccccc3)c2n1 1772600403 HGYIZKRABSWSOF-LPYMAVHISA-N 404.503 3.613 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCC[C@@H](C)C3)cc2)nc1C 1857594083 LUYKTTKUWFKZHY-LBBJGNCOSA-N 422.602 3.799 30 1 HHEF CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](COCc2ccccc2)O1 40899037 GYHRXICLGBELQE-LAUBAEHRSA-N 420.461 3.690 30 1 HHEF N#C[C@@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95667947 AIULFUOHNRRCAM-OYRHQHFDSA-N 400.453 3.914 30 1 HHEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc2c1=O 101668848 NABWPXICBAZTPN-LSCVHKIXSA-N 401.777 3.552 30 1 HHEF Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3)cnc12 148832093 MXDZOWTTWZNIAF-UHFFFAOYSA-N 424.873 3.654 30 1 HHEF NCCc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886541 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401.249 3.883 30 1 HHEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)C(=O)c2ccccc21 1857571840 WCPQGRIFFXPMME-JOCHJYFZSA-N 414.436 3.928 30 1 HHEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC(=O)[C@@]4(C)COC(=O)CCC)[C@@H]2C[C@@H]1[C@@H](O)C3=O 1857588845 UKHCDTUBQLXKSX-DAAZMYMBSA-N 402.531 3.628 30 1 HHEF C/C(=N\N(C)C)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807358 UCGJQBNQOAVGBX-ULNONVJJSA-N 407.514 3.746 30 1 HHEF CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 96941764 MOYJDVLMCUPZOS-BAGYTPMASA-N 422.525 3.674 30 1 HHEF O=S1(=O)C(/C=N/C[C@H]2CCCO2)=C(O)c2sccc2N1Cc1ccc(F)cc1 103536983 GSIZLLQAPRBFEX-UGVMZYNRSA-N 422.503 3.714 30 1 HHEF Cc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148439314 TUMSCSOLPJVQMO-CYBMUJFWSA-N 405.893 3.836 30 1 HHEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NCCOC)nc23)c1 199792060 ZXKCTFWBTFMJKT-UHFFFAOYSA-N 413.437 3.659 30 1 HHEF COc1ccc2c(c1)/C(=N/n1c(-c3ccc(C)cc3)nc3ccccc3c1=O)C(=O)N2 299867650 QMKDDWRRPLWZCM-UHFFFAOYSA-N 410.433 3.585 30 1 HHEF N#CCCn1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884480 MCUNHXFAQDARTJ-UHFFFAOYSA-N 411.292 3.967 30 1 HHEF CNc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587898448 IQDSEIWPQPWHBF-UHFFFAOYSA-N 404.322 4.355 30 1 HHEF CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@](O)(CC(C)=O)C2=CO1 2356435193 UPAZQNSNYGRMJX-RPWUZVMVSA-N 412.482 3.772 30 1 HHEF COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 14956150 MJMWZFLAXXUPEE-UHFFFAOYSA-N 400.870 3.640 30 1 HHEF Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1 29125099 WOVCIYDTMVKXAA-UHFFFAOYSA-N 413.399 3.534 30 1 HHEF O/N=C(/c1cccnc1Oc1ccccc1OCc1ccccc1)N1CCOCC1 72185155 PGTQPFIEQOHMQV-LVWGJNHUSA-N 405.454 3.921 30 1 HHEF N#Cc1ccc2c(Oc3ccc(F)cc3OCCn3ccc(O)nc3=O)cccc2c1 299837415 QTFSZELVGNUETP-UHFFFAOYSA-N 417.396 3.984 30 1 HHEF COC(=O)c1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587893628 ZZITZBIWMJVTSA-UHFFFAOYSA-N 408.256 3.938 30 1 HHEF CC1=CC(=O)[C@H]([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 963141800 KSFZPWYRAWPDFJ-WVSMJXTDSA-N 406.504 3.530 30 1 HHEF N#Cc1ccc(-c2cnc3ccc(NCc4ccc(N5CCOCC5)cc4)nn23)cc1 40974117 MMVYDPKCKNBKDM-UHFFFAOYSA-N 410.481 3.717 30 1 HHEF Cc1ccc(S(=O)(=O)CC(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73165142 WSDCHPMZIARANQ-UHFFFAOYSA-N 420.914 3.941 30 1 HHEF CC(C)CCOc1ccc(Br)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1 586981355 JJWZDEPWIMBMJV-UHFFFAOYSA-N 411.263 3.951 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OCc2ccccc2)C[C@H]1C#N 587475124 JLFFIJKLNKGJHX-OSPHWJPCSA-N 420.465 3.841 30 1 HHEF O=Cc1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 587885229 CLJSBYNYRJYQHZ-UHFFFAOYSA-N 412.276 3.702 30 1 HHEF O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO 1857629119 VCBHRMLUMWBNCG-UHFFFAOYSA-N 409.530 3.651 30 1 HHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cncc(C(=O)O)c2)no1)NO 28701823 ZDXUFDVELRHABT-CQSZACIVSA-N 402.451 3.560 30 1 HHEF COc1cc(OC)c(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 71317642 QRUJWRGIHJFXDL-VBKFSLOCSA-N 402.443 3.868 30 1 HHEF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(C#N)c3)cc1[C@@]21N=C(N)N(C)O1 169700338 OVVSVXIIIOKEED-TVNWEXPRSA-N 420.488 3.840 30 1 HHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1 587761082 OGDIIPIDZZBBKI-RGIROJJOSA-N 424.314 3.708 30 1 HHEF Cc1ccc2c(c1)[C@]1(c3ccsc3CCN1Cc1cccn1C)[C@H]([N+](=O)[O-])C2=O 962371992 IQFHMYOMPJINBF-FGZHOGPDSA-N 407.495 3.539 30 1 HHEF CCCCCCCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)[C@H]1CCNC(=N)N1 2356293919 QTZSUYWAAZZZDE-VQTJNVASSA-N 416.590 3.821 30 1 HHEF O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccc(Cl)cc1 26496925 XFDQFILRGZFZCE-SJLPKXTDSA-N 423.987 3.931 30 1 HHEF CCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@@H](O)CO 44117748 ROGBTDQIOXZFNR-ICSRJNTNSA-N 414.539 3.712 30 1 HHEF CC(=O)OC[C@H]1CC[C@]2(C)C(C)=CC(=O)C[C@H]2[C@]1(C)C[C@@H](OC(C)=O)/C(C)=C/CO 238741163 NBZRDUKFWKBXGB-MAVOAFFJSA-N 420.546 3.768 30 1 HHEF COC(=O)c1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587874549 BCQSEQQGSOOSOZ-UHFFFAOYSA-N 415.276 3.556 30 1 HHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1N 587893158 VJIUDQPAJXTQGH-UHFFFAOYSA-N 416.230 3.887 30 1 HHEF CCCCOC(=O)[C@H](CC(=O)C=Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1 2356637589 XCQAASSXTXUNAU-KRWDZBQOSA-N 414.454 3.684 30 1 HHEF COc1ccc([C@@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 95604263 BXZFYQCVRICODW-FQEVSTJZSA-N 405.903 4.000 30 3 HHEF CCO/N=C(\C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4 29041255 MQCFWAKOIXTUQK-KVSWJAHQSA-N 413.481 3.824 30 1 HHEF COc1cc(OC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c1Br 40937579 JDBNWYAOXFQJCM-VMPITWQZSA-N 408.204 3.976 30 1 HHEF CC1(C)[C@@H]2CC[C@@H](CCCCO)[C@]13CC(=O)C(CCC[C@H]1CCNC(N)=N1)=C3C2 85549597 IOFZYENMUYBIEY-SXTKOZQMSA-N 401.595 3.708 30 1 HHEF biogenic,in-vitro C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C#N)c3)c2cn1)c1ccc(F)cc1 219762623 YBYONIDOHMMAMX-GFCCVEGCSA-N 401.405 3.913 30 1 HHEF Cc1onc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080379 USBZGPKZQQLPIZ-UHFFFAOYSA-N 418.200 3.858 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@@H](O)CO)[C@H]2C=CC#Cc1ccc(C(C)(C)C)cc1 1857623082 PQDOZVQHUBAOLM-SDHOMARFSA-N 406.522 3.936 30 1 HHEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 10450246 TUQHNMIMPJEZEQ-AWEZNQCLSA-N 418.902 3.578 30 1 HHEF CCCCCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCCC3)O2)nn1 40936289 MXTPUUZTVLZNSH-KRXUUXHPSA-N 400.567 3.967 30 1 HHEF O=C(C1CCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21 95797436 CHSKJYRMPYFICM-ZTCOLXNVSA-N 404.485 3.702 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=C(OC(=O)CCC(=O)O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 118930371 WHTVSZCQLRMACB-OTDPEHQQSA-N 402.487 3.823 30 1 HHEF COc1ccc(/C=C/C(=O)NO)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 169337125 CANPMMAKQAANCL-XVNBXDOJSA-N 411.241 3.538 30 1 HHEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1N 587880492 OCRJPJKWYGFXFQ-UHFFFAOYSA-N 405.281 3.547 30 1 HHEF NNc1c(F)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587892604 VNSOUUVSAOYEDT-UHFFFAOYSA-N 420.193 3.546 30 1 HHEF COC(=O)c1cc(OC)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893552 XKTTZYVVRSWCML-UHFFFAOYSA-N 424.255 3.638 30 1 HHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1c2cnc(O)c1C(N)=O 963200061 ZWGYFFOCWIJPNJ-GJZUVCINSA-N 424.504 3.589 30 1 HHEF COc1ccccc1-n1nc(-c2cccs2)nc1Cc1ccc(C(=O)NO)cc1 1857567302 QFHKETNYWNTIJR-UHFFFAOYSA-N 406.467 3.714 30 1 HHEF CC(C)=C[C@H](C)C[C@@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)C=CC1=O 2356712941 STIOSLNPZYMIHR-BSRJHKFKSA-N 403.519 3.686 30 1 HHEF C/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1 102518363 PBROJTJDTNHIPA-RKJSBODOSA-N 400.529 3.657 30 3 HHEF CC1(C)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2[C@H](N2CCCC2=O)[C@@H]1O 27554951 OJSLVBVPSYBODK-FBWGCAEPSA-N 409.442 3.541 30 1 HHEF CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](/C=C/C(=O)C[C@@H](O)CC(=O)O)[C@H]12 29484961 ZIWMHGGUIBMSBX-SSFWZECJSA-N 420.546 3.780 30 1 HHEF COc1ccc(Nc2ncc(/C(O)=N/CCN3CCOCC3)c3ccccc23)cc1 34861474 ZOYKOKXYJHZDFW-UHFFFAOYSA-N 406.486 3.624 30 1 HHEF C=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40440196 LVDQGLPGMOTVSL-ZGIWMXSJSA-N 418.603 3.565 30 1 HHEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ncccc4F)o3)CC2)c1 73274521 PDQZLUGMBOOTEM-UHFFFAOYSA-N 403.457 3.692 30 1 HHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(O)cc5)CC4)[C@H]3C[C@H]12 82051555 XBHYEJYPVMKOFF-BBPVLXATSA-N 410.558 3.828 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c2ccccc2n1 587889658 RMKQFCQQIGGLQG-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCF)c1 1772615774 XMYYXMHBWUKMQH-PDGJWGCVSA-N 419.566 3.562 30 1 HHEF CCOc1ccc(C/C(O)=C2\C(=O)CC(C)(C)C\C2=N/CC(=O)O)cc1OCC 1779851144 SJKVBTSRVMFPJD-VZRLDNJWSA-N 403.475 3.753 30 1 HHEF Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C#N)cc2)n[nH]1 1857602679 HPVKTUBKARWWBF-QZTJIDSGSA-N 416.485 3.618 30 1 HHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(COC(C)=O)[C@@H]1CCC1=CCOC1=O 2356379474 WAOFSTKMJKTVNJ-DAVBRLECSA-N 404.503 3.745 30 1 HHEF O=[N+]([O-])c1ccccc1/C=C/C(O)=N/S(=O)(=O)c1ccc(Br)cc1 46709055 LLJLRBOCFLVAEQ-BJMVGYQFSA-N 411.233 3.716 30 1 HHEF NC(=S)NN=C(c1ccc(Br)cc1)c1ccc(Br)cc1 45372771 FPBINNFTNQSQFI-UHFFFAOYSA-N 413.138 3.797 30 1 HHEF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 96941763 MOYJDVLMCUPZOS-ILWGZMRPSA-N 422.525 3.674 30 1 HHEF COc1cc(C(=O)O[C@H]2CC(C)=CC(=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 238763412 AAMGTTAZIKVMCG-CVNLYIMZSA-N 402.487 3.649 30 1 HHEF C/C(=N\Nc1ncc[nH]1)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1 95920526 ZRMHKCSZOJQCBI-BRJLIKDPSA-N 403.402 3.888 30 1 HHEF in-vitro Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 13490340 DHZSRYYUAYXLLX-OXJNMPFZSA-N 419.481 3.617 30 1 HHEF CCCN1C[C@@]2(C)O[C@@](C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169723824 CWZYJMIJAZGCAK-BGYRXZFFSA-N 421.419 3.965 30 1 HHEF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCC#N 4152792 WRTQSWLTGJWUDM-UNMCSNQZSA-N 407.470 3.606 30 1 HHEF O=C(NO)[C@H](Cc1ccccc1)C(=O)N(CCc1ccccc1)Cc1ccccc1 35269794 PQZSZTWFWIQBGX-QHCPKHFHSA-N 402.494 3.622 30 1 HHEF in-vivo 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3.971 30 1 HHEF Cc1cc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)nn1C 254128353 LWPHEGPKWIUWHE-WGSAOQKQSA-N 400.910 3.866 30 1 HHEF COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)c2ccc(-c3ccccc3)cc2)cc1 29401777 OUYWTARRIITHBX-OAQYLSRUSA-N 411.479 3.773 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(C)c(C)c2)nn1C 103207862 NAGYZOZLEWLDDB-YYDJUVGSSA-N 407.470 3.806 30 1 HHEF CC(C)[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@H](S)CCc1ccccc1 253637898 MRMCDOJCJDRNSO-NJYVYQBISA-N 415.555 3.708 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)c3c(O)ccc(O)c32)N1 587826390 APUOKTFQCSYGLF-AYLIAGHASA-N 404.235 3.530 30 1 HHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@H]1[C@H](OC(C)=O)C(C)(C)O[C@H]1O2 2356526537 BICKLHZENLKHGI-ACIOBRDBSA-N 424.449 3.840 30 1 HHEF CC(=C[C@H](O)[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 2356571874 HDGOYEAHQQCXLC-IJUWTQQRSA-N 400.559 3.713 30 1 HHEF C=C(C(=O)O)[C@@H](C)CCC(C)=CCCC(=CCCC(=CCO)CO)COC(C)=O 2356641431 PIUYIJJDDFMMLN-SFHVURJKSA-N 408.535 3.951 30 1 HHEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1c1ccccc1 45496401 GSSMRNOUSDSJMX-XXBNENTESA-N 424.472 3.504 30 1 HHEF O=S1(=O)C(/C=N/C[C@@H]2CCCO2)=C(O)c2sccc2N1Cc1ccc(F)cc1 103536972 GSIZLLQAPRBFEX-FPQGOQEYSA-N 422.503 3.714 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(I)c1)O2 587387587 VAKFFUUFWYGCRE-SFHVURJKSA-N 418.234 3.956 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1[N+](=O)[O-] 587894627 SBVWAXQXZJSLEI-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C 587918308 LVCZHDKLOFFNLO-UHFFFAOYSA-N 421.902 3.523 30 1 HHEF CCCSc1nc(N/N=C(\C)c2ccccc2O)c2nnn(Cc3ccco3)c2n1 1772630923 FHCNXUVDJHOMTI-YDZHTSKRSA-N 423.502 3.906 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCCC3)cc2)nc1C 1857564478 FAQXEEQSNJUUEZ-YZSQISJMSA-N 408.575 3.553 30 1 HHEF CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCCN 43834838 RAFVUWAINIGZCR-VXKWHMMOSA-N 424.674 3.861 30 1 HHEF CO[C@@](C)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 146916333 MKLACSDZWWVYPW-HSZRJFAPSA-N 416.493 3.921 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccc(O)nn2)c1 587881988 IOZXAHUUKMMHJK-UHFFFAOYSA-N 412.276 3.866 30 1 HHEF COc1ccc(C[C@@H]2CCCN2C[C@@H](O)COc2cccc(Cl)c2C#N)cc1 6717362 OWPWXVYUGNDDCY-ZWKOTPCHSA-N 400.906 3.667 30 1 HHEF CC(C)/C(=C/C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)O 28252797 VUMSLXIIYDFRAI-QMJOVRGKSA-N 400.475 3.840 30 1 HHEF C[C@]12CC[C@H]3[C@@H](C[C@H](CCO)[C@H]4C/C(=N/O[C@@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O 49863803 KTUBRKHECFKGTP-YTFIHYEWSA-N 416.606 3.941 30 1 HHEF CC1=C2OCCCCCCN3C(=O)[C@@](O)(c4cc(Cl)ccc43)[C@@]2(C)SC1=O 71318153 XSYFTMLNECESQV-PMACEKPBSA-N 407.919 3.771 30 1 HHEF CC(C)C[C@@H](N[C@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N 82110478 VPRPGHWVFIVNRD-ZIAGYGMSSA-N 406.246 3.697 30 1 HHEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1 95598043 PSZLAWAZKWDWEL-WJNWYLSZSA-N 403.885 3.866 30 1 HHEF COC(=O)C1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883719 UOGJLFOTGOFSGO-UHFFFAOYSA-N 416.304 3.908 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)[nH]c2ccccc12 587889187 SZPDNNUQCWGHHC-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S(C)(C)=O)c2)c1 1772590030 HGJSLQXBCKJGHL-UHFFFAOYSA-N 421.478 3.503 30 1 HHEF COC(=O)COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 1911572500 XAYVNUAITDJXHA-FAPWFYFZSA-N 410.422 3.690 30 1 HHEF C#Cc1ccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1 28868945 XENOVTACOQTPTE-UHFFFAOYSA-N 402.325 3.527 30 1 HHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NCc2ccccc2)no1)NO 34296594 IXUAWIOCMPIPOM-GOSISDBHSA-N 414.506 3.729 30 1 HHEF COCCN/C(CCCCCCCCCCCC/C(=N/O)NCCOC)=N\O 45299789 PGVMSLGUOUGYJW-UHFFFAOYSA-N 402.580 3.715 30 1 HHEF CCCN1[C@H](CO)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CNC(=O)C1CC1 95871845 YZKRLQGVZDRJFL-ISJGIBHGSA-N 408.586 3.683 30 1 HHEF N#CC1CCN(c2cc(F)cnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168760 UBZFFTMNULXSHY-UHFFFAOYSA-N 403.461 3.776 30 1 HHEF N#Cc1ccccc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173162 YEMIBPIHXJPXFE-UHFFFAOYSA-N 411.509 3.911 30 1 HHEF N#Cc1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586945054 CGZYHPBRVNIQBT-UHFFFAOYSA-N 400.510 3.703 30 1 HHEF COCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894137 AWRWSAKXETZMKN-UHFFFAOYSA-N 410.272 3.868 30 1 HHEF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC4CC4)cc3C#N)C2)cc1 1772622101 LQIBCYNVDIAOHP-HJPURHCSSA-N 405.498 3.954 30 1 HHEF C=CCc1ccc(OCCCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)c(OC)c1 1857645061 CVUPZZDOWAGIFK-UHFFFAOYSA-N 408.458 3.983 30 1 HHEF CCN(CC)CCn1c(C[C@@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(/C=C/C(=O)NO)ccc21 101441786 JKSYLHAZXRHNDG-SJSPITGESA-N 410.562 3.875 30 1 HHEF CCC[C@]1([C@H](NC(=O)OC(C)C)C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49088316 JNWZABYBURYMIC-KNQAVFIVSA-N 413.474 3.504 30 1 HHEF C=C(C)[C@@H](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 220559274 PSERSZMIRDCBTP-QIMJAQIVSA-N 414.542 3.934 30 1 HHEF N#Cc1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OC1CCOCC1 146495594 SPZBXBBBJTWZTI-UHFFFAOYSA-N 402.454 3.809 30 1 HHEF O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)nc1)c1ccccc1 95576478 UYEJLPSWVRQELQ-IBGZPJMESA-N 422.872 3.600 30 1 HHEF COC1=C(OC)[C@]23C(=CC1=O)C[C@H](C)[C@]2(C)Cc1cc(OC)c(OC)c(OC)c13 299846772 YAXSPAFKCPLUNJ-PVKVWUIVSA-N 400.471 3.566 30 1 HHEF CC(C)C/C(=N\NC(=S)NNC(=S)Nc1ccccc1Cl)c1ccccn1 13650691 DQYFSIKPJZNSGL-CJLVFECKSA-N 420.995 3.851 30 1 HHEF CO[C@@H]1[C@H]2c3ccccc3[C@@](C#N)(Cc3ccc4c(c32)OCO4)N1C(=O)c1ccccc1 105483524 JYWSNCCKKCAJKK-DFCKQENNSA-N 424.456 3.951 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COP(=O)(O)O 118932606 TTXFELVYOOENNS-YFWFAHHUSA-N 410.447 3.813 30 1 HHEF Nc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587878247 UBOJYINIYIOFHJ-UHFFFAOYSA-N 412.660 3.848 30 1 HHEF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1)c1ccccc1 2356824746 GYGMIWBOBJSILM-MIZPHKNDSA-N 403.530 3.527 30 1 HHEF CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 13531453 BHCRZOUPEFVWHZ-OAQYLSRUSA-N 412.511 3.561 30 1 HHEF N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc2c(c1)OCCO2 40847961 IWDIDFJBFPHIIO-UHFFFAOYSA-N 402.435 3.702 30 1 HHEF O=C(/C=C/c1ccc(CNCCc2c(-c3ccccc3)nn3ccccc23)cc1)NO 72114735 ONFHYZFLYSWGHO-BUHFOSPRSA-N 412.493 3.852 30 1 HHEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc(N)cc1 98085350 SCXPEWWXJOAJKY-MDZDMXLPSA-N 408.498 3.910 30 1 HHEF O=Cc1cc(C(F)(F)F)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891876 QVJZISCGOORKEO-UHFFFAOYSA-N 415.198 3.930 30 1 HHEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3[C@H]1Nc1cc(OC)ccc12 2356459933 FCEVLFGWAZSGTN-CKUXNOBLSA-N 403.482 3.764 30 1 HHEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 2356654221 XNWFPHBQHHJSBX-GRWPPQCHSA-N 424.493 3.808 30 1 HHEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)c1 100446287 PAKUTJFIUPQBON-GOBJLOIFSA-N 404.422 3.695 30 3 HHEF O=C(CCCCCCC(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1)NO 29069638 QWGBIRYNINWQMY-UHFFFAOYSA-N 407.474 3.719 30 1 HHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95668190 KMTCVIQCKHHAAO-RJGXRXQPSA-N 408.523 3.685 30 1 HHEF CC1=N/C(=C/c2ccccc2Cl)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103197212 IIFWMCVVBLEHET-JGYDOUFFSA-N 411.918 3.703 30 1 HHEF CCCCCCCCn1nncc1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169325250 KVRFYKQLKVJPIG-NRFANRHFSA-N 418.492 3.639 30 1 HHEF CN1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCc2ccccc2CC1 201230157 GAHLGGUECLVMPL-MHZLTWQESA-N 409.533 3.552 30 1 HHEF CC(C)(C)C(=O)C[N@@+]1(C)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 253686543 XGZBYKQDOKYZIP-MNNSJKJDSA-O 420.577 3.790 30 1 HHEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C#N)c2c1 587619257 FIPWLBPXWWVNSD-UHFFFAOYSA-N 422.369 3.695 30 1 HHEF O=C(O)c1cccc(-n2c(/C=C/c3ccc(C#CCO)cc3)nc3ccccc3c2=O)c1 653876668 NQHLNMWAZZMFQH-CCEZHUSRSA-N 422.440 3.598 30 1 HHEF Cc1nnc2n1-c1sc(C#CC3CCNCC3)c(Cc3ccccc3)c1COC2 1857596092 YRORXRMHHAQYFT-UHFFFAOYSA-N 404.539 3.609 30 1 HHEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCC3CCCC3)nn2)O1 40936251 BYLAPOOLXYTJNH-PJIZGREPSA-N 412.578 3.967 30 1 HHEF CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc([N+](=O)[O-])cc1 143720388 YWPDQWKIGFBPEN-HXUWFJFHSA-N 405.410 3.603 30 1 HHEF COC(=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 253637026 APDAVSRBGOMGNO-XHJAOEFESA-N 410.510 3.625 30 1 HHEF O=C(O)CCc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893750 BNCUCHSRYODPFF-UHFFFAOYSA-N 408.256 3.860 30 1 HHEF O=C(O)/C=C/c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894569 PIOLGOMFGXFAIP-XBXARRHUSA-N 406.240 3.941 30 1 HHEF COc1cc(C(=O)O[C@@H]2[C@H](C(C)C)[C@H](O)CC(C)=CCC[C@@]3(C)O[C@H]23)ccc1O 2356629454 FVUUXERWFLENPG-MYRUNHTGSA-N 404.503 3.847 30 1 HHEF CC1=CC(=O)[C@@H]2C(CO)=CC[C@@H]3[C@H]([C@H](C)C=C[C@H](O)C(C)(C)O)CC[C@@]3(C)C[C@H]12 2356803887 XNUYGVJVLYMPBR-PLUPJUDLSA-N 402.575 3.817 30 1 HHEF C=CCCCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356812194 BIJYZCMKGFFZNU-ISKFKSNPSA-N 419.658 3.929 30 1 HHEF C[C@@H](Nc1ccc(S(=O)(=O)N=C(N)N)cc1)c1c2ccccc2nc2ccccc12 17193364 HRIGVAWMROYHFD-CQSZACIVSA-N 419.510 3.523 30 1 HHEF CC1(N[C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)CC1 222978658 QLIZQVVRPVGNTO-SKDZVZGDSA-N 412.925 3.754 30 1 HHEF CC(C)(COC(=O)c1ccc2c(c1)OCO2)CC1=C(O)C(=O)c2ccccc2C1=O 14454969 QWHPVCGUVBLEQF-UHFFFAOYSA-N 408.406 3.880 30 1 HHEF biogenic,in-vitro COc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1 14972149 MBRJRDMYBURHPH-UNMCSNQZSA-N 423.513 3.587 30 1 HHEF 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@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 169668952 JWKHZEAVVLNPDQ-VAMLIGRCSA-N 418.530 3.615 30 1 HHEF in-vitro Nc1cc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587892411 GXKWXBQJUZUPGG-UHFFFAOYSA-N 402.203 3.700 30 1 HHEF COC(=O)c1ccc(F)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894724 XMJCRCMXFJRYLS-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF N#CC[C@@]1(c2ccc(-n3cccn3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731795 UPXBMKQERWBRGQ-CTNGQTDRSA-N 410.399 3.675 30 1 HHEF CC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N(O)[C@@H](C)C(=O)N2O)cc1 4773115 JIGPABZIAJWQNM-MSODBRDKSA-N 400.475 3.937 30 1 HHEF C#CCOc1ccc(CCNC(=O)[C@H](OCCF)c2ccc(Cl)cc2)cc1OC 43119429 PBESQBMFXPVDME-OAQYLSRUSA-N 419.880 3.747 30 1 HHEF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)[C@H](C)C#N)cc3)C2)ccn1 261187587 XYNWQECGIKNKPS-KGVIQGDOSA-N 422.529 3.863 30 1 HHEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 299809000 FVXCHGXMWWPROL-RUODCPFZSA-N 420.521 3.576 30 1 HHEF CC(C)(C)NC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587889338 XYURMIRFVOBYFA-UHFFFAOYSA-N 418.324 3.627 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C2OCCO2)ccc1F 587894539 OAVHCVJWWHQNAT-UHFFFAOYSA-N 408.256 3.888 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](c2c(F)cc(C#N)cc2F)c2scnc2C[C@@H]1C(=O)O 963151525 SZKHTFDKLXIQIV-HIFRSBDPSA-N 421.425 3.629 30 1 HHEF Cc1cc(C)c(S(=O)(=O)NCC2CCC(/C(O)=N/C[C@@H]3CCCO3)CC2)c(C)c1 2938313 APPOZHKAHQTLDP-MHJFOBGBSA-N 422.591 3.832 30 1 HHEF O=S(=O)(/N=C(\NO)Nc1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1 5940838 KYILXLVCXMKUDB-UHFFFAOYSA-N 408.892 3.599 30 1 HHEF C[C@@H]1O[C@@H]1[C@@H]1C[C@@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@H]21 17139222 WXWHMKSLXWIAKN-CUNUVMRUSA-N 404.098 3.636 30 1 HHEF biogenic O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C/C(O)=N/C[C@@H]1CCCO1 34861058 HXZGKFRWAPGELY-KRWDZBQOSA-N 411.889 3.660 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@H]3CN(Cc4ccncc4)CCCCN3[C@H]2CO)cc1 95874720 DZJAPIIKSITLQC-UODIDJSMSA-N 403.570 3.658 30 1 HHEF CN(C)CCCCN1c2ccc(/C=C/C(=O)NO)cc2N[C@H]1CCc1ccccc1 169684416 QDOBHUNTMOPFIO-MEWQITQSSA-N 408.546 3.738 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O 473171630 TZYMECIYSLSUBI-JMIUGGIZSA-N 413.376 3.516 30 1 HHEF C#CCN(Cc1nc2c(N)ccnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193824 SGXTXGAQJNBZOH-UHFFFAOYSA-N 423.476 3.924 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@]1(C)Oc3cc(O)c4c(c3C[C@H]12)C[C@@H](O)CC4=O 2356536503 LLZGCNVJOFHLTD-WZSWLMLMSA-N 410.510 3.773 30 1 HHEF C=C(C(=O)O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H]2C 2356646916 UAMUYXWJNMHHRV-CJQXXLRKSA-N 414.498 3.540 30 1 HHEF COc1ccc(-c2ccc3c(n2)CCCN3S(=O)(=O)c2ccc(C#N)cc2)cc1 199726182 BTIKKRNCRCHJCQ-UHFFFAOYSA-N 405.479 3.770 30 3 HHEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(C(C)C)cc2)cc1OC 29126322 GYXMVDQNCUGYOJ-VWLOTQADSA-N 419.521 3.880 30 1 HHEF C=CCOC[C@@H](O)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 84489094 WPDCPSIIDKVKBZ-XZOQPEGZSA-N 400.950 3.611 30 1 HHEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H]4OCC[C@H]24)[C@]13C(=O)O 100996639 RRMMTQWCDYUJSO-IKZOIRFMSA-N 413.514 3.660 30 1 HHEF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 2356535821 KFWUMUIZJNXREJ-WMTXJRDZSA-N 417.557 3.522 30 1 HHEF CCN(CC)CCn1c(C[C@H]2C[C@@H]3CC[C@@H]2C3)nc2cc(/C=C/C(=O)NO)ccc21 101441789 JKSYLHAZXRHNDG-VAHOFVGSSA-N 410.562 3.875 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(C)c(-c2ccc(C)cc2C)nn1C 103167085 ZCQLPVIWGIWMMS-HPNDGRJYSA-N 420.513 3.688 30 1 HHEF NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CN2 29126375 WXUABIJHQBGCMI-UHFFFAOYSA-N 411.505 3.738 30 1 HHEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@]1(C)C[C@@H]3O 2356775053 GRCJEWWUGQRHKO-OLNFLCPGSA-N 414.542 3.613 30 1 HHEF Cc1cc(N[C@H](CCCCNCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc(C)c1F 64512702 UVKRJBLKXFSHCX-LJQANCHMSA-N 418.469 3.597 30 1 HHEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)c1 95584633 UERADRDLUYGQPV-LJQANCHMSA-N 415.497 3.552 30 1 HHEF N#Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586943816 GEOLOMYKRFJNNW-UHFFFAOYSA-N 408.508 3.684 30 1 HHEF C=CCNS(=O)(=O)c1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587532393 MKCLXQREKYYCSE-HSZRJFAPSA-N 411.523 3.910 30 1 HHEF O=C(O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894696 WDVHOYYYABTYND-UHFFFAOYSA-N 408.256 3.860 30 1 HHEF N#C[C@H](c1ccccc1)N1CCc2ccccc2C12CCN(C(=O)c1cnccn1)CC2 963189091 LIEZBTXCOVBZIF-XMMPIXPASA-N 423.520 3.731 30 1 HHEF N#Cc1c(-c2ccc(Br)cc2)nc(SC[C@H]2CCCCO2)[nH]c1=O 103219098 YFPIWRGLNQLULP-CYBMUJFWSA-N 406.305 3.732 30 1 HHEF C#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N 40979987 LKUSYUYBQDJFNA-UHFFFAOYSA-N 422.391 3.606 30 1 HHEF NC(N)=N/N=C1\c2cc(Cl)cc(Cl)c2C[C@@H]1Sc1nc2ccccc2[nH]1 43080211 FRVIBVNXVXVACE-CXQBGCSHSA-N 405.314 3.564 30 1 HHEF Cc1c(-c2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)on2)cnn1C 587876318 CHAWQTZLAOOHDU-UHFFFAOYSA-N 417.296 3.595 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(CN2CCOCC2)c1 587897746 RVUDLVMRUIGDCD-UHFFFAOYSA-N 423.365 3.598 30 1 HHEF N#Cc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107390 JPSVLHZXLZNJEA-MRXNPFEDSA-N 420.416 3.979 30 1 HHEF C=CCNC(=S)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587670123 OFUBTCXXCGUMTI-UHFFFAOYSA-N 408.527 3.524 30 1 HHEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])cc1O 168173980 MPKKRDGVXMKUFQ-SXFWLWNESA-N 410.426 3.630 30 1 HHEF CC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3 28867355 DWRHTOHMXSRYOO-HXUWFJFHSA-N 401.466 3.617 30 1 HHEF CC1(C)[C@H]2CC3=C(CCCCN=C(N)N)C(=O)C[C@]31[C@H](C1CCCC1)[C@@H](CO)C2 85549630 UWOGDYITSPMEPH-TYQZJNGASA-N 401.595 3.551 30 1 HHEF biogenic,in-vitro CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4OCC[C@H]24)[C@]13C(=O)O 195058753 RRMMTQWCDYUJSO-NHPQTESJSA-N 413.514 3.660 30 1 HHEF COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(C2CC2)n1 1772644968 PYHYFXUZMSOPCS-RDTXWAMCSA-N 406.486 3.615 30 1 HHEF COc1cccc(-c2ccc3ncc(-c4cccc(/C(O)=N/CCN(C)C)c4)n3n2)c1 82082901 ZNMIZPMBFDXWFP-UHFFFAOYSA-N 415.497 3.938 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3c(o1)C(=O)C(Br)=CC3=O)O2 587371536 GJKLTSFKQCMFRN-LJQANCHMSA-N 416.227 3.709 30 1 HHEF C[S@@](=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 6067533 ADVFYBFTUKGFGC-PPVAFCDMSA-N 404.572 3.951 30 1 HHEF Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccccc3Cl)SC(=O)NC2=O)cc1 26024565 XAIFRHNINBJZAI-IBGZPJMESA-N 419.911 3.543 30 1 HHEF C[C@](CCc1ccc(OCCCC2CCCCC2)cc1)(C(=O)NO)S(C)(=O)=O 169686597 PAAIZSKYFMDNAM-NRFANRHFSA-N 411.564 3.667 30 1 HHEF COC1=CC(=O)c2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600227 NBRYNBIKCPMAFN-ZJSXRUAMSA-N 400.386 3.976 30 1 HHEF COC(=O)C(C)=C1C[C@@H]2[C@](C)(CCCC(C)=CC1=O)[C@H](OC(C)=O)C[C@H]1O[C@]12C 2356312884 MJVAAUFUSYYHSA-UJNULRONSA-N 404.503 3.681 30 1 HHEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 5500306 UCDUEWRTJNDUNP-IUROXWAKSA-N 420.546 3.551 30 1 HHEF COc1cc2ncc(C#N)c(NCc3ccc(OC)c(OC)c3OC)c2cc1OC 26503409 ZDMBZVNYCRFBFZ-UHFFFAOYSA-N 409.442 3.762 30 1 HHEF C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)C[C@H](O)C[C@]2(C)[C@H]1CC/C(C)=C\COC(C)=O 40845765 XVUCUMWDJSQNSS-ZWZXQTEUSA-N 422.562 3.560 30 1 HHEF C=CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587880999 IXTWREJZDXUUFB-UHFFFAOYSA-N 404.293 3.761 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]cc(C(=O)O)c2c1 587886124 CVXZHCMOTQHEPD-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF Nc1ccnn1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897786 UTTXTUMMOUMCPV-UHFFFAOYSA-N 419.337 3.592 30 1 HHEF N#Cc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C#N)cc4)cc3)cc2)cc1 13837787 BXKYYQLPPZJVIN-UHFFFAOYSA-N 416.528 3.887 30 1 HHEF C=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O 33503982 REDVWPQXGVFYQX-AYQBYMDZSA-N 416.514 3.727 30 1 HHEF biogenic CO/N=C1\C[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 49863785 HUYJGZZXYYUMQW-NNOWQFFHSA-N 415.578 3.945 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 238748053 XNWFPHBQHHJSBX-WCXVEBORSA-N 424.493 3.808 30 1 HHEF COc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587891702 FAQJHGXNQNUYER-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF COC(=O)Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893876 ILUAMBHXHVDDHE-UHFFFAOYSA-N 408.256 3.558 30 1 HHEF COC(=O)c1sc(Cl)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897734 RIAKOKIWWGWXKX-UHFFFAOYSA-N 417.701 3.600 30 1 HHEF CCCCCCCCCCC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)[C@@H]1CCNC(=N)N1 2356293915 QTZSUYWAAZZZDE-PMACEKPBSA-N 416.590 3.821 30 1 HHEF CO[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 2356429792 IFFRMUPHOJDCJS-QPPNLWFCSA-N 404.503 3.697 30 1 HHEF 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 49803476 JXUTYNXKBDFIQU-FDPYSRIESA-N 403.567 3.932 30 1 HHEF CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1 96272691 BMNOHQHPZFGTJI-UHFFFAOYSA-N 407.879 3.790 30 1 HHEF N#Cc1ccc(F)c(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1 144246562 CGKKVDNBOLZJFA-UHFFFAOYSA-N 416.460 3.709 30 1 HHEF C=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCCc3nc(C)c(C)cc32)[C@@H](CO)O1 254047088 KCMCPGGHWKQIKT-FGCOXFRFSA-N 413.562 3.884 30 1 HHEF CN(C)C(=O)c1ccc(N(Cc2ccc(C#N)s2)C(=O)c2ccc(O)cc2O)cc1 1857575499 XTPBKJJFRXGTTG-UHFFFAOYSA-N 421.478 3.580 30 1 HHEF Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl 1857635289 ZFSDZECFUXGARZ-UHFFFAOYSA-N 411.815 3.522 30 1 HHEF CC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 4092960 MVBXHMPGMKYCAA-KMDXXIMOSA-N 407.466 3.814 30 1 HHEF N#Cc1c(N)nc2sc(C(=O)c3ccccc3[N+](=O)[O-])c(N)c2c1-c1ccco1 35087252 MDIXPTAOJBQIHV-UHFFFAOYSA-N 405.395 3.732 30 1 HHEF N#Cc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 95581327 IGVGYFQTBYXDOX-HXUWFJFHSA-N 424.508 3.805 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCOCC2)c1 587882401 YGAZICACLDRWHQ-UHFFFAOYSA-N 403.309 3.540 30 1 HHEF CCN(CC)C[C@@H](O)CN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 169307354 CKWINHVFRAKIDF-FTDRTQEQSA-N 409.555 3.993 30 1 HHEF C=C(C)N1C(=O)N(C(=C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 26575672 UGIQVPANQLCVSP-LWSSLDFYSA-N 406.526 3.736 30 1 HHEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2cc(OC)c(OC)cc21 96908681 XPSQCWMNHKAUMA-UHFFFAOYSA-N 413.499 3.979 30 1 HHEF C=CCOc1cccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nccs2)c1 169688634 GNXXQDYASXSSDK-MSOLQXFVSA-N 422.462 3.765 30 1 HHEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12 238760695 GCDJINODTXYWBW-ONHOKENFSA-N 400.427 3.521 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc([N+](=O)[O-])c1C=O 587876776 MIWQVYFFRKIRSR-UHFFFAOYSA-N 405.237 3.733 30 1 HHEF CC(C)=C1NC(=O)C(=C(C[C@H](C[C@H](C)O)Nc2ccccc2)Nc2ccccc2)C1=O 1857643935 RJBULPYANXVLTP-PXNSSMCTSA-N 419.525 3.987 30 1 HHEF CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 1857775161 BYSNWJTWRCUDRH-OAQYLSRUSA-N 419.437 3.701 30 1 HHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)n2cccc2)CC1 13833362 QQWPXWVXKHXWHV-RPWUZVMVSA-N 413.525 3.580 30 1 HHEF CCN(CC)CCCNC[C@@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1 28891071 WIJGEJSINBRGCV-WOOPDLCSSA-N 410.558 3.644 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@@]12O[C@H]1CCC2=O 118930150 XMCIJGUGZUPBQT-XKCNJLSASA-N 412.526 3.931 30 1 HHEF COc1cc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587878074 NDOGBHSZPWMUMM-UHFFFAOYSA-N 406.265 3.719 30 1 HHEF Nc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1Cl 587890157 SEZZYNJLIBLMCK-UHFFFAOYSA-N 403.096 3.988 30 1 HHEF C=CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(C(C)C)ncc3F)C2)cc1 1772597539 RDLMLJKLVNLXNM-QFBILLFUSA-N 412.509 3.803 30 1 HHEF N#Cc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)cc1 1857574200 RGHRCIQSZKIKQJ-UHFFFAOYSA-N 421.464 3.944 30 1 HHEF O=C(/C=C/N1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(O)cc1O 45387250 JDKCDCGDYFIIPH-JXMROGBWSA-N 418.287 3.540 30 1 HHEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95667108 AIULFUOHNRRCAM-GIFXNVAJSA-N 400.453 3.914 30 1 HHEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1Cl 587878153 PGWJVGYREBPKBT-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccnc(O)n2)c1 587882362 WFNHBUZZVHUOGG-UHFFFAOYSA-N 412.276 3.866 30 1 HHEF N#Cc1nc(C(=O)N[C@@H]2CCC[C@H]2C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 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COc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(F)cc2)cc1 59264801 CUZMCSJFSVJWBY-HYARGMPZSA-N 420.440 3.810 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H](CO)N1C(=O)C1CCCC1 95897520 KVLHDRLTOSZCLN-HJOGWXRNSA-N 402.469 3.595 30 1 HHEF CCOC(=O)C1=C(Nc2ccc(Br)c(C(F)(F)F)c2)SCC1=O 101701220 HPYPYNNQAGZUPA-UHFFFAOYSA-N 410.211 3.970 30 1 HHEF O=C(/C=C/c1ccc(O)cc1O)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1 137971743 USOJVQHHVSFWBO-UUILKARUSA-N 411.435 3.500 30 1 HHEF CC[C@H](C)N1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 205939374 GJSSQXCUVKIECA-JJRCMPOQSA-N 419.569 3.730 30 1 HHEF O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1 299857218 DXHNHUQTOPCXAG-SNTPLNSLSA-N 405.381 3.956 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@@H]1C[C@@H]1C(=O)O 587879244 NBVUCWAJSSQQJS-ROUUACIJSA-N 402.277 3.892 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(/C=C2/SC(=O)NC2=O)cc(OC)c1O 587920101 ABRKKKQLVRRQNX-RQZCQDPDSA-N 415.854 3.787 30 1 HHEF C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c3c(c2)OCO3)c(OC)c1 2356429603 BKBJBGBNWACESC-ZUOKHONESA-N 402.443 3.671 30 1 HHEF CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(C)=O 2356615318 FJGALZUGXOGTLF-GBQORIIZSA-N 402.531 3.772 30 1 HHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)o2)cc1 100447139 DGZUJAQGNRHBLE-UPHPYTHYSA-N 411.454 3.587 30 3 HHEF CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1 169310063 QVUXOPLABYBCLI-UHFFFAOYSA-N 409.442 3.775 30 1 HHEF COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 587874547 BBLZFOFLMIVSBE-UHFFFAOYSA-N 407.253 3.815 30 1 HHEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)c3ccoc3)[C@@H]12 2356655446 GCDJINODTXYWBW-IYWMVGAKSA-N 400.427 3.521 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2/C3=N/O)O1 101152283 ZGTMNDMFHPTEJY-RLFQKBJOSA-N 409.438 3.699 30 1 HHEF N#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95667954 AIULFUOHNRRCAM-ARNLJNQMSA-N 400.453 3.914 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(CC2CC2)cc1 95584300 YZDILRGUICWPFW-UHFFFAOYSA-N 412.496 3.955 30 1 HHEF COc1ccc([N+](=O)[O-])cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874604 CVABATVXNSZGDZ-UHFFFAOYSA-N 407.253 3.815 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ncc([N+](=O)[O-])cc1I 587918024 YBNXVTDKFTZISC-UHFFFAOYSA-N 414.586 3.656 30 1 HHEF Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cccc(c45)C3=O)c2=O)cc1 169325768 WOPMMEIHKMAGPH-DHRITJCHSA-N 410.433 3.566 30 1 HHEF C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1cccc(O)c1n2C 238732073 YYNMCGCOJLTCKR-GOSISDBHSA-N 409.482 3.797 30 1 HHEF N#Cc1cc(Br)c2[nH]c(-c3cnn4cc(Br)cnc34)nc2c1 587006665 QBMIHXUAGJUPPC-UHFFFAOYSA-N 418.052 3.669 30 1 HHEF COc1cc2c(cc1OC)[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)o1)N(C)[C@@H](C)C2 962639481 WHHZVUZHEKBPQU-QKKBWIMNSA-N 413.323 3.562 30 1 HHEF Cc1c(O)ccc2c1[C@](c1ccc(C#N)cc1)(c1ccncc1Cl)N[C@H](C(=O)O)C2 963475065 ZTKBUWCJTYOCJT-CVDCTZTESA-N 419.868 3.512 30 1 HHEF CCNCCNc1cc(-c2ccc([S@@](C)=O)cc2)c(C#N)c2nc3ccccc3n12 1772651229 YVTQNEUYVHFOHJ-SSEXGKCCSA-N 417.538 3.785 30 1 HHEF CC(C)N1CCC(N=c2nc(C3CCCCC3)[nH]c3cc(C#CCN)c(F)cc23)CC1 1857601188 BZHUDBDRJPBMIQ-UHFFFAOYSA-N 423.580 3.833 30 1 HHEF CCCCCCCC[C@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1c[cH-]c(=O)nc1 2356289670 YYJBLLWSLAGCBZ-GOSISDBHSA-N 417.574 3.734 30 1 HHEF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(C#N)cc(Br)c2[nH]1 587193960 JZVWOXSXRAZKIW-CYBMUJFWSA-N 422.327 3.715 30 1 HHEF COC(=O)C1=CC(C)(C)C[C@@H](C/C=C/C[C@@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772581605 UXVIITRHZWCILK-XLBHYRNJSA-N 416.514 3.752 30 1 HHEF O=C(/C=C/c1ccc(O)cc1O)c1ccccc1NS(=O)(=O)c1cccc(O)c1 150146967 QCCKVAAIPICDCP-PKNBQFBNSA-N 411.435 3.500 30 1 HHEF COc1cccc(/C(=N\OCCN2CCC[C@@H](C(=O)O)C2)c2sccc2C)c1 13799999 PWZWURZBVRTEJX-QGSQVHNNSA-N 402.516 3.631 30 1 HHEF COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3cccc(O)c3)c2C#N)cc1 45495119 LRKTWIAFKYUMGZ-UHFFFAOYSA-N 402.435 3.718 30 1 HHEF C[C@]1(O)C[C@@H](c2nc(-c3ccc(/C(=N/O)c4ccccc4)cc3)c3c(N)nccn32)C1 100618812 MHHVSEWXDCDMHY-KXTLGEJUSA-N 413.481 3.834 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C)C=C[C@@]2(C(C)C)CC1 101915626 OQHKXBZYZAUOGD-BZFNEIMOSA-N 401.576 3.886 30 1 HHEF Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1 113386026 KEADGKSQIBFYEE-UHFFFAOYSA-N 406.453 3.974 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(O)nn2)cc1 587883635 QAFAMFLGMZNENM-UHFFFAOYSA-N 412.276 3.866 30 1 HHEF CC1(C)CCC[C@]2(C)[C@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@@]2(O)CCC1=CC(=O)OC1 2356773268 VCZAUCNWDHERIU-NHIPYZFOSA-N 414.542 3.933 30 1 HHEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1 13582484 XBNXSLUDGIRCOM-UHFFFAOYSA-N 402.498 3.913 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95897521 KVLHDRLTOSZCLN-VXNXHJTFSA-N 402.469 3.595 30 1 HHEF C#Cc1cn2c(-c3ccc(C(=O)NCC)c(C)c3)cnc2c(NCCC(F)(F)F)n1 199093392 VPJBMBIMMBMVTG-UHFFFAOYSA-N 415.419 3.800 30 1 HHEF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C#N)cc(Cl)c4[nH]3)CC2)cc1 586954873 JKOVLULWJMTMGT-UHFFFAOYSA-N 414.918 3.965 30 1 HHEF COC(=O)c1cc2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2cc1OC 587231029 QOHVDGSFLFHXMV-UHFFFAOYSA-N 413.437 3.904 30 1 HHEF COc1cccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/NC(=N)N)s3)cc2)c1 1857551883 RKHKUQGOGYWKQJ-CVKSISIWSA-N 403.511 3.734 30 1 HHEF O/N=C1C(=C/c2ccc3c(c2)OCO3)/CCC[C@@H]/1[C@@H](NO)c1ccc2c(c1)OCO2 5891886 QKIJRORHADNFJM-DZXHDNCBSA-N 410.426 3.878 30 1 HHEF O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N\OCc1ccc(C(F)(F)F)cc1 13137008 ZCXFSGQWTAFNFC-DBNDKAFESA-N 416.399 3.923 30 1 HHEF COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN(C)CCO 45322648 NBAZGMOGGWAPQW-UHFFFAOYSA-N 415.493 3.910 30 1 HHEF N#Cc1cc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)ccc1F 64245813 WWBKHCQCWSZSGY-NRFANRHFSA-N 401.507 3.593 30 1 HHEF CC#COc1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c1 96929832 MHOQGGZMMIUBIK-OWBBTNHHSA-N 423.515 3.943 30 1 HHEF CN(CCCCCCC(=O)NO)C(=O)c1ccc([C@](C)(O)c2ccc(F)cc2)cc1 146915670 UTJYGDZLOUACFA-QHCPKHFHSA-N 416.493 3.609 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H]2C[C@@H]2C(=O)O)c1 587882356 WCWBNSTUYQTFTH-ROUUACIJSA-N 402.277 3.892 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c2ncccc2c1 587886491 IIWLZPGMVFGJDV-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CCOC(=O)Cn1nc(C(F)(F)F)c(C#Cc2cc(Cl)ccc2OC)c1C 587914523 IDMJNVRVLALYBL-UHFFFAOYSA-N 400.784 3.835 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1S(=O)(=O)CC#N 587918088 ZSCFRLOCIHCXCM-UHFFFAOYSA-N 424.703 3.808 30 1 HHEF C=C(C)[C@H](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 2356417893 PSERSZMIRDCBTP-SXNDVHNNSA-N 414.542 3.934 30 1 HHEF N#Cc1cccc(C(=O)NCCCN2CCC(COCc3ccc(F)cc3)CC2)c1 73129363 GQSLIZWVXZXWJO-UHFFFAOYSA-N 409.505 3.746 30 1 HHEF C=CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767690 JDJLDASUQXQHCX-MPBGBICISA-N 401.279 3.899 30 1 HHEF COc1cc(OC)c(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878201 QXFFUKHWDLJWHT-UHFFFAOYSA-N 406.265 3.534 30 1 HHEF CC[C@@H]1Cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2C(=O)N1 587887822 BKLAQXYDDCJLIA-QGZVFWFLSA-N 415.320 3.768 30 1 HHEF COC(=O)c1ccc(OC)c(Cn2cc(C#Cc3cc(Cl)ccc3OC)cn2)c1 587909422 RGGNUBSPVUCGOP-UHFFFAOYSA-N 410.857 3.788 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(I)c(N)c(C#N)c1 587917730 PEADNRFVSWLBQC-UHFFFAOYSA-N 408.626 3.807 30 1 HHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)n2cccc2)CC1 13833361 QQWPXWVXKHXWHV-DNQXCXABSA-N 413.525 3.580 30 1 HHEF Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3cccc(Cl)c3)SC(=O)NC2=O)cc1 26028877 QMKHRCILSDRQCT-LJQANCHMSA-N 419.911 3.543 30 1 HHEF Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)NC(=N)N(C)C2=O)ccc1OC(F)F 64526665 PWZLUGHNDYWEDU-QHCPKHFHSA-N 409.436 3.598 30 1 HHEF COCCCN1C(=O)C(O)=C(C(=O)c2cccnc2)[C@@H]1c1ccc(C(F)(F)F)cc1 71318057 KYLSQLDAQDRMOB-KRWDZBQOSA-N 420.387 3.715 30 1 HHEF COc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(O)cc4)ncnc32)cc1 84731031 ITLWVLLXMPXHEV-FOKLQQMPSA-N 406.471 3.698 30 1 HHEF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587043938 VDJGPSXWNSQICO-IBGZPJMESA-N 403.467 3.593 30 1 HHEF CC(C)NC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887240 GWXNNLFGDWQQOX-UHFFFAOYSA-N 419.312 3.629 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1CC(F)(F)F 587892306 FXAOXPKSJJVBDR-UHFFFAOYSA-N 404.219 3.771 30 1 HHEF N#Cc1c(N)nc(SCc2cc[nH]n2)c(C#N)c1-c1ccc(OCC2CC2)cc1 1857762314 PTRQRGIIUCPMOB-UHFFFAOYSA-N 402.483 3.878 30 1 HHEF N#CN=[S@](=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(C#N)c1 1911579737 XPQDNIYYHPOBPO-LJAQVGFWSA-N 405.483 3.580 30 1 HHEF CC[C@H](C#CC(C)C)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 114710449 UFRMEVAYQZNHNY-YRXWBPOGSA-N 407.514 3.701 30 1 HHEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1cccc(Cl)c1 95574033 UWLPVGXEBPWEEJ-GOSISDBHSA-N 423.778 3.517 30 1 HHEF Cc1c2c(n3c1CCN(CC#N)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O 299861981 IYALTJKOZIKDFX-UHFFFAOYSA-N 410.905 3.579 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc2c1=O 473171636 UDQZFTYBECUPCF-JMIUGGIZSA-N 413.376 3.516 30 1 HHEF CN(N=Cc1ccccc1)C(=N)NCCCC#Cc1cccc(CN2CCCC2)c1 299810726 YGDHXJLNFWKGQM-UHFFFAOYSA-N 401.558 3.904 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(F)c1CO 587894499 MNQUNWVDQLDPPX-UHFFFAOYSA-N 400.664 3.989 30 1 HHEF C#CCOc1ccc(OC)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962716735 XJWNNICWMFNQCZ-PKOBYXMFSA-N 423.362 3.553 30 1 HHEF N#Cc1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1 58581662 IBUMKRYCCHVGNV-UHFFFAOYSA-N 406.269 3.579 30 1 HHEF N#Cc1cc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1C#N 587170876 VEFXPLBYLDAVPQ-UHFFFAOYSA-N 423.454 3.975 30 1 HHEF COC1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2C1=O 587598545 BNGYQQIMPPDLMQ-RDPSFJRHSA-N 400.386 3.976 30 1 HHEF CCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1 587881366 KULDAQZZEJIBIG-UHFFFAOYSA-N 404.297 3.756 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(NC2CCCC2)n1 587889940 GVZCGFYWXZKQMX-UHFFFAOYSA-N 403.313 3.848 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ncc(I)cc1[N+](=O)[O-] 587917884 VABDNRYXGHPTBY-UHFFFAOYSA-N 414.586 3.656 30 1 HHEF CCC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 685935723 JMOWSBJENQPPHA-YYEFWMQESA-N 404.459 3.559 30 1 HHEF biogenic,in-vitro CCOC(=O)C1=C(NCC2=C(O)C(=O)c3ccccc3C2=O)S[C@@H]2CCCC[C@H]12 1857635901 ZTLNKMGCKAJRBX-GOEBONIOSA-N 413.495 3.548 30 1 HHEF C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC(/C(O)=N/CCC3=CCCCC3)CC2)C1 2944300 XTBCLWWXXDRZSM-ROUUACIJSA-N 411.612 3.768 30 3 HHEF Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2=O 1902837 LGMNYNVJHOKTDI-QDEBKDIKSA-N 423.060 3.962 30 1 HHEF Cc1ccc(NC(=O)c2c(C)nc(=O)n3c2N(/N=C/c2ccc(Cl)cc2)CC3)cc1 5833297 HJFCCGKJACNJTL-ZMOGYAJESA-N 421.888 3.620 30 1 HHEF C#CCN(CCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1 13438618 LXFPKJLLIWPMEU-SANMLTNESA-N 417.597 3.787 30 1 HHEF CC(=O)Nc1ccc2[nH]cc(-c3csc(/N=C(\N)NCc4ccccc4)n3)c2c1 27630121 JVAWRHOSMRRIHA-UHFFFAOYSA-N 404.499 3.986 30 1 HHEF CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2O[C@H](C)C(=O)O)c1 73196541 BIUYMPRGBZNSDG-CYBMUJFWSA-N 424.877 3.915 30 1 HHEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NS(=O)(=O)c2cccc(O)c2)cc1 138051042 CJOKRDNSWDCOGV-ONNFQVAWSA-N 411.435 3.500 30 1 HHEF O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1ccc2ccccc2c1 299826533 MQAWCYXLDOOWDY-YBFXNURJSA-N 405.273 3.620 30 1 HHEF CC1=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C(O)C(=O)[C@H]1c1ccccc1 473084614 STMPURVUFKKTAG-MRXNPFEDSA-N 411.816 3.843 30 1 HHEF C=CCNS(=O)(=O)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587534179 XLODIWCERDJEPK-QHCPKHFHSA-N 411.523 3.910 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)nn1C 587891739 MYESMHNVSYHQHN-UHFFFAOYSA-N 404.219 3.765 30 1 HHEF CNC(=S)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896553 OIXINHAMXVTXTE-UHFFFAOYSA-N 406.338 3.620 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cnn(C)c1C(=O)Nc1ccc(C(C)=O)cc1 587902913 RYXCPKSQBLCPIL-UHFFFAOYSA-N 407.857 3.937 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](OCc1ccc(OC)c(OC)c1)[C@H]2C 685935762 GDCRMHZQKAQBBE-LHBYOMRUSA-N 418.486 3.621 30 1 HHEF biogenic,in-vitro CN(C)/C=C1/C(=O)CCC[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962633075 GCBXKWARPFCWGE-GTQYZWANSA-N 401.554 3.827 30 1 HHEF CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1)CC=CC(C)(C)O 2356509011 YJRDLHQRPAPWKM-VLOWTAQSSA-N 414.542 3.934 30 1 HHEF CSc1ccc(-c2c[nH]c(=O)cc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28898018 PQLBQAQERCGRPF-RDJZCZTQSA-N 417.481 3.923 30 1 HHEF O=C(/N=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCCCC1 73170128 ZYWMTDKJCXWMKD-ZMOGYAJESA-N 424.888 3.964 30 1 HHEF CC(C)N1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 95578697 KLOBYTIYOMGQRT-HXUWFJFHSA-N 417.387 3.642 30 1 HHEF C[C@](CCc1ccc(-c2cccc(Cl)c2Cl)cc1)(C(=O)NO)S(C)(=O)=O 169708117 IWEGJZNHYOWULU-SFHVURJKSA-N 416.326 3.902 30 1 HHEF COC(=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 253637023 APDAVSRBGOMGNO-DKDJWLFFSA-N 410.510 3.625 30 1 HHEF COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587875327 RULRYMZPZOOZOR-UHFFFAOYSA-N 407.253 3.815 30 1 HHEF CN(CCC#N)c1nc(N(C)[C@H]2CCN(Cc3ccccc3)C2)nc2ccsc12 1911582471 BPDHNLHPHIWYBR-SFHVURJKSA-N 406.559 3.752 30 1 HHEF CCOC(=O)OC[C@H]1O[C@@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(=O)OCC 7992550 ZXQQBBKWKGMNQQ-SLFFLAALSA-N 402.443 3.693 30 1 HHEF O=C1C[C@@H](c2ccccc2)c2c(O)cc(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 13397203 CUIRGMIYSYUUIL-HEWZJLJBSA-N 418.401 3.846 30 1 HHEF 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)N1N 84688173 ZUKZUVCEHJTXBB-LRMBYBNSSA-N 423.601 3.814 30 1 HHEF CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCSCC1 103004951 VOZJQJVKQWZCFI-GYHWCHFESA-N 407.495 3.823 30 1 HHEF COC(=O)/C=C1/S/C(=N\C(=O)c2ccc(C)cc2)N(c2cccc(Cl)c2)C1=O 169330528 WPUAYMYFUDXGDE-PLLPUHJQSA-N 414.870 3.982 30 1 HHEF Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(C(C)C)c3ccccc31)[C@@H](C#N)C(=N)O2 169690968 VGBHSCXGMJOXAL-UUOWRZLLSA-N 411.465 3.731 30 1 HHEF C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@@H]1C(=O)CO 2356343203 MBRXSOUHUFBPQC-SVORFJRBSA-N 412.904 3.975 30 1 HHEF CC1(C)CCC[C@]2(C)[C@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 2356773267 VCZAUCNWDHERIU-LHRXGQOLSA-N 414.542 3.933 30 1 HHEF N#Cc1c(OCc2ccccc2)c(F)c2nc(N)nc(N)c2c1OCc1ccccc1 58538105 IPCFRLRFXJFNEG-UHFFFAOYSA-N 415.428 3.963 30 1 HHEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCCN(Cc3ccccc3)CC1)O2)NO 116485951 MGHXGGYDVNMUSE-DRBUTMMVSA-N 406.482 3.595 30 1 HHEF CSc1ccc(-c2c([C@H]3CCC(F)(F)C[C@@H]3C(=O)NCC#N)cc[nH]c2=O)cc1 28898005 PRMPFYDBURPTBI-WBVHZDCISA-N 417.481 3.923 30 1 HHEF Cc1cc(C#Cc2nc3cccc(I)c3[nH]2)ccc1[N+](=O)[O-] 587261652 FIDHNSZEBZTLIO-UHFFFAOYSA-N 403.179 3.784 30 1 HHEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 13746753 PAGXQGCQFLMONT-UHFFFAOYSA-N 416.359 3.798 30 1 HHEF CC[C@](C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1 13806700 UGEYGBMCWLIANH-QHCPKHFHSA-N 423.517 3.549 30 1 HHEF CCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 103215702 LQVUXLQPJZMRGM-UHFFFAOYSA-N 413.441 3.563 30 1 HHEF C=C1CC[C@H]2[C@](COC(C)=O)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O 2356379473 WAOFSTKMJKTVNJ-CSGUBPAMSA-N 404.503 3.745 30 1 HHEF C=C1CC/C=C(\C)C[C@H](OC(=O)c2ccc(O)c(OC)c2)[C@H](C(C)C)[C@H](O)[C@H]1O 210799332 GIUHUAOZQGRYRC-DMJDEGOASA-N 404.503 3.607 30 1 HHEF CCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)N1 84422467 QFMVDVBVZAEHEP-HRAATJIYSA-N 410.580 3.893 30 1 HHEF CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1 95572700 FZWJFWGWHIAQON-GOSISDBHSA-N 405.401 3.761 30 1 HHEF COC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587730035 FETCIGFQAUITKZ-ODXCJYRJSA-N 417.278 3.801 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)cc1OC 587878297 WOKODQYKUPRZQJ-UHFFFAOYSA-N 406.265 3.534 30 1 HHEF CCOC(=O)[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732737 MMBVSOZHIJCCGV-YUNKPMOVSA-N 417.278 3.801 30 1 HHEF C#CCN(Cc1ccco1)C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1 12451636 NVUQCVHXSNWGHO-QHCPKHFHSA-N 410.539 3.635 30 1 HHEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 169304316 TZFKWRSPGMBYKF-TZOSQHJISA-N 414.481 3.952 30 1 HHEF CCCCc1ccc(N/N=C(/C(C)=O)C(=O)Nc2ccc(NC(C)=O)cc2OC)cc1 2748107 PEYYUWSNWURRED-QYQHSDTDSA-N 424.501 3.992 30 1 HHEF CN(c1ccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 13589560 YAKBZELXFIMVKE-UHFFFAOYSA-N 419.616 3.956 30 1 HHEF CC[C@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(C#N)c(C(F)(F)F)c1 28821107 RIRUDQSEQOISTD-CQSZACIVSA-N 402.302 3.708 30 1 HHEF C#CCOc1ccc(CCNC(=O)[C@@H](OCCF)c2ccc(Cl)cc2)cc1OC 43119433 PBESQBMFXPVDME-NRFANRHFSA-N 419.880 3.747 30 1 HHEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C1 82158601 BVRJWXOHTOGVHD-ZWKOTPCHSA-N 419.529 3.503 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@@H](O)CO)[C@@H]2/C=C/C#Cc1ccc(C(C)(C)C)cc1 169355550 PQDOZVQHUBAOLM-XWHWPFBBSA-N 406.522 3.936 30 1 HHEF CC(C)CCn1ccc2ccc(NC(=O)CCCCCCC(=O)NO)cc2c1=O 473087522 FSIYMAGFRRSGGY-UHFFFAOYSA-N 401.507 3.832 30 1 HHEF CN(C)CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882120 LZINOVPYDIKFFB-UHFFFAOYSA-N 405.325 3.644 30 1 HHEF O=c1c2c3c(sc2ncn1/N=C/c1ccc(O)cc1)CN(Cc1ccccc1)CC3 653755980 NYTFIWFWJBLWNU-BRJLIKDPSA-N 416.506 3.604 30 1 HHEF Cc1ccc2c(c1)[C@@]1(c3ccsc3CCN1Cc1cccn1C)[C@H]([N+](=O)[O-])C2=O 962372538 IQFHMYOMPJINBF-YADHBBJMSA-N 407.495 3.539 30 1 HHEF Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1ccccn1 1772579501 WQLGYJYAFNOUSR-UHFFFAOYSA-N 424.548 3.790 30 1 HHEF CC(=O)OC(C)(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H]3CC(C)=CCC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]21 2356396772 VWYLGNWNHGWSTB-JIFVIHNSSA-N 420.546 3.957 30 1 HHEF C=CCCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356864461 VVAMDGJGTZXPLE-FYYLOGMGSA-N 405.631 3.539 30 1 HHEF O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2-c2ccccc2)c1)NO 29069666 WHOVTJMDYILSIW-UHFFFAOYSA-N 407.474 3.719 30 1 HHEF CCCCCCCC(=O)OC[C@@H](O)Cn1cc(CN(CCCC)CCCC)nn1 73197200 GEYRSBFKKBOZOS-NRFANRHFSA-N 410.603 3.945 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95664897 UOMDMFHFODBWDA-WXFUMESZSA-N 402.469 3.595 30 1 HHEF CSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1 101699005 VDMGUYHCOOMNKT-WSDLNYQXSA-N 418.482 3.916 30 1 HHEF COCCOc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880152 SCXCLAMEHWSBTJ-UHFFFAOYSA-N 420.292 3.542 30 1 HHEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@@H]4C(CO)=CC[C@H]23)O1)CO 2356809365 AQGWDSZHWQWPPZ-LMLFMBSESA-N 400.559 3.979 30 1 HHEF CO[C@]12C=C3C(=O)c4c(O)cccc4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O 13404648 XWFNYKWKDWAAMZ-BMZZKGLRSA-N 410.466 3.524 30 1 HHEF biogenic,in-vitro C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)CCC[C@@]12C 238776129 TYTMJLSDJDDKJV-HGAORJJYSA-N 420.590 3.743 30 1 HHEF N#Cc1cc(Br)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc2c1 586966302 AKGIXBZQXSHBFF-UHFFFAOYSA-N 413.260 3.934 30 1 HHEF CCCNC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879744 HMHGRYPQWHGLLP-UHFFFAOYSA-N 403.309 3.844 30 1 HHEF COc1cc(C(=O)O[C@]2(C(C)C)CC[C@]3(C)C[C@@H]4O[C@]4(C)C[C@@H](O)[C@@H]23)ccc1O 2356669315 XAGNLBOSMVQBRO-XHDZGMHOSA-N 404.503 3.681 30 1 HHEF 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@]4(C)O[C@H]4[C@@H]12)C3(C)C 2356760191 JWKHZEAVVLNPDQ-AJSYZLGRSA-N 418.530 3.615 30 1 HHEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CO1 8860620 DYTDVEQCRRCZBR-HSZRJFAPSA-N 404.422 3.612 30 3 HHEF C=C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40440192 LVDQGLPGMOTVSL-ONCXAFAASA-N 418.603 3.565 30 1 HHEF O=C(/C=C/c1cccc(O)c1O)c1ccc(NS(=O)(=O)c2cccc(O)c2)cc1 138051158 RGBOMDDFWBFAGX-FMIVXFBMSA-N 411.435 3.500 30 1 HHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1 587761079 OGDIIPIDZZBBKI-AGMRTUQYSA-N 424.314 3.708 30 1 HHEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](O)C2)cc1 1772578856 CWBWKYUMPLDOQB-BXKMTCNYSA-N 419.525 3.615 30 1 HHEF C#CCN(c1cc(OC)c(N=[N+]=[N-])cc1OC)S(=O)(=O)c1ccc(OCC)cc1 1857598513 PTPQSMBEYJMCIT-UHFFFAOYSA-N 416.459 3.873 30 1 HHEF CCC/N=C1\S/C(=C\c2ccc(C(=O)NCCO)cc2)C(=O)N1c1ccccc1C 1857655607 PIULYJSLXGVFRC-JUPUPRTNSA-N 423.538 3.604 30 1 HHEF CNC(=O)C(=NOC)c1ccccc1C=NO[C@@H](C)c1cccc(C(F)(F)F)c1 2356285489 PQHXFGUTAAIHOC-ZDUSSCGKSA-N 407.392 3.914 30 1 HHEF C=C[C@]1(C)CC[C@H](C(C)=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@H]1C(=C)C 2356626901 NUXJYWUAZCOBLA-WZLXCNQYSA-N 420.590 3.908 30 1 HHEF COc1cc(C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](O)[C@H]2C(C)C)ccc1O 2356629453 FVUUXERWFLENPG-JJYSZZJESA-N 404.503 3.847 30 1 HHEF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCC#N 4296698 BCXFFQVKVHWVFQ-ICSRJNTNSA-N 415.852 3.999 30 1 HHEF C=CCn1c(O)c(/N=N\C(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21 102401237 NBYHFSVCZNQAMG-RVKVSWRXSA-N 418.453 3.981 30 1 HHEF C=CCCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#CC#CCCC)OC(C)=O 238769580 HTDNJCQPSFEFDE-YTFSRNRJSA-N 404.503 3.725 30 1 HHEF Cc1nc(Cl)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881317 KADVOQMLRZAEQU-UHFFFAOYSA-N 412.660 3.969 30 1 HHEF COc1cc(C(=O)O[C@]2(C(C)C)CC[C@]3(C)C[C@@H]4O[C@]4(C)C[C@H](O)[C@@H]23)ccc1O 2356669316 XAGNLBOSMVQBRO-ZTLUCSMQSA-N 404.503 3.681 30 1 HHEF COc1ccc([C@@H]2C/C(=C3/C=CC=CC3=O)NN2C(=O)c2ccccc2)cc1OC 103918254 MGABNOAMXQMSAR-PKTISDMASA-N 402.450 3.745 30 3 HHEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1O 34167929 NNJWPIUDRIAKLH-KBXRYBNXSA-N 410.422 3.590 30 1 HHEF COc1c(O)c(OC(=O)CC(C)C)c(OC)c(C(=O)/C=C\c2ccccc2)c1O 95919326 YABVHCBUBNHULG-KHPPLWFESA-N 400.427 3.963 30 1 HHEF biogenic,in-vitro Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@@H](CC2(C)C)[C@@]2(C)CCC[C@@]3(C)[C@H]2O)cc1 254224109 NMSDNZCGHSBWGX-ZIEBGRARSA-N 404.576 3.863 30 1 HHEF COc1cccc2c3c(cnc12)CCN[C@@]31CC(C)(C)Cc2c1cnc1c(C#N)cnn21 963041770 YRILEAWIQKOMRE-RUZDIDTESA-N 424.508 3.519 30 1 HHEF N#Cc1ccc(OCc2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1 1772597629 XSUDVKUGCRHBQM-UHFFFAOYSA-N 420.428 3.552 30 1 HHEF C=C(C)[C@H](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 2356417892 PSERSZMIRDCBTP-KQEUKVRNSA-N 414.542 3.934 30 1 HHEF CC(C=CC(=O)O)=CC(C)=C[C@@H]1C(=CC(=O)CO)C(C)=C[C@@H]2C[C@H](C)[C@H](O)[C@@H](C)[C@@H]21 2356536633 OQJAHXQKGGHDPO-YFWFPQJLSA-N 414.542 3.853 30 1 HHEF CC(=NC1=C(C)[C@@H](C)N(c2ccccc2)C1=O)c1c(O)n(C)c2ccccc2c1=O 2356810841 BBYCHIHMDCJNGW-MRXNPFEDSA-N 401.466 3.762 30 1 HHEF CSCC[C@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=O)NC[C@H]1CCCO1 82194008 HJEZWOXBKSRYOY-SJORKVTESA-N 416.572 3.511 30 1 HHEF N#Cc1cc(F)c(Nc2nc(Cl)cn([C@@H](COCCF)C3CC3)c2=O)cc1F 95605006 XCSQOVYCOUHVDR-HNNXBMFYSA-N 412.799 3.727 30 1 HHEF N#C/N=C1\N(CCCCCCOc2ccc(Cl)cc2)C(=O)CN1c1ccncc1 100013775 HXCGRXBIOUUOSU-NJNXFGOHSA-N 411.893 3.860 30 1 HHEF COc1cc(NS(=O)(=O)c2cccc([C@@H](C)C#N)c2)ccc1-n1cnc(Cl)c1 103235403 VXCTXBILYZHROO-ZDUSSCGKSA-N 416.890 3.962 30 1 HHEF COc1ccc(/C=C/C(=O)c2c(CO)oc3cc(Br)cnc23)cc1OC 587273125 IEAIKUKRIWVHLP-HWKANZROSA-N 418.243 3.996 30 1 HHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 587867818 OBFLFXXKCDVZPN-GFCCVEGCSA-N 416.359 3.952 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2C[C@@H]2C(=O)O)c1 587882354 WCWBNSTUYQTFTH-MSOLQXFVSA-N 402.277 3.892 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(C(=O)O)cnc2c1 587886994 YXEVMNRCBKTMEI-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF COc1ccc(Cl)cc1C#Cc1c(OCCOc2ccccc2)n[nH]c1C(=O)O 587903262 BKXIUGKZGNOLFL-UHFFFAOYSA-N 412.829 3.628 30 1 HHEF CC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CC(=O)C[C@@H]2[C@]1(C)C[C@H](OC(C)=O)C(C)=CCO 2356593523 NBZRDUKFWKBXGB-FXOREOJDSA-N 420.546 3.768 30 1 HHEF C=C1C(=O)[C@](C)(OC(C)=O)[C@]2(CC[C@]3(CO[C@H](OC)C3)O2)[C@@]2(C)CCCC(C)(C)[C@H]12 2356783905 MMHWBOSXIUOOSO-ASHRYJKQSA-N 420.546 3.961 30 1 HHEF C[C@@]1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O 13815639 LFFVHAMKVBXMGG-HXUWFJFHSA-N 413.838 3.745 30 3 HHEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2cccc(C)c2)sc2c1CCCC2 28564929 LYPAQYKTAZSNHE-UHFFFAOYSA-N 422.528 3.827 30 1 HHEF C=C[C@](C)(CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 2356539897 FGQSTRNINPFKDU-XUUAIPQBSA-N 422.606 3.966 30 1 HHEF COC(=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 253637024 APDAVSRBGOMGNO-UEARKUOHSA-N 410.510 3.625 30 1 HHEF Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc1C 299861903 MCWBEWVRZNLOQK-LOSJGSFVSA-N 403.478 3.539 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 587881455 YIAKPUMPTAROAN-UHFFFAOYSA-N 417.336 3.849 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(I)cc1)O2 587387548 UMYKOLBIBYPJMP-SFHVURJKSA-N 418.234 3.956 30 1 HHEF COC(=O)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587885857 VLROMQSFFMTHSR-UHFFFAOYSA-N 417.248 3.632 30 1 HHEF Cc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NC(=O)[C@H](C)O2 587886371 OFBXGSIAMKMJPD-ZDUSSCGKSA-N 417.292 3.732 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@]12NCCc1ccc(C(=O)N(C)C)cc12 962925457 NBUMOTOFMWKBGY-MDJJAXGLSA-N 418.537 3.514 30 1 HHEF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](CS)[C@@H]1CCc2ccccc21 13444182 AXECOZSOSVNVEZ-SVFBPWRDSA-N 408.523 3.556 30 1 HHEF C=CCOc1cccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2ccco2)c1 169688989 BNXXZYKYWGDXGW-WOJBJXKFSA-N 405.406 3.589 30 1 HHEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cc(F)c(F)c(F)c2)c(C(=O)OC)c1 169725526 LHJBWMRWOOZIMQ-CQSZACIVSA-N 404.344 3.615 30 1 HHEF CO[C@@H](COc1cncc2nnc(-c3ccc(C#N)cc3)n12)c1ccc(F)c(F)c1 103303106 PERKBMZWWUEZNJ-SFHVURJKSA-N 407.380 3.708 30 1 HHEF CCN(C)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(C#N)cc1 82159017 ZCTZUWPGDDFQTM-UHFFFAOYSA-N 415.497 3.770 30 1 HHEF O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1 473247749 GZJJHGPIGABESQ-SKGUUVROSA-N 423.548 3.605 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C2OCCO2)c1 587894343 GENGOBBYNUERMF-UHFFFAOYSA-N 408.256 3.888 30 1 HHEF O=C(O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894109 TWJYXIAPDNITBU-XBXARRHUSA-N 406.240 3.941 30 1 HHEF C[C@H](Oc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587893748 BJGXKFBPSVGQFA-LBPRGKRZSA-N 424.255 3.695 30 1 HHEF COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1C 587089504 SRLJETGMAKAKBR-UHFFFAOYSA-N 406.229 3.962 30 1 HHEF O=C1C=C[C@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cccc(O)c21 963191872 ZQARRYQMBXJTEA-KUHUBIRLSA-N 423.774 3.659 30 1 HHEF C[C@]12C[C@H](CCCCOS(C)(=O)=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13605874 DYFALINGOOHZSX-CLWFVZRMSA-N 422.587 3.982 30 1 HHEF [C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(C4CCNCC4)c3Cl)nn12 169711951 AJQFWTSVDRWMDI-UHFFFAOYSA-N 421.896 3.843 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCC(C)CC3)cc2)nc1C 1857612912 JHIYGPYGERSPAJ-OVVQPSECSA-N 422.602 3.799 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(C)C)C=C[C@]2(C)CC1 101915621 OQHKXBZYZAUOGD-RJUZVVHUSA-N 401.576 3.886 30 1 HHEF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC#N 587377987 RAMPKAAUYWYHMQ-INIZCTEOSA-N 417.259 3.957 30 1 HHEF C=CCNS(=O)(=O)c1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587489337 UEHUFKNIYGJQMS-QFIPXVFZSA-N 415.511 3.690 30 1 HHEF COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\C2CCCCC2)N(C)C1=O 5127747 NTUZNLWQVXMXGE-XOMICKMZSA-N 409.939 3.940 30 1 HHEF CC(=O)C1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 169302423 YVDUAGVOIIZFLY-GIWJJWBMSA-N 402.506 3.768 30 1 HHEF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=C=N)c1ccc([N+](=O)[O-])cc1 169728487 AWILWUXXQDIROO-IBGZPJMESA-N 409.442 3.932 30 1 HHEF C=CCOC[C@@H](O)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 26162863 WPDCPSIIDKVKBZ-GOTSBHOMSA-N 400.950 3.611 30 1 HHEF Cc1cc(Br)cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12 587261370 AEHAUMCXECCJEY-UHFFFAOYSA-N 402.204 3.690 30 1 HHEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 13582476 XDVASTBBJDCVRN-UHFFFAOYSA-N 416.525 3.956 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(C)C)C=C[C@@]2(C)CC1 45334844 OQHKXBZYZAUOGD-IOMMGKLBSA-N 401.576 3.886 30 1 HHEF N#CCCN(CCC#N)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1 82139537 FELDPGZRRVLJFX-UHFFFAOYSA-N 406.465 3.907 30 1 HHEF COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)cc1 169298745 GNPHQWCAOLGWLI-XSDIEEQYSA-N 424.570 3.695 30 1 HHEF Cc1cc(C#N)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12 205420896 MREGFIWMZXOFAZ-UHFFFAOYSA-N 409.496 3.678 30 1 HHEF C=C1CCC(=C(C)C)[C@H]2C[C@@H](C)C(=O)[C@@]3(C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)O2 299850965 DKRGQLLCMAMYRR-CYFJHMPTSA-N 418.530 3.925 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cn(Cc2ccccc2)nn1 587876408 DWVSQUZLVHZMRT-UHFFFAOYSA-N 413.308 3.538 30 1 HHEF O=C(O)Cc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878504 IBBZQVYYUOLDPK-UHFFFAOYSA-N 410.684 3.984 30 1 HHEF CN(CCCN(C)c1nc(N(C)CCC#N)c2sccc2n1)Cc1ccccc1 1911571437 AIFVORMKUZYOJP-UHFFFAOYSA-N 408.575 3.999 30 1 HHEF C=C1[C@H]2[C@H]3C[C@@H](C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356393022 XEUHVQZKTDCLIM-HTRCHTDXSA-N 420.546 3.861 30 1 HHEF CN(/C=C/C(=C\C=[N+](\C)c1ccccc1)OCCCS(=O)(=O)O)c1ccccc1 4713940 RFPDFESDVUGLCK-UHFFFAOYSA-O 415.535 3.860 30 3 HHEF COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)c1 4238413 OKZOGKYSMRVUSS-UHFFFAOYSA-N 416.416 3.658 30 1 HHEF CC(C)(C)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)cc2cnc(C#N)nc21 28958257 WUFHENLACZPAJM-UHFFFAOYSA-N 406.509 3.810 30 1 HHEF O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 101153513 RDYMFSUJUZBWLH-AMHWMVONSA-N 406.929 3.690 30 1 HHEF CCN(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587880127 DOFHFRBSZUIBCR-UHFFFAOYSA-N 419.308 3.501 30 1 HHEF O=C(O)/C=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894412 IPUMACTUXYHQQT-VMPITWQZSA-N 406.240 3.941 30 1 HHEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@@H]2OC(=O)C(C)C 2356412238 LFNSIOPLPIIUAQ-GUDYGNRLSA-N 418.530 3.988 30 1 HHEF N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)c1 43011508 JBMZSOUKPAAEJU-UHFFFAOYSA-N 417.373 3.733 30 1 HHEF C=CC[C@]12C=C(OC)C(=O)[C@H]([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@H]2OC(C)=O 238739774 BTFCDJSUJSAEKO-XQAXCCMSSA-N 400.471 3.661 30 1 HHEF COc1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)NC4CCCC4)[C@@H]3CO)cc2)cc1 95896010 JVNYXLDSVNOWJO-ZLNRFVROSA-N 405.498 3.667 30 1 HHEF N#Cc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCc1ccc(F)cc1C(F)(F)F 95584571 BJRBIPCXAOVICS-UHFFFAOYSA-N 404.323 3.628 30 1 HHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 29038509 RUTFYHHMLQZRQB-XPGWFJOJSA-N 401.528 3.722 30 1 HHEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCc1ccccc1 35271250 REGWGKFAHRVODY-HSZRJFAPSA-N 418.493 3.892 30 1 HHEF CC(C)C[C@H](S)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 253637836 LPOQRJAOIAXGPJ-HBMCJLEFSA-N 415.555 3.708 30 1 HHEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587388221 YFAZLIXMRCMNMP-SANMLTNESA-N 410.473 3.849 30 1 HHEF CN(C)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587880762 BNRVNLSHFBZHOS-UHFFFAOYSA-N 420.296 3.674 30 1 HHEF CON(C)C(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886696 VQIFDJZVBPQVLP-UHFFFAOYSA-N 420.296 3.729 30 1 HHEF CCN(CC)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC 587918439 RPEKQTJXQJOXDX-UHFFFAOYSA-N 407.919 3.788 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc21 3817855 AXECOZSOSVNVEZ-ZVDOUQERSA-N 408.523 3.556 30 1 HHEF N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)CNCc1cncn1C2 29488252 CYBHYVCTXZJLET-UHFFFAOYSA-N 409.449 3.790 30 1 HHEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cccc(C(F)(F)F)c2)cc1 71329819 ITRAVPDTLUMIPL-ACJLOTCBSA-N 419.399 3.973 30 1 HHEF C/C=C/[C@H](O)[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C 136405215 UVBQBSNVVCZFQB-UBEJWDBNSA-N 400.559 3.713 30 1 HHEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](CC#N)C2)[C@]13C(=O)O 138220661 SZEYTHIFZKWMKT-WYNHURJTSA-N 410.514 3.970 30 1 HHEF Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4[C@H]4C[C@@H]43)o2)c([N+](=O)[O-])c1 169691704 CTGCQGJXOKAURK-DXGFOZOVSA-N 417.421 3.550 30 1 HHEF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2Sc2ccccc2)nc1 28569873 MZLHYYGDJPGEOW-UHFFFAOYSA-N 424.429 3.712 30 1 HHEF CC1=C[C@]2(C)C=C(C)[C@@H](C)C[C@@]23OC(=O)C(=C2C=CC(=C[C@@H](O)CC=C1)CO2)C3=O 2356515579 SWMOMSBFRQXQAA-UJXVZYGKSA-N 408.494 3.878 30 1 HHEF CCCCN1CC(=O)N2[C@@H](c3ccc(C#N)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 27522526 KWMPCMZYDQVAOH-QPPBQGQZSA-N 412.493 3.525 30 1 HHEF COc1cc(=O)oc([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)c1C 2356674614 OECUDTNQFAWZDD-BHTFSWEFSA-N 402.487 3.798 30 1 HHEF CC(=O)O[C@H]1C[C@@H](C(C)=CCC=C(C)C)[C@@H]([C@H]2C(=O)C[C@@H](OC(C)=O)[C@H]2C)[C@@H]1C=O 2356695387 FKIQYVQHXPZBHS-TXBHKCBOSA-N 418.530 3.829 30 1 HHEF C=C1C(=O)[C@](C)(OC(C)=O)[C@]2(CC[C@]3(CO[C@H](OC)C3)O2)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356783908 MMHWBOSXIUOOSO-PPIWZOICSA-N 420.546 3.961 30 1 HHEF COC(COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)OC 587885827 FNFXAVCKCMIZOJ-UHFFFAOYSA-N 422.308 3.702 30 1 HHEF CCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587881043 JZWKGPNIEMCBQR-UHFFFAOYSA-N 405.281 3.834 30 1 HHEF Nc1nnc(-c2ccccc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880186 GUEISJXABNRQEA-UHFFFAOYSA-N 411.292 3.743 30 1 HHEF CCCCCCCC(=O)N1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1 1857598250 GXRZHTOESJCKFZ-UHFFFAOYSA-N 403.552 3.730 30 1 HHEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1 28529950 BKPDBOFXHPBMFZ-UHFFFAOYSA-N 408.893 3.643 30 1 HHEF CC1(C)CC=C(c2cc(C(C)(C)NCCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103290023 NWYBAXOGMLBAQR-UHFFFAOYSA-N 421.545 3.944 30 1 HHEF C=CCc1cccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c12 587129544 WQAHXQISQIFUFY-UHFFFAOYSA-N 401.392 3.715 30 1 HHEF Cc1nc(C(=O)NC2CCN([C@@H](c3ccc(C#N)cc3)c3cccnc3)CC2)cs1 72101466 SNHQBKBOQQNXSL-QFIPXVFZSA-N 417.538 3.702 30 1 HHEF CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82073600 SLHJKSGKJYBYNV-SFHVURJKSA-N 412.511 3.770 30 1 HHEF CCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1OCCN(CC)CC 96939270 VFDOXNPJOUCNJW-ACCUITESSA-N 420.554 3.628 30 1 HHEF C=C1[C@@H](OC(C)=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(C)=O)[C@@H]2O1 238786749 XEUHVQZKTDCLIM-ILPHCWHVSA-N 420.546 3.861 30 1 HHEF CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)C1 587651312 QINASBDTXLUUCU-CYBMUJFWSA-N 403.504 3.558 30 1 HHEF C#CC(=O)N(c1cc(OC)ccc1OC)[C@H](C(=O)NC1CCCC1)c1cccs1 1376639 XFZISNSMDWZRLJ-NRFANRHFSA-N 412.511 3.532 30 3 HHEF CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(N=Cc3ccccc3Cl)CC(=O)N21 2356740696 DCZIKUXBERVFKT-LJQANCHMSA-N 420.900 3.686 30 1 HHEF Cc1cc(C)c(S(=O)(=O)NCC2CCC(/C(O)=N/C[C@H]3CCCO3)CC2)c(C)c1 2938311 APPOZHKAHQTLDP-SOAGJPPSSA-N 422.591 3.832 30 1 HHEF N#Cc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)[nH]c2=O)cc1 28570267 VCLLHBNNJIKYRV-UHFFFAOYSA-N 402.454 3.591 30 1 HHEF CCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3OC)c2s1 167113300 OSRVHPQXOQQOGX-UHFFFAOYSA-N 417.490 3.909 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](OC(C)=O)CC/C(C)=C\CC[C@]2(C)O[C@@H]2C1 238786525 WIUZTEVKBSGUCK-KCYGUZTISA-N 408.535 3.863 30 1 HHEF Cc1c(F)ccc2c1[C@@](C)(c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1)NCC2 962296421 GQZIDAYWHNZQJR-QFIPXVFZSA-N 405.433 3.696 30 1 HHEF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C#N)c1 2356535823 KFWUMUIZJNXREJ-ZDXQCDESSA-N 417.557 3.522 30 1 HHEF C=C1C[C@](COc2cc(C(=O)O)n(C)n2)(c2ccc(-c3ccccc3)cc2)OC1=O 26722914 HFEFAVJHQKQYHO-QHCPKHFHSA-N 404.422 3.563 30 1 HHEF CC(C)N(CC#CCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O)C(C)C 28093881 KLGANUHFFONXJC-UHFFFAOYSA-N 402.538 3.854 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cn2cc(C(=O)O)nc12 587912433 OYAUOHMOHPOJPK-UHFFFAOYSA-N 405.635 3.857 30 1 HHEF CC(C)(C)c1ccc(Cn2cc(CNC3=CC(=O)c4ccccc4C3=O)nn2)cc1 1857587480 FNYPPFOYKQRYNX-UHFFFAOYSA-N 400.482 3.677 30 1 HHEF N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@@](=O)C(F)F 2356372728 LGXVIVSVFLOBSI-RUZDIDTESA-N 419.162 3.982 30 1 HHEF COc1ccc(Nc2nc3nonc3nc2N/N=C/c2cc(Cl)ccc2O)cc1 5249242 XFOOUVKSGMQCKY-AWQFTUOYSA-N 411.809 3.570 30 1 HHEF COc1ccc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1OC 13484643 FYNQDKIYMHHBRL-HFGNEKBZSA-N 416.514 3.952 30 1 HHEF biogenic CCCCCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1 95591068 ZRIUNLGFLWTKPX-AWEZNQCLSA-N 407.536 3.791 30 1 HHEF COc1ccc(CS(=O)(=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1 219562390 AHWXFRWRNRQFHA-UHFFFAOYSA-N 406.463 3.793 30 1 HHEF C=CCc1cccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c12 586947241 ZXMPTZJZQKGJMO-QGZVFWFLSA-N 411.527 3.724 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(-c3ccccc3)c1N=CN(C)C)O2 587390297 LYHSOCKBJRUYPW-FQEVSTJZSA-N 403.486 3.999 30 1 HHEF O/N=C1C(=C/c2ccc3c(c2)OCO3)/CCC[C@H]/1[C@@H](NO)c1ccc2c(c1)OCO2 5891889 QKIJRORHADNFJM-YCTAOEHGSA-N 410.426 3.878 30 1 HHEF COc1cc(C/N=C(\S)NCCc2ccc(Cl)cc2)ccc1OCCN(C)C 13605007 CNBAQDQNVSIODW-UHFFFAOYSA-N 421.994 3.907 30 1 HHEF N#Cc1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587169715 ILRPKVQHXZQDQR-HXUWFJFHSA-N 406.442 3.642 30 1 HHEF CN(C)c1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886109 CBSRRVVQIQDKPC-UHFFFAOYSA-N 413.308 3.713 30 1 HHEF C=C(C)S(=O)(=O)N[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477448 LAVRWHSSNBZLNB-INIZCTEOSA-N 408.907 3.658 30 1 HHEF COCCOCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 653737431 WJCDYOCGMPBRAV-LKNRODPVSA-N 405.494 3.618 30 1 HHEF COC(=O)c1ccc(-n2c(C)cc([C@@]3(CC#N)NCCc4ccc(O)cc43)c2C)cc1 963340431 HCAWFTAZDKQJAN-RUZDIDTESA-N 415.493 3.889 30 1 HHEF C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1 6563243 CBRVAOWEZKTZAD-VGSWGCGISA-N 413.470 3.534 30 3 HHEF CSc1ccc(-c2cn(C)nc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 28898079 HKMXKYIDIHEDMF-JKSUJKDBSA-N 404.486 3.968 30 1 HHEF O=C(C1CCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@H]21 95878815 KGLZMHKBWIWKBY-ZTCOLXNVSA-N 404.485 3.702 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CCC(F)(F)F)c1 587893240 XKPJZDUNYQKWDV-UHFFFAOYSA-N 404.219 3.853 30 1 HHEF CCCCNC(=O)C#Cc1cc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC 1857582859 QNGCEEKDIHUHQH-LEWJYISDSA-N 421.541 3.500 30 1 HHEF COc1ccccc1C(=O)N1CCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1 1360226 MTAILSKKGVMKLE-UHFFFAOYSA-N 400.482 3.694 30 3 HHEF C=CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1 13660875 WCQQWKPAQUBRSU-UHFFFAOYSA-N 407.495 3.813 30 3 HHEF CC1=CC(=O)[C@@]2(C)C=C3C(=O)OC[C@@]13[C@]1(CC[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)C1=O)C2 2356325046 MIDLCYFJWSEKFO-UYUKETPLSA-N 408.494 3.532 30 1 HHEF CC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 71318882 SKRHDNAURICTLH-PSGMQZRDSA-N 408.568 3.699 30 1 HHEF N#Cc1ccc(C(=O)CSc2nc(CN3CCCc4ccccc43)cc(=O)[nH]2)cc1 72176373 XFQRHSYHTRSTMS-UHFFFAOYSA-N 416.506 3.569 30 1 HHEF CN(C)Cc1cccc(-c2ccc(CCNS(=O)(=O)c3ccc(C#N)cc3)cc2)c1 40412714 SMMIOHUCEBMEQT-UHFFFAOYSA-N 419.550 3.808 30 1 HHEF N#Cc1ccc(NC(=O)[C@@]2(C(F)(F)F)CC(C(F)(F)F)=NN2)cc1C(F)(F)F 44138072 RIPQBOVMWRVULC-LLVKDONJSA-N 418.219 3.728 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C=C(C(=O)O)CO2 587884348 JKIPLGFKWLCIIX-UHFFFAOYSA-N 416.260 3.564 30 1 HHEF CC(=O)n1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884415 KDFXFBBZKABWKT-UHFFFAOYSA-N 400.265 3.714 30 1 HHEF Cc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125796 RIOIPQHZLFWXBP-UHFFFAOYSA-N 405.361 3.543 30 1 HHEF COC(=O)Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874556 BLWGQCKFCFCEIG-UHFFFAOYSA-N 404.293 3.614 30 1 HHEF O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O 1772577219 AZDOCGCSSHUVCW-BJMVGYQFSA-N 422.481 3.720 30 1 HHEF CCCCCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 169721738 BSBJNMJTLTWXEB-UHFFFAOYSA-N 406.548 3.931 30 1 HHEF COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3ccc(O)cc3)c2C#N)cc1 28566689 CLKFLCQWPROTIU-UHFFFAOYSA-N 402.435 3.718 30 1 HHEF CCOC1=CC(=O)c2c(cc(C)c(-c3c(C)cc(O)c4c3C(=O)C=CC4=O)c2O)C1=O 85944799 FMUMPGYKXFFJDC-UHFFFAOYSA-N 418.401 3.616 30 1 HHEF CC1(C)OB(c2ccc3oc([C@H]4NCCc5nc6ccccn6c54)cc3c2)OC1(C)C 962989420 PHJGZBNKKHQGDR-OAQYLSRUSA-N 415.302 3.615 30 1 HHEF C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12 1911582356 AHDKLJARQXFXTP-YJBDGANESA-N 424.504 3.656 30 1 HHEF CCOC(=O)[C@@H](C#N)c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O 73258080 PPCLLTXQEJFELS-KRWDZBQOSA-N 405.841 3.685 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@H](O)CO)[C@H]2/C=C/C#Cc1ccc(C(C)(C)C)cc1 36381873 PQDOZVQHUBAOLM-SPRAVAOMSA-N 406.522 3.936 30 1 HHEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C1 82158603 BVRJWXOHTOGVHD-QZTJIDSGSA-N 419.529 3.503 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@H]23)cc1 95875454 SROZJOHGSPQOCT-TWJOJJKGSA-N 403.570 3.658 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc([N+](=O)[O-])cc1C(=O)O 587875477 VAIGNGBBOBRMPG-UHFFFAOYSA-N 421.236 3.505 30 1 HHEF O=C(O)/C=C\c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587876975 RIMDQWXLUQLRLM-FLIBITNWSA-N 402.277 3.996 30 1 HHEF COC(=O)c1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886103 BXBBNAZDXZWALF-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF COc1cc2c3c(c1)O[C@H](c1c(CN4CCCC4)c(C#N)c4ccccn14)[C@@H](C2)C3=O 587435718 ISBREAMHBWXJHB-GKVSMKOHSA-N 413.477 3.904 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)cc(O)c2c1 587886596 MSKNXHXICJQXQF-UHFFFAOYSA-N 401.249 3.663 30 1 HHEF COc1cc2c(cc1OC)[C@@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)N(C)[C@@H](C)C2 962563023 FISRNIZFMRHYRD-NPMXOYFQSA-N 415.534 3.556 30 1 HHEF CN(C)c1ccc(NC(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)cc1 102066963 BKCMRVKDTITKAC-DQRAZIAOSA-N 424.460 3.977 30 1 HHEF CSc1ccc(-c2cn(C)nc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28898074 HKMXKYIDIHEDMF-HOTGVXAUSA-N 404.486 3.968 30 1 HHEF CSc1ccc(-c2c[n+]([O-])ccc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 28897996 VCBDFTWLPGEPSD-SJLPKXTDSA-N 417.481 3.868 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](OC(C)=O)CC/C(C)=C/C/C=C(\C)[C@@H](O)C1 238778357 JQEUDAGUGLCSHE-BWHSRMEBSA-N 408.535 3.622 30 1 HHEF N#Cc1nc(Cl)cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587119623 ZVSLSPFQZYEELG-UHFFFAOYSA-N 419.592 3.703 30 1 HHEF CCOC(=O)COc1c(C#Cc2cc(Cl)ccc2OC)cc(C=O)cc1OC 587900877 VUAOJRAWXNPCQN-UHFFFAOYSA-N 402.830 3.511 30 1 HHEF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(C(F)(F)F)ccn2)N1 962701795 KNEMLLZKOJXVGF-KGLIPLIRSA-N 408.273 3.947 30 1 HHEF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(C#N)cc1 169350268 PLQFFHKSEVUGRZ-BZMXFPLZSA-N 421.493 3.542 30 1 HHEF COc1ccccc1C[n+]1ccc(/C=C2\OCc3c(ccc(OC)c3OC)C2=O)cc1 473151525 PTIPCOFLOJHQBC-UCQKPKSFSA-N 418.469 3.802 30 1 HHEF COC1=C(C(C)(C)C)C(=O)[C@@]2(NCCc3c2c(C(C)C)nn3C)[C@@H](C(C)(C)C)C1=O 962914218 SCCHCOIWFJXXDI-YKSBVNFPSA-N 415.578 3.645 30 1 HHEF CC(=O)OC(C)(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H]2[C@H]1[C@@H]1O[C@@H]2CC(C)=CCC[C@]1(C)OC(C)=O 2356396771 VWYLGNWNHGWSTB-CYIOSNNOSA-N 420.546 3.957 30 1 HHEF N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNCc1cncn1C2 3923910 LUQBIRLUHCYXQM-UHFFFAOYSA-N 423.476 3.582 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCCc2ccccc21 13472983 NEVHGNNWXYABCA-ONTIZHBOSA-N 422.550 3.946 30 1 HHEF CCCCCC[C@H](C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)OC[C@H]3[C@]2(C)OC1=O 85857231 UMDDQZKJZQPILY-LZDDTZTRSA-N 402.487 3.808 30 1 HHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(N)C(=O)c1ccccc12 587702008 CQDYHZXFQOVKJK-UGZDLDLSSA-N 421.697 3.971 30 1 HHEF COC(=O)Cc1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878380 AHAGHNTYZQTEGN-UHFFFAOYSA-N 404.293 3.728 30 1 HHEF O=C(O)c1ccccc1/C=N/N(CCO)c1nc(-c2ccccc2Cl)cs1 1772615099 WZESSDGPWWOUGZ-SRZZPIQSSA-N 401.875 3.995 30 1 HHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC(=O)O)[C@@H]2C 2356718136 MMWCHIIGAIJQMV-DVSGEUMQSA-N 416.514 3.620 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3ccc(Cl)cc3)[C@H]2F)C1=O 53007016 XZTIVIKERQTVTQ-MSOLQXFVSA-N 406.816 3.638 30 1 HHEF O=C1CCC(O)=C1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 101443025 QJEPDBPQVGLPQR-UHFFFAOYSA-N 405.903 3.579 30 1 HHEF O=C1NC(=O)[C@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc3ccccc3c2)S1 26024511 NBFPPUUUEYUKJD-QFIPXVFZSA-N 421.499 3.735 30 1 HHEF COc1ccc(CNc2ncc(C#Cc3ccc(C[C@@H](C)NC(C)=O)cc3)cn2)cc1 113414260 FBCRIUNENZNPQK-GOSISDBHSA-N 414.509 3.564 30 1 HHEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCOC)nc2-c2ccc(C#N)cc2)C1 82154858 JDFAGDPYTQPLJH-SJORKVTESA-N 407.518 3.724 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2cccn2)c1 95580925 ROVAWLKYDWMKRE-UHFFFAOYSA-N 423.479 3.794 30 1 HHEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccccc2)[C@]3(C[C@H]5[C@@H]76)[C@@H]1O 299868132 QYHMQAFZNFVPRN-MNNCZOJYSA-N 417.549 3.658 30 1 HHEF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587261349 BGBVCUQEVKNFCO-VIFPVBQESA-N 415.793 3.742 30 1 HHEF Nc1nccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883356 HZXBJJQYXGSRPS-UHFFFAOYSA-N 411.292 3.743 30 1 HHEF N#Cc1nc(Cl)cc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018477 DCAFNSMIQIUPNF-UHFFFAOYSA-N 409.858 3.968 30 1 HHEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 33820930 QTUNPULUQOEUGW-DCKHNJRBSA-N 400.515 3.561 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95874833 VEJUUUNBDDGZGR-ISJGIBHGSA-N 423.601 3.715 30 1 HHEF Cc1ccc(/N=C/C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 169693805 UJHWCDIFBQCXTK-CJLVFECKSA-N 413.520 3.971 30 1 HHEF CCCC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](O)(C(=O)O)[C@]4(C)C[C@H](O)[C@]3(F)[C@]12C 299809736 SWZBCMHZBMVOTG-GRERRRSJSA-N 420.521 3.589 30 1 HHEF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnc2c(C#N)cnn12 587791746 GHBVOLLVGUXPMO-DGIBIBHMSA-N 414.282 3.609 30 1 HHEF Nc1c(F)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587892467 SRCVXVAVCSSAKY-UHFFFAOYSA-N 405.178 3.842 30 1 HHEF CCCS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896722 UDYKRZVWQZQLSJ-UHFFFAOYSA-N 424.349 3.888 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(N2CCNCC2)c1 587904304 HXPUCXHEUBRZLJ-UHFFFAOYSA-N 405.723 3.921 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@@H]1CC[C@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]21C 2356459367 JOJBHDMLFDFDDO-KKBBWNMBSA-N 416.514 3.906 30 1 HHEF CO[C@H]1[C@@H]2c3ccccc3[C@@](C#N)(Cc3ccc4c(c32)OCO4)N1C(=O)c1ccccc1 17193793 JYWSNCCKKCAJKK-RZFJZAQRSA-N 424.456 3.951 30 1 HHEF Cc1nn(CC(F)F)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892025 JUDSHQPMISBPSG-UHFFFAOYSA-N 400.256 3.782 30 1 HHEF COc1ccc([C@@]2(C#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962917839 GPKJBLTWJDQTMI-LADGPHEKSA-N 416.433 3.559 30 1 HHEF CN1C(=O)C[C@H]2CN[C@@](C#CC(=O)c3ccccc3)(c3ccccc3)c3cccc1c32 963030193 QACXBEGXTMVOOM-DCFHFQCYSA-N 406.485 3.870 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCC#N)c1ccco1 963155474 YNGKBLOILBHKAB-ORAYPTAESA-N 403.460 3.530 30 1 HHEF Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)C1=CC(=O)CC(C)(C)O1 11817887 CNZCOGBMNXQISQ-GOSISDBHSA-N 407.514 3.962 30 3 HHEF O=S(=O)(c1ccccc1)n1cc(/C=C2C(=N/O)/C3CCN/2CC3)c2ccccc21 102772841 QYLLHZPYYVNDRC-FFRCMLGQSA-N 407.495 3.775 30 1 HHEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCCN(C)C 169704809 CGLSRKYXSTWZTM-UHFFFAOYSA-N 401.470 3.609 30 1 HHEF CCCCOC(=O)[C@H](CC(=O)/C=C/c1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1 238771532 XCQAASSXTXUNAU-PFWMLDTASA-N 414.454 3.684 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@@H]3C=C(C)[C@H](C[C@@H]3C(C)C)[C@H]2C1=O 253685593 ZARVYXMBTFXRGQ-CSFIWKJBSA-N 401.576 3.742 30 1 HHEF CC[C@H](C)C(=O)Oc1c(O)c(OC)c(O)c(C(=O)C=Cc2ccccc2)c1OC 2356562714 BICSVVFMOSJUCU-ZDUSSCGKSA-N 400.427 3.963 30 1 HHEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@](C)(OC(C)=O)[C@H]2O1 2356804139 XRDLOVOQIKNKOT-MKRNTKKCSA-N 422.562 3.797 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@@H]2[C@@H]3C=C(C)[C@H](C[C@@H]3C(C)C)[C@H]2C1=O 101911899 ZARVYXMBTFXRGQ-CGXIMATESA-N 401.576 3.742 30 1 HHEF CC(C)C[C@@H](C=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1 27618725 IHZUPLAHJKEZQN-SFTDATJTSA-N 402.535 3.982 30 1 HHEF CCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc([N+](=O)[O-])cc2)n1 82148630 NWRKKJRYGGPFPH-UHFFFAOYSA-N 421.461 3.533 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(F)(F)F)cc1O 587891894 RKZVCIMZKNHGDJ-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(N)=C(Cl)C(=O)c1ccccc12 587707453 VWQXSBQKKHLQFC-ZRNGKTOUSA-N 421.697 3.971 30 1 HHEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)o1 587890654 PUFQKRXPJITBRJ-UHFFFAOYSA-N 415.070 3.872 30 1 HHEF COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1 1857609625 YAQFGUSAMGFXMD-RBUKOAKNSA-N 417.431 3.672 30 1 HHEF COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2C[C@H]2C)cc1 6437909 OYRAFGCWMBNYEL-HQDUUXOMSA-N 401.466 3.561 30 1 HHEF CN1[C@@H]2CC[C@@H]1/C(=C/c1cccc3c1OCO3)C(=O)/C2=C\c1cccc2c1OCO2 102938730 VVLVAECBUVDNRV-MKTAEPBNSA-N 403.434 3.657 30 1 HHEF CC(C)c1ccccc1N(C)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1 118363291 UQOUESVIHLJTMM-UHFFFAOYSA-N 413.522 3.554 30 1 HHEF Cc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)[C@@H](C#N)C(=N)O2 169687117 RHGREDIETPFGDU-AOMKIAJQSA-N 417.856 3.714 30 1 HHEF COc1ccc(/C(O)=C/C=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 299872444 UBDJEMXJJOGKHK-SDFLBUSUSA-N 410.455 3.587 30 1 HHEF aggregator CC1(C)CC(N2CCCCC2)=C/C(=N/[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 377815860 OHTDXSAFYXPXKY-QUOWJWBFSA-N 401.507 3.620 30 1 HHEF CCOC(=O)[C@H]([C@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-] 587104249 FPKPQJPLMNLBJA-XMHCIUCPSA-N 416.433 3.760 30 1 HHEF O=C(O)CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894538 NZNJGMBRKMBMCY-UHFFFAOYSA-N 424.255 3.696 30 1 HHEF COc1ccc(NC(=O)[C@@H]2C(=S)NC(=N)[C@@H](C#N)[C@@H]2c2ccc(Cl)cc2)cc1 1857601120 QVZKPDYJUKQPKE-YESZJQIVSA-N 412.902 3.735 30 1 HHEF COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)cc(OC)c1OC 1857746014 PTAVIMHKSPJEHM-AATRIKPKSA-N 408.410 3.727 30 1 HHEF CN(C)CCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 40915160 AAZSJWCWXIAUHW-NTCAYCPXSA-N 406.530 3.682 30 1 HHEF COc1cc(C(=O)ON=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC 58602765 CENFBAORUKIHTM-UHFFFAOYSA-N 417.417 3.866 30 1 HHEF C[C@@H]([C@@H](O)c1ccccc1)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 82051528 ZBYBAVSRYCJWFR-MWCQXQSVSA-N 413.558 3.566 30 1 HHEF N#CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCc1ccccc1 82065465 DAJFNLYYIJOBTR-QHCPKHFHSA-N 413.477 3.831 30 1 HHEF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)c3cccc(F)c3)[C@H]2C#N)cc1 95897861 HAJGKGKSYKDSCT-WMTXJRDZSA-N 416.452 3.994 30 1 HHEF CN(CC(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO)Cc1ccccc1 101075683 ZPCFZAQAGYALRC-QHCPKHFHSA-N 418.493 3.844 30 1 HHEF N#C[C@H](Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1)NC(=O)[C@H]1NC2CCC1CC2 169709130 ASHCBEYYVNPBGG-DRHHIBKESA-N 413.443 3.852 30 1 HHEF COC(=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 253637028 APDAVSRBGOMGNO-YVZWQRGMSA-N 410.510 3.625 30 1 HHEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426599 ABFJXGAYBODLGR-AJTFRIOCSA-N 423.468 3.749 30 1 HHEF COc1cc([N+](=O)[O-])ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875287 QTHZKRXMYRXJNV-UHFFFAOYSA-N 407.253 3.815 30 1 HHEF COC(=O)/C=C/c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879571 VBLHAMBZTBQGBO-PKNBQFBNSA-N 402.277 3.890 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CC(=O)NC1CC1 587879777 IZNSOXIZOFSBNG-UHFFFAOYSA-N 415.320 3.525 30 1 HHEF CC(=O)N1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884160 FHJGXGZZHILGSV-UHFFFAOYSA-N 401.293 3.613 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCC2)nc1F 587896736 XREJTTOAWQLGKL-UHFFFAOYSA-N 406.288 3.838 30 1 HHEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1ccc(B2O[C@H](C)CC(C)(C)O2)cc1 963636443 QVXAUWBFWAZBDM-QLODZENZSA-N 423.362 3.801 30 1 HHEF CC(C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(N)=O 587878319 XRIVZVVCJWFAFN-UHFFFAOYSA-N 419.308 3.590 30 1 HHEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c1O[C@@H](c1ccccc1)[C@@H](O)C3=O)C=CC(C)(C)O2 2356489761 JAJUIQORHRAYGX-WTNAPCKOSA-N 422.477 3.733 30 1 HHEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C([C@H](O)CC=C(C)C)[C@H]1CC(=O)OC 2356412256 LNYCDCWJYUTOOQ-SQMBMXPBSA-N 422.518 3.618 30 1 HHEF C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 100369309 ZFMVWAWSKLAVOE-PCWWUVHHSA-N 414.505 3.739 30 3 HHEF in-vitro CCOC(=O)C1=C(O)C2(CCC(=CC(=O)OC)CC2)c2ccc(Cl)cc2C1=O 1911571838 AQWRVLSMBNNVEF-UHFFFAOYSA-N 404.846 3.823 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2nc(O)[nH]c12 587888809 OAOFZBSKJAPAST-UHFFFAOYSA-N 408.672 3.939 30 1 HHEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587805088 GLHQESYUIAJISN-MCOIJGOFSA-N 424.310 3.662 30 1 HHEF COC(=O)CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883023 SBEKSEFBTHPZIW-UHFFFAOYSA-N 404.293 3.809 30 1 HHEF CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1 587895381 CVGLHRVCEKPEKC-UHFFFAOYSA-N 400.718 3.869 30 1 HHEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1 13525678 YGUVOOUQYJTATD-DEOSSOPVSA-N 404.558 3.875 30 1 HHEF O=[N+]([O-])c1ccc(NN=C2c3ccccc3S(=O)c3ccccc32)c([N+](=O)[O-])c1 27523091 SLVTWFQJLBVRRZ-UHFFFAOYSA-N 408.395 3.848 30 1 HHEF CCOCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 28012916 VVIATLJGKYCUCO-FJUMOMBPSA-N 417.546 3.950 30 1 HHEF CCCCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O 71318781 IBUPDMMMNDTFGH-UHFFFAOYSA-N 401.421 3.959 30 1 HHEF O=C(C[C@H](CCO)c1ccc(Cl)cc1Cl)NOC(=O)NCc1ccccc1 103232277 KBNVFBHIKMWLBG-AWEZNQCLSA-N 411.285 3.807 30 1 HHEF CC1(C)c2[nH]nc(Nc3cc(C#N)ccn3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 115987596 GRWQUVBTXBVOTA-SJLPKXTDSA-N 413.485 3.736 30 1 HHEF O=Cc1c[nH]nc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883775 XTYPQJKWVORLPO-UHFFFAOYSA-N 412.276 3.906 30 1 HHEF C=CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897830 XEYBJAGGJWQBLY-UHFFFAOYSA-N 407.322 3.681 30 1 HHEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1c2cnc(O)c1C(N)=O 963200063 ZWGYFFOCWIJPNJ-NVQXNPDNSA-N 424.504 3.589 30 1 HHEF CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O 1772578408 MJFMMWISMNQZBL-VGSWGCGISA-N 407.514 3.961 30 1 HHEF C=C1[C@H](OC(C)=O)C[C@@H]2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]12 2356406113 NCTAMOJSOIBQHX-RPHTVSPISA-N 408.491 3.529 30 1 HHEF CC(C)=CCCC(C)=CCOc1ccc(C[C@@H]2C(=O)N(O)[C@H](C)C(=O)N2O)cc1 2356424573 WCYBTDMAWAVVIW-YLJYHZDGSA-N 402.491 3.507 30 1 HHEF C=CC1=C2C=C(C3CC3)N(CC3CC3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O 13817672 HMVAFXCVNWYSPC-DEOSSOPVSA-N 405.450 3.733 30 3 HHEF CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNC2CC2)c(OC)c1 44202015 WCLXZTQWSOMFKU-FQEVSTJZSA-N 406.567 3.554 30 1 HHEF COc1ccc(/C=N/OC[C@@H](CN2CCCCC2)OC(C)=O)cc1OC1CCCC1 45255547 KNPIBRDGIYPBFO-MNQDVBFDSA-N 418.534 3.785 30 1 HHEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(N3CCN(C)CC3)cc1)CC2=O 587477246 WXBZBTUGROTRBZ-RUZDIDTESA-N 419.525 3.871 30 1 HHEF COC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1 587875033 NCZUXZFROVVSBM-UHFFFAOYSA-N 420.292 3.693 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc(S)n[nH]2)c1 587896750 PHODVRZTXWKICP-UHFFFAOYSA-N 417.321 3.778 30 1 HHEF COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl 1487393 VDXZLVXFVYDBNH-UHFFFAOYSA-N 423.904 3.737 30 1 HHEF CC(C)=CCCC(C)=CCOc1ccc(C[C@@H]2C(=O)N(O)[C@@H](C)C(=O)N2O)cc1 2356424570 WCYBTDMAWAVVIW-FXAWDEMLSA-N 402.491 3.507 30 1 HHEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@H]2[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 2356654220 XNWFPHBQHHJSBX-GGFUATMVSA-N 424.493 3.808 30 1 HHEF Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NC(C)(C)C)cc1 35826850 GPCDDSGATDSOEO-UHFFFAOYSA-N 407.448 3.686 30 1 HHEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCN(C)CC2)cc1C 72182521 GRBQNFFWPMMRHF-ATJXCDBQSA-N 400.548 3.986 30 1 HHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95668186 KMTCVIQCKHHAAO-ZLNRFVROSA-N 408.523 3.685 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(Br)cc1C(=O)O 587899354 BQOICBNWROQATB-UHFFFAOYSA-N 409.619 3.907 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nc(N)sc2c1 587898793 NJWAJNCYEGEPOT-UHFFFAOYSA-N 420.321 3.904 30 1 HHEF CCOc1ccc(C/C(O)=C2\C(=O)CC(C)(C)C\C2=N\CC(=O)O)cc1OCC 1779851143 SJKVBTSRVMFPJD-NSXSZTHXSA-N 403.475 3.753 30 1 HHEF C[C@H](C(=O)NO)N1CCN(c2ccc(OCc3cccc4ccccc34)cc2)C1=O 40394433 LWJGUFNDLGPLFS-MRXNPFEDSA-N 405.454 3.555 30 1 HHEF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1 143262270 MWBABUBJXYMUNM-LBPRGKRZSA-N 410.416 3.725 30 1 HHEF COC1=C(OC)[C@]23C(=CC1=O)C[C@@H](C)[C@]2(C)Cc1cc(OC)c(OC)c(OC)c13 299846773 YAXSPAFKCPLUNJ-SBYUVDGLSA-N 400.471 3.566 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCOCC2)cc1 587883242 BZTVZDBUPCVXLB-UHFFFAOYSA-N 417.336 3.536 30 1 HHEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1Br 587889602 OWIBNNRKPICKGR-UHFFFAOYSA-N 423.097 3.733 30 1 HHEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)C=C(C)C 1911573809 MGDBCVYPNRYTHH-SATCUYNKSA-N 410.510 3.586 30 1 HHEF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCC#N)cc1 4080753 RIKXGQPBVQMWGQ-ICSRJNTNSA-N 414.868 3.667 30 1 HHEF COCOc1ccc(OC)cc1C(=O)[C@@H]1O[C@H]1c1ccc(OC)c(Br)c1 8689793 LLDVKAZCVXOCSM-OALUTQOASA-N 423.259 3.772 30 1 HHEF CC1=C2[C@H]3OC(=O)[C@@H](CN4CCc5[nH]c6ccccc6c5C4)[C@@H]3CC[C@@]2(C)C=CC1=O 82052960 MSBQMHNSXACOFP-IWVSEJLGSA-N 416.521 3.939 30 1 HHEF C=C1C[C@H]2O[C@@H]3[C@H]4[C@H](CC[C@@](C)(OC(=O)CCC)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 195370492 UCDUEWRTJNDUNP-QCZDNPERSA-N 420.546 3.551 30 1 HHEF Cc1cc(C#N)c(C(F)(F)F)cc1N1C(=O)N(C)[C@](C)(c2ccc(O)cc2)C1=O 95575014 XSCIIJCWTGDBCE-LJQANCHMSA-N 403.360 3.905 30 1 HHEF COC(=O)c1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587571209 PQNDRNBFVMHQOG-GBXCKJPGSA-N 415.401 3.950 30 1 HHEF O=Cc1ccc(-n2cccn2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880046 OUWQDDGPCRBJHS-UHFFFAOYSA-N 412.276 3.702 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1[C@H](C=O)c1ccc(F)cc1 963150311 VDTSWEGUHJFCHE-VNQPRFMTSA-N 420.462 3.552 30 1 HHEF C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(C(C)C)cc2)n1 1857549592 XMRABUIVKYDWIU-UHFFFAOYSA-N 407.528 3.539 30 1 HHEF O=C1c2c(O)cccc2C(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cccc(O)c21 13732231 VIGFACAVDTVYPO-FMIVXFBMSA-N 401.374 3.965 30 1 HHEF C=C(C)CCNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N 42920126 JMFSNVDWLIQZMS-UHFFFAOYSA-N 423.694 3.820 30 1 HHEF COC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@@H]1c1ccccc1 45496399 GSSMRNOUSDSJMX-AUSIDOKSSA-N 424.472 3.504 30 1 HHEF COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/C[C@H]2CCCO2)cc1 101954838 HRCFXACQACUADC-IXOWOOARSA-N 422.441 3.760 30 1 HHEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@@H]1C 103245157 HWTHFRKNFYKYSG-RTHLEPHNSA-N 417.097 3.906 30 1 HHEF C=CCOC(=O)N1CCc2c(c(=O)oc3c(C=O)c(OCc4ccccc4)ccc23)C1 169347632 QCBIQHBPMMAKSW-UHFFFAOYSA-N 419.433 3.865 30 1 HHEF CC(C)OC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C 299852785 XMPQSDXQWBEHBP-SJLPKXTDSA-N 407.470 3.591 30 1 HHEF CS(=O)(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586908973 DDNRAYPQJRZVQQ-NRFANRHFSA-N 404.532 3.616 30 1 HHEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](Cc2ccccn2)(C(F)(F)F)N1 962699442 OJGZUORQTZORBC-HOCLYGCPSA-N 422.300 3.839 30 1 HHEF C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO 2356343202 MBRXSOUHUFBPQC-KUMKRCPRSA-N 412.904 3.975 30 1 HHEF 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](O)CCCO)C1 2356354727 PJPMWSOGDJOBPG-DRQARUROSA-N 403.607 3.697 30 1 HHEF O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc3ccccc3c2)C=C1 28115296 DNESXTUCTHUNKD-UHFFFAOYSA-N 415.470 3.914 30 1 HHEF 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)C=C(C)C 39163457 ABNWHWPBPCVFDS-ZMLBSWEPSA-N 418.530 3.988 30 1 HHEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3)cc1 95877716 NELVPJRZIKKFOW-FGCOXFRFSA-N 410.477 3.610 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95898228 POAXSVANNSAIAV-YTFSRNRJSA-N 408.523 3.685 30 1 HHEF O=S1(=O)C(/C=N/C[C@H]2CCCO2)=C(O)c2sccc2N1Cc1ccccc1 103536950 HBVILFIAPKDJIH-RVZJCZPVSA-N 404.513 3.575 30 1 HHEF 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)o1 169295624 UXRQBTIHZAIGTD-QPDHVZKLSA-N 401.459 3.993 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cncc(Cl)c1 473200871 HKEGIFJWRRQUHC-UHFFFAOYSA-N 404.810 3.734 30 1 HHEF CCOC(=O)c1nn(-c2ccccc2C#Cc2cc(Cl)ccc2OC)c(N)c1C#N 587902232 AMLNVJPDOYLVMT-UHFFFAOYSA-N 420.856 3.565 30 1 HHEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12 1857580552 FDLPDFZJOWGTFN-FQEVSTJZSA-N 403.417 3.874 30 1 HHEF O=C(NO)c1ccc(NC(=O)C2(c3ccc(Cl)c(Cl)c3)CCOCC2)cc1 1911584018 CGLPZYKBXZPGKO-UHFFFAOYSA-N 409.269 3.799 30 1 HHEF COC1=CC(=O)/C(=C2\C[C@H](c3ccc(OC)cc3)N(C(=O)c3ccccc3)N2)C=C1 104001670 LTQUPDNCEOXPCO-PAGUQTEISA-N 402.450 3.710 30 3 HHEF CC(C)(C)NC(=O)c1ccccc1C#C[C@@H](O)Cc1ccccc1C(=O)NC(C)(C)C 5885592 ZUEHJTIEUBLEPU-HXUWFJFHSA-N 420.553 3.698 30 1 HHEF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)CC#N)cc3)C2)ccn1 169709400 SUVGAIORYAJWPQ-UWJYYQICSA-N 408.502 3.617 30 1 HHEF COc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C#N 473194506 PUVNLIIPEGBQOD-UHFFFAOYSA-N 424.413 3.566 30 1 HHEF N#Cc1cccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586945677 KGLJKCOYSPNMRL-UHFFFAOYSA-N 400.510 3.703 30 1 HHEF NC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886610 NHBOHIXCFMCYHV-UHFFFAOYSA-N 401.249 3.549 30 1 HHEF CN1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 73294124 GDNJNIUFRZTATA-MHZLTWQESA-N 420.468 3.750 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCC4(CCCC4)C3)nc2)cc1 113411844 QNOTYQFQTTUCMO-IBGZPJMESA-N 402.542 3.714 30 1 HHEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240527 VIRZXNZBVGKAMB-TWWFPWMWSA-N 421.501 3.861 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)[C@@H]2CCOC2)s1 587897626 MUUIMVSRFLNXLH-JLTOFOAXSA-N 424.349 3.835 30 1 HHEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=C[C@]4(c5c(F)cccc5C[C@@H]5CCCN54)[C@@]3(C)[C@@H](O)[C@H]12 963093420 BOTHSQCYGRFJHF-OBMHENPASA-N 423.528 3.732 30 1 HHEF CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356846610 OOSULXQGVCIHGJ-UHFFFAOYSA-N 422.444 3.862 30 1 HHEF O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@H](CS)Cc1ccc(C(F)(F)F)cc1 13449806 GSHJHIOHCADCIA-LBPRGKRZSA-N 419.446 3.679 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4c3OCO4)c2)ccc1F 45498502 UWQZQLAPPHQLIU-UHFFFAOYSA-N 412.398 3.599 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95874715 DZJAPIIKSITLQC-KKUQBAQOSA-N 403.570 3.658 30 1 HHEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)c1cccc(Cl)c1 587072364 VAJKNBSUXFBFFY-ZDUSSCGKSA-N 423.864 3.558 30 1 HHEF C=CCOC(=O)NC1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587576379 GOIHXANRCRNYNM-HVWVKJRRSA-N 409.438 3.947 30 1 HHEF CO[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 2356429793 IFFRMUPHOJDCJS-QUYMENHVSA-N 404.503 3.697 30 1 HHEF CN(C)CCCOc1ccc(-c2csc(/N=C(/N)NCc3ccccc3)n2)cc1 45323023 XHGCIEAZRCUVJM-UHFFFAOYSA-N 409.559 3.877 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1/C=N/O[C@@H](C)c1cccc(C(F)(F)F)c1 95618465 PQHXFGUTAAIHOC-CSRVXGAMSA-N 407.392 3.914 30 1 HHEF endogenous,in-man N#C[C@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95667943 AIULFUOHNRRCAM-JBRSBNLGSA-N 400.453 3.914 30 1 HHEF CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C)cc2C)C=C[C@H]1OC(=O)OCC 253989197 ZXQQBBKWKGMNQQ-AQNXPRMDSA-N 402.443 3.693 30 1 HHEF O=c1c2c3c(sc2ncn1/N=C/c1ccccc1)CN(Cc1ccccc1)CC3 653762979 QWMPVQXUURWPGV-DHRITJCHSA-N 400.507 3.899 30 1 HHEF CC1=C[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)[C@@H](c2cc[nH]n2)C(=O)O1 963190235 DPAZUZGHQMGROC-CUYJMHBOSA-N 410.477 3.972 30 1 HHEF CC1=C(CCCC(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O 1857579237 UPKKJSAGYINOHU-IBGZPJMESA-N 411.498 3.885 30 1 HHEF O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2)=C/C(=N/O)c2ccccc21 1857582533 LFOXYUPLIOOMFO-UALAHMJOSA-N 411.461 3.785 30 1 HHEF C[C@@H]1CN(C(=O)c2cc3ccccc3o2)CCN1C(=S)Nc1ccc(C#N)cc1 1857590969 NOTOMYJQPMSJOD-OAHLLOKOSA-N 404.495 3.848 30 1 HHEF CC1=C(C(=O)OCc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1857765382 AOXNZSDJWKJCMP-OAQYLSRUSA-N 419.437 3.701 30 1 HHEF CN(C)c1ccc(C#Cc2ncnc3n[nH]c(-c4cccc(Br)c4)c23)cn1 28352851 RGEQZCFPJSLETF-UHFFFAOYSA-N 419.286 3.643 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cccn2)cc1 95582376 VEUKQJVKKWVOQP-UHFFFAOYSA-N 423.479 3.794 30 1 HHEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@@H]1CCN1C(=O)OC(C)(C)C)CC2=O 587475362 KWXMITWWTLELCF-PGRDOPGGSA-N 400.475 3.972 30 1 HHEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C([C@H](O)CC=C(C)C)[C@@H]1CC(=O)OC 2356412255 LNYCDCWJYUTOOQ-NKRSRWBGSA-N 422.518 3.618 30 1 HHEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC3=CCCCC3)nn2)O1 40936253 JLIPDNFAWUDEBX-PJIZGREPSA-N 410.562 3.887 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CN(C)C)c1 587878856 WYBXFXORTOZFKT-UHFFFAOYSA-N 405.325 3.774 30 1 HHEF CC(C)[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)CCN1 1772654732 MKRVJSDMABUGAT-HSZRJFAPSA-N 400.482 3.969 30 1 HHEF 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)C(C)C 34059642 SBQZVFFOLZBITC-CWDDIONUSA-N 406.519 3.678 30 1 HHEF biogenic O=C(/C=C/c1ccc(O)cc1O)c1ccc(NS(=O)(=O)c2cccc(O)c2)cc1 138051248 GOLZLHYEIXAWRL-YRNVUSSQSA-N 411.435 3.500 30 1 HHEF COc1ccc(Oc2ncc(C#Cc3ccc(C[C@H](C)NC(C)=O)cc3)cn2)cc1 169706426 GVTWVDBSMUAPDI-KRWDZBQOSA-N 401.466 3.744 30 1 HHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(C)=O)C1 2356714591 CQECCMSXKPVNCN-VQVUOBIDSA-N 422.518 3.511 30 1 HHEF C=CC1=C2C=C(C3CC3)N(CC(C)C)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O 13817794 WYARXTHUNALKPX-XMMPIXPASA-N 407.466 3.979 30 1 HHEF C[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C 2356406237 QZAMIRPHNVBTIV-LQUDHIQXSA-N 400.559 3.713 30 1 HHEF NC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1 34962199 DLNPHAFNMNLYRY-UHFFFAOYSA-N 413.138 3.797 30 1 HHEF in-vivo C=CCN1C(=O)S[C@H](Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)C1=O 587039168 QPRHULAJCUASBP-CQSZACIVSA-N 424.320 3.905 30 1 HHEF COc1ccc(NC(=O)[C@@H]2C(=S)NC(=N)[C@@H](C#N)[C@H]2c2ccc(Cl)cc2)cc1 1857601118 QVZKPDYJUKQPKE-GVDBMIGSSA-N 412.902 3.735 30 1 HHEF O=C(COc1ccc(C(=O)/C=C/c2ccco2)cc1)Nc1ccc2c(c1)COC2=O 1857774751 BCZDVZJINASPJB-CSKARUKUSA-N 403.390 3.864 30 1 HHEF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCC#N)cc1 4043413 IKXVAYFUXXEOOR-UYAOXDASSA-N 414.868 3.667 30 1 HHEF CCCCCc1c(C(=O)O)c(O)cc2c1[C@@]1(C(=O)O2)C(CCC)=CC(=O)C=C1OC 2356604528 YKIVLKOVDRIXKW-HSZRJFAPSA-N 414.454 3.819 30 1 HHEF O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CCCCC1)NO 147356216 UKQCLPKSHLEEQY-UHFFFAOYSA-N 408.549 3.720 30 1 HHEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(F)c1 473197564 BLIXKFAEAUAGFR-UHFFFAOYSA-N 412.377 3.696 30 1 HHEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587430928 HXBZCQTYIFTFFI-KOSHJBKYSA-N 415.449 3.970 30 1 HHEF C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 12487716 UADJZERYAAIURI-LADGPHEKSA-N 404.462 3.820 30 3 HHEF CCOC(=O)C1=C(NCC2=C(O)C(=O)c3ccccc3C2=O)S[C@H]2CCCC[C@@H]12 1857635903 ZTLNKMGCKAJRBX-ZBFHGGJFSA-N 413.495 3.548 30 1 HHEF COc1cccc(CO[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)c1 28956705 DYFABUWRBAMROY-FQEVSTJZSA-N 400.475 3.675 30 1 HHEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCc3ccccc3)nn2)O1 40409569 PIYHXUPFIQPWOT-MYSJAJEPSA-N 420.557 3.630 30 1 HHEF COc1cc(C(=O)O[C@H]2C=C(C)C(=O)C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 206456621 OZMABICMIHKNMC-KKSHJYNMSA-N 402.487 3.649 30 1 HHEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(CCOC)CC3)c2O)c1 1857745030 VYMBUGYYDVRKIG-UHFFFAOYSA-N 422.569 3.986 30 1 HHEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1857765344 PHYINXFEXFCFCX-NRFANRHFSA-N 419.437 3.701 30 1 HHEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12 2356483428 KMODIHMAXVBYHP-AWEZNQCLSA-N 412.438 3.975 30 1 HHEF CC=C[C@H](O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C 2356563258 UVBQBSNVVCZFQB-ZDPRQNFVSA-N 400.559 3.713 30 1 HHEF C#CCOc1ccc(CCNC(=O)[C@@H](OCC=C)c2ccc(Cl)cc2)cc1OC 43123313 QQWXJEIAABONPX-QFIPXVFZSA-N 413.901 3.963 30 1 HHEF CC1=C[C@@H](O)[C@H](/C=C(\C)CC[C@@H]2[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H](C[C@@]2(C)O)[C@H]34)C1=O 238734141 FJSZKXFVEBZQTH-PYKWJRMISA-N 416.558 3.728 30 1 HHEF C/C(N[C@H](CO)C(C)C)=C1\C(=O)CC(C)(C)C[C@]12NCCc1cc(Cl)ccc12 963391692 WVFRDPOOIFQNRQ-ZNZBXRNOSA-N 404.982 3.951 30 1 HHEF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2C(C)C)cc1 165763548 IYCZOMGTSUJAMH-HXUWFJFHSA-N 423.465 3.938 30 1 HHEF N#Cc1nc(NCc2cccc(-c3ccc4cc[nH]c4c3)c2)c2ncn(CCCO)c2n1 45303312 BFJRLYQUSWBFAL-UHFFFAOYSA-N 423.480 3.841 30 1 HHEF CCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 96939264 HWENGHCULNSUQK-ZRDIBKRKSA-N 422.595 3.951 30 1 HHEF COC(=O)c1ccccc1N/N=C1\c2cccc(O)c2C(=O)c2c1cc(C)nc2C 203397464 JWOIMJMWZJQIMB-YYADALCUSA-N 401.422 3.600 30 1 HHEF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 586936582 IVPODIQLDCUYDQ-HNNXBMFYSA-N 424.313 3.812 30 1 HHEF Cc1c(I)cnn1[C@H](C)c1nc2cc(C#N)cc(Cl)c2[nH]1 587181903 HOIUYVVMTCREOX-MRVPVSSYSA-N 411.634 3.807 30 1 HHEF OCCCCCCCCCCCCCCCC/N=C1/SC[C@H]2[C@H](O)[C@@H](O)CN12 1772582340 FAQKUJNDGVUWBQ-HASDJUPYSA-N 414.656 3.949 30 1 HHEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(O)c(OC)c(OC)c2)c(OC)c1 13311416 FIUKDYRAJAEJPH-RNODOKPDSA-N 404.459 3.656 30 1 HHEF endogenous,in-man CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccccc2)sc2c1CCCC2 28565027 FBEMWXLJTCNZNE-UHFFFAOYSA-N 408.501 3.518 30 1 HHEF COc1ccc(OC)c(/C=N/Nc2nc(NC3CCN(C)CC3)c3ccccc3n2)c1 84713513 WVYVWRXYLLLRRL-BUVRLJJBSA-N 420.517 3.599 30 1 HHEF COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccnc2)c1 100455302 WBTAEIJMGSAPIV-MRJHHRETSA-N 416.433 3.725 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]21 118930302 PDGUOHXMRGDZCV-WFAKWHLLSA-N 424.537 3.705 30 1 HHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H]4OCC[C@@H]24)[C@]13C(=O)O 169343340 RRMMTQWCDYUJSO-NWSRJTJQSA-N 413.514 3.660 30 1 HHEF Cc1cc(C#Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)ccc1[N+](=O)[O-] 587261607 DJZAVTOQUUCDCT-UHFFFAOYSA-N 400.188 3.640 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)C2CCC2)n1 587890049 MLBHCFBCEKQINU-UHFFFAOYSA-N 416.308 3.837 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N[C@H](CCSC)C(=O)O 587919490 PDTNRLSRZOERSE-GOSISDBHSA-N 417.914 3.685 30 1 HHEF COc1cc(C[C@@H]2CC#C[C@H]3C[C@@H](CC[C@@H]3C)[C@@H](O)C[C@@H]2OC(C)=O)ccc1O 2356363847 NCASPTQJLARIGS-YTPVBNAFSA-N 400.515 3.702 30 1 HHEF COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)ccc1O 2356546872 UFAJJJAXWIXIJS-RRPPUSTOSA-N 404.503 3.847 30 1 HHEF C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@@H](O)[C@H]3O 13398994 AMSRLBLJHNYGNW-PXNSSMCTSA-N 414.498 3.991 30 1 HHEF endogenous,in-man C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(OC)c(Br)c1 103539336 APXCFJLYWCYTMX-RIBQPWQFSA-N 405.252 3.717 30 1 HHEF CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2-c2ccc(Br)cc21 169331537 OKDPDXGIFLYBOH-QETBKQIWSA-N 403.320 3.948 30 1 HHEF O=Cc1cnn(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c1 587881869 FPEPQQFKGVSJAO-UHFFFAOYSA-N 412.276 3.702 30 1 HHEF Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCN(Cc1ccccc1)C3 653767614 HHYWBHQKFVBBIT-FSJBWODESA-N 404.495 3.800 30 1 HHEF CO[C@@H]1[C@@H]2c3ccccc3[C@@](C#N)(Cc3ccc4c(c32)OCO4)N1C(=O)c1ccccc1 1619780 JYWSNCCKKCAJKK-RCXJIHSJSA-N 424.456 3.951 30 1 HHEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1C(=O)c1c(O)ncc([C@@]2(O)C=CC(=O)CC2)c1O 2356563572 JKXALCZFBIKVEQ-VOFVFQFWSA-N 411.498 3.657 30 1 HHEF CC(=C[C@@H]1C(=O)C(C)=C[C@@H]1O)CC[C@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@@H]23 2356668125 FJSZKXFVEBZQTH-XMXMIDTRSA-N 416.558 3.728 30 1 HHEF C=C1[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@H]2O[C@@H]([C@@H]1O)[C@H]1C(=C)CC[C@H](C(C)C)[C@@H]21 38938868 OXAMGTGKTQRVNG-RDBUWMOOSA-N 406.563 3.782 30 1 HHEF CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(C#N)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 71317239 VLXPPVIXUWRZQG-QVKFZJNVSA-N 404.466 3.641 30 1 HHEF O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCn1ccnc1)NO 40422971 KLDUYMMXGOVQBM-FMIVXFBMSA-N 415.497 3.627 30 1 HHEF CCCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 137568503 OCHGSLPHQSRFSL-XUVXKRRUSA-N 406.523 3.704 30 1 HHEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(CO)cc3)[C@@H]2c2ccccc2)cc1 113727044 UQDDVQKRFRBKKF-JOCHJYFZSA-N 415.445 3.970 30 1 HHEF CC(=CC=C[C@H](C)C[C@]1(C)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)O)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C 2356444378 TVGPUJOEKQVGKN-OAUNXPRCSA-N 424.578 3.709 30 1 HHEF Cc1cc(/C=N\Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1 13138411 LJWUIXMRDMSGFT-GYRAYZOKSA-N 419.367 3.839 30 1 HHEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(O)c2)cc1 28461791 AYHDUPHUEYBLIM-UHFFFAOYSA-N 421.588 3.637 30 1 HHEF C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OC)O[C@@H](c3ccccc3Br)[C@H]12 49034177 CKEUKZFZILHCED-ZGIXDULVSA-N 407.304 3.952 30 1 HHEF CC1=CC(=O)c2c(ccc([C@H](C)C3=C(C)C(=O)c4cccc(O)c4C3=O)c2O)C1=O 85734978 CCYUHXXDMYBJFJ-NSHDSACASA-N 402.402 3.922 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(Cl)cc2C1 103222918 YTULXYPFCFILML-ATXWFHBDSA-N 411.889 3.969 30 1 HHEF C=C1C(=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O[C@H]([C@@H]1O)[C@H]1C(=C)CC[C@H](C(C)C)[C@H]12 199914896 VVEKPFBHCSXIOG-VTLBMWKRSA-N 404.547 3.990 30 1 HHEF N#Cc1c[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1=N 587889494 XTCDWLARDJCTQH-UHFFFAOYSA-N 409.276 3.536 30 1 HHEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21NC(=N)N(C2CCC2)C1=O 1772639167 NBUINRFQGBDGJT-FNEQHPHYSA-N 417.553 3.694 30 1 HHEF C#CCN(Cc1ccco1)C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1 12451638 NVUQCVHXSNWGHO-HSZRJFAPSA-N 410.539 3.635 30 1 HHEF C#CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587333323 CLVHUAMYNIBNEB-RDGATRHJSA-N 413.404 3.766 30 1 HHEF CNc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)cc1[N+](=O)[O-] 587877475 MKCCKWWZGAIJLK-UHFFFAOYSA-N 417.252 3.525 30 1 HHEF Cc1c(C(N)=O)oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886506 IRYLQRRIOFFYSE-UHFFFAOYSA-N 415.276 3.857 30 1 HHEF COC(=O)c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894381 HFRWELKPCZGSNU-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF Cc1c(O)ccc2c1[C@]([C@@H](C#N)c1ccc(F)cc1)(C(F)(F)F)N[C@H](C(=O)O)C2 963525480 MWEICLAIJSIJNM-YZVOILCLSA-N 408.351 3.504 30 1 HHEF COC(=O)c1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)n1 1857559953 QJECRCHWZCGWSL-BUHFOSPRSA-N 408.417 3.609 30 1 HHEF C=C(C(=O)O)[C@H](C)CCC(C)=CCCC(=CCCC(=CCO)CO)COC(C)=O 2356641430 PIUYIJJDDFMMLN-GOSISDBHSA-N 408.535 3.951 30 1 HHEF CO[C@@H](C(=O)O[C@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O)c1ccccc1 35246738 QGVDDIDIJFDVLG-GHTZIAJQSA-N 406.434 3.662 30 1 HHEF COc1cc([C@@H](CC=C(C)C)OC(=O)[C@H]2CCOC2)c(OC)c2c1C(=O)C=CC2=O 72177749 ZTHOVFILJADDBZ-KBXCAEBGSA-N 414.454 3.616 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(N)=C(Cl)C(=O)c1ccccc12 587703283 GQPBOMRZKBMNHX-HOGDKLEQSA-N 421.697 3.971 30 1 HHEF CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885020 AGGRJXRDNUXCPJ-UHFFFAOYSA-N 408.285 3.684 30 1 HHEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 26188144 LVDQGLPGMOTVSL-KJFLTHLTSA-N 418.603 3.565 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]12)[C@H]1C[C@H]1[C@@]31CCC(=O)O1 253639428 YDIQJONNFLVNGD-DVHQHQSTSA-N 412.526 3.849 30 1 HHEF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 587042507 KSXXXHGBJXYJNJ-OAHLLOKOSA-N 413.890 3.769 30 1 HHEF Nc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Cl)c2o1 587886993 YWNANAYWGDNZLQ-UHFFFAOYSA-N 408.672 4.081 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)o1 587921042 STYDBDNJBYXHGX-UHFFFAOYSA-N 416.842 3.677 30 1 HHEF O=C1C=C(CSC(=S)N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 1857637317 XYRBEHRCJZHVHL-UHFFFAOYSA-N 408.548 3.832 30 1 HHEF COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCC(C)C)C[C@H]1C)C2=O 2356334403 FWXSSMAVADBBBU-XUSGNXJCSA-N 407.894 3.800 30 1 HHEF CSc1ccc(-c2c([C@@H]3CCC(F)(F)C[C@@H]3C(=O)NCC#N)cc[nH]c2=O)cc1 28898001 PRMPFYDBURPTBI-RDJZCZTQSA-N 417.481 3.923 30 1 HHEF COC1=C(OC)C(=O)C([C@@H](CCCCCC(=O)O)c2ccc(F)cc2)=C(C)C1=O 38153655 RIHHLPXGJQAMKS-INIZCTEOSA-N 404.434 3.917 30 1 HHEF NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1Br 45365680 WWVHUIPWMFUTBQ-AQTBWJFISA-N 413.138 3.797 30 1 HHEF CCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCCCN 44247210 WHPRQTVQTQRFCS-YADHBBJMSA-N 424.674 3.861 30 1 HHEF COc1cccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)Cc4ccccc4)[C@H]3CO)cc2)c1 95897514 DMVFOJPWTDQZAN-KYPHJKQUSA-N 412.489 3.784 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc2[nH]c(Cl)nc12 587888861 QXLFDVIPWRNCAY-UHFFFAOYSA-N 407.688 3.937 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CCCCCC2)nc1 587887167 CGZXGWCACXYNFC-UHFFFAOYSA-N 417.340 3.874 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c2c1CCCO2 587887976 GFTUYKLDXMISSI-UHFFFAOYSA-N 418.276 3.727 30 1 HHEF CC(C)C[C@H](NC(=O)c1cc(-c2ccco2)cc(-c2ccco2)c1)C(=O)NCC#N 82065299 IFRHWQATVRZZGS-IBGZPJMESA-N 405.454 3.991 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C(C)C)CC1 169308623 OQHKXBZYZAUOGD-SPSNLJLNSA-N 401.576 3.886 30 1 HHEF COc1cc2c3c(c1)O[C@@H](c1c(CN4CCCC4)c(C#N)c4ccccn14)[C@@H](C2)C3=O 587435719 ISBREAMHBWXJHB-SSOJOUAXSA-N 413.477 3.904 30 1 HHEF CC(=O)OCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886741 XGGLTLMDBAJQTA-UHFFFAOYSA-N 420.292 3.646 30 1 HHEF CCCC(=O)c1c(O)cc(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c1O 238765500 HOVDLOOFRQLCTJ-UHFFFAOYSA-N 418.442 3.541 30 1 HHEF COc1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)NC4CCCC4)[C@H]3CO)cc2)cc1 95896013 JVNYXLDSVNOWJO-XPWALMASSA-N 405.498 3.667 30 1 HHEF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(C#N)cc1 261091889 DQXKGDZRWRTEOG-IBGZPJMESA-N 419.412 3.714 30 1 HHEF Nc1nc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587891461 GAAJQJAGLUQUTA-UHFFFAOYSA-N 408.232 3.761 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccc3c(c1)OCO3)O2 587392220 RWVHDOJSKRBWLK-FQEVSTJZSA-N 416.437 3.790 30 1 HHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1[N+](=O)[O-] 587876261 BTUGHUBIGBODCB-UHFFFAOYSA-N 412.660 3.848 30 1 HHEF N#Cc1cccc(C[C@@]2(c3cccnc3Cl)NCCc3c(C(=O)O)cccc32)c1 963130031 HYGQCCPYUJRGIM-HSZRJFAPSA-N 403.869 3.937 30 1 HHEF CC(C)C[C@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13861170 LPOQRJAOIAXGPJ-ACRUOGEOSA-N 415.555 3.708 30 1 HHEF CC(C)Cc1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 169708121 VHWFXTUCUKDYHE-JOCHJYFZSA-N 403.544 3.793 30 1 HHEF N#Cc1cccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)c1 4238234 QMUWFKKFMKRKLI-LJQANCHMSA-N 424.464 3.648 30 1 HHEF CN(C)CCO/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 27214441 MKIKNZBEAPEHTK-CELIZCJESA-N 406.611 3.685 30 1 HHEF CCC#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82069197 MZAHZBOMXBFXMR-NRFANRHFSA-N 416.477 3.948 30 1 HHEF C[C@@H]1CN(c2cc(F)cc(C#N)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21 473084106 QIYBZCGKVJEWIW-GFCCVEGCSA-N 411.824 3.743 30 1 HHEF C/C=C/C=C/[C@@H]1CC[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)[C@H]([C@@H](C)O)NC1=O 653856196 GHVHPNHTTVISHO-DXEREPDNSA-N 401.547 3.848 30 1 HHEF CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Br)c(C)cc32)/Nc2ccccc2/1 100374901 LQKYIKKSTNBSJC-IMVJFLJXSA-N 412.243 3.814 30 1 HHEF CO[C@]12C=C3C(=O)c4c(O)cccc4O[C@@]34C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C4=O 299831219 AVKWWEJYPMZXJR-TXCSNJEZSA-N 410.466 3.524 30 1 HHEF Cc1cc([N+](=O)[O-])c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587877046 SQHQIPUCJAPUAC-UHFFFAOYSA-N 406.269 3.811 30 1 HHEF COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCCC(=O)NO 653707394 CTRUMQDRGHEXEI-UHFFFAOYSA-N 400.410 3.576 30 1 HHEF CCn1cc(CN(C[C@@H]2C(=O)O[C@H]3[C@H]2CCC(C)=CCC[C@@]2(C)O[C@H]32)C(C)C)cn1 1857576906 PUYDSSOTTZVSKI-VZGLXOSZSA-N 415.578 3.949 30 1 HHEF CCCCCCCCCCCCCC[C@@H](O)CC[C@@H](O)CC(=O)OC(CO)CO 2356374632 APQVBPQAGBEHBZ-NHCUHLMSSA-N 418.615 3.866 30 1 HHEF C[C@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 28222866 PAQMWSSIEPBQMM-MZUYVBJCSA-N 401.344 3.638 30 1 HHEF CCC#CCOC(=O)CNC(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1 82072243 CBPBOBQZNOMKGM-UHFFFAOYSA-N 412.486 3.987 30 1 HHEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)c1ccc2nc[nH]c2c1 95578605 HZGPEFPCTNMFSB-IBGZPJMESA-N 413.359 3.767 30 1 HHEF COc1cc(CCC(=O)/C=C(\O)CCc2cc(F)c(O)c(OC)c2)cc(F)c1O 103077212 KIMWKFAYRGHLRD-KAMYIIQDSA-N 408.397 3.970 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(I)c1)O2 587387585 VAKFFUUFWYGCRE-GOSISDBHSA-N 418.234 3.956 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc(C(F)(F)F)c1O 587893046 RXHZLWDHJYTEMJ-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1C[C@H](SCCO)C1=C2C(=O)C(=O)C(C(C)C)=C1 1857586522 YARIKFXTFDZVQR-HKARXFIJSA-N 420.571 3.501 30 1 HHEF CC=C[C@@]1(O)Cc2c(oc(O)c2C=O)C2=C(C(=O)CCCCCCC)C(=O)O[C@@]21C 2356735630 NHVGGOQRKIKXEW-XZOQPEGZSA-N 416.470 3.660 30 1 HHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)/C=C(\c2ccccc2)C(F)(F)F)CC1 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)c3c(O)ccc(O)c32)N1 587834361 RRAZFAAVLMHBPE-AYLIAGHASA-N 404.235 3.530 30 1 HHEF COc1ccc([C@]2(C#N)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962917841 GPKJBLTWJDQTMI-UPVQGACJSA-N 416.433 3.559 30 1 HHEF N#CC[C@H]1CC[C@H](n2c(CC(=O)NCC(F)(F)F)nc3c[nH]c4nccc-4c32)CC1 1857541229 JNUDIJJVTYHAPN-JOCQHMNTSA-N 418.423 3.730 30 1 HHEF CSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N 43205723 NMLYRXXREIIYKN-SFTDATJTSA-N 404.539 3.640 30 1 HHEF CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ncc(C#N)s2)cc1 64539519 XOWPGRJGSIKPQR-LICLKQGHSA-N 401.513 3.631 30 1 HHEF O=C(C1CCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21 95878817 KGLZMHKBWIWKBY-FGCOXFRFSA-N 404.485 3.702 30 1 HHEF COc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(I)c1 587180457 RCBRUQCMIAPDSS-UHFFFAOYSA-N 400.179 3.586 30 1 HHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OCc2ccccc2)C[C@@H]1C#N 587475118 JLFFIJKLNKGJHX-BXKMTCNYSA-N 420.465 3.841 30 1 HHEF COc1cc(O)c(C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877578 BTWLSZAYXJVEEM-UHFFFAOYSA-N 406.265 3.621 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1CCC2=O 587887891 DICYEXWNCXCMED-UHFFFAOYSA-N 402.277 3.841 30 1 HHEF O=C(N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(F)cc1 1857546008 GFLXNXJSQVBJDL-IBGZPJMESA-N 418.346 3.887 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](OCc1ccc(OC)c(OC)c1)[C@@H]2C 2356743483 GDCRMHZQKAQBBE-SYZRHNAJSA-N 418.486 3.621 30 1 HHEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CN(C)C)s1 28821890 QJYURRFMHKSEBD-INIZCTEOSA-N 415.559 3.908 30 1 HHEF C=C1C(=O)[C@]2(C)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1O[C@H]42 473118612 KQZIMLFKBWIOJJ-GCKTZUJCSA-N 416.514 3.694 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(=O)n(Cc2cccc(F)c2)c1 587916316 HCOAEOASSRXNDN-UHFFFAOYSA-N 411.816 3.796 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccc([N+](=O)[O-])c3)cc2)nc1C 1857556541 JNOHAZCLHCMDPY-AFUMVMLFSA-N 418.482 3.634 30 1 HHEF CCC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356673217 JMOWSBJENQPPHA-LOTFAJDYSA-N 404.459 3.559 30 1 HHEF N#CCc1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879779 JBXULRLSFWCSGP-UHFFFAOYSA-N 402.237 3.678 30 1 HHEF COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587878035 MQIVTCDKINPTCW-UHFFFAOYSA-N 406.265 3.719 30 1 HHEF CC(C)C[C@H](S)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 13861168 LPOQRJAOIAXGPJ-HKBOAZHASA-N 415.555 3.708 30 1 HHEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)NC(C)C)cc1OC 12486953 ZVFFIDHMEKYLRE-QRVIBDJDSA-N 423.542 3.763 30 1 HHEF CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N 84706975 KHTIODAPQBJHNM-SFHVURJKSA-N 412.433 3.932 30 1 HHEF C=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@@H]1C2 85549787 RIKBVNWYYIGJCA-ODLCKXIXSA-N 415.622 3.731 30 1 HHEF biogenic,in-vitro Cc1ccc(S(=O)(=O)NC2=C/C(=N\c3ccc(O)cc3)C(=O)c3ccccc32)cc1 102757325 XIQWWKCEEKMESC-ZNTNEXAZSA-N 418.474 3.989 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21 118930323 PDGUOHXMRGDZCV-YCYFQWRVSA-N 424.537 3.705 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3cccc(F)c3)nc2)cc1 142355283 SPFPPXPEYJWHFV-KRWDZBQOSA-N 403.457 3.662 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c(N)c1C 587877190 XVVHHABNXMMRAC-UHFFFAOYSA-N 406.269 3.811 30 1 HHEF CC(C)C(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887510 PUQSIWUPDANIJY-UHFFFAOYSA-N 404.297 3.693 30 1 HHEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1 96167310 KJTXWAGVJWMGLM-CRAIPNDOSA-N 417.444 3.621 30 1 HHEF C[C@@]12CCC(=O)C(OC(=O)CCC(=O)O)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253713700 WHTVSZCQLRMACB-NXQVFUAISA-N 402.487 3.823 30 1 HHEF CN1CCN(c2ccc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c3c2)CC1 586910970 ULDTUWPUWZXFFG-RUZDIDTESA-N 424.589 3.964 30 1 HHEF COc1cc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc(OC)c1OC 653794112 QWKPVLOWQPWQBF-NTUHNPAUSA-N 400.427 3.561 30 1 HHEF COC(=O)C1=CC(C)(C)C[C@@H](CCCC[C@@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772587506 TUAONLHRCOKHTO-HZPDHXFCSA-N 418.530 3.976 30 1 HHEF C=C1C[C@H](O)[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=C[C@H](O)[C@H]1OC(=O)C=C1C 2356537463 TWNFADMNOYVISL-XXPMATNLSA-N 418.574 3.688 30 1 HHEF C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 2356868363 XAQKHAZJCNOVHL-PIPLOTLNSA-N 416.470 3.543 30 1 HHEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)Cc1ccccc1 95871693 NETCSZGEHZWZHP-JBRSBNLGSA-N 400.453 3.914 30 1 HHEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570636 OUCJLZMSXXOMLO-WIRVKHDMSA-N 409.438 3.842 30 1 HHEF O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc(F)cc1 1857546009 GFLXNXJSQVBJDL-LJQANCHMSA-N 418.346 3.887 30 1 HHEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1C(=O)c1c(O)ncc([C@]2(O)C=CC(=O)CC2)c1O 2356563571 JKXALCZFBIKVEQ-TTXIIGNBSA-N 411.498 3.657 30 1 HHEF NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(Br)cs1 64528314 BXOGHBAVDYTIQI-WJDWOHSUSA-N 419.167 3.859 30 1 HHEF COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N3CCc4ccccc4C3)n2)cc1 82066746 XLOXTPIYSKRFAF-INIZCTEOSA-N 416.485 3.949 30 1 HHEF COc1cc(/C=C\C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878413 BXMACMNFUFPQKD-UITAMQMPSA-N 418.276 3.810 30 1 HHEF N#Cc1cnc(Nc2ccc(CCC(=O)N3CCOCC3)cc2)nc1-c1ccccc1 28819445 VHVYVRJZMOJNQM-UHFFFAOYSA-N 413.481 3.550 30 1 HHEF CNC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 28096350 JDRFMMZAOKQSKM-HNNXBMFYSA-N 424.888 3.972 30 1 HHEF COc1cccc(-n2c(N/N=C\c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1 103295144 RKUNYMJEACNMSR-UCQKPKSFSA-N 415.409 3.749 30 1 HHEF C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CCC(=O)C(=C)[C@H]1O 2356531324 VVEKPFBHCSXIOG-NWHGDEGASA-N 404.547 3.990 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc3cnccc23)CC1 72100842 HPNRLCACMWZXKH-QLYXXIJNSA-N 420.469 3.751 30 1 HHEF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@@](C)(CC)C(=O)C3=C3OC(=O)C=C1[C@H]32 254209861 YDGLBQYSHITGMI-HZUANEBYSA-N 414.498 3.865 30 1 HHEF OCC#Cc1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1 621478121 BKZWOWQUVDLYKG-OAQYLSRUSA-N 418.522 3.786 30 1 HHEF CC1(C)NC(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884433 KMWFUISDIBFNDR-UHFFFAOYSA-N 401.293 3.682 30 1 HHEF O=S(=O)(N/N=C\c1c2ccccc2[n+]([O-])c2ccccc12)c1ccc(Cl)cc1 5884124 HCJYVCQBJHPZBR-XKZIYDEJSA-N 411.870 3.592 30 1 HHEF CN(C(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12)S(C)(=O)=O 29041404 FFOMDIJZKUMUMF-UHFFFAOYSA-N 413.474 3.586 30 1 HHEF O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1)NO 29069752 ABWVQTTWUXBWDD-UHFFFAOYSA-N 407.474 3.719 30 1 HHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2cccc(OC(=O)NCC(C)C)c2)s1 36185000 OQDBHWKPSPNVFP-CQSZACIVSA-N 401.488 3.556 30 1 HHEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@@H]2CO)cc1 95798453 ZUKBHVXWQFGRHS-MQSCRBSSSA-N 405.498 3.667 30 1 HHEF Cc1nc2c(c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCN2C 587880376 KSNKXGWRSFLIOG-UHFFFAOYSA-N 402.325 3.708 30 1 HHEF C=CS(=O)(=O)OC[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477573 OHAAVNAPNATSRE-AWEZNQCLSA-N 409.891 3.942 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCC1 95795552 UOMDMFHFODBWDA-SGNDLWITSA-N 402.469 3.595 30 1 HHEF CC[C@@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 205939384 GJSSQXCUVKIECA-JVKUYEIASA-N 419.569 3.730 30 1 HHEF C=C1[C@@H](OC(C)=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(C)=O)[C@@H]2O1 238789834 XEUHVQZKTDCLIM-PWYMTIJOSA-N 420.546 3.861 30 1 HHEF CCc1c(/N=C2\N=C(N)N3N=C(C(F)(F)F)C[C@@]23C)ccc(C#N)c1C(F)(F)F 28821103 CVWASQAIKSUEHT-HNNXBMFYSA-N 416.329 3.880 30 1 HHEF C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)ccc1O 49055486 XDBUPQJGDOLAAU-YPZZKDGISA-N 411.683 3.751 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N[C@@H](CCSC)C(=O)O 587919491 PDTNRLSRZOERSE-SFHVURJKSA-N 417.914 3.685 30 1 HHEF CC(C)(C)n1nnnc1[C@H](c1ccc(C#N)cc1)N1CCc2c([nH]c3ccccc23)C1 1857650351 ZYENUCSRRMSTIS-QFIPXVFZSA-N 411.513 3.929 30 1 HHEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@@H]2C 2356317259 AVCZZNYPXNMWHX-OUAVIJCQSA-N 414.454 3.705 30 1 HHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)c(OC)c2)[C@H](C(C)C)[C@H](O)[C@@H]1O 2356530168 GIUHUAOZQGRYRC-KJJMTIBFSA-N 404.503 3.607 30 1 HHEF CCCCCC(/C=C/c1ncccc1OCCCCCC(=O)O)=N\NC1=NCCN1 17218719 PGDNWDJZVOYKHU-CTHDPYQKSA-N 415.538 3.604 30 1 HHEF CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)ccc3ccccc23)c1 73165527 SARYVKGZRBTNKZ-UHFFFAOYSA-N 408.475 3.887 30 1 HHEF CC1(C)CCC[C@@]2(C)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 85542500 VCZAUCNWDHERIU-GCSXDMFESA-N 414.542 3.933 30 1 HHEF biogenic,in-vitro N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95898030 HMXVJCCZZGCYFV-GIFXNVAJSA-N 400.453 3.914 30 1 HHEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2F)cc1F 473194394 BYPLZJKGKNJROQ-UHFFFAOYSA-N 405.357 3.964 30 1 HHEF COCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587880721 ZTRPBXAVUPWBMQ-UHFFFAOYSA-N 417.292 3.601 30 1 HHEF O=C1C[C@H](c2ccccc2)c2c(O)cc(O)c(C(=O)C=Cc3ccc(O)c(O)c3)c2O1 2356491040 CUIRGMIYSYUUIL-OAHLLOKOSA-N 418.401 3.846 30 1 HHEF C[C@@H](/C(O)=N/C1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2111007 CJLYTLDVDQOMLK-LFVRLGFBSA-N 408.502 3.881 30 1 HHEF biogenic C=CCC(C)(C)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588837 XLFLOQIOYZSTCT-LJQANCHMSA-N 410.909 3.741 30 1 HHEF COc1ccc(CC2CCN(C[C@@H](O)COc3cccc(Cl)c3C#N)CC2)cc1 28137539 SYXHIIGXFLAGPB-LJQANCHMSA-N 414.933 3.915 30 1 HHEF CCCCC(=O)N[C@H](C(=O)O)[C@@]1(CCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49067199 OXLBRSQSAWXOII-GGAORHGYSA-N 411.502 3.676 30 1 HHEF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1 84653174 IDDPHDKRBIBEBB-OAHLLOKOSA-N 413.543 3.647 30 1 HHEF COc1cc(/C=C/C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878414 BXMACMNFUFPQKD-WEVVVXLNSA-N 418.276 3.810 30 1 HHEF COc1cc(/C=N/c2cc(Br)c3c(c2)OCCO3)cc(OC)c1OC 1922913 KXBOTAKEODNIPO-KEBDBYFISA-N 408.248 3.997 30 1 HHEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)NC(C)(C)C)[C@H]4CC[C@]3(C2)[C@@H]1O 103144658 LQGXBDKSNQQFQL-BZYXPHDKSA-N 404.595 3.747 30 1 HHEF CC1=C[C@]2(C)C=C(C)[C@H](C)C[C@@]23OC(=O)C(=C2C=CC(=C[C@H](O)CC=C1)CO2)C3=O 2356515580 SWMOMSBFRQXQAA-VWKIKIOWSA-N 408.494 3.878 30 1 HHEF CCOC(=O)[C@]1(O)C[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)O1 49808469 XMKZYRQJHAXBPO-XOBRGWDASA-N 423.303 3.848 30 1 HHEF N#CC1CCN(c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1 146156762 BQRQZTWVIKRJNR-IYBDPMFKSA-N 406.515 3.848 30 1 HHEF COc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1 68581975 WGJPAFZQPXDKNS-UHFFFAOYSA-N 410.495 3.743 30 1 HHEF biogenic C#CCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O 299863619 LGHNWOHAKUQRAW-UHFFFAOYSA-N 409.917 3.689 30 1 HHEF 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)o1 169295625 UXRQBTIHZAIGTD-YGFLIHCLSA-N 401.459 3.993 30 1 HHEF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3)n2)C1 82132893 QHDXUXNQINYFJJ-KDURUIRLSA-N 416.529 3.895 30 1 HHEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1/C=C1\NC(=O)[C@H](C)NC1=O)OC(C)(C)C=C3 96086104 WTWFASVQVSRLOB-IGWPVBGESA-N 405.498 3.791 30 1 HHEF CCOC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894410 IONNKHIAEGENSC-UHFFFAOYSA-N 422.283 3.949 30 1 HHEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)C(=O)c2ccccc21 1857553469 BLTKHQHQUVONKE-JOCHJYFZSA-N 414.436 3.928 30 1 HHEF CCCN(CC)c1ccc(Br)cc1NC(=O)Nc1cnc(C#N)cn1 87612901 BITYGFSHKUPGEI-UHFFFAOYSA-N 403.284 3.991 30 1 HHEF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587194438 SXYZJIKYSFSQIY-CYBMUJFWSA-N 411.428 3.971 30 1 HHEF O=C(O)CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881929 GLAWSHRFXBXNFB-UHFFFAOYSA-N 406.265 3.557 30 1 HHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CCOC1=O 1857650250 WTQAOZFEPJTXMI-XKFLDVJKSA-N 404.503 3.743 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@]24COc5cc(OC)c(OC)cc5[C@@]2(C4)C3=O)O1 101238838 BXHJYBODBXBBCL-VEYWIMSWSA-N 406.434 3.631 30 1 HHEF Cc1ccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1 26024996 KUMCJUXGNPTPNP-LJQANCHMSA-N 419.911 3.543 30 1 HHEF CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](C(=O)/C=C/c2ccccc2)NC(=S)N1 45285456 NDVSGGZRUTZVEJ-TZZQJPOUSA-N 411.914 3.681 30 1 HHEF Cc1cc(C)nc(N/C(=N/C#N)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 95568739 LZLHEMAQFWRXBZ-UHFFFAOYSA-N 402.424 3.788 30 1 HHEF Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnc2c(C#N)cnn12 587792510 ISTNJDFELXJYKO-APBUJDDRSA-N 414.282 3.609 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N[C@H]2CCCNC2)c1 587881796 BWYSTABHDAASMA-FQEVSTJZSA-N 416.352 3.868 30 1 HHEF CCOCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889295 IVHQNGATKNUSDE-UHFFFAOYSA-N 407.297 3.514 30 1 HHEF CC1(C)C(=O)Nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885263 ZXEFEYUIYLYFCK-UHFFFAOYSA-N 401.293 3.934 30 1 HHEF CCNC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 169715341 ZJUMAPSSLCUHBA-YADHBBJMSA-N 414.505 3.856 30 1 HHEF CC[N+]1=C(/C=C/c2ccc([N+](=O)[O-])cc2)N(C(C)C)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21 1857537737 FBBZLBLETRNUOJ-KBEBWBJJSA-N 418.473 3.579 30 1 HHEF NC(N)=Nc1nc(C(=O)Nc2nc3ccc(Cl)c(C(F)(F)F)c3s2)cs1 26146040 KQSXAXUAYREYMO-UHFFFAOYSA-N 420.829 3.582 30 1 HHEF CC[C@@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(C#N)c(C(F)(F)F)c1 28821105 RIRUDQSEQOISTD-AWEZNQCLSA-N 402.302 3.708 30 1 HHEF CC1=C[C@]2(C)C=C(C)[C@H](C)C[C@@]23OC(=O)C(=C2C=CC(=C[C@@H](O)CC=C1)CO2)C3=O 2356515578 SWMOMSBFRQXQAA-FZZNZUPLSA-N 408.494 3.878 30 1 HHEF COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc3ccccc3c2)C(=O)NO)cc1OC 95588485 VWDBTASSQDIFAG-RUCTVCJSSA-N 421.449 3.530 30 1 HHEF O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N\OCc1ccc(C(F)(F)F)cc1 13137009 ZCXFSGQWTAFNFC-DXBMOUERSA-N 416.399 3.923 30 1 HHEF C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)c(=O)oc2cc(OC)c(OC)cc24)O1 14718694 NNRGXPSSXAAPIW-CYBMUJFWSA-N 422.389 3.655 30 1 HHEF biogenic CCOc1ccc(F)c(CCN/C(N)=N/c2ccc(Br)cn2)c1Cl 14943868 HALDOENJTNQLQE-UHFFFAOYSA-N 415.694 3.814 30 1 HHEF CC(C)CONC(=N)Nc1ccc2c(c1)Cc1cc(/N=C(/N)NOCC(C)C)ccc1-2 28465766 ONNMBOYNZOFVFC-UHFFFAOYSA-N 424.549 3.905 30 1 HHEF O=C(NO)c1cc2c(Oc3ccc(I)cc3)cncc2s1 40974721 RSNHCVNHNTXPIN-UHFFFAOYSA-N 412.208 3.812 30 1 HHEF N#C[C@@H](C(=O)NCc1cccs1)c1nc2ccccc2nc1N1CCCCCC1 95582521 XZEZHNHAUPOQEQ-QGZVFWFLSA-N 405.527 3.995 30 1 HHEF C=C1COC(=O)[C@@]12C[C@]1(C)[C@@H]([C@@H](OC(=O)C(C)C)CC[C@H]1C)[C@@H]2OC(=O)C(C)C 95909721 SBQZVFFOLZBITC-LVVBPKLESA-N 406.519 3.678 30 1 HHEF biogenic,in-vitro CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(C)CCO)n1 104928167 ABFCAQMLHUHZPV-UHFFFAOYSA-N 403.527 3.873 30 1 HHEF CC1=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H](/C=C(/C)C/C=C\C(C)(C)O)C1 238786039 YJRDLHQRPAPWKM-WXNOAULKSA-N 414.542 3.934 30 1 HHEF C=C(C)C(=O)OCCOC(=O)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587097518 QCGVACIUXVMFMM-UHFFFAOYSA-N 415.445 3.960 30 1 HHEF CC1(C)O[C@@]23CC[C@H]1[C@@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356359078 CQNJCYWDUORDNM-UBMLGGTFSA-N 423.597 3.954 30 1 HHEF C=C[C@]1(C)CC[C@H](C(C)=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1C(=C)C 2356626900 NUXJYWUAZCOBLA-UFISNADDSA-N 420.590 3.908 30 1 HHEF CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(C#N)c2)nc2[nH]c(=O)sc12 95602546 COQNFUICOUPODA-SMDDNHRTSA-N 415.544 3.677 30 1 HHEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1C#N 473194808 QGSMAOCFYKORKE-UHFFFAOYSA-N 408.414 3.866 30 1 HHEF COc1cccc(F)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194439 GETNMTSZMRQTCY-UHFFFAOYSA-N 417.393 3.833 30 1 HHEF O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)C(=O)c2ccccc21 653882895 UXNNBWHSRNIPJN-UHFFFAOYSA-N 412.445 3.705 30 1 HHEF COc1c(C(=O)O)sc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897135 VRJSSHGASAJCBU-UHFFFAOYSA-N 412.294 3.781 30 1 HHEF C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(=O)(=O)c1ccccc1 597878 GLFXCUUHWBFHSB-UTKZUKDTSA-N 417.600 3.836 30 1 HHEF investigational Cc1ccnc2c1CCN[C@@]21C(NCc2ccccn2)=C(Cl)C(=O)c2ccccc21 963073654 XHFOXNPTFQAYQU-XMMPIXPASA-N 416.912 3.611 30 1 HHEF COC(=O)CCn1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cn1 963197777 ZXGVTTMMJYTYNB-LADGPHEKSA-N 400.482 3.659 30 1 HHEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N\CCN1CCN(Cc2ccccc2)CC1 1779851140 SBUQLMMSJSGZJY-HMFVREHESA-N 417.553 3.834 30 1 HHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@@H]2OC2(C)C)COC(C)=O)[C@@H]1C(=O)OC 2356551533 IUVFOVFYOYFLRB-WNPAHNIUSA-N 406.519 3.737 30 1 HHEF C#CC(=O)N(c1ccc(OC)cc1OC)[C@@H](C(=O)NC1CCCC1)c1cccs1 1376634 IIZSMPAYISCGST-OAQYLSRUSA-N 412.511 3.532 30 3 HHEF N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H](CO)N1C(=O)C1CCCC1 95897523 KVLHDRLTOSZCLN-KMDXXIMOSA-N 402.469 3.595 30 1 HHEF C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 96270349 QPOODWXMDCGXGP-OAQYLSRUSA-N 408.454 3.631 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21 118930322 PDGUOHXMRGDZCV-NAFAHXMXSA-N 424.537 3.705 30 1 HHEF CCCCO[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 253639453 YPKNDYAOGGRNSZ-HCCFFBGWSA-N 418.574 3.606 30 1 HHEF N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c12 587000622 CODGONYWJYDCME-NSHDSACASA-N 415.682 3.969 30 1 HHEF CN(C)c1ccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1 103723236 YCKYFYATQIWGAC-FXBHHXAOSA-N 415.287 3.567 30 3 HHEF COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N 29135869 NTSPHKOMJMBWOU-NNKXXINSSA-N 404.532 3.663 30 1 HHEF in-vivo CC1(C)OS(=O)(=O)C2=C1Nc1cc3c(cc1[C@@H]2c1cccc(Cl)c1)OCO3 40939274 OWNCSLFNOUUATC-INIZCTEOSA-N 405.859 3.976 30 1 HHEF CSc1ccc(/C=C(/C(=O)NCc2ccc(C(=O)NO)cc2)c2cccnc2)cc1 59264807 CZIFWUIZPKVGJZ-FYJGNVAPSA-N 419.506 3.780 30 1 HHEF CC[C@H]1S/C(=N\N=C2/C(=O)Nc3ccc(Cl)cc32)N(c2ccc(O)cc2)C1=O 71330655 VIBVOPKLJOIBDR-GUYLDNPGSA-N 414.874 3.616 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(C)c(-c2cc(C)ccc2C)nn1C 103222594 ZZXFCCSIWVPKOP-HPNDGRJYSA-N 420.513 3.688 30 1 HHEF NC(=S)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1cccc(F)c1)N[C@@H]2c1cccc(F)c1 169299198 DJGDPFHBMOQGPB-NCXUSEDFSA-N 400.498 3.956 30 1 HHEF Brc1c[nH]c2nc(CCCCCC#CCO[C@@H]3CCCCO3)nc-2n1 586910141 MKLYRVIENZUKLJ-INIZCTEOSA-N 407.312 3.717 30 1 HHEF CCOC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883005 RGNGXNIXMPYSLZ-UHFFFAOYSA-N 404.293 3.809 30 1 HHEF CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CC)C1=O 1772650460 CURCJODKWLSCAK-FQEVSTJZSA-N 424.630 3.805 30 1 HHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@H](OC(C)=O)C1 2356714590 CQECCMSXKPVNCN-AUJACXKFSA-N 422.518 3.511 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95874829 VEJUUUNBDDGZGR-CCDWMCETSA-N 423.601 3.715 30 1 HHEF C=CCOc1cccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2nccs2)c1 169688631 GNXXQDYASXSSDK-ZWKOTPCHSA-N 422.462 3.765 30 1 HHEF COc1ccc(/C=C\C(=O)c2c(CO)oc3cc(Br)cnc23)cc1OC 587273127 IEAIKUKRIWVHLP-HYXAFXHYSA-N 418.243 3.996 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1n[nH]c2c([N+](=O)[O-])ccc(F)c12 587896259 PARADCSWONQAOD-UHFFFAOYSA-N 421.215 3.627 30 1 HHEF N#Cc1cn(Cc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12 653878740 CDWAEFNCWUGDAV-UHFFFAOYSA-N 408.509 3.673 30 1 HHEF C#CCCOc1ccc2c(c1)cc(C(=O)NCCN(C)C)c1nc3ccccc3nc12 27409690 RXTJSQUODTWJOS-UHFFFAOYSA-N 412.493 3.630 30 1 HHEF C=CCOC(=O)[C@@H]1C(C)=NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 169729904 JRYFJNODQFCHNI-RTWAWAEBSA-N 408.454 3.845 30 1 HHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3[C@@H](CC2(C)C)[C@@]2(C)CCC[C@@]3(C)[C@@H]2O)cc1 195467428 NMSDNZCGHSBWGX-HSAUBISISA-N 404.576 3.863 30 1 HHEF COC(=O)CC(CC(=O)OC)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901642 LSLVGIITMDFQDB-UHFFFAOYSA-N 400.858 3.958 30 1 HHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccs2)cc1 103823005 DOHAXPRULPVDFR-UXSKMUEVSA-N 413.495 3.748 30 3 HHEF CN1C(=O)[C@@]2(C3=C(CCCC3=O)OC3=C2C(=O)OC2(CCCCC2)C3)c2ccccc21 199741676 SQQAJXBGKQCLGU-RUZDIDTESA-N 419.477 3.842 30 3 HHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)/C=C(\c2ccccc2)C(F)(F)F)CC1 13833228 PPFAKNGGYYLOBM-SSUIOBEFSA-N 414.431 3.745 30 1 HHEF CSc1ccc(-c2c[nH]c(=O)cc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 14972365 PQLBQAQERCGRPF-DOTOQJQBSA-N 417.481 3.923 30 1 HHEF CC[C@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)C(=O)C3=C3OC(=O)C=C1[C@@H]32 31897535 YDGLBQYSHITGMI-GRWVBZMGSA-N 414.498 3.865 30 1 HHEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@H]2c1ccc(F)cc1 66114529 WCXWUEBTZNZFRR-PZJWPPBQSA-N 407.441 3.908 30 1 HHEF COC1=C(OC)[C@]23C(=CC1=O)C[C@@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 169313197 YAXSPAFKCPLUNJ-AUURJYQTSA-N 400.471 3.566 30 1 HHEF COCC(COC)N1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23 13645728 KGRZFTNWJXLMEH-UHFFFAOYSA-N 410.905 3.883 30 1 HHEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3cnccn3)cc(C#N)c21 71340664 BVBDRGQQLKDENC-HSZRJFAPSA-N 420.469 3.760 30 1 HHEF O=C(/N=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCCCC1 73170126 LOUHUGPEORFSAY-ZMOGYAJESA-N 424.888 3.964 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95897736 HMXVJCCZZGCYFV-VDKIKQQVSA-N 400.453 3.914 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(CO)c(C(F)(F)F)c1 587893263 XZKOFUZGLOEYSH-UHFFFAOYSA-N 417.214 3.610 30 1 HHEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC 653829277 AHYITWBFECTSSJ-CQSZACIVSA-N 416.481 3.732 30 1 HHEF CC1=C[C@H]2C(=C(C)CC[C@@]3(CO)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@@H]2[C@H](C)O 1857619493 OGQJKDBMOPJLJD-CFVINPAMSA-N 402.531 3.711 30 1 HHEF C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](O)CC(C)=C([C@@H](OCC)C[C@@]2(C)CC[C@H]1O)C3(C)C 2356306060 BNHGKUDWYJNWNF-CNUSMJMBSA-N 406.563 3.784 30 1 HHEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@H]2C 2356317258 AVCZZNYPXNMWHX-NXTZNFLJSA-N 414.454 3.705 30 1 HHEF C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)O[C@@]2(OC)CC1=O 2356462370 OWNOMYDKGUCRQF-PARLIJSWSA-N 418.486 3.623 30 1 HHEF C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 15069914 ZUFNJOVMDFHZCE-UHFFFAOYSA-N 419.485 3.961 30 3 HHEF CC(=O)C1=C(C)N(c2ccccc2)[C@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@@]312 102961964 WNJKIAOBXMSRGK-DQEYMECFSA-N 413.429 3.506 30 1 HHEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](CC#N)C2)[C@]13C(=O)O 195379841 SZEYTHIFZKWMKT-GZSQZVNNSA-N 410.514 3.970 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963014730 ABLJPUGHSLFEHL-BDRLHYKISA-N 416.521 3.719 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c(F)cc(C#N)cc1F 963151530 SZKHTFDKLXIQIV-ZFWWWQNUSA-N 421.425 3.629 30 1 HHEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356511726 NJFHXYMWTMIKKJ-SGTLLEGYSA-N 400.427 3.919 30 1 HHEF C=C(C)[C@@H](O)Cc1c2c(c(O)c3c(=O)c4cccc(O)c4n(C)c13)C=CC(C)(C)O2 14489265 LTITVOJKGPXGEK-KRWDZBQOSA-N 407.466 3.767 30 1 HHEF biogenic COCCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1 82158805 AOHUYVNWQNZEOO-UHFFFAOYSA-N 421.888 3.657 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NCc2ccco2)nc1 587887212 FVJDUBWHLPEWHY-UHFFFAOYSA-N 415.280 3.699 30 1 HHEF Cc1oc2cc(C(=O)O)[nH]c2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888490 IURXQUBWWRVNCJ-UHFFFAOYSA-N 405.237 3.785 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@H]1C[C@H]1C(=O)O 587879243 NBVUCWAJSSQQJS-QZTJIDSGSA-N 402.277 3.892 30 1 HHEF COc1cc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262583 CUNBEAWBJMVYMD-UHFFFAOYSA-N 403.192 3.693 30 1 HHEF CC(=CC=C[C@H](C)C[C@]1(C)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)O)[C@@H]1O[C@@H](CC(=O)O)CC[C@@H]1C 2356444377 TVGPUJOEKQVGKN-ABSHHQIMSA-N 424.578 3.709 30 1 HHEF CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(F)c2)N/C1=N\Cc1ccc(OC)cc1 66166885 HIUNYAMBQHVPAW-OAQYLSRUSA-N 411.477 3.804 30 1 HHEF COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)ccc1O 2356546871 UFAJJJAXWIXIJS-MKQKURRLSA-N 404.503 3.847 30 1 HHEF NC(N)=N/N=C1\c2cc(Cl)cc(Cl)c2C[C@H]1Sc1nc2ccccc2[nH]1 43080208 FRVIBVNXVXVACE-YJMCUSNWSA-N 405.314 3.564 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95898223 POAXSVANNSAIAV-ZRBLBEILSA-N 408.523 3.685 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(C)cc2C)c2ccccc2c1=O 473170080 PSKPOIPWFPWLQS-UUYOSTAYSA-N 405.450 3.854 30 1 HHEF N#Cc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2cc1C#N 587000469 KJQFDNKFEQGOJN-HNNXBMFYSA-N 405.259 3.793 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncc([N+](=O)[O-])n2c1 587891199 SCTFGNITPRLIPY-UHFFFAOYSA-N 417.252 3.568 30 1 HHEF O=C(Nc1ccc(S(=O)(=O)O)c2ccccc12)[C@H](CS)Cc1ccccc1 13449744 AEBIJUKPIRMLAN-HNNXBMFYSA-N 401.509 3.814 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95898227 POAXSVANNSAIAV-DNVJHFABSA-N 408.523 3.685 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O 473169132 MDOLRBOPPPLIMG-JMIUGGIZSA-N 413.376 3.516 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CCCO 587880888 FYYDFEQYKHPEBF-UHFFFAOYSA-N 406.309 3.637 30 1 HHEF COC(=O)c1cc(F)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892877 GAGJLDKQBWGVJH-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF COc1ccc2c(c1)C/C(=C/c1ccc(N3CCN(CCCN(C)C)CC3)cc1)C2=O 1772580083 VYYQRWHUVXYNKU-XLNRJJMWSA-N 419.569 3.591 30 1 HHEF CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cccc(C#N)c2)c1F 1772588422 OVNBCQGDGHXSKV-YVEFUNNKSA-N 401.869 3.886 30 1 HHEF COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@](C)(C=O)C2 1857768600 YKMUNIWGEDHADR-CLPMPKECSA-N 423.553 3.509 30 1 HHEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC=CC(=O)[C@]12O[C@H]1[C@@](O)(C(C)C)NC2=O 2356485911 XZVKIKHZFWAUBT-MOEUDTGZSA-N 401.547 3.855 30 1 HHEF O=S(=O)(/N=C(\O)Nc1c2c(cc3c1CCC3)CCC2)c1cc([C@H]2CO2)ccc1F 34011520 LEXAJVGXNOYXDE-GOSISDBHSA-N 416.474 3.589 30 1 HHEF C[C@]12CC[C@H]3[C@@H](C[C@H](CO)[C@H]4C/C(=N/O[C@@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O 49799653 WHYYUIZCLUQILR-PUQXIMNMSA-N 402.579 3.551 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95898225 POAXSVANNSAIAV-XPWALMASSA-N 408.523 3.685 30 1 HHEF O=C(/C=C/c1cccc(O)c1O)c1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1 137971634 CROLQVMMANFYHQ-AWNIVKPZSA-N 411.435 3.500 30 1 HHEF COC(=O)c1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893921 JXGPOQJSTBWFFI-UHFFFAOYSA-N 400.258 3.691 30 1 HHEF C=C1NC(=O)c2sc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2N1 587898890 OILZSSOZMCTONI-UHFFFAOYSA-N 420.321 3.700 30 1 HHEF C#Cc1c(N)ncnc1N[C@@H](C)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 653861714 FAEMSSOQBTUSCD-ZDUSSCGKSA-N 416.872 3.566 30 1 HHEF Cn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1cccc(C#N)c1 2356299867 PRMLUBMXQCQUAV-PCCBWWKXSA-N 401.514 3.519 30 1 HHEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1NC(=O)NC(C)C 98185871 URMXGYUETGTUOF-UHFFFAOYSA-N 405.502 3.811 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c2cccnc12 587888983 PFMZPVVCIQUQAQ-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 586936584 IVPODIQLDCUYDQ-OAHLLOKOSA-N 424.313 3.812 30 1 HHEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])ccc1O 138753264 KBPLPUYTESUKSR-SXFWLWNESA-N 410.426 3.630 30 1 HHEF CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(C5(C#N)CC5)cc4)cnc3N)cc21 203856192 BASVJSLZIFTSBC-UHFFFAOYSA-N 409.493 3.969 30 1 HHEF CC(C)OC1=C(OC(C)C)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587793874 OBNALZMSDJHNOQ-WLRWDXFRSA-N 412.299 3.962 30 1 HHEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(C)=O 587881040 JWSODBYFHWWVSM-UHFFFAOYSA-N 417.292 3.865 30 1 HHEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2ccccn2)(C(F)(F)F)N1 962699437 OJGZUORQTZORBC-GDBMZVCRSA-N 422.300 3.839 30 1 HHEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)c(O)c2)cc1 1857568538 YOSDIXKHGYHXLB-FMIVXFBMSA-N 409.401 3.832 30 1 HHEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12 2356483429 KMODIHMAXVBYHP-CQSZACIVSA-N 412.438 3.975 30 1 HHEF CCCCCCCCCCC[C@H](O)CCCCC[C@H](O)CC(=O)OC(CO)CO 2356508097 QMMAFRZMTXPSSU-SFTDATJTSA-N 418.615 3.866 30 1 HHEF C=C(C)[C@H]1C/C=C(/C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(C)=O)C1 238770082 CQECCMSXKPVNCN-XUVJWLLFSA-N 422.518 3.511 30 1 HHEF O=C(O)/C=C/c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894279 XFVBLNCVRFVJFH-VMPITWQZSA-N 406.240 3.941 30 1 HHEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc2c1 587183504 DAIAKZLHVBTZFU-ZDUSSCGKSA-N 422.657 3.935 30 1 HHEF COC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587875512 WKVDODAAKVJDIU-UHFFFAOYSA-N 420.292 3.693 30 1 HHEF COC1=C(OC)[C@]2(C=C(C)C1=O)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962958186 NKLQEZJVMKPIEC-OAQYLSRUSA-N 423.431 3.586 30 1 HHEF CCCCCC[C@@H](C=CCC1=C(OC(C)=O)[C@@H](OC(C)=O)CCC1=O)OC(C)=O 2356523007 CMNJPOQNZUMCPC-RXVVDRJESA-N 408.491 3.947 30 1 HHEF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)c4cccc(F)c4)[C@H]3C#N)cc2)cc1 95897634 KSQRNECOQTYICB-VXNXHJTFSA-N 416.452 3.994 30 1 HHEF N#C[C@H](C(=O)NCc1ccc(O)cc1)c1nc2ccccc2nc1N1CCCCCC1 95581049 KLGKMZIJXUIWRQ-IBGZPJMESA-N 415.497 3.639 30 1 HHEF O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@H](CS)Cc1cccc2ccccc12 13449876 LIVQWWDDXDIIJD-INIZCTEOSA-N 401.509 3.814 30 1 HHEF CO[C@@H]1[C@@H]2c3cc4c(cc3C[C@](C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 105483532 KHDMSASMKBVHGF-DMDYGQEQSA-N 424.456 3.951 30 1 HHEF CNC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 95588791 ZNLMBGBNIOCDHI-MHWRWJLKSA-N 403.404 3.646 30 1 HHEF COC(=O)c1c(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892646 WXHUINGMQBUBQB-UHFFFAOYSA-N 408.256 3.938 30 1 HHEF N#CC[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572918 XLZVLCSPKBXVJC-OFNKIYASSA-N 401.374 3.892 30 1 HHEF COc1ccc(/C=N/n2cnc3c4cc(F)ccc4nc-3c2O)cc1CN1CCCC1 13639066 DFQZVXNNMAXKDP-RPPGKUMJSA-N 419.460 3.867 30 1 HHEF CCOCN1C2=C(C(=O)Nc3ccc(C)s3)C(=O)CCN2c2ccc(F)cc21 13817231 DTVSWWZYWJGVKN-UHFFFAOYSA-N 401.463 3.639 30 1 HHEF COc1cc(/C=C2\S/C(=N/c3nsc4ccccc34)NC2=O)cc(OC)c1O 73197701 SGLGAILDRBIJLX-DHDCSXOGSA-N 413.480 3.911 30 1 HHEF CCCCCCCCS(=O)(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1 34799813 PWUZAHDIQBZHCE-NRFANRHFSA-N 408.608 3.890 30 1 HHEF CC[C@@H](C)Nc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc([N+](=O)[O-])cc2)n1 82149119 CQIFXAQDXCBMAP-OAHLLOKOSA-N 421.461 3.532 30 1 HHEF CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc([N+](=O)[O-])cc1 143720611 YWPDQWKIGFBPEN-FQEVSTJZSA-N 405.410 3.603 30 1 HHEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc12 587888712 MRJYSUBKWMFLNY-UHFFFAOYSA-N 400.265 3.656 30 1 HHEF N#CC[C@@]1(c2cccc3c2OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573561 ZQAICHBKOFHOKE-YKSBVNFPSA-N 415.401 3.934 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1cccc(F)c1 963156306 ZPBNAOKFNJOKDD-QRWLVFNGSA-N 417.462 3.686 30 1 HHEF COc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cn1 1772593854 MVZRCWPQGPWZOV-DWJNZPNVSA-N 418.541 3.579 30 1 HHEF O=S(=O)(O)c1ccc(N/C(S)=N/N=C/c2cc(Cl)cc(Cl)c2O)cc1 13475374 OFUFMJBVLRNBKR-REZTVBANSA-N 420.299 3.678 30 1 HHEF Cc1ccc([C@@H]2C/C(=N\N3C(=O)CNC3=S)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45339679 STIVZCIXOVBRAW-PSQDDSGKSA-N 406.555 3.788 30 1 HHEF CCCCC/C(=N\NC(=N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 64548872 KVRZUVADWSMEQF-LYBHJNIJSA-N 411.531 3.646 30 1 HHEF N#Cc1nc2nc(COc3ccc4ccccc4c3Br)[nH]c2nc1C#N 587002221 VKWNVJZKFNLAIH-UHFFFAOYSA-N 405.215 3.591 30 1 HHEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570634 OUCJLZMSXXOMLO-HOSQHVHZSA-N 409.438 3.842 30 1 HHEF CC1=C[C@@H]2C(=C(C)CC[C@]3(CO)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@H]2[C@H](C)O 2356504370 OGQJKDBMOPJLJD-JBVWEBOMSA-N 402.531 3.711 30 1 HHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccs2)cc1 103823010 DOHAXPRULPVDFR-QORCEKLMSA-N 413.495 3.748 30 3 HHEF CC(C)[C@H]1[C@H](OC(=O)C=Cc2ccccc2)[C@@H]2O[C@@]2(C)CC[C@H]2O[C@@]2(C)C[C@H]1O 2356609840 AHJXLLFPEKDJDF-HGAFMYJGSA-N 400.515 3.744 30 1 HHEF COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCCC(C)C 45253115 JYRZUQUSEDWGOS-UHFFFAOYSA-N 400.475 3.810 30 1 HHEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCn1ccnc1/C=N/O)CC2 299819808 CXLLLVDOEBDZBF-OTZYPNAKSA-N 420.513 3.746 30 1 HHEF CCOC(=O)[C@@H]([C@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-] 587104247 FPKPQJPLMNLBJA-WHEQGISXSA-N 416.433 3.760 30 1 HHEF C[C@]1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O 13815643 LFFVHAMKVBXMGG-FQEVSTJZSA-N 413.838 3.745 30 3 HHEF CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)N3CCOCC3)s2)cc1 28953087 PXILRLDFJCDFBY-MRXNPFEDSA-N 415.515 3.504 30 1 HHEF Cc1cc(C(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F 64539366 LWGNNSZGMFSGPT-LJQANCHMSA-N 419.472 3.776 30 1 HHEF CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73163679 QFQUBMNSUVCILE-UHFFFAOYSA-N 406.887 3.695 30 1 HHEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cccc(F)c1-c1ncccn1 96167308 LVTXYUFASHOVGN-NVXWUHKLSA-N 417.444 3.621 30 1 HHEF COC(=O)c1c(C)nn(-c2ccccc2)c1OCCCOc1nc(C)cc(C)c1C#N 103217605 FIQFPCVVLCBBPS-UHFFFAOYSA-N 420.469 3.699 30 1 HHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 104072864 GPCCTKPHPUOQMQ-GMQRBVGNSA-N 402.403 3.593 30 1 HHEF CCCCCCCCCCCCCC[C@H](O)CC[C@@H](O)CC(=O)OC(CO)CO 238750224 APQVBPQAGBEHBZ-LEWJYISDSA-N 418.615 3.866 30 1 HHEF CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(=O)O)c(Cl)c1Cl)C2 27899856 NJKMOAUGSGITFV-IBGZPJMESA-N 413.253 3.699 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2ccnc(Oc3ccc(C)c4c3CCC4)c2)CC1 72184850 FPHZQSKZRDIFFY-LVWGJNHUSA-N 409.486 3.692 30 1 HHEF Cc1ccc(N/C(O)=N/S(=O)(=O)c2ccc(OCCCN3CCCC3)cc2)cc1 84602413 GPWVRSITITWBNH-UHFFFAOYSA-N 417.531 3.575 30 1 HHEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)O1 238735729 WRTWLHCRSGABSK-BMPKRDENSA-N 422.562 3.797 30 1 HHEF O=C(C1CCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95873239 WJFDCZYFUMBJQM-KKUQBAQOSA-N 420.597 3.780 30 1 HHEF CCOCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575864 MVRSUVIRZQNKRQ-LURJTMIESA-N 402.156 3.601 30 1 HHEF biogenic CCOC(=O)[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587732736 MMBVSOZHIJCCGV-ODXCJYRJSA-N 417.278 3.801 30 1 HHEF Cc1c([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2n[nH]cc12 587888132 CUZIZIOSBKKBJB-UHFFFAOYSA-N 417.252 3.797 30 1 HHEF CN(C)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 587878893 XYXGZKCWAMMLCJ-UHFFFAOYSA-N 420.296 3.674 30 1 HHEF C=CC(C)(C)c1c(O)c2c(c3c(=O)c4ccc(O)c(O)c4oc13)OC(C)(C)[C@@H](O)C2 13379012 ANEGWFDHDHYTBO-ZDUSSCGKSA-N 412.438 3.601 30 1 HHEF biogenic O=C(NO)c1cnc(NC2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1 166922733 ZLVOQVBLRICPSY-UHFFFAOYSA-N 406.286 3.734 30 1 HHEF CC(C)[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](S)CCc1ccccc1 13861173 MRMCDOJCJDRNSO-HBMCJLEFSA-N 415.555 3.708 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3cccc(Cl)c3)[C@H]2F)C1=O 53199411 SVXUKPMDYLXPHR-QZTJIDSGSA-N 406.816 3.638 30 1 HHEF CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587877394 IGEJVMRAHXVLIU-UHFFFAOYSA-N 405.237 3.815 30 1 HHEF C=C[C@]1(C)CC[C@H](C(C)=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@H]1C(=C)C 2356626898 NUXJYWUAZCOBLA-BBVFEWJFSA-N 420.590 3.908 30 1 HHEF N#CCCNCCN(CCNCCC#N)CCNC1CCCCCCCCCCC1 28238765 JXAOQAGPCBUXSE-UHFFFAOYSA-N 418.674 3.558 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95866899 WJTVXOKEVFYKEC-VXNXHJTFSA-N 402.469 3.860 30 1 HHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1C(=O)O 587878335 YIIDRQZYSLNDTB-UHFFFAOYSA-N 411.672 3.638 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)cc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c1c(cc(OCC(=O)OCC(=O)O)c(Cl)c1Cl)C2 27899858 NJKMOAUGSGITFV-LJQANCHMSA-N 413.253 3.699 30 1 HHEF O=C1C=C[C@@](O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2ccccc21 28115301 GUQLOCAOHJJOKA-DEOSSOPVSA-N 415.470 3.867 30 1 HHEF C#Cc1cccc(Nc2ncnc3cc(OC[C@H]4CCCO4)c4c(c23)OCCO4)c1 653871565 KCRPGGNYGKRTRF-QGZVFWFLSA-N 403.438 3.684 30 1 HHEF CCOc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] 587885534 NFEJNWKBEHWXAR-UHFFFAOYSA-N 422.268 3.714 30 1 HHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@H]4OCC[C@@H]24)[C@]13C(=O)O 169343338 RRMMTQWCDYUJSO-SQEICZBWSA-N 413.514 3.660 30 1 HHEF CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@@H](N=c2ccc(C#N)c[nH]2)CC1 1857632404 JNKXYDCPHHUMKG-DKXQDJALSA-N 414.513 3.552 30 1 HHEF CC(C)=C1NC(=O)C(=C(C[C@H](C[C@@H](C)O)Nc2ccccc2)Nc2ccccc2)C1=O 2356853790 RJBULPYANXVLTP-XLIONFOSSA-N 419.525 3.987 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[C@@H](O)CCCO2 587884460 LPVYNSSVKMRSTL-IBGZPJMESA-N 404.293 3.910 30 1 HHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)cc(Br)c3[nH]2)C1=O 587038913 NUIIWXRJQORQEG-SNVBAGLBSA-N 400.685 3.771 30 1 HHEF O=Cc1cnn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1 587886512 SAUVXAWPRJERDZ-UHFFFAOYSA-N 412.276 3.702 30 1 HHEF CC[C@](C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1 13806705 MMMWNHFJRBVQKN-QHCPKHFHSA-N 406.534 3.598 30 1 HHEF O=C(/C=C/c1cc(O)ccc1O)c1ccccc1NS(=O)(=O)c1cccc(O)c1 150093537 UUJBEPAFQQJZER-CSKARUKUSA-N 411.435 3.500 30 1 HHEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)cc2)ccc1OC(C)=O 49052245 OVPBMBHDPPQPLI-LUZURFALSA-N 422.433 3.801 30 1 HHEF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3)n2)C1 82132898 QHDXUXNQINYFJJ-RTBURBONSA-N 416.529 3.895 30 1 HHEF O=[N+]([O-])c1ccc(/C=C/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)cc1 46709013 LAANYIYZOBUNNG-XCVCLJGOSA-N 411.233 3.716 30 1 HHEF C/C=C1\[C@H]2C=C(C)C[C@@]1(N/C=C1/C=C(Cl)C=C(OC)C1=O)c1ccc(=O)[nH]c1C2 142179655 GYTJFKCCTYZWGL-KOJWCRJBSA-N 410.901 3.748 30 1 HHEF investigational COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587878190 QMPJVJASALTPQI-UHFFFAOYSA-N 407.253 3.929 30 1 HHEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2ccccn2)(C(F)(F)F)N1 962699441 OJGZUORQTZORBC-GOEBONIOSA-N 422.300 3.839 30 1 HHEF N#Cc1c(-c2cccc(NC(=O)CCCC(=O)O)c2)cc(-c2ccccc2O)nc1N 13488169 QFCYCDFHELDKOD-UHFFFAOYSA-N 416.437 3.768 30 1 HHEF Cc1c(COc2c(F)cc(F)cc2F)c2c(O)c(/N=C/CCN)cc(O)c2n1C 169693560 GURAJXUGVRBLQT-VVAXDPKNSA-N 407.392 3.945 30 1 HHEF CC(=O)Nc1cc(OCC(C)C)ccc1Oc1ncc(C#C[C@H](C)NC(C)=O)s1 28821900 YDORTMOKIVVOGL-AWEZNQCLSA-N 415.515 3.805 30 1 HHEF COc1ccc(CCC(=O)N[C@@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1 40952035 CDHUOCKXFZIOMY-QFIPXVFZSA-N 421.545 3.963 30 1 HHEF C=CCN1C[C@H]2[C@@H](Oc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC 40955607 OFZJESTZGFUIDV-QDSKXPNFSA-N 408.542 3.986 30 1 HHEF C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1 84653173 IDDPHDKRBIBEBB-HNNXBMFYSA-N 413.543 3.647 30 1 HHEF C=C(C1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@@]1(O)CCNC(=N)NC)[C@]2(C)O 85549776 PIYVTYPYQSZMEN-BMYFLWORSA-N 417.638 3.811 30 1 HHEF biogenic,in-vitro Cc1ccc(Cn2cc(Cc3ccccc3F)cc(C(=O)/C=C(\O)C(=O)O)c2=O)cc1 103002637 FNBCGIHUPMULND-UUYOSTAYSA-N 421.424 3.644 30 1 HHEF CCC(=O)O[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 299833313 RNUSMVJCGOEGTO-QPOSVIKSSA-N 402.447 3.981 30 1 HHEF COc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1F 473200934 LIZZKNDVDPPVPF-UHFFFAOYSA-N 417.393 3.833 30 1 HHEF CCOC(=O)C(=O)C[C@]1(c2ccc(C#N)cc2)c2cc(OC)ccc2CCN1C(C)C 962094075 RINXCCXUDRUPLA-VWLOTQADSA-N 420.509 3.599 30 1 HHEF Cc1cc([C@]2(CC#N)N[C@H](C(=O)O)Cc3cccc(F)c32)c(C)n1CC(F)(F)F 962906396 YDSJCDFROZSBLB-LPHOPBHVSA-N 409.383 3.563 30 1 HHEF CC[C@@H](C)C(=O)Oc1c(O)c(OC)c(O)c(C(=O)/C=C/c2ccccc2)c1OC 14640449 BICSVVFMOSJUCU-XZHRJIJLSA-N 400.427 3.963 30 1 HHEF biogenic,in-vitro CCn1cc(-c2nnc(S)n2/N=C/c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21 72180160 MAVXQERFHMZWQT-LSHDLFTRSA-N 424.917 3.808 30 1 HHEF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587261348 BGBVCUQEVKNFCO-SECBINFHSA-N 415.793 3.742 30 1 HHEF COc1ccc2c(c1OC)[C@H](C1=C(Cl)[C@H](C=O)CCC1)NCC21CCOCC1 963185607 HSZPMIVITVBXGV-XOBRGWDASA-N 405.922 3.888 30 1 HHEF COC(=O)C1=CC(C)(C)C[C@@H](CCC[C@@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772627453 PRXWGIPMJKIPDG-HUUCEWRRSA-N 404.503 3.586 30 1 HHEF CCCCCCCNCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@@H]12 1857617122 FPWIRYVKZNCSQX-FGEXJBCWSA-N 402.538 3.880 30 1 HHEF CC1=C(C(=O)OCc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1857765381 AOXNZSDJWKJCMP-NRFANRHFSA-N 419.437 3.701 30 1 HHEF COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(C)C)C[C@@H]1C)C2=O 2356334402 FWXSSMAVADBBBU-QKVFXAPYSA-N 407.894 3.800 30 1 HHEF CC(C)=CCCC(C)=CCOc1ccc(C=C2C(=O)N(O)[C@@H](C)C(=O)N2O)cc1 2356536328 JIGPABZIAJWQNM-KRWDZBQOSA-N 400.475 3.937 30 1 HHEF COc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccc(C#N)cc23)cc1Cl 13834376 MDESPOWAKPPBKP-UHFFFAOYSA-N 422.920 3.527 30 1 HHEF C=CCNC(=O)[C@@H](N(CC(C)(C)C)C(=O)c1cccnc1)C(Cl)(Cl)Cl 28953222 NKBNKWWVDRVTBN-CYBMUJFWSA-N 406.741 3.611 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3ccc(F)c(Cl)c3)[C@@H]2F)C1=O 53199435 URDBSZXKHOIVNZ-ZWKOTPCHSA-N 424.806 3.777 30 1 HHEF O=[N+]([O-])c1ccc(N/N=C\c2cccs2)c(S(=O)(=O)N2CCCCCC2)c1 64264607 HVCPRQXKXYCTNM-AQTBWJFISA-N 408.505 3.667 30 1 HHEF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C#N)cc(Cl)c2[nH]1 586965158 SFQSFDHOHLFFJC-UHFFFAOYSA-N 412.910 3.545 30 1 HHEF N#Cc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cc1C(F)(F)F 587262596 YNWFGPIAKWAANJ-UHFFFAOYSA-N 402.288 3.510 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(=O)O)cc1[N+](=O)[O-] 587875652 YXLGLKLTBDANKI-UHFFFAOYSA-N 421.236 3.505 30 1 HHEF O=C(OCC#CCSC1=NN/C(=C2\C=Nc3ccccc32)O1)c1ccc(F)cc1 198510684 VHQRUMBDMGCDMP-ZPHPHTNESA-N 407.426 3.695 30 3 HHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)n2cccc2)CC1 13833360 QQWPXWVXKHXWHV-ZEQRLZLVSA-N 413.525 3.580 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95875451 SROZJOHGSPQOCT-NXCFDTQHSA-N 403.570 3.658 30 1 HHEF Cc1cc(C)c(Nc2ncc(C(=O)N(C)CCCCCCC(=O)NO)cn2)c(C)c1 118354390 DSKOSENSLQWBAF-UHFFFAOYSA-N 413.522 3.673 30 1 HHEF O=C(/C=C/c1cc(O)ccc1O)c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1 138008763 GGIXUJZHVHBWES-ONNFQVAWSA-N 411.435 3.500 30 1 HHEF Cc1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@@H]65)[C@H]4C3=O)o2)c([N+](=O)[O-])c1 169691703 CTGCQGJXOKAURK-UZPBVTCPSA-N 417.421 3.550 30 1 HHEF CCNC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 169715340 ZJUMAPSSLCUHBA-FGZHOGPDSA-N 414.505 3.856 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc1O 238743909 ZFFNBZFMTZLFIX-WADJRZBDSA-N 404.503 3.847 30 1 HHEF C=CC[C@@H]1C=C[C@@H](ON=C(C)CCN2CCCCc3nc(C)c(C)cc32)[C@@H](CO)O1 254047086 KCMCPGGHWKQIKT-AGILITTLSA-N 413.562 3.884 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(SCCS(C)(=O)=O)c1 587917350 HTXKUIJSFOINHN-UHFFFAOYSA-N 408.928 3.698 30 1 HHEF Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO 621485693 GDKUCRIXNGTMQR-UHFFFAOYSA-N 420.538 3.928 30 1 HHEF C#CCOc1cc(Br)c([C@H]2NCCc3c(C)ccnc32)cc1OCC 963072858 OSKZHSYNAHOXQY-HXUWFJFHSA-N 401.304 3.798 30 1 HHEF C=CC(C)(C)[C@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@H]1Nc1cc(OC)ccc12 2356459934 FCEVLFGWAZSGTN-KWOQKUFVSA-N 403.482 3.764 30 1 HHEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)cc(O)c3C2=O)c(OC)c(O)c1OC 15120975 RJUVRXGINYDITK-CYBMUJFWSA-N 400.427 3.643 30 1 HHEF biogenic CCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64549746 YDMKNZIURGLYIT-IBGZPJMESA-N 422.566 3.591 30 1 HHEF COc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CC#N)c23)cc(OC)c1OC 96931678 HNXWOLJWRDKLCP-UHFFFAOYSA-N 420.425 3.916 30 1 HHEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCCN(CCc3ccccc3)CC1)O2)NO 116484603 JYAIGXVBIZZBEC-NRGMSUJUSA-N 420.509 3.638 30 1 HHEF N#Cc1ccc2c(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)coc2c1 587278300 NLVXRKTZZZVHIB-UHFFFAOYSA-N 412.442 3.727 30 1 HHEF CC(C)NC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883021 RZYGPJAEXOQHKJ-UHFFFAOYSA-N 403.309 3.842 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)NC(C)(C)C)c1 587918531 VQSHWFGQOARAFO-UHFFFAOYSA-N 407.919 3.834 30 1 HHEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccccc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1772584243 BLGOWOKDLUJCRB-FVARETIYSA-N 410.466 3.762 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@H](O)CO)[C@H]2C=CC#Cc1ccc(C(C)(C)C)cc1 1857623081 PQDOZVQHUBAOLM-GVAUOCQISA-N 406.522 3.936 30 1 HHEF COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccc1 66259208 WYSHVNGFEMIGST-UHFFFAOYSA-N 411.505 3.761 30 1 HHEF CC1(C)O[C@@H]1C(=O)[C@@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@]1(C)CC[C@H]2C(C)(C)O4 238760159 RWDQLKJZXAAFKO-NHDRUJAPSA-N 410.466 3.971 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 95874827 VEJUUUNBDDGZGR-UBFVSLLYSA-N 423.601 3.715 30 1 HHEF COc1ccc2c(/C=C(\C)C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CO)c2c1 653895803 WRSMYZYBSLCMBK-RIYZIHGNSA-N 411.454 3.912 30 1 HHEF CN1C(=O)C[C@@H]2CN[C@@](C#CC(=O)c3ccccc3)(c3ccccc3)c3cccc1c32 963030196 QACXBEGXTMVOOM-HRFSGMKKSA-N 406.485 3.870 30 1 HHEF C=CCCCCC[C@@H](OC(C)=O)[C@H](CC#CC#C[C@H](C=C)OC(C)=O)OC(C)=O 13903647 DJKKKMDXVJHGSD-ZRBLBEILSA-N 402.487 3.501 30 1 HHEF N#CCc1ccc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)nc1 114347026 SKQGEQYAZXPKCB-UHFFFAOYSA-N 409.453 3.545 30 1 HHEF CC(C)(C)OC(=O)[C@@H]1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 221849062 OSHWAHCVJQUXFL-RKVPGOIHSA-N 409.490 3.548 30 1 HHEF CO/N=C1/C(c2c(O)[nH]c3c(I)cccc23)=Nc2ccccc21 40567398 PSEASPYYFRFRGT-RCCKNPSSSA-N 417.206 3.963 30 1 HHEF Cc1ccc(S(=O)(=O)OCCO[P@@](C)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 95603548 XTJVDBPLMWOWIU-AREMUKBSSA-N 415.360 3.527 30 1 HHEF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1/C=N/Nc1nc2ccccc2nc1O 299834109 UDLWYIYIBZDPNL-UFFVCSGVSA-N 423.820 3.837 30 1 HHEF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 586985161 RPYNXEQAKCILBU-ZDUSSCGKSA-N 418.682 3.665 30 1 HHEF C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2[C@H]3C[C@H]2CN(C)C3)C1 1857764813 IKEYHDWLJQLYRM-GTAWCEEGSA-N 402.542 3.646 30 1 HHEF O[C@H](CO/N=C/c1ccc(Cl)cc1)CN1CCN(c2ccccc2Cl)CC1 38811045 IAKCDZCRAWGHFD-XNQWGTPPSA-N 408.329 3.527 30 1 HHEF in-man C=CCOc1cc2occ(-c3cc(OC)c4c(c3OC)OCO4)c(=O)c2cc1OC 58590488 KOCDXZFCSHPTDW-UHFFFAOYSA-N 412.394 3.779 30 1 HHEF N#Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1 84619145 ZVKAMNIJEDYMNJ-NVNXTCNLSA-N 401.241 3.716 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C1\Nc2ccccc2NC1=O 587876952 QZXLHKKLKGNZFA-WSVATBPTSA-N 400.265 3.604 30 1 HHEF C[C@@H](CC#N)N1C(=O)c2ccccc2[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196874 FDVHTMPORAQXDN-UGSOOPFHSA-N 417.387 3.701 30 1 HHEF 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)o1 101514631 UXRQBTIHZAIGTD-MOBFDDKKSA-N 401.459 3.993 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCc3ccc(F)cc3)nc2)cc1 142356110 OTGNEIYMDKAOKN-QGZVFWFLSA-N 403.457 3.662 30 1 HHEF CC(C)NC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894084 SAXKCZIXXDYSPS-UHFFFAOYSA-N 421.299 3.981 30 1 HHEF CCOC(=O)C[C@@]1(c2nccn2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963201111 FXRUPUUORLOWMO-RDGATRHJSA-N 414.509 3.740 30 1 HHEF COc1ccc(-n2c(/C(O)=N/c3nn[nH]n3)c(OC(C)C)c3cc(OC)ccc32)cc1 28766204 JAPORZJTAJANCX-UHFFFAOYSA-N 422.445 3.584 30 1 HHEF N#Cc1ncc2cc(COc3ccc(C(N)=O)cc3)n(CCC3CCCCC3)c2n1 40410130 NBJUMGLMSOHJOR-UHFFFAOYSA-N 403.486 3.951 30 1 HHEF Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])c(Cl)cc1Cl 64446900 GSDFDOZOFMNGCK-UHFFFAOYSA-N 416.198 3.823 30 1 HHEF COc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 203061866 DEYKZLFOASXYJB-CYBMUJFWSA-N 421.892 3.536 30 1 HHEF C=CCOC(=O)N[C@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586987247 LONGNHRPIUTNDE-ZDUSSCGKSA-N 400.434 3.921 30 1 HHEF COC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2[nH]1 587886086 BALVXVBBXULPDM-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF Cc1ccc2c(c1)[C@@]1(c3ccsc3CCN1Cc1cccn1C)[C@@H]([N+](=O)[O-])C2=O 962372536 IQFHMYOMPJINBF-VXKWHMMOSA-N 407.495 3.539 30 1 HHEF C=C[C@]1(C)CC[C@H](C(C)=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=C)C 2356626899 NUXJYWUAZCOBLA-CYNCQBABSA-N 420.590 3.908 30 1 HHEF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(C#N)c3)cc1[C@]21N=C(N)N(C)O1 169700337 NEQPLWSIFDHTSW-VZYOYLOZSA-N 420.488 3.840 30 1 HHEF COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2-c2ccc(C#N)cc2)cc1 473087269 DYFGBAXLZPPDCF-UHFFFAOYSA-N 422.462 3.514 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N1CCOCC1 587878979 DPELISPVSZNSGH-UHFFFAOYSA-N 403.309 3.540 30 1 HHEF COC(=O)c1ccc(F)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893718 AFIFIKJKLPQUKC-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF Cc1cc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1 1354220 PQPIKCDVGJLUJJ-UHFFFAOYSA-N 402.479 3.801 30 3 HHEF aggregator COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)c1 4239078 FTPBRPKGQWNJBU-UHFFFAOYSA-N 404.455 3.581 30 1 HHEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccccn2)CC1)c1ccccc1 22927299 FOTSMIYAQGRINL-VWLOTQADSA-N 406.574 3.976 30 1 HHEF CCC(=O)/C(=C\c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1 49068206 LXDISLJEMANODO-MOHJPFBDSA-N 418.585 3.987 30 1 HHEF COc1cc(-c2ncoc2-c2ccc(OC)c3c2ncn3CC#N)cc(OC)c1OC 96932381 WEZUBAVUMAMFDM-UHFFFAOYSA-N 420.425 3.916 30 1 HHEF C=C[C@@]1(C)CC[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 238737611 CPXUZWJJNBFVEE-SDRXEGOHSA-N 422.562 3.797 30 1 HHEF C=CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772125 VDUNLLACZAEZBH-ODXCJYRJSA-N 401.279 3.899 30 1 HHEF CN(C)/C=C/C(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882447 AHTKNCLVJWEBJF-ZRDIBKRKSA-N 415.320 3.962 30 1 HHEF COC(=O)c1ccc2nc(C#Cc3cc(Cl)ccc3OC)c(Br)n2c1 587912482 PMCWFZDUFLSSJN-UHFFFAOYSA-N 419.662 3.945 30 1 HHEF COc1cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1OC 1857632227 YRKQYEPMFQHXHJ-AATRIKPKSA-N 408.410 3.727 30 1 HHEF COc1ccc(C(=O)C2=CCCCc3c2cc(OC)c(OC)c3OC)c(O)c1O 34851825 BJWNFBYNANHOTM-UHFFFAOYSA-N 400.427 3.735 30 1 HHEF C=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 238746292 CSKJIGAKZXQTFO-OFBGFOQGSA-N 418.486 3.623 30 1 HHEF COC(=O)C1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1 587882230 QDNLNJQZQLZVSK-UHFFFAOYSA-N 416.304 3.908 30 1 HHEF O=C(O)Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587891550 AMRZNQWHZCQVIH-UHFFFAOYSA-N 412.219 3.609 30 1 HHEF Cc1c([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C#N)c2n1CCC2 962723570 ZREFBYOCOVCMBK-OXJNMPFZSA-N 421.394 3.635 30 1 HHEF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(C(C)=O)=C(C)O2)cc1O 1772572258 SBCQBOWPSXEPGI-HSZRJFAPSA-N 414.454 3.954 30 1 HHEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(CO)=CC[C@H]23)O1)CO 2356809362 AQGWDSZHWQWPPZ-CXRLYFCOSA-N 400.559 3.979 30 1 HHEF N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccccn3)on2)c1 61895427 NKIKCTBOQVJOAE-LJQANCHMSA-N 401.426 3.561 30 3 HHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 104072869 GPCCTKPHPUOQMQ-ONZPZFSWSA-N 402.403 3.593 30 1 HHEF 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)[C@@H](CO)N(C)C1=O 100198842 GQYNYOOJEMDNNZ-KXBMYEHISA-N 413.558 3.968 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@@H]21 118930299 ADZYJDJNIBFOQE-VEMGUGFMSA-N 400.515 3.993 30 1 HHEF O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1 1911573001 LUVQLVJTOZVLDB-UHFFFAOYSA-N 412.161 3.891 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)c2ccc(OCC=O)cc2)c1 587908344 RGIVXTWJBKEOBP-UHFFFAOYSA-N 405.837 3.952 30 1 HHEF N#Cc1ccc(OCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 587191668 ULYZNFGDQWPADR-UHFFFAOYSA-N 408.053 3.934 30 1 HHEF COC(=O)N1CC[C@@H](Oc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)C1 1772619580 RPBLSYJOUIBMRD-QZTJIDSGSA-N 420.473 3.553 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCCCC3)cc2)nc1C 1857550163 NDLAVFPBEXOOCI-OVVQPSECSA-N 422.602 3.943 30 1 HHEF N#Cc1ccccc1C(=O)NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1 40431308 FDUXTTJVEBRQLR-UHFFFAOYSA-N 410.521 3.560 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@@H]3C[C@@H](C(C)C)[C@H](C=C3C)[C@H]2C1=O 169307744 ZARVYXMBTFXRGQ-GMYVHWGRSA-N 401.576 3.742 30 1 HHEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(=O)CN 299830538 XDYKTPMYZFREEA-VMPITWQZSA-N 422.481 3.681 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@](O)(c4ccoc4)[C@]3(C)CC[C@H]21 2356498963 NTZZDCZIPLHZQF-PFBCBEJHSA-N 424.537 3.951 30 1 HHEF Cc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12 225085827 MEBJBFOMGCLNQX-UHFFFAOYSA-N 407.480 3.734 30 1 HHEF CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199015 ILXLDTIJEDATOA-HEBQGLKUSA-N 411.546 3.639 30 1 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30 1 HHEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@@H](CO)N3)cc1 95798409 HRBBGOIDWGNITJ-GPUOULLFSA-N 416.521 3.571 30 1 HHEF Cc1cc(/C=C/C(=O)c2ccc(O[C@@H](C)C(=O)O)cc2)cc2cc(C(=O)O)c(=O)oc12 96924062 YELWVUDTWUIBEN-UTPRNQHHSA-N 422.389 3.548 30 1 HHEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 166783634 AHUGTKWBEQJEAL-BFKTWKBOSA-N 416.514 3.909 30 1 HHEF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(O)c(C#N)c4)[nH]c3c2)cc1 587187209 FBCXNMGWDHYFLF-UHFFFAOYSA-N 420.450 3.617 30 1 HHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)o2)cc1 100447128 DGZUJAQGNRHBLE-BXCQRQNESA-N 411.454 3.587 30 3 HHEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2cccc(F)c2F)o1 28572226 CPXWRDSTHHEVJL-LFVJCYFKSA-N 419.409 3.831 30 1 HHEF CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@H](C)[C@H](C)O)=CC2=C(Cl)C(=O)[C@]1(C)O 2356607161 BYFBAJVBSPNIFS-ISORLKHDSA-N 406.906 3.726 30 1 HHEF CN(CCC#N)c1nc(N(C)[C@@H]2CCN(Cc3ccccc3)C2)nc2ccsc12 1911582470 BPDHNLHPHIWYBR-GOSISDBHSA-N 406.559 3.752 30 1 HHEF O=C(O)/C=C\c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894413 IPUMACTUXYHQQT-YVMONPNESA-N 406.240 3.941 30 1 HHEF Cc1ncc(C(=O)O)c(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881656 VKMCTKQIXCCNKN-UHFFFAOYSA-N 411.672 3.759 30 1 HHEF CC[C@@H]1O[C@@H]1CC=CCC=CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O 2356616139 QGOOHFJSKVIFAC-HSALFYBXSA-N 422.566 3.622 30 1 HHEF CC1=C[C@H](CNC(=O)C2CC2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356630030 ZJFFXSVSDIYELY-YTFSRNRJSA-N 407.558 3.945 30 1 HHEF C[C@H](C=O)CCCCCCCCC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356774262 UGZGPXYEHCXKAP-PKOBYXMFSA-N 419.570 3.635 30 1 HHEF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)cc1 4041855 SBIBBDUJYJGLNU-JTHBVZDNSA-N 404.514 3.998 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCCC1 95896081 MIPGRYJRHJYOOI-TZRRMPRUSA-N 402.469 3.595 30 1 HHEF CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(Cl)cc2)c2ccccc21 98082684 MLWYPLVEFUOHAD-PTGBLXJZSA-N 415.950 3.677 30 1 HHEF CCOC(=O)c1nn(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c(OCC)c1C#N 587874808 HFWLMFVOFHGBIA-ZDUSSCGKSA-N 419.865 3.708 30 1 HHEF Cc1ccc(OCCC(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879784 JIHARDHXNZDAQO-UHFFFAOYSA-N 420.292 3.866 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)s1 587897844 XQHMFUVLZVVSLM-UHFFFAOYSA-N 404.116 3.923 30 1 HHEF C=C(CCCC(C)=O)[C@H]1[C@H](CC(=O)OC)C([C@@H](O)CC=C(C)C)=CO[C@@H]1OC(C)=O 207682989 LNYCDCWJYUTOOQ-VGSGFSFPSA-N 422.518 3.618 30 1 HHEF COc1cc(OC)c(N/C=C\C(=O)c2c(OC)cc(OC)cc2OC)c(OC)c1 84741632 XAWYCIYARCNGEE-FPLPWBNLSA-N 403.431 3.547 30 1 HHEF CC/N=C(/NCc1nc(Cl)cnc1N)Nc1ccc(NC(=O)OC(C)(C)C)cc1 473154471 HVVRMYSAIQOQBY-UHFFFAOYSA-N 419.917 3.637 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3ccc(F)c(Br)c3[nH]2)cc1[N+](=O)[O-] 587262063 NFCVCPVJUYFVNR-UHFFFAOYSA-N 406.167 3.521 30 1 HHEF N#Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c2)cc1 1857596180 QUHUSKKAMKOLMA-UHFFFAOYSA-N 403.769 3.725 30 1 HHEF CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@H]2C#CCc1cc(O)ccc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c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCC#N)cc1 4080749 RIKXGQPBVQMWGQ-UYAOXDASSA-N 414.868 3.667 30 1 HHEF CCC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 118182031 GRDPPSQAFGZGII-KBPBESRZSA-N 418.257 3.983 30 1 HHEF N#Cc1cncnc1NC(=O)COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1 66251656 FINGWJSCATVDLL-JXMROGBWSA-N 423.432 3.743 30 1 HHEF O=C(NO)[C@@H](Cc1ccccc1)C(=O)N(CCc1ccccc1)Cc1ccccc1 35269800 PQZSZTWFWIQBGX-HSZRJFAPSA-N 402.494 3.622 30 1 HHEF in-vivo CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCOC)nc2-c2ccc(C#N)cc2)C1 82154856 JDFAGDPYTQPLJH-IAGOWNOFSA-N 407.518 3.724 30 1 HHEF CCN(C)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82158895 VRYSXSYSFYVWJQ-UHFFFAOYSA-N 403.461 3.901 30 1 HHEF Nc1nc2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587895604 IAMPLZQRRBMHKV-UHFFFAOYSA-N 408.285 4.035 30 1 HHEF COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\C2CCCCC2)N(C)C1=O 5127750 NTUZNLWQVXMXGE-BSBNDGSWSA-N 409.939 3.940 30 1 HHEF CC(C)CN/C(=N\C(N)=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796602 HTEXFAJUBRSJDG-KEBDBYFISA-N 423.517 3.860 30 1 HHEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1CCc1ccccn1 13817190 PUDAQALYEILFRD-XMMPIXPASA-N 408.498 3.688 30 3 HHEF O=C(CCCCCCn1cc(Nc2ncc(Cl)c(N3CCCCC3)n2)cn1)NO 1857604807 RJJTZYSKIBYNSU-UHFFFAOYSA-N 421.933 3.516 30 1 HHEF N#Cc1cccc(CN2c3ccsc3C(=O)N(Cc3ccccc3)S2(=O)=O)c1 29124148 MVNZTIITCYYUDQ-UHFFFAOYSA-N 409.492 3.527 30 1 HHEF C=C[C@](C)(CO)c1c(O)cc2c(c1O)C(=O)C1=C(C2=O)[C@@H]2C=C(C)CC[C@@H]2C(C)(C)O1 198647032 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C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=C[C@]4(c5c(F)cccc5C[C@H]5CCCN54)[C@@]3(C)[C@@H](O)[C@H]12 963093418 BOTHSQCYGRFJHF-MQWCGZLTSA-N 423.528 3.732 30 1 HHEF O=C(/C=C/c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCC[C@@H]32)cc1)NO 1772602757 XIEDZYSMTIAQIH-GNNUASRNSA-N 415.493 3.818 30 1 HHEF CCNC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C=N/c1ccc(CN2CCCCC2)cc1 169724219 LKYFRGLAQIPPHS-YYHBXHNPSA-N 404.514 3.860 30 1 HHEF C=C[C@]1(C)C=C2C(=O)[C@@]3(OC(=O)CCC)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1 1857754844 GUHXJPLVLQFFLS-OTGYPNLISA-N 416.514 3.622 30 1 HHEF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(/[N+]([O-])=C/c2ccccc2)cc1 31853337 BEJXLKBZHRZZGQ-WGARJPEWSA-N 420.465 3.528 30 1 HHEF C=CCNC(=S)N1CCc2c(c(-c3ccccc3)nn2C(=O)c2ccccc2)C1 96932278 QSBLDDLUNFSGFC-UHFFFAOYSA-N 402.523 3.657 30 1 HHEF CCCCCCc1cn(C[C@H]2CC3=C(C(=O)c4c(OC)cccc4C3=O)[C@@H](C)O2)nn1 103236815 OCLCXFGJDUYKPB-NVXWUHKLSA-N 423.513 3.963 30 1 HHEF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)[C@H](C)C#N)cc3)C2)ccn1 261187586 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411.801 3.600 30 1 HHEF Cc1ccnc2c1CCN[C@]21C(NCc2ccccn2)=C(Cl)C(=O)c2ccccc21 963073653 XHFOXNPTFQAYQU-DEOSSOPVSA-N 416.912 3.611 30 1 HHEF C=CCN1C(=O)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14907407 RBIWFYGQJSVKBO-NGSHPTGOSA-N 422.569 3.655 30 1 HHEF C=C1CO[C@@]2(O)C=C3C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@H](C)[C@@]3(C)C[C@@]12O 34275558 JJQRQIUKYIKXNV-DWMQRRHKSA-N 400.515 3.605 30 1 HHEF O=c1c2cc(Cl)ccc2n(C/C(O)=N/Cc2ccco2)c(=O)n1Cc1ccccc1 34858263 PFLZKLBHHFBQLB-UHFFFAOYSA-N 423.856 3.615 30 1 HHEF CC(C)Cc1ccc(-c2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 169708120 VHWFXTUCUKDYHE-QFIPXVFZSA-N 403.544 3.793 30 1 HHEF CC1(C)[C@H](NC(=O)c2cn3cccnc3n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 299816213 ULAOFLXSBQYVSF-WGSAOQKQSA-N 423.904 3.866 30 1 HHEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cc([N+](=O)[O-])ccc12 587646882 MKANZHQEMNKWRI-SFHVURJKSA-N 415.490 3.953 30 1 HHEF COC(=O)c1cc(OC)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878224 RYWUWFKUMLKXMI-UHFFFAOYSA-N 420.292 3.807 30 1 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3.688 30 1 HHEF COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1C#N 473194838 SHRQLTUIKLTDAR-UHFFFAOYSA-N 424.413 3.566 30 1 HHEF CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN4CCCC4)cccc3nc21 653686890 CPYQAYWALPWZRQ-ZZIIXHQDSA-N 415.541 3.927 30 1 HHEF COCOc1ccc(OC)cc1/C=C/C(=O)CC(=O)/C=C/c1cc(OC)ccc1O 168246691 IECWIPLKGWXFPW-YDFGWWAZSA-N 412.438 3.647 30 1 HHEF COc1ccc2oc(-c3cccc(NC(=O)NCCCCCC(=O)NO)c3)nc2c1 3818711 XGUBSOZYNYGGSV-UHFFFAOYSA-N 412.446 3.691 30 1 HHEF N#C[C@@H](CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1)c1cccnc1 13729137 CGVOBRGBNOENDQ-DEOSSOPVSA-N 410.521 3.665 30 1 HHEF N#C[C@H](C(=O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1 36383821 FZFBUFYBEWKQPQ-GOSISDBHSA-N 420.513 3.948 30 1 HHEF Cc1ccccc1S(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1CO 95897482 XAJKASCEZYCDRL-GPXNEJASSA-N 418.518 3.703 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O 103219312 FPYJSLSYOOTYAQ-JMIUGGIZSA-N 413.376 3.516 30 1 HHEF N#Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2nc1N 587884222 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403.519 3.686 30 1 HHEF CCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(F)(F)F 587891541 JIKJDXLHFOENKT-UHFFFAOYSA-N 404.219 3.939 30 1 HHEF CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1[N+](=O)[O-] 587892311 POGFMAVVUWLVCF-UHFFFAOYSA-N 410.232 3.793 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)N2CCCC2)c1 587882784 MEJGLZSLHFCAJA-UHFFFAOYSA-N 415.320 3.940 30 1 HHEF C=CCCN([C@H](CC(C)C)C(=O)OC)S(=O)(=O)c1ccccc1Br 13661092 LZKCCFZHNCDWGM-OAHLLOKOSA-N 418.353 3.604 30 3 HHEF CC(C)(C)c1ccc(C/N=C(/S)NCc2ccc(NS(C)(=O)=O)cc2)cc1 1553648 LOMAEJPLJSUBML-UHFFFAOYSA-N 405.589 3.931 30 1 HHEF in-vivo CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C#N)cc2)C1=O 13528003 KWMPCMZYDQVAOH-ZJSXRUAMSA-N 412.493 3.525 30 1 HHEF CC[C@@](C)(O)C#Cc1nc(NCCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1 13834567 IEKHFNTYNLFMKH-HSZRJFAPSA-N 407.518 3.583 30 1 HHEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/CCN1CCN(Cc2ccccc2)CC1 19360984 SBUQLMMSJSGZJY-MAIZJUNESA-N 417.553 3.834 30 1 HHEF C[C@H](CC#N)N1C(=O)c2ccccc2[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196876 FDVHTMPORAQXDN-ACJLOTCBSA-N 417.387 3.701 30 1 HHEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@H](CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 195370478 UCDUEWRTJNDUNP-MFPUESCJSA-N 420.546 3.551 30 1 HHEF C[C@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884432 LQJREFWXPJGKHX-CQSZACIVSA-N 404.293 3.967 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CC#N)c1cccc(F)c1 963156307 ZPBNAOKFNJOKDD-YWZLYKJASA-N 417.462 3.686 30 1 HHEF COc1ccc(C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc1O 2356641073 ZFFNBZFMTZLFIX-MKQKURRLSA-N 404.503 3.847 30 1 HHEF CCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#N 34131535 ISHFQXYVKMHXBR-SFTDATJTSA-N 410.495 3.512 30 3 HHEF N#C[C@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1 95600215 OSGUSCSJMGIYLG-BHDDXSALSA-N 402.429 3.772 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1 587760852 MFZGOEGIAWMNBY-MJCKAROISA-N 424.314 3.708 30 1 HHEF NC(=S)N/N=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1nc2ccccc2[nH]1 1857591015 WHNBQZIDYPCSIS-PEFLFMRCSA-N 405.405 3.712 30 1 HHEF C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CCC(=O)C(=C)[C@H]1O 2356531326 VVEKPFBHCSXIOG-VVNGXEAFSA-N 404.547 3.990 30 1 HHEF O=C1C=C[C@](O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2ccccc21 28115307 GUQLOCAOHJJOKA-XMMPIXPASA-N 415.470 3.867 30 1 HHEF C[C@@H]1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 38148612 FBKKZBBBXHJUTC-VRCPTZKISA-N 411.893 3.858 30 1 HHEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1 66114527 WCXWUEBTZNZFRR-CTNGQTDRSA-N 407.441 3.908 30 1 HHEF COC1=C(C(C)(C)C)C(=O)[C@]2(NCCc3c2c(C(C)C)nn3C)[C@H](C(C)(C)C)C1=O 962914206 SCCHCOIWFJXXDI-GBXCKJPGSA-N 415.578 3.645 30 1 HHEF NC(N)=NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1cccc(Br)c1 29039923 HIADZIZQVXMEHR-UHFFFAOYSA-N 415.266 3.524 30 1 HHEF COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCC(=O)NO 473155231 QNYGEMYRAYFISD-UHFFFAOYSA-N 423.256 3.963 30 1 HHEF C[C@@H](O)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587887013 ZPOCGQXMVMRGOT-GFCCVEGCSA-N 402.281 3.633 30 1 HHEF C=CCNS(=O)(=O)c1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587489336 UEHUFKNIYGJQMS-JOCHJYFZSA-N 415.511 3.690 30 1 HHEF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@@H]1OC1(C)C 13307394 QQKKFVXSQXUHPI-NNVKRFGQSA-N 409.526 3.913 30 1 HHEF endogenous,in-man CCCCCCCCCCCCC#Cc1cn([C@@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O 169362956 DSDXLVUVONNJCP-NJYVYQBISA-N 422.541 3.817 30 1 HHEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N3CCc4ccccc4C3)n2)cc1 82066747 XLOXTPIYSKRFAF-MRXNPFEDSA-N 416.485 3.949 30 1 HHEF Cc1cc(C#N)c(C(F)(F)F)cc1N1C(=O)N(C)[C@@](C)(c2ccc(O)cc2)C1=O 95575015 XSCIIJCWTGDBCE-IBGZPJMESA-N 403.360 3.905 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(C#N)c1F 473194371 AQAFQQMZCNQCGW-UHFFFAOYSA-N 412.377 3.696 30 1 HHEF O=C1Nc2ccc(Cl)cc2/C1=N/n1c(-c2cccs2)nc2ccccc2c1=O 299857849 DDISKJRPAJGSAF-UHFFFAOYSA-N 406.854 3.983 30 1 HHEF N#Cc1nc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2nc1C#N 587068267 OEUUDVIKFGAAPM-UHFFFAOYSA-N 412.800 3.862 30 1 HHEF N#Cc1c(NC(N)=S)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 49808308 RREMYOIMWYVAQC-UHFFFAOYSA-N 417.523 3.839 30 1 HHEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@@H](c1ccc(F)cc1)N[C@@H]2c1ccc(F)cc1 169299432 GIYLLADJPNKWNR-INDMIFKZSA-N 400.498 3.956 30 1 HHEF CCCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1 473091489 YVVYEMSBMRNOTE-UHFFFAOYSA-N 412.534 3.980 30 1 HHEF CCOc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587877521 OGLTVRWSHISPAV-UHFFFAOYSA-N 420.292 3.924 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cc(C(=O)O)ccc12 587888841 OKBGRPAXYJCMDN-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF O=c1c2c3c(sc2ncn1/N=C/c1cccs1)CN(Cc1ccccc1)CC3 653766309 JQKXZQQJIIMHTP-FOKLQQMPSA-N 406.536 3.960 30 1 HHEF C=CCOc1nc(N2CCCCC2)c2nc(OCC=C)nc(N3CCCCC3)c2n1 13583349 LCJHDCPXCUANIO-UHFFFAOYSA-N 410.522 3.530 30 1 HHEF C=CCc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2cc(C(=O)O)nn2c1=O 34820333 RAYMOBNTKNIXDV-UHFFFAOYSA-N 401.422 3.695 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95897594 LMVNCCORLZQXNS-OYRHQHFDSA-N 400.453 3.914 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95898028 HMXVJCCZZGCYFV-CUYJMHBOSA-N 400.453 3.914 30 1 HHEF C=C1C[C@H]2O[C@H]3[C@H]4[C@@H](CC[C@@](C)(OC(=O)CCC)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 101622663 UCDUEWRTJNDUNP-DFZSDLAFSA-N 420.546 3.551 30 1 HHEF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587034740 KPLXIELBKJFZDW-LBPRGKRZSA-N 401.455 3.582 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(S)sc2c1 587898762 MSAVIAOUFKCDEC-UHFFFAOYSA-N 408.335 3.997 30 1 HHEF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3[C@@H]3O[C@]312 2356688531 COACIYPSALVTGG-NGVOMGBCSA-N 408.542 3.825 30 1 HHEF C[C@@H](C[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)NCC#N)c1ccccc1 82065637 LPGWKFVQFWOHOM-KSSFIOAISA-N 419.403 3.517 30 1 HHEF COc1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)Cc3ccccc3)[C@H]2CO)c1 95869245 KTMDQLJAGLLMRU-USZFVNFHSA-N 412.489 3.784 30 1 HHEF O=C(NO)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114709970 QXWKQBIOBZLBSP-BWTSREIZSA-N 424.545 3.796 30 1 HHEF N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cc1Cl 221939495 XZLYQHUFYHOOCI-UFGBVDADSA-N 404.901 3.570 30 1 HHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)c3c(O)ccc(O)c32)N1 587834366 RRAZFAAVLMHBPE-UGZDLDLSSA-N 404.235 3.530 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCCCC3)cc2)nc1C 1857591770 IGBSOPRNTCFUNR-PCLIKHOPSA-N 414.579 3.580 30 1 HHEF CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 4546984 ILXLDTIJEDATOA-RQIGGHQESA-N 411.546 3.639 30 1 HHEF COc1ccc(CO[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1 28956681 FQAZXPMITHVSOG-FQEVSTJZSA-N 400.475 3.675 30 1 HHEF COc1ccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)NC4CCCC4)[C@H]3CO)cc2)cc1 95896012 JVNYXLDSVNOWJO-RJGXRXQPSA-N 405.498 3.667 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1[N+](=O)[O-] 587262308 QLRJTPPRSJOSME-UHFFFAOYSA-N 413.389 3.851 30 1 HHEF C#CCOc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 587564936 ZKXMQBYHCZIETJ-UHFFFAOYSA-N 409.614 3.895 30 1 HHEF Cc1ccnc2c1CCN[C@@]21CC(C)(C)CC(=O)/C1=C\Nc1ccc2c(c1)OCO2 963067880 ATECPHMGSLVXDI-IRUWDQCASA-N 405.498 3.845 30 1 HHEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc([C@@]2(O)C=CC(=O)CC2)c1O 2356563573 JKXALCZFBIKVEQ-XRGXSCGQSA-N 411.498 3.657 30 1 HHEF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(/C(O)=N/CCC3=CCCCC3)CC2)C1 2944298 XTBCLWWXXDRZSM-QZTJIDSGSA-N 411.612 3.768 30 3 HHEF Cc1ccc([C@H]2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)o1 100447170 FRPXGWNKCADXSI-NHKUMMMOSA-N 401.846 3.842 30 3 HHEF CNCCOc1ccc(C/N=C(\S)NCCc2ccc(Cl)cc2)cc1OC 13605005 JJYZPFULHNJMQN-UHFFFAOYSA-N 407.967 3.565 30 1 HHEF C=C(C)C(=O)OC[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@H](C)CC[C@@H]2C(=O)O1 64622662 MDOYSDHXPSPEGA-RNJTYBCJSA-N 422.319 3.635 30 1 HHEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@@H](CO)N3)c1 95872026 HMQLFODRTSGABM-YMVVMYQSSA-N 416.521 3.571 30 1 HHEF CCOC(=O)c1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878431 CVBGOPXBJTVDJO-UHFFFAOYSA-N 406.265 3.586 30 1 HHEF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@H]1OC1(C)C 2356637376 QQKKFVXSQXUHPI-XZOQPEGZSA-N 409.526 3.913 30 1 HHEF C[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2C#N)C[C@@H](C)O1 199270684 RTBJREWEGUOKOU-OKZBNKHCSA-N 414.550 3.617 30 3 HHEF CN1c2ccsc2C(=O)[C@H](/C(S)=N/c2ccc(F)c(Cl)c2)S1(=O)=O 17537533 HIBLAHIAGZJKEE-CYBMUJFWSA-N 404.897 3.532 30 1 HHEF CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)[C@H]3CCOC3)s2)cc1 28953122 CCXBBKQXNBWNAW-CVEARBPZSA-N 400.500 3.615 30 1 HHEF CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cc(C#N)[nH]c21 45245665 BNNBRAKOFFJMAM-UHFFFAOYSA-N 413.424 3.891 30 1 HHEF C=C(C)CN(CC)c1nc(NCC(C)(C)CO)nc(Oc2ccc(OC)cc2)n1 82066516 OGCGYVLVDLHPFY-UHFFFAOYSA-N 401.511 3.505 30 1 HHEF O=C(C1CCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21 95797629 CHSKJYRMPYFICM-AGILITTLSA-N 404.485 3.702 30 1 HHEF Cn1nccc1Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O 103265926 RIYOQOHTPQGSKK-UHFFFAOYSA-N 408.767 3.966 30 1 HHEF O=C1CCCC2=C1[C@H](c1cc3ccccc3[nH]c1=O)NC(=S)N2c1ccccc1 103281196 YBABOECCOVZGSH-NRFANRHFSA-N 401.491 3.971 30 1 HHEF C=CCNS(=O)(=O)c1cccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)c1 587482701 DLYWAFARTSNKCB-QFIPXVFZSA-N 415.511 3.690 30 1 HHEF O=C(O)Cc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878800 UYKPRHYQTWAQTR-UHFFFAOYSA-N 410.684 3.984 30 1 HHEF Cc1ccnc2c1CCN[C@]21CC(C)(C)CC(=O)/C1=C\Nc1ccc2c(c1)OCO2 963067887 ATECPHMGSLVXDI-VHFIJRQBSA-N 405.498 3.845 30 1 HHEF C=C[C@@H](OC(=O)C(=CC)COC(=O)C(C)=CC)c1cc(OC)c(OC)c(OC)c1 2356512840 GLTOODPUGVTZBZ-QGZVFWFLSA-N 404.459 3.938 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1 95604864 GNDJBAQTUOLIEA-RBZQAINGSA-N 418.518 3.536 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95897595 LMVNCCORLZQXNS-CUYJMHBOSA-N 400.453 3.914 30 1 HHEF CC(C)NC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880119 RGINCEHVMYXSQK-UHFFFAOYSA-N 403.309 3.842 30 1 HHEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C2CC2)nc1O 587880937 CUOAVJQTCRIYDF-UHFFFAOYSA-N 400.265 3.553 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]cc(CCO)c2c1 587886579 MDEKBEPUURNQQT-UHFFFAOYSA-N 401.293 3.720 30 1 HHEF COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)NCCCCCC(=O)NO 3818702 RQHGHGKQPZXBJW-UHFFFAOYSA-N 412.446 3.691 30 1 HHEF CSc1nc2c(c(=O)[nH]1)NC1=C(C(=O)c3ccccc31)[C@H](c1ccc(F)cc1)N2 40423661 RZRBGJFHUFBBIL-HNNXBMFYSA-N 406.442 3.817 30 1 HHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587485784 KKKDHTOKIJCJJO-QKFKETGDSA-N 412.486 3.972 30 1 HHEF C[C@@H]1NCCO[C@@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883470 MCFVWHHKPANNJN-NYHFZMIOSA-N 417.336 3.753 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(C(F)(F)F)ccc1O 587892104 YKUZPFSYYRCTNY-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc(C(=O)O)[nH]c2s1 587899008 QWKCCNWPRBCTJX-UHFFFAOYSA-N 407.278 3.945 30 1 HHEF C/C=C/C=C/[C@@H]1CC[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)[C@H]([C@H](C)O)NC1=O 653856198 GHVHPNHTTVISHO-GIMVGVSZSA-N 401.547 3.848 30 1 HHEF CC1(C)[C@H]2CC[C@@H](CCCCO)[C@@]13CC(=O)C(CCC[C@H]1CCNC(=N)N1)=C3C2 2356365247 IOFZYENMUYBIEY-VXEMUYFQSA-N 401.595 3.917 30 1 HHEF CSc1nc2c(c(=O)n1C)NC1=C(C(=O)c3ccccc31)[C@H](c1ccccc1)N2 42922762 WSDCTOQBRGAFQP-INIZCTEOSA-N 402.479 3.689 30 1 HHEF CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2cc(Cl)ccc21 98082687 JWEGCSWBXNDCIX-PTGBLXJZSA-N 415.950 3.677 30 1 HHEF C=CC(=O)N1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 95592336 CDXLEFQOEJSRAZ-BEQMOXJMSA-N 419.393 3.567 30 1 HHEF COc1ccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587888347 GSESVZFTAPQFLL-UHFFFAOYSA-N 400.265 3.656 30 1 HHEF Cc1cc2c(cc1O)[C@](CCC#N)(c1ccc(Br)cc1)N[C@H](C(=O)O)C2 963511575 UCLXBBKLOJBCAX-PXNSSMCTSA-N 415.287 3.609 30 1 HHEF CC(C)(C)CCOc1cccc(O)c1C(=O)/C=C/c1ccc(S(N)(=O)=O)cc1 169353926 YNSPATKHOBRQFT-FMIVXFBMSA-N 403.500 3.751 30 1 HHEF CC(C)(C)C(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12 1857771394 DJSVGWKEPPCBDV-UHFFFAOYSA-N 421.541 3.732 30 1 HHEF COC(=O)C[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1 13818044 DVAROHRRIITJSW-UHFFFAOYSA-N 420.551 3.911 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N/OC[C@@H]5CCCN5)CC[C@@]43C)[C@@H]1CCC2=O 40404884 SMLPQFXPCINNBU-RABCHBMYSA-N 400.563 3.902 30 1 HHEF COc1ccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@H]2CO)cc1 95864456 SBRWHQHDZKSYKY-VJBWXMMDSA-N 405.498 3.667 30 1 HHEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)cc1 169298744 GNPHQWCAOLGWLI-TUFLPTIASA-N 424.570 3.695 30 1 HHEF CS(=O)(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090369 SRFQHALMSTZEBC-UHFFFAOYSA-N 414.249 3.891 30 1 HHEF C=C([C@H](CC=C(C)C)OC(=O)C=CCCC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(C)=O 2356671008 KRJLSLXRXWDLKJ-PEQWJCPASA-N 404.503 3.845 30 1 HHEF C=C1[C@H](O)[C@H]2Cc3c(cc4oc5ccc(C)c(O)c5c(=O)c4c3CO)[C@]2(C)C1(C)C 2356688400 YZWLMMAPQQGLAV-LREARKGRSA-N 406.478 3.839 30 1 HHEF C=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356745266 NXHLFRSMOKTBBP-JHKALWOVSA-N 414.542 3.934 30 1 HHEF C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 1378527 QISRQDXJHVEQNL-QGZVFWFLSA-N 404.923 3.620 30 3 HHEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@H]2c1ccc(F)cc1 66114525 WCXWUEBTZNZFRR-FPOVZHCZSA-N 407.441 3.908 30 1 HHEF COc1cc([C@@H](CC=C(C)C)OC(=O)[C@@H]2CCOC2)c(OC)c2c1C(=O)C=CC2=O 72177748 ZTHOVFILJADDBZ-RDTXWAMCSA-N 414.454 3.616 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95864441 WJTVXOKEVFYKEC-SGNDLWITSA-N 402.469 3.860 30 1 HHEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc2c(c1)OCO2 103174616 PWTRPFYOHPANOZ-UWJYYQICSA-N 409.394 3.643 30 1 HHEF CN(C)[C@@H](C#N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879440 DOWIROWLMOQJNV-FQEVSTJZSA-N 400.309 3.830 30 1 HHEF CC(C)[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)NCCc2c(C(=O)O)cccc21 963130576 KBQLNIGOLRRPTG-RUZDIDTESA-N 421.346 3.729 30 1 HHEF COC1=C(OC)[C@]23C(=C/C1=N\O)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 1911571310 HAMMBPAKNHIHBJ-CKJRDACCSA-N 415.486 3.827 30 1 HHEF C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)C1CCCCC1)C(Cl)(Cl)Cl 28953195 GDUOUOZVXDGXKL-OAHLLOKOSA-N 418.752 3.898 30 1 HHEF CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)[C@@]1(O)c3ccccc3C(=O)[C@@]21O 299865480 TZQSIBWAPWQHCT-XZOQPEGZSA-N 409.869 3.576 30 1 HHEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2c(Cl)cccc2c1=O 473167359 HXBVMAXHBKSTBQ-IUXPMGMMSA-N 401.777 3.552 30 1 HHEF Cc1cc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124718 LHCFIUQIYLUFEB-UHFFFAOYSA-N 415.784 3.720 30 1 HHEF Nc1cc(C(F)(F)F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587893008 QZTHLLZNNJTHOR-UHFFFAOYSA-N 416.230 3.887 30 1 HHEF COC(=O)c1ncc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881014 DZXYKOGUTLXTCL-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF Nc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)nn1 587897678 OZJIFWWGZCMCJQ-UHFFFAOYSA-N 417.321 3.805 30 1 HHEF CCNCCNc1cc(-c2ccc(C(=O)OC)cc2)c(C#N)c2nc3ccccc3n12 1772652708 LPGYJXQORMUCEF-UHFFFAOYSA-N 413.481 3.834 30 1 HHEF CSc1nc2c(c(=O)n1C)NC1=C(C(=O)c3ccccc31)[C@@H](c1ccccc1)N2 42922759 WSDCTOQBRGAFQP-MRXNPFEDSA-N 402.479 3.689 30 1 HHEF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1 95897512 DMVFOJPWTDQZAN-GSLIJJQTSA-N 412.489 3.784 30 1 HHEF C=CCNC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100764268 DWUAIAOAUXYSMK-WBANQOEISA-N 421.541 3.791 30 1 HHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@H](CC#N)C2)[C@]13C(=O)O 102247331 SZEYTHIFZKWMKT-YOYUCWMYSA-N 410.514 3.970 30 1 HHEF Cn1ccnc1Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O 103265928 CTQGFWJKYHHCCF-UHFFFAOYSA-N 408.767 3.966 30 1 HHEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4nc(O)c5ccccc5n4)[C@@H]3CC[C@@]2(C)C=CC1=O 473114908 PJVGWVXCANBXBP-OUKJBVIBSA-N 422.506 3.841 30 1 HHEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CCC[C@]23C)C1 473128625 DBECRELNMQGQOD-ZIJANGFLSA-N 420.590 3.577 30 1 HHEF N#Cc1nc(Cl)cc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12 587003914 PHYZHNOVOXJVML-QMMMGPOBSA-N 417.650 3.881 30 1 HHEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(c1)OCCCO2 587888614 OSAKUNQDHHEVIQ-UHFFFAOYSA-N 418.276 3.678 30 1 HHEF C#CCSc1nsc(NC(=O)Nc2ccc(I)cc2)n1 1857551575 XUHZHGGXWIOTPB-UHFFFAOYSA-N 416.269 3.512 30 1 HHEF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCC#N 4153337 QOQBDWIPQLMYKS-ICSRJNTNSA-N 415.852 3.999 30 1 HHEF CN1CCN(c2ccc(-c3cccc([C@H](CC4CC4)C(=O)NCC#N)c3)cc2)CC1 13525742 OMUUAINOWNXZJK-DEOSSOPVSA-N 402.542 3.629 30 1 HHEF Cc1cccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1 14972145 HIHDGPOEEVGMGH-VXKWHMMOSA-N 407.514 3.887 30 1 HHEF C=CCNC(=O)[C@H](N(CC(C)(C)C)C(=O)c1cccnc1)C(Cl)(Cl)Cl 28953220 NKBNKWWVDRVTBN-ZDUSSCGKSA-N 406.741 3.611 30 1 HHEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)O)C(=O)OC 34203393 OCKYURAITHEIMQ-UGECPWBJSA-N 424.534 3.607 30 1 HHEF Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1 44460291 OTRAFCFYTZJLKH-IBGZPJMESA-N 403.935 3.561 30 1 HHEF in-vitro CC1=C2OCCCCCCN3C(=O)[C@](O)(c4cc(Cl)ccc43)[C@]2(C)SC1=O 71318156 XSYFTMLNECESQV-WOJBJXKFSA-N 407.919 3.771 30 1 HHEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(CO)oc2cc(Br)cnc12 587273325 KACGCSHCJAFIRF-ZZXKWVIFSA-N 403.188 3.887 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c(C(F)(F)F)c1 587892914 PCQKWKBRYDKIRF-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF COc1ccc(Cl)cc1C#CC1=CC2(CCN(C(=O)OC(C)(C)C)CC2)ON1 587912803 OQEVYUUOTIQEGS-UHFFFAOYSA-N 404.894 3.889 30 1 HHEF COc1ccc(-c2nnc(N=C3NC(=O)/C(=C/c4ccc(N(C)C)cc4)S3)o2)cc1 653731240 RDFFMBUEXRIBHJ-ATVHPVEESA-N 421.482 3.703 30 1 HHEF CN1CCc2cnn(C)c2[C@@]1(c1ccc(C#N)cc1)c1ccccc1Br 963955732 SHLDBFIXFRLKKG-OAQYLSRUSA-N 407.315 3.834 30 1 HHEF COc1ccc2c(c1)C(=O)/C(=C\c1ccc(N3CCN(CCCN(C)C)CC3)cc1)C2 1772652951 JIKSCUVXZSYHEX-XLNRJJMWSA-N 419.569 3.591 30 1 HHEF CCCCCCCCCCC[C@H](O)CC(=O)NC(=O)C=C1OC(=O)N2CCC[C@@H]12 2356596012 BKTRZTWFZZFTDL-ROUUACIJSA-N 408.539 3.800 30 1 HHEF CC1=C[C@@H]2C(=O)OC[C@]23[C@@]2(C)C[C@@]4(OC2=O)[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC[C@]43C1 2356870127 XNNKZFPTGJMCHG-OWKFXGJJSA-N 410.510 3.769 30 1 HHEF CCCCOc1ccc(CN/C(O)=N/S(=O)(=O)c2ccc(OCC)cc2)cc1 3187123 ZEXLZGFWCFEOHC-UHFFFAOYSA-N 406.504 3.657 30 3 HHEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCc2ccccc2C1 35271746 RLZHQEJBZBXYOX-HSZRJFAPSA-N 416.477 3.728 30 1 HHEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1 72185451 UYOGGACEZMRFBG-QYQHSDTDSA-N 424.451 3.897 30 1 HHEF CO[C@@]12C=C3C(=O)c4c(O)cccc4O[C@@]34[C@@H](C1)C(C)(C)O[C@@]4(CC=C(C)C)C2=O 96085378 XWFNYKWKDWAAMZ-OWYCYUENSA-N 410.466 3.524 30 1 HHEF in-vitro CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cn1C 169339258 LBRRKQGDFXMIFX-JTHBVZDNSA-N 403.502 3.604 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CN1CCOCC1 587879481 QMOVEVGXDIIKMT-UHFFFAOYSA-N 417.336 3.536 30 1 HHEF CN(C)/C=C1/C(=O)CCC[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962633078 GCBXKWARPFCWGE-IRXNLGBISA-N 401.554 3.827 30 1 HHEF CC(=O)C1=CC[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 1857564824 XSLQVIZSOJZBCJ-SFHVURJKSA-N 400.456 3.554 30 1 HHEF CCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@H](O)CO 44117733 ROGBTDQIOXZFNR-UYAOXDASSA-N 414.539 3.712 30 1 HHEF N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5ccncc5)ccc34)cn2)c1 169344534 FWJSUBYSLFJCHW-UHFFFAOYSA-N 419.448 3.994 30 1 HHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(N)=C(Cl)C(=O)c1ccccc12 587707450 VWQXSBQKKHLQFC-AYLIAGHASA-N 421.697 3.971 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CC2)cc1 587884167 GYXWELSEZSNHQF-UHFFFAOYSA-N 401.293 3.596 30 1 HHEF COC(=O)CSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895995 HABXMWQZLHQOKP-UHFFFAOYSA-N 422.333 3.969 30 1 HHEF CCCCCCCCCCC[C@H](O)CCCCC[C@@H](O)CC(=O)OC(CO)CO 2356508092 QMMAFRZMTXPSSU-LEWJYISDSA-N 418.615 3.866 30 1 HHEF CCCCCC=CC[C@@]1(O)C=CC(=O)C1=CC=C[C@H](CCC(=O)OC)OC(C)=O 2356839872 LZGBPMGTISIEHE-AUSIDOKSSA-N 404.503 3.751 30 1 HHEF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCC#N)cc1 4152822 LBQDYTREZMHNFL-IFMALSPDSA-N 407.470 3.606 30 1 HHEF COc1cc(/C=C2\S/C(=N\c3nc4ccccc4s3)NC2=O)cc(OC)c1O 82153692 WTYRLPROOFMPEA-DHDCSXOGSA-N 413.480 3.911 30 1 HHEF COC1=C(OC)C(=O)C(CCCCCCCCCCN2CCOCC2)=C(C)C1=O 95584170 UBJQGANTEKVIIH-UHFFFAOYSA-N 407.551 3.802 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCCCC2)o1 587890742 SWPJDBABFRCNRQ-UHFFFAOYSA-N 419.308 3.923 30 1 HHEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587882756 LRTMNVSDTFZOTR-UHFFFAOYSA-N 405.237 3.815 30 1 HHEF CC(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885124 WPJALCNEBOGUMZ-UHFFFAOYSA-N 403.309 3.842 30 1 HHEF CC(=O)Oc1cccc2c1C(=O)C1=C[C@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2 1857614160 WNTSVANYSUIZBI-XGVBZCAUSA-N 422.477 3.975 30 1 HHEF CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O 13559389 ACKYQIDHUUNIJP-UHFFFAOYSA-N 411.401 3.599 30 1 HHEF CC[C@@H](C)NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 73220513 CFEBEGNWVYAYDX-BCHFMIIMSA-N 418.537 3.815 30 1 HHEF C=C[C@H](OC(=O)/C(=C\C)COC(=O)/C(C)=C\C)c1cc(OC)c(OC)c(OC)c1 207650346 GLTOODPUGVTZBZ-FXFKVHTHSA-N 404.459 3.938 30 1 HHEF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C#N)cc2[nH]1 586938207 VJSIEUZVNMBBEW-QGZVFWFLSA-N 414.556 3.824 30 1 HHEF CC1(C)CC(N2CCCCC2)=CC(=N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 1857604041 OHTDXSAFYXPXKY-RTWAWAEBSA-N 401.507 3.620 30 1 HHEF N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OCc3ccccc3)nc21 4238356 MZCXIHXHEKIKSQ-UHFFFAOYSA-N 419.391 3.624 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(Cl)cc2)CC1 72184301 CZPPRAOYUZWXMP-NKFKGCMQSA-N 403.866 3.857 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95866602 WJTVXOKEVFYKEC-TZRRMPRUSA-N 402.469 3.860 30 1 HHEF CC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 103197215 DTJWQHKFVUFPJK-JGYDOUFFSA-N 411.918 3.703 30 1 HHEF CCN(Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12)CC(F)(F)F 143634422 UZIOWRZCFAQMJN-CMDGGOBGSA-N 418.419 3.904 30 1 HHEF COc1cccc([C@@H]2N[C@@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)c1 169299792 AUVPAQPHNQFATJ-TUFLPTIASA-N 424.570 3.695 30 1 HHEF N#Cc1c(N)n(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12 231375033 RVTAACJVJXEMFR-UHFFFAOYSA-N 411.465 3.833 30 1 HHEF in-vitro Cc1nc2nc(O)nc(O)c2cc1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587368104 BHIKVLBNLROERY-UHFFFAOYSA-N 409.208 3.755 30 1 HHEF CC1(C)Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2NC1=O 587884860 SRQOHDDFDBYWQK-UHFFFAOYSA-N 416.308 3.846 30 1 HHEF N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(N[C@@H]2CCCOC2)CC1 1857542385 VHWXYNHIYRFCLL-HXUWFJFHSA-N 419.525 3.734 30 1 HHEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccccc3)S2)S[C@]1(C)c1ccccc1 1857651811 QQHGWTKGVPSASI-WYPWOVKWSA-N 422.535 3.986 30 1 HHEF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCC#N 4153336 QOQBDWIPQLMYKS-AZUAARDMSA-N 415.852 3.999 30 1 HHEF C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2ccccc21 103184000 KPYNXTJHXMLZBS-NRFANRHFSA-N 415.445 3.981 30 1 HHEF CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(/C=C/C(=O)O)cc2S1(=O)=O 38143027 RXXNIINWHCUARN-KAMXEHQASA-N 409.504 3.665 30 1 HHEF CC1(C)OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1 40576106 YUEAIGYBOUGUDY-ZDUSSCGKSA-N 408.223 3.558 30 1 HHEF CCOC(=O)[C@@H]1C(=O)C=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1ccc2c(c1)OCO2 96932546 YZYUKQMSZXTULS-UTKZUKDTSA-N 409.394 3.643 30 1 HHEF O=C1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587886634 UQKFXLMRCROQIQ-UHFFFAOYSA-N 415.320 3.873 30 1 HHEF N#Cc1cccnc1NCc1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1 587229653 AJRAOAUCOPXYDC-UHFFFAOYSA-N 406.247 3.613 30 1 HHEF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@H]1OC1(C)C 13307389 QQKKFVXSQXUHPI-VNFFVMOQSA-N 409.526 3.913 30 1 HHEF endogenous,in-man O=C(Cc1ccccc1)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857606486 FHHYXNVHBSDHNP-NRFANRHFSA-N 414.383 3.676 30 1 HHEF CC[C@@](C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1 13806698 UGEYGBMCWLIANH-HSZRJFAPSA-N 423.517 3.549 30 1 HHEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCC(F)(F)[C@H]1Cc1ccccc1 28137679 GTWSTBJYHFJZEX-OXQOHEQNSA-N 406.860 3.904 30 1 HHEF C=C(C)[C@@H]1CC=C(c2nc(=O)c3c([nH]2)S[C@@H]2CN(C(=O)OCC)CC[C@H]32)CC1 28524607 QAARGVHOSOMARO-VNQPRFMTSA-N 401.532 3.950 30 1 HHEF C[C@H]1NC(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)=NNC1=O 40395428 CWOVOFQEPFPMGJ-SECBINFHSA-N 407.232 3.760 30 1 HHEF CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)ccnc12 43021694 SLLCNVWKVGYCLX-UHFFFAOYSA-N 411.421 3.697 30 1 HHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)cc1 103876735 JWIUJCHNBHYUQQ-BAYXNVEISA-N 405.406 3.732 30 1 HHEF N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cccnc5)ccc34)cn2)c1 169344535 KKJYBZTTZKQABH-UHFFFAOYSA-N 419.448 3.994 30 1 HHEF CCOC(=O)C1=C(C(F)(F)F)N=C(C)[C@@H](C(=O)OCC)[C@@H]1C#Cc1ccccc1 169715308 XVHPECQVFTXNHB-JKSUJKDBSA-N 407.388 3.688 30 1 HHEF COC(=O)c1cccc(OC)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874901 JOGJUHFRZJWLGA-UHFFFAOYSA-N 420.292 3.693 30 1 HHEF CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(Oc4ccncc4)c(C)c(O)c3[C@@]2(C)C1=O 621431303 VUHAFNICRRRBKG-QHCPKHFHSA-N 421.405 3.608 30 1 HHEF CCCSc1nc(C)c([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C#N 963465287 BFVNZDSAXJATHG-AVRDEDQJSA-N 411.527 3.640 30 1 HHEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(C(=O)CC=O)O1 2356745434 YZBGWFSBZCVQPL-SXXQUYAZSA-N 416.558 3.968 30 1 HHEF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCC#N)cc1 4043419 IKXVAYFUXXEOOR-AZUAARDMSA-N 414.868 3.667 30 1 HHEF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)/C(=N\O)C2 27321753 KWHNTRRNUKOWCE-WQBDFVNYSA-N 416.587 3.953 30 1 HHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(=O)O 29038497 KWBQBHZSTYVPSB-BPAFIMBUSA-N 401.528 3.722 30 1 HHEF Cc1ccc(S(=O)(=O)Oc2cccc(/C=N\Nc3ccc(C(=O)O)cc3)c2)cc1 36330250 GYHOPPAVSNRXHI-HMAPJEAMSA-N 410.451 3.907 30 1 HHEF Cc1ccc(NC(=O)c2c(N3C(=O)c4ccccc4C3=O)c(C#N)c3n2CCC3)cc1 45245402 NJHZETPUIWJVEU-UHFFFAOYSA-N 410.433 3.667 30 1 HHEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)Cc1ccccc1 95871669 NETCSZGEHZWZHP-ARNLJNQMSA-N 400.453 3.914 30 1 HHEF Cc1ccc(-c2noc(C3CC(=NO)C3)n2)cc1NC(=O)c1cnc2ccccn12 206409064 GQSZYLIKPYJHSF-UHFFFAOYSA-N 402.414 3.653 30 1 HHEF CC1=C[C@]2(C)/C=C(C)\C=C/C[C@@H](O)/C=C3\C=C/C(=C4/C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3 238783897 SWMOMSBFRQXQAA-NELBUGJSSA-N 408.494 3.878 30 1 HHEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(C[C@H](O)C(=C)C)c(O)c(O)cc3oc12 299826601 DRMCPLVVURJZEK-LBPRGKRZSA-N 412.438 3.712 30 1 HHEF CCCCN1CCN(CCON=C(c2ccccc2)c2ccccc2)C[C@H](C(=O)O)C1 299870727 WWENZZRZXVRWKQ-HSZRJFAPSA-N 423.557 3.574 30 1 HHEF N#Cc1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1 1857754733 WZWKWQRBYYPSRW-UHFFFAOYSA-N 407.447 3.663 30 1 HHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H]([C@@H](N)[C@@H]1C#CC2)C(C)(C)O3 2356359938 VVYKSURRNSOQLI-PIGFGJJPSA-N 422.613 3.921 30 1 HHEF N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@](=O)C(F)F 2356372729 LGXVIVSVFLOBSI-VWLOTQADSA-N 419.162 3.982 30 1 HHEF COc1ccccc1NC(=O)c1c(N/C=C2\C(=O)C=Cc3ccccc32)cnn1C 100563838 BZZLAGKMECOOPB-LGMDPLHJSA-N 400.438 3.730 30 3 HHEF CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(F)c(F)c21 13817201 DAYWJRLDRVPHRW-UHFFFAOYSA-N 417.387 3.547 30 1 HHEF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)COS(C)(=O)=O)CC[C@@H]12 29347496 CDSYBRUAHQAMHT-UOUDCZANSA-N 412.592 3.552 30 1 HHEF C=CCCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21 43020247 LZSABCKRQLAGOK-WNAAXNPUSA-N 418.497 3.916 30 1 HHEF Cc1ccn(CCc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(C#N)c1 82156382 XUIZIBCKVKBTGV-UHFFFAOYSA-N 405.845 3.988 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(Cl)ccc2C1 103201146 JEVNFNNLHLDDBK-ATXWFHBDSA-N 411.889 3.969 30 1 HHEF CCOC(=O)[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729556 CXJXTNOWNUWWCM-FKIZINRSSA-N 417.278 3.801 30 1 HHEF COC(=O)c1cnc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881026 FRISTVDYYKAZLY-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF CN1C(=O)CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884211 FQGPQCWPJNPZDG-UHFFFAOYSA-N 401.293 3.613 30 1 HHEF COc1cccc(CCCN(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)c1 1772596819 NDFKCSIRXDZVRS-UHFFFAOYSA-N 420.444 3.864 30 1 HHEF C[C@](C#N)(c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 13729140 FIVIVGVDQOVQOF-SANMLTNESA-N 410.521 3.797 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3ccc(F)c(Cl)c3)[C@H]2F)C1=O 53199432 URDBSZXKHOIVNZ-MSOLQXFVSA-N 424.806 3.777 30 1 HHEF N#Cc1cc(Cl)cc(Oc2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1 73156469 SWQLJCUANHROMQ-UHFFFAOYSA-N 418.236 3.586 30 1 HHEF COc1cc(C[C@H]2CC#C[C@H]3C[C@H](CC[C@H]3C)[C@H](O)C[C@@H]2OC(C)=O)ccc1O 85628446 NCASPTQJLARIGS-RQHQNIKWSA-N 400.515 3.702 30 1 HHEF biogenic,in-vitro C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12 238763823 GCDJINODTXYWBW-PVGZCFLPSA-N 400.427 3.521 30 1 HHEF CCCCNS(=O)(=O)c1ccc2nc(CSc3ccccc3C#N)[nH]c2c1 586964895 NTGYBODJGJIPOA-UHFFFAOYSA-N 400.529 3.805 30 1 HHEF N#Cc1nc(Cl)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587086899 IHWGHHDDWMWHKV-UHFFFAOYSA-N 422.619 3.565 30 1 HHEF CCOCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587880733 AEWMIBDZOCDMTQ-UHFFFAOYSA-N 421.324 3.701 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]21C 2356446337 FOYRDDNHAXUWDF-SRFPBQKRSA-N 416.514 3.906 30 1 HHEF CC1=CC(=O)[C@@H]2C(CO)=CC[C@@H]3[C@H]([C@H](C)C=C[C@H](O)C(C)(C)O)CC[C@]3(C)C[C@@H]12 2356803886 XNUYGVJVLYMPBR-FPLNESFWSA-N 402.575 3.817 30 1 HHEF C=CCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(OC)c1 8674028 XHOLKULXKRWXQC-FQEQIMQSSA-N 424.497 3.885 30 1 HHEF C[C@@H](Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(=O)O 587882209 PJQWCJQLBBLKSS-CYBMUJFWSA-N 406.265 3.556 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c(F)cc(F)cc1C#N 963151511 SYWDEYCOKXVBQX-UKRRQHHQSA-N 421.425 3.629 30 1 HHEF COc1ccc(F)cc1-c1ccc2c(NC(=O)c3ccc(C(=O)NO)cc3)n[nH]c2c1 1857641001 SQJVUESUDKANGQ-UHFFFAOYSA-N 420.400 3.749 30 1 HHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](O)C(=C)[C@@H]23)[C@@](C)(OC(=O)CCC)CCC1=O 2356579379 AJCPGLDOXUHRAU-VYUXMLCGSA-N 404.547 3.990 30 1 HHEF COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c(OC)c1 84633845 PGVIXQMMPVKAIF-UHFFFAOYSA-N 404.470 3.582 30 3 HHEF C=C(C)[C@@H]1CC=C(c2nc(=O)c3c([nH]2)S[C@@H]2CN(C(=O)OCC)CC[C@@H]32)CC1 28524606 QAARGVHOSOMARO-FVQBIDKESA-N 401.532 3.950 30 1 HHEF N#CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCCCC1 216262058 ZHRDKILHKMKQDU-UHFFFAOYSA-N 420.506 3.778 30 1 HHEF CC(=O)N[C@H](Cc1nc2cc(Cl)nc(C#N)c2[nH]1)c1ccc(Br)cc1 586985530 NUSSRMVKVYBBBT-GFCCVEGCSA-N 418.682 3.665 30 1 HHEF C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)Nc2cccc(OC)c2)C=C1C 2356320557 QBCJUUVHPNLWRO-NNMXDRDESA-N 411.546 3.811 30 1 HHEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 58480506 TZFKWRSPGMBYKF-FUSNZBBUSA-N 414.481 3.952 30 1 HHEF Cn1cc(C(=O)N(O)Cc2ccccc2)c2c1-c1nc(NC3CCCC3)ncc1CC2 64539192 QQRUGJQMLNXCNI-UHFFFAOYSA-N 417.513 3.967 30 1 HHEF C=CC(=O)NCC#Cc1cncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1 84714778 CFRWEWLWQZYFGJ-UHFFFAOYSA-N 419.872 3.501 30 1 HHEF N#Cc1ccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)cc1 45506652 NDAPPPXYHOQZGP-UHFFFAOYSA-N 410.521 3.560 30 1 HHEF O=C(O)CCC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880090 PXVHBKINQJCDNN-UHFFFAOYSA-N 418.276 3.751 30 1 HHEF Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587878242 SYBRSZDLIJSAIZ-UHFFFAOYSA-N 411.672 3.638 30 1 HHEF CC(=O)NCc1cccc(-c2csc(/N=C(\N)NCCCc3ccccc3)n2)c1 13558342 JYWDSNLIAUHZJA-UHFFFAOYSA-N 407.543 3.615 30 1 HHEF O=C(/C=C/c1cc(O)ccc1O)c1ccc(NS(=O)(=O)c2cccc(O)c2)cc1 138091553 AROAAEARMAGLLV-UXBLZVDNSA-N 411.435 3.500 30 1 HHEF CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(OC(C)=O)CCO[C@H]23)C1=O 40810665 QCWJJOCCBHKQJH-RBZQAINGSA-N 411.498 3.676 30 1 HHEF CN(C)C(=O)CCc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 72176324 MXKFBEZOHQFZAI-UHFFFAOYSA-N 408.465 3.501 30 1 HHEF COc1cc([C@@H](O)c2nc(/C(O)=N/Cc3ccccc3)cs2)cc(OC)c1OC 82078822 LKQJYBDLGSCJRD-GOSISDBHSA-N 414.483 3.755 30 1 HHEF N#CC[C@@]1(c2ccc(-n3cccn3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731796 UPXBMKQERWBRGQ-FPOVZHCZSA-N 410.399 3.675 30 1 HHEF CCCCCCCCCCC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)[C@H]1CCNC(=N)N1 2356293920 QTZSUYWAAZZZDE-WOJBJXKFSA-N 416.590 3.821 30 1 HHEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(Br)cc1 100703148 YBVMCQMCNVXGQY-KAECEXQPSA-N 418.247 3.860 30 1 HHEF CC1(C)OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 38448253 GJIJECXLJGLDOJ-CYBMUJFWSA-N 408.223 3.558 30 1 HHEF C=C1C[C@@H]2O[C@H]3[C@H]4[C@H](CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 38652574 UCDUEWRTJNDUNP-MPQGKLDXSA-N 420.546 3.551 30 1 HHEF CC(C)C[C@@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N 82110477 VPRPGHWVFIVNRD-KGLIPLIRSA-N 406.246 3.697 30 1 HHEF CC1(C)CC(N2CCCCC2)=CC(=N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 1857604042 OHTDXSAFYXPXKY-SFTDATJTSA-N 401.507 3.620 30 1 HHEF CCOc1ccc(N(CCC#N)S(=O)(=O)c2ccc(Br)cc2)cc1 3019460 SZUGAWWNBCQYPJ-UHFFFAOYSA-N 409.305 3.957 30 1 HHEF CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCCCO)c(Cl)c1Cl)C2 27903608 CEYZOMVXUMALOD-HXUWFJFHSA-N 413.297 3.997 30 1 HHEF N#Cc1ccc(CN2c3ccsc3C(=O)N(Cc3ccccc3)S2(=O)=O)cc1 29123981 UCONCZAKDFEAGP-UHFFFAOYSA-N 409.492 3.527 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(Oc3ccc4cn[nH]c4c3)nc2)cc1 204890680 WTJOENYBFOBVMN-INIZCTEOSA-N 411.465 3.612 30 1 HHEF COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O 473147446 FFBJKKHFLWRSCH-XKZIYDEJSA-N 406.433 3.933 30 1 HHEF CCNCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881816 CJSHFKDCDGTYIE-UHFFFAOYSA-N 405.325 3.692 30 1 HHEF CN1C(=O)C[C@H]2CN[C@](C#CC(=O)c3ccccc3)(c3ccccc3)c3cccc1c32 963030189 QACXBEGXTMVOOM-CCLHPLFOSA-N 406.485 3.870 30 1 HHEF COc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(OC)c1 1197903236 UPKQJSCINIRFIT-UHFFFAOYSA-N 412.449 3.707 30 1 HHEF CO[C@H](COc1cncc2nnc(-c3ccc(C#N)cc3)n12)c1ccc(F)c(F)c1 1857607969 PERKBMZWWUEZNJ-GOSISDBHSA-N 407.380 3.708 30 1 HHEF COc1cccc(OC)c1C(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N 84635728 VWRLBIFOCRNTBJ-UHFFFAOYSA-N 404.470 3.582 30 3 HHEF CC[C@@H]1S/C(=N\N=C2/C(=O)Nc3ccc(Cl)cc32)N(c2ccc(O)cc2)C1=O 71330657 VIBVOPKLJOIBDR-BXPXOOBPSA-N 414.874 3.616 30 1 HHEF COC1=C(OC)[C@@]23O[C@@H](c4cc(OC)c(OC)c(OC)c42)[C@H](C)[C@H](C)CC3=CC1=O 85954135 ASRSGPWPPWDGFA-SDVNKKRHSA-N 416.470 3.668 30 1 HHEF biogenic,in-vitro C=CCn1c(O)c(/N=N/C(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21 101587671 NBYHFSVCZNQAMG-FQXJKCFSSA-N 418.453 3.981 30 1 HHEF O=C(/C=C/c1cc(O)ccc1O)c1ccccc1NS(=O)(=O)c1ccc(O)cc1 138050941 QSXDRIXHGOHZBA-VZUCSPMQSA-N 411.435 3.500 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 587880286 ITENPNHGEXKNKV-UHFFFAOYSA-N 413.644 3.971 30 1 HHEF CCOCCCNc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880647 WAYSQHBYUCEYBP-UHFFFAOYSA-N 420.340 3.937 30 1 HHEF O=C(NO)[C@@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc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c1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(F)cc1 35271198 DGCZCXODRZGXAK-NRFANRHFSA-N 408.429 3.599 30 1 HHEF COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C 49114630 PDXVQHBVPYDVOW-NKVSQWTQSA-N 408.454 3.629 30 1 HHEF CCOC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587881488 ZBSSMSWSRKMLHA-UHFFFAOYSA-N 420.296 3.854 30 1 HHEF N#Cc1cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2cc1C(F)(F)F 587126526 CHXBXSYRSCIARE-UHFFFAOYSA-N 420.294 3.809 30 1 HHEF C=C(NNc1nc(-c2cccc(C(F)(F)F)c2)cs1)[C@H]1C(=O)C=C(C)OC1=O 957626393 VKAIWVJNDPMALS-HNNXBMFYSA-N 409.389 3.905 30 1 HHEF CC(=O)c1ccc2c(c1)[C@@](CC#N)(c1ccco1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637290 RFTJOVAJQIPHGO-MBSDFSHPSA-N 424.453 3.886 30 1 HHEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2ccccc21 13444188 AXECOZSOSVNVEZ-SFHLNBCPSA-N 408.523 3.556 30 1 HHEF COC1=C/C(=C\c2c(-c3ccc(OC)cc3)[nH]n(-c3ccccc3)c2=O)C=CC1=O 15962051 GGQSJDURYCBAIH-PEZBUJJGSA-N 400.434 3.894 30 3 HHEF CON(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)OC)c1 1857554800 AQLMMTAPNXATMS-OUKQBFOZSA-N 414.414 3.567 30 1 HHEF CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CS/C(S)=N/N=C/c1ccccc1O)C2=O 101679892 GUQWXWVNQLUMDV-ULEGWGNOSA-N 405.545 3.514 30 1 HHEF CC1=C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H](/C=C(/C)C/C=C/C(C)(C)O)C1 238786041 YJRDLHQRPAPWKM-FRBDVXNTSA-N 414.542 3.934 30 1 HHEF CCCCOc1ccc(C(=O)N=C2NC3=NC(C)=C[C@H](c4ccccc4)N3N2)cc1 473125724 RSIZVHHPNDGRSI-HXUWFJFHSA-N 403.486 3.786 30 1 HHEF C[C@@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F)C(=O)O 587894482 LVOHXVPTZFONFP-GFCCVEGCSA-N 424.255 3.695 30 1 HHEF CCCCCCCCCNC(=O)N(Cc1cc(OC)ccc1OC)n1cnnc1 1857637023 LXCSJICSWRWPHM-UHFFFAOYSA-N 403.527 3.894 30 1 HHEF Cc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)n2CC(=O)N=C(N)N)cc1 29040036 MJDMZOUZTXVVMQ-UHFFFAOYSA-N 400.404 3.949 30 1 HHEF CCCCCCCCCCCC[S@+](C)CC(P(=O)(O)O)P(=O)(O)O 34803933 NYXTVKKWHZOSOD-XMMPIXPASA-O 405.454 3.837 30 1 HHEF COc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1C#N 587880838 AXRBSMSXJVIYCC-UHFFFAOYSA-N 402.281 3.596 30 1 HHEF CCCCCCCNCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@H]12 1857617124 FPWIRYVKZNCSQX-VUUXHMSQSA-N 402.538 3.880 30 1 HHEF C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)[C@@H](C)CC)[C@@H](OC(C)=O)C1 2356714589 CQECCMSXKPVNCN-AKOMIPFMSA-N 422.518 3.511 30 1 HHEF CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C)cc2C)C=C[C@H]1OC(=O)OCC 7992549 ZXQQBBKWKGMNQQ-ZCNNSNEGSA-N 402.443 3.693 30 1 HHEF COC(=O)[C@@]1(Cc2ccc(OCCc3cccc4ccccc34)cc2)C[C@@H]1C(=O)NO 29135128 KVMLUEIAXXNHKM-RDGATRHJSA-N 419.477 3.689 30 1 HHEF CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2O[C@@H](C)C(=O)O)c1 73196540 BIUYMPRGBZNSDG-ZDUSSCGKSA-N 424.877 3.915 30 1 HHEF 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CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356696184 NMRMMCZURGCYED-PZCAJWILSA-N 403.519 3.727 30 1 HHEF Cc1cc(O[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 71318967 DNGPKRPQSXCLGF-HXUWFJFHSA-N 406.473 3.837 30 1 HHEF C=CCCCCC[C@H](OC(C)=O)[C@H](CC#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O 40683244 DJKKKMDXVJHGSD-VJBWXMMDSA-N 402.487 3.501 30 1 HHEF biogenic CCOC(=O)c1nn(Cc2ccccc2)c(O)c1C#Cc1cc(Cl)ccc1OC 587902857 QYDDVJKQZNYSQI-UHFFFAOYSA-N 410.857 3.876 30 1 HHEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@@H]1c1ccc(F)cc1 72123553 OCYWTBZQMATNNC-QGZVFWFLSA-N 408.886 3.566 30 1 HHEF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)CC2=O 587473943 ATBMIHZWBVYEBG-JLCFBVMHSA-N 400.475 3.829 30 1 HHEF COC1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2C1=O 587598549 BNGYQQIMPPDLMQ-YKSBVNFPSA-N 400.386 3.976 30 1 HHEF Cc1cccc2c1[C@@H](c1ccc(C#N)cn1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904295 QPWZRNJYDWSHBF-DYESRHJHSA-N 407.470 3.988 30 1 HHEF C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@@H](O)[C@@H]3O 13398985 AMSRLBLJHNYGNW-XLIONFOSSA-N 414.498 3.991 30 1 HHEF endogenous,in-man CCCCCCCCN1C/C(=C2/SC(=O)NC2=O)c2ccccc2S1(=O)=O 3630101 IDOPVQNZHJTFOS-ICFOKQHNSA-N 408.545 3.746 30 1 HHEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)Cc2ccccc2)CC1 27409224 IPMJFATUWLYHTD-SANMLTNESA-N 424.548 3.892 30 1 HHEF CC(C)N(CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc12)C(C)C 28107893 VSHXTWPZEFJXNV-UHFFFAOYSA-N 400.522 3.834 30 1 HHEF CC(C)OC(=O)[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2cc(C#N)[nH]c21 45255862 JTWLRQHGXNKRJB-HNNXBMFYSA-N 415.440 3.633 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@]34CCC(=O)O4)[C@@H]21 118930303 PDGUOHXMRGDZCV-YDHZLKNHSA-N 424.537 3.705 30 1 HHEF CCNC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCC)[C@H]1C#Cc1ccccc1 169715368 WFORCKAQJIPQII-FCHUYYIVSA-N 414.505 3.856 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587485779 KKKDHTOKIJCJJO-FATZIPQQSA-N 412.486 3.972 30 1 HHEF O=C(O)CCc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893901 JHSOCDJNQIAZPZ-UHFFFAOYSA-N 408.256 3.860 30 1 HHEF N#CCC[C@@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962890022 ALKUNPMWDUAVPS-LPHOPBHVSA-N 403.251 3.734 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1[C@@H](C=O)c1ccc(F)cc1 963150308 VDTSWEGUHJFCHE-BPUTZDHNSA-N 420.462 3.552 30 1 HHEF CCN1CC[C@H](CNc2cc(C)nc(/N=C(/N)Nc3ccc(Cl)c(Cl)c3)n2)C1 5807722 YXNCHQHSFWLYBL-CYBMUJFWSA-N 422.364 3.904 30 1 HHEF CC(C)(C)Nc1c(C#N)cnc2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc12 28827299 JCQMOYSILJTRHJ-UHFFFAOYSA-N 409.515 3.576 30 1 HHEF COc1ccc(C(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC 40949686 JHZRDRWHVOVJCP-OAQYLSRUSA-N 423.517 3.653 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95898222 POAXSVANNSAIAV-RJGXRXQPSA-N 408.523 3.685 30 1 HHEF COc1cccc([C@@H]2N[C@@H](c3cccc(OC)c3)[C@H]3CCC[C@H]2C3=NNC(N)=S)c1 101847985 AUVPAQPHNQFATJ-CGXNFDGLSA-N 424.570 3.695 30 1 HHEF CC1(C)c2[nH]nc(Nc3cc(C#N)ccn3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 115987599 GRWQUVBTXBVOTA-AEFFLSMTSA-N 413.485 3.736 30 1 HHEF C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CCCC)C2(C)C 299852843 YEUVKTDAQGRZKJ-QRSVPHDUSA-N 418.574 3.974 30 1 HHEF CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 299853153 GPNHMOZDMYNCPO-YQJKAQBDSA-N 402.531 3.772 30 1 HHEF in-man C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587809019 PRRQQPQVCVZUEU-JGECGHQCSA-N 424.310 3.662 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587885507 LYGODDOQNZWMPI-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF CC(C)CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890539 LMXCZWHVVOFYBC-UHFFFAOYSA-N 407.297 3.683 30 1 HHEF COc1ccc2c(c1OC)[C@@H](C1=C(Cl)[C@H](C=O)CCC1)NCC21CCOCC1 963185603 HSZPMIVITVBXGV-VBKZILBWSA-N 405.922 3.888 30 1 HHEF Cc1ccc(S(=O)(=O)[N@]2[C@@H](P(=O)(OC(C)C)OC(C)C)[C@]2(C)C#N)cc1 1857563433 LFASUDAHWMRPJQ-JENIJYKNSA-N 400.437 3.651 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95874718 DZJAPIIKSITLQC-NXCFDTQHSA-N 403.570 3.658 30 1 HHEF Brc1c[nH]c2nc(CCCCCC#CCO[C@H]3CCCCO3)nc-2n1 586910142 MKLYRVIENZUKLJ-MRXNPFEDSA-N 407.312 3.717 30 1 HHEF Nc1nc2cc(Cl)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587885480 KHUVKIOOWUHOFY-UHFFFAOYSA-N 408.672 4.081 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(C(=O)O)cc2c1 587886803 QFOBBTPGSYZCJS-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF O=C(Nc1cccnc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857630884 WCXAUCDLLSWGQS-UHFFFAOYSA-N 417.852 3.953 30 1 HHEF CCOCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575867 MVRSUVIRZQNKRQ-ZCFIWIBFSA-N 402.156 3.601 30 1 HHEF biogenic Cc1ccc(F)cc1Cn1c(C(=O)NCC2(CO)CCC2)cc2cc(C#N)ccc21 71318506 NHRFAFNJUQPKNJ-UHFFFAOYSA-N 405.473 3.901 30 1 HHEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95667120 AIULFUOHNRRCAM-VDKIKQQVSA-N 400.453 3.914 30 1 HHEF C#Cc1ccc([C@@H]2C=C(C(=O)N3CCCCCCC3)O[C@H](OCCCCO)C2)cc1 95797748 ZPNWIZGHWAQQAB-VWNXMTODSA-N 411.542 3.964 30 1 HHEF O=C(/C=C/c1cccc(O)c1O)c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1 138008570 UNTMGTAPPNHPAQ-KPKJPENVSA-N 411.435 3.500 30 1 HHEF CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 299853152 GPNHMOZDMYNCPO-OVRNRUDKSA-N 402.531 3.772 30 1 HHEF in-man O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(C(=O)O)ccc12 587888219 JVWGMJRPEANDPT-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 653838798 OKJCHFXBCVXSIZ-CQSZACIVSA-N 416.481 3.732 30 1 HHEF Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cccnc1 1772650767 DWFRTLFRWSCYFL-UHFFFAOYSA-N 424.548 3.790 30 1 HHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049597 YRQHBCGIYWDMHX-SJLPKXTDSA-N 416.250 3.710 30 1 HHEF COc1ccc2c(c1)[C@@H](c1cnc(B3OC(C)(C)C(C)(C)O3)s1)N(C(C)C)CC2 962092110 PCQBZIDQVLMPJE-IBGZPJMESA-N 414.380 3.807 30 1 HHEF COc1cc2c(cc1OC)[C@H](c1ccc(B3OC(C)(C)C(C)(C)O3)o1)N(C)[C@H](C)C2 962639486 WHHZVUZHEKBPQU-SPLOXXLWSA-N 413.323 3.562 30 1 HHEF C=CCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1Br 962891268 DCOIRVJAEIBFDD-FUHWJXTLSA-N 406.251 3.841 30 1 HHEF CC1(C)CC(N2CCCCC2)=CC(=N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1 1857604039 OHTDXSAFYXPXKY-LEWJYISDSA-N 401.507 3.620 30 1 HHEF C=C1[C@H]2[C@H]3C[C@@H](C)C(=O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356393023 XEUHVQZKTDCLIM-PJJIWKBLSA-N 420.546 3.861 30 1 HHEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356511727 NJFHXYMWTMIKKJ-XIKOKIGWSA-N 400.427 3.919 30 1 HHEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(COC(C)=O)[C@H]1CCC1=CCOC1=O 2356379476 WAOFSTKMJKTVNJ-TWRVUUBYSA-N 404.503 3.745 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(C)cc2C)nn1C 103207858 IZBKCWMAIUXHAX-YYDJUVGSSA-N 407.470 3.806 30 1 HHEF CO[C@@H]1C[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 2356397257 LCWRCLQWZULHOO-PGLYUUOISA-N 404.503 3.697 30 1 HHEF CCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)[C@@H]1C#Cc1ccccc1 26577661 NGYVWUCYIMFLPI-OAQYLSRUSA-N 414.505 3.642 30 1 HHEF CN1CCN(/C(=N\O)c2cccnc2Oc2ccccc2OCc2ccccc2)CC1 72103125 DETFDGPXVDBAFM-RWEWTDSWSA-N 418.497 3.836 30 1 HHEF CC(C)(C)OC(=O)[C@H]1CC[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 222971912 OSHWAHCVJQUXFL-MPGHIAIKSA-N 409.490 3.548 30 1 HHEF CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1 45325153 CDKNLGVFCCYOEY-UHFFFAOYSA-N 411.443 3.913 30 1 HHEF CC1=C(/C=C/C(C)=C/CC[C@@H](C)C(=O)NCCS(=O)(=O)O)C(C)(C)CCC1=O 95099633 LONOKSQSOAOOTG-OEAFXBDWSA-N 411.564 3.615 30 1 HHEF biogenic,in-vitro COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 253995151 YDIQJONNFLVNGD-UEARKUOHSA-N 412.526 3.849 30 1 HHEF COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCC(=O)NO 653687081 KZKOVJDUPVXZEW-UHFFFAOYSA-N 400.410 3.576 30 1 HHEF COc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCC(=O)N2 587886699 VRIGUFCYFZLHAP-UHFFFAOYSA-N 417.292 3.597 30 1 HHEF CN1C(=O)C(F)(F)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587892103 KRXKRBOCJFUENV-UHFFFAOYSA-N 423.246 3.772 30 1 HHEF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnc2c(C#N)cnn12 587792513 ISTNJDFELXJYKO-OVWNDWIMSA-N 414.282 3.609 30 1 HHEF CS(=O)(=O)c1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc([N+](=O)[O-])c1Cl 586925747 IUGJFYHYIMNMDH-UHFFFAOYSA-N 411.226 3.720 30 1 HHEF C#CCOc1ccc(OC)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962716730 XJWNNICWMFNQCZ-IEBWSBKVSA-N 423.362 3.553 30 1 HHEF COC1=C/C(=C/Nn2c(C3CCCCC3)n[nH]c2=S)C=C(Br)C1=O 13124852 RSNAWJQFQRLPDP-MDZDMXLPSA-N 411.325 3.808 30 3 HHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 19727301 QMBGDWVVYSXZCH-OJVPQAAASA-N 401.459 3.995 30 1 HHEF CCOC(=O)[C@@H](C#N)[C@@H]1c2cc(-c3ccccc3)ccc2OC(=N)[C@@H]1C(=O)OCC 169719778 KGIXQRFBONXHSS-YSIASYRMSA-N 406.438 3.689 30 1 HHEF O=C(Cc1ccccc1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857606487 FHHYXNVHBSDHNP-OAQYLSRUSA-N 414.383 3.676 30 1 HHEF CCCCCCCC#Cc1ccccc1[C@@H](NC(=O)OC)C(C(=O)OC)C(=O)OC 8019493 TUTSNPUQCJOVLY-HXUWFJFHSA-N 417.502 3.758 30 1 HHEF C=CC[C@]1([C@H](C)[C@@H](OC(C)=O)c2cc(OC)c3c(c2)OCO3)C[C@@H](OC)C=CC1=O 105366174 RUBUGEIVVQMIEX-WOQUNZBASA-N 416.470 3.771 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3cccc(Cl)c3)[C@@H]2F)C1=O 53199413 SVXUKPMDYLXPHR-ZWKOTPCHSA-N 406.816 3.638 30 1 HHEF CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)C=CC1=O 2356712944 STIOSLNPZYMIHR-STSQHVNTSA-N 403.519 3.686 30 1 HHEF 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)CC[C@@H]1O 40895095 YYWAZFIYYLCNKD-SGOLCUKSSA-N 422.562 3.797 30 1 HHEF CC(C)(C)c1ccc(C#C[C@@H]2C=C[C@@H](O)[C@@H](COC(=O)NCc3ccccc3)O2)cc1 199721092 XACUZQIIDFFYNB-WXFUMESZSA-N 419.521 3.947 30 3 HHEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ncc(I)c-2n1 587917168 CMXJHUSRJBITCS-UHFFFAOYSA-N 409.614 3.576 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)[C@H]2CCOC2)s1 587897629 MUUIMVSRFLNXLH-XOBRGWDASA-N 424.349 3.835 30 1 HHEF COC(=O)C1=C(Nc2ccc3ncccc3c2)O/C(=C\c2c[nH]c3ncccc23)C1=O 1772577871 QUZLAFQJJLYMAY-WQRHYEAKSA-N 412.405 3.548 30 1 HHEF Cc1c(OCc2cccc(Br)c2)ccc2cc(C(=O)NO)c(=O)oc12 1857599234 IZYZKDASIBNUGC-UHFFFAOYSA-N 404.216 3.562 30 1 HHEF C=C1[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O[C@H]([C@@H]1O)[C@H]1C(=C)CC[C@H](C(C)C)[C@H]12 40379756 OXAMGTGKTQRVNG-TVTQHCJHSA-N 406.563 3.782 30 1 HHEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(O)cc1 82230991 UOPHIWXSSCEKEE-HKAUBZDHSA-N 413.470 3.797 30 1 HHEF CCNC(=O)c1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1O 96913617 HRNYGDFUVHKVQT-UHFFFAOYSA-N 409.877 3.773 30 1 HHEF C[C@H](Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@H]4C3)nc2)cc1)NC(=O)C1CC1 169706456 ZEAZTDRSUQOEKJ-QFWMQHCXSA-N 414.553 3.570 30 1 HHEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4C[C@]5(C)CN(C)C[C@](C)(C4)C5)[C@@H]3C[C@@H]12 504102489 PFQRJCHPMNQUKS-KRZUVPETSA-N 400.607 3.964 30 1 HHEF biogenic C=Cc1nc(O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886795 QEMKGWVMPOAGLS-UHFFFAOYSA-N 412.276 3.996 30 1 HHEF Cc1c(O)ccc2c1[C@]([C@H](C#N)c1ccc(F)cc1)(C(F)(F)F)N[C@H](C(=O)O)C2 963525481 MWEICLAIJSIJNM-ZRGWGRIASA-N 408.351 3.504 30 1 HHEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)[C@H]1c1cccnc1 8462764 UGNKZLOURSDESH-HOGKFDNTSA-N 421.541 3.852 30 3 HHEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@@H]2C 2356317260 AVCZZNYPXNMWHX-UGKAEFHHSA-N 414.454 3.705 30 1 HHEF CC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@@H]12 2356615321 FJGALZUGXOGTLF-ZAOLANORSA-N 402.531 3.772 30 1 HHEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@@]21C 33820912 NSZARVPLZQBVHT-KLRNGDHRSA-N 400.515 3.849 30 1 HHEF C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H]2O[C@@]23CC=CC(=O)[C@]13C)[C@@H]1C[C@@H]2O[C@@H]2C(=O)O1 40394385 MRXXTMYWFKEPBD-VLKSVDEVSA-N 420.505 3.596 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95898224 POAXSVANNSAIAV-VJBWXMMDSA-N 408.523 3.685 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95599273 KVLHDRLTOSZCLN-SMIHKQSGSA-N 402.469 3.595 30 1 HHEF O=Cc1c[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587890474 ITSYEZGJRWSUOQ-UHFFFAOYSA-N 414.086 3.607 30 1 HHEF O=C(O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894227 DUKOIBPBVXXQFU-VURMDHGXSA-N 406.240 3.941 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 587919187 INGJAYZKNGHPJU-UHFFFAOYSA-N 419.930 3.932 30 1 HHEF COc1ccc(CC(C)(C)NC[C@@H](O)[C@H]2CCCN2Cc2cccc(C#N)c2)cc1 28564995 ISFYKUAUIAMUIC-DNQXCXABSA-N 407.558 3.503 30 1 HHEF N#CCNC(=O)[C@H](CCc1cc(Cl)ccc1Cl)NC(=O)OCc1ccccc1 82065457 OOUOZVOJPQWKNK-SFHVURJKSA-N 420.296 3.861 30 1 HHEF O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95873240 WJFDCZYFUMBJQM-NXCFDTQHSA-N 420.597 3.780 30 1 HHEF Cc1cc(C#CC(=O)O)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878189 QLYIEUAIFNBNFA-UHFFFAOYSA-N 414.288 3.757 30 1 HHEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cn2nc(C)c([N+](=O)[O-])c2C)c1C 587902662 KRJAOBZQYHVJJG-UHFFFAOYSA-N 413.865 3.789 30 1 HHEF CN(C)/C=C/C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884657 PQAXCVWKZPGKSG-ACCUITESSA-N 415.320 3.962 30 1 HHEF Cc1ccc([C@]2([C@@H](F)C#N)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962637462 LZYXGTMUDFFUJR-SIXWZSSISA-N 408.351 3.598 30 1 HHEF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc3c(c2)COS3(=O)=O)cc1 13589004 CAQILMFFQSQDAN-UHFFFAOYSA-N 410.373 3.786 30 1 HHEF CC(C)=CC[C@@H](OC(=O)Cc1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740813 AOBAHURMDIJOEV-HXUWFJFHSA-N 406.434 3.914 30 1 HHEF CN(C)[C@H](Cc1c(Cl)cccc1Cl)N/C(=N/c1ccc(C#N)cc1)NC#N 19322035 CTXKRDCBIXHBQO-GOSISDBHSA-N 401.301 3.643 30 1 HHEF COc1cc(C(=O)/C=C/C=C/C=C/C(=O)O)c(O)c([C@H](C)CC/C=C/C(=O)O)c1 238751331 AHRYTOIRSZZUSM-FUSPZYBOSA-N 400.427 3.861 30 1 HHEF C=CCN1C(=O)N[C@H](O)[C@H](C2=Nc3ccccc3S[C@H](c3ccccc3)C2)C1=O 618016714 CIGMVHRLYPUOIT-SLFFLAALSA-N 407.495 3.669 30 1 HHEF COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCC(=O)NO 473159205 XASPRINVUUODIB-UHFFFAOYSA-N 402.838 3.700 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cnc1O 587881171 IHTBZUHMPRKLHY-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF C#CCOc1ccc(OC)cc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962716728 XJWNNICWMFNQCZ-HKUYNNGSSA-N 423.362 3.553 30 1 HHEF CCOC(=O)C1=C(C)N=C(SCc2cc(O)n[nH]2)[C@@H](C#N)[C@H]1c1cccs1 5433402 YIUBWUALTDAAHR-LRDDRELGSA-N 402.501 3.583 30 1 HHEF C=CCNC(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100764817 DWUAIAOAUXYSMK-IHRKKFBRSA-N 421.541 3.791 30 1 HHEF O=C(NO)[C@H](Cc1ccccc1)C(=O)NCCC(c1ccccc1)c1ccccc1 40585323 HQJXLCGSKKQXMP-HSZRJFAPSA-N 402.494 3.689 30 1 HHEF 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)N1N 102998319 ZUKZUVCEHJTXBB-OMJFPYHBSA-N 423.601 3.814 30 1 HHEF C#CCOc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)ccc1OC 962695931 DCKDFMSPGVNFAR-APWZRJJASA-N 423.362 3.553 30 1 HHEF Cc1cc(N2CCN(C)CC2)c2[nH]c(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 1772579814 MHCQMAWGLKEMRV-QGZVFWFLSA-N 409.925 3.738 30 1 HHEF COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1F 1911582945 OVAAGWFAUDJCKW-UHFFFAOYSA-N 418.472 3.853 30 1 HHEF C#CCN(C[C@@H](O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1 28134470 ZOBUXUWHEQSPQE-JOCHJYFZSA-N 401.510 3.736 30 1 HHEF C=C1CC[C@@H]([C@H](CCC=C(C)C)CO[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C=C(C)CC[C@H]12 136151613 YSKUIUKSUFDDDK-XNXWVKIKSA-N 420.590 3.743 30 1 HHEF CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1 95578301 OIEDCASQCHKJPE-LRARRHDQSA-N 414.509 3.825 30 1 HHEF CCOC(=O)c1[nH]c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587880501 OMSGETKQZZWNKQ-UHFFFAOYSA-N 407.297 3.825 30 1 HHEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccc([C@@H](C)O)cc1 1857582072 OLOHLPPQAQFIFI-LSDHHAIUSA-N 408.889 3.947 30 1 HHEF CCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2s1 137568846 BCGOFCWNLPZXPR-IPMKNSEASA-N 408.564 3.782 30 1 HHEF CSCC[C@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82194006 HJEZWOXBKSRYOY-IRXDYDNUSA-N 416.572 3.511 30 1 HHEF C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCC(=O)OCC)c4cc23)c1 473125567 QYUDBDKAQJSQRV-UHFFFAOYSA-N 416.437 3.606 30 1 HHEF CCOC(=O)[C@H]1C(=O)C=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1ccc2c(c1)OCO2 96932543 YZYUKQMSZXTULS-LAUBAEHRSA-N 409.394 3.643 30 1 HHEF N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cn3)c2)cc1 473168177 KVRIEJIGBVKXQD-UHFFFAOYSA-N 412.858 3.660 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)sc1nncn12 587898027 BECYNTBWWFIGQB-UHFFFAOYSA-N 415.305 3.961 30 1 HHEF O=C1/C(=C\c2ccccc2)S/C(=N\c2ccccc2)N1C[C@H](O)CN1CCCC1 169307384 IIQQBPAJTXDQMB-FTDRTQEQSA-N 407.539 3.747 30 1 HHEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C1 2356335809 DBECRELNMQGQOD-PXFGZLCVSA-N 420.590 3.577 30 1 HHEF CC(C)[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)CCc1ccccc1 58537896 MRMCDOJCJDRNSO-HKBOAZHASA-N 415.555 3.708 30 1 HHEF CO[C@H]1[C@H]2c3cc4c(cc3C[C@@](C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 102962144 KHDMSASMKBVHGF-DMTNHVFBSA-N 424.456 3.951 30 1 HHEF CN1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 73294123 GDNJNIUFRZTATA-HHHXNRCGSA-N 420.468 3.750 30 1 HHEF CCN1CC[C@@H](CNc2cc(C)nc(/N=C(/N)Nc3cc(Cl)cc(Cl)c3)n2)C1 31719632 ZKAVBKHUFPXFIP-ZDUSSCGKSA-N 422.364 3.904 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95875452 SROZJOHGSPQOCT-JIMJEQGWSA-N 403.570 3.658 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NC(=O)CCC2 587884029 BOKOIXXUHQCNPA-UHFFFAOYSA-N 401.293 3.979 30 1 HHEF C[C@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173382 ZIVSUGPLYVEMSD-GOSISDBHSA-N 400.207 3.964 30 1 HHEF Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N 584905430 PXLJMGCNGCDJTO-CMPLNLGQSA-N 407.783 3.547 30 1 HHEF in-vitro COC(C)(C)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1 1857594044 GDXMDKRKEIKPLW-LBPRGKRZSA-N 423.344 3.533 30 1 HHEF C[C@](O)(COc1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857615500 RUKCEIAPPPAQNE-KRWDZBQOSA-N 400.303 3.624 30 1 HHEF COc1cccc(CO[C@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2)c1 28956707 DYFABUWRBAMROY-HXUWFJFHSA-N 400.475 3.675 30 1 HHEF COc1ccc(CON=C2c3cccc(OC)c3C(=O)c3c(OC)cccc32)cc1O 58603575 GGHPGOUNJDAPRL-UHFFFAOYSA-N 419.433 3.932 30 1 HHEF COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(N)=O 68247336 OFYAWCBWRHXDLF-OAQYLSRUSA-N 403.486 3.542 30 1 HHEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 103866057 LNZYJKPUCDMEIG-LBMWUGKUSA-N 413.470 3.861 30 1 HHEF COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCC(=O)NO 473155285 RGSWFKLRZYAYCJ-UHFFFAOYSA-N 423.256 3.963 30 1 HHEF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587118667 TVBPMJHXWKIYQA-UHFFFAOYSA-N 418.257 3.934 30 1 HHEF C[C@H]1Oc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(F)cc2NC1=O 587895423 GCFLGNNWNNOTNF-LLVKDONJSA-N 421.255 3.562 30 1 HHEF O=C1/C(=C/Nc2ccc([N+](=O)[O-])cc2)[C@]2(NCCc3ccc(O)cc32)c2ccccc21 963343417 VRXXMXHDJPVCOH-YMSBRDKKSA-N 413.433 3.882 30 1 HHEF C=C1C[C@H](O)[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=C[C@@H](O)[C@@H]1OC(=O)C=C1C 2356537462 TWNFADMNOYVISL-UWWOBHONSA-N 418.574 3.688 30 1 HHEF C[C@]1(OC(=O)c2cccs2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O 8860704 ZEYZHIBLRMMCTO-QFIPXVFZSA-N 403.415 3.569 30 3 HHEF C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCc3ccc(CO)cc3)C2)cc1 13634569 UADJZERYAAIURI-VWNXMTODSA-N 404.462 3.820 30 3 HHEF O=[N+]([O-])c1cccc(S(=O)(=O)O[C@H](CNCc2ccccc2)c2ccccc2)c1 73366696 LDDXCYOQZDXBGQ-OAQYLSRUSA-N 412.467 3.831 30 1 HHEF O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(F)cc3)n2)cc1 84668899 SVKINEONKAQBMY-ULJHMMPZSA-N 423.433 3.965 30 1 HHEF Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c(C)c1 299855920 BZMNGTZCKPLIIA-LOSJGSFVSA-N 403.478 3.539 30 1 HHEF COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O 473145920 BVESTXUXRWWICT-XKZIYDEJSA-N 406.433 3.933 30 1 HHEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(I)cc3)c(C#N)c2c1 587651001 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GJCMGZSMBKREQH-PXDATVDWSA-N 403.526 3.511 30 1 HHEF COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1C#N 13759867 UMDZTWFRNJDGSH-UHFFFAOYSA-N 409.284 3.804 30 1 HHEF CN1CC[C@H](O/N=C2/CC[C@@]3(C)[C@H](C2)C(=O)C[C@H]2[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]23)C1 40875292 XLOFAURHXPBTLH-SWQLRGCUSA-N 400.563 3.854 30 1 HHEF CC(C)=C1C[C@](CO)(COC(=O)c2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O 42892021 PGBOLFMQGRFIRL-VWLOTQADSA-N 404.462 3.566 30 1 HHEF Cc1cc(N[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 64503544 JRCRHFRIUYCJFC-HXUWFJFHSA-N 405.489 3.870 30 1 HHEF C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)C=C)cc23)c1 118496268 LLMGJBSMLIPQLV-KRWDZBQOSA-N 400.438 3.647 30 1 HHEF COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)cc1 169298746 GNPHQWCAOLGWLI-UWHLTILDSA-N 424.570 3.695 30 1 HHEF CCCCN1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 205939433 BHXRYWXBRTUUAF-FNEQHPHYSA-N 419.569 3.732 30 1 HHEF COc1c(C)c(C(=O)/C=C/C=C/C=C/C(=O)O)c(O)c(CCCCCC(=O)O)c1O 238784227 ISAYBHHVGJSMLO-OVPOIMDFSA-N 418.442 3.538 30 1 HHEF COc1ccccc1C#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 1857588436 NGCUDNZYWWTNJE-CVKSISIWSA-N 403.511 3.734 30 1 HHEF COc1ccc2c(c1)C/C(=C\c1cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]1)C2=O 1857630943 LYQBXDFWDSXSAA-OVCLIPMQSA-N 406.438 3.934 30 1 HHEF COc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1F 1857647276 HHZPDGQPQJDQLT-UHFFFAOYSA-N 420.400 3.749 30 1 HHEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2ccccc12 10450233 QDPNRPVDVAUKDG-CQSZACIVSA-N 418.902 3.578 30 1 HHEF N#Cc1cc2c(cc1C(=O)N1CCOCC1)OC(c1ccccc1)(c1ccccc1)O2 29054560 OIAQJMNFQCVIEJ-UHFFFAOYSA-N 412.445 3.703 30 1 HHEF CNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@]13CC[C@H]([C@H](N)[C@H]1C#CC2)C(C)(C)O3 85543158 VVYKSURRNSOQLI-WRWUNNQCSA-N 422.613 3.921 30 1 HHEF biogenic,in-vitro CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2/C1=[N+](/C)[O-] 100072964 DQONEIMWVVMFBU-SOYKGTTHSA-N 414.461 3.968 30 1 HHEF CN1C(=O)/C(=C/C#CCNC(=O)Cc2ccc(Cl)cc2Cl)Nc2ccccc21 587876874 POAGNHUIEPSJSX-WSVATBPTSA-N 414.292 3.628 30 1 HHEF CCOc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587877351 GKXVRICYNMPXKA-UHFFFAOYSA-N 417.292 3.983 30 1 HHEF COC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893218 NUXIEHADVUMYQB-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF C#CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)ccc1OC 962695932 DCKDFMSPGVNFAR-LPHOPBHVSA-N 423.362 3.553 30 1 HHEF COc1cc(OC)cc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCCO)c1 36388783 LMYDCEFALUUPRI-UHFFFAOYSA-N 424.449 3.618 30 3 HHEF CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCCCN)C(=O)O 66113600 GSFGZJUVTVKYOH-LJQANCHMSA-N 413.603 3.502 30 1 HHEF COc1cc(/N=C(\O)[C@@H](C)N2Cc3ccc(NCC(C)C)nc3C2=O)cc(OC)c1 82083431 LVVGCCZDGFSNID-CQSZACIVSA-N 412.490 3.799 30 1 HHEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1cccc(Cl)c1 95574034 UWLPVGXEBPWEEJ-SFHVURJKSA-N 423.778 3.517 30 1 HHEF COc1ccccc1CNc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 113411879 WFINDRNFSCDGHT-GOSISDBHSA-N 414.509 3.564 30 1 HHEF CC[C@H]1C(=O)OC[C@H]1Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C 169339281 RPKXKFQUNFTUHL-MVYOCHOMSA-O 418.517 3.600 30 1 HHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C1=O 587038906 NSHGGLCBIRNFSI-NSHDSACASA-N 405.785 3.907 30 1 HHEF C=CCN(C)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(C)CC=C)ccc1-2 653742696 VEJOTANFFDRSJU-UHFFFAOYSA-N 406.526 3.891 30 1 HHEF CC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@@H]12 2356615319 FJGALZUGXOGTLF-HEOVYPFWSA-N 402.531 3.772 30 1 HHEF N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc2ccccc2c1 82064525 RHDIKXJBLYDXQP-NRFANRHFSA-N 403.507 3.511 30 1 HHEF COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC(=O)[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(C)=O 238760219 MNUGEZRGCSJVEH-XZCBWCRCSA-N 406.519 3.762 30 1 HHEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@H](CO)N3)cc1 95666786 HRBBGOIDWGNITJ-TUSQITKMSA-N 416.521 3.571 30 1 HHEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2c(C(=O)O)cccc12 587638860 WTJMXINRCMEBSL-SFHVURJKSA-N 414.502 3.743 30 1 HHEF C=C(C)CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 169723478 ZINFMMQWSAKOGY-MJGOQNOKSA-N 400.431 3.726 30 1 HHEF N#C[C@@H](C(=O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1 37865951 FZFBUFYBEWKQPQ-SFHVURJKSA-N 420.513 3.948 30 1 HHEF Cc1cccc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N(CCC#N)CCC#N)c1 82145599 YGYPMLOSBWHCGU-UHFFFAOYSA-N 416.529 3.958 30 1 HHEF CCCCO[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 253639449 YPKNDYAOGGRNSZ-AODWBTQASA-N 418.574 3.606 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 587882646 ITWDCEHJGCHIGX-UHFFFAOYSA-N 408.197 3.520 30 1 HHEF COc1ccc(Cl)cc1C#Cc1c(C)nn(S(=O)(=O)c2ccccc2)c1C 587919896 ZVPTZDWUFQSEGD-UHFFFAOYSA-N 400.887 3.799 30 1 HHEF N#Cc1ccc2nnc(C(=O)N3CCC(c4ccc(F)cc4C(F)(F)F)CC3)n2c1 1772629521 XEPOCPGPNGGIJI-UHFFFAOYSA-N 417.366 3.779 30 1 HHEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(OCC3CC3)c2)cc1)NO 59280338 VGWYGPDLMMAFNR-ZQUUHJABSA-N 418.493 3.813 30 1 HHEF COc1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)Cc4ccccc4)[C@H]3CO)cc2)c1 95571363 DMVFOJPWTDQZAN-RMTZWNOUSA-N 412.489 3.784 30 1 HHEF COC[C@H](O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1 146939991 BDBDLANNRKYVKT-GOSISDBHSA-N 408.502 3.677 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCCC1 95897749 KBMWNKSGFSREQB-UBFVSLLYSA-N 416.496 3.985 30 1 HHEF C=C1O[C@H]2C3=C(C)C(=O)O[C@@]3(OCC)C[C@H]3CC[C@H](OC(=O)/C(C)=C\C)[C@H]1[C@]32C 95909477 SITHPLIOHNNOPS-IVQQYWNPSA-N 402.487 3.819 30 1 HHEF biogenic,in-vitro Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 586940918 KICAPSXDWUJBJP-VOTSOKGWSA-N 420.416 3.852 30 1 HHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(N)C(=O)c1ccccc12 587702013 CQDYHZXFQOVKJK-ZRNGKTOUSA-N 421.697 3.971 30 1 HHEF CCOC(=O)C(=O)C[C@@]1(c2ccc(C#N)cc2)c2cc(OC)ccc2CCN1C(C)C 962094071 RINXCCXUDRUPLA-RUZDIDTESA-N 420.509 3.599 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Nc1nc3ccccc3[nH]1)=C\CC[C@@]1(C)O[C@@H]21 1772612347 IBOPSHAOGJJSTH-DISOVVQHSA-N 423.469 3.867 30 1 HHEF N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O 1857773776 SYRPCILAFRTKIV-UHFFFAOYSA-N 408.776 3.895 30 1 HHEF NCCCCCNCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O 101644575 JWQZXHVSWPDOST-UHFFFAOYSA-N 415.537 3.954 30 1 HHEF CC(C)SC[C@](O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 28015933 ZKNUAUHSDFOWGW-ZDUSSCGKSA-N 400.344 3.951 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1 27645791 SLHKIXGZXNYDJB-JKHABCDFSA-N 408.450 3.877 30 1 HHEF N#C[C@H](c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1 26819997 RNAXOONKFLLUCP-RUZDIDTESA-N 408.505 3.922 30 1 HHEF Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1 26494564 QOOAWHXXULEAFC-RBUKOAKNSA-N 403.569 3.586 30 1 HHEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCc1ccccc1 35271255 REGWGKFAHRVODY-QHCPKHFHSA-N 418.493 3.892 30 1 HHEF CCOC(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877928 VOSIEEDAMJXEHO-UHFFFAOYSA-N 419.308 3.771 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)c(OC)c1 587877980 WUXSUKIMIOAIGR-UHFFFAOYSA-N 406.265 3.534 30 1 HHEF CC[C@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)[C@]12O[C@H]1[C@](O)(C(C)C)NC2=O 13368382 XZVKIKHZFWAUBT-LAQSPQTQSA-N 401.547 3.855 30 1 HHEF C[C@@](O)(COc1ccc(F)c(F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857615501 RUKCEIAPPPAQNE-QGZVFWFLSA-N 400.303 3.624 30 1 HHEF COc1ccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)cc1 1857645202 VRKXXLKBRJDPJT-UHFFFAOYSA-N 402.410 3.610 30 1 HHEF CC(=O)OC(C)(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]21 2356396770 VWYLGNWNHGWSTB-AZOXNYARSA-N 420.546 3.957 30 1 HHEF Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 28979330 OXTQTRNMDRGLGO-RBBKRZOGSA-N 419.481 3.526 30 1 HHEF Cc1noc(C)c1C(=O)NC1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72102898 MBPZDGDWUVJCQK-QHCPKHFHSA-N 415.497 3.542 30 1 HHEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(O)cc1 82230990 UOPHIWXSSCEKEE-TYXHBMPASA-N 413.470 3.797 30 1 HHEF COC(=O)c1noc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885598 PXOPNWDECTTYBH-UHFFFAOYSA-N 417.248 3.632 30 1 HHEF CCS(=O)(=O)c1cccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)c1 586921582 FBFPNKNBGOLLFD-UHFFFAOYSA-N 404.289 3.581 30 1 HHEF N#Cc1ccc2ccc(Oc3ccc(F)cc3OCCn3ccc(O)nc3=O)cc2c1 1772644175 ZPHDCAUTJFTFSV-UHFFFAOYSA-N 417.396 3.984 30 1 HHEF CCOC(=O)C1=C(C(F)(F)F)N=C(C)[C@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 169715311 XVHPECQVFTXNHB-CVEARBPZSA-N 407.388 3.688 30 1 HHEF O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 49052385 WQIGNJDEMJBAFL-LZWSPWQCSA-N 424.434 3.997 30 1 HHEF in-vivo CC(C)C[C@H](NC(=O)OCc1cccc(OCc2ccccc2)c1)C(=O)NCC#N 82065141 HQULOUMSYJHABT-NRFANRHFSA-N 409.486 3.546 30 1 HHEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1NC(=O)NC1CCC1 143619576 KGVFHMBRDIMYMQ-UHFFFAOYSA-N 417.513 3.956 30 1 HHEF CC(C)N1C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C#N)cccc2C1=O 95872314 LGUODHSANWGLKM-MAUKXSAKSA-N 401.507 3.673 30 1 HHEF CC(=O)Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893404 RQVACTACKQLVCY-UHFFFAOYSA-N 411.235 3.940 30 1 HHEF CCOc1ccc(C(=O)OC)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878612 MJXOUYLSKMEHFS-UHFFFAOYSA-N 420.292 3.889 30 1 HHEF COc1ccc(S(=O)(=O)[C@@](C)(CCCCc2ccccc2)CC(=O)NO)cc1 13782896 ZTJKUSGWPHJXES-NRFANRHFSA-N 405.516 3.536 30 1 HHEF COCOCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21 14977901 IZXKZDIOOZXGPH-UHFFFAOYSA-N 421.288 3.627 30 1 HHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)nc2)no1)NO 28701825 AOCHFPDXQQYKDT-CQSZACIVSA-N 402.451 3.560 30 1 HHEF CO[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 33902488 FXLBANRZZCQZSC-DDVRHSHMSA-N 404.503 3.697 30 1 HHEF biogenic,in-vitro Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@H](CC2(C)C)[C@@]2(C)CCC[C@@]3(C)[C@H]2O)cc1 254224107 NMSDNZCGHSBWGX-HVIIYFMCSA-N 404.576 3.863 30 1 HHEF NC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCOCC1 587883268 DGNSUPXPQKIMQO-UHFFFAOYSA-N 417.336 3.668 30 1 HHEF CC(C)c1nnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12 587891268 VZUHLPJVTIXTCE-UHFFFAOYSA-N 401.297 3.870 30 1 HHEF COC(=O)c1ccc2nc(Br)c(C#Cc3cc(Cl)ccc3OC)n2c1 587912390 NUBSTHYFKAALQR-UHFFFAOYSA-N 419.662 3.945 30 1 HHEF COc1ccc([C@]2(CCC#N)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962677296 ZPWRORACJDULPI-RPBOFIJWSA-N 415.493 3.889 30 1 HHEF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C#N)[C@@H]23 1772637186 CLIIGOFGFBCSAD-HIUFNZKISA-N 401.576 3.612 30 1 HHEF O=C1C(O)=C(N2CCN(c3cccc(Cl)c3Cl)CC2)C(=O)c2ccccc21 1857617264 NZGZDODHKDOVOY-UHFFFAOYSA-N 403.265 3.964 30 1 HHEF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCC#N)cc1 4043465 AMWJFYIKQPLKOB-AZUAARDMSA-N 414.868 3.667 30 1 HHEF CC(=O)N(C)c1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26161767 KXSYUTQQZZHOCW-PUAOIOHZSA-N 411.461 3.645 30 1 HHEF CCCCOCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N 40867265 SHHGIDGANXEHNK-UHFFFAOYSA-N 421.501 3.926 30 1 HHEF Cn1c(/C=C/C(=O)c2ccc(O)cc2O)cc(Br)c1Br 96910048 BNLGNCCZUXDGCR-GORDUTHDSA-N 401.054 3.857 30 1 HHEF CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1cccc(C(C)=O)c1 96910660 PKRDGVYCWMMGOT-ALUZUPNRSA-N 424.478 3.977 30 1 HHEF CN1C(=O)C(C)(C)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888366 LPCBUJIAAMURCQ-UHFFFAOYSA-N 415.320 3.958 30 1 HHEF Cc1ccc(-n2c(O)c(/C=N/N3CCCC[C@@H]3c3cccnc3)c(=O)[nH]c2=S)cc1 169693149 JEORBWBYGUJOEK-ANRKENSESA-N 421.526 3.865 30 1 HHEF CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2 169997216 UDLTUJYBFNCMJX-GOSISDBHSA-N 407.546 3.569 30 1 HHEF Cc1c(I)cnn1[C@@H](C)c1nc2cc(C#N)cc(Cl)c2[nH]1 587181904 HOIUYVVMTCREOX-QMMMGPOBSA-N 411.634 3.807 30 1 HHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)c(OC)c2)[C@H](C(C)C)[C@@H](O)[C@@H]1O 2356530167 GIUHUAOZQGRYRC-FNAHDJPLSA-N 404.503 3.607 30 1 HHEF CCCCCCCCCCCCC[C@H](O)CCC[C@@H](O)CC(=O)OC(CO)CO 2356659857 VYIOOFWPGOEUIJ-LEWJYISDSA-N 418.615 3.866 30 1 HHEF CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 27316545 ORFNBDAQQVIIPT-SFTDATJTSA-N 410.514 3.644 30 1 HHEF CNC(=O)N1CC=C(c2[nH]c3ncc(F)c(-c4cc(F)ccc4OC)c3c2C#N)CC1 226053377 SGXOPGIWGKXVNN-UHFFFAOYSA-N 423.423 3.817 30 1 HHEF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(C#N)nc3)c2cn1)c1ccc(F)cc1 261147396 ODEXXQUTJWVWBK-GFCCVEGCSA-N 401.405 3.913 30 1 HHEF Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N 653842866 SQALNDKGODGXJT-WCBMZHEXSA-N 413.812 3.609 30 1 HHEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)cc1[N+](=O)[O-] 587877301 CUMILDMBYUPXAH-UHFFFAOYSA-N 412.660 3.848 30 1 HHEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(CCCO)CC3)c2O)c1 1857631017 KHVCBNNUYKXMED-UHFFFAOYSA-N 422.569 3.722 30 1 HHEF CC(C)CCN([C@@H](C(=O)NO)C(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1 73387835 TXFWBKCCZLIBMU-IBGZPJMESA-N 406.548 3.797 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(F)c1F 220156823 QWYMDAUAQMDTMT-UHFFFAOYSA-N 405.357 3.964 30 1 HHEF N#CCCN(CCC#N)C(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1F 82151354 AKIJFWMSAOJIFO-UHFFFAOYSA-N 406.465 3.907 30 1 HHEF C#Cc1ccc2c(c1)c(C(=O)N(C)Cc1ccccc1)cc1c(C(=O)OCC)ncn12 653833227 KMMQMCBGHSVSRW-UHFFFAOYSA-N 411.461 3.918 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccc(C(=O)O)nc12 587888681 MDWPSRNOEYIYBM-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CN(C)/C=C\C(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882446 AHTKNCLVJWEBJF-BENRWUELSA-N 415.320 3.962 30 1 HHEF N#Cc1c(Br)ccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888891 CSRCWGNLWWNECM-UHFFFAOYSA-N 423.097 3.733 30 1 HHEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 169352061 HZCDCDUVTDZUPK-MKICQXMISA-N 410.430 3.931 30 1 HHEF CCCCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@H](O)[C@H](C)C[C@H](O)[C@H]2[C@]1(C)C(=O)/C=C\O 100088106 QURROFPXYUFYAZ-GFHGMWMXSA-N 408.535 3.629 30 1 HHEF in-vitro C/C(O)=N/c1nc2ccnc(-c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)n2n1 28242455 BQGRRFCUGPPGHM-UHFFFAOYSA-N 422.470 3.508 30 1 HHEF CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C#N)c1 2356535819 KFWUMUIZJNXREJ-FIXSFTCYSA-N 417.557 3.522 30 1 HHEF CCNC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCC)[C@H]1C#Cc1ccccc1 169715369 WFORCKAQJIPQII-VXKWHMMOSA-N 414.505 3.856 30 1 HHEF Cc1cccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)n2CC(=O)N=C(N)N)c1 29040034 GYZACKXLRAHCCI-UHFFFAOYSA-N 400.404 3.949 30 1 HHEF O=C(/C=C/c1ccc(/C(=C\c2ccc(OCC3CC3)cc2)C(=O)NC2CC2)cc1)NO 59281802 ULUFTLHWTRGAQQ-GREVIXSFSA-N 418.493 3.813 30 1 HHEF C/C(=C\[C@@H](O)[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 238768565 HDGOYEAHQQCXLC-MDSVNQCQSA-N 400.559 3.713 30 1 HHEF CC(C)(C)OC(=O)NCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCC=O 587622376 AHUGDXWVWNMDNR-UHFFFAOYSA-N 421.295 3.963 30 1 HHEF CCOc1cc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587877921 LIKKAGAMTDCKLR-UHFFFAOYSA-N 406.265 3.621 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@@H]1C[C@H]1C(=O)O 587879245 NBVUCWAJSSQQJS-ZWKOTPCHSA-N 402.277 3.892 30 1 HHEF Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(-c2ccccc2)n1 587881615 SWAVAGSONXXKLR-UHFFFAOYSA-N 411.292 3.743 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(-c2cc[nH]n2)c1 587882956 PFMVFZPNIICDKR-UHFFFAOYSA-N 400.265 3.800 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(C)cc2)nn1C 103173211 FIKYOVUFAVDSKA-NJNXFGOHSA-N 407.470 3.806 30 1 HHEF COC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1 29133099 RHWQBDCMIUUGLN-UHFFFAOYSA-N 408.457 3.826 30 1 HHEF N#Cc1c(O)nc(SCc2ccc([N+](=O)[O-])cc2)nc1-c1cccc([N+](=O)[O-])c1 49036674 FIGLDDCNCCAMJG-UHFFFAOYSA-N 409.383 3.830 30 1 HHEF COc1cc(F)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 220136489 WWUOKPRLGFRICJ-UHFFFAOYSA-N 417.393 3.833 30 1 HHEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1Cl 95574643 BDKMHODWKLOBII-GOSISDBHSA-N 423.778 3.517 30 1 HHEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(OC)c1C 587876793 NKILJIOMINKGMB-UHFFFAOYSA-N 420.292 3.807 30 1 HHEF C=CC(C)(C)C[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588835 RRSFWHRTCCIBPE-GOSISDBHSA-N 410.909 3.741 30 1 HHEF C=C1[C@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O[C@H]([C@@H]1O)[C@H]1C(=C)CC[C@H](C(C)C)[C@H]12 199914925 OXAMGTGKTQRVNG-GZIMIAIKSA-N 406.563 3.782 30 1 HHEF CCOC(=O)[C@]1([C@@H](C#N)c2ccc(Cl)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422379 PIAVMJXSOUWFKC-JLHGSKIFSA-N 411.841 3.705 30 1 HHEF Cc1nc2c(Cl)nccn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890459 HSUKLTUFYOLAIY-UHFFFAOYSA-N 407.688 3.708 30 1 HHEF COc1ccc2c(c1)[C@@](C)(c1cc(B3OC(C)(C)C(C)(C)O3)ccn1)N(C(C)C)CC2 962094029 RBPRJCUGJKFGDL-VWLOTQADSA-N 422.378 3.919 30 1 HHEF CC1=CC(=O)[C@H]([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 963141798 KSFZPWYRAWPDFJ-TUXXCZFBSA-N 406.504 3.530 30 1 HHEF C=C1CC[C@H]2[C@](COC(C)=O)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CCOC1=O 2356379475 WAOFSTKMJKTVNJ-NNLJWKLDSA-N 404.503 3.745 30 1 HHEF COc1ccc(N2Cc3cccc(C#N)c3C2=O)cc1OCCN1CCC(C)CC1 28819760 QOLIQXGECDTQSG-UHFFFAOYSA-N 405.498 3.838 30 1 HHEF COc1cc2sc(/C(O)=N/c3nn[nH]n3)c(OCc3ccccc3)c2cc1OC 28093107 CIXJEDSZHYLQPK-UHFFFAOYSA-N 411.443 3.647 30 1 HHEF C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)C(F)(F)F)=NN1 43587439 WIZXBMIZEHQUOC-LBPRGKRZSA-N 414.256 3.821 30 1 HHEF COC(=O)c1ccc(F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894197 CZPXEYBSUJJOAM-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1cccc(O)c1 82231070 QSMLDVGDBLTLRF-TYXHBMPASA-N 413.470 3.797 30 1 HHEF CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3cc(F)c(C#N)cc3F)ccc2F)N=C1N 114109318 QKDQGCFCVYWBCV-OAQYLSRUSA-N 415.419 3.747 30 1 HHEF COc1ccc2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCC2=O 587888210 JPFZHOYLFXCCEI-UHFFFAOYSA-N 402.277 3.841 30 1 HHEF Cc1ccc(NC(=O)CSC(=S)N/N=C/c2cccc(Br)n2)cc1 1857632935 MIBRYXVHMDYXME-GIJQJNRQSA-N 423.361 3.733 30 1 HHEF Cc1ccc(NC(=O)C[C@@H]2SC(N/N=C3\CCCc4ccccc43)=NC2=O)cc1 5600480 QXFANYYCBMPJDC-YSRPOPIVSA-N 406.511 3.652 30 3 HHEF COC1=CC(=O)/C(=C2\C[C@@H](c3ccc(OC)cc3)N(C(=O)c3ccccc3)N2)C=C1 104001667 LTQUPDNCEOXPCO-URWVEQFTSA-N 402.450 3.710 30 3 HHEF CN1C(C(=O)c2ccccc2)=C(c2ccc3c(c2)OCO3)c2ccccc2S1(=O)=O 45385488 VCABABHGQBKNHY-UHFFFAOYSA-N 419.458 3.692 30 1 HHEF CN(/N=C/c1ccccc1)C(=N)NCCCC#Cc1cccc(CN2CCCC2)c1 45210662 YGDHXJLNFWKGQM-VFCFBJKWSA-N 401.558 3.904 30 1 HHEF CN1C(=O)/C(=C\C#CCNC(=O)Cc2ccc(Cl)cc2Cl)Nc2ccccc21 587876870 POAGNHUIEPSJSX-CNHKJKLMSA-N 414.292 3.628 30 1 HHEF CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(SC)n1 587895114 AYGHEUZLUFANDW-UHFFFAOYSA-N 412.367 3.938 30 1 HHEF N#Cc1cc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2cc1C#N 587004598 XQXMNFATRUAGDX-JTQLQIEISA-N 407.227 3.704 30 1 HHEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc([C@]2(O)C=CC(=O)CC2)c1O 2356563570 JKXALCZFBIKVEQ-KWPSSTMQSA-N 411.498 3.657 30 1 HHEF Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1 45324069 OLYSPLGWDSKWNE-YWZLYKJASA-N 415.896 3.648 30 1 HHEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@@H](CO)N3)cc1 95877765 SGNMYYGBCXDMJV-YMVVMYQSSA-N 416.521 3.571 30 1 HHEF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587648972 FMZWVFFVLOZDIK-UHFFFAOYSA-N 405.291 3.895 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21 118922749 YDIQJONNFLVNGD-PURNWZBYSA-N 412.526 3.849 30 1 HHEF CCNC(=O)c1cc2c(-c3cc(OCC#N)c(Cl)cc3Cl)nc(N)nc2s1 37246104 QUZZWYGVVPGASL-UHFFFAOYSA-N 422.297 3.899 30 1 HHEF N#Cc1ccc(NC(=O)[C@]2(C(F)(F)F)CC(C(F)(F)F)=NN2)cc1C(F)(F)F 44138069 RIPQBOVMWRVULC-NSHDSACASA-N 418.219 3.728 30 1 HHEF Cc1cc(C)c(S(=O)(=O)N/N=C2/c3ccccc3[C@H]3Cc4csc[n+]4[C@@H]23)c(C)c1 95567010 RVBKQJOBWWOAJZ-DVWZNUHOSA-N 424.571 3.538 30 1 HHEF Cc1c(N2C(=O)N(C)[C@](C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1C(F)(F)F 95572818 CPLRYMDYZRBOAA-LJQANCHMSA-N 403.360 3.905 30 1 HHEF COc1ccc(/C=C/C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880160 SJDCURRODCPICZ-WEVVVXLNSA-N 418.276 3.810 30 1 HHEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422382 PIAVMJXSOUWFKC-YVHKJVDXSA-N 411.841 3.705 30 1 HHEF CN1CCN(CCCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1 1857775339 LUNYJFWBAJQUHT-DYTRJAOYSA-N 406.526 3.752 30 1 HHEF C=C(C)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)c(=O)oc2cc(OC)c(OC)cc24)O1 899904 CWZIPBGXMLRVIC-HNNXBMFYSA-N 406.390 3.949 30 1 HHEF biogenic CC(=O)Nc1cc(OCC(C)C)ccc1Oc1ncc(C#C[C@@H](C)NC(C)=O)s1 28821899 YDORTMOKIVVOGL-CQSZACIVSA-N 415.515 3.805 30 1 HHEF CCOC(=O)[C@@]1(O)C[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)O1 49808468 XMKZYRQJHAXBPO-JLTOFOAXSA-N 423.303 3.848 30 1 HHEF CCNCCNc1cc(-c2ccc([S@](C)=O)cc2)c(C#N)c2nc3ccccc3n12 1772651228 YVTQNEUYVHFOHJ-PMERELPUSA-N 417.538 3.785 30 1 HHEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@]3(C)O[C@](C)(O)[C@H](C(=O)OC)[C@H]3C2=CO1 2356657137 VYXBNIDRQOAAHX-XIIYNTODSA-N 414.498 3.745 30 1 HHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(COC(C)=O)C(=O)O[C@@H]([C@H]3OC(C)=O)[C@@H]21 2356740397 FLYJBVJNSUAQLC-QQMFHFMJSA-N 416.514 3.576 30 1 HHEF CCCCCCCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21 34633883 XQYPCBFTCNPPEN-UHFFFAOYSA-N 413.478 3.924 30 1 HHEF N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4ccccc34)CC2)nc1 40975889 PZHMWEYKHTVOIV-UHFFFAOYSA-N 424.483 3.953 30 1 HHEF OC[C@H]1Nc2ccc(C#Cc3ccccc3)cc2[C@@H]2[C@H]1CCN2Cc1nccs1 95878827 WNJFORFFFSSMHA-KWOQKUFVSA-N 401.535 3.893 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1N1CCOCC1 587902849 BXLFEQMJGNZHTF-UHFFFAOYSA-N 407.695 3.743 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1I)O2 587386255 IXJXBHGBDMXSIG-SFHVURJKSA-N 418.234 3.956 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)nc2ccccc12 587887935 FUFZUTYADMPPOA-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF Cn1cc(-c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2N)cn1 587881253 RJSHPXOXLJJQDF-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF CCOc1ccc(CNc2nc(C#C[C@](C)(O)CC)nc3c2ncn3C(C)C)cc1 13806684 XGZWUVVMEGGQHD-HSZRJFAPSA-N 407.518 3.931 30 1 HHEF COC(=O)N[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 169302517 GYQXAYGRAMEJBO-PAFDXDHHSA-N 415.530 3.929 30 1 HHEF CC=CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O 2356652265 VDWRDDZQVFDHGJ-CJAYBFIESA-N 413.558 3.968 30 1 HHEF COC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574248 WHZFLHKJWKVLLG-XUZZJYLKSA-N 415.401 3.684 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(C(=O)O)c[nH]c12 587889478 XLUJNGWOZAPRAC-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF Nc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)[nH]n1 587897546 ITYBZLOAGUQFDY-UHFFFAOYSA-N 405.310 3.738 30 1 HHEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cn2)N1 962690473 ANTNVBQBDVXMLA-UONOGXRCSA-N 408.273 3.947 30 1 HHEF O=C(/C=C/c1ccc(CCNC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1)NO 1772616005 LLFKETNCAMHDIE-VMPITWQZSA-N 412.795 3.850 30 1 HHEF O=C(O)[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 13862402 HCOFTHTVAIHKKV-JOCHJYFZSA-N 421.474 3.652 30 1 HHEF CC(=N)[C@@H](C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 18031372 XDPQTYVCFPMOCV-OAHLLOKOSA-N 414.874 3.532 30 1 HHEF CCCCC#C[C@@H]1C=C[C@@H](Oc2ccc(C(=O)OC)cc2)[C@H](COC(=O)OCC)O1 7991957 SSNMLAQMLRWUHU-NRSPTQNISA-N 416.470 3.911 30 1 HHEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95668308 KMTCVIQCKHHAAO-VJBWXMMDSA-N 408.523 3.685 30 1 HHEF C/C(=C\[C@H](O)[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 141030586 HDGOYEAHQQCXLC-GATXNSIXSA-N 400.559 3.713 30 1 HHEF COCc1nnc(-c2ccc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)[nH]1 149358101 MTUIXTDLJUJQOP-UHFFFAOYSA-N 415.497 3.818 30 1 HHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N1CCCCC1 587887549 RMPUSGQDEPVRDQ-UHFFFAOYSA-N 417.340 3.671 30 1 HHEF O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2F)C(=O)c2ccccc21 1857610653 WGUSDKWAFHLNSM-JOCHJYFZSA-N 414.436 3.928 30 1 HHEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C([C@@H](O)CC=C(C)C)[C@@H]1CC(=O)OC 2356412254 LNYCDCWJYUTOOQ-HMNCIZAVSA-N 422.518 3.618 30 1 HHEF CCC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356673218 JMOWSBJENQPPHA-UVJWRDTJSA-N 404.459 3.559 30 1 HHEF O=C(N[C@@H]1C/C(=N/O)c2c(Br)sc(Br)c21)C(F)(F)F 17224167 BBWWRPCRJYGQGF-XDLQSCHVSA-N 422.020 3.575 30 1 HHEF N#C[C@@H](C(=O)NCc1ccc(O)cc1)c1nc2ccccc2nc1N1CCCCCC1 95581048 KLGKMZIJXUIWRQ-LJQANCHMSA-N 415.497 3.639 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@@H](O)CO)[C@H]2/C=C\C#Cc1ccc(C(C)(C)C)cc1 195470784 PQDOZVQHUBAOLM-BQDWSDAPSA-N 406.522 3.936 30 1 HHEF CN(C)/C=C1\C(=O)CC(C)(C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587569585 GSCZKJURRJOXPG-MSHPGEIMSA-N 407.466 3.927 30 1 HHEF Cc1ccc([C@@H]2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)o1 100447166 FRPXGWNKCADXSI-KXUBHGFQSA-N 401.846 3.842 30 3 HHEF N#Cc1cccc(NC(=O)N[C@H]2CCC[C@H](NC(=O)Nc3cccc(C#N)c3)C2)c1 13493801 QNTKYCSCAPMCNS-PMACEKPBSA-N 402.458 3.684 30 1 HHEF N#C[C@H](c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)Cc2ccccc2)CC1 27409225 IPMJFATUWLYHTD-AREMUKBSSA-N 424.548 3.892 30 1 HHEF COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3cccc(O)c3)c2C#N)c1 40379185 IHQJWFKSTFNFKV-UHFFFAOYSA-N 402.435 3.718 30 1 HHEF CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C/C(=N/O)c1ccc(OC)cc1 58582549 WMVQDWZKLZFVHM-GFMRDNFCSA-N 409.442 3.623 30 1 HHEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CCN(c2ccccc2)CC1 72185824 IHIJCVKVYSSFTQ-ROMGYVFFSA-N 406.461 3.758 30 1 HHEF N#C[C@@H]1CCCN1C(=O)CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 84602451 RJDRVPZZIUCYOD-SFHVURJKSA-N 416.308 3.756 30 1 HHEF CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(C3=CC(=O)C=CC3=O)no2)s1 653835468 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82065381 IARTYSMRBNNCCS-QFIPXVFZSA-N 417.896 3.988 30 1 HHEF O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880736 AHYGGOSPGZLTBM-UHFFFAOYSA-N 410.684 3.984 30 1 HHEF CC(=O)OCC1=C2C=C3[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@]3(C)CC[C@]2(C)CCC1=O 2356817974 DPDKYSLRHMXPJB-OSFFKXSWSA-N 418.530 3.520 30 1 HHEF CC(C)(C)OC(=O)CN(Cc1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 13652388 GVVBCFURURYWHN-XZOQPEGZSA-N 422.525 3.975 30 1 HHEF COc1cc(C(=O)/C=C/C=C/C=C\C(=O)O)c(O)c([C@H](C)CC/C=C/C(=O)O)c1 33833063 AHRYTOIRSZZUSM-WIXAEFKJSA-N 400.427 3.861 30 1 HHEF biogenic,in-vitro CCCc1c(C(=O)OC)c(OC)cc2c1C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)=C1O 85798429 VGYJVPPIYDSYPC-UHFFFAOYSA-N 412.438 3.551 30 1 HHEF COc1cc(C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 206461031 LUXHNMNHDPKHBY-ZXOAXIBNSA-N 404.503 3.681 30 1 HHEF O=C1C(Br)=CC(Br)=C/C1=C\Nc1ccc2c(c1)OCCO2 103916443 DYPVELBZWBBKCY-CMDGGOBGSA-N 413.065 3.894 30 3 HHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O 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408.498 3.688 30 3 HHEF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCC#N)cc1 4080750 RIKXGQPBVQMWGQ-QUCCMNQESA-N 414.868 3.667 30 1 HHEF Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NC(C)(C)C)cc1 13589648 SILRUCMXYIKULW-UHFFFAOYSA-N 406.464 3.638 30 1 HHEF in-vitro CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)[C@H]3CCOC3)s2)cc1 28953124 CCXBBKQXNBWNAW-HOTGVXAUSA-N 400.500 3.615 30 1 HHEF CC(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1 73166603 WDFVQSRUDGXQAS-UHFFFAOYSA-N 410.850 3.524 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCC1 95869246 UOMDMFHFODBWDA-HJOGWXRNSA-N 402.469 3.595 30 1 HHEF C[C@](O)(c1ccc(S(=O)(=O)c2cc(O)c(C#N)cc2Cl)cc1)C(F)(F)F 299854022 SZLZPYDQGKWKTI-HNNXBMFYSA-N 405.781 3.520 30 1 HHEF COCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587880747 AXMUNCWKUPABPE-UHFFFAOYSA-N 421.324 3.701 30 1 HHEF C[C@@H](O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1OCC2 587886039 JDUAGLIITLNPGH-CYBMUJFWSA-N 404.293 3.692 30 1 HHEF CCOC(=O)C[C@]1(c2nccn2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963201107 FXRUPUUORLOWMO-RCZVLFRGSA-N 414.509 3.740 30 1 HHEF COc1ccc2c(c1)[n+](=O)c(/C=N/Nc1ccnc3cc(Cl)ccc13)c(C)n2O 1772615596 NAUHNQBJXAUYPF-FOKLQQMPSA-N 410.841 3.758 30 1 HHEF CCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1 14176262 APIDPHFNNKWFKH-GOSISDBHSA-N 400.456 3.745 30 1 HHEF C[C@@H](Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@H]4C3)nc2)cc1)NC(=O)C1CC1 169706455 ZEAZTDRSUQOEKJ-GKVQRAMASA-N 414.553 3.570 30 1 HHEF C=C(C(C)=O)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3 205811238 QQADISFFTHIZKI-UHFFFAOYSA-N 402.426 3.718 30 1 HHEF CC1(C)CC(N2CCCCC2)=C/C(=N\[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1 377815858 OHTDXSAFYXPXKY-AANUISKDSA-N 401.507 3.620 30 1 HHEF COC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587730032 FETCIGFQAUITKZ-MPBGBICISA-N 417.278 3.801 30 1 HHEF CC(=O)N[C@@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884930 SDYDBNLZJAYYGH-AWEZNQCLSA-N 403.309 3.901 30 1 HHEF CC(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897592 LBFHRDOJRSPCGS-UHFFFAOYSA-N 409.338 3.904 30 1 HHEF COc1cc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC 1857656644 RRWMWICLAXLTPJ-AFUMVMLFSA-N 407.348 3.906 30 1 HHEF C=C1O[C@@H]2C3=C(C)C(=O)O[C@]3(OCC)C[C@@H]3CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@]32C 2356374299 SITHPLIOHNNOPS-XNRMBCITSA-N 402.487 3.819 30 1 HHEF C=C1CCN([C@H](C(=O)Nc2ccc(OC)cc2)C(C)C)S(=O)(=O)c2ccccc21 13659986 FCUWLOXKPVSHET-NRFANRHFSA-N 414.527 3.766 30 3 HHEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC=CC(=O)[C@]12O[C@H]1[C@](O)(C(C)C)NC2=O 2356485913 XZVKIKHZFWAUBT-SEADLJTASA-N 401.547 3.855 30 1 HHEF N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br 96284276 KGCHNQOSIQKNPR-UHFFFAOYSA-N 401.249 3.878 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(C(=O)O)cccc2c1 587888055 FMFCGQWFAVWOJZ-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF COc1ccc([C@]2(CCC#N)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962677283 ZPWRORACJDULPI-JWQCQUIFSA-N 415.493 3.889 30 1 HHEF COc1ccc2c(c1)[C@H](c1cnc(B3OC(C)(C)C(C)(C)O3)s1)N(C(C)C)CC2 962092122 PCQBZIDQVLMPJE-LJQANCHMSA-N 414.380 3.807 30 1 HHEF OC[C@@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12 95873272 XIISTGTUQJHGNI-VSKRKVRLSA-N 406.492 3.625 30 1 HHEF COc1cc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)cc(OC)c1 103223196 VSRSLXLQXIZXNK-UHFFFAOYSA-N 415.421 3.896 30 1 HHEF O=Cc1coc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1=O 587885014 WWKJHKSAOIVGER-UHFFFAOYSA-N 414.244 3.623 30 1 HHEF NCc1cc(C(F)(F)F)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891546 JRFUOVNLWHXZLY-UHFFFAOYSA-N 416.230 3.576 30 1 HHEF CCCCCC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O 653794422 NNGUQDQDEYFELP-KIRJRVOOSA-N 400.504 3.518 30 1 HHEF COC(=O)Cc1cc(O)c(C/C=C(\C)CC/C=C(\C)[C@@H](O)C(=O)C=C(C)C)cc1O 102979200 BMWQZICHUPZIIN-HXSPFUCBSA-N 416.514 3.925 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1COc1c(C)c(-c2ccc(C)c(C)c2)nn1C 103222597 PVOWQQRYWQWYRR-HPNDGRJYSA-N 420.513 3.688 30 1 HHEF C=C1C[C@H](O)[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CCC(C)=C[C@H](O)[C@H]1OC(=O)C=C1C 2356389702 FIAASXIBKXGSHS-XXPMATNLSA-N 416.558 3.894 30 1 HHEF COc1ccc(C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc1O 2356641074 ZFFNBZFMTZLFIX-RRPPUSTOSA-N 404.503 3.847 30 1 HHEF C=C1[C@@H](O)[C@@H]2Cc3c(cc4oc5ccc(C)c(O)c5c(=O)c4c3CO)[C@]2(C)C1(C)C 238749818 YZWLMMAPQQGLAV-HKFAVZMWSA-N 406.478 3.839 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1cc3c(O)nc(O)nc3nc12 587562218 SEFFBAONLHIJCN-OYFSHRIUSA-N 405.498 3.982 30 1 HHEF Cc1cc(C(=O)O)cc([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877645 DLOKMQVLIUAJCF-UHFFFAOYSA-N 421.236 3.619 30 1 HHEF N#Cc1ccc(C2CCN(C(=O)c3ccnc(NC(=O)N4CCCC4)c3)CC2)cc1 150323892 GRVOUXVZWPNFDD-UHFFFAOYSA-N 403.486 3.601 30 1 HHEF CCn1c(=O)n(C/C(O)=N/c2ccc(C)cc2Br)c(=O)c2ccccc21 2922916 POSQOKUIYSHMJF-UHFFFAOYSA-N 416.275 3.542 30 1 HHEF Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN(C)C 40891901 AKVAANQSTCMLRX-UHFFFAOYSA-N 415.501 3.948 30 1 HHEF C#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1 95578177 PARGIVRZEWZMBK-HXUWFJFHSA-N 413.355 3.600 30 1 HHEF C=CCNS(=O)(=O)c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587534178 XLODIWCERDJEPK-HSZRJFAPSA-N 411.523 3.910 30 1 HHEF C#CCCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OCC)cc1 1857578235 XPYFDERRVBFTBA-UHFFFAOYSA-N 423.918 3.975 30 1 HHEF CC(C=CC1=C(C)C(=O)CCC1(C)C)=CCC[C@@H](C)C(=O)NCCS(=O)(=O)O 2356293873 LONOKSQSOAOOTG-MRXNPFEDSA-N 411.564 3.615 30 1 HHEF C=C1[C@@H](CCC(C)=CCOC(C)=O)[C@@]2(C)C[C@@H](O)C[C@@](C)(COC(C)=O)[C@H]2C[C@H]1O 2356475311 XVUCUMWDJSQNSS-QYUUAJPQSA-N 422.562 3.560 30 1 HHEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC)C(=O)C2=CN1CCO 2356719115 OQBMKYQRSFMIJA-FPTDNZKUSA-N 405.922 3.661 30 1 HHEF CC(=O)OC(C)(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H]2[C@H]1[C@@H]1O[C@@H]2CC(C)=CCC[C@@]1(C)OC(C)=O 2356396773 VWYLGNWNHGWSTB-ZYANIKMUSA-N 420.546 3.957 30 1 HHEF CNC(=O)C(=NOC)c1ccccc1C=NO[C@H](C)c1cccc(C(F)(F)F)c1 2356285488 PQHXFGUTAAIHOC-CYBMUJFWSA-N 407.392 3.914 30 1 HHEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12 2356655447 GCDJINODTXYWBW-UAFMIMERSA-N 400.427 3.521 30 1 HHEF N#Cc1cc2c(Oc3ccc(Cl)cc3OCCn3ccc(=O)[nH]c3=O)cccc2o1 210949028 RHIJEOXXENVLDH-UHFFFAOYSA-N 423.812 3.679 30 1 HHEF Cc1cc(-c2ccc(F)cc2)c(C#C[P@](=O)(O)C[C@H](O)CC(=O)O)c(C(C)C)n1 26719720 XITZQNUWKYHKHJ-QGZVFWFLSA-N 419.389 3.735 30 1 HHEF CC(C)(N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1)C1CC1 221834352 KTTLMINIKJXITN-BPAFIMBUSA-N 406.534 3.737 30 1 HHEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c3c(c2)OCO3)c(OC)c1 238736363 BKBJBGBNWACESC-RNODOKPDSA-N 402.443 3.671 30 1 HHEF N#Cc1cccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586944827 XGIJPFKVNJFJIC-UHFFFAOYSA-N 408.508 3.684 30 1 HHEF Cc1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2cc1[N+](=O)[O-] 587088924 FMYVOJSCJGERMY-UHFFFAOYSA-N 421.200 3.862 30 1 HHEF N#Cc1cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2cc1C(F)(F)F 587163379 KXWJXSQZZRZYJK-UHFFFAOYSA-N 415.350 3.870 30 1 HHEF COCc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886622 NUPRMRUNGLKZQA-UHFFFAOYSA-N 403.265 3.991 30 1 HHEF Nc1nc(Cl)nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888281 FBUBPQRDKPIBJU-UHFFFAOYSA-N 419.699 3.883 30 1 HHEF CC(=O)O[C@H]1[C@H]2[C@@H]3O[C@@]3(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C)C3(C)C 2356760192 JWKHZEAVVLNPDQ-IPTZRHFKSA-N 418.530 3.615 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cnc1O 587892013 VSENUONOSANPQS-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc(O)[nH]c2O)c1 587882058 JXGNLZUSHOANKD-UHFFFAOYSA-N 416.264 3.505 30 1 HHEF C=C(C)CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 169723480 ZINFMMQWSAKOGY-IEBWSBKVSA-N 400.431 3.726 30 1 HHEF COc1cc2c(/C(O)=N/CCc3ccc(Cl)cc3)cn(C)c(=O)c2cc1OC 4563304 IPJAAFJBGKYFAH-UHFFFAOYSA-N 400.862 3.756 30 1 HHEF COc1cc([C@@H]2O[C@]3(c4cc(OC)c5c(c4)OCO5)O[C@]3(C)[C@H]2C)cc2c1OCO2 2356639772 CVGWCATWCAZNFN-RFICEGMGSA-N 414.410 3.511 30 1 HHEF C=C(C(=O)O)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@@H](C)CC)[C@@H]2C 2356646917 UAMUYXWJNMHHRV-GVRFXJHFSA-N 414.498 3.540 30 1 HHEF CC1(C)OCC2=NC3=C(C(=O)COC3)[C@@H](c3ccc(F)c(Br)c3)C2=C1O 38449489 PKIUUEMDGGFUKF-OAHLLOKOSA-N 422.250 3.601 30 1 HHEF Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)Cc2ccccc2)cc1 653850801 FQAOQNFISOWZOL-UHFFFAOYSA-N 419.506 3.842 30 1 HHEF COC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574249 WHZFLHKJWKVLLG-ZJSXRUAMSA-N 415.401 3.684 30 1 HHEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#CCCCCO)c1ccc(C#N)cc1 13554082 FARRVZOQABGAGC-SANMLTNESA-N 424.504 3.984 30 1 HHEF COCCOCc1ccc2ccccc2c1/C=C(C)/C=C\C(O)=C1/C(=O)CN(C)C1=O 169290024 NGHIPLYRQHVNAZ-QRLQHHLESA-N 421.493 3.816 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1C 103188367 CPKLSYWAWDYQGC-HIXSDJFHSA-N 409.438 3.821 30 1 HHEF C=C(C)C(=O)OC[C@H]1CN2[C@@H](CC[C@@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1 34148482 MDOYSDHXPSPEGA-NKGKWGDASA-N 422.319 3.635 30 1 HHEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O 473170743 REFNAZZRMUJXTD-IUXPMGMMSA-N 401.777 3.552 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](c2c(F)cc(F)cc2C#N)c2scnc2C[C@@H]1C(=O)O 963151505 SYWDEYCOKXVBQX-HIFRSBDPSA-N 421.425 3.629 30 1 HHEF Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1 14957121 YEVPZIUDTUZJGY-UHFFFAOYSA-N 400.335 3.869 30 1 HHEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1 96272681 DQIXZWCIAOTRGA-UHFFFAOYSA-N 404.467 3.619 30 1 HHEF COc1cc(O)c(Cl)cc1/C=C1\S/C(=N/c2cccc(C(=O)O)c2)N(C)C1=O 101054356 ICPWURUZEGNJQW-AYINJXBPSA-N 418.858 3.986 30 1 HHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 103992890 PXONMUDYWPEXNP-GMQRBVGNSA-N 400.387 3.695 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1[N+](=O)[O-] 587262000 LMJCEEGEPOCAHE-UHFFFAOYSA-N 411.377 3.716 30 1 HHEF Cn1cc(C(=O)O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884414 KBPURMPGBVAYML-UHFFFAOYSA-N 415.276 3.894 30 1 HHEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(O)cc2C(=O)O)cc1 1857550997 CCGGVNWVZBBYHI-FMIVXFBMSA-N 409.401 3.832 30 1 HHEF C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O 72172064 BYFBAJVBSPNIFS-YJTDBNEFSA-N 406.906 3.726 30 1 HHEF N#Cc1c(NC(N)=O)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 49583049 QZIDSINUCYUSGM-UHFFFAOYSA-N 401.455 3.674 30 1 HHEF N#C[C@H](Cc1ccc(-c2ccc3ncsc3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 149444491 UDUDORBEVXJVPZ-WEMPKCCASA-N 402.523 3.655 30 1 HHEF CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)c1ccc(O)cc1 95572699 FZWJFWGWHIAQON-SFHVURJKSA-N 405.401 3.761 30 1 HHEF N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95898027 HMXVJCCZZGCYFV-LSQMVHIFSA-N 400.453 3.914 30 1 HHEF CC(C)(C)OC(=O)c1c(C[C@H](O)CC#N)[nH]c2c1c(Br)cc1n[nH]cc12 587622463 BPAUFUMXTHWFEM-SECBINFHSA-N 419.279 3.579 30 1 HHEF C=C1Nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2N(C)C1=O 587887921 FLOGOCRQTZKADJ-UHFFFAOYSA-N 414.292 3.606 30 1 HHEF CNC[C@H](C)C[C@H](CCCO)CCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1 85630766 MDLWDJMIIUJILT-UUWJFWACSA-N 419.562 3.747 30 1 HHEF biogenic,in-vitro O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3cccs3)s2)cc1)NO 148534626 XTIJCVAYIRLTMR-WEVVVXLNSA-N 406.510 3.796 30 1 HHEF N#Cc1cc(Oc2cc(F)c(S(=O)(=O)Nc3ncccn3)cc2Cl)ccc1F 473224178 XAUIUZKBQIEQGI-UHFFFAOYSA-N 422.800 3.873 30 1 HHEF COc1ccccc1-c1ccc2c(NC(=O)c3ccc(C(=O)NO)cc3)n[nH]c2c1 1857646986 CDUFQHVRGOXDLI-UHFFFAOYSA-N 402.410 3.610 30 1 HHEF COc1ccccc1Oc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 142354841 NSSKYSPNAICARX-KRWDZBQOSA-N 401.466 3.744 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@@H]2[C@@H]3C[C@@H](C(C)C)[C@@H](C=C3C)[C@H]2C1=O 195226949 ZARVYXMBTFXRGQ-PKWKZPBDSA-N 401.576 3.742 30 1 HHEF CN(C(=O)c1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1)c1ccc(C#N)nc1 207167522 YOLQYBRDVZJFEO-UHFFFAOYSA-N 422.370 3.958 30 1 HHEF C=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C 220428682 SKPMDXGGVFSLJY-UHFFFAOYSA-N 408.302 3.886 30 1 HHEF N#Cc1cccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169354 BWLMYUQTEWHPDS-FQEVSTJZSA-N 406.442 3.642 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C1OCCO1 587883037 SYLJBZVQTMHBTH-UHFFFAOYSA-N 420.292 3.758 30 1 HHEF O=C1C(N[C@@H]2Cc3cc(Br)c(O)cc3S2)=Cc2nccc3c[nH]c1c23 2356841155 NFFYXRSOEWMFRV-HNNXBMFYSA-N 414.284 3.832 30 1 HHEF CN1[C@H]2CC[C@H]1/C(=C/c1cccc3c1OCO3)C(=O)/C2=C\c1cccc2c1OCO2 102938725 VVLVAECBUVDNRV-JQZBKAFHSA-N 403.434 3.657 30 1 HHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@@H]1[C@@H](O2)OC(C)(C)[C@H]1OC(C)=O 2356526539 BICKLHZENLKHGI-PMVMPFDFSA-N 424.449 3.840 30 1 HHEF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H]1OC1(C)C 2356637373 QQKKFVXSQXUHPI-DHIUTWEWSA-N 409.526 3.913 30 1 HHEF COc1cc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 13484639 AAMGTTAZIKVMCG-WENLIBGGSA-N 402.487 3.649 30 1 HHEF biogenic COc1ccc2c(c1)CO[C@H]([C@@H](O)CO)[C@H]2/C=C/C#Cc1ccc(C(C)(C)C)cc1 195470790 PQDOZVQHUBAOLM-HZDFDPIOSA-N 406.522 3.936 30 1 HHEF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587043939 VDJGPSXWNSQICO-LJQANCHMSA-N 403.467 3.593 30 1 HHEF O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2cnccc21 26016873 ZHCWPDKTHJKZEP-UHFFFAOYSA-N 410.598 3.628 30 1 HHEF CC(=O)OC[C@H](C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C 32286519 ZICYNZADARYFDP-MGUXCZDKSA-N 404.459 3.946 30 1 HHEF biogenic O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1 95873243 WJFDCZYFUMBJQM-JIMJEQGWSA-N 420.597 3.780 30 1 HHEF CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C 169339277 RPKXKFQUNFTUHL-PDCGUJPZSA-O 418.517 3.600 30 1 HHEF CCCCS(=O)(=O)N[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(C)C 586932103 AEYPKLMFEOONIK-OAHLLOKOSA-N 402.442 3.870 30 1 HHEF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587120746 FLPPPJDEYHHFCW-UHFFFAOYSA-N 420.782 3.512 30 1 HHEF CCCc1c(O)ccc2c1O[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)CC2=O 587471657 UYANADYJEAVKFC-JOCHJYFZSA-N 405.491 3.943 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-] 587876491 GSKXEMSLPMYCJV-UHFFFAOYSA-N 422.224 3.829 30 1 HHEF CCn1ncc(-c2n[nH]cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587887850 BLNDZTNSHBUMKF-UHFFFAOYSA-N 416.312 3.619 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(Br)n1 587897765 SSUSIQKBCDCACP-UHFFFAOYSA-N 404.116 3.923 30 1 HHEF CCCCCCCCCCCCC[C@H](O)CCC[C@H](O)CC(=O)OC(CO)CO 2356659859 VYIOOFWPGOEUIJ-SFTDATJTSA-N 418.615 3.866 30 1 HHEF C=C([C@H](CC=C(C)C)OC(=O)C=CCCC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(C)=O 2356671007 KRJLSLXRXWDLKJ-ILZLQZNLSA-N 404.503 3.845 30 1 HHEF CCOP(=O)(Nc1ccc2c(c1)/C(=N\NC(N)=S)c1ccccc1-2)OCC 4946030 SVLUVZOAZMQSLH-JZJYNLBNSA-N 404.432 3.846 30 1 HHEF N#Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1 35901290 AFUIBDRITZEBAF-UHFFFAOYSA-N 402.498 3.637 30 1 HHEF in-vitro COc1ccc([C@H]2Nc3nc(SC)[nH]c(=O)c3NC3=C2C(=O)c2ccccc23)cc1 40950947 SIDLKFWUUNVAHT-MRXNPFEDSA-N 418.478 3.687 30 1 HHEF C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2ccccc21 103183998 KPYNXTJHXMLZBS-OAQYLSRUSA-N 415.445 3.981 30 1 HHEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4OCC[C@H]24)[C@]13C(=O)O 195058769 RRMMTQWCDYUJSO-LFYLQTGUSA-N 413.514 3.660 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2ccccc2c1=O 473169189 MISUNRRVLNCETN-JMIUGGIZSA-N 413.376 3.516 30 1 HHEF CCn1cc(Br)c(Cc2nc3cc(C#N)cc(Br)c3[nH]2)n1 587002261 YCEZCUVTPKILGE-UHFFFAOYSA-N 409.085 3.767 30 1 HHEF COc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587877964 WGZZFAZBHJIYLO-UHFFFAOYSA-N 406.265 3.534 30 1 HHEF CCCNC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893914 JRULLBDNNJQTLW-UHFFFAOYSA-N 421.299 3.983 30 1 HHEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1C[C@@H](SCCO)C1=C2C(=O)C(=O)C(C(C)C)=C1 1857586523 YARIKFXTFDZVQR-SAHWJRBASA-N 420.571 3.501 30 1 HHEF COc1ccc(CCN2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC 1630722 ZVCWJLGELRFDPK-UHFFFAOYSA-N 410.514 3.821 30 1 HHEF O=C(O)[C@@H]1CCCN(CCO/N=C(\Cc2ccccc2F)c2ccccc2F)C1 3931313 RGZZLDNRXMBACV-SZTNPAGBSA-N 402.441 3.725 30 1 HHEF O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1 95873241 WJFDCZYFUMBJQM-TWJOJJKGSA-N 420.597 3.780 30 1 HHEF N#Cc1cc(N2CCN(C(=N)N)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592810 BLFKXASHTQLBGP-UHFFFAOYSA-N 416.460 3.567 30 1 HHEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3cn[nH]c3cc2[nH]1 587089455 RNRMEFHPVGKOIH-UHFFFAOYSA-N 402.201 3.522 30 1 HHEF CCOC(=O)[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587729560 CXJXTNOWNUWWCM-ODXCJYRJSA-N 417.278 3.801 30 1 HHEF Cc1cc([N+](=O)[O-])c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587891606 CCZHNSJJRFZRAY-UHFFFAOYSA-N 410.232 3.642 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@@]12NCCc1ccc(C(=O)N(C)C)cc12 962925456 NBUMOTOFMWKBGY-HBNGBVNPSA-N 418.537 3.514 30 1 HHEF N#Cc1ccc(C2=NN(S(=O)(=O)c3ccc(Br)s3)CCCC2)cc1 40566848 GVTXFDALBFZLGD-UHFFFAOYSA-N 424.345 3.961 30 1 HHEF C=C(CN(C)C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587191178 RFDOMUGWOXAMNC-UHFFFAOYSA-N 424.448 3.957 30 1 HHEF CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894360 ZYDJVRMRHLBRLO-UHFFFAOYSA-N 407.272 3.593 30 1 HHEF CCCCCCCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O 1772631669 CYHFGOSETHMYKO-UHFFFAOYSA-N 420.513 3.838 30 1 HHEF N#CCc1ccnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114344654 BPXZXMRLFSWKLW-UHFFFAOYSA-N 409.453 3.545 30 1 HHEF COc1c(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880368 KEKDXLBKUTYYEU-UHFFFAOYSA-N 407.253 3.929 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(C(=O)O)cn2c1 587890780 CGZBWGPUAAUCNO-UHFFFAOYSA-N 401.249 3.655 30 1 HHEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(C(F)(F)F)ccn2)N1 962701803 KNEMLLZKOJXVGF-UONOGXRCSA-N 408.273 3.947 30 1 HHEF C=CCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1Br 962891274 DCOIRVJAEIBFDD-WMZOPIPTSA-N 406.251 3.841 30 1 HHEF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 3823968 PAQMWSSIEPBQMM-GJFGDWHWSA-N 401.344 3.638 30 1 HHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)C(F)(F)F)CC1 13833224 DJVGGWBBBINHRQ-UXHICEINSA-N 416.447 3.835 30 1 HHEF COc1cc2ncn(-c3cc(OCCN4CCCCC4)c(C#N)s3)c2cc1OC 40584925 ATLIDRJLFLWZQT-UHFFFAOYSA-N 412.515 3.841 30 1 HHEF CCOc1ccc(-c2cc3c(ncn3CCN(C)C)c(C#N)n2)cc1C(F)(F)F 43153891 RRMXUWDXELAZMR-UHFFFAOYSA-N 403.408 3.949 30 1 HHEF CCOC(=O)[C@H](C#N)[C@@H]1c2cc(-c3ccccc3)ccc2OC(=N)[C@@H]1C(=O)OCC 169719779 KGIXQRFBONXHSS-YZGWKJHDSA-N 406.438 3.689 30 1 HHEF COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F 1857565426 ZTSUJABPDFAIGI-UHFFFAOYSA-N 414.437 3.593 30 1 HHEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C=C(C)CC 2356578162 HENXYVXGJJPJMR-PEQWJCPASA-N 404.503 3.845 30 1 HHEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]46[C@H]([C@H]2[C@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]36)N(O)C5 2356868585 XDMYKFUDHODJSJ-UGBWVQFXSA-N 413.558 3.707 30 1 HHEF Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3ncnn3c2)n1 113391235 BNSREOCHWQWSGK-UHFFFAOYSA-N 406.453 3.974 30 1 HHEF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]2c2ccccc2OCC#N)cc1 169696452 VNGSJGGYWNBUGH-VQTJNVASSA-N 422.506 3.809 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 253995145 YDIQJONNFLVNGD-DKDJWLFFSA-N 412.526 3.849 30 1 HHEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(N)=O 587880209 HFGHRIZHSYLSOM-UHFFFAOYSA-N 419.308 3.592 30 1 HHEF COC(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883345 HNLZGMXZGJESBS-DHZHZOJOSA-N 402.277 3.890 30 1 HHEF CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356359077 CQNJCYWDUORDNM-MTVHEGCUSA-N 423.597 3.954 30 1 HHEF N#Cc1ncc(C(=O)NCCc2ccc(N3CCCC3)cc2)c(NC2CCCCC2)n1 14972072 RLZJPYQRSZCAJD-UHFFFAOYSA-N 418.545 3.666 30 1 HHEF CC(C)(C)c1ccc(N/N=C(\S)NCc2ccc(NS(C)(=O)=O)cc2)cc1 28457814 AMKQMFMNAUKYAY-UHFFFAOYSA-N 406.577 3.758 30 1 HHEF COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1 40957031 SNFMJRXRMXDLSC-UHFFFAOYSA-N 420.557 3.566 30 1 HHEF in-vitro CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccc(C(=O)O)cc1 103207316 ZWQYURDCTGBXQZ-PXLXIMEGSA-N 413.846 3.839 30 1 HHEF CCc1ccc(-c2nn(C)c(OCc3ccccc3/C(=N\OC)C(=O)NC)c2C)cc1 103222587 LONJHLXXLXZACB-HPNDGRJYSA-N 420.513 3.633 30 1 HHEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881080 MHUCPWOJFYNZIH-UHFFFAOYSA-N 420.252 3.570 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)nc1Br 587890044 MGBFRBRCPCHMAD-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)c(F)c(O)c(F)c1F 587892019 JTPVRUMZMOQJMH-UHFFFAOYSA-N 406.162 3.966 30 1 HHEF CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1 1911576554 ZMKYHHMOPNGIDE-UHFFFAOYSA-N 411.981 3.532 30 1 HHEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2356580588 TYTMJLSDJDDKJV-ODOKDFPYSA-N 420.590 3.743 30 1 HHEF CC=C[C@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O 2356764924 YSNMRNCOAQSEMA-GYCJOSAFSA-N 402.402 3.773 30 1 HHEF C[C@H](CC#N)N1C(=O)c2ccccc2[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 68196880 FDVHTMPORAQXDN-FZKQIMNGSA-N 417.387 3.701 30 1 HHEF C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1O[C@H]1CCOC1 203729493 WRTHUOXDKGEYJQ-HNNXBMFYSA-N 419.416 3.676 30 1 HHEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1 587883157 YVYITFLIUUJZBI-UHFFFAOYSA-N 420.292 3.889 30 1 HHEF COC(=O)c1cc2oc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587889396 VKIJXCXUQIFUDK-UHFFFAOYSA-N 419.264 3.873 30 1 HHEF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3[C@H]3O[C@]132 2356688532 COACIYPSALVTGG-ZYXJIGQQSA-N 408.542 3.825 30 1 HHEF CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCCCO)c(Cl)c1Cl)C2 27903601 CEYZOMVXUMALOD-FQEVSTJZSA-N 413.297 3.997 30 1 HHEF CC(C)N1C[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)[C@@H](NS(=O)(=O)C(C)C)C1 64550098 DOWMMZZPMSPEDB-PKTZIBPZSA-N 411.571 3.729 30 1 HHEF N#C[C@H](Cc1ccc(-c2cnc(C3CC3)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2 219311947 UHFZBONSCYKOGY-CLWJZODNSA-N 410.518 3.518 30 1 HHEF Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 253987442 XIQWWKCEEKMESC-UHFFFAOYSA-N 418.474 3.989 30 1 HHEF CCCc1c(O)ccc2c1O[C@](CC#N)([C@H]1CCN1C(=O)OC(C)(C)C)CC2=O 587475361 KWXMITWWTLELCF-GCJKJVERSA-N 400.475 3.972 30 1 HHEF Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Br)cc1 1857568946 AADVBUKHOYYSRA-QGMBQPNBSA-N 422.308 3.994 30 1 HHEF CN(C)CCCO/N=C1\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13809035 UYQXIGSVTNHFSH-XYXXHHRPSA-N 406.611 3.829 30 1 HHEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO 28701816 BCLDMTLBRZOHBQ-CQSZACIVSA-N 402.451 3.560 30 1 HHEF Cc1ccc(S(=O)(=O)C(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73165139 PJHFYYKXUBMUSI-UHFFFAOYSA-N 406.887 3.694 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 253638486 PDGUOHXMRGDZCV-PWNIVORRSA-N 424.537 3.705 30 1 HHEF O=C1CCCC2=C1[C@]1(O)C(=O)c3ccccc3[C@]1(O)N2c1ccc(Cl)c(Cl)c1 299861851 LZWVFPDHABGSQO-LEWJYISDSA-N 416.260 3.593 30 1 HHEF O=C(/C=C/c1cccc(CNCc2ccc3cc(Br)ccc3n2)c1)NO 1772641128 WSKYPLJHHVNQSP-RUDMXATFSA-N 412.287 3.806 30 1 HHEF COc1ccccc1C[C@@H]1CCCN1C[C@@H](O)COc1cccc(Cl)c1C#N 28129430 HZJXSHRPCRRVDM-ZWKOTPCHSA-N 400.906 3.667 30 1 HHEF COc1ccc(NC(=O)[C@@H](CCCCCC(=O)NO)OCc2ccccc2)cc1 28956728 BAPQUGGLHGOLHP-HXUWFJFHSA-N 400.475 3.675 30 1 HHEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2C 85594144 AVCZZNYPXNMWHX-NODARDGRSA-N 414.454 3.705 30 1 HHEF biogenic,in-vitro N#C[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95897597 LMVNCCORLZQXNS-ARNLJNQMSA-N 400.453 3.914 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCc3ccccc3F)nc2)cc1 113413927 LCDFPZQGJUPSLT-QGZVFWFLSA-N 403.457 3.662 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1NCC(=O)O 587881077 MBXHIHUMCKFPBJ-UHFFFAOYSA-N 405.281 3.509 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2[C@@]32CO2)O1 1772577009 JSZISECBWYAATI-KYFNRZMMSA-N 408.450 3.746 30 1 HHEF CC(C)c1ccc2nc3ccc(/C(O)=N\CCCCn4ccnc4)cn3c(=O)c2c1 5114488 DBIWUPNGRCQSCK-UHFFFAOYSA-N 403.486 3.953 30 1 HHEF COc1cccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c1OC 66074351 JOIPWDYKSYMZGM-VOTSOKGWSA-N 407.216 3.766 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95864500 WJTVXOKEVFYKEC-SMIHKQSGSA-N 402.469 3.860 30 1 HHEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)Cc1ccccc1 95871686 NETCSZGEHZWZHP-VDKIKQQVSA-N 400.453 3.914 30 1 HHEF CC1=C[C@]2(C)/C=C(C)\C=C/C[C@@H](O)/C=C3\C=C/C(=C4\C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3 238783893 SWMOMSBFRQXQAA-WFUVXBOSSA-N 408.494 3.878 30 1 HHEF COC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587735972 XSYRSYCTUUNEFR-YUNKPMOVSA-N 417.278 3.801 30 1 HHEF COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(O)c1C 587876828 PKBQNPFOVDXPRJ-UHFFFAOYSA-N 406.265 3.504 30 1 HHEF Cn1ccc([C@@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1 13729182 GLGGFRRLQSUHIT-RUZDIDTESA-N 412.537 3.956 30 1 HHEF CC(=O)OC[C@H](C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C 32286516 ZICYNZADARYFDP-MLMJSJRWSA-N 404.459 3.946 30 1 HHEF biogenic O=C1/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2N1CCC1CCCCC1 40849011 ILWLDIUZNKZWTF-LNVKXUELSA-N 411.527 3.686 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@]24COc5cc(OC)c(OC)cc5[C@]2(C4)C3=O)O1 101238847 BXHJYBODBXBBCL-GAZXMLTASA-N 406.434 3.631 30 1 HHEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)n1C 587890301 ZOIJBBLHLHRNDU-UHFFFAOYSA-N 415.118 3.508 30 1 HHEF O=Cc1c[nH]c(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890443 HCMSRPCXXDXWBE-UHFFFAOYSA-N 414.086 3.607 30 1 HHEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1COC(C)=O 1772632107 NWKBYVIWFCQPKL-VSKRKVRLSA-N 409.461 3.835 30 1 HHEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@]3(C)O[C@](C)(O)[C@@H](C(=O)OC)[C@@H]3C2=CO1 2356657138 VYXBNIDRQOAAHX-YNPCCVCZSA-N 414.498 3.745 30 1 HHEF Cc1c(C#N)cccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 27730060 BTQRETCZZOAGCS-UHFFFAOYSA-N 418.541 3.733 30 1 HHEF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccccc2)C3=O)C(=O)O1 40753202 FNTZHTJVOZLCDN-SRKIZSPNSA-N 404.466 3.751 30 1 HHEF N#CCOc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O 40861594 WIZBNSGYSRTQGB-UHFFFAOYSA-N 423.472 3.698 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@H]23)cc1 95874719 DZJAPIIKSITLQC-CYXNTTPDSA-N 403.570 3.658 30 1 HHEF C/C(=N/NC(N)=S)[C@H](CN(C)C)[C@@H](C1=C(O)c2ccccc2OC1)c1ccccc1 102948961 NDZYRJXOFCMJRG-SQQMIHMTSA-N 424.570 3.519 30 1 HHEF C=CCn1/c(=N/C(=O)c2cccc(-n3c(O)ccc3O)c2)sc2cccc(OC)c21 169691863 SIAIPPHCRLOICO-FCQUAONHSA-N 421.478 3.840 30 1 HHEF CC#CCCOc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccn1 169709768 QKYIKBCYHXBDRS-FDDCHVKYSA-N 407.514 3.729 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC)c1C=O 587880515 PDTPYIDDUYSCLK-UHFFFAOYSA-N 406.265 3.534 30 1 HHEF COc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCC2=O 587886151 JKLFNZCTHHSNFO-UHFFFAOYSA-N 402.277 3.841 30 1 HHEF O=Cc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892771 DJQZPIHAZCZLKW-UHFFFAOYSA-N 409.200 3.564 30 1 HHEF N#Cc1cnc(NC(=O)Nc2cc(Br)ccc2N2CCCCC2)cn1 71788617 RVRMISIOBJXDAH-UHFFFAOYSA-N 401.268 3.745 30 1 HHEF COC(=O)C[C@@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC(=O)[C@@H]1C(C)(C)CCC[C@]12C 238761217 PJDYLLGHZPPGCW-ADHNFCLRSA-N 406.519 3.762 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H]12)[C@H]1C[C@H]1[C@@]31CCC(=O)O1 253638482 PDGUOHXMRGDZCV-KXIRKLJOSA-N 424.537 3.705 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(F)(F)F)cc1O 587891456 FOWNLTRXDILOQL-UHFFFAOYSA-N 403.187 3.823 30 1 HHEF CC(C)=CCC1=C(OCc2cn(-c3cccnc3)nn2)C(=O)c2ccccc2C1=O 1857774964 NNJSMYDWRDZWTO-UHFFFAOYSA-N 400.438 3.869 30 1 HHEF CCC/N=C(\O)Cn1cnc2sc(C(=O)NC3CCCCCC3)c(C)c2c1=O 2937418 MNRFIUQGBSZFJG-UHFFFAOYSA-N 404.536 3.586 30 1 HHEF CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@@H]2c1ccc(F)cc1 66114532 WCXWUEBTZNZFRR-TZIWHRDSSA-N 407.441 3.908 30 1 HHEF CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)c1 100248499 SSVFJKBFEZVCPG-LRWZUSMTSA-N 401.463 3.815 30 1 HHEF C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c3ccccc3nc-2c1O 101804032 BVNSTCMUUFKXAB-UHFFFAOYSA-N 418.522 3.879 30 1 HHEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12 205257418 KMODIHMAXVBYHP-NQADCFBISA-N 412.438 3.975 30 1 HHEF COC(=O)[C@H](NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1 1857621053 YFIAIUKVFYZIJO-OAQYLSRUSA-N 405.450 3.583 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@]12O[C@@H]1CCC2=O 118930151 XMCIJGUGZUPBQT-JZNJWXKUSA-N 412.526 3.931 30 1 HHEF CC(C)CNC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccn1 150224542 NMSGPRKHMOIARN-UHFFFAOYSA-N 405.502 3.751 30 1 HHEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2nc(Br)c[nH]c-2n1 587090749 XAWFZCGLWCMEFI-UHFFFAOYSA-N 417.029 3.992 30 1 HHEF Nc1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(F)cc2s1 587896031 MURRAZLGBQWLON-UHFFFAOYSA-N 408.285 4.035 30 1 HHEF CC(C)(C)OC(=O)NCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 653859616 WUCVDDCKWNZCBL-IBGZPJMESA-N 422.481 3.733 30 1 HHEF CC(C)OC1=C(Cl)[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C1=O 963184181 OMSWWOPUKLMCBO-ABKXIKBNSA-N 424.202 3.611 30 1 HHEF COc1ccc(CCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)cc1OC 1857582590 AWZYJUYWRHEKFB-UHFFFAOYSA-N 421.493 3.929 30 1 HHEF C=C(C)[C@H](O)Cc1c2c(c3oc4c(O)c(O)ccc4c(=O)c3c1O)C=CC(C)(C)O2 2356529017 QAMLTMXJUBQOCJ-OAHLLOKOSA-N 410.422 3.727 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(C)C3=O)O1 27657442 SLHKIXGZXNYDJB-NYQDVAGCSA-N 408.450 3.877 30 1 HHEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)CC1 95557513 GPRFWQGDRLPCOZ-HZPDHXFCSA-N 424.932 3.685 30 1 HHEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]3N4)cc2)c1 100109207 OYYJXKYOUHORTN-BSRHZMJTSA-N 423.472 3.534 30 1 HHEF CCOC(=O)[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569521 GFVUURFAEPFDLH-HYBUGGRVSA-N 415.401 3.684 30 1 HHEF N=c1cc[nH]c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883650 RBCSVBQRWCDWEI-UHFFFAOYSA-N 411.292 3.573 30 1 HHEF CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1)CC=CC(C)(C)O 2356509009 YJRDLHQRPAPWKM-BEZYRKKYSA-N 414.542 3.934 30 1 HHEF CC[C@@H]1O[C@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)C(=O)C3=C3OC(=O)C=C1[C@@H]32 31897520 YDGLBQYSHITGMI-LRJJXGLVSA-N 414.498 3.865 30 1 HHEF C[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)c(O)c2Cl)cc1)C(F)(F)F 299854032 TXFXBEHJJZKXKI-HNNXBMFYSA-N 405.781 3.520 30 1 HHEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049598 YRQHBCGIYWDMHX-AEFFLSMTSA-N 416.250 3.710 30 1 HHEF CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)NCC#N 82065538 ZDPRTSZTRREMPU-SFHVURJKSA-N 401.551 3.771 30 1 HHEF COc1cccc(/C(O)=C/C=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 299872431 OTULIXMFRGIQEH-GHKLTHHTSA-N 410.455 3.587 30 1 HHEF aggregator CC(C)OC1=C(OC(C)C)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587789888 DSQDQVRPIUSFDA-WYRIXSBYSA-N 412.299 3.962 30 1 HHEF Cn1cc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)c2ccccc21 2356312222 JRMSMJRIEZDBIQ-XMSQKQJNSA-N 403.461 3.665 30 1 HHEF CCC(=NCCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 2356874508 YWPGAJOYSUGSAN-FQEVSTJZSA-N 417.502 3.698 30 1 HHEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)Cc1ccccc1 95871689 NETCSZGEHZWZHP-LSQMVHIFSA-N 400.453 3.914 30 1 HHEF COCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587883129 XPWWMGOBYFPEAS-UHFFFAOYSA-N 422.308 3.738 30 1 HHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)N1 962961245 WQJQRTAMRDVORT-ZHRRBRCNSA-N 403.335 3.876 30 1 HHEF C[C@]1(C=O)C=CC(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356403302 FMPMGORTBBATND-AJOMUOOYSA-N 424.537 3.818 30 1 HHEF C=C(C)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)[C@@H](O)Oc2cc(OC)c(OC)cc2-4)O1 1733356 FQWPFJMIQXANSW-WNSKOXEYSA-N 408.406 3.740 30 1 HHEF biogenic CN(C)CCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1 29210981 JOJWRSKVHPYAGI-UHFFFAOYSA-N 412.291 3.948 30 1 HHEF COc1ccc(Cn2nnnc2C(=O)/C=C(\O)c2c[nH]c3ccc(Cl)cc23)cc1 100917220 PWBMEMLDLHSVKV-NVMNQCDNSA-N 409.833 3.647 30 1 HHEF N#CC(C#N)c1nc2ccccc2n1CCNCc1ccc(CN2CCCCC2)o1 169714635 CEXNFBKALBTTTE-UHFFFAOYSA-N 402.502 3.536 30 1 HHEF C[C@H](O)[C@@]1(c2ccc(C#N)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962631703 KXIMOSGDKDVANJ-QOAWAWRESA-N 409.533 3.930 30 1 HHEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2nc3ccccc3[nH]2)c2ccc(Cl)cc12 1857565579 KNWBOPSQFRKUCC-HRAATJIYSA-N 407.857 3.982 30 1 HHEF N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21 4238577 WDGAHTSFUNVNJC-UHFFFAOYSA-N 405.364 3.838 30 1 HHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CN(C)C)s1 28821889 QJYURRFMHKSEBD-MRXNPFEDSA-N 415.559 3.908 30 1 HHEF O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2F)C1 95597480 AVEAUDSYLSEJRT-WJNWYLSZSA-N 403.885 3.866 30 1 HHEF N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3)c1 95878296 DBWPCIJLLDLEBD-FGCOXFRFSA-N 410.477 3.610 30 1 HHEF CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2C(C)C)cc1 165763410 IYCZOMGTSUJAMH-FQEVSTJZSA-N 423.465 3.938 30 1 HHEF CS(=O)(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586908980 DDNRAYPQJRZVQQ-OAQYLSRUSA-N 404.532 3.616 30 1 HHEF N#Cc1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1C#N 586960966 RGTQLGCGUKFYFG-VWLOTQADSA-N 413.300 3.809 30 1 HHEF CC1(C)CC(N2CCCCC2)=CC(=N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1 1857604040 OHTDXSAFYXPXKY-NHCUHLMSSA-N 401.507 3.620 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@@H](O)CO)[C@@H]2C=CC#Cc1ccc(C(C)(C)C)cc1 1857623080 PQDOZVQHUBAOLM-DSITVLBTSA-N 406.522 3.936 30 1 HHEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(C)cc1 96272705 AMTRTEPEPPVGBR-UHFFFAOYSA-N 401.488 3.837 30 1 HHEF Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857559795 GPMAICYMHLEGIU-UHFFFAOYSA-N 407.477 3.855 30 1 HHEF CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(F)ccc2F)CC1 144344707 OPSQXFCUIOFXPA-UHFFFAOYSA-N 422.483 3.922 30 1 HHEF CN(C)c1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148694606 LHUYOPDVSCBYGR-UHFFFAOYSA-N 419.920 3.637 30 1 HHEF CCCCO[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 253639457 YPKNDYAOGGRNSZ-JJVOIJNMSA-N 418.574 3.606 30 1 HHEF CN1CCc2c(Br)cccc2[C@]1(CC#N)c1cnn(C)c1C(F)(F)F 963290388 VDQFQWQYIJBHQK-MRXNPFEDSA-N 413.241 3.847 30 1 HHEF C#CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OCC)cc1 1857543390 KPVYWPLZHAXFPF-UHFFFAOYSA-N 409.891 3.584 30 1 HHEF CC(=C[C@@H]1C(=O)C(C)=C[C@@H]1O)CC[C@@H]1[C@](C)(O)C[C@@H]2OC(=O)[C@]3(C)CCC[C@]1(C)[C@H]23 2356668122 FJSZKXFVEBZQTH-FBYFMVRMSA-N 416.558 3.728 30 1 HHEF CC(C)c1ccc([C@H]2C(C(=O)c3ccc(C#N)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 71317242 VLXPPVIXUWRZQG-BTYIYWSLSA-N 404.466 3.641 30 1 HHEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)Cc1ccccc1 95871694 NETCSZGEHZWZHP-CUYJMHBOSA-N 400.453 3.914 30 1 HHEF OC[C@H]1[C@H](c2ccc(C#CC3CC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21 95873277 XIISTGTUQJHGNI-BHIFYINESA-N 406.492 3.625 30 1 HHEF CC(C)(Nc1ncc(C(=O)NO)cn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 166658118 ROUUBSJJXNNNTL-UHFFFAOYSA-N 408.302 3.980 30 1 HHEF CC1(N[C@H]2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)CC1 222978720 QLIZQVVRPVGNTO-RPVQJOFSSA-N 412.925 3.754 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1F 587894158 CCEFVWUTFGFPRB-UHFFFAOYSA-N 410.228 3.550 30 1 HHEF C(#CCN1c2cnccc2Sc2cccnc21)CN1CCN(c2ccccc2)CC1 1857629418 HRCGOFKYNNPHLE-UHFFFAOYSA-N 413.550 3.905 30 1 HHEF COc1cc(C(=O)O[C@]2(C(C)C)CC[C@]3(C)C[C@@H]4O[C@]4(C)C[C@H](O)[C@H]23)ccc1O 2356669314 XAGNLBOSMVQBRO-LNIWJFNCSA-N 404.503 3.681 30 1 HHEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1 13729034 JOGXXWAQGKTITB-RPBOFIJWSA-N 410.521 3.817 30 1 HHEF COCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 13863665 VKFHLVGNIPONMR-UHFFFAOYSA-N 411.259 3.724 30 1 HHEF N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40976510 JPZXODFKBNJWRN-UHFFFAOYSA-N 406.493 3.814 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3ccc(F)c(Cl)c3)[C@@H]2F)C1=O 53199434 URDBSZXKHOIVNZ-ROUUACIJSA-N 424.806 3.777 30 1 HHEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95668204 KMTCVIQCKHHAAO-DNVJHFABSA-N 408.523 3.685 30 1 HHEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@H]12 587562217 SEFFBAONLHIJCN-MNDLPYFZSA-N 405.498 3.982 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CN2CCOCC2)c1 587882240 QMPIAGULWUDURM-UHFFFAOYSA-N 417.336 3.536 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]cc(CCO)c12 587889005 PTEMYKFCMDQLDO-UHFFFAOYSA-N 401.293 3.720 30 1 HHEF COc1ccc([C@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 95604262 BXZFYQCVRICODW-HXUWFJFHSA-N 405.903 4.000 30 3 HHEF CC(=O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccc(C#N)cc12 49116018 DFMAGUGUAFJCCB-UHFFFAOYSA-N 403.257 3.715 30 1 HHEF N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95605391 HMXVJCCZZGCYFV-ARNLJNQMSA-N 400.453 3.914 30 1 HHEF C=C(C)[C@@H]1C[C@@H]2C(C)=C(OC(C)=O)[C@@H]1n1c(=O)c3cc4ccccc4cc3c(=O)n12 195484685 UJLCVYUXORRAHT-IOMROCGXSA-N 402.450 3.845 30 1 HHEF C=C(C)[C@H](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 238781240 PSERSZMIRDCBTP-CXIJTZHNSA-N 414.542 3.934 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 253639431 YDIQJONNFLVNGD-JYTNLMQSSA-N 412.526 3.849 30 1 HHEF N#Cc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587169714 ILRPKVQHXZQDQR-FQEVSTJZSA-N 406.442 3.642 30 1 HHEF N#Cc1ccc2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345799 GRULYFZCKKACNK-NZQKXSOJSA-N 400.365 3.609 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCC2=O)cc1 587886816 ZPFQGIYLOPVNNM-UHFFFAOYSA-N 401.293 3.831 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1F 587916351 JRLMVSHCAXOIAM-IBGZPJMESA-N 415.848 3.967 30 1 HHEF CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O 1772648364 MJFMMWISMNQZBL-JTSKRJEESA-N 407.514 3.961 30 1 HHEF C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 2356868362 XAQKHAZJCNOVHL-LBDOCTSOSA-N 416.470 3.543 30 1 HHEF CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)N3CCOCC3)s2)cc1 28953089 PXILRLDFJCDFBY-INIZCTEOSA-N 415.515 3.504 30 1 HHEF COc1cccc(Oc2ccc(/C(=N/O)N3CCN(c4ccccc4)CC3)cn2)c1 72140927 QRCOKZROXQZMLU-BZZOAKBMSA-N 404.470 3.841 30 1 HHEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 653838797 OKJCHFXBCVXSIZ-AWEZNQCLSA-N 416.481 3.732 30 1 HHEF CN[C@H](CC(C)C)[C@@H]1[C@H](C)C(C)=C[C@@H]2C=C(C)CCC(=O)[C@@H](O)CCC(=O)[C@@]21C=O 2356710611 LEEMIFWRBUAKCM-DYAKMZPGSA-N 417.590 3.654 30 1 HHEF CSc1ccc(-c2c[nH]c(=O)cc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 28898028 PQLBQAQERCGRPF-NVXWUHKLSA-N 417.481 3.923 30 1 HHEF CC(C)(CC(=O)Nc1ccc(-c2ccccc2)cc1)NCC(=O)N1CCC[C@H]1C#N 36310879 AOYYAWFDWQGJIA-NRFANRHFSA-N 404.514 3.565 30 1 HHEF N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1 53122811 RPBDTRSLAXVOEM-UHFFFAOYSA-N 408.445 3.614 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc3ccccc3n2c1 587890730 BTDZOCKNMFRHNV-UHFFFAOYSA-N 409.276 3.900 30 1 HHEF O=C(O)CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1 653701101 WXMZYYVZJWORTH-UHFFFAOYSA-N 407.511 3.774 30 1 HHEF CCOC(=O)C(C#N)(Cc1cc(OC)cc(OC)c1)Cc1cc(OC)cc(OC)c1 12480591 HTXMZVJFAJCANG-UHFFFAOYSA-N 413.470 3.579 30 3 HHEF CC(C)(C)C(=O)C[N@@+]1(C)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 253686552 XGZBYKQDOKYZIP-ZTOMLWHTSA-O 420.577 3.790 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1[N+](=O)[O-] 587878349 YUDDXGUIWUGHDT-UHFFFAOYSA-N 407.253 3.929 30 1 HHEF CC1(C)CCC[C@]2(C)[C@@H]1[C@H]1C[C@@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 2356773265 VCZAUCNWDHERIU-ABLJDWRBSA-N 414.542 3.933 30 1 HHEF Cn1ccc2c3nc4cc(Br)ccc4c4c3c(c(=O)c-2c1)[N+](C)(C)CC4=O 5811292 ZIWIGKBGIBUCJC-UHFFFAOYSA-N 423.290 3.717 30 1 HHEF biogenic,in-vivo CN(C)[C@@H](Cc1c(Cl)cccc1Cl)N/C(=N\c1ccc(C#N)cc1)NC#N 19320553 CTXKRDCBIXHBQO-SFHVURJKSA-N 401.301 3.643 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3cccc(Cl)c3)[C@H]2F)C1=O 53199410 SVXUKPMDYLXPHR-MSOLQXFVSA-N 406.816 3.638 30 1 HHEF COc1cc(NS(=O)(=O)c2cccc([C@H](C)C#N)c2)ccc1-n1cnc(Cl)c1 103235405 VXCTXBILYZHROO-CYBMUJFWSA-N 416.890 3.962 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C2CCN(S(C)(=O)=O)CC2)cc1 587919628 RJNGJNIRPYMNBJ-UHFFFAOYSA-N 403.931 3.887 30 1 HHEF CC1=C(C(=O)OCc2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 1857774352 GSBYCTKVFFZRQB-OAQYLSRUSA-N 419.437 3.701 30 1 HHEF CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cc1 29038030 XNUPVUIWOKTWNU-RBUKOAKNSA-N 420.513 3.612 30 1 HHEF COCCC/N=C/C1=C(O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 103537327 AIAKJTIXSNBIEI-RGVLZGJSSA-N 410.492 3.571 30 1 HHEF CCNC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@@H]1C#Cc1ccccc1 169715338 ZJUMAPSSLCUHBA-FCHUYYIVSA-N 414.505 3.856 30 1 HHEF CCN(CC)CCn1c(C[C@@H]2C[C@H]3CC[C@H]2C3)nc2cc(/C=C/C(=O)NO)ccc21 253778669 JKSYLHAZXRHNDG-ZEUQKSNPSA-N 410.562 3.875 30 1 HHEF O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C/C1=C\c1ccccc1 653729311 IGVCBUFJKDIFNJ-ZKAOPGHISA-N 415.533 3.848 30 1 HHEF Cc1c(F)ccc2c1[C@](C)(c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1)NCC2 962296411 GQZIDAYWHNZQJR-JOCHJYFZSA-N 405.433 3.696 30 1 HHEF CC(=O)N=C1C=C(C)C2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(C)=C1 962696191 KGCGJWFASVESNL-KKFHFHRHSA-N 410.367 3.532 30 1 HHEF CCC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2 2356673219 JMOWSBJENQPPHA-WDWISWPDSA-N 404.459 3.559 30 1 HHEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H](/C(=C\C[C@H]2OC2(C)C)COC(C)=O)[C@H]1C(=O)OC 38559074 IUVFOVFYOYFLRB-NVYBODGISA-N 406.519 3.737 30 1 HHEF COc1ccc(-c2n[nH]c3ccnc(-c4cccc(/C(O)=N/CCO)c4)c23)c(C)c1 82079040 CQGVZXHDTBTYEB-UHFFFAOYSA-N 402.454 3.906 30 1 HHEF 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](O)CCCO)C1 85544878 PJPMWSOGDJOBPG-UWQKLZMVSA-N 403.607 3.697 30 1 HHEF biogenic,in-vitro N#CC1(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1 118398265 XFKSYGFIGZCVDN-QGZVFWFLSA-N 408.412 3.591 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc[nH]c2c1 587889490 XSGOVESSXFKJMV-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF COC(=O)C1=CC(C)(C)C[C@H](CCCC[C@@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772587507 TUAONLHRCOKHTO-IYBDPMFKSA-N 418.530 3.976 30 1 HHEF CC(C)=CCCC(C)=CCOc1ccc(C[C@H]2C(=O)N(O)[C@@H](C)C(=O)N2O)cc1 2356424571 WCYBTDMAWAVVIW-PXNSSMCTSA-N 402.491 3.507 30 1 HHEF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(/C(N)=N/O)(C3)C2 29126162 QGTLXYMZZZDJFY-XFVFRGDESA-N 405.926 3.555 30 1 HHEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(CC)n1 82071821 FHJRTWKAZMYALG-GOSISDBHSA-N 416.568 3.694 30 1 HHEF COCc1nnc(-c2cccc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)[nH]1 150277603 CBBMIAYMVWSUMO-UHFFFAOYSA-N 401.470 3.510 30 1 HHEF CC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)C1 221857503 KIHYLUMHUBEWTM-LJHODMEESA-N 412.925 3.564 30 1 HHEF Cc1cc(C#Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1[N+](=O)[O-] 587262368 QRYDUFUNFUOWFB-UHFFFAOYSA-N 407.385 3.955 30 1 HHEF CCOC1=C/C(=C/NNc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)C=CC1=O 13119035 VEZIKMVZOYCLEU-NTCAYCPXSA-N 410.499 3.937 30 3 HHEF CCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C 28710453 LBPVMJNINHANJR-UHFFFAOYSA-N 407.448 3.688 30 1 HHEF CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O 96941765 MOYJDVLMCUPZOS-NNWRFLSQSA-N 422.525 3.674 30 1 HHEF C[C@H](Cc1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@@H]4C3)nc2)cc1)NC(=O)C1CC1 169706458 ZEAZTDRSUQOEKJ-DQMJNTIXSA-N 414.553 3.570 30 1 HHEF N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2 230584066 STALUGJGAYBZIU-UHFFFAOYSA-N 408.417 3.767 30 1 HHEF in-vitro Cc1cc([C@@H]2C[C@H]2C#N)n2c(=O)cc(Cn3nc(C(F)(F)F)cc3Cl)nc2c1 1772583952 XSISCWOKUQLCCR-CMPLNLGQSA-N 407.783 3.547 30 1 HHEF N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5ccoc5)cc4c32)CC1 1772588119 RESWUTKQAGEXBY-UHFFFAOYSA-N 403.417 3.504 30 1 HHEF CCCCOC(=O)[C@@H](CC(=O)C=Cc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1 2356637590 XCQAASSXTXUNAU-QGZVFWFLSA-N 414.454 3.684 30 1 HHEF CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1O 13832182 BTEIBUYZHNKENM-AEFFLSMTSA-N 403.265 3.920 30 1 HHEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@H]3[C@H]2F)cc1C 53006953 QBPWIGRYEUZPFF-VQTJNVASSA-N 400.425 3.601 30 1 HHEF N#C[C@H]1[C@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95898047 OSGUSCSJMGIYLG-FKBYEOEOSA-N 402.429 3.772 30 1 HHEF O=C(/C=C/c1cc(O)ccc1O)c1cccc(NS(=O)(=O)c2cccc(O)c2)c1 138091954 GMSZNHUUZKSFEK-VQHVLOKHSA-N 411.435 3.500 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C[C@@H]3[C@@H]4O[C@]4(C)C[C@H]3[C@@H]2C(C)C)cc1O 238730859 GPZIGOZSFPWYLD-VHTNKRHXSA-N 404.503 3.537 30 1 HHEF COC(=O)C(=NNc1ccccc1OC)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587511353 PBWCTMZAWCTLMV-XMMPIXPASA-N 422.481 3.939 30 1 HHEF O=C(O)CCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881773 AXJYZYMXOYQTEU-UHFFFAOYSA-N 420.292 3.947 30 1 HHEF CCOC(=O)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885986 HSEKNLCYZKFRFE-UHFFFAOYSA-N 420.292 3.646 30 1 HHEF COC(=O)C1=CC(C)(C)C[C@H](C/C=C/C[C@@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772581603 UXVIITRHZWCILK-COAGQGPPSA-N 416.514 3.752 30 1 HHEF C=C1CCC=C(C)CC[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)[C@@]1(C)C(=O)OC 2356788734 CJTCQMKZNHHWPG-DPLHUUCSSA-N 422.562 3.870 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95897525 KVLHDRLTOSZCLN-RBZQAINGSA-N 402.469 3.595 30 1 HHEF N#CC1(NC(=O)Cc2nnc(Cc3nc4c(-c5ccccc5)cccc4s3)o2)CC1 149869747 OBDGLUFCKUCTHP-UHFFFAOYSA-N 415.478 3.652 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253637011 ADZYJDJNIBFOQE-IUCBARGOSA-N 400.515 3.993 30 1 HHEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@H](c1ccc(F)cc1)N[C@@H]2c1ccc(F)cc1 253673246 GIYLLADJPNKWNR-CADBVGFASA-N 400.498 3.956 30 1 HHEF C[C@@](C(=O)O[C@H]1C[N+]2(CCCC#N)CCC1CC2)(c1ccccc1)N1CCCCC1 73160020 FNBHAPOWAKDVPI-CYLKOEIPSA-N 410.582 3.844 30 1 HHEF CC(=O)C1=C(C)N(c2ccccc2)[C@@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@]312 102961962 WNJKIAOBXMSRGK-JWQCQUIFSA-N 413.429 3.506 30 1 HHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(OC(F)F)cc1 103199195 WDXHBXCFTCXCBX-BXBKDCBCSA-N 424.469 3.963 30 1 HHEF C[C@H](NC(=O)CC#N)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709534 ZNEYDALUZSIFMV-JTSKRJEESA-N 420.513 3.619 30 1 HHEF COc1ccc(Cl)cc1C#Cc1c(Br)cc2c(c1C(=O)O)OCCO2 587902623 IVYVWBAWNNMNAG-UHFFFAOYSA-N 423.646 3.980 30 1 HHEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccccc1C 96272711 WJEWLIRDCSZGBL-UHFFFAOYSA-N 401.488 3.837 30 1 HHEF N#Cc1cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2cc1C#N 587117567 FNZWJDCWINLSPB-UHFFFAOYSA-N 409.169 3.527 30 1 HHEF C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)C[C@H]1C(F)(F)F 1857568569 NYWJEMJBELWPQQ-CRAIPNDOSA-N 405.355 3.709 30 1 HHEF COc1ccc([C@H]2C(C(=O)OCc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 1857765337 NNSXAMGOEDNYSO-QFIPXVFZSA-N 404.466 3.802 30 1 HHEF CN1CCCN(c2ccc(C#N)c(CN3CCN(c4ccc(Cl)cc4)CC3)c2)CC1 1911579344 UHYZORXSZSWFJP-UHFFFAOYSA-N 423.992 3.676 30 1 HHEF N#Cc1cccc(OCC(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)c1 29041658 GYOCQXVVGOKQNM-UHFFFAOYSA-N 414.450 3.551 30 1 HHEF CC1(C)OC(O)=C2C1=NC1=C(C(=O)COC1)[C@@H]2c1ccc(F)c(Br)c1 40617225 KEPPOWJVOYYEID-ZDUSSCGKSA-N 408.223 3.558 30 1 HHEF CNCCCO/N=C1\CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@H](CO)[C@H]2C1 49802446 KKFVNVRNURYLRP-UFWCIAOLSA-N 404.595 3.799 30 1 HHEF C=CCOc1cccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2ccco2)c1 169688987 BNXXZYKYWGDXGW-VQTJNVASSA-N 405.406 3.589 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC(=O)[C@@H]1C(C)(C)CCC[C@]12C 2356599876 PJDYLLGHZPPGCW-PNJWGLBASA-N 406.519 3.762 30 1 HHEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(=O)O)C1=O 102820376 NNDNTSLKXNJKMJ-LAHPKLRZSA-N 401.503 3.697 30 1 HHEF N#Cc1ccc(OCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 587190725 OJNMQVRAOQULOU-UHFFFAOYSA-N 410.602 3.667 30 1 HHEF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587194439 SXYZJIKYSFSQIY-ZDUSSCGKSA-N 411.428 3.971 30 1 HHEF CCOC(=O)[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729563 CXJXTNOWNUWWCM-YUNKPMOVSA-N 417.278 3.801 30 1 HHEF C[C@H](NC(=O)CC#N)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1 1772643899 MAFXEMMIVCOEHE-KRWDZBQOSA-N 417.509 3.765 30 1 HHEF CCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 96939263 CHQRAVHDDOGPKV-PKNBQFBNSA-N 408.568 3.561 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCCC4)C3)n2)cc1 113409576 NXERVYFKUUVHNQ-LJQANCHMSA-N 402.542 3.714 30 1 HHEF CC(=O)c1ccc2c(c1)[C@](CC#N)(c1ccco1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637284 RFTJOVAJQIPHGO-FDDCHVKYSA-N 424.453 3.886 30 1 HHEF Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1 1772620935 KNWOAZHYCZKDMV-UHFFFAOYSA-N 421.413 3.799 30 1 HHEF C[C@]1(C=O)C=CC(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356403304 FMPMGORTBBATND-SJJRLVBPSA-N 424.537 3.818 30 1 HHEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1CCCOC(C)C 13817253 BYSCLHCVWOKDBV-QHCPKHFHSA-N 403.519 3.865 30 3 HHEF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(F)cc2)C3=O)C(=O)O1 4837705 HHJHQZJCIIREBS-DGKKPVBHSA-N 422.456 3.890 30 1 HHEF CCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 38192627 FFXUDLUXUIJFSS-NTCAYCPXSA-N 406.530 3.682 30 1 HHEF Clc1ncc(I)c2[nH]c(C=NOCc3ccccc3)nc12 587190272 MEUVNAKXLCPLED-UHFFFAOYSA-N 412.618 3.767 30 1 HHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N1CCCC1 587880791 CLCCRYDTMMYHIG-UHFFFAOYSA-N 402.325 3.886 30 1 HHEF CN1CCc2c(Br)cccc2[C@@]12C=CC(=O)c1nc(C(F)(F)F)[nH]c12 963280779 OVEODCKRPPUMCL-MRXNPFEDSA-N 412.209 3.675 30 1 HHEF C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1 13118625 KKOZQSVENTXASU-XXBNENTESA-N 424.449 3.568 30 3 HHEF Cc1ccc([C@@H]2C/C(=N\N3C(=O)CNC3=S)[C@H](C)[C@@H](c3ccc(C)cc3)N2)cc1 169313145 STIVZCIXOVBRAW-FNANNKMASA-N 406.555 3.788 30 1 HHEF C#CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587333321 CLVHUAMYNIBNEB-RCZVLFRGSA-N 413.404 3.766 30 1 HHEF CC(C)c1ccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 2356691888 AENGDPCNDUVLQC-VWLOTQADSA-N 414.509 3.768 30 1 HHEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]46[C@H]([C@H]2[C@H]1[C@@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]36)N(O)C5 2356868586 XDMYKFUDHODJSJ-UHRDTYBTSA-N 413.558 3.707 30 1 HHEF CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 864375 MVBXHMPGMKYCAA-VXNXHJTFSA-N 407.466 3.814 30 3 HHEF 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)/C(C)=C\C 39011386 ICWOSXWEMHFBGY-XWLLQEJUSA-N 418.530 3.988 30 1 HHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@H]1CO 95567637 FSPATWAOIFILJZ-QFZRFWILSA-N 401.510 3.726 30 1 HHEF CC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\NC(N)=S)C[C@H]21 473111246 ADKUOBXDPHOVAK-NFUBYCGNSA-N 414.619 3.951 30 1 HHEF O=C(N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1cccc(F)c1 1857613162 MGBKTOGBTWVMGA-IBGZPJMESA-N 418.346 3.887 30 1 HHEF CCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O 2356714580 CGOXFFKMBCLFFL-GXJJEBCYSA-N 405.535 3.703 30 1 HHEF C=CC(C)(C)c1c(O)c(C[C@@H](O)C(=C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12 15256051 WMHKGGITIQNIDV-CQSZACIVSA-N 412.438 3.712 30 1 HHEF biogenic C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C4CCCCC4)CC3)[C@@H]2CC1 141174130 JSBMTSVNKOOLTP-KHYBCURKSA-N 416.606 3.772 30 1 HHEF CNc1nc(Nc2cc(OC)c(C(=O)N3CC[C@@H](C#N)C3)cc2Cl)ncc1Cl 149639026 AYVFLSNQXLUCQJ-JTQLQIEISA-N 421.288 3.563 30 1 HHEF Cc1ccc(-n2c(O)c(/C=N/N3CCCC[C@H]3c3cccnc3)c(=O)[nH]c2=S)cc1 169693150 JEORBWBYGUJOEK-OEBVFIGYSA-N 421.526 3.865 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)c(C(=O)O)c1F 587893904 JKJZIGXZUULCPC-UHFFFAOYSA-N 415.635 3.590 30 1 HHEF COc1ccc(NS(=O)(=O)c2ccc3nc(C#Cc4ccccc4)[nH]c3c2)cc1 587953648 ONWJIMGPWYYWOJ-UHFFFAOYSA-N 403.463 3.772 30 1 HHEF C=CCn1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc2cc([N+](=O)[O-])ccc21 653905198 PVCBUKNXLNINRC-UHFFFAOYSA-N 419.485 3.740 30 1 HHEF N#Cc1cccc([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962972343 IHXBNWHLVVISBG-DYVFJYSZSA-N 416.733 3.895 30 1 HHEF COC(=O)N1CC[C@@H](Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)C1 1772579869 RDNTXDBPUHOVAX-PKOBYXMFSA-N 418.501 3.964 30 1 HHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H]([C@H](N)[C@@H]1C#CC2)C(C)(C)O3 2356359940 VVYKSURRNSOQLI-YZUZVRNKSA-N 422.613 3.921 30 1 HHEF COc1cc(C[C@@H]2CC#C[C@H]3C[C@@H](CC[C@@H]3C)[C@H](O)C[C@H]2OC(C)=O)ccc1O 2356363846 NCASPTQJLARIGS-XXGRCNISSA-N 400.515 3.702 30 1 HHEF CC(=O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2356632259 YDJNVIWFYBBVAK-HQDGUDIDSA-N 400.515 3.561 30 1 HHEF N#Cc1ccc2c(c1)C(=O)c1c-2n(CCCN=[N+]=[N-])c(=O)c2cc([N+](=O)[O-])ccc12 28711237 KAMMDTWJOXJLIA-UHFFFAOYSA-N 400.354 3.693 30 1 HHEF C=C(C)CN(CC)c1nc(NCCCCCO)nc(Oc2ccc(OC)cc2)n1 82066616 KFHDJPJKDMBKJU-UHFFFAOYSA-N 401.511 3.649 30 1 HHEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1ccc(B2O[C@H](C)CC(C)(C)O2)cc1 963636444 QVXAUWBFWAZBDM-RJYGXOMWSA-N 423.362 3.801 30 1 HHEF COc1ccc(C(=O)/C=C/c2ccc(OCCCN3CCOCC3)c(OC)c2)cc1 1772588523 ALFHQRBQXLUACD-ONNFQVAWSA-N 411.498 3.701 30 1 HHEF CC(C)(C#N)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1 1857546321 UDHXHJAZPMOTOA-LBPRGKRZSA-N 418.328 3.658 30 1 HHEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)CC 2356578163 HENXYVXGJJPJMR-WIRGQOOTSA-N 404.503 3.845 30 1 HHEF CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O 2356607162 BYFBAJVBSPNIFS-TXXIPVIYSA-N 406.906 3.726 30 1 HHEF C=C1[C@@]2(C)C[C@@H]3[C@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@]3(O)C2 2356798746 SVIALEXDTCKIAX-ANQYYZLRSA-N 414.542 3.950 30 1 HHEF O=C1Nc2ccccc2/C1=N\N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 32695902 ZNYUHXNXWLSFHR-HRDZTEILSA-N 412.493 3.877 30 3 HHEF C=C(C)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)[C@H](O)Oc2cc(OC)c(OC)cc2-4)O1 1733354 FQWPFJMIQXANSW-NPMXOYFQSA-N 408.406 3.740 30 1 HHEF biogenic CCN1CC[C@H](CNc2cc(C)nc(/N=C(/N)Nc3cc(Cl)cc(Cl)c3)n2)C1 5807721 ZKAVBKHUFPXFIP-CYBMUJFWSA-N 422.364 3.904 30 1 HHEF O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1 7700876 WBOJNNWMYROAAD-JXMROGBWSA-N 419.399 3.839 30 1 HHEF Cc1cc(/C=C/C(=O)c2ccc(O[C@H](C)C(=O)O)cc2)cc2cc(C(=O)O)c(=O)oc12 96924063 YELWVUDTWUIBEN-ZHAHRWAOSA-N 422.389 3.548 30 1 HHEF COc1cc(C(=O)O[C@H]2[C@H](C(C)C)[C@H](O)C/C(C)=C/CC[C@@]3(C)O[C@H]23)ccc1O 238744488 FVUUXERWFLENPG-OVJQLFBNSA-N 404.503 3.847 30 1 HHEF COC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587730038 FETCIGFQAUITKZ-YUNKPMOVSA-N 417.278 3.801 30 1 HHEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ncc(I)cc12 587917880 UXYPUQIVUYQULP-UHFFFAOYSA-N 409.614 3.624 30 1 HHEF CC(C)C1=CC[C@H](Cn2cc(CNC(=O)OC(C)(C)C)nn2)[C@@]12C=CC(=O)CC2 653803288 LWRBSMYYLXHHFD-ZHRRBRCNSA-N 400.523 3.811 30 1 HHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 82231117 QMBGDWVVYSXZCH-MOBFDDKKSA-N 401.459 3.995 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95896084 MIPGRYJRHJYOOI-VXNXHJTFSA-N 402.469 3.595 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCc3ccc(F)cc3)nc2)cc1 142355911 OTGNEIYMDKAOKN-KRWDZBQOSA-N 403.457 3.662 30 1 HHEF N#Cc1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587109105 SICZUEQXFWRLOI-HNNXBMFYSA-N 420.416 3.979 30 1 HHEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)c3c(O)ccc(O)c32)N1 587834368 RRAZFAAVLMHBPE-ZRNGKTOUSA-N 404.235 3.530 30 1 HHEF CCOc1ccc(/N=C(\O)c2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2)cc1 4884229 BIERGPIPXNDYOI-UHFFFAOYSA-N 414.487 3.862 30 1 HHEF O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2Cc2ccc(F)c(F)c2)cc1 40410645 QKRZDRHJZWTKRQ-OAQYLSRUSA-N 423.419 3.654 30 1 HHEF COCCCn1c(CN2C(=O)/C(=N/OCC3CC3)c3ccccc32)nc2ccccc21 43009207 UXTQDQVWQRDHGW-WNAAXNPUSA-N 418.497 3.750 30 1 HHEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@@]12O[C@@H]1CCC2=O 254081121 XMCIJGUGZUPBQT-HILLUGEDSA-N 412.526 3.931 30 1 HHEF CC1(C)CC(N2CCCCC2)=C/C(=N\[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1 377815859 OHTDXSAFYXPXKY-KSWHBABSSA-N 401.507 3.620 30 1 HHEF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586934541 BCQJLCJVOUUANT-HNNXBMFYSA-N 420.947 3.861 30 1 HHEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c(Cl)ncnc21 587888340 LFPWSXQGNFDNQY-UHFFFAOYSA-N 407.688 3.639 30 1 HHEF CCOC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893779 CWEKOQKOGAYODB-UHFFFAOYSA-N 422.283 3.949 30 1 HHEF C=C(C)[C@@H](O)Cc1cc(/C=C/C(=O)c2cc(C[C@H](O)C(=C)C)c(O)cc2O)ccc1O 14780737 GWJIZVWOYOQPRR-QBWGQLFRSA-N 424.493 3.659 30 1 HHEF COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1 28100950 REPFJMCRPKRDTP-CQSZACIVSA-N 410.861 3.711 30 1 HHEF CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)cc2)CC1 28958236 HXPGIFNJRCZIFJ-UHFFFAOYSA-N 416.573 3.687 30 1 HHEF COc1ccc(NC(=O)[C@@H](C)N2Cc3ccc(-c4ccc(C#N)cc4)nc3C2=O)cc1 82083581 DMEVHPFJQGUBSO-OAHLLOKOSA-N 412.449 3.612 30 1 HHEF CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1[C@H]2CN(CCC#N)C[C@H]21 148078775 KDOIHHOSORYEFQ-UOIKSKOESA-N 404.440 3.686 30 1 HHEF N#Cc1cc(Br)c2[nH]c(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)nc2c1 587091392 FGNXBQAYIZZCOM-UHFFFAOYSA-N 415.129 3.531 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc[nH]c12 587886583 MFXGKZLFRUETLJ-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c4c(c(O)cc3oc12)O[C@@H](C(C)(C)O)C4 1772621259 ZTIFQHRTJUMBCM-OAHLLOKOSA-N 412.438 3.601 30 1 HHEF C=CCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356864464 VVAMDGJGTZXPLE-JTHBVZDNSA-N 405.631 3.539 30 1 HHEF Cc1ccc(C(=O)Nc2cc(C(=O)N(C)C)cc(-c3ccc(C(=O)NO)cc3)c2)cc1 16051592 DOPFUKKMSDUVTQ-UHFFFAOYSA-N 417.465 3.735 30 1 HHEF in-vivo O=[S@]1O[C@H](c2ccccc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 26006867 OLIQJKKFJSYEAY-COLOXBMXSA-N 410.282 3.847 30 1 HHEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)Cc1ccccc1 95871691 NETCSZGEHZWZHP-OYRHQHFDSA-N 400.453 3.914 30 1 HHEF COc1ccc([C@H]2C=C(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)NO2)cc1 587891320 YIUVGVFAPRXDQW-HXUWFJFHSA-N 417.292 3.824 30 1 HHEF N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12 653878777 NVQHPXFBRBZDCK-UHFFFAOYSA-N 422.536 3.716 30 1 HHEF COc1cc2c(cc1OC)[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)o1)N(C)[C@H](C)C2 962639488 WHHZVUZHEKBPQU-SZNDQCEHSA-N 413.323 3.562 30 1 HHEF CC(C)=CCOc1ccc(C2=C(O)C(=O)C(c3ccc(O)c(O)c3)=C(O)C2=O)cc1 2356844012 NRPRMMJVELYVJP-UHFFFAOYSA-N 408.406 3.833 30 1 HHEF CC(=O)O[C@H]1C[C@H]2[C@@H](CN(C)C)C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@@]12C 140506638 YRFDPBHMYDNGHG-BHEXOCEYSA-N 419.562 3.652 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccc3[N+](=O)[O-])cc2)nc1C 1857560659 GCWOLFGDHXZVEH-AFUMVMLFSA-N 418.482 3.634 30 1 HHEF CCN(CC)CCn1c(C[C@@H]2C[C@H]3CC[C@@H]2C3)nc2cc(/C=C/C(=O)NO)ccc21 72120400 JKSYLHAZXRHNDG-UOKUSHGXSA-N 410.562 3.875 30 1 HHEF CCC(O)(CC)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72182400 ZXQYASPNKMJWQO-GOSISDBHSA-N 416.470 3.613 30 1 HHEF C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCCCC2)n1 1857562812 JTXNQGFYWXLMLJ-UHFFFAOYSA-N 424.526 3.757 30 1 HHEF N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)cc1 2356302578 ZHUFCBYMDBQNRK-GGAORHGYSA-N 410.477 3.522 30 1 HHEF C=C1O[C@@H]2C3=C(C)C(=O)O[C@]3(OCC)C[C@@H]3CC[C@H](OC(=O)C(C)=CC)[C@H]1[C@@]32C 2356374297 SITHPLIOHNNOPS-BQLROHOASA-N 402.487 3.819 30 1 HHEF CN(/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1)C1=NCCN1 28888907 RJONEYLWTIRFHR-FOKLQQMPSA-N 421.726 3.906 30 1 HHEF O=S(=O)(c1ccccc1)c1ccc(-c2nnc(S)n2/N=C/c2ccco2)cc1 43020515 PJZPXZFJGDSZRZ-DEDYPNTBSA-N 410.480 3.542 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCCC1 95603386 MIPGRYJRHJYOOI-KMDXXIMOSA-N 402.469 3.595 30 1 HHEF C[C@H](Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1)NC(=O)c1cncs1 113238833 UPBFWDOMNZOXKK-MRXNPFEDSA-N 418.522 3.625 30 1 HHEF Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@@H]65)[C@H]4C3=O)o2)c([N+](=O)[O-])c1 169691702 CTGCQGJXOKAURK-QBQCMRHESA-N 417.421 3.550 30 1 HHEF COc1cc2c(cc1CN[C@H]1CC[C@H](O)CC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 253669813 VUOMCYBVXLTIPV-MXVIHJGJSA-N 414.509 3.921 30 1 HHEF CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 255283652 YDJNVIWFYBBVAK-LMMYCNHLSA-N 400.515 3.561 30 1 HHEF C[C@@H]1CN(c2cc(F)ccc2C#N)C(=O)c2cc(COc3ccc(Cl)cn3)nn21 473084236 RCDQKVBDSTXSDA-GFCCVEGCSA-N 411.824 3.743 30 1 HHEF N#Cc1nc(Cl)cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12 586958702 HRZCQFDZANKVBZ-DEOSSOPVSA-N 423.723 3.986 30 1 HHEF COC(=O)c1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587571218 PQNDRNBFVMHQOG-RDPSFJRHSA-N 415.401 3.950 30 1 HHEF CN(C)CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884090 FJOJGSQCXWAUCJ-UHFFFAOYSA-N 417.336 3.838 30 1 HHEF CC(=O)Oc1cccc2c1[C@@H](OC(C)=O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1 27647603 KYFJNNRVMGUQKA-DNVJHFABSA-N 418.401 3.775 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2ccnc(Oc3ccc(SC)cc3)c2)CC1 72103220 FZXURAOZHLHSKL-QOCHGBHMSA-N 401.488 3.617 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@H](O)CO)[C@H]2/C=C\C#Cc1ccc(C(C)(C)C)cc1 73096211 PQDOZVQHUBAOLM-ZHXHVXOESA-N 406.522 3.936 30 1 HHEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(O)cc5)CC4)[C@H]3C[C@H]12 82051559 XBHYEJYPVMKOFF-FYEJASGKSA-N 410.558 3.828 30 1 HHEF CC1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)CC1 82139742 PZTJHXBQEXGGRW-UHFFFAOYSA-N 420.492 3.789 30 1 HHEF COc1ccc(-n2nc(SC)c3c(N/N=C/c4cccc(O)c4)ncnc32)cc1 84738705 OQYLNPMVJBPYHK-FOKLQQMPSA-N 406.471 3.698 30 1 HHEF N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1 149903583 FLOXZVXVABEMEB-KRWDZBQOSA-N 406.364 3.604 30 1 HHEF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(C#N)c3)cc1[C@]21N=C(N)N(C)O1 169700339 OVVSVXIIIOKEED-PBSMCPNCSA-N 420.488 3.840 30 1 HHEF C=C[C@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238757574 OJKYJWDFFASHGX-YOOCQZJISA-N 412.486 3.614 30 1 HHEF Cc1ccc2c(c1)[C@]1(c3ccsc3CCN1Cc1cccn1C)[C@@H]([N+](=O)[O-])C2=O 962371991 IQFHMYOMPJINBF-FCHUYYIVSA-N 407.495 3.539 30 1 HHEF COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=NOCc3ccccc3)c2c1 1857567350 AKMAHEBWYYMSMF-RIEVBORMSA-N 417.509 3.944 30 1 HHEF CC(C)(C)c1cc2c(N/N=C\c3cccc(CN4CCOCC4)n3)ncnc2s1 40393248 SZMFMOLQUJYAIK-MSXFZWOLSA-N 410.547 3.662 30 1 HHEF N#C[C@@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883897 CWDQRGFSVKEEIR-QGZVFWFLSA-N 415.276 3.786 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C[C@@H]3[C@H](C[C@]4(C)O[C@H]34)[C@H]2C(C)C)cc1O 2356379732 GPZIGOZSFPWYLD-WDUUMWFQSA-N 404.503 3.537 30 1 HHEF 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CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cncc(-c3ccccc3)n2)c1 96937934 CQVOELRYLBGVRX-LQKURTRISA-N 412.453 3.952 30 1 HHEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)c(F)c1F 101702130 MUYIQGWTQXWCKY-CHHVJCJISA-N 405.328 3.825 30 1 HHEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc2c(c1)OCO2 103174621 PWTRPFYOHPANOZ-UTKZUKDTSA-N 409.394 3.643 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@H]1C[C@@H]1C(=O)O 587879242 NBVUCWAJSSQQJS-MSOLQXFVSA-N 402.277 3.892 30 1 HHEF CCO/C=C(\C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)C(F)(F)F 587891070 MBUWDOQGBGGULZ-ZRDIBKRKSA-N 408.203 3.707 30 1 HHEF CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OC[C@H](O)CO 1857551146 NVLAJKWLQGAHLT-YPAWHYETSA-N 418.615 3.866 30 1 HHEF COc1ccc(CCNC(=O)c2nc(C)sc2-c2ccc(C#N)cc2)cc1OC 1857580067 RZRWCSFIGGNROG-UHFFFAOYSA-N 407.495 3.980 30 1 HHEF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C#N)c1)c1ccccc1 2356824745 GYGMIWBOBJSILM-JTAQYXEDSA-N 403.530 3.527 30 1 HHEF CCNc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2 28963226 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CC1=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@@H]([C@H]2C(C)(C)[C@H]3CC[C@@]2(C)O3)C1 2356613116 AJGBZQHTAQMBCJ-FEMJTRJBSA-N 414.542 3.864 30 1 HHEF COC(OC)=C(CO)[C@@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356732495 UGMWRFLQZPETPD-IFJSUOHDSA-N 404.547 3.554 30 1 HHEF O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N\OCc1ccc(C(F)(F)F)cc1 6476224 ZCXFSGQWTAFNFC-DFFKPBPHSA-N 416.399 3.923 30 1 HHEF COc1ccc(OC)c(-c2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 7992397 KSGHONUDPOPJAA-HZHRSRAPSA-N 410.495 3.992 30 1 HHEF O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@@H](CS)Cc1cccc2ccccc12 13449872 LIVQWWDDXDIIJD-MRXNPFEDSA-N 401.509 3.814 30 1 HHEF CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)[C@@H]3CCOC3)s2)cc1 28953118 CCXBBKQXNBWNAW-HZPDHXFCSA-N 400.500 3.615 30 1 HHEF C=CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82208463 QOUOSNKKJUBYLE-LJQANCHMSA-N 414.465 3.569 30 1 HHEF C=C(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 100880115 AQESDYHCPQZRRJ-LJYZBVLISA-N 400.478 3.696 30 1 HHEF CN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1 169339868 RZVKMFXUYZNNJN-UHFFFAOYSA-N 416.308 3.944 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(O[C@H](C)CC(F)(F)F)nc2)cc1 169706412 CYWUABTXXFSFKH-HUUCEWRRSA-N 405.420 3.663 30 1 HHEF COC1CCC2(CC1)Cc1ccc(C#Cc3ccccc3)cc1[C@@]21N=C(N)N(C)O1 201237969 JKPLSWCUGWTDRH-MTQWGCILSA-N 401.510 3.562 30 1 HHEF COc1cc2c3c(c1)O[C@@](CC#N)(C1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C2)C3=O 587437461 IMMXHVCLBPRTPY-SBUREZEXSA-N 412.486 3.742 30 1 HHEF COC(=O)c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccc([N+](=O)[O-])cc3)o2)cc1 1857607717 KEARZOFLJNEOBN-CIAFOILYSA-N 424.438 3.962 30 1 HHEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CN(C)C)C(=O)O[C@H]2C=C(C)CCC=C(C)CC[C@@H]2O[C@]21C 2356691840 YRFDPBHMYDNGHG-NDYADZETSA-N 419.562 3.652 30 1 HHEF C=C(C)[C@@H](O)Cc1cc(C=CC(=O)c2cc(C[C@@H](O)C(=C)C)c(O)cc2O)ccc1O 2356694759 GWJIZVWOYOQPRR-XZOQPEGZSA-N 424.493 3.659 30 1 HHEF CC(C)[C@H](NC(=O)[C@@]1(CS)CCc2ccccc2C1)C(=O)OCc1ccccc1 26172140 LWOYHHPBXORNSE-URXFXBBRSA-N 411.567 3.976 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(OC)cc2)nn1C 103167144 KYAKYTFTBNSVRI-NJNXFGOHSA-N 423.469 3.507 30 1 HHEF CCN(CC)S(=O)(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587066480 CEPIUZGIRDDZQH-UHFFFAOYSA-N 401.919 3.955 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc(C(=O)O)ccc2c1 587887972 FBADOTAYXWFDEG-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 2356422046 CSKJIGAKZXQTFO-WYIWGDKMSA-N 418.486 3.623 30 1 HHEF C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc(OC)c(OC)c(OC)c3)O[C@]2(OC)CC1=O 2356462369 OWNOMYDKGUCRQF-KMHCDPRPSA-N 418.486 3.623 30 1 HHEF CCOCN1C2=C(C(=O)Nc3sccc3Cl)C(=O)CCN2c2ccc(F)cc21 13817235 UVLVIVMKAJQOQN-UHFFFAOYSA-N 421.881 3.984 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95898226 POAXSVANNSAIAV-ZLNRFVROSA-N 408.523 3.685 30 1 HHEF COc1cc(/C=C/C(=O)NO)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 96938628 FMGGIGAJPRYKFD-XVNBXDOJSA-N 411.241 3.538 30 1 HHEF 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N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(OC3CCC3)n2)c1 299869009 SYJRRKLEZAGNOV-UHFFFAOYSA-N 405.502 3.601 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2[C@@]32CO2)O1 1772577010 JSZISECBWYAATI-ZAHKBLQYSA-N 408.450 3.746 30 1 HHEF C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1cccc(O)c1n2C 2356544015 YYNMCGCOJLTCKR-SFHVURJKSA-N 409.482 3.797 30 1 HHEF N#Cc1ccc(CN2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1 3956070 VGJSWDDTANDUTJ-UHFFFAOYSA-N 409.555 3.625 30 1 HHEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](CO)N(C(=O)NC3CCCC3)[C@H]2C#N)cc1 95797628 SBRWHQHDZKSYKY-ZRBLBEILSA-N 405.498 3.667 30 1 HHEF CC(=O)N(c1ccccc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118355932 GEQGJFGIEUWRBT-UHFFFAOYSA-N 411.502 3.899 30 1 HHEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3Cc4c(cc(O)c5c4C[C@@H](O)CC5=O)O[C@@]3(C)CC[C@@H]12 473130765 LLZGCNVJOFHLTD-TWJITQDPSA-N 410.510 3.773 30 1 HHEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)c3c(O)ccc(O)c32)N1 587834363 RRAZFAAVLMHBPE-HOGDKLEQSA-N 404.235 3.530 30 1 HHEF CC(C)Oc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877819 HWDYSJBZECIZGY-UHFFFAOYSA-N 406.313 3.655 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C1(C(=O)O)CC1 587879540 SUDIODZLLALMEK-UHFFFAOYSA-N 402.277 3.820 30 1 HHEF N#Cc1cc(Cl)c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2c1 587890716 RTPCIUHJECIUNI-UHFFFAOYSA-N 417.683 3.877 30 1 HHEF COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905348 RJTQWANQEPHQMW-HXUWFJFHSA-N 410.857 3.549 30 1 HHEF CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)CCc1ccccc1 13861172 MRMCDOJCJDRNSO-PCCBWWKXSA-N 415.555 3.708 30 1 HHEF CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40812331 NEFOAUFJRACOBK-HZPDHXFCSA-N 422.250 3.601 30 1 HHEF COc1ccc(-c2ccccc2[C@@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@H]2CO)cc1 95869364 SBRWHQHDZKSYKY-XPWALMASSA-N 405.498 3.667 30 1 HHEF C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1OC 103538483 IWLAJRBRYCHCCA-RIBQPWQFSA-N 405.252 3.717 30 1 HHEF CCc1c(N[C@@H](C2=NO[C@H](c3ccc(C#N)cc3)O2)[C@H](C)O)ccc(C#N)c1Cl 169700274 WKKOOWMSGNTRPO-VYAXVDJTSA-N 410.861 3.866 30 1 HHEF CCN(CC)CCNC(=O)c1cc(OC)ccc1C#Cc1cc(Cl)ccc1OC 587900703 PUEGTNXUCSQZAV-UHFFFAOYSA-N 414.933 3.829 30 1 HHEF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCC#N)cc1 4043421 IKXVAYFUXXEOOR-ICSRJNTNSA-N 414.868 3.667 30 1 HHEF C=CC[C@@H]1C=C[C@@H](ON=C(C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](CO)O1 254047090 KCMCPGGHWKQIKT-HUVFLSCGSA-N 413.562 3.884 30 1 HHEF Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)c(C)n1CCN1CCOCC1 473156067 SIZATSVFXDAZQI-BLOQEJBCSA-N 424.570 3.671 30 1 HHEF COC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587887143 BKRMOWMSJXHEMP-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Br)cc1O 587889225 HLWQNIBXQWGWCL-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF C[C@@H](O)c1c(COc2ccc(C#N)cc2)nnn1-c1ccc(C#N)c(C(F)(F)F)c1 1772597318 CRDNELWOFMKJHL-GFCCVEGCSA-N 413.359 3.662 30 1 HHEF CC=CC[C@@]1(C)OC(c2c(C)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)=CC1=O 2356506560 MGOOMSSDOYTKON-XMMPIXPASA-N 404.418 3.847 30 1 HHEF C=C1C(=O)[C@@]2(C)C(=O)O[C@@]34C[C@@H](C)C(C(=O)O)=C[C@H]3CCC[C@@H](C)C[C@@H](C)[C@@H]1O[C@@H]24 6030903 KQZIMLFKBWIOJJ-IFNFMTLLSA-N 416.514 3.694 30 1 HHEF in-vitro C=C1C(=O)[C@@]2(C)C(=O)O[C@@]34C[C@@H](C)C(C(=O)O)=C[C@@H]3CCC[C@H](C)C[C@@H](C)[C@@H]1O[C@@H]24 6037583 KQZIMLFKBWIOJJ-OWPBYRDUSA-N 416.514 3.694 30 1 HHEF in-vitro CSc1ccc(-c2c[n+]([O-])ccc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28897986 VCBDFTWLPGEPSD-AEFFLSMTSA-N 417.481 3.868 30 1 HHEF COc1cc2c(cc1CN[C@H]1CC[C@H](O)CC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 101148537 VUOMCYBVXLTIPV-BGYRXZFFSA-N 414.509 3.921 30 1 HHEF O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1 138008464 COFOYZWUANCEAZ-ONNFQVAWSA-N 411.435 3.500 30 1 HHEF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OCC(C)C)ncc3C#N)C2)cc1 169709829 BLSPXZJXPDQYAP-HTAPYJJXSA-N 422.529 3.843 30 1 HHEF CC1=CC(=O)[C@H]2C(CO)=CC[C@H]3[C@@H]([C@@H](C)/C=C\[C@H](O)C(C)(C)O)CC[C@]3(C)C[C@H]12 198877797 XNUYGVJVLYMPBR-HMRCBIGLSA-N 402.575 3.817 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(CCO)c[nH]c2c1 587885517 MINNRTPIYMEFNP-UHFFFAOYSA-N 401.293 3.720 30 1 HHEF COC(=O)Cc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893849 GVCZKKSULXROMX-UHFFFAOYSA-N 408.256 3.558 30 1 HHEF C[C@@](O)(COc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857614802 BFNQHIJJIFTQCT-QGZVFWFLSA-N 400.303 3.624 30 1 HHEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)C[C@@]1(C)O[C@H]1CCC(C)=C[C@H]2O 2356686849 VPIUMLVOOPBMDL-UAZRRWTHSA-N 420.546 3.717 30 1 HHEF CCOCCC/N=C(\O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S@]2=O 5058565 LQRIKTCTEJVRHI-NDEPHWFRSA-N 400.500 3.565 30 3 HHEF CC(C)C#C[C@H](C(C)C)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 114711416 WPVYGMXCYKJHFS-XODKDNOYSA-N 421.541 3.947 30 1 HHEF CCOC(=O)C1=C(C(F)(F)F)N=C(C)[C@H](C(=O)OCC)[C@@H]1C#Cc1ccccc1 169715309 XVHPECQVFTXNHB-HOTGVXAUSA-N 407.388 3.688 30 1 HHEF Cc1cc(C)n(-c2cc(NN=Cc3cc(Br)ccc3O)nc(C)n2)n1 299811207 PBJUFDHSXJXULC-UHFFFAOYSA-N 401.268 3.502 30 1 HHEF CCNC(=O)/C=C\c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882309 UJOMNIUJIQJHKZ-FLIBITNWSA-N 415.320 3.853 30 1 HHEF Nc1ccnn1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884192 HXADXVACPAHYMY-UHFFFAOYSA-N 413.308 3.531 30 1 HHEF CCCCCC[C@H](C=CCC1=C(OC(C)=O)[C@@H](OC(C)=O)CCC1=O)OC(C)=O 2356523006 CMNJPOQNZUMCPC-NQIIRXRSSA-N 408.491 3.947 30 1 HHEF C=C(C)[C@@H]1C[C@H]2C(C)=C(OC(C)=O)[C@@H]1n1c(=O)c3cc4ccccc4cc3c(=O)n12 5757517 UJLCVYUXORRAHT-DZFGPLHGSA-N 402.450 3.845 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C=C(C)C(=O)C[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)cc1OC 13484598 CMIQPGGRXJWPOO-KJBBBAAKSA-N 416.514 3.952 30 1 HHEF biogenic COc1ccc(/C=C2\CN(C)Cc3c2[nH]c(=O)c(C#N)c3-c2ccc(OC)cc2)cc1 26735984 SJNWCMXOUUWCKT-LDADJPATSA-N 413.477 3.917 30 1 HHEF CCCSC[C@@](O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 28014580 YCVVXHMOGZOIAW-CYBMUJFWSA-N 400.344 3.952 30 1 HHEF COC(=O)c1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885452 JDWMFUSXTOXDMO-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF CCCS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896912 XBOPYDKQYSVYDA-UHFFFAOYSA-N 424.349 3.888 30 1 HHEF CC(C)=C1NC(=O)C(=C(C[C@@H](C[C@H](C)O)Nc2ccccc2)Nc2ccccc2)C1=O 1857643820 RJBULPYANXVLTP-FXAWDEMLSA-N 419.525 3.987 30 1 HHEF C=C(C)[C@H](O)Cc1cc(C=CC(=O)c2cc(C[C@@H](O)C(=C)C)c(O)cc2O)ccc1O 2356694756 GWJIZVWOYOQPRR-DHIUTWEWSA-N 424.493 3.659 30 1 HHEF C=C1CCC=C(C)CC[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)[C@]1(C)C(=O)OC 2356788737 CJTCQMKZNHHWPG-ZFGGDYGUSA-N 422.562 3.870 30 1 HHEF O[C@@H](CO/N=C/c1ccc(Cl)cc1)CN1CCN(c2ccccc2Cl)CC1 38811048 IAKCDZCRAWGHFD-ZMPUUUETSA-N 408.329 3.527 30 1 HHEF in-man Cc1cc(COc2ccc(N3CC[C@](C)(CC(=O)NO)C3=O)cc2)c2ccccc2n1 42891059 SMORGKKVUWCVPK-XMMPIXPASA-N 419.481 3.761 30 1 HHEF CCCc1c(O)ccc(C(=O)/C=C/c2ccc(OCOC)cc2OCOC)c1O 82149676 OXUZAFQPPDBLND-JXMROGBWSA-N 402.443 3.912 30 1 HHEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccnc2)cc(Cl)c1O 96913606 PTWMCEZRKXABKT-UHFFFAOYSA-N 410.865 3.767 30 1 HHEF O=[S@@]1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103600789 RDYMFSUJUZBWLH-QAPUFXGZSA-N 406.929 3.690 30 1 HHEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@@H](c1cccc(F)c1)N[C@@H]2c1cccc(F)c1 169299200 DJGDPFHBMOQGPB-INDMIFKZSA-N 400.498 3.956 30 1 HHEF C=C1C[C@@H]2O[C@@H]3[C@H]4[C@@H](CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 195370486 UCDUEWRTJNDUNP-YHAOOCOUSA-N 420.546 3.551 30 1 HHEF Cc1cc(C#Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1[N+](=O)[O-] 587262866 ZVTDTIPBSYAVMS-UHFFFAOYSA-N 401.176 3.850 30 1 HHEF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnc2c(C#N)cnn12 587792512 ISTNJDFELXJYKO-GIGQVBGESA-N 414.282 3.609 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)c(N)cc1S(C)(=O)=O 587915153 SCNUSUNWPWJWLL-UHFFFAOYSA-N 419.808 3.633 30 1 HHEF CC[C@]1(c2ccc(OC[C@@H]3CO3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962703449 BVDYEITVRYENNK-SLYNCCJLSA-N 405.416 3.764 30 1 HHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)/C=C(/c2ccccc2)C(F)(F)F)CC1 13833225 PPFAKNGGYYLOBM-GRTQGXPSSA-N 414.431 3.745 30 1 HHEF C=CCOc1cc(/C=C2\COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC 473126417 SUDZDMNVFDLGGX-XNTDXEJSSA-N 412.438 3.945 30 1 HHEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1C 587876259 BRVLBFBDJXXAEZ-UHFFFAOYSA-N 406.265 3.504 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)c1OC 587880676 XFEIORMPXSVRQK-UHFFFAOYSA-N 403.265 3.593 30 1 HHEF CN(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880869 FGDMOHZAXXTITR-UHFFFAOYSA-N 406.269 3.678 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCCC2=O)c1 587882295 SVRIQSUHVOTFPV-UHFFFAOYSA-N 401.293 3.831 30 1 HHEF COC(=O)c1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587889415 VUOPTMCKXVRORJ-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF CCOC(=O)NC(=S)NCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587918828 ABLDFDPUHHCWQV-UHFFFAOYSA-N 402.903 3.869 30 1 HHEF CC=C(C)C(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(C)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@H]1C2(C)C 2356415642 RMWKIERFMJUYDV-ULGJJFOMSA-N 414.542 3.504 30 1 HHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Br)cc1 103176282 RZJWYRMHLCTUED-ZFJBLLOBSA-N 405.292 3.823 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(C#N)c(N)nc2Oc2c(C)cc(C)cc21 587388347 AVYNUAWLYRMBGJ-DEOSSOPVSA-N 412.449 4.058 30 1 HHEF COc1cc(/C=C2\Sc3ncccc3C2=O)c(I)cc1O 1857601684 FQDBPCMETWXGTK-MLPAPPSSSA-N 411.220 3.730 30 1 HHEF COc1cc([C@H]2CC(=O)c3c(cc(O)c(CC=C(C)CCC=O)c3O)O2)ccc1O 2356441067 CVCFYWRRJIYXRB-LJQANCHMSA-N 412.438 3.986 30 1 HHEF CC=C(C)C(=O)[C@H]1[C@@]2(CO2)[C@H]2CC[C@H]3[C@@]4(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2 2356498071 IESFNIDMDOGVEO-DPLOIKHISA-N 416.558 3.985 30 1 HHEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CN(C)C)C(=O)O[C@H]2C=C(C)CCC=C(C)CC[C@@H]2O[C@@]21C 2356691841 YRFDPBHMYDNGHG-UPMJNIQISA-N 419.562 3.652 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCCc2ccccc21 13472982 NEVHGNNWXYABCA-SJBKTWHCSA-N 422.550 3.946 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@H]4C[C@H]4[C@]34CCC(=O)O4)[C@H]12 253638492 PDGUOHXMRGDZCV-XTVYGOSMSA-N 424.537 3.705 30 1 HHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049600 YRQHBCGIYWDMHX-WMZOPIPTSA-N 416.250 3.710 30 1 HHEF Cc1ncsc1C(=O)NC1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72101960 TYJJQFVQFCQFAM-OAQYLSRUSA-N 417.538 3.702 30 1 HHEF O=C(C[C@H](CC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO 103232232 SPSYWNVTJGLFFL-ZDUSSCGKSA-N 413.276 3.861 30 1 HHEF COc1cc2c3c(c1)O[C@@](CC#N)([C@H]1CCCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440409 ZJEXMKYFEZGQCP-YGJVYZRNSA-N 412.486 3.742 30 1 HHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccccc1C#N 587867923 QZQALLBGBGCJQY-UHFFFAOYSA-N 402.332 3.563 30 1 HHEF CCCc1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 13672906 IFXAIQKHWMUTST-UHFFFAOYSA-N 409.552 3.725 30 1 HHEF N#Cc1c(N)nc(Sc2ccccc2O)c(C#N)c1-c1ccc2c(c1)OCCO2 40847962 SQKFOIVDJJGTFZ-UHFFFAOYSA-N 402.435 3.702 30 1 HHEF CCCCCCCCn1cc(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 44417388 CVCBJWKIMSRTHH-OAQYLSRUSA-N 418.492 3.639 30 1 HHEF CO[C@@](C)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1 146687600 WXDBORIDXBWYQX-QHCPKHFHSA-N 413.518 3.519 30 1 HHEF C=CCN1C(=O)S[C@H](Cc2nc3cc(OCCC)c(Br)cc3[nH]2)C1=O 587039038 ONEOTBQOJIMKGF-CQSZACIVSA-N 424.320 3.907 30 1 HHEF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4ccc(CC#N)cc41)[C@@H](C2)C3=O 587430493 ULTFXOUHIRPONW-LVXARBLLSA-N 407.425 3.997 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCC#N 587883102 WFXQVQTWZXFBKB-UHFFFAOYSA-N 403.265 3.615 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(C(=O)O)cnc12 587889508 YITMXJNGYFMZQZ-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCC#N 4213950 KTQAKTKHVBJYNQ-RBUKOAKNSA-N 417.506 3.756 30 1 HHEF C/C(=N\NC(=S)NC12CC3CC(CC(C3)C1)C2)c1c(O)ccc2ccc(=O)oc12 40423231 JCGIOQDIGGMRMO-WYMPLXKRSA-N 411.527 3.656 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC4(CCCC4)C3)n2)cc1 113409574 NXERVYFKUUVHNQ-IBGZPJMESA-N 402.542 3.714 30 1 HHEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@H](c1cccc(F)c1)N[C@H]2c1cccc(F)c1 253650549 DJGDPFHBMOQGPB-VJANTYMQSA-N 400.498 3.956 30 1 HHEF NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@H]1CCCN2CCCC[C@H]12 504231260 LQEWMOSYKJXTSO-IEBWSBKVSA-N 408.571 3.587 30 1 HHEF biogenic COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CCCN 587881011 JGGFKALWBVNZMP-UHFFFAOYSA-N 405.325 3.604 30 1 HHEF C[C@@H]1NCCO[C@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883471 MCFVWHHKPANNJN-OYHNWAKOSA-N 417.336 3.753 30 1 HHEF CC1(C)OB(c2ccc([C@@]3(C)NCCc4nc5ccccn5c43)c(Cl)c2)OC1(C)C 962990713 SUWBPQQBJJGOID-HSZRJFAPSA-N 423.753 3.696 30 1 HHEF CS(=O)(=O)N1CCC([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)CC1 963199346 YAFFNGUFVZTKJZ-XZOQPEGZSA-N 409.555 3.522 30 1 HHEF CCN1CC(COc2ccc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1 1772589221 XYXDQJYKKYZCTE-UHFFFAOYSA-N 415.419 3.856 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@]3(O)CCC(=O)O)[C@@H]21 2356331435 JBXXREPMUABISH-WXFOJCLKSA-N 418.530 3.513 30 1 HHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@](C)(O)CC[C@@H]1OC(C)=O 2356791946 JDVWFZOGHBRORS-RARTXIQTSA-N 422.562 3.797 30 1 HHEF Cc1ccc(NC(=O)C[C@H]2SC(N/N=C3\CCCc4ccccc43)=NC2=O)cc1 13145025 QXFANYYCBMPJDC-VWBBVOOFSA-N 406.511 3.652 30 3 HHEF C=CCc1cc(OC)c(O[C@H](C)[C@H](O)c2cc(O)c(OC)c(OC)c2)c(OC)c1 13311414 FIUKDYRAJAEJPH-XCLFUZPHSA-N 404.459 3.656 30 1 HHEF endogenous,in-man CCCCC(=O)N[C@@H](C(=O)O)[C@@]1(CCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21 49087528 OXLBRSQSAWXOII-GMAHTHKFSA-N 411.502 3.676 30 1 HHEF O=C1C(Nc2ccc(OC(F)(F)F)cc2)=CC(=O)c2[nH]c(-c3ccccn3)nc21 100085507 YWPLWQRCTLKEJA-UHFFFAOYSA-N 400.316 3.745 30 1 HHEF CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(Cl)cc1 100263718 PDSBAMZVDLWTDZ-GYKMOOBXSA-N 417.874 3.628 30 1 HHEF N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cc(Cl)cc2o1 210942574 PVPLBWKNTCLFHC-UHFFFAOYSA-N 423.812 3.679 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCOCC2)c(F)c1 587894574 PNDIYFWYNFIJEE-UHFFFAOYSA-N 421.299 3.680 30 1 HHEF Cc1nc2[nH]c(S)nc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895073 AOBSVOXZWROVJS-UHFFFAOYSA-N 405.310 3.572 30 1 HHEF CC1(C)[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31[C@@H](C1CCCC1)[C@@H](CO)C2 2356355615 UWOGDYITSPMEPH-VPPNUOKLSA-N 401.595 3.760 30 1 HHEF 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)[C@@H](CO)N(C)C1=O 2356670894 GQYNYOOJEMDNNZ-GTXMYTGGSA-N 413.558 3.968 30 1 HHEF CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2133586 WREGFCMXQZDLER-DXCUHBJQSA-N 402.531 3.772 30 1 HHEF biogenic CC(=O)OC1=C(C(=O)N(C(C)=O)c2ccccc2)c2cc(C#N)ccc2OC1(C)C 13650102 VRUQKLSEMRPKSE-UHFFFAOYSA-N 404.422 3.583 30 1 HHEF COc1ccc(-c2ccc(-c3cc(Cl)ccc3Cl)n2CC(=O)N=C(N)N)cc1 29040003 BSTZUYJBJDLCRS-UHFFFAOYSA-N 417.296 3.938 30 1 HHEF CC(C)[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40567567 SGEYYGCVCUZKNF-KDOFPFPSSA-N 422.250 3.804 30 1 HHEF COc1ccc(OC)c(C(=O)NCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c1 73199342 WERSIEHBONHUDN-UHFFFAOYSA-N 423.465 3.741 30 1 HHEF Cc1c(N2C(=O)N(C)[C@@](C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1C(F)(F)F 95572819 CPLRYMDYZRBOAA-IBGZPJMESA-N 403.360 3.905 30 1 HHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1 14972168 BMFYRFFIWZYPGT-YADHBBJMSA-N 423.513 3.553 30 1 HHEF CC(C)(C)C(=O)C[N+]1(C)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 35324686 XGZBYKQDOKYZIP-DMDVIOLWSA-O 420.577 3.790 30 1 HHEF COc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)ccn2)cc1 72183287 HEZMZIYZWZLDSW-RWEWTDSWSA-N 422.460 3.980 30 1 HHEF O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCc1ccccn1)NO 140353265 RHGPUIOPSDWMQN-SDNWHVSQSA-N 412.493 3.978 30 1 HHEF N#Cc1cc(Cl)cc(CN[C@H]2CCCN(c3nc4ccc(Cl)nc4[nH]3)C2)c1 1772587427 DODVNNYLDFZSTF-HNNXBMFYSA-N 401.301 3.895 30 1 HHEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](O)C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](OC(C)=O)[C@H]12 2356686850 VPIUMLVOOPBMDL-YGAFNDJJSA-N 420.546 3.717 30 1 HHEF CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccc(Cl)cc3[C@]3(O)CCO[C@H]23)C1=O 40564852 RCOHPCPAISAEHW-BHDDXSALSA-N 403.906 3.759 30 1 HHEF CCCCCCCCCCCCC#Cc1cn([C@@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O 138783203 DSDXLVUVONNJCP-HBMCJLEFSA-N 422.541 3.817 30 1 HHEF CO[C@H]1[C@@H]2c3cc4c(cc3C[C@](C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 195501571 KHDMSASMKBVHGF-RNXOBYDBSA-N 424.456 3.951 30 1 HHEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882492 CEHJCZWVORNXDA-UHFFFAOYSA-N 406.265 3.586 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc2c(I)[nH]nc2cn1 587917520 LRDRBKARUWMRCD-UHFFFAOYSA-N 409.614 3.624 30 1 HHEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(O)cc(C(=O)O)c2)cc1 1857571588 IZWJZUTYGCZKDP-MDZDMXLPSA-N 409.401 3.832 30 1 HHEF CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(C#N)cc21 1857583381 WCKMIQPSECSWTQ-FQEVSTJZSA-N 417.918 3.684 30 1 HHEF N#Cc1cc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2cc1C#N 587063905 CXRNAUIVVMPOSU-UHFFFAOYSA-N 415.840 3.867 30 1 HHEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)c1O 587880722 ZVPTWOZXPHKWBJ-UHFFFAOYSA-N 406.265 3.621 30 1 HHEF O=Cc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(O)c2n1 587888352 LJYZIJIQNUHGID-UHFFFAOYSA-N 413.260 3.770 30 1 HHEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)CC 2356578161 HENXYVXGJJPJMR-ILZLQZNLSA-N 404.503 3.845 30 1 HHEF CCCCCCCCCCCC[C@H](O)CCCC[C@H](O)CC(=O)OC(CO)CO 2356660360 LSQNPMISBIZMED-SFTDATJTSA-N 418.615 3.866 30 1 HHEF CC1CCN(c2nc3sc4c(N5CCC(C)CC5)nnnc4c3cc2C#N)CC1 27524517 BSULGXIAFRBMLV-UHFFFAOYSA-N 407.547 3.979 30 1 HHEF O=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCO)C/C1=C\c1ccccc1 71330159 DHSYMQQHAMVURB-YHARCJFQSA-N 407.535 3.681 30 1 HHEF N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1 149903361 FLOXZVXVABEMEB-QGZVFWFLSA-N 406.364 3.604 30 1 HHEF Cc1cc(Br)c2[nH]c(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc2c1 587262324 REVOJGZPLSJNFA-UHFFFAOYSA-N 402.204 3.690 30 1 HHEF CCCOc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877640 DGWVSFZSOZNWLW-UHFFFAOYSA-N 406.313 3.657 30 1 HHEF CCCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587880826 DLYNYYVXQUDOKV-UHFFFAOYSA-N 419.308 3.853 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)N(C1CC1)C2 587884216 FTSVYCATFCOQLO-UHFFFAOYSA-N 413.304 3.822 30 1 HHEF C=C[C@]1(CC)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963064247 DUQHSWPEIFOIFM-BSRJHKFKSA-N 414.502 3.957 30 1 HHEF CC1=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@H]([C@@H]2C(C)(C)[C@H]3CC[C@@]2(C)O3)C1 2356613119 AJGBZQHTAQMBCJ-VUVJMVIISA-N 414.542 3.864 30 1 HHEF O=C1C(N[C@H]2Cc3cc(Br)c(O)cc3S2)=Cc2nccc3c[nH]c1c23 2356841156 NFFYXRSOEWMFRV-OAHLLOKOSA-N 414.284 3.832 30 1 HHEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N2C(=O)CSC2=S)cc1 15978633 ONMVXTDDUBDSIB-NHDPSOOVSA-N 408.508 3.742 30 1 HHEF C#Cc1cccc(Nc2c(C#N)cnc3cc(OCCOC)c(OCCOC)cc23)c1 26726148 PNKFULCCPOFCJC-UHFFFAOYSA-N 417.465 3.882 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1/C=N/O[C@H](C)c1cccc(C(F)(F)F)c1 95618466 PQHXFGUTAAIHOC-ZWJSWVOTSA-N 407.392 3.914 30 1 HHEF endogenous,in-man COc1cccc2c3c(cnc12)CCN[C@]3(CC#N)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 963046945 MTQNONVJIPIJIX-MZNJEOGPSA-N 422.529 3.755 30 1 HHEF Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C=C(Cl)C3=O)=CC2=O 85647836 GSSIOLKFQFNLSV-UHFFFAOYSA-N 408.793 3.679 30 1 HHEF CC[C@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)NO)cn21 1857773674 OQOQVLWMRHYEFI-KRWDZBQOSA-N 420.465 3.729 30 1 HHEF C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12 27554763 MDNRLBJVVXKURL-CQSZACIVSA-N 408.414 3.676 30 1 HHEF CC(C)(C)C(=O)C[N+]1(C)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 35324683 XGZBYKQDOKYZIP-RBQQCVMASA-O 420.577 3.790 30 1 HHEF COCCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1 82219444 LVTZKGNQZIOXMA-UHFFFAOYSA-N 407.518 3.868 30 1 HHEF CCOc1n[nH]c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1Br 586979095 GOYGNDPPNWHVHD-UHFFFAOYSA-N 411.057 3.748 30 1 HHEF N#Cc1ccc2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345793 GRULYFZCKKACNK-NFBKMPQASA-N 400.365 3.609 30 1 HHEF C[C@@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587886005 IFZKCLYOTJLIFU-CYBMUJFWSA-N 406.265 3.556 30 1 HHEF Cc1cnc(Br)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890116 QEWMESPLFHVJCL-UHFFFAOYSA-N 413.102 3.565 30 1 HHEF CC[C@@H](C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1C 14949135 TVFTWQDCSBIGAI-ZBFHGGJFSA-N 419.499 3.621 30 1 HHEF C[C@@H](C(=O)NO)N1CCCN(c2ccc(OCc3cccc4ccccc34)cc2)C1=O 40880544 IIJNANCNNFGIQT-KRWDZBQOSA-N 419.481 3.945 30 1 HHEF C=CCNS(=O)(=O)c1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587532398 MKCLXQREKYYCSE-QHCPKHFHSA-N 411.523 3.910 30 1 HHEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587882448 AIGKTYMNGFPLES-UHFFFAOYSA-N 406.265 3.801 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(C(=O)O)[nH]c12 587888979 PAHQWSMODLGRFH-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF Cc1ccc2c(c1)cc(/C=C/C(=O)c1cc(Br)ccc1O)c1nnnn12 1857540455 MBMSEQDIRUQYAD-ZZXKWVIFSA-N 409.243 3.950 30 1 HHEF COc1ccc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1 1857605023 IYAYMZXZYXPCOM-UHFFFAOYSA-N 410.474 3.844 30 1 HHEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NCCc3ccccc3)[C@H]2C1 2356368337 KKFBJRRYGPMCCX-FQFZUICKSA-N 413.606 3.618 30 1 HHEF C[n+]1ccc2c(c1)c(O)c1c3c(c4cc(Br)ccc4nc32)C(=O)C[N+]1(C)C 14650145 COOQOWCGRODWBP-UHFFFAOYSA-O 424.298 3.597 30 1 HHEF C=C(C)[C@H](O)Cc1c(OC)cc(OC)c2c1O[C@@H](c1ccc3c(c1)OCO3)CC2=O 14762717 HEQLSVWMTJXPGS-CRAIPNDOSA-N 412.438 3.619 30 1 HHEF biogenic O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO 29069630 QWAGLXWBHCFGBD-UHFFFAOYSA-N 421.501 3.778 30 1 HHEF CCOC(=O)/C(=C/c1ccc(OC)cc1)C(=O)c1cc(OC)c(OC)c(OC)c1 40764239 IGNGDLQBNFROMD-GZTJUZNOSA-N 400.427 3.550 30 1 HHEF CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 84587071 YDJNVIWFYBBVAK-XDISOHHISA-N 400.515 3.561 30 1 HHEF CSc1ccc(/C=N/n2c(Cc3ccc(S(C)(=O)=O)cc3)n[nH]c2=S)cc1 98083886 DSIFUHVSADLMHB-XDHOZWIPSA-N 418.569 3.539 30 1 HHEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Br)cc1 103176283 RZJWYRMHLCTUED-MNOULKQQSA-N 405.292 3.823 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@H]4C[C@H]4[C@]34CCC(=O)O4)[C@H]12 253639433 YDIQJONNFLVNGD-MWUOLWFLSA-N 412.526 3.849 30 1 HHEF N#Cc1ccccc1-n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587885380 GCDPHWHOPCYCRL-UHFFFAOYSA-N 409.276 3.761 30 1 HHEF C=CCN1C(=O)[C@@H](CC(=O)NCCC(C)C)[C@]2(C(=O)OCC)CCCCCC=C12 203464761 AQHCUARMRQYGBJ-WZONZLPQSA-N 404.551 3.581 30 3 HHEF COc1cc(C=NNc2nc3nonc3nc2Nc2ccc(Cl)cc2)ccc1O 253683771 RJMNZLSYAPNFGJ-UHFFFAOYSA-N 411.809 3.570 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)CC2=O 587473942 ATBMIHZWBVYEBG-FPTDNZKUSA-N 400.475 3.829 30 1 HHEF CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C=O)c1O 1772613914 JFYBEVASOSAGLM-LLVKDONJSA-N 404.459 3.762 30 1 HHEF C=CCOc1ccc(C=CC(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1 1857623259 UEXIRPCNFGZJCN-UHFFFAOYSA-N 400.427 3.888 30 1 HHEF N#Cc1ccc(NC(=O)[C@@H](O)CSc2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F 13581019 LNUKDOBCANFZHL-HNNXBMFYSA-N 411.361 3.577 30 1 HHEF C=CC(C)(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588834 RRSFWHRTCCIBPE-SFHVURJKSA-N 410.909 3.741 30 1 HHEF CCOC(=O)[C@H](CS)NC(=O)Cc1ccccc1Nc1cccc(Cl)c1C 27193689 FAHJYEONGDUPDQ-SFHVURJKSA-N 406.935 3.912 30 1 HHEF CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc(CCC(=O)NO)c1O 72179372 CHQKSRGYKLCECS-UHFFFAOYSA-N 424.538 3.644 30 1 HHEF Cc1[nH]nc2c1[C@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)[C@@H](C#N)C(=N)O2 169687116 RHGREDIETPFGDU-KSFYIVLOSA-N 417.856 3.714 30 1 HHEF COc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(I)c1 587180101 LXUBZPCWMNUCDE-UHFFFAOYSA-N 410.602 3.763 30 1 HHEF CCCCCCCC(=O)NCCCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587228382 QELPGOIUHZQOMC-UHFFFAOYSA-N 400.567 3.804 30 1 HHEF Cc1ccc([N+](=O)[O-])c(C(=O)O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878615 MMCYTPSHEXTXMF-UHFFFAOYSA-N 421.236 3.619 30 1 HHEF C#CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)ccc1OC 962695933 DCKDFMSPGVNFAR-QFBILLFUSA-N 423.362 3.553 30 1 HHEF CS(=O)(=O)c1ccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)cc1 1857772708 VMYOBUFTBYZKLD-UHFFFAOYSA-N 406.459 3.772 30 1 HHEF C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(OP(=O)(O)O)cc3)o2)SC1=S 28710838 LKYROZDLCGCGTR-GDNBJRDFSA-N 423.408 3.805 30 1 HHEF CC1(C)OCC2=NC3=C(C(=O)COC3)[C@H](c3ccc(F)c(Br)c3)C2=C1O 38449488 PKIUUEMDGGFUKF-HNNXBMFYSA-N 422.250 3.601 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H](C#N)CN(C(=O)OC(C)(C)C)C12CC2 587485783 KKKDHTOKIJCJJO-PSLXWICFSA-N 412.486 3.972 30 1 HHEF O=C(O)CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884569 NGBJPTQCCDVSQD-UHFFFAOYSA-N 418.276 3.751 30 1 HHEF COc1ccccc1NS(=O)(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1 587953861 VIQJPYVNPSNISV-UHFFFAOYSA-N 403.463 3.772 30 1 HHEF C=CCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(OCc4ccc(Cl)cc4)ccc32)C1=O 1857753746 OOHPFIRHGRPADN-KRWDZBQOSA-N 410.857 3.510 30 1 HHEF CN1c2ccsc2C(=O)/C(=C(/S)Nc2ccc(F)c(Cl)c2)S1(=O)=O 18058231 DLNIBMSOLOIZRZ-YPKPFQOOSA-N 404.897 3.714 30 3 HHEF CCCCCCCc1cn(CCn2nc(-c3ccccc3)c3c(N)ncnc32)nn1 66097607 OZCGNGFNBGTINM-UHFFFAOYSA-N 404.522 3.880 30 1 HHEF CC1(C)[C@H](NC(=O)c2cn3cccnc3n2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 102967029 ULAOFLXSBQYVSF-KDURUIRLSA-N 423.904 3.866 30 1 HHEF CCCCC#C[C@@H]1C=C[C@@H](Oc2ccc(C(=O)OC)cc2)[C@@H](COC(=O)OCC)O1 169300846 SSNMLAQMLRWUHU-HMXCVIKNSA-N 416.470 3.911 30 1 HHEF CCCc1c(O)ccc2c1O[C@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)CC2=O 587474575 GECYGPAKVNVNCJ-QFIPXVFZSA-N 400.475 3.829 30 1 HHEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1O 587880355 JYFFMKZAVAUOGJ-UHFFFAOYSA-N 421.236 3.520 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc2c(c(Br)c1N)NC(=O)CC2 587910178 NEHYTMBAWLXQHB-UHFFFAOYSA-N 405.679 3.978 30 1 HHEF CC1(C)O[C@@]23CC[C@H]1[C@@](N)(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356359079 CQNJCYWDUORDNM-VREJSUJFSA-N 423.597 3.954 30 1 HHEF CC(=C[C@@H]1C(=O)C(C)=C[C@@H]1O)CC[C@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23 2356668123 FJSZKXFVEBZQTH-KDXIUAJVSA-N 416.558 3.728 30 1 HHEF Cc1cc(C)c(C#C[P@](=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1 1542366 BFNYLDNOIRYKGM-KRWDZBQOSA-N 404.374 3.833 30 1 HHEF O=C(O)[C@@H]1CCCN(CCO/N=C(/c2ccc(F)cc2F)c2cc(F)ccc2F)C1 13800041 DSSDBYLZLQBZJO-WLBMUGLSSA-N 424.394 3.809 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)nc1N1CCCC1 587881581 ROIPVZKXOAHLIJ-UHFFFAOYSA-N 423.731 3.747 30 1 HHEF NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587888342 LIGSGHXHLCDATM-UHFFFAOYSA-N 411.288 3.956 30 1 HHEF O=C(CCCCCNC(=O)Nc1cccc(-c2nc3ccc(F)cc3o2)c1)NO 3818715 ZUUNAMZBBZETFV-UHFFFAOYSA-N 400.410 3.821 30 1 HHEF CC[C@H](C)/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 4872494 ZGPDLLWYOAVULF-AWEZNQCLSA-N 419.547 3.584 30 1 HHEF O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1 13587706 IKJVWZDFWJUWCD-ROUUACIJSA-N 405.454 3.674 30 1 HHEF C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1C(=O)c1ccccc1)C(C)(C)C 13806493 NEVCMLQCZMFDAP-JIXZDSFKSA-N 401.466 3.644 30 1 HHEF C#CCNC(=N)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)OCC)CC3)cc1 27327950 JIJIKWLZLSLOLU-QGZVFWFLSA-N 417.509 3.545 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@H]12 253637014 ADZYJDJNIBFOQE-XIDPCKDISA-N 400.515 3.993 30 1 HHEF CCCc1c(O)ccc2c1O[C@@](CC#N)([C@H]1CCN1C(=O)OC(C)(C)C)CC2=O 587475363 KWXMITWWTLELCF-XMSQKQJNSA-N 400.475 3.972 30 1 HHEF COc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587877418 JLEBWRIGQZQTLF-UHFFFAOYSA-N 403.265 3.593 30 1 HHEF C#CCOc1ccc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880102 QSJBPIGVJHXKRC-UHFFFAOYSA-N 400.261 3.528 30 1 HHEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](O)C2)cc1 1772578858 CWBWKYUMPLDOQB-XDHUDOTRSA-N 419.525 3.615 30 1 HHEF CCCc1c(OC)cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c1O 1857596324 MQSLLOIUWQIXTE-MDZDMXLPSA-N 410.514 3.668 30 1 HHEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@@H]2OC(=O)C(C)C 2356412239 LFNSIOPLPIIUAQ-MYZFQUTGSA-N 418.530 3.988 30 1 HHEF 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)[C@@H](CO)N(C)C1=O 2356670895 GQYNYOOJEMDNNZ-NUXMYPKUSA-N 413.558 3.968 30 1 HHEF O=C1C([N+](=O)[O-])=CC(Cc2ccccc2)=C/C1=C\Nc1ccc(N2CCOCC2)cc1 100496674 XWJJLKUHGXXOON-LVZFUZTISA-N 417.465 3.731 30 3 HHEF COCCCn1c(CN2C(=O)/C(=N/OCCCF)c3ccccc32)nc2ccccc21 43017070 CZLBEUKPIGRSAO-XTCLZLMSSA-N 424.476 3.700 30 1 HHEF O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3)cc2)SC1=S 66252319 XZSMSLKBPYMDSY-RJXLRZCOSA-N 409.488 3.869 30 1 HHEF CC1CCN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3)n2)CC1 82132899 PQMPSZCPJUICIB-UHFFFAOYSA-N 402.502 3.649 30 1 HHEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587569575 GSCZKJURRJOXPG-BYGOFYQJSA-N 407.466 3.927 30 1 HHEF CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](N=c2ccc(C#N)c[nH]2)CC1 1857635142 JNKXYDCPHHUMKG-AFARHQOCSA-N 414.513 3.552 30 1 HHEF CN(C)CCO/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 3944490 MKIKNZBEAPEHTK-FLCMIPLYSA-N 406.611 3.685 30 1 HHEF O=C(NO)c1ccc(F)cc1Nc1ccc(I)cc1Cl 40845891 BZSLAYDTMNXEOY-UHFFFAOYSA-N 406.582 3.946 30 1 HHEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1cccc(O)c1 82231073 QSMLDVGDBLTLRF-XPCXPTRXSA-N 413.470 3.797 30 1 HHEF COc1cccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@H](CO)N3)c1 95872051 HMQLFODRTSGABM-CVJWPJSTSA-N 416.521 3.571 30 1 HHEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@H]3CCC[C@H]2C3=NNC(N)=S)cc1 101825125 GNPHQWCAOLGWLI-CGXNFDGLSA-N 424.570 3.695 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(c([N+](=O)[O-])c1O)CCC2 587886355 NUSAOAPTRXAHNN-UHFFFAOYSA-N 419.264 3.806 30 1 HHEF COC(=O)c1cccc2[nH]cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587889492 XSOZRWRLVYBJAM-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF Cc1cc2c(c(C)c1CCO)C(=O)C(=Cc1cc3c(c(C)c1CCO)C(=O)CC3)C2 2356578264 LOBSTWNCPNNOKH-UHFFFAOYSA-N 404.506 3.633 30 1 HHEF C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)SC1=S 28710837 UGASVPSCGJXCQZ-GDNBJRDFSA-N 407.494 3.581 30 1 HHEF CCOC(=O)C1=C(C)N/C(=C/c2cn(-c3ccccc3C(F)(F)F)c(C)n2)C1=O 95587324 WGUSKQKSKQDPPU-OQLLNIDSSA-N 405.376 3.550 30 1 HHEF N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccncc2)[C@@H](CO)N3)cc1 95878537 XDTYRAKSWRTIDT-NZJKTDFXSA-N 424.504 3.539 30 1 HHEF COc1cc(C(=O)O[C@@H]2C[C@@](C)(O)[C@@H]3C[C@H]4O[C@@]4(C)[C@H]3C[C@@H]2C(C)C)ccc1O 238765335 WHSRISVAFXSYFX-LZXXWWAPSA-N 404.503 3.537 30 1 HHEF CN1CCc2c(Br)cccc2[C@@]1(CC#N)c1cnn(C)c1C(F)(F)F 963290384 VDQFQWQYIJBHQK-INIZCTEOSA-N 413.241 3.847 30 1 HHEF COC(=O)[C@@H](NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1 1857589491 YFIAIUKVFYZIJO-NRFANRHFSA-N 405.450 3.583 30 1 HHEF C=C([C@H](CC=C(C)C)OC(C)=O)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)CC 2356578160 HENXYVXGJJPJMR-HSZRPETLSA-N 404.503 3.845 30 1 HHEF CCNC(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C 2356621881 TUYHFHUDOZRYSA-FSSWDIPSSA-N 410.562 3.738 30 1 HHEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049599 YRQHBCGIYWDMHX-FUHWJXTLSA-N 416.250 3.710 30 1 HHEF COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)c(OC)c1 28948867 HLUSCLUKNITGOG-UHFFFAOYSA-N 413.524 3.959 30 1 HHEF C=CCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 64548814 PJSPZEHCESJWMH-UHFFFAOYSA-N 415.457 3.514 30 1 HHEF N#C[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95897596 LMVNCCORLZQXNS-LSQMVHIFSA-N 400.453 3.914 30 1 HHEF C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccccc1 254011924 JQQGOQCAZVIEOP-JKVIXJGMSA-N 413.470 3.513 30 1 HHEF CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(C#N)cn3)c2)c2cnccc21 1772574412 HQEMHCUZHFUQRV-UHFFFAOYSA-N 424.464 3.691 30 1 HHEF CCOC(=O)[C@H](CS)NC(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857762415 SEPSDQKRJOUPJJ-FVNWOWOISA-N 407.576 3.978 30 1 HHEF O=C(CCCCCNC(=O)/C(=C/c1c(F)cc(F)cc1F)c1ccc(F)cc1)NO 96167592 NDVGLZIKCDJIEM-FOWTUZBSSA-N 424.394 3.966 30 1 HHEF N#Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1 96173130 FZDFMOGKXHZZLB-UHFFFAOYSA-N 411.509 3.911 30 1 HHEF C[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727167 ZMPFYNMLYLSRMT-CALCHBBNSA-N 422.222 3.619 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccc(C(=O)O)cc12 587888234 FAFFULKPTJDZHJ-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF COc1ccc([C@@H](Oc2ccc(C#N)c(Cl)c2)[C@H](C)NC(=O)C(C)(F)F)cn1 1857753419 ADTCHDOIIJGUKX-GTNSWQLSSA-N 409.820 3.895 30 1 HHEF CC1(C)C(=O)[C@H]2C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@H]1C=O 2356454750 WKHHODMJZFFNAV-WFJGKXIXSA-N 424.493 3.856 30 1 HHEF CCOC(=O)c1c[nH]nc1/N=C(\C)c1c(C)nn(-c2nc3ccccc3s2)c1O 6160251 PRCGECVOWXJJIB-UFFVCSGVSA-N 410.459 3.537 30 1 HHEF N#C[C@H](c1ccncc1)N1CCN(CCNC(c2ccccc2)c2ccccc2)CC1 22935714 LWXZDXJPJUWROM-RUZDIDTESA-N 411.553 3.643 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1Cn1cc(-c2ccccc2C(F)(F)F)nn1 28822380 CVSVVFMVEQABGI-XIEYBQDHSA-N 418.375 3.536 30 1 HHEF CCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84728236 NZCDNIJVGINTPU-IBGZPJMESA-N 422.566 3.591 30 1 HHEF C=C([C@H](CC=C(C)C)OC(=O)/C=C\CCC)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(C)=O 238751668 KRJLSLXRXWDLKJ-RTSNJLKNSA-N 404.503 3.845 30 1 HHEF COC(=O)c1ccc(C#N)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874938 KSWIKPRWZBBRGB-UHFFFAOYSA-N 415.276 3.556 30 1 HHEF COC(=O)c1cc(F)c(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892425 RWCBHJOMCQMUMU-UHFFFAOYSA-N 408.256 3.938 30 1 HHEF COC(=O)/C(C(=O)Nc1nccs1)=C1/SC(C(C)=O)=C(C)N1c1ccccc1 40916270 RYTKAFREFPTBDB-SAPNQHFASA-N 415.496 3.540 30 1 HHEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c1O[C@H](c1ccccc1)[C@@H](O)C3=O)C=CC(C)(C)O2 199679170 JAJUIQORHRAYGX-VOQZNFBZSA-N 422.477 3.733 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1OC 587880686 XVZRFXQSSRPTCX-UHFFFAOYSA-N 420.292 3.807 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(=O)c(C#N)c[nH]c12 587886474 ICZISJYRXYIFSK-UHFFFAOYSA-N 424.287 3.725 30 1 HHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1N 587893257 XTBGJCXXIDLTSU-UHFFFAOYSA-N 416.230 3.887 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CS[C@H](C)C(=O)O)cc1 587919872 ZKDJCOUBCXUHLN-CYBMUJFWSA-N 403.887 3.893 30 1 HHEF Cc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC2CCCC2)c1C#N 13674015 NVOVOGZPCHXJBQ-UHFFFAOYSA-N 418.461 3.577 30 1 HHEF C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)ccc1O 49055489 XDBUPQJGDOLAAU-KTMXNEEYSA-N 411.683 3.751 30 1 HHEF Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2F)c1-c1ccccc1 71329060 LPHYHEINQFEEGN-UHFFFAOYSA-N 404.445 3.789 30 1 HHEF C[C@H](C#N)NC(=O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1 72315517 FUSHUKYXXFTOQV-CYBMUJFWSA-N 403.467 3.508 30 1 HHEF COCCNc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587262294 QCEFTQTYILIWHG-UHFFFAOYSA-N 416.235 3.831 30 1 HHEF CCOC(=O)[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569526 GFVUURFAEPFDLH-YKSBVNFPSA-N 415.401 3.684 30 1 HHEF CC(C)c1ccc(/N=C/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)cc1 653870749 ROUFQKZYCOZIAJ-GKLDSJIASA-N 421.302 3.548 30 1 HHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)o2)cc1 100447132 DGZUJAQGNRHBLE-MVPOWJMYSA-N 411.454 3.587 30 3 HHEF CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccc(C)cc3)c(=O)c2c1C 3018447 BPOXLAKWDJEQGG-UHFFFAOYSA-N 413.524 3.916 30 1 HHEF Cc1cccc(S(=O)(=O)[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)c1 26026299 XAFCGCVWZIDXCQ-LJQANCHMSA-N 419.911 3.543 30 1 HHEF CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(F)cc3)S2)c1 100248535 LBARNWZTRUEFDE-LRWZUSMTSA-N 401.463 3.815 30 1 HHEF CC(=O)N=[S@@](=O)(O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169693370 XDCOZECGXHRUIJ-KMDAILJESA-N 414.468 3.581 30 1 HHEF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnc2c(C#N)cnn12 587791748 GHBVOLLVGUXPMO-OVWNDWIMSA-N 414.282 3.609 30 1 HHEF O=C(O)CCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879590 VOGRKDIRKVSQEJ-UHFFFAOYSA-N 406.265 3.557 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(O)n1 587890009 KKJTZEOHQXMRJB-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O 587902726 NUDGDPSAGMQPLO-UHFFFAOYSA-N 411.841 3.880 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C[C@](C)(O)C[C@@H]3[C@H](C[C@]4(C)O[C@@H]34)[C@@H]2C(C)C)cc1O 2356379729 GPZIGOZSFPWYLD-FTLBBPLFSA-N 404.503 3.537 30 1 HHEF COc1ccc(C2=CNN/C2=C2\C=CC(OCc3ccccc3)=CC2=O)cc1OC 103757077 KALNEJJEMNHUEJ-LYBHJNIJSA-N 402.450 3.646 30 3 HHEF O=C(O)[C@@H](CSCc1ccccc1)NC(=O)[C@H](CS)Cc1ccc(Cl)cc1 26495813 XFDQFILRGZFZCE-FUHWJXTLSA-N 423.987 3.931 30 1 HHEF N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c([N+](=O)[O-])c1 40380318 OFOGWEHXEMQAQU-UHFFFAOYSA-N 415.438 3.865 30 1 HHEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNC2CC2)c(OC)c1 44202013 WCLXZTQWSOMFKU-HXUWFJFHSA-N 406.567 3.554 30 1 HHEF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cn2)N1 962690472 ANTNVBQBDVXMLA-KGLIPLIRSA-N 408.273 3.947 30 1 HHEF CCCCNC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888871 RAWMGJHDWOZLJF-UHFFFAOYSA-N 418.324 3.629 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)CS[C@H](C)C(=O)O)c1 587919020 FSIYSSGCBSYOCF-CYBMUJFWSA-N 403.887 3.893 30 1 HHEF CCOC(=O)C1=C(NCC2=C(O)C(=O)c3ccccc3C2=O)S[C@H]2CCCC[C@H]12 1857635902 ZTLNKMGCKAJRBX-HOCLYGCPSA-N 413.495 3.548 30 1 HHEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)c3ccoc3)[C@H]12 2356655448 GCDJINODTXYWBW-WCIQWLHISA-N 400.427 3.521 30 1 HHEF C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(O)c(OC)c(OC)c2)c(OC)c1 13311418 FIUKDYRAJAEJPH-ZUOKHONESA-N 404.459 3.656 30 1 HHEF endogenous,in-man N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(I)cc1 13680786 WCIYWJRSGCNQJW-SWLSCSKDSA-N 414.312 3.829 30 1 HHEF CCCCCCCCc1ccc(CCC[C@@](N)(CO)COP(=O)(O)O)cc1 42922557 DQKSVFVIWBOSPM-HXUWFJFHSA-N 401.484 3.711 30 1 HHEF NC(=S)N/N=C(\c1ccc(Br)cc1)c1cccc(Br)c1 45371171 QZFQNEKEZHCGLR-QGOAFFKASA-N 413.138 3.797 30 1 HHEF CC(=O)O[C@H]1CC(=O)[C@H]([C@H]2[C@H](C=O)[C@H](OC(C)=O)C[C@H]2/C(C)=C\CC=C(C)C)[C@@H]1C 138136226 FKIQYVQHXPZBHS-IJDGTOCUSA-N 418.530 3.829 30 1 HHEF CCCC1=CC(=O)C=C2CC[C@@H]3[C@@H]4C[C@H](C)[C@](O)(C(=O)O)[C@]4(C)C[C@H](O)[C@@]3(F)[C@@]12C 299809738 SWZBCMHZBMVOTG-WAPNDZONSA-N 420.521 3.589 30 1 HHEF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(C#N)cc(Br)c2[nH]1 587193961 JZVWOXSXRAZKIW-ZDUSSCGKSA-N 422.327 3.715 30 1 HHEF CC(C)=CCCC(C)=CCOc1ccc(C[C@H]2C(=O)N(O)[C@H](C)C(=O)N2O)cc1 2356424572 WCYBTDMAWAVVIW-XLIONFOSSA-N 402.491 3.507 30 1 HHEF CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)c1 100447242 WDAVSSZZPQVKON-LCPUNJGISA-N 404.422 3.695 30 3 HHEF COc1ccc(C2=CNN/C2=C2\C=CC(OCc3ccc([N+](=O)[O-])cc3)=CC2=O)cc1 100484805 XZVVWHVXJALXJL-BSYVCWPDSA-N 417.421 3.546 30 3 HHEF N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccnc2)[C@@H](CO)N3)cc1 95878631 BPVFUIBYYGTDID-AGILITTLSA-N 410.477 3.610 30 1 HHEF N#Cc1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1C#N 586960960 RGTQLGCGUKFYFG-RUZDIDTESA-N 413.300 3.809 30 1 HHEF COC(=O)c1cccc(F)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892710 CNYRUNAUPCWOSB-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF Nc1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c(F)c1 587894207 UYIACWPEVFOHKJ-UHFFFAOYSA-N 417.271 3.611 30 1 HHEF CC(C)(C#N)CNC(=O)Cc1nc2c[nH]c3nccc-3c2n1[C@H]1CC[C@H](CC#N)CC1 1857589524 CRBPNYKHFXDNRW-WKILWMFISA-N 417.517 3.718 30 1 HHEF CN(C)c1ccc(C#N)c(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 1911585449 NZKRXRUKFLAFPJ-UHFFFAOYSA-N 402.464 3.961 30 1 HHEF CC1=CC(=O)[C@@H]2C(CO)=CC[C@@H]3[C@H]([C@H](C)C=C[C@H](O)C(C)(C)O)CC[C@]3(C)C[C@H]12 2356803889 XNUYGVJVLYMPBR-ZGZBCSKKSA-N 402.575 3.817 30 1 HHEF COc1c(O)c(OC(=O)CC(C)C)c(OC)c(C(=O)/C=C/c2ccccc2)c1O 14640454 YABVHCBUBNHULG-ZHACJKMWSA-N 400.427 3.963 30 1 HHEF CN(C)CCCNc1onc2c1C(=O)/C(=N\c1ccc(C(F)(F)F)cc1)C=C2O 26971904 LVYYSTXANQLQAW-CFRMEGHHSA-N 408.380 3.925 30 1 HHEF CN1CCN(CCCOc2ccc(-c3ccnc(C#N)c3)cc2C(F)(F)F)CC1 58582849 LRXZYGKGVCHOED-UHFFFAOYSA-N 404.436 3.655 30 1 HHEF C[C@H]([C@H](O)c1ccccc1)N(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 82051421 KFMMSMOZISSCAW-QQWYIXNXSA-N 413.558 3.567 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cnc(N(C)CCc2ccccn2)c(CO)c1 587909190 LEKBQIOIFRCWQQ-UHFFFAOYSA-N 407.901 3.710 30 1 HHEF COC(=O)CCn1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cn1 963197778 ZXGVTTMMJYTYNB-UPVQGACJSA-N 400.482 3.659 30 1 HHEF O=C(C1CCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO 95873236 WJFDCZYFUMBJQM-UODIDJSMSA-N 420.597 3.780 30 1 HHEF Nc1nc2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587895466 GNQICUVFQRMSDN-UHFFFAOYSA-N 408.285 4.035 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 587906814 TXPAULIAGBUPIL-UHFFFAOYSA-N 411.841 3.880 30 1 HHEF O=[N+]([O-])c1cc2[nH]c(O)nc2c([N+](=O)[O-])c1N/N=C/c1ccc(Cl)cc1Cl 6041663 RYDRUOYKIQTZLU-YAXRCOADSA-N 411.161 3.838 30 1 HHEF CCC(=O)/C(=C/c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1 49068569 LXDISLJEMANODO-HKOYGPOVSA-N 418.585 3.987 30 1 HHEF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1C#N 95556105 NSKZVLLRTKHYAG-MRXNPFEDSA-N 403.529 3.721 30 1 HHEF COc1cc2cc(C(=O)N3CCC[C@H]3C=O)c3cc(OC)c(OC)cc3c2cc1OC 103174324 BDOQXESCSXPBOG-HNNXBMFYSA-N 423.465 3.831 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CC2)c([N+](=O)[O-])c1 587887489 PCENGCMZRPQEOB-UHFFFAOYSA-N 419.268 3.581 30 1 HHEF CCCCCC[C@H](C)C1=C(O)C(=O)[C@H]2[C@H]([C@@H](O)C[C@@H](C)[C@H]2O)[C@]1(C)C(=O)C=CO 2356397764 QURROFPXYUFYAZ-HCCMLQFMSA-N 408.535 3.629 30 1 HHEF CC(C)(C)c1ccc(C/N=C(\S)NCCc2ccc(NS(C)(=O)=O)cc2)cc1 28463544 IQZQTXOCSDOETM-UHFFFAOYSA-N 419.616 3.974 30 1 HHEF O=C(O)c1cc(-c2ccc(/C=N\N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)ccc1Cl 100542232 DQVLZPDJSKGTCB-RFQVPHNHSA-N 424.840 3.829 30 1 HHEF CC1(C)CN(c2ccc(C#CC=C3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2)C1=O 140581276 VRZDSHWONUJHHO-UHFFFAOYSA-N 416.481 3.941 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(C(=O)O)cc2c1 587886609 NGRDTTOMPOHCAQ-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccc(C(=O)O)cc12 587887923 FNYMDIKZDRTEIE-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF CCC[C@H](C)C(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 2356328380 UECRBQDJIASDQW-WQFGHTCISA-N 422.433 3.684 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC(=O)[C@@H]1[C@@](C)(COC(C)=O)CCC[C@@]12C 2356710646 MNUGEZRGCSJVEH-VROINQGHSA-N 406.519 3.762 30 1 HHEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccccc3)C(=O)[C@]12C 2356762843 XPFSFYYQNTXFRI-XMMPIXPASA-N 419.433 3.681 30 1 HHEF CSc1ccc(-c2cn(C)nc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28898070 HKMXKYIDIHEDMF-CVEARBPZSA-N 404.486 3.968 30 1 HHEF CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 29208188 HPIMRCZSRFWHDE-UHFFFAOYSA-N 406.243 3.969 30 1 HHEF CCCCCCCCCCCC[S@@+](C)CC(P(=O)(O)O)P(=O)(O)O 34803931 NYXTVKKWHZOSOD-DEOSSOPVSA-O 405.454 3.837 30 1 HHEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3cnccn3)cc(C#N)c21 71340663 BVBDRGQQLKDENC-QHCPKHFHSA-N 420.469 3.760 30 1 HHEF COc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3ccc(SC)cc3)c2)cc1 103175910 RZMIGUPMEPFSAZ-UHFFFAOYSA-O 408.503 3.596 30 1 HHEF N#Cc1c(N)ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885980 HLITXKNVQSLKHK-UHFFFAOYSA-N 409.276 3.706 30 1 HHEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1[N+](=O)[O-] 587893463 UXSJNQJXMHXHTP-UHFFFAOYSA-N 409.200 3.564 30 1 HHEF CC(C(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)(c1ccccc1)c1ccccc1 13729028 WJQBBJAVIZHRFW-DEOSSOPVSA-N 410.521 3.797 30 1 HHEF CN(C)Cc1ccc(-c2ccc(CCNS(=O)(=O)c3ccc(C#N)cc3)cc2)cc1 40939233 LOSYVPNNUVUCEL-UHFFFAOYSA-N 419.550 3.808 30 1 HHEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@H]2OC(=O)C(C)C 238767389 LFNSIOPLPIIUAQ-ILNZULAMSA-N 418.530 3.988 30 1 HHEF N#Cc1cc(Cl)c2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2c1 587023509 FDHLSMNZYQLLJG-UHFFFAOYSA-N 409.862 3.573 30 1 HHEF COc1ccc([N+](=O)[O-])c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875337 SEEKZGJBOMZWAX-UHFFFAOYSA-N 407.253 3.815 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCC[C@H]3C)cc2)nc1C 1857583600 SIFISUNSRJWICG-LBBJGNCOSA-N 422.602 3.942 30 1 HHEF CC[C@@H]1O[C@H]1CC=CCC=CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O 2356616138 QGOOHFJSKVIFAC-AABGKKOBSA-N 422.566 3.622 30 1 HHEF CCN(CC)Cc1ccc2cc([C@@H](OC(N)=O)c3ccc(C(=O)NO)cc3)ccc2c1 72190128 JMPADURXISGEDM-QFIPXVFZSA-N 421.497 3.985 30 1 HHEF investigational Cc1ccc(S(=O)(=O)NC2=C/C(=N/c3ccc(O)cc3)C(=O)c3ccccc32)cc1 102757329 XIQWWKCEEKMESC-GYHWCHFESA-N 418.474 3.989 30 1 HHEF COCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587880761 BNRKBALDPZSOSU-UHFFFAOYSA-N 422.308 3.738 30 1 HHEF Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(F)cc2)cc1 653856290 WQVRXHFMUCQRSE-UHFFFAOYSA-N 423.469 3.840 30 1 HHEF N#CN=[S@@](=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccc(C#N)c1 1911579736 XPQDNIYYHPOBPO-GDLZYMKVSA-N 405.483 3.580 30 1 HHEF C#CC(=O)N(c1cc(OC)ccc1OC)[C@@H](C(=O)NC1CCCC1)c1cccs1 1376640 XFZISNSMDWZRLJ-OAQYLSRUSA-N 412.511 3.532 30 3 HHEF CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccs2)cc1 103823002 DOHAXPRULPVDFR-OSOLSZNYSA-N 413.495 3.748 30 3 HHEF CC(C)(C)c1ccc(C/N=C(\S)NCc2cccc(NS(C)(=O)=O)c2)cc1 28461619 BCOQLVKTKKLARE-UHFFFAOYSA-N 405.589 3.931 30 1 HHEF CCOC(=O)[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569523 GFVUURFAEPFDLH-RDPSFJRHSA-N 415.401 3.684 30 1 HHEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N 587880574 RUQBNGASLSCVQW-UHFFFAOYSA-N 419.308 3.771 30 1 HHEF COc1ccc2c(c1OC)[C@@H](C1=C(Cl)[C@@H](C=O)CCC1)NCC21CCOCC1 963185599 HSZPMIVITVBXGV-JLTOFOAXSA-N 405.922 3.888 30 1 HHEF CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4C[C@@H](O)C(=O)[C@@]4(C)CC[C@H]32)C1 263591539 NXLHIMYZTHDBLA-GJZXOWALSA-N 402.531 3.626 30 3 HHEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C[C@@H](C(C)(C)O)O2 13412052 YWCIWVYWWAGGTH-ZDUSSCGKSA-N 412.438 3.601 30 1 HHEF biogenic,in-vitro COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(O)c3)c2C#N)cc1 40846471 DKOSBGAPTYVCQS-UHFFFAOYSA-N 402.435 3.718 30 1 HHEF CCCCCCCCc1ccc(CCC[C@](N)(CO)COP(=O)(O)O)cc1 42922559 DQKSVFVIWBOSPM-FQEVSTJZSA-N 401.484 3.711 30 1 HHEF C=C(C(=O)NCc1cn(Cc2ccccc2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248188 BNIQNGKNNFOAKX-AQKFKSFVSA-N 418.541 3.841 30 1 HHEF CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)NOC 169701147 LUUZISKSUIVSEQ-JQIJEIRASA-N 407.507 3.704 30 1 HHEF CC(C)(N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1)C1CC1 221834407 KTTLMINIKJXITN-MOXGXCLJSA-N 406.534 3.737 30 1 HHEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2cc(Cl)ccc2c1=O 473120314 CLZIFSQKYKRZPK-LSCVHKIXSA-N 401.777 3.552 30 1 HHEF CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(OC(F)=C(F)F)c(C)c(O)c3[C@@]2(C)C1=O 621431286 DRTZGOYNYMOAGU-FQEVSTJZSA-N 424.327 3.835 30 1 HHEF N#Cc1ccc(/C=C/c2nc3ncccc3c(=O)n2-c2ccc3c(c2)OCCO3)cc1 1857540438 DXFWLWQYAFSCTA-JXMROGBWSA-N 408.417 3.594 30 1 HHEF C=C1[C@H](O)C[C@H]2[C@](C)(C[C@@H](O)C[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CCOC(C)=O 2356475312 XVUCUMWDJSQNSS-WQRAYAPSSA-N 422.562 3.560 30 1 HHEF COc1ccc(CNc2nnc(N3CCC[C@H](O)C3)c3ccc(C#N)cc23)cc1Cl 13834368 DMRQVIXUFNCNAR-INIZCTEOSA-N 423.904 3.737 30 1 HHEF N#Cc1c([C@H]2CCCNC2)cc(-c2c(O)cccc2OCc2ccccc2)nc1N 28340419 SMBKYSLSHYPLDQ-KRWDZBQOSA-N 400.482 3.954 30 1 HHEF CCCCCCCCC(=O)NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 34717654 VFIIXMUTKMMZAZ-GOSISDBHSA-N 406.548 3.826 30 1 HHEF C=CCN1C[C@@H]2[C@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC 40956535 OFZJESTZGFUIDV-TUACAJSNSA-N 408.542 3.986 30 1 HHEF CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570633 OUCJLZMSXXOMLO-FMKFIRIRSA-N 409.438 3.842 30 1 HHEF CCOC(=O)COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882143 MPCCDSLYBRYHRK-UHFFFAOYSA-N 420.292 3.646 30 1 HHEF CC(C)(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890429 GGOQXFSKIDFRSX-UHFFFAOYSA-N 407.297 3.825 30 1 HHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)C(F)(F)F)CC1 13833222 DJVGGWBBBINHRQ-PMACEKPBSA-N 416.447 3.835 30 1 HHEF C[C@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727168 ZMPFYNMLYLSRMT-IAGOWNOFSA-N 422.222 3.619 30 1 HHEF CC/N=C1\S/C(=C\c2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N1CC 1772616421 WQCXBHNQZYSZJB-QUBBQYHMSA-N 410.543 3.909 30 1 HHEF COc1cccc(CC2CCN(C[C@@H](O)COc3cccc(Cl)c3C#N)CC2)c1 28125305 FDZLQNSXDJQBHO-LJQANCHMSA-N 414.933 3.915 30 1 HHEF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC(C#N)(c3ccccc3)CC1)=N2 101827119 ZHQXZTGSFDJCHZ-SSEXGKCCSA-N 424.526 3.719 30 1 HHEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 140669759 LOAPLYILPRESKK-QQDOKKFESA-N 413.426 3.934 30 1 HHEF COc1nc2ccnc(C)c2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880582 SCKMRDCEGFXORK-UHFFFAOYSA-N 414.292 3.964 30 1 HHEF CC[C@H](C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1 587890452 HOPDILSMAAAUFP-ZDUSSCGKSA-N 407.297 3.825 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 2356422044 CSKJIGAKZXQTFO-RBZNFCBESA-N 418.486 3.623 30 1 HHEF C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c1O[C@H](c1ccc3c(c1)OCO3)CC2=O 14762719 HEQLSVWMTJXPGS-YJBOKZPZSA-N 412.438 3.619 30 1 HHEF biogenic,in-vitro COc1cccc(Oc2ccc(/C(=N/O)N[C@@H]3CCN(Cc4ccccc4)C3)cn2)c1 72101801 ALEXEXABSCYTOH-HXUWFJFHSA-N 418.497 3.882 30 1 HHEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@@]12O[C@H]1CCC2=O 254081125 XMCIJGUGZUPBQT-XGLIZLGISA-N 412.526 3.931 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(S(=O)(=O)CC#N)c1 587917716 RAMJKWUNYBWYBZ-UHFFFAOYSA-N 424.703 3.808 30 1 HHEF Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)O)=CN(C4CC4)[C@H]3[C@@H]2F)cc1C 53006951 QBPWIGRYEUZPFF-WOJBJXKFSA-N 400.425 3.601 30 1 HHEF CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2 169997220 UDLTUJYBFNCMJX-SFHVURJKSA-N 407.546 3.569 30 1 HHEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 299808998 FVXCHGXMWWPROL-IBCAFPOHSA-N 420.521 3.576 30 1 HHEF CC1(C)[C@H](NC(=O)c2ccc3nncn3c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 299816059 PMKKSVTXNKXYBM-MXVIHJGJSA-N 423.904 3.866 30 1 HHEF Cc1ncc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587878161 POPUSIDFBIKWLF-UHFFFAOYSA-N 411.672 3.759 30 1 HHEF CC(=O)CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882522 DUABIEKOJUTBDK-UHFFFAOYSA-N 418.276 3.571 30 1 HHEF C[C@H]1NCCO[C@H]1c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883469 MCFVWHHKPANNJN-IVZQSRNASA-N 417.336 3.753 30 1 HHEF CC(C)S(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896074 KSUAXAVXJGMDAT-UHFFFAOYSA-N 424.349 3.886 30 1 HHEF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C#N)c1)[C@@H]23 1772590436 JSTVTDFMVJQRTD-PDGJWGCVSA-N 401.576 3.612 30 1 HHEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccn2-c2ccc(C(F)(F)F)cc2)C1 1857546785 DZGGKTWXQKUCBC-GMJSKMFWSA-N 409.408 3.643 30 1 HHEF C=C1[C@H](O)C[C@@H]2[C@](C)(COC(C)=O)C[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CCOC(C)=O 2356475310 XVUCUMWDJSQNSS-PQZIIDKGSA-N 422.562 3.560 30 1 HHEF Cc1ccccc1CNC(=O)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO 28604488 FJPYDYJVFKESJV-JOCHJYFZSA-N 404.466 3.768 30 1 HHEF COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCSCC2)cc1 28963892 ZGWVWOPCMJVTJT-RUDMXATFSA-N 410.495 3.506 30 1 HHEF CCCCCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 34717652 SOXZJSXGGRMXDS-GOSISDBHSA-N 406.548 3.778 30 1 HHEF CC1(C)OCC(=O)C2=C1N=C1COC(O)=C1[C@H]2c1ccc(F)c(Br)c1 40576104 YUEAIGYBOUGUDY-CYBMUJFWSA-N 408.223 3.558 30 1 HHEF CCOC(=O)[C@@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422375 PIAVMJXSOUWFKC-DRSNIGMVSA-N 411.841 3.705 30 1 HHEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@@]21C 587561896 XUNDCEMIZRAZOB-HCJNYBNXSA-N 417.509 3.592 30 1 HHEF O=C1/C(=N\Nc2cnnc(O)c2Cl)c2ccccc2N1c1ccc(Cl)cc1 1857564592 UOBRGWFCXFAWJC-KQWNVCNZSA-N 400.225 3.984 30 1 HHEF C=C1C[C@H](O)[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CCC(C)=C[C@@H](O)[C@H]1OC(=O)C=C1C 2356389699 FIAASXIBKXGSHS-DXEQRZOZSA-N 416.558 3.894 30 1 HHEF C=C1C[C@@](COc2cc(C(=O)O)n(C)n2)(c2ccc(-c3ccccc3)cc2)OC1=O 26722905 HFEFAVJHQKQYHO-HSZRJFAPSA-N 404.422 3.563 30 1 HHEF COc1ccc(C(=O)N[C@@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC 40949684 JHZRDRWHVOVJCP-NRFANRHFSA-N 423.517 3.653 30 1 HHEF COCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(N(C)C)cc1 45226957 USJGRLMLIMVSAO-UHFFFAOYSA-N 424.486 3.589 30 1 HHEF CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@H](O)CCC(=O)OC 238740894 NIPHHOYHUCGJAB-CBYQKLIFSA-N 404.503 3.751 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(C(=O)O)ccc1[N+](=O)[O-] 587874747 FXUZHPSSFVMEDP-UHFFFAOYSA-N 421.236 3.505 30 1 HHEF CCOc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878628 NCCAYVLGINZHCY-UHFFFAOYSA-N 406.265 3.801 30 1 HHEF O=C(/C=C/c1ccc(CNCc2ccc3cc(Br)ccc3n2)cc1)NO 1772652793 RJHMQTBRTAQHFN-BJMVGYQFSA-N 412.287 3.806 30 1 HHEF COc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2 1857631874 DWYFTPSFJWSNCI-QGZVFWFLSA-N 417.412 3.644 30 1 HHEF C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC(=CCO)CO 2356563005 MUMIKPZQGINHTM-YBGCIBKWSA-N 420.590 3.937 30 1 HHEF COc1cccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)Cc4ccccc4)[C@@H]3CO)cc2)c1 95897515 DMVFOJPWTDQZAN-DGWZTRNLSA-N 412.489 3.784 30 1 HHEF CC(=O)OCCOCn1c(-c2cccs2)cc(-c2cccs2)c(C#N)c1=O 103267960 WGIIMWNBBWVOKT-UHFFFAOYSA-N 400.481 3.714 30 1 HHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)cc1 103876740 JWIUJCHNBHYUQQ-IPCAQAEESA-N 405.406 3.732 30 1 HHEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)CC1 587650751 CLQSWCYNEWECCT-UHFFFAOYSA-N 403.504 3.558 30 1 HHEF Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878240 SWDHDALBBPEOMM-UHFFFAOYSA-N 422.224 3.829 30 1 HHEF O=C(O)CSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896485 KODNHXYDGUFFDF-UHFFFAOYSA-N 408.306 3.881 30 1 HHEF COc1cccc2c3c(cnc12)CCN[C@@]3(CC#N)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 963046946 MTQNONVJIPIJIX-OSPHWJPCSA-N 422.529 3.755 30 1 HHEF C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3[C@@H]1Nc1cc(OC)ccc12 2356459935 FCEVLFGWAZSGTN-UCFCWBNQSA-N 403.482 3.764 30 1 HHEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 2356511725 NJFHXYMWTMIKKJ-KZULUSFZSA-N 400.427 3.919 30 1 HHEF C=C(C)C[C@]1(O)C(=O)N(Cc2cn(-c3ccc(OC)cc3)nn2)c2cccc(Cl)c21 205213703 YXHNKRNKUHNFQT-JOCHJYFZSA-N 424.888 3.630 30 3 HHEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2nccs2)c(Cl)c1 66077717 GTSMPQRIFXIMNH-QPJQQBGISA-N 419.854 3.585 30 1 HHEF C[C@@H](C#N)NC(=O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1 72315516 FUSHUKYXXFTOQV-ZDUSSCGKSA-N 403.467 3.508 30 1 HHEF O=[S@@]1O[C@H](c2ccccc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 84710668 OLIQJKKFJSYEAY-XJCBTKLQSA-N 410.282 3.847 30 1 HHEF COc1cccc2cc3c(nc12)[C@@H](c1ccccc1B1OC(C)(C)C(C)(C)O1)NCC3 963032278 HSDMRWMVJOAKMY-HSZRJFAPSA-N 416.330 3.778 30 1 HHEF C[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C 2356406238 QZAMIRPHNVBTIV-WMSRYYKTSA-N 400.559 3.713 30 1 HHEF C/N=C(\N)Nc1ccc(Oc2cccc(Oc3ccc(N/C(N)=N/C)cc3)c2)cc1 73195789 VQDRBLMTWXGWME-UHFFFAOYSA-N 404.474 3.984 30 1 HHEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95668027 KMTCVIQCKHHAAO-YTFSRNRJSA-N 408.523 3.685 30 1 HHEF CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(F)cc3)S2)c1 100248529 LBARNWZTRUEFDE-OLRQPGBRSA-N 401.463 3.815 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C(F)(F)F)nc1 587893163 VRQAPBLZOKJUAQ-UHFFFAOYSA-N 415.198 3.844 30 1 HHEF Cc1c(N)c([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893525 WFNQEIHZXCMVAT-UHFFFAOYSA-N 410.232 3.642 30 1 HHEF N#CCCN(CCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 5922492 LQFYGAHPGDBUDF-UHFFFAOYSA-N 404.474 3.882 30 1 HHEF N#Cc1ccc(CN2c3ccccc3C(OCc3ccccc3)=NS2(=O)=O)cc1 6580144 IVQUDEQGOWNYOY-UHFFFAOYSA-N 403.463 3.787 30 1 HHEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@H](CO)N3)cc1 95877764 SGNMYYGBCXDMJV-LJGDZFJRSA-N 416.521 3.571 30 1 HHEF COc1ccc(CCC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC 96906500 QWPKSGMKZMSMBL-UXBLZVDNSA-N 412.438 3.770 30 1 HHEF COc1cccc(-n2c(N/N=C\c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1 103295147 IGBSQZVGENHKLC-UCQKPKSFSA-N 415.409 3.749 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1O 587880171 GCGSUKQJMPGTLD-UHFFFAOYSA-N 406.265 3.504 30 1 HHEF Nc1ccnn1Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897620 MPSQGENPOIOMFR-UHFFFAOYSA-N 419.337 3.592 30 1 HHEF COc1cccc2c3c(cnc12)CCN[C@@]3(CC#N)[C@H]1CCN(C(=O)OC(C)(C)C)C1 963046947 MTQNONVJIPIJIX-XDHUDOTRSA-N 422.529 3.755 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CC#N)c1cccc(F)c1 963156301 ZPBNAOKFNJOKDD-FOIQADDNSA-N 417.462 3.686 30 1 HHEF CC(=O)c1sc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)nc1C 1857616851 WNWLIVAKOPZMPM-QBFSEMIESA-N 418.887 3.521 30 1 HHEF C=C1CO[C@]2(O)C=C3C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H](C)[C@@]3(C)C[C@]12O 2356439991 JJQRQIUKYIKXNV-VRRGIYRRSA-N 400.515 3.605 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC[C@]1(C)Oc3cc(O)c4c(c3C[C@@H]12)C[C@H](O)CC4=O 2356536502 LLZGCNVJOFHLTD-VMSQJVOUSA-N 410.510 3.773 30 1 HHEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)C)CC[C@H]1C)[C@@H]2OC(=O)C(C)=CC 2356549887 ICWOSXWEMHFBGY-GUDYGNRLSA-N 418.530 3.988 30 1 HHEF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H]1OC1(C)C 13307387 QQKKFVXSQXUHPI-JJEMHMFQSA-N 409.526 3.913 30 1 HHEF endogenous,in-man CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1 96921688 CHUOPMMSYZADNG-UHFFFAOYSA-N 405.437 3.894 30 1 HHEF COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1ccccc1 169688905 PIXPUSGFMLMDED-LPYMAVHISA-N 406.467 3.632 30 1 HHEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccn3)cc2C1=[N+](C)[O-] 169720139 DQONEIMWVVMFBU-UHFFFAOYSA-N 414.461 3.968 30 1 HHEF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(C#N)cc1 261072808 AKFXLDDSGNGHFM-FQEVSTJZSA-N 415.449 3.883 30 1 HHEF CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1 1857564115 LISXISRRNAENFL-UHFFFAOYSA-N 420.491 3.773 30 1 HHEF CC[C@@H](C)C(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@@]2(C)OC1=O 14610756 PDIQMKRQFHBXJF-OIRASMEMSA-N 406.434 3.692 30 1 HHEF biogenic N#CCNC(=O)[C@H](CSCc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 82064795 VQZXZKDYPJYXDX-KRWDZBQOSA-N 422.337 3.665 30 1 HHEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C1 82158602 BVRJWXOHTOGVHD-ROUUACIJSA-N 419.529 3.503 30 1 HHEF O=C(/C=C/c1cccc(O)c1O)c1cccc(NS(=O)(=O)c2cccc(O)c2)c1 138091748 ONMPDLTWLUCKDO-ZHACJKMWSA-N 411.435 3.500 30 1 HHEF N#Cc1cc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2cc1C(F)(F)F 587193971 VHVLAZMBORZKBK-UHFFFAOYSA-N 416.403 3.973 30 1 HHEF CN(C)CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886827 ZUUXCSUPSDPEAW-UHFFFAOYSA-N 405.325 3.644 30 1 HHEF C=CCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356864462 VVAMDGJGTZXPLE-GGAORHGYSA-N 405.631 3.539 30 1 HHEF COc1ccc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)cc1OC 13484641 FYNQDKIYMHHBRL-ZXMXYHOLSA-N 416.514 3.952 30 1 HHEF biogenic N#Cc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)cc1 13525833 VDURYDYMOOTFTE-UHFFFAOYSA-N 402.498 3.637 30 1 HHEF COc1cc(O)c(Br)cc1/C=C/C(=O)c1cc2c(cc1N(C)C)OCO2 71340346 MRWOEDLVQIXLCD-SNAWJCMRSA-N 420.259 3.854 30 1 HHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 103992825 ZIGDEBXJUJDOQJ-GMQRBVGNSA-N 414.414 3.941 30 1 HHEF CC1=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O[C@H](/C=C(\C)C/C=C\C(C)(C)O)C1 238788868 YJRDLHQRPAPWKM-JPQDSVBTSA-N 414.542 3.934 30 1 HHEF N#Cc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1C(F)(F)F 587006093 HABHHRXKTHFQNC-UHFFFAOYSA-N 407.153 3.926 30 1 HHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)cc(Cl)c3[nH]2)C1=O 587039640 UGFOLTHLDMIMBM-JTQLQIEISA-N 400.685 3.771 30 1 HHEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(F)cnc(Cl)c2[nH]1 587089534 UGHKUVHPPUQMNY-UHFFFAOYSA-N 415.599 3.833 30 1 HHEF N#CC[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572915 XLZVLCSPKBXVJC-NZQKXSOJSA-N 401.374 3.892 30 1 HHEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@@H](C)C#N)c(C)c2c1 587621545 VMRNSJYRCSXUTQ-NSHDSACASA-N 414.443 3.821 30 1 HHEF CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)c3ccc(C#N)cc3)c2)cc1 45338386 RXEBZMMATZDNTI-UHFFFAOYSA-N 412.493 3.802 30 1 HHEF N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 48972040 FGDRZTODQLVQGL-UHFFFAOYSA-N 414.469 3.576 30 1 HHEF CCC[C@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72182398 CNRPNRREXDVQQK-JPYJTQIMSA-N 416.470 3.613 30 1 HHEF CC=C(C)C(=O)[C@H]1[C@]2(CO2)[C@H]2CC[C@@H]3[C@@]4(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]4CC[C@@]31C2 2356498069 IESFNIDMDOGVEO-BDJUSHNOSA-N 416.558 3.985 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@](O)(c4ccoc4)[C@@]3(C)CC[C@H]21 2356498962 NTZZDCZIPLHZQF-IMEQGQTDSA-N 424.537 3.951 30 1 HHEF CC1=C[C@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 2356630031 ZJFFXSVSDIYELY-ZRBLBEILSA-N 407.558 3.945 30 1 HHEF C=CCCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356812195 BIJYZCMKGFFZNU-LADGPHEKSA-N 419.658 3.929 30 1 HHEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2ccccc12 10450234 QDPNRPVDVAUKDG-AWEZNQCLSA-N 418.902 3.578 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@]24COc5cc(OC)c(OC)cc5[C@]2(C4)C3=O)O1 27657102 BXHJYBODBXBBCL-UOKFIYJESA-N 406.434 3.631 30 1 HHEF O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)nc1)c1ccccc1 95576477 UYEJLPSWVRQELQ-LJQANCHMSA-N 422.872 3.600 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95864532 UOMDMFHFODBWDA-VXNXHJTFSA-N 402.469 3.595 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C(C)C)CC1 169308620 OQHKXBZYZAUOGD-GUHSWPSXSA-N 401.576 3.886 30 1 HHEF C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 238781579 PAXVNVHHFVFSMM-NKHPGPQMSA-N 422.606 3.966 30 1 HHEF Cc1nn(-c2ccccc2)c(O)c1/N=C1\C(=O)N(C)c2ccc(Br)cc21 1857544263 NHSPWHNJFKZGOI-FXBPSFAMSA-N 411.259 3.746 30 1 HHEF CCOc1cc(-c2c3c(C)[nH]n(-c4ccc(F)cc4)c-3nc(=O)c2C#N)ccc1O 103929335 FEIOOXCBSIEGNX-UHFFFAOYSA-N 404.401 3.756 30 3 HHEF C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC)c(OC2CCN(C(C)=O)CC2)c1 12225911 NXTUXWAXFXQMCK-YLJYHZDGSA-N 412.530 3.820 30 1 HHEF CCOC(=O)c1c[nH]nc1C#CCO[C@H](c1cccs1)c1cccnc1Cl 103260397 XPJRHYMBHGATTA-KRWDZBQOSA-N 401.875 3.854 30 1 HHEF CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)C4(C#N)CC4)cc3)C2)cc1 142345492 HFRFWQWMJCHEDW-KRWDZBQOSA-N 405.498 3.834 30 1 HHEF CO/N=C(/C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1 299858039 PSORSGLVGFXCQD-STZFKDTASA-N 404.488 3.809 30 1 HHEF COC(=O)c1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587571217 PQNDRNBFVMHQOG-HYBUGGRVSA-N 415.401 3.950 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(C(=O)O)ccnc12 587888000 AKIHWXBUZHYYOP-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF Nc1nc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891712 MCJUJJUEDGPHSO-UHFFFAOYSA-N 402.203 3.700 30 1 HHEF O=C1C=CC(NC(=O)c2cc(=O)c3ccccc3o2)=C/C1=C1\Nc2ccccc2S1 100609250 WTAXZDPEMSBIKU-HAHDFKILSA-N 414.442 3.975 30 3 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(C)(=O)=O 34389975 ZSVXIYUTHGYDPV-XUCMERPOSA-N 408.560 3.680 30 1 HHEF CCN(C)c1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc(C#N)cc2)n1 82158816 SJYDKGZDTNBQKJ-UHFFFAOYSA-N 403.461 3.583 30 1 HHEF O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1 84671472 HZKZFMPYUVIJBR-ULJHMMPZSA-N 423.433 3.965 30 1 HHEF C[C@@]12CC[C@@H]3[C@H](CCC4=C(OC(=O)CCC(=O)O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 253713696 WHTVSZCQLRMACB-JFXJTIIYSA-N 402.487 3.823 30 1 HHEF CC1(C)C(=O)NC2=C1C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc12 587525870 VQQYMWBVSJOHMJ-SANMLTNESA-N 413.473 3.876 30 1 HHEF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCC#N)c1 4153321 ZHITVCVQYSZWSH-RBBKRZOGSA-N 407.470 3.606 30 1 HHEF N#Cc1c2n(c3c(N4CCN(CCc5ccc(Cl)cc5)CC4)ncnc13)CCCC2 13559628 AVOFFGIDGIRWKK-UHFFFAOYSA-N 420.948 3.657 30 1 HHEF C=CCOC(=O)[C@H](C)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 28714328 SURGSSFZQWMPQR-AVMBBCFPSA-N 412.330 3.768 30 1 HHEF CCOC(=O)[C@@]1(O)C[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)O1 49808470 XMKZYRQJHAXBPO-VBKZILBWSA-N 423.303 3.848 30 1 HHEF Nc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OC(F)(F)O2 587891518 ADRQEULURVASQN-UHFFFAOYSA-N 413.207 3.608 30 1 HHEF COc1ccc(NC(=O)[C@@H]2C(=S)NC(=N)[C@H](C#N)[C@@H]2c2ccc(Cl)cc2)cc1 1857601119 QVZKPDYJUKQPKE-IXDOHACOSA-N 412.902 3.735 30 1 HHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1 34341752 NHILUXLDLNWQLL-VXKWHMMOSA-N 410.514 3.644 30 1 HHEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCc1ccccc1 35275017 GZRIZAOIPHBNGZ-QFIPXVFZSA-N 404.466 3.502 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]21 118930304 YDIQJONNFLVNGD-QAVSHOPCSA-N 412.526 3.849 30 1 HHEF COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@H]3CCC[C@H]2C3=NNC(N)=S)cc1 253650615 GNPHQWCAOLGWLI-XRXFAXGQSA-N 424.570 3.695 30 1 HHEF Nc1nc2cc(Cl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587890029 LHZKNEFVZZZXNT-UHFFFAOYSA-N 408.672 4.081 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(OC[C@@H]2CO2)c1 587896811 ZFJWTYWDEFHPMZ-GOSISDBHSA-N 408.256 3.621 30 1 HHEF CCOC(=O)CC[C@]1(c2cccc(C#N)c2)NCCc2cnc3c(OC)cccc3c21 963059515 RKKUCBDIGVPIQR-RUZDIDTESA-N 415.493 3.848 30 1 HHEF S=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)N1CCNCC1 1857766809 JSAWHZLBBCHVPT-LKUDQCMESA-N 408.571 3.809 30 1 HHEF C=C1C[C@H](O)[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=C[C@H](O)[C@@H]1OC(=O)C=C1C 2356537461 TWNFADMNOYVISL-UBOVSFMASA-N 418.574 3.688 30 1 HHEF COc1cc(C(=O)C=CC=CC=CC(=O)O)c(O)c([C@H](C)CCC=CC(=O)O)c1 2356615234 AHRYTOIRSZZUSM-OAHLLOKOSA-N 400.427 3.861 30 1 HHEF COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)cc1 4238601 ZFUZGEOETNSCRP-UHFFFAOYSA-N 417.400 3.707 30 1 HHEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(CNS(C)(=O)=O)cc2)cc1 28459416 KZHZSHDNXOWOPQ-UHFFFAOYSA-N 419.616 3.609 30 1 HHEF Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1 299818709 AKFMVXBPBWEURB-UHFFFAOYSA-N 403.467 3.793 30 1 HHEF CC1=NOC(=O)/C1=C/c1c(C(=O)NCc2ccc(F)cc2)n(C)c2ccc(F)cc12 474607089 JFMBFHLCDIFUCV-MHWRWJLKSA-N 409.392 3.703 30 1 HHEF CC(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587089812 YQCQETXAYAGSRH-UHFFFAOYSA-N 404.213 3.848 30 1 HHEF C[C@H](C#N)[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172470 CPIPLURUPYXOSU-XIDCRBKBSA-N 400.706 3.875 30 1 HHEF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCC#N)c1 4153317 ZHITVCVQYSZWSH-IFMALSPDSA-N 407.470 3.606 30 1 HHEF N#Cc1c(F)c(F)c(C(C(=O)c2ccc(F)cc2)=C2NCCCCN2)c(C#N)c1F 45374024 DRJJKECIOLDKPJ-UHFFFAOYSA-N 414.362 3.511 30 1 HHEF COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@H](CO)N3)cc1 95798525 HRBBGOIDWGNITJ-IEZKXTBUSA-N 416.521 3.571 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1 95898049 OSGUSCSJMGIYLG-BHIFYINESA-N 402.429 3.772 30 1 HHEF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C#N)c(C#N)cc2[nH]1 587053388 DRYXLRNPGXXDJK-GOSISDBHSA-N 422.832 3.995 30 1 HHEF CC(=O)C(=NNc1cccc(C(F)(F)F)c1)[C@@]1(C)NCCc2c1c(C(C)C)nn2C 962924905 XMLQUCIZGGGTTG-FQEVSTJZSA-N 421.467 3.980 30 1 HHEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2c1COC2 1857547264 CVPHTMDPLKKURH-UHFFFAOYSA-N 401.401 3.964 30 1 HHEF Clc1ccc(COc2ccc(Br)cc2/C=N/NC2=NCCCN2)cc1 28888911 VETHFKMPZFBLAN-FOKLQQMPSA-N 421.726 3.954 30 1 HHEF C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(C(C)(C)c3ccccc3)cc2)s[nH]c1=O 34802765 CNFOJUNYPYUQSD-AWEZNQCLSA-N 410.543 3.592 30 1 HHEF COCCCN1C(=O)C(O)=C(C(=O)c2cccnc2)[C@H]1c1ccc(C(F)(F)F)cc1 71318056 KYLSQLDAQDRMOB-QGZVFWFLSA-N 420.387 3.715 30 1 HHEF N#CC1CCN(c2nccnc2O[C@H]2C[C@H](Nc3ccc4ccccc4n3)C2)CC1 146138257 VYSBRIWGOSJOAM-KDURUIRLSA-N 400.486 3.787 30 1 HHEF CCn1c(CN)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886698 PMIAUMGNZDSVFE-UHFFFAOYSA-N 415.324 3.532 30 1 HHEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)c3ccoc3)[C@H]12 2356655449 GCDJINODTXYWBW-WTGUMLROSA-N 400.427 3.521 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCCc2ccccc21 13472984 NEVHGNNWXYABCA-VWPQPMDRSA-N 422.550 3.946 30 1 HHEF CO[C@H]1C[C@]2(O)C(=O)C=C3O[C@@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C=C3[C@@H]2O1 32296600 CMULOZRGTMXKCI-YIKRVMLOSA-N 402.531 3.903 30 1 HHEF CCc1nn2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C(C)C 72114115 TZNKSIBNBXCYHP-OUKQBFOZSA-N 406.530 3.868 30 1 HHEF O=[N+]([O-])c1cccc(S(=O)(=O)O[C@@H](CNCc2ccccc2)c2ccccc2)c1 73366693 LDDXCYOQZDXBGQ-NRFANRHFSA-N 412.467 3.831 30 1 HHEF CO[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 85487036 FXLBANRZZCQZSC-BBIVEYOYSA-N 404.503 3.697 30 1 HHEF biogenic,in-vitro CCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884544 MHBPGIWCOPVEGH-UHFFFAOYSA-N 403.309 3.844 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCC(=O)N2 587884932 VORTYPHMLABZID-UHFFFAOYSA-N 401.293 3.979 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 587909514 YJCCQCJHNHLWRK-UHFFFAOYSA-N 401.809 3.857 30 1 HHEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@H]21 2356672084 WETZKRVINBGRBT-HCMRKPPSSA-N 424.537 3.916 30 1 HHEF O=S(=O)(/N=C(/NO)Nc1ccc(Cl)cc1)c1ccc(-c2cccs2)cn1 26379035 CSYJJQLKKUOKSI-UHFFFAOYSA-N 408.892 3.599 30 1 HHEF N#CCNC(=O)[C@@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)c1ccc(Cl)cc1 82064433 ORSZMCJPMKMJCH-MRXNPFEDSA-N 410.688 3.628 30 1 HHEF Cc1nc(Br)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889976 IQHAMGMEAUXLEW-UHFFFAOYSA-N 413.102 3.565 30 1 HHEF COc1ccc(O)c(C(=O)OCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c1 28397282 SESPMDZYKXZRQL-UHFFFAOYSA-N 410.422 3.865 30 1 HHEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 45299210 TZFKWRSPGMBYKF-QJIOVAHFSA-N 414.481 3.952 30 1 HHEF CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccc(F)cc1 72123552 OCYWTBZQMATNNC-KRWDZBQOSA-N 408.886 3.566 30 1 HHEF CC[C@H]1C=NN(/C(=N/S(=O)(=O)c2ccccc2Cl)NCc2ccccc2)C1 72139625 BIHUZGIRKQUXBU-HNNXBMFYSA-N 404.923 3.502 30 1 HHEF CC(=O)Nc1cc(-c2cccc(/C(O)=N/CCO)c2)cn2c(-c3ccccc3)cnc12 82082735 CAJJHPYGYFHCDB-UHFFFAOYSA-N 414.465 3.924 30 1 HHEF COc1cc(Br)c([C@H](N)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1OC 586976518 VPXGKUAGGMTKRI-HNNXBMFYSA-N 421.682 3.916 30 1 HHEF COc1cc(OC)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2c1 587089067 INOXRQVSHWWJNV-UHFFFAOYSA-N 422.228 3.662 30 1 HHEF COC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587730029 FETCIGFQAUITKZ-FKIZINRSSA-N 417.278 3.801 30 1 HHEF N#Cc1ccc(/C=C/c2nc3cc(N)ccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 653876707 VHWZZYIFFGZGBL-DHZHZOJOSA-N 408.417 3.708 30 1 HHEF CN1CCN(c2ccc(-c3cccc([C@@H](CC4CC4)C(=O)NCC#N)c3)cc2)CC1 13525739 OMUUAINOWNXZJK-XMMPIXPASA-N 402.542 3.629 30 1 HHEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] 40380332 NPGOMSITGJCPQB-UHFFFAOYSA-N 415.249 3.563 30 1 HHEF N#Cc1ccnc(N2CCC(N[C@@H](c3ccc(Cl)cc3)c3cccnc3)CC2)n1 72142294 AJINHUJEPKNHOH-NRFANRHFSA-N 404.905 3.745 30 1 HHEF C[C@H](Cc1ccc(C#Cc2cnc(NCc3ccccc3)nc2)cc1)NC(=O)C1CC1 113409074 PJUVWELOXCWGDH-LJQANCHMSA-N 410.521 3.946 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc(O)n[nH]2)cc1 587883739 VMKGOYYSZSSDOD-UHFFFAOYSA-N 400.265 3.800 30 1 HHEF O=C(O)CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886805 ZHRGHISFRKUPBS-UHFFFAOYSA-N 406.265 3.557 30 1 HHEF N#Cc1cncnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653681691 FUZLEGHZXWDCEJ-UHFFFAOYSA-N 423.432 3.668 30 1 HHEF C[C@H](C#N)[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172469 CPIPLURUPYXOSU-IHPSOHBWSA-N 400.706 3.875 30 1 HHEF COc1ccc(C(=O)/C=C/c2[nH]nc3c2Cc2cc(OC)c(OC)cc2-3)cc1OC 1857568132 BBDIOLGOBLOSQF-VOTSOKGWSA-N 406.438 3.911 30 1 HHEF CC[C@@](C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1 13806703 MMMWNHFJRBVQKN-HSZRJFAPSA-N 406.534 3.598 30 1 HHEF CCOC(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 13813450 FQPSHGVXEHSFQP-JOCHJYFZSA-N 415.497 3.871 30 1 HHEF COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1OC 28948869 UNYBKRIJQHUHAY-UHFFFAOYSA-N 413.524 3.959 30 1 HHEF CN(C)CC/N=C(\O)c1cccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)c1 82082751 KRFPKEQYRAZMJU-UHFFFAOYSA-N 417.488 3.992 30 1 HHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@H](CC2(C)C)[C@@]2(C)CCC[C@@]3(C)[C@@H]2O)cc1 195467433 NMSDNZCGHSBWGX-JRHMYSSDSA-N 404.576 3.863 30 1 HHEF CCCNC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894258 FHLJWTMVRBUXNT-UHFFFAOYSA-N 421.299 3.983 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(=O)O)CC2)c(F)c1 587894527 NMSWAZCGMHOWKO-UHFFFAOYSA-N 420.267 3.959 30 1 HHEF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(/C=C/C(=O)NO)cn2C 1857550049 HGLGWAOKLCBLGB-VQHVLOKHSA-N 408.454 3.784 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@@]21C 2356446336 FOYRDDNHAXUWDF-QBHJEPNRSA-N 416.514 3.906 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC(=O)[C@@H]1C(C)(C)CCC[C@@]12C 2356599878 PJDYLLGHZPPGCW-SWUCNREESA-N 406.519 3.762 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccn1 95897796 UILRHRGGWHBRQZ-VSWRBZCFSA-N 409.489 3.674 30 1 HHEF COc1ccccc1Oc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1 142354648 NSSKYSPNAICARX-QGZVFWFLSA-N 401.466 3.744 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccc3c(c1)OCO3)O2 587392222 RWVHDOJSKRBWLK-HXUWFJFHSA-N 416.437 3.790 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc(Br)n1C 587890249 XFWZBAHPCIMIIS-UHFFFAOYSA-N 415.118 3.508 30 1 HHEF CCOC(=O)C(=O)c1cc(OC)c(OC)cc1C#Cc1cc(Cl)ccc1OC 587900727 QJFURVNJBXUOTM-UHFFFAOYSA-N 402.830 3.511 30 1 HHEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cccc([C@@H](C)O)c1 1857613321 KOYJGFBHXBBJOW-LSDHHAIUSA-N 408.889 3.947 30 1 HHEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NCC#N 14971272 MQVPDECTVKAJFG-OALUTQOASA-N 404.436 3.996 30 1 HHEF O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cnc4ccccc4c3)n1)CC2 113843661 LSWUBDMWMICQIZ-HXUWFJFHSA-N 411.465 3.780 30 1 HHEF CCCCCCCCO[P@](=O)(O)OCCSC(=S)N1CCN(C)CC1 299822660 BTPXVFCTOMXADZ-UHFFFAOYSA-N 412.558 3.746 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1 587760853 MFZGOEGIAWMNBY-MVBJNABHSA-N 424.314 3.708 30 1 HHEF CN(C)CCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879202 MHQSHWDVCKCAEU-UHFFFAOYSA-N 405.325 3.644 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(O)c(C(=O)O)c1 587880539 QCPLGWQQSXTZRU-UHFFFAOYSA-N 412.656 3.761 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc(CO)[nH]n2)cc1 587883375 IUKOQAMCTOVIES-UHFFFAOYSA-N 414.292 3.586 30 1 HHEF C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@H](O)CC(C)=C([C@@H](OCC)C[C@@]2(C)CC[C@H]1O)C3(C)C 2356306061 BNHGKUDWYJNWNF-CRVYNOPWSA-N 406.563 3.784 30 1 HHEF C=C1[C@H](OC(C)=O)C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]12 2356406114 NCTAMOJSOIBQHX-UBBRYJJRSA-N 408.491 3.529 30 1 HHEF C=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1 5976086 VCFRLEKMUFAPQV-UHFFFAOYSA-N 402.501 3.543 30 1 HHEF COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)c1 95584632 UERADRDLUYGQPV-IBGZPJMESA-N 415.497 3.552 30 1 HHEF CCCC#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1S(=O)(=O)c1ccccc1C)[C@@H](CO)N2 95667885 OOKLFWILHLOMKD-KWOQKUFVSA-N 424.566 3.685 30 1 HHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@@H]1CO 95878760 FSPATWAOIFILJZ-OPHFCASCSA-N 401.510 3.726 30 1 HHEF CC(C)(COC(=O)c1ccc2c(c1)OCO2)CC1=C(O)c2ccccc2C(=O)C1=O 100076936 OBJIGRUMXMZJRX-UHFFFAOYSA-N 408.406 3.723 30 1 HHEF biogenic,in-vitro CCNCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885941 GWFVARQIUJCRQZ-UHFFFAOYSA-N 405.325 3.692 30 1 HHEF CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(C)n1 1857773092 FRNNIDLCVUMRMB-UHFFFAOYSA-N 402.454 3.806 30 1 HHEF N#C[C@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95667950 AIULFUOHNRRCAM-LSQMVHIFSA-N 400.453 3.914 30 1 HHEF C[C@@H](Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O 587878991 FBPXWUCZURTGJW-CYBMUJFWSA-N 406.265 3.556 30 1 HHEF CC[C@@H]1O[C@@H]1CC=CCC=CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 2356616140 QGOOHFJSKVIFAC-SLFFLAALSA-N 422.566 3.622 30 1 HHEF O=S(=O)(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 33319930 DLSYZAUVLJMJMW-KQWNVCNZSA-N 402.479 3.852 30 3 HHEF O=[N+]([O-])c1ccc(N/N=C(/Cc2ccccc2)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 13472288 GUSKADNTFGDEHQ-XLNRJJMWSA-N 408.370 3.973 30 1 HHEF O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2 13580084 SBEMSACUKYANAZ-OAHLLOKOSA-N 410.264 3.539 30 1 HHEF N#CCCN(CCC#N)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F 82151385 HKGZZHPDGRAZRL-UHFFFAOYSA-N 406.465 3.543 30 1 HHEF N#Cc1ccc(OC[C@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103286328 PMWIXVLWHFXWFG-GOSISDBHSA-N 420.431 3.860 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nnc(C(F)F)n2c1 587892082 KLHJMBVSMOTRJX-UHFFFAOYSA-N 409.223 3.684 30 1 HHEF CNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1 587913699 CTMJBODWYLQTJY-UHFFFAOYSA-N 403.809 3.675 30 1 HHEF CC1=C[C@@H]2C(=O)OC[C@@]23[C@]2(CC[C@H]4C(C)(C)C(=O)C=C[C@@]4(C)[C@]24C[C@@]3(C)C(=O)O4)C1 2356870130 XNNKZFPTGJMCHG-UUYHGEBBSA-N 410.510 3.769 30 1 HHEF COc1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)ccc1O 5005974 RJMNZLSYAPNFGJ-AWQFTUOYSA-N 411.809 3.570 30 1 HHEF C=C1C(=O)[C@@]2(C)C(=O)O[C@@]34C[C@@H](C)C(C(=O)O)=C[C@H]3CCC[C@H](C)C[C@@H](C)[C@@H]1O[C@@H]24 6037561 KQZIMLFKBWIOJJ-BUHGLHQASA-N 416.514 3.694 30 1 HHEF in-vitro C=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 14856203 HUPGTAGQEXENPN-WYXRQVMRSA-N 402.443 3.540 30 1 HHEF biogenic,in-vitro CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 82231116 QMBGDWVVYSXZCH-SUMYHPRJSA-N 401.459 3.995 30 1 HHEF C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1 198589061 UPAZQNSNYGRMJX-VSUNYVQISA-N 412.482 3.772 30 1 HHEF COc1cc(C(=O)O)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874838 IHGZSQWABQGCQI-UHFFFAOYSA-N 406.265 3.605 30 1 HHEF Cc1c(CO)[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886130 DCWJCZDGDFBUEK-UHFFFAOYSA-N 401.293 3.986 30 1 HHEF CCNC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894316 YNSXGKPNZWUREE-UHFFFAOYSA-N 407.272 3.593 30 1 HHEF C=CCCn1cc(-c2ccc(Cl)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O 1857543136 NRTSFXVZIHRSAM-UHFFFAOYSA-N 411.889 3.699 30 1 HHEF C=C1C[C@H](O)[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CCC(C)=C[C@@H](O)[C@@H]1OC(=O)C=C1C 2356389701 FIAASXIBKXGSHS-UWWOBHONSA-N 416.558 3.894 30 1 HHEF C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 2356868364 XAQKHAZJCNOVHL-USRYEYIWSA-N 416.470 3.543 30 1 HHEF C=C[C@@](C)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 36402246 YWLGRHPRVPRHJD-HZFCWUHPSA-N 422.606 3.966 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(Cl)ccc2Oc2nc(N)c(C#N)cc21 587378757 DPGPVAKHNPHZFR-JOCHJYFZSA-N 418.840 4.094 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 95909955 VBDNBIGLCTYMIY-VAIQPISXSA-N 416.514 3.906 30 1 HHEF biogenic,in-vitro O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCCN(CCc3ccccc3)CC1)O2)NO 116484605 JYAIGXVBIZZBEC-GVODCENMSA-N 420.509 3.638 30 1 HHEF CC(C)COc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878023 MNKSNNMJDVPRHL-UHFFFAOYSA-N 420.340 3.903 30 1 HHEF C[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587884429 LQJREFWXPJGKHX-AWEZNQCLSA-N 404.293 3.967 30 1 HHEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc[nH]c12 587889109 RUDJUSQEKPXOFG-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF CC(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894654 UEKKPRJXHKWCJW-UHFFFAOYSA-N 421.299 3.981 30 1 HHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@@H]2OC2(C)C)COC(C)=O)[C@H]1C(=O)OC 2356551535 IUVFOVFYOYFLRB-YCNIMBIBSA-N 406.519 3.737 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)[C@H](O)Oc2cc(OC)c(OC)cc2-4)O1 1733353 FQWPFJMIQXANSW-IQMFZBJNSA-N 408.406 3.740 30 1 HHEF biogenic O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCc1cccnc1)NO 36409636 QAAVMDJOBPIAGN-JLHYYAGUSA-N 412.493 3.978 30 1 HHEF C=CCN1C[C@H]2[C@H](Oc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1OC 40422917 OFZJESTZGFUIDV-FGCOXFRFSA-N 408.542 3.986 30 1 HHEF CN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F 58538150 CZLJABZJYZVKFX-UHFFFAOYSA-N 403.408 3.856 30 1 HHEF 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)o1 101514626 UXRQBTIHZAIGTD-OJVPQAAASA-N 401.459 3.993 30 1 HHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)cc(Br)c3[nH]2)C1=O 587038912 NUIIWXRJQORQEG-JTQLQIEISA-N 400.685 3.771 30 1 HHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(N)C(=O)c1ccccc12 587704197 ILLVFTQUONHILX-UGZDLDLSSA-N 421.697 3.971 30 1 HHEF CN(C)C(=O)c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893823 FYCALUVWVOGXFK-UHFFFAOYSA-N 407.272 3.545 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(C(=O)NC2CC2)c1 587893848 GUVNUIHKBWWARQ-UHFFFAOYSA-N 419.283 3.735 30 1 HHEF O=C(O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894226 DUKOIBPBVXXQFU-SOFGYWHQSA-N 406.240 3.941 30 1 HHEF COC(=O)CCn1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cn1 963197776 ZXGVTTMMJYTYNB-ISKFKSNPSA-N 400.482 3.659 30 1 HHEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@]1(C)C[C@H]3O 2356775052 GRCJEWWUGQRHKO-HBBOYEFZSA-N 414.542 3.613 30 1 HHEF COc1ccc(-c2ccc(-c3csc4ccccc34)n2CC(=O)N=C(N)N)cc1 29040161 IITZQBZOSNNFHD-UHFFFAOYSA-N 404.495 3.845 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(C)C)C=C[C@]2(C)CC1 45334842 OQHKXBZYZAUOGD-LWULDESKSA-N 401.576 3.886 30 1 HHEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc2c1=O 101659548 KBIRJUUJIOKTBK-LSCVHKIXSA-N 401.777 3.552 30 1 HHEF C=CCc1c(-c2ccccc2)n(C2=NNC(=S)N[C@@H]2N)c2ccc(SC)cc12 169346631 WLTSBAMFMVCHSQ-IBGZPJMESA-N 407.568 3.683 30 1 HHEF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(C#N)cc2)C(=O)OC)cc1 1772595674 MCYNFUYXISWWRG-GAJHUEQPSA-N 408.498 3.946 30 1 HHEF CCN(CC)Cc1ccc2cc([C@H](OC(N)=O)c3ccc(C(=O)NO)cc3)ccc2c1 72190127 JMPADURXISGEDM-JOCHJYFZSA-N 421.497 3.985 30 1 HHEF investigational N#Cc1c(-c2ccc(F)cc2F)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O 103221416 VKSPHQQSLSJJRP-UHFFFAOYSA-N 400.366 3.787 30 1 HHEF COc1ccc(OCC#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880326 WXPQMVYOGQKQFY-UHFFFAOYSA-N 403.265 3.615 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CSCCC(=O)O)cc1 587919138 GXUNRLAOXDESRK-UHFFFAOYSA-N 403.887 3.895 30 1 HHEF COc1cc([C@H]2/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)c3cccn32)ccc1O 653918552 VXLIXBPEBAEVIJ-NMQRCDEWSA-N 407.422 3.794 30 1 HHEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC=CC(=O)[C@]12O[C@@H]1[C@@](O)(C(C)C)NC2=O 2356485912 XZVKIKHZFWAUBT-NZAKSXKKSA-N 401.547 3.855 30 1 HHEF CCCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C 26827339 NOWGQMKMQVWYRP-MFKUBSTISA-N 421.594 3.887 30 1 HHEF CCCCCCCCSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)o1 43552927 UVLUMABEPRKOTE-UHFFFAOYSA-N 422.942 3.966 30 1 HHEF O=C1CCCC2=C1[C@H](c1ccc(F)c(C(F)(F)F)c1)C1=C(CCS1(=O)=O)N2 103303482 KNVPODXBBUYXII-HNNXBMFYSA-N 401.381 3.569 30 1 HHEF CC1(C)[C@H](NC(=O)c2cnc3ncccn23)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 261080398 BPBNRBPFAJMRAQ-WGSAOQKQSA-N 423.904 3.866 30 1 HHEF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cccc(C#N)c1 261165432 RVAUVLWFTKUCEQ-FQEVSTJZSA-N 415.449 3.883 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(I)cc1)O2 587387547 UMYKOLBIBYPJMP-GOSISDBHSA-N 418.234 3.956 30 1 HHEF Cn1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1N 587883717 ULANYIIIQWDPOK-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cnc2cc(Br)ccc2c1 587938780 ACYJVTRFKJEGDS-UHFFFAOYSA-N 417.259 3.992 30 1 HHEF CCOC(=O)C1C/C(=C\c2ccc(O)c(O)c2)C(=O)/C(=C/c2ccc(O)c(O)c2)C1 13479084 RTDJNOJBDXSVBT-BGPOSVGRSA-N 410.422 3.518 30 1 HHEF Cc1ccc(Cn2cc(Cc3ccc(F)cc3)cc(C(=O)/C=C(\O)C(=O)O)c2=O)cc1 103002906 RIYBSJAFJVIPSC-UUYOSTAYSA-N 421.424 3.644 30 1 HHEF CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)nc1OC 113809790 GIGLOUBLJGBNFW-JOCHJYFZSA-N 417.513 3.803 30 1 HHEF COC(=O)c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC)c1 587874822 HRZSNBGCLJKPHM-UHFFFAOYSA-N 420.292 3.693 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc2ccc(F)cc2c1=O 587896710 XEUNAUFYVNBSHC-UHFFFAOYSA-N 404.224 3.949 30 1 HHEF CC(C=CC(=O)O)=CC(C)=C[C@@H]1C(=CC(=O)CO)C(C)=C[C@@H]2C[C@H](C)[C@H](O)[C@H](C)[C@H]21 2356536631 OQJAHXQKGGHDPO-VCENNASNSA-N 414.542 3.853 30 1 HHEF COc1cc2c(cc1OS(=O)(=O)/N=C(/C)O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 28474244 RRYZGXVCDNSUCV-KJOVKWNASA-N 421.515 3.720 30 1 HHEF CC(C)C[C@H](NC(=O)OCc1ccccc1CCc1ccccc1)C(=O)NCC#N 82065170 OGSKINTVWFIKEX-QFIPXVFZSA-N 407.514 3.752 30 1 HHEF N#Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1F 220157118 UHDVQBGIQJZDSB-UHFFFAOYSA-N 412.377 3.696 30 1 HHEF Nc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)on1 587883277 DQJRWPVBVMIJDE-UHFFFAOYSA-N 400.265 3.941 30 1 HHEF N#Cc1c(Br)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887132 BEHLYJBGJDHHNE-UHFFFAOYSA-N 423.097 3.733 30 1 HHEF C[Si](C)(C)C#C[C@@]1(C(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705167 JNTJMJBVZHMJOW-CZUORRHYSA-N 409.402 3.785 30 1 HHEF COc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1857631873 DWYFTPSFJWSNCI-KRWDZBQOSA-N 417.412 3.644 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@@](O)(c4ccoc4)[C@@]3(C)CC[C@H]21 2356498964 NTZZDCZIPLHZQF-XYXWETJSSA-N 424.537 3.951 30 1 HHEF COc1cccc(N2CCN(C/C(O)=N/c3nnc(-c4ccccc4)s3)CC2)c1 20142502 XZUXAFOMIZNOEV-UHFFFAOYSA-N 409.515 3.624 30 3 HHEF COc1cc([C@H]2O[C@@]3(c4cc(OC)c5c(c4)OCO5)O[C@@]3(C)[C@@H]2C)cc2c1OCO2 95558487 CVGWCATWCAZNFN-YMIXRQRSSA-N 414.410 3.511 30 1 HHEF CCCCCN(CCc1ccc2c(c1)OCO2)Cc1ccc(/C=C/C(=O)NO)o1 96915106 QOHLDCOJWHLRNF-CSKARUKUSA-N 400.475 3.762 30 1 HHEF COc1ccc(C(=O)c2c3n(c(=N)c4c(F)c(C#N)c(F)c(Cl)c24)CCO3)cc1 102827694 BWFQEZXYHBABAG-UHFFFAOYSA-N 415.783 3.556 30 1 HHEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)C)c(C#N)c2c1 587621008 LJNPISSLVNMGEL-UHFFFAOYSA-N 414.443 3.881 30 1 HHEF COc1cc(C(=O)C=CC=CC=CC(=O)O)c(O)c([C@@H](C)CCC=CC(=O)O)c1 2356615233 AHRYTOIRSZZUSM-HNNXBMFYSA-N 400.427 3.861 30 1 HHEF COc1ccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2C)cc1 103659712 NCMCXMZAYNJAIJ-CFBLSMTOSA-N 402.244 3.509 30 3 HHEF CCCC#Cc1ccc([C@@H]2[C@H]3CN(Cc4cccnc4)CCCCN3[C@H]2CO)cc1 95875449 SROZJOHGSPQOCT-UODIDJSMSA-N 403.570 3.658 30 1 HHEF O=C(C1CCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21 95878814 KGLZMHKBWIWKBY-AGILITTLSA-N 404.485 3.702 30 1 HHEF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(Nc2cc(C#N)ccn2)c1 114344902 RQAXQHGKLHCEHQ-CQSZACIVSA-N 409.453 3.912 30 1 HHEF COc1cc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O 206461110 LUXHNMNHDPKHBY-CNAOLAIUSA-N 404.503 3.681 30 1 HHEF COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)ccc1O 238789502 UFAJJJAXWIXIJS-CQYJPRIFSA-N 404.503 3.847 30 1 HHEF Cc1cc2ncc([N+](=O)[O-])n2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891295 XDLZTEDBKWKEDR-UHFFFAOYSA-N 417.252 3.568 30 1 HHEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC 653816273 AHYITWBFECTSSJ-AWEZNQCLSA-N 416.481 3.732 30 1 HHEF CC[C@]1(c2ccc(OC[C@H]3CO3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962703448 BVDYEITVRYENNK-HFSMHLIXSA-N 405.416 3.764 30 1 HHEF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3[C@@H]3O[C@@]312 2356688530 COACIYPSALVTGG-LFPHASEDSA-N 408.542 3.825 30 1 HHEF CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc2c(c1)OCO2 169295369 MVBXHMPGMKYCAA-SGNDLWITSA-N 407.466 3.814 30 3 HHEF CCOC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C)cc2C)C=C[C@@H]1OC(=O)OCC 13783129 ZXQQBBKWKGMNQQ-HSALFYBXSA-N 402.443 3.693 30 1 HHEF C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)c(=O)oc2cc(OC)c(OC)cc24)O1 14718692 NNRGXPSSXAAPIW-ZDUSSCGKSA-N 422.389 3.655 30 1 HHEF biogenic Nc1cccc2c1C(=O)/C(=C\c1cc(Br)c(O)c(Br)c1)C2=O 26494934 QZGOZPOODXXEEE-WTKPLQERSA-N 423.060 3.962 30 1 HHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCCCC1 27619052 WJDUVOGIVYWHMG-SFTDATJTSA-N 402.535 3.982 30 1 HHEF COc1ccc(CC#Cc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1 29133035 HGWNWHHVVVGHQI-UHFFFAOYSA-N 424.456 3.746 30 1 HHEF CCCCCCCCCCCCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O 44265392 OXMFZZNRBMPQLW-LEWJYISDSA-N 404.551 3.869 30 1 HHEF COc1ccc(C)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21 71330987 RHSIAFAYCQNOJH-UHFFFAOYSA-N 405.498 3.627 30 1 HHEF COc1ccc(F)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194961 YNUMHPYXJFJZCO-UHFFFAOYSA-N 417.393 3.833 30 1 HHEF COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc([N+](=O)[O-])cc1C#N)[C@@H](C2)C3=O 587430708 BJUVWIGHHAMHDS-AOMKIAJQSA-N 401.378 3.754 30 1 HHEF Nc1ccc(C(F)(F)F)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891763 NVCPYVPTABLMCR-UHFFFAOYSA-N 402.203 3.700 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2nnc[nH]2)ccc1Oc1ccccc1-c1ccccc1 95580740 ZDYQIYKQRLSWCE-UHFFFAOYSA-N 417.450 3.936 30 1 HHEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-c1ncccn1 96167311 PFBVYJILAFCGTI-NVXWUHKLSA-N 417.444 3.621 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2/C3=N/O)O1 101152278 ZGTMNDMFHPTEJY-OAQBUZOJSA-N 409.438 3.699 30 1 HHEF C=CCOC(=O)[C@H]1C(C)=NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 169729903 JRYFJNODQFCHNI-LEWJYISDSA-N 408.454 3.845 30 1 HHEF Cc1cccc2c1cc(/C=C/C(=O)c1cc(Br)ccc1O)c1nnnn12 1857603247 YWSPKWQGMZUAPN-FNORWQNLSA-N 409.243 3.950 30 1 HHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(O)CC[C@H]1OC(C)=O 2356791947 JDVWFZOGHBRORS-SPLRZNHESA-N 422.562 3.797 30 1 HHEF Cc1cc(C)cc(Nc2nnc3n2S(=O)(=O)c2cc(C#N)c(Cl)cc2S3)c1 31909994 FSNBMYRSBZDERO-UHFFFAOYSA-N 417.903 3.865 30 1 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@H](OC(C)=O)C2)cc1 38939168 WJVBZOIYEYKNKM-GOSISDBHSA-N 412.438 3.536 30 1 HHEF CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82069220 LCBSTFXUABONNL-OAQYLSRUSA-N 416.477 3.948 30 1 HHEF N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1 95552492 XQUAGZLGGXLBJT-HZPDHXFCSA-N 424.932 3.685 30 1 HHEF CC(C)(C)OC(=O)[C@H]1CC[C@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 221231651 OSHWAHCVJQUXFL-HDMKZQKVSA-N 409.490 3.548 30 1 HHEF COc1cc(N)c(I)cc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587180263 LVPDZKQXSQZYTK-UHFFFAOYSA-N 424.629 3.950 30 1 HHEF O=C(/C=C/c1ccc2c(c1)OCO2)c1c(CO)oc2cc(Br)cnc12 587274653 XUXIKIFKGLKBSI-HNQUOIGGSA-N 402.200 3.707 30 1 HHEF CC1(C)[C@H]2CC[C@@H](CCCCO)[C@@]13CC(=O)C(CCC[C@@H]1CCNC(=N)N1)=C3C2 2356365246 IOFZYENMUYBIEY-NDBKNAECSA-N 401.595 3.917 30 1 HHEF COc1cc(Br)cc(/C=N/NC(=N)N)c1OCc1ccc(Cl)cc1 28888832 PGCSGHLAKPSCJY-ODCIPOBUSA-N 411.687 3.507 30 1 HHEF CC(C)=C1C[C@@](CO)(COC(=O)c2ccc(C#Cc3ccc(C)cc3)cc2)OC1=O 42892015 PGBOLFMQGRFIRL-RUZDIDTESA-N 404.462 3.566 30 1 HHEF N#Cc1ccc(NC(=O)NCc2cccc(NC(=O)CC[C@@H]3CCCNC3)c2)cc1 45339139 ZAPZMLYNSKIPSW-SFHVURJKSA-N 405.502 3.598 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCC1 95798535 UOMDMFHFODBWDA-KMDXXIMOSA-N 402.469 3.595 30 1 HHEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2ccccc2C1 169700371 TWSDZWSGUIOPLA-AREMUKBSSA-N 406.489 3.911 30 1 HHEF NC(=O)c1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587887936 FVOAWAPGQLFZNZ-UHFFFAOYSA-N 411.288 3.956 30 1 HHEF CC[C@H](C)[C@H](N)[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696097 KAIRSFXRWMXVBP-LZLQAHNRSA-N 416.337 3.574 30 1 HHEF C=CCC(C)(C)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N 13588836 XLFLOQIOYZSTCT-IBGZPJMESA-N 410.909 3.741 30 1 HHEF C=CCN1C[C@@H]2[C@@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC 40951312 OFZJESTZGFUIDV-ZTCOLXNVSA-N 408.542 3.986 30 1 HHEF Cc1noc(C)c1C(=O)NC1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72102899 MBPZDGDWUVJCQK-HSZRJFAPSA-N 415.497 3.542 30 1 HHEF C[C@H](/N=C(\O)[C@@H](C)N1Cc2ccc(-c3ccnn3C)nc2C1=O)c1ccc(F)cc1 82083979 WEZYZWCEPWGQOZ-UONOGXRCSA-N 407.449 3.683 30 1 HHEF N#C[C@H](C(=O)NCc1cccs1)c1nc2ccccc2nc1N1CCCCCC1 95582522 XZEZHNHAUPOQEQ-KRWDZBQOSA-N 405.527 3.995 30 1 HHEF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)CC2=O 587473945 ATBMIHZWBVYEBG-RCDICMHDSA-N 400.475 3.829 30 1 HHEF Cc1ccc2c(c1)[C@]1(c3cccc(F)c3CCN1[C@H]1CCSC1)[C@H]([N+](=O)[O-])C2=O 962697758 HVOCGFXGADJAJE-GAQQMNMRSA-N 412.486 3.583 30 1 HHEF N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCF)cc1 1772581922 CXHDCJSOJAXUOA-PDGJWGCVSA-N 419.566 3.562 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCC[C@@H]3C)cc2)nc1C 1857583599 SIFISUNSRJWICG-KDDXFAOSSA-N 422.602 3.942 30 1 HHEF C=C1[C@H]2[C@H](OC(=O)CC(C)C)OC=C(COC(=O)CC(C)C)[C@H]2C[C@H]1OC(C)=O 2356406115 NCTAMOJSOIBQHX-YHBROIRLSA-N 408.491 3.529 30 1 HHEF COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)[C@@H]1[C@H](O2)OC(C)(C)[C@@H]1OC(C)=O 2356526538 BICKLHZENLKHGI-MDNUFGMLSA-N 424.449 3.840 30 1 HHEF CC(C)=CCCC(C)=CCOc1ccc(C=C2C(=O)N(O)[C@H](C)C(=O)N2O)cc1 2356536329 JIGPABZIAJWQNM-QGZVFWFLSA-N 400.475 3.937 30 1 HHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](O)C(=C)[C@@H]23)[C@](C)(OC(=O)CCC)CCC1=O 2356579380 AJCPGLDOXUHRAU-XCGLTDBESA-N 404.547 3.990 30 1 HHEF CC1=CC(=O)c2c(ccc([C@H](C)c3ccc4c(c3O)C(=O)C(C)=CC4=O)c2O)C1=O 2356673564 PGKZYEFOCJLFKI-LBPRGKRZSA-N 402.402 3.900 30 1 HHEF Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(C#N)(c2ccccc2)CC1 84724790 AMTBXKJWCCCQIB-UHFFFAOYSA-N 415.544 3.675 30 1 HHEF COC(=O)[C@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C#N)cc4)cnn3c21 299833274 KKGJIBUIUCPXER-VWLOTQADSA-N 408.461 3.868 30 1 HHEF COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1OC 587089611 VUCMOBOLDLYGDO-UHFFFAOYSA-N 422.228 3.662 30 1 HHEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587114253 YAOCEBLWEUCYKF-KRWDZBQOSA-N 407.783 3.901 30 1 HHEF CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587897136 VRSNDGSRNWSOCU-UHFFFAOYSA-N 409.294 3.519 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cc(O)ccc3C)cc2)nc1C 1857619649 NULFJJRLMURFKV-CVKSISIWSA-N 403.511 3.739 30 1 HHEF 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404.293 3.910 30 1 HHEF C=C1CO[C@]2(O)C=C3C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H](C)[C@]3(C)C[C@]12O 2356439992 JJQRQIUKYIKXNV-YJVUYORZSA-N 400.515 3.605 30 1 HHEF CCCCCCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCCc1ccccc1 34799812 PWUZAHDIQBZHCE-OAQYLSRUSA-N 408.608 3.890 30 1 HHEF CCC#CCOC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2OCC)n1)C(C)C 82070398 KTAVPGMPJVLWAX-IBGZPJMESA-N 414.527 3.920 30 1 HHEF O=Cc1c(O)[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885419 HSWYRGXWAHWTQQ-UHFFFAOYSA-N 401.249 3.703 30 1 HHEF CC[C@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1 40568544 VMMPARCRVJHWSY-KGLIPLIRSA-N 408.223 3.558 30 1 HHEF C=CCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#CC#CCCC)OC(C)=O 59587456 HTDNJCQPSFEFDE-ZRBLBEILSA-N 404.503 3.725 30 1 HHEF biogenic,in-vitro C=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1 84730293 VHVXBUFMHMFYNN-UHFFFAOYSA-N 412.490 3.576 30 1 HHEF CC(C)OC1=C(OC(C)C)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587793875 OBNALZMSDJHNOQ-WYRIXSBYSA-N 412.299 3.962 30 1 HHEF O=Cc1ccc(-n2ccnc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879722 GMXHDSWJYZZEDB-UHFFFAOYSA-N 412.276 3.702 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCC(O)CC2)cc1 587886374 OJIMZRNAGMLIMT-UHFFFAOYSA-N 417.336 3.665 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1ccc(F)cn1 587895460 GKYKKIVSEPKBNF-UHFFFAOYSA-N 403.244 3.628 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)[C@H]2CCOC2)s1 587897627 MUUIMVSRFLNXLH-VBKZILBWSA-N 424.349 3.835 30 1 HHEF C=CC[C@H]1C[C@]2(OC)C(=C(OC)C1=O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 1857645891 UOOBLXUESGMYNI-VAIAJYTBSA-N 418.486 3.828 30 1 HHEF CCNC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)[C@H]1C#Cc1ccccc1 26577662 NGYVWUCYIMFLPI-NRFANRHFSA-N 414.505 3.642 30 1 HHEF CSCC[C@@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82195108 HJEZWOXBKSRYOY-DLBZAZTESA-N 416.572 3.511 30 1 HHEF COc1ccc(CCC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c(OC)c1 96906501 DAZAFRRTZQOCGV-WEVVVXLNSA-N 412.438 3.770 30 1 HHEF CCOCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 169342959 VVIATLJGKYCUCO-FIXZSWIJSA-N 417.546 3.950 30 1 HHEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1 205097979 DRIBOKZNLIGADO-UHFFFAOYSA-N 412.434 3.820 30 1 HHEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@@H](Cc3ccccc3)CO2)cc1 474609917 XGUMOIKZVRQIMY-FQEVSTJZSA-N 400.482 3.608 30 1 HHEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4C[C@]5(C)CN(C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12 504102488 PFQRJCHPMNQUKS-GQNHKQCPSA-N 400.607 3.964 30 1 HHEF biogenic C=CCNc1nc(N)c([C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)s1 587413853 PZBBIUHRNATEIE-QHCPKHFHSA-N 420.538 4.431 30 1 HHEF Nc1c(Cl)cc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877382 HQTKMQUWVBISKA-UHFFFAOYSA-N 411.672 3.638 30 1 HHEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587881355 VTLFHACZTMKESO-UHFFFAOYSA-N 406.265 3.801 30 1 HHEF CCO[C@@H](CN)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884988 TWRMGUKAQDUJNU-FQEVSTJZSA-N 405.325 3.740 30 1 HHEF CC(=O)C(=NNc1cccc(C(F)(F)F)c1)[C@]1(C)NCCc2c1c(C(C)C)nn2C 962924908 XMLQUCIZGGGTTG-HXUWFJFHSA-N 421.467 3.980 30 1 HHEF C=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21C 38319754 MYVHVFGKOZGBLW-RAMHWAOYSA-N 416.514 3.906 30 1 HHEF in-vitro CCOc1ccc(Oc2cc(/C(=N/O)N3CCN(C4CCCC4)CC3)ccn2)cc1 72101567 AWJGOBHDEKCCPO-BZZOAKBMSA-N 410.518 3.969 30 1 HHEF COC1=CC(=O)c2cc(-c3ccc(OC)c(O)c3)c3cc(O)c(OC)cc3c2C1=O 72118565 GKGJEHWLTNMFNY-UHFFFAOYSA-N 406.390 3.845 30 1 HHEF biogenic COc1cc(OC)c(C(=O)/C=C\Nc2cc(OC)c(OC)c(OC)c2)c(OC)c1 84740249 VANZHLUZNZKSCM-FPLPWBNLSA-N 403.431 3.547 30 1 HHEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1 95578302 OIEDCASQCHKJPE-VZTJNBFISA-N 414.509 3.825 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@H]23)cc1 95875448 SROZJOHGSPQOCT-CYXNTTPDSA-N 403.570 3.658 30 1 HHEF CC1=C(O)[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)CC1=O 101443038 QUMBJRZRFUYUMM-KRWDZBQOSA-N 419.930 3.825 30 1 HHEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](OC(C)=O)CC[C@@](C)(OC(C)=O)[C@H]2O1 2356804137 XRDLOVOQIKNKOT-CYXGXJRGSA-N 422.562 3.797 30 1 HHEF C=CCCCCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356812196 BIJYZCMKGFFZNU-UPVQGACJSA-N 419.658 3.929 30 1 HHEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)C(F)(F)F)CC1 13833223 DJVGGWBBBINHRQ-WOJBJXKFSA-N 416.447 3.835 30 1 HHEF Cc1ccc(O[C@@H](C)C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880430 ZUXRCMDDWFWWAH-AWEZNQCLSA-N 420.292 3.864 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 587883461 LWXJYXWSCCAKLI-ROUUACIJSA-N 402.277 3.892 30 1 HHEF Cc1cccc(Cn2cc(Cc3ccccc3F)cc(C(=O)/C=C(\O)C(=O)O)c2=O)c1 102991792 NXERNFAHNLRKNV-UUYOSTAYSA-N 421.424 3.644 30 1 HHEF C=C(CNCCOC)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1 169701085 GFHVNJTZYHPCTM-UHFFFAOYSA-N 405.502 3.740 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC)c1OC 587880453 MLCVFYPKZVUREW-UHFFFAOYSA-N 408.281 3.730 30 1 HHEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12 1857748810 GCDJINODTXYWBW-MTQWCTHYSA-N 400.427 3.521 30 1 HHEF C=CC(C)(C)c1[nH]c2c3c(ccc2c1C=C1NC(=O)[C@@H](C)NC1=O)OC(C)(C)C=C3 2356421846 WTWFASVQVSRLOB-CYBMUJFWSA-N 405.498 3.791 30 1 HHEF CN(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1 28953718 URXSMZLLKHLZJE-DEOSSOPVSA-N 424.566 3.665 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N/OC[C@H]5CCCN5)CC[C@@]43C)[C@@H]1CCC2=O 40916333 SMLPQFXPCINNBU-CSQJMKMJSA-N 400.563 3.902 30 1 HHEF CCc1ccc(-c2cn([C@@H]3COC4=C(Cl)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934576 GKOIDMCERVMJPQ-QGZVFWFLSA-N 405.841 3.800 30 1 HHEF C=C1[C@@H](OC(C)=O)C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]12 141887946 NCTAMOJSOIBQHX-OSZJIOELSA-N 408.491 3.529 30 1 HHEF CC(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587877597 PKZRPQPKEKLFOB-UHFFFAOYSA-N 420.252 3.570 30 1 HHEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)cc1N 587893034 RKTLMPMFEFHUAQ-UHFFFAOYSA-N 416.230 3.887 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc(S)n[nH]1 587896402 MLWBAYOXDQQECI-UHFFFAOYSA-N 417.321 3.778 30 1 HHEF Cc1nn(-c2ccccc2)c(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880965 DGONJVPNPRCZAK-UHFFFAOYSA-N 413.308 3.780 30 1 HHEF CC(=O)c1c[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587887938 COTVRZISPPMXPN-UHFFFAOYSA-N 400.265 3.783 30 1 HHEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587889115 VZHZMNARWXQRPJ-UHFFFAOYSA-N 400.265 3.656 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCSCC2)nc1 587899074 RIJWBJDOQPJZSU-UHFFFAOYSA-N 420.365 3.652 30 1 HHEF C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12 27554765 MDNRLBJVVXKURL-AWEZNQCLSA-N 408.414 3.676 30 1 HHEF CCCCN1C(=O)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C 28384400 HAUHMVMSLFZWMJ-UHFFFAOYSA-N 411.243 3.510 30 1 HHEF CC(C)(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 28883840 AVNQUSBORRDXHV-UHFFFAOYSA-N 400.426 3.624 30 1 HHEF CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1 222977409 WPKRBFWMRVYWQY-VMGRFDJRSA-N 420.439 3.539 30 1 HHEF CCCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887611 UTMNPRSSACKUOF-UHFFFAOYSA-N 418.324 3.629 30 1 HHEF C#CCOc1c(Cl)cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1Cl 963505972 DGCYPSQLBBETHQ-YJBOKZPZSA-N 406.265 3.708 30 1 HHEF CCN1Cc2[nH]c3ccc(C#N)cc3c(=NCc3ccc(OC)c(Cl)c3)c2C1=O 1772630541 CXMJWJJNVWXSJV-UHFFFAOYSA-N 406.873 3.778 30 1 HHEF C[C@@](O)(COc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1857586236 LCCUTYMRDYMPRG-QGZVFWFLSA-N 400.303 3.624 30 1 HHEF CNC(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 1857598974 SXFAWCGBWREASC-SHTZXODSSA-N 418.559 3.749 30 1 HHEF C#Cc1cccc(-c2cn(CC3=CCC[C@@]4(C)O[C@H]4[C@H]4OC(=O)C(=C)[C@@H]4CC3)nn2)c1 1857649985 BWICAZAHQVSWMX-ALJFMCDRSA-N 415.493 3.682 30 1 HHEF CCOCN1C2=C(C(=O)Nc3c(F)cccc3F)C(=O)CCN2c2ccc(F)cc21 13817207 LOGUTLASJOYMQD-UHFFFAOYSA-N 417.387 3.547 30 1 HHEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCOCC3)c(F)c2)C[C@H]1c1ccccc1 45496397 GSSMRNOUSDSJMX-CVDCTZTESA-N 424.472 3.504 30 1 HHEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccc[nH]2)cc1 73240690 JGZDWUKYCDPVPK-JLHYYAGUSA-N 409.467 3.934 30 1 HHEF O=C(O)[C@H]1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2Cl)C1 95597949 XLQMMAXXNSGPII-SQAVSUBZSA-N 403.885 3.866 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1 142375158 WIUZTEVKBSGUCK-RWCAJJJKSA-N 408.535 3.863 30 1 HHEF C=CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767691 JDJLDASUQXQHCX-ODXCJYRJSA-N 401.279 3.899 30 1 HHEF CC(=O)CC(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879669 YZAUXVCKZCMYKY-UHFFFAOYSA-N 417.292 3.621 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)[C@@H]2CCOC2)s1 587897628 MUUIMVSRFLNXLH-VLIAUNLRSA-N 424.349 3.835 30 1 HHEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(C(=O)c2cccnc2Cl)c2ccc(Cl)cc12 1857569306 GRSWHFQLFLARCC-DOTOQJQBSA-N 417.248 3.794 30 1 HHEF CC=C(C)C(=O)[C@H]1[C@]2(CO2)[C@H]2CC[C@H]3[C@@]4(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]4CC[C@]13C2 2356498072 IESFNIDMDOGVEO-YTYWJXPESA-N 416.558 3.985 30 1 HHEF O=C1C(Br)=CC(=CNNc2nncc3ccccc23)C=C1Br 13121640 SMUDRUIFRZTVJQ-UHFFFAOYSA-N 422.080 3.571 30 3 HHEF CCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCCCN 44247212 WHPRQTVQTQRFCS-VXKWHMMOSA-N 424.674 3.861 30 1 HHEF C/C(=N/NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1 169314818 QPALIXMDFRUKGI-OYKKKHCWSA-N 407.465 3.521 30 1 HHEF N#Cc1cccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169355 BWLMYUQTEWHPDS-HXUWFJFHSA-N 406.442 3.642 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 587881050 KHWALCMZHPJQBM-UHFFFAOYSA-N 408.197 3.520 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N=CN(C)C 587885553 NYRSPAYRQRAOAS-UHFFFAOYSA-N 403.313 3.629 30 1 HHEF CCOC(=O)C[C@]1(c2nccn2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963201114 FXRUPUUORLOWMO-WIOPSUGQSA-N 414.509 3.740 30 1 HHEF Cc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(C)c1CC(=O)O 1772637706 YYLHJZIPMAXIAS-UHFFFAOYSA-N 403.417 3.729 30 1 HHEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C1 2356335810 DBECRELNMQGQOD-WNNBJYIRSA-N 420.590 3.577 30 1 HHEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 103671086 DZTJUFNZWYTNKJ-SADKCHQCSA-N 416.433 3.725 30 3 HHEF Cc1ncccc1[C@H](C#N)N1CCN(C(=O)/C=C(/c2ccccc2)C(F)(F)F)CC1 38899700 PPFAKNGGYYLOBM-STIKNRRDSA-N 414.431 3.745 30 1 HHEF C=C(C)[C@H]1C[C@H]2C(C)=C(OC(C)=O)[C@H]1n1c(=O)c3cc4ccccc4cc3c(=O)n12 102948659 UJLCVYUXORRAHT-QMMLZNLJSA-N 402.450 3.845 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@@H]3C[C@@H](C(C)C)[C@H](C=C3C)[C@@H]2C1=O 169307742 ZARVYXMBTFXRGQ-MQVXIJPNSA-N 401.576 3.742 30 1 HHEF CN(C)CCCCN1c2ccc(/C=C/C(=O)NO)cc2N[C@@H]1CCc1ccccc1 169684415 QDOBHUNTMOPFIO-UXZSZYKQSA-N 408.546 3.738 30 1 HHEF C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@H]5[C@@H]76)[C@@H]1OC(=O)c1ccccc1 299862940 KITVDSSGIULPLS-MNNCZOJYSA-N 417.549 3.658 30 1 HHEF COc1cc2c3c(c1)O[C@@](CC#N)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440405 ZJEXMKYFEZGQCP-DLYSWHJUSA-N 412.486 3.742 30 1 HHEF N#Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2oc1=N 587885142 YBFIKOFWQOBQLG-UHFFFAOYSA-N 410.260 3.801 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1[N+](=O)[O-])C(=O)CC2 587885662 AVIBGHAZTDFGHN-UHFFFAOYSA-N 417.248 3.741 30 1 HHEF CN(C)C(=O)c1ccc2c(c1)C1(C=CC(=Nc3ccc(N(C)C)cc3)C=C1)NCC2 962930406 XXEHAHWLUOAZSE-UHFFFAOYSA-N 400.526 3.694 30 1 HHEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2 1772603885 BGJYSEVLGDJLES-VXLYETTFSA-N 417.441 3.770 30 1 HHEF CC1(C)[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31[C@@H](C1CCCC1)[C@H](CO)C2 2356355613 UWOGDYITSPMEPH-MVTBNZFJSA-N 401.595 3.760 30 1 HHEF CCC#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081056 GCZRFSKQQWAGCC-KRWDZBQOSA-N 408.479 3.701 30 1 HHEF C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1ccccc1)c1ccccc1 103976181 NLXIQDMNMXLIKR-UHFFFAOYSA-N 417.494 3.784 30 1 HHEF N#Cc1ccc(Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)nc1 223684255 VXVCNRDTZCRXAJ-OAHLLOKOSA-N 414.498 3.537 30 1 HHEF CC1(C)CC(N2CCCCC2)=C/C(=N/[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)C1 377815861 OHTDXSAFYXPXKY-QUUZCIKESA-N 401.507 3.620 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(O)[nH]c2O)cc1 587883671 RVBRPXYJNLQTSQ-UHFFFAOYSA-N 416.264 3.505 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C(=O)O)ccc2c1 587886845 RBCXDLNXVQHLDG-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF N#Cc1ccc(CN2C(=O)COc3ccc(/C=C4\SC(=S)N=C4O)cc32)cc1 28883224 NGMZGAYDAAMLIH-IUXPMGMMSA-N 407.476 3.813 30 1 HHEF CSc1ccc(-c2c([C@H]3CCC(F)(F)C[C@H]3C(=O)NCC#N)cc[nH]c2=O)cc1 28898011 PRMPFYDBURPTBI-NVXWUHKLSA-N 417.481 3.923 30 1 HHEF C=C(C)[C@H](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 220559212 PSERSZMIRDCBTP-WKCMGGLXSA-N 414.542 3.934 30 1 HHEF O=C(O)c1cccc2c1CCN[C@@]21C(Cl)=C(Cl)C(=O)c2c([N+](=O)[O-])cccc21 963131839 ORHNWJGTCQDKNV-IBGZPJMESA-N 419.220 3.568 30 1 HHEF 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C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1 49046581 SJTHJFXLNKJCTG-MANSERQUSA-N 404.913 3.691 30 1 HHEF CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081055 GCZRFSKQQWAGCC-QGZVFWFLSA-N 408.479 3.701 30 1 HHEF COC[C@@H](O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1 146939796 BDBDLANNRKYVKT-SFHVURJKSA-N 408.502 3.677 30 1 HHEF N#Cc1nc(Cl)cc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12 587001402 YWPGYNHLQBXPST-UHFFFAOYSA-N 417.606 3.724 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc(CCO)cc2c1 587886122 CRHZFHIVQYXMCH-UHFFFAOYSA-N 402.277 3.985 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc(I)c(N)c(Cl)n1 587917158 BAULCILGSOMPGZ-UHFFFAOYSA-N 419.049 3.984 30 1 HHEF C=CC[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccccc1Br 13659632 RZPSYNAQHOODQT-INIZCTEOSA-N 410.333 3.889 30 3 HHEF CCc1c(C(=O)c2cccc3ccccc23)n(CC#Cc2ccccc2)c(=O)[nH]c1=O 28652493 XMJMNVGPMNWHAA-UHFFFAOYSA-N 408.457 3.535 30 1 HHEF N#Cc1ccc([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962992536 LAHUOUOBQHFWRT-CXAGYDPISA-N 416.733 3.895 30 1 HHEF COc1cc2c(cc1OC)[C@H](c1ccccc1C#N)N(C(=O)c1ccccc1N)CC2 963156093 OFDPOHXHEBRFCW-DEOSSOPVSA-N 413.477 3.946 30 1 HHEF C=C(C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(O)CCNC(=N)NC)[C@]2(C)O 2356745671 PIYVTYPYQSZMEN-NWLGIRGFSA-N 417.638 3.811 30 1 HHEF C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 1378526 QISRQDXJHVEQNL-KRWDZBQOSA-N 404.923 3.620 30 3 HHEF C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 103538475 IWLAJRBRYCHCCA-VZHUHSAUSA-N 405.252 3.717 30 1 HHEF COc1cc(C(=O)O[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)ccc1O 238749489 UFAJJJAXWIXIJS-WADJRZBDSA-N 404.503 3.847 30 1 HHEF COc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(OC)cc3)c2)cc1 473155162 POBANERANRCCET-NJNXFGOHSA-N 419.506 3.520 30 1 HHEF O=C1C=C2C(C#Cc3ccc(N4CCCCC4)cc3)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 653893452 OYZRQTSWQDOFJJ-NOOIUNMQSA-N 400.522 3.817 30 1 HHEF CCOC(=O)C[C@@]1(c2nccn2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963201095 FXRUPUUORLOWMO-DHLKQENFSA-N 414.509 3.740 30 1 HHEF Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1C(=O)NO 1857761294 OGJTWTLOVZKAOI-UHFFFAOYSA-N 417.473 3.611 30 1 HHEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(CO)=CC[C@@H]23)O1)CO 2356809364 AQGWDSZHWQWPPZ-HXVOOFQVSA-N 400.559 3.979 30 1 HHEF N#Cc1c(F)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCN2)c(C#N)c1F 45339484 WJGNHGSBMWJQGL-UHFFFAOYSA-N 416.790 3.635 30 1 HHEF C=C(C(=O)OCCCCCN1CCN(C)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 73315619 FCVBZGUAJRAJDB-BWAGFHJFSA-N 416.606 3.845 30 1 HHEF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)NC3CCCC3)[C@H]2C#N)cc1 95797583 ZUKBHVXWQFGRHS-QZNHQXDQSA-N 405.498 3.667 30 1 HHEF O=C1C(=O)c2cccc3c2C(=C1Cl)OC[C@@H]3n1cc(-c2ccc(Cl)cc2)nn1 96934570 BZSWBXOSPIHLJJ-HNNXBMFYSA-N 412.232 3.891 30 1 HHEF CC(=O)N=[S@@](=O)(O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169693369 XDCOZECGXHRUIJ-UJHWAJGWSA-N 414.468 3.581 30 1 HHEF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3I)c(C#N)c2c1 587649955 FIBRXDWYUIUALP-UHFFFAOYSA-N 422.247 3.715 30 1 HHEF N#CC[C@]1(c2ccc(-n3cccn3)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731878 UPXBMKQERWBRGQ-PZJWPPBQSA-N 410.399 3.675 30 1 HHEF CC=C[C@]1(O)Cc2c(oc(O)c2C=O)C2=C(C(=O)CCCCCCC)C(=O)O[C@@]21C 2356735628 NHVGGOQRKIKXEW-GOTSBHOMSA-N 416.470 3.660 30 1 HHEF CCC(CC)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1 14949141 HQQFFNIFBRBRNV-KRWDZBQOSA-N 419.499 3.703 30 1 HHEF CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccccc2C)sc2c1CCCC2 28565063 IYDISODCLJTRLM-UHFFFAOYSA-N 422.528 3.827 30 1 HHEF N#Cc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 95581328 IGVGYFQTBYXDOX-FQEVSTJZSA-N 424.508 3.805 30 1 HHEF COc1cccc([C@@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)c1OC(=O)c1ccco1 169688779 XAHATDXSXZQWQB-ACJLOTCBSA-N 406.394 3.745 30 1 HHEF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)[C@@H](C)C#N)cc3)C2)ccn1 169709436 XYNWQECGIKNKPS-NPPFBWRTSA-N 422.529 3.863 30 1 HHEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@@](O)(c4ccoc4)[C@]3(C)CC[C@H]21 255248811 NTZZDCZIPLHZQF-GRSHXKAVSA-N 424.537 3.951 30 1 HHEF CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1 261115685 IRUJTELKGAIRCF-IRJFHVNHSA-N 422.495 3.784 30 1 HHEF N#Cc1ccc(Nc2ncc(Br)c(C(=O)c3ccc(C#N)cc3)n2)cc1 1772603675 IBLWZOMHPMTATH-UHFFFAOYSA-N 404.227 3.957 30 1 HHEF CC=C(C)C(=O)O[C@]12C[C@H](C)[C@]3(O)[C@H](C=C(C)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C 2356415641 RMWKIERFMJUYDV-AXQITDJESA-N 414.542 3.504 30 1 HHEF O=C(CCCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)NO 299838361 UTMJSAGZASMYOV-UHFFFAOYSA-N 402.398 3.618 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CCCC2)nc1 587887601 UKHVCNAYHVHLBP-UHFFFAOYSA-N 403.313 3.848 30 1 HHEF COC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2[nH]1 587888741 RYRVMUGXJSNIJE-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF N#CC[C@]1(c2ccc(-n3cccn3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731880 UPXBMKQERWBRGQ-TZIWHRDSSA-N 410.399 3.675 30 1 HHEF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 2356683563 ZZUMXQCSMJCDDC-AKWYYRJMSA-N 404.547 3.577 30 1 HHEF CC=C[C@]1(O)Cc2c(oc(O)c2C=O)C2=C(C(=O)CCCCCCC)C(=O)O[C@]21C 2356735629 NHVGGOQRKIKXEW-PKTZIBPZSA-N 416.470 3.660 30 1 HHEF CC(=O)C1=C(C)NC2=C([C@H]1c1ccc(F)c(Br)c1)S(=O)(=O)CCC2 13579850 XQVQGJQQRYPHAS-INIZCTEOSA-N 414.296 3.558 30 1 HHEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCc1ccccc1 35275012 GZRIZAOIPHBNGZ-JOCHJYFZSA-N 404.466 3.502 30 1 HHEF N#Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1 40430515 CILXHEFUKPSOMO-UHFFFAOYSA-N 410.521 3.560 30 1 HHEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccncc2)c(Cl)c1 66078031 FUCCZEKBLJWUIX-PGGKNCGUSA-N 413.825 3.524 30 1 HHEF OC[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12 95873278 XIISTGTUQJHGNI-FKBYEOEOSA-N 406.492 3.625 30 1 HHEF COC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587892643 BOJBZMNIUXMNLI-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCCc2ccccc21 13472981 NEVHGNNWXYABCA-URVUXULASA-N 422.550 3.946 30 1 HHEF N#Cc1cccc(NC(=O)N[C@@H]2CCC[C@@H](NC(=O)Nc3cccc(C#N)c3)C2)c1 13493798 QNTKYCSCAPMCNS-WOJBJXKFSA-N 402.458 3.684 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2ccc3c(c2)CCCC3)CC1 72185184 SXKZFJFCJZWCKC-DAFNUICNSA-N 409.486 3.774 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95874717 DZJAPIIKSITLQC-JIMJEQGWSA-N 403.570 3.658 30 1 HHEF CC1(C)C(=O)NC2=C1C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc12 587525853 VQQYMWBVSJOHMJ-AREMUKBSSA-N 413.473 3.876 30 1 HHEF CNCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587881354 VOXOKCWEDZVSCM-UHFFFAOYSA-N 405.325 3.610 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)c(O)c1 587889078 FSPOKPHEZJRSBY-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O 653795334 GABDONOQQNWLEW-SPVPUBSQSA-N 418.530 3.942 30 1 HHEF Cc1ccc(NC(=S)N/N=C2\C(=O)N(C)c3ccc(OC(F)(F)F)cc32)cc1 45498657 LLCZGNGLPYNUDB-HAHDFKILSA-N 408.405 3.561 30 1 HHEF C=CCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@H](c1ccccc1)CN2 82208462 QOUOSNKKJUBYLE-IBGZPJMESA-N 414.465 3.569 30 1 HHEF C#CCN(Cc1nc2ccnc(N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193600 MXFJBSSUSKUSEY-UHFFFAOYSA-N 423.476 3.924 30 1 HHEF COC(=O)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1OC 587230537 LJVDIRZAWFPYQW-UHFFFAOYSA-N 413.437 3.904 30 1 HHEF O=Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587891792 FPLPRNXHCIQTPU-UHFFFAOYSA-N 400.183 3.934 30 1 HHEF CC(C)=CCC1=C(OCc2cn(Cc3ccccn3)nn2)C(=O)c2ccccc2C1=O 1857648899 YYGLMMVPVCOMKM-UHFFFAOYSA-N 414.465 3.928 30 1 HHEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C/C=N/OCCCN)CC[C@]12O 13864722 KOVYNKCVYRFQCO-YQNQKJQXSA-N 406.611 3.862 30 1 HHEF C#CCOc1ccc(CCNC(=O)[C@H](OCC=C)c2ccc(Cl)cc2)cc1OC 43123311 QQWXJEIAABONPX-JOCHJYFZSA-N 413.901 3.963 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95875447 SROZJOHGSPQOCT-KKUQBAQOSA-N 403.570 3.658 30 1 HHEF COc1ccc(CNc2ncc(C#Cc3ccc(C[C@H](C)NC(C)=O)cc3)cn2)cc1 113414262 FBCRIUNENZNPQK-SFHVURJKSA-N 414.509 3.564 30 1 HHEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CC(=O)O 587881214 QFNNTTRFKDFVRD-UHFFFAOYSA-N 420.292 3.730 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N(C)CC3CCCCC3)n2)cc1 113412253 VZEMIOBOPACPNZ-LJQANCHMSA-N 404.558 3.960 30 1 HHEF CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O)cc1 169700840 CATAHMWRTYRACY-UHFFFAOYSA-N 416.458 3.626 30 1 HHEF CC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CC(=O)C[C@@H]2[C@]1(C)C[C@@H](OC(C)=O)C(C)=CCO 2356593525 NBZRDUKFWKBXGB-LKAHAZCJSA-N 420.546 3.768 30 1 HHEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1 13729031 JOGXXWAQGKTITB-DQEYMECFSA-N 410.521 3.817 30 1 HHEF COc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)c1O 96913625 ZOEXVPCZLDRGIV-UHFFFAOYSA-N 407.813 3.931 30 1 HHEF C=CCNc1nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)sc2c(=O)n1C 299828072 GUFLGQQHIPWGPE-UHFFFAOYSA-N 423.586 3.790 30 1 HHEF CC1(C)C(=O)Nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889038 UOGJRXRUWMMDLX-UHFFFAOYSA-N 401.293 3.934 30 1 HHEF COc1c([N+](=O)[O-])ccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892460 SJZDWWSZAQIISV-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF N#Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)ccc4C(F)(F)F)CC3)n2c1 1772639977 XYEQGCJBSSQRNJ-UHFFFAOYSA-N 417.366 3.779 30 1 HHEF Cn1ccc2c(-c3ccc(OCC[C@H]4CCNC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772649983 NGFQAJNNRVXXNZ-CYBMUJFWSA-N 415.419 3.904 30 1 HHEF COc1ccc(C2=CNN/C2=C2\C=CC(OCc3ccc(F)cc3)=CC2=O)cc1OC 103757057 FGVCRHNSQVSWSD-LYBHJNIJSA-N 420.440 3.785 30 3 HHEF CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)NCC(=O)O)c2ccccc2)=C(C)C1=O 101245254 VRLMSNHJNCAGMC-IBGZPJMESA-N 411.498 3.726 30 1 HHEF C[C@@H](O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2ncoc12 587886070 AJRQOAJCHDJTJN-GFCCVEGCSA-N 403.265 3.898 30 1 HHEF CCC[C@H](C)C(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12 2356328379 UECRBQDJIASDQW-QSCMXSKJSA-N 422.433 3.684 30 1 HHEF CCCCCCCCCCC[C@H](O)CC(=O)NC(=O)C=C1OC(=O)N2CCC[C@H]12 2356596013 BKTRZTWFZZFTDL-ZWKOTPCHSA-N 408.539 3.800 30 1 HHEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1 1908121 YGUVOOUQYJTATD-XMMPIXPASA-N 404.558 3.875 30 1 HHEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C1 35997595 VNFVCQOGUQDMEA-RGIBMUORSA-N 420.590 3.577 30 1 HHEF CC[C@@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1 40576367 VMMPARCRVJHWSY-KBPBESRZSA-N 408.223 3.558 30 1 HHEF C=CCc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(CC=C)CC2)c(OC)c1 72103681 LLHFEHALHGWJGO-RWEWTDSWSA-N 422.529 3.859 30 1 HHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@@H]1CO 95878364 DBZRNBMFIIRNKO-FGCOXFRFSA-N 401.510 3.726 30 1 HHEF N#Cc1c(-c2ccc(S(N)(=O)=O)cn2)n(C2CCC2)c2cc(OC(F)F)ccc12 96907033 QTJMWHOFSCDSAB-UHFFFAOYSA-N 418.425 3.549 30 1 HHEF CN(C)C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880704 YVKMQMCNHOAKEV-UHFFFAOYSA-N 413.688 3.652 30 1 HHEF CCOC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883902 DAMIGEOQXIQIIO-UHFFFAOYSA-N 404.293 3.809 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c(C(=O)N2CCCCC2)c1 587889195 WJOGYOBJWQOXBH-UHFFFAOYSA-N 418.324 3.658 30 1 HHEF COc1ccc(Cl)cc1C#Cc1nc(Br)c(N)nc1Br 587910489 DMYZQZAMXPWLOZ-UHFFFAOYSA-N 417.488 3.646 30 1 HHEF CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 38395735 UTHUTBNOTJCXJO-UONOGXRCSA-N 408.223 3.558 30 1 HHEF CC(C)CN(C)c1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc(F)cc2)n1 82139544 QTGVLQHHWTYPMS-UHFFFAOYSA-N 408.481 3.644 30 1 HHEF CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2-c2ccc(Br)cc21 169331535 OKDPDXGIFLYBOH-GYXJVLCKSA-N 403.320 3.948 30 1 HHEF N#Cc1cccc([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962972346 IHXBNWHLVVISBG-GUYCJALGSA-N 416.733 3.895 30 1 HHEF C[C@H](c1ccccc1)N1CCN(Cc2cc(N3CCCN(C)CC3)ccc2C#N)CC1 1911581693 VXKDASQHNYKAFD-JOCHJYFZSA-N 417.601 3.579 30 1 HHEF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCC#N)cc1 4152825 LBQDYTREZMHNFL-RBBKRZOGSA-N 407.470 3.606 30 1 HHEF N#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1 73156482 DRYZSRLOHLSYQA-UHFFFAOYSA-N 418.236 3.586 30 1 HHEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccc(Cl)cc1 95573304 RIDFZCNZFIWKBQ-GOSISDBHSA-N 423.778 3.517 30 1 HHEF C[C@H](NC(=O)CC#N)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709533 ZNEYDALUZSIFMV-HTAPYJJXSA-N 420.513 3.619 30 1 HHEF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCC#N)cc21 1857588687 SJRWDVIODUOXJS-UHFFFAOYSA-N 424.504 3.984 30 1 HHEF N#Cc1cccc(NC(=O)N[C@H]2CCC[C@@H](NC(=O)Nc3cccc(C#N)c3)C2)c1 17748180 QNTKYCSCAPMCNS-BGYRXZFFSA-N 402.458 3.684 30 1 HHEF C=CCOC[C@H](O)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 84489093 WPDCPSIIDKVKBZ-DHIUTWEWSA-N 400.950 3.611 30 1 HHEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 103992830 ZIGDEBXJUJDOQJ-ONZPZFSWSA-N 414.414 3.941 30 1 HHEF COc1cc2c(cc1OCCN(C)C)ncc1c2c(-c2ccc(C#N)cc2)nn1C 139700918 PPXYLSQZPWFRSE-UHFFFAOYSA-N 401.470 3.609 30 1 HHEF C[C@@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1 143262084 MWBABUBJXYMUNM-GFCCVEGCSA-N 410.416 3.725 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cnc1NC1CC1 587881006 DUOVWHBUPXFKSZ-UHFFFAOYSA-N 419.268 3.581 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(N2CCCC2=O)c1 587894151 BMXNZSXKQONTMZ-UHFFFAOYSA-N 419.283 3.970 30 1 HHEF CCCCOC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 13605163 LUJLBIMXEUBPDU-XZOQPEGZSA-N 408.498 3.981 30 1 HHEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)N(C)C)cc3)c2O)c(C)c1 104700288 OFUXXCDHOQVOBE-LPYMAVHISA-N 412.515 3.504 30 1 HHEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)ON1C(=O)CCC1=O 587628308 SFZRSBARKYOLSN-UHFFFAOYSA-N 408.254 3.735 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1OCC(=O)O 587880512 PAPWXTZBKNPWLU-UHFFFAOYSA-N 420.292 3.784 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 587918969 CYNUUJRUUQRLTA-UHFFFAOYSA-N 405.903 3.542 30 1 HHEF Cc1ccnc2c1CCN[C@@]21C(NCC(F)(F)F)=C(Cl)C(=O)c2ccccc21 963075469 SCYDARNZBFSYAM-HXUWFJFHSA-N 407.823 3.578 30 1 HHEF CC=C(Cl)C(=O)[C@](C)(O)[C@@H]1CC(=O)C(C)=C2C=C(C=C[C@@H](C)[C@H](C)O)OC=C21 2356418473 KLMQRLLJGPIKJE-AIYGMCAXSA-N 406.906 3.726 30 1 HHEF CCCSC[C@](O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F 28014584 YCVVXHMOGZOIAW-ZDUSSCGKSA-N 400.344 3.952 30 1 HHEF CCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(C)c1 28710456 FREXTLMVTQAMIM-UHFFFAOYSA-N 407.448 3.688 30 1 HHEF CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ncnc4c(N)ncnc34)c2)c1 166224953 TVBWNOQPVUBVFB-UHFFFAOYSA-N 424.468 3.799 30 1 HHEF Cc1cc(C#Cc2nc3ccc(I)cc3[nH]2)ccc1[N+](=O)[O-] 587262157 OWLZHQWQCJZZGC-UHFFFAOYSA-N 403.179 3.784 30 1 HHEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1F 587893519 VYUYYAGBYVPHAV-UHFFFAOYSA-N 424.255 3.638 30 1 HHEF COC(=O)c1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894688 VVHVCKGQHWPMLU-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF CCN(CC)C1=CC(=O)/C(=C/C=C2/C=C(N3CCOCC3)c3ccccc3N2C)C=C1 1772614251 NZVWVJZLQYMBOT-NUDRSBLJSA-N 417.553 3.984 30 1 HHEF CSc1ccc(-c2cn(C)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 6733229 HKMXKYIDIHEDMF-HZPDHXFCSA-N 404.486 3.968 30 1 HHEF C=C(C)[C@@H](O)Cc1c2c(c(O)c3c1O[C@H](c1ccccc1)[C@@H](O)C3=O)C=CC(C)(C)O2 199679154 JAJUIQORHRAYGX-BULFRSBZSA-N 422.477 3.733 30 1 HHEF C=CCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884468 LWHHIOBHILWFFR-UHFFFAOYSA-N 401.293 3.620 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cc2c(c(C(=O)O)c1Br)OCCO2 587903013 UUUXCFKBHLGXAU-UHFFFAOYSA-N 423.646 3.980 30 1 HHEF CC[C@@H](C)/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 4872487 ZGPDLLWYOAVULF-CQSZACIVSA-N 419.547 3.584 30 1 HHEF CC(C)[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)CCc1ccccc1 13861171 MRMCDOJCJDRNSO-ACRUOGEOSA-N 415.555 3.708 30 1 HHEF Cc1nn(-c2ccccc2)nc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877204 YFLAQFPPZKDYLA-UHFFFAOYSA-N 413.308 3.787 30 1 HHEF Nc1ncc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891465 GESXQPAOMDQTHW-UHFFFAOYSA-N 402.203 3.700 30 1 HHEF O=C1NC(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)S[C@@H]1CCO 1857600405 NZLXRCKLLQUKFA-ZTBJCTOSSA-N 412.902 3.792 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC(=O)[C@H]1C(C)(C)CCC[C@@]12C 2356599879 PJDYLLGHZPPGCW-UDIDDNNKSA-N 406.519 3.762 30 1 HHEF C[C@@H](C=O)CCCCCCCCC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356774261 UGZGPXYEHCXKAP-MJGOQNOKSA-N 419.570 3.635 30 1 HHEF N#Cc1cccc(Cl)c1Oc1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O 73167751 XHOWJJVAONUBFM-UHFFFAOYSA-N 418.236 3.586 30 1 HHEF Cn1ccc2c3nc4ccc(Br)cc4c4c3c(c(=O)c-2c1)[N+](C)(C)CC4=O 137617020 COOQOWCGRODWBP-UHFFFAOYSA-N 423.290 3.717 30 1 HHEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C/C(=N\N3C(=O)CNC3=S)[C@H]2C)cc1 169313143 STIVZCIXOVBRAW-RBGGTANASA-N 406.555 3.788 30 1 HHEF CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C 169339275 RPKXKFQUNFTUHL-LALNRYJDSA-O 418.517 3.600 30 1 HHEF NC(=S)NN=C1[C@H]2CCC[C@H]1[C@H](c1cccc(F)c1)N[C@@H]2c1cccc(F)c1 253650545 DJGDPFHBMOQGPB-CADBVGFASA-N 400.498 3.956 30 1 HHEF COc1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(OC)c([N+](=O)[O-])c1 587260840 IJKUMKNXBSHZQA-UHFFFAOYSA-N 403.192 3.789 30 1 HHEF N#Cc1cc(Br)c2[nH]c(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1 587263785 DVIMJWCFNIGSSH-UHFFFAOYSA-N 402.164 3.604 30 1 HHEF Cn1nc(-c2ccco2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1 2356299868 PRMLUBMXQCQUAV-PWRODBHTSA-N 401.514 3.519 30 1 HHEF COc1cc(C(=O)O[C@@H]2C[C@](C)(O)C[C@@H]3[C@H](C[C@]4(C)O[C@H]34)[C@@H]2C(C)C)ccc1O 2356383890 DKIXSDHJOQCDOU-JITVQPNESA-N 404.503 3.537 30 1 HHEF C#Cc1cc(Oc2cnc(NCCN3CCCCC3)nc2N)c(C(C)C)cc1OC 144767888 JNCOUFSLSFVNSC-UHFFFAOYSA-N 409.534 3.862 30 1 HHEF C=C(C)[C@H](O)CC/C(C)=C\Cc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12 219964324 KMODIHMAXVBYHP-MBNGJLNHSA-N 412.438 3.975 30 1 HHEF O=C1COc2cc3[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc3cc2N1 587089859 DGYPBMFLYUXPRJ-UHFFFAOYSA-N 407.192 3.819 30 1 HHEF N#Cc1cc(Cl)c2[nH]c([C@H](N)Cc3ccc(I)cc3)nc2c1 587183499 DAIAKZLHVBTZFU-CYBMUJFWSA-N 422.657 3.935 30 1 HHEF N#CC[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572920 XLZVLCSPKBXVJC-REWPJTCUSA-N 401.374 3.892 30 1 HHEF COC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574246 WHZFLHKJWKVLLG-QPPBQGQZSA-N 415.401 3.684 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)n1nc(C)cc1C 587919418 OISRIPOUEZCUPY-UHFFFAOYSA-N 400.887 3.799 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)N1CCC(F)(F)CC1)=CCC[C@@]1(C)O[C@@H]21 1857535891 QQGNXDTVFMRLHF-OGNFBWPZSA-N 411.445 3.610 30 1 HHEF COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1 45506224 IOZGVQHWRJHCNZ-OAQYLSRUSA-N 407.518 3.573 30 1 HHEF N#Cc1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1 4238175 NXDWOEPOFHDCEK-UHFFFAOYSA-N 409.555 3.625 30 1 HHEF Cc1ccccc1S(=O)(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1CO 95897480 XAJKASCEZYCDRL-FIXSFTCYSA-N 418.518 3.703 30 1 HHEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H](CC#N)C2)[C@]13C(=O)O 102247317 SZEYTHIFZKWMKT-NDOUQAQGSA-N 410.514 3.970 30 1 HHEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)n1 587892073 XOZRPPDTZGLSPE-UHFFFAOYSA-N 402.203 3.700 30 1 HHEF O=C(O)CCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892584 AVABTRCEZPOEEF-UHFFFAOYSA-N 408.256 3.860 30 1 HHEF CNC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 28096355 JDRFMMZAOKQSKM-OAHLLOKOSA-N 424.888 3.972 30 1 HHEF Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1C#N 473194360 ACBJXDIHOOLURN-UHFFFAOYSA-N 408.414 3.866 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CCNCC2)cc1 587886221 LPEUBZHKLDKXHL-UHFFFAOYSA-N 417.336 3.835 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1F 587893625 ZUQWXHUHMCWRPO-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC[C@H]2CO2)c1F 587894019 OYHOUARMQBJJRF-MRXNPFEDSA-N 408.256 3.621 30 1 HHEF Cc1ccc2c(c1)[C@]1(c3cccc(F)c3CCN1[C@@H]1CCSC1)[C@H]([N+](=O)[O-])C2=O 962697764 HVOCGFXGADJAJE-KHIBUBOWSA-N 412.486 3.583 30 1 HHEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3)c1 95878298 DBWPCIJLLDLEBD-OYDLWJJNSA-N 410.477 3.610 30 1 HHEF C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 118914548 ZZUMXQCSMJCDDC-SEKUHZJISA-N 404.547 3.577 30 1 HHEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CS[C@@H](C)C(=O)O)cc1 587919873 ZKDJCOUBCXUHLN-ZDUSSCGKSA-N 403.887 3.893 30 1 HHEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)NC(=O)[C@]2(O)CC1(F)F 1772622013 IBYJKUISEPSHIQ-UCCIQRKVSA-N 423.463 3.790 30 1 HHEF C/C(C#CCN1CCN(c2ccccc2)CC1)=C\COc1ccc2ccc(=O)oc2c1 1772627274 AIZAITCIRDETER-FYJGNVAPSA-N 414.505 3.944 30 1 HHEF COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(C#N)CC2)cc1 1857541114 YAQFGUSAMGFXMD-OALUTQOASA-N 417.431 3.672 30 1 HHEF COc1cc(C[C@@H]2CC#C[C@H]3C[C@@H](CC[C@@H]3C)[C@H](O)C[C@@H]2OC(C)=O)ccc1O 2356363844 NCASPTQJLARIGS-AMZZMADFSA-N 400.515 3.702 30 1 HHEF CC(=C[C@H](O)[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 2356571873 HDGOYEAHQQCXLC-DJYSBLHBSA-N 400.559 3.713 30 1 HHEF Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(CN4CCOCC4)c(=O)n3c2cc1C 1654913 HPSQSUDOIUFXAJ-UHFFFAOYSA-N 412.493 3.769 30 1 HHEF COC1=CC(=O)c2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600224 NBRYNBIKCPMAFN-URXFXBBRSA-N 400.386 3.976 30 1 HHEF N=C1NC(=Nc2cc(Br)cc(Br)c2)NC2(CCCCC2)N1 1857774783 MEFAFWSVAKATGH-UHFFFAOYSA-N 415.133 3.577 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2ccccc21 13444185 AXECOZSOSVNVEZ-DYXWJJEUSA-N 408.523 3.556 30 1 HHEF O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccccc2)c1)NO 29069696 UQIMEFHEVVKGJC-UHFFFAOYSA-N 421.501 3.778 30 1 HHEF COCCOCc1ccc2ccccc2c1/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O 100757766 NGHIPLYRQHVNAZ-HPMKZGHCSA-N 421.493 3.816 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])cc2c1NCC2 587888460 NGRRETAHTINHDA-UHFFFAOYSA-N 404.253 3.580 30 1 HHEF CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccc(F)cc3)c(=O)c2c1C 3010517 REBFJGAMGWTPTG-UHFFFAOYSA-N 417.487 3.746 30 1 HHEF C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@@H]2C1=O 5881496 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Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1-c1cc2ccccc2s1 28646596 AHQZICXZDXFSNC-UHFFFAOYSA-N 413.506 3.572 30 1 HHEF C=CCn1cc(C(=O)N(C)C2CCN([C@H](C)c3ccccc3)CC2)c2cc[nH]c2c1=O 1772607866 OGCZSQWQJLMMAE-GOSISDBHSA-N 418.541 3.813 30 1 HHEF C=CCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356825352 HCRNCBJZLRQFJV-FYYLOGMGSA-N 405.631 3.539 30 1 HHEF C=C(C)[C@H](O)Cc1cc(/C=C/C(=O)c2cc(C[C@@H](O)C(=C)C)c(O)cc2O)ccc1O 14780734 GWJIZVWOYOQPRR-RJHAGTFBSA-N 424.493 3.659 30 1 HHEF C=C(C)CNC(=S)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587669352 IXABGPVWUYCHBD-UHFFFAOYSA-N 422.554 3.914 30 1 HHEF Cc1ccc(O[C@H](C)C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880432 ZUXRCMDDWFWWAH-CQSZACIVSA-N 420.292 3.864 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CC2)s1 587897799 VDSSAUUOZIWKNY-UHFFFAOYSA-N 407.322 3.658 30 1 HHEF CC1(C)OB(c2ccc([C@]3(C)NCCc4nc5ccccn5c43)c(Cl)c2)OC1(C)C 962990714 SUWBPQQBJJGOID-QHCPKHFHSA-N 423.753 3.696 30 1 HHEF CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O 1857628535 TWJIVSPAODGZQE-FQEVSTJZSA-N 407.514 3.961 30 1 HHEF C=C1CO[C@]2(O)C=C3C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H](C)[C@]3(C)C[C@@]12O 2356439990 JJQRQIUKYIKXNV-SPKRWAEESA-N 400.515 3.605 30 1 HHEF Cc1cc2c(c(C)c1CCO)C(=O)/C(=C/c1cc3c(c(C)c1CCO)C(=O)CC3)C2 14594726 LOBSTWNCPNNOKH-UDWIEESQSA-N 404.506 3.633 30 1 HHEF biogenic,in-vitro CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 34801798 LBNTZOSDPQSCQC-UXHICEINSA-N 404.551 3.692 30 1 HHEF CO[C@@H](C(=O)O[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O)c1ccccc1 35246730 QGVDDIDIJFDVLG-WIYYLYMNSA-N 406.434 3.662 30 1 HHEF COc1ccc(-c2csc([C@H](C#N)C(=O)CSc3nccn3C)n2)cc1OC 38140724 PEINXOQWYCFVOC-CYBMUJFWSA-N 414.512 3.529 30 1 HHEF CCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1 169344620 UJXKGGHFXXDOLS-FDFHNCONSA-N 410.603 3.583 30 1 HHEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(N)C(=O)c1ccccc12 587704198 ILLVFTQUONHILX-ZRNGKTOUSA-N 421.697 3.971 30 1 HHEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Cl 587890069 NOFPQOZZPFLNED-UHFFFAOYSA-N 403.096 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400.664 3.989 30 1 HHEF CC(=O)OCC1=C2C=C3[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@]3(C)CC[C@@]2(C)CCC1=O 2356817975 DPDKYSLRHMXPJB-QJUOVVKFSA-N 418.530 3.520 30 1 HHEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC#N)c(C#N)c2)s1 38147465 QPDCNFHFEQNVAK-UHFFFAOYSA-N 404.451 3.972 30 1 HHEF COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2c(=O)[nH]c2ccccc12 64573953 VFTKFZSHUCTNDS-WNAAXNPUSA-N 403.482 3.772 30 1 HHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1 82231008 ZQRSSZKSSSIKFV-RSDNTHMSSA-N 413.470 3.799 30 1 HHEF CCSc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cc1 138238072 NSNKDEYOYBWSPZ-UHFFFAOYSA-N 403.525 3.692 30 1 HHEF CC[C@@H](C)N1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 205939361 GJSSQXCUVKIECA-FEBZKBLDSA-N 419.569 3.730 30 1 HHEF COc1ccc(C[n+]2ccc(/C=C3\OCc4c(ccc(OC)c4OC)C3=O)cc2)cc1 473151519 PRUWGZGPPOIOJZ-UCQKPKSFSA-N 418.469 3.802 30 1 HHEF NC(=S)N/N=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1 1857581082 JMLAYXHTFHRWMN-DOVHKXGHSA-N 400.305 3.576 30 1 HHEF CCCCCCCC[C@@H](CCCC(=CC(=O)O)CNC(=N)N)Cc1c[cH-]c(=O)nc1 2356289671 YYJBLLWSLAGCBZ-SFHVURJKSA-N 417.574 3.734 30 1 HHEF C=C1CCC=C(C)C[C@H](OC(=O)c2ccc(O)c(OC)c2)[C@H](C(C)C)[C@@H](O)[C@H]1O 2356530169 GIUHUAOZQGRYRC-MYGLTJDJSA-N 404.503 3.607 30 1 HHEF COc1ccc(C2=C(NC(=O)c3cccc(OC)c3)C(=O)c3ccccc3C2=O)cc1 45495430 XVTRSNVAYRHCTH-UHFFFAOYSA-N 413.429 3.924 30 1 HHEF COc1cc(C(F)F)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587891728 FHGRWGXDQQWBFJ-UHFFFAOYSA-N 414.239 3.627 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc2cc(F)ccc2c1=O 587896025 MTKRSFYUHKFISZ-UHFFFAOYSA-N 404.224 3.949 30 1 HHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(COC(C)=O)C(=O)O[C@H]([C@H]21)[C@H]3OC(C)=O 2356740399 FLYJBVJNSUAQLC-SVXFUOERSA-N 416.514 3.576 30 1 HHEF O=C(CN1/C(=C(/O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O)c1ccccc1 104025201 LFTBFRCWCUHJIO-QURGRASLSA-N 419.458 3.683 30 3 HHEF CCCNC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1Oc1ccc(OC)cc1 7998117 RYABGGDMFVJLRN-ACRUOGEOSA-N 420.506 3.705 30 1 HHEF 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Cc1ccc(S(=O)(=O)[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)cc1 26025003 KUMCJUXGNPTPNP-IBGZPJMESA-N 419.911 3.543 30 1 HHEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c(O)c1CN1CCOCC1 45350328 RNMKTCXDGNCAAV-VOTSOKGWSA-N 417.889 3.791 30 1 HHEF CCOc1ccc(/N=C/c2c(-c3ccccc3)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])cc1 53293507 UCBPPEHKBPXRSS-PCLIKHOPSA-N 415.449 3.932 30 1 HHEF COc1cccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CC2CC2)[C@H](CO)N3)c1 95872047 HMQLFODRTSGABM-LJGDZFJRSA-N 416.521 3.571 30 1 HHEF CNC(=O)/C(=N/OC)c1ccccc1CO/N=C(\C)C1=Cc2c(Cl)cccc2C1 103203713 DNZDDEGXCRSADF-ATXWFHBDSA-N 411.889 3.969 30 1 HHEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(OC(F)F)c2)c(C(=O)OC)c1 169725546 GCCKXEYKXIUXDW-KRWDZBQOSA-N 416.380 3.799 30 1 HHEF C/C=C1/C=CC2(OC3=C(c4ccc(O)cc4)C(=O)C(=O)C(c4ccc(O)cc4)=C3O2)O1 238764696 ZCMYFILDXLXITL-LILWFEGDSA-N 416.385 3.563 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(C)CC2)c(C(F)(F)F)c1 587913886 MNGMCUSBVFKSIO-UHFFFAOYSA-N 409.839 3.914 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCC#N)c1ccco1 963155476 YNGKBLOILBHKAB-YJYMSZOUSA-N 403.460 3.530 30 1 HHEF Cc1cc2c(cc1O)[C@@](c1ccc(C#N)cc1)(c1ccc(Cl)nc1)N[C@H](C(=O)O)C2 963474505 VERJKRWTKORVCN-WMZHIEFXSA-N 419.868 3.512 30 1 HHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1ccc([N+](=O)[O-])cc1 1857551179 ZIPXKODFBMAYLM-IXTNQLDESA-N 417.502 3.884 30 1 HHEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(C(=O)c2cccnc2Cl)c2ccc(Cl)cc12 1857569308 GRSWHFQLFLARCC-RDJZCZTQSA-N 417.248 3.794 30 1 HHEF C/C=C(\C)C(=O)C[C@H]1C2=COC(/C=C/[C@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O 72170688 BYFBAJVBSPNIFS-FLPRNSHASA-N 406.906 3.726 30 1 HHEF CN(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1c(F)cccc1F 118142642 QYSDDGFAOULDRL-UHFFFAOYSA-N 405.445 3.918 30 1 HHEF O=C(O)/C=C/c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587876969 RIMDQWXLUQLRLM-DHZHZOJOSA-N 402.277 3.996 30 1 HHEF COc1cc(=O)oc([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)c1C 2356674616 OECUDTNQFAWZDD-QKEXFMEKSA-N 402.487 3.798 30 1 HHEF CN(C)c1nc(N/N=C\c2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1 30293513 IJHKUTVJYYIJQT-FBHDLOMBSA-N 401.833 3.625 30 1 HHEF C[C@@H]1CCC/C=C/C=C/C(=O)C[C@@H](O)C/C=C\C=C\[C@H](O)C/C=C/C=C\C(=O)O1 85597029 SFYNFGJVYUKJLQ-BGCXVPBZSA-N 400.515 3.900 30 1 HHEF CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1 95575728 WXGRHLURVURBAO-BRJLIKDPSA-N 402.882 3.866 30 1 HHEF COC(=O)c1ccc(C#N)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875620 YLZJAHLSABXFAB-UHFFFAOYSA-N 415.276 3.556 30 1 HHEF O=C(O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881092 MQAWKBKXHHXVPB-UHFFFAOYSA-N 410.684 3.984 30 1 HHEF O=Cc1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c[nH]1 587882433 ZOFKJWNWCOWXBC-UHFFFAOYSA-N 412.276 3.906 30 1 HHEF C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)c1 653864152 OGWFAERQSXEIRH-UHFFFAOYSA-N 403.438 3.684 30 1 HHEF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCCc2ccccc21 29307080 NEVHGNNWXYABCA-KCZVDYSFSA-N 422.550 3.946 30 1 HHEF Cc1cc(NC(=O)Nc2cnc(C#N)cn2)ccc1CCNCc1ccc(F)cc1 146296195 WDDFWJWBZVQPTD-UHFFFAOYSA-N 404.449 3.772 30 1 HHEF CC(C)[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)CCc1ccccc1 169342644 MRMCDOJCJDRNSO-QHAWAJNXSA-N 415.555 3.708 30 1 HHEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426603 ABFJXGAYBODLGR-AMGIVPHBSA-N 423.468 3.749 30 1 HHEF CNCCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882135 MHJKSPJAPPYBRK-UHFFFAOYSA-N 405.325 3.692 30 1 HHEF Nc1nccc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587882160 NETANGDAJYIPMI-UHFFFAOYSA-N 411.292 3.743 30 1 HHEF C=C(NNc1nc(-c2cccc(C(F)(F)F)c2)cs1)[C@@H]1C(=O)C=C(C)OC1=O 957626397 VKAIWVJNDPMALS-OAHLLOKOSA-N 409.389 3.905 30 1 HHEF COC1=C(C(C)(C)C)C(=O)[C@]2(NCCc3c2c(C(C)C)nn3C)[C@@H](C(C)(C)C)C1=O 962914211 SCCHCOIWFJXXDI-HYBUGGRVSA-N 415.578 3.645 30 1 HHEF COc1ccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1 61920916 GCZNZOMKFIJZAW-UHFFFAOYSA-N 400.482 3.694 30 3 HHEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)[C@H]1[C@@H](O2)OC(C)(C)[C@@H]1OC(C)=O 40863573 BICKLHZENLKHGI-LXEULODHSA-N 424.449 3.840 30 1 HHEF COc1cc(OC)cc(C(=O)N[C@@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)c1 40950307 HFVRWWTWYSBUQT-NRFANRHFSA-N 423.517 3.653 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95874830 VEJUUUNBDDGZGR-DSITVLBTSA-N 423.601 3.715 30 1 HHEF C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C1=O 100771364 RITVWLKAXUJITM-VPBXCIAMSA-N 415.557 3.987 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@]32CO2)O1 220350476 JSZISECBWYAATI-IBTIQNRDSA-N 408.450 3.746 30 1 HHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1ccccc1[N+](=O)[O-] 1857607181 MJWQDRQEMXBMQZ-XRYGDTNYSA-N 417.502 3.884 30 1 HHEF CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82073602 SLHJKSGKJYBYNV-GOSISDBHSA-N 412.511 3.770 30 1 HHEF COc1ccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)NC3CCCC3)[C@H]2C#N)cc1 95869440 SBRWHQHDZKSYKY-YTFSRNRJSA-N 405.498 3.667 30 1 HHEF CCOC(=O)C(/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1)=C(\O)OCC 102351244 JQBDMSDHVNTZJA-YWJGACIMSA-N 416.396 3.614 30 1 HHEF CCCCCC1=CC(=O)C=C(OC)[C@@]12C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c12 238732378 OGHDDCUUSUVVIF-QHCPKHFHSA-N 414.454 3.819 30 1 HHEF CCCCCCCCCCC[C@@H](O)CCCCC[C@@H](O)CC(=O)OC(CO)CO 238739787 QMMAFRZMTXPSSU-NHCUHLMSSA-N 418.615 3.866 30 1 HHEF CN(C)/C=C\C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884658 PQAXCVWKZPGKSG-QBFSEMIESA-N 415.320 3.962 30 1 HHEF CN(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc2c1NCCC2 587889204 HKVRAZJNZJOIJJ-UHFFFAOYSA-N 417.340 3.523 30 1 HHEF CC(C)=C1NC(=O)C(=C(C[C@@H](C[C@@H](C)O)Nc2ccccc2)Nc2ccccc2)C1=O 2356853791 RJBULPYANXVLTP-YLJYHZDGSA-N 419.525 3.987 30 1 HHEF N#Cc1ccccc1CN1c2ccsc2C(=O)N(Cc2ccccc2)S1(=O)=O 29124195 HXZZPORRILTNRM-UHFFFAOYSA-N 409.492 3.527 30 1 HHEF COC1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2C1=O 587598538 BNGYQQIMPPDLMQ-GBXCKJPGSA-N 400.386 3.976 30 1 HHEF CC(=O)Nc1ccc(C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878510 IFUJOICLLLFBKR-UHFFFAOYSA-N 417.292 3.865 30 1 HHEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O 587880601 TWOPMCSSHBNBKC-UHFFFAOYSA-N 411.672 3.638 30 1 HHEF COCCN(C)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882366 WLEOCHPWZGLKGW-UHFFFAOYSA-N 419.352 3.782 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CSCCO)cc1 587896769 NMMGYFCSSMNETK-UHFFFAOYSA-N 408.350 3.929 30 1 HHEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(=O)[C@H](C)[C@@H](C)O)C2=CO1 2356337697 ZWDNNHBNGPVOJX-ZBEYHTLISA-N 408.922 3.806 30 1 HHEF 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](O)CCCO)C1 2356354729 PJPMWSOGDJOBPG-HSFMYFLPSA-N 403.607 3.697 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](OC(C)=O)CCC(C)=CCC[C@]2(C)O[C@H]2C1 2356443718 WIUZTEVKBSGUCK-IDNQLYMWSA-N 408.535 3.863 30 1 HHEF Cc1c(N[C@@H]2CCCNC2)c(C#N)c2ccnn2c1NCc1nc2ccccc2s1 45245157 UJQDVGPUATUKAW-OAHLLOKOSA-N 417.542 3.900 30 1 HHEF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(/C(N)=N/O)(C3)C2 101095900 QGTLXYMZZZDJFY-OAPRPUCWSA-N 405.926 3.555 30 1 HHEF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586934546 BCQJLCJVOUUANT-OAHLLOKOSA-N 420.947 3.861 30 1 HHEF COC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893799 DPTJJRWMROUDJB-UHFFFAOYSA-N 408.256 3.824 30 1 HHEF N#C[C@@H](c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1 13729057 RNAXOONKFLLUCP-VWLOTQADSA-N 408.505 3.922 30 1 HHEF CCOCN1C2=C(C(=O)Nc3ccc(F)cc3F)C(=O)CCN2c2ccc(F)cc21 13817210 MGJXNDJYWDELAS-UHFFFAOYSA-N 417.387 3.547 30 1 HHEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccccn2)CC1)c1ccccc1 22927295 FOTSMIYAQGRINL-RUZDIDTESA-N 406.574 3.976 30 1 HHEF C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)C=C(C)C)[C@@H]1[C@H]2OC(=O)C(C)C 34430776 DOZBNAYGGAIJEJ-ZMLBSWEPSA-N 418.530 3.988 30 1 HHEF COc1ccc2c(c1)CO[C@H]([C@@H](O)CO)[C@@H]2/C=C\C#Cc1ccc(C(C)(C)C)cc1 169355549 PQDOZVQHUBAOLM-HSGVZGQVSA-N 406.522 3.936 30 1 HHEF CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(OC(F)F)c2)c(C(=O)OC)c1 169725545 GCCKXEYKXIUXDW-QGZVFWFLSA-N 416.380 3.799 30 1 HHEF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCn1ccnc1/C=N/O)CC2 299819800 CXLLLVDOEBDZBF-MSIOFZDNSA-N 420.513 3.746 30 1 HHEF CC(=O)NCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299837145 JHTQAXVIYRXQQY-UHFFFAOYSA-N 413.403 3.877 30 1 HHEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C2=C(NC(=O)C2(C)C)c2ccccc21 587482823 JOLSHRJRIQMTFI-VWLOTQADSA-N 417.461 3.655 30 1 HHEF CC(C)c1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccn2n1 587891086 MTQIZBZAKVCTFW-UHFFFAOYSA-N 401.297 3.870 30 1 HHEF CN(C)/C=C1\C(=O)CCC[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962633083 GCBXKWARPFCWGE-MXHQIRKCSA-N 401.554 3.827 30 1 HHEF Cc1ccnc2c1CCN[C@]21C(NCC(F)(F)F)=C(Cl)C(=O)c2ccccc21 963075456 SCYDARNZBFSYAM-FQEVSTJZSA-N 407.823 3.578 30 1 HHEF N#CN=[S@@](=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1 1911582600 JJTXCTVPZBDASI-GDLZYMKVSA-N 405.483 3.580 30 1 HHEF CCN(CC)C1=CC(=O)/C(=C/NN2CCN(Cc3cccc4ccccc34)CC2)C=C1 13124986 JGVWSAFOQYAFIH-ZBJSNUHESA-N 416.569 3.711 30 3 HHEF CCCC/N=C1\SC(=O)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12 40876311 XFCGJDSWYKOHNS-NMWGTECJSA-N 404.923 3.948 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95874831 VEJUUUNBDDGZGR-GVAUOCQISA-N 423.601 3.715 30 1 HHEF CCCCO[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 118930321 YPKNDYAOGGRNSZ-GTCMEMFRSA-N 418.574 3.606 30 1 HHEF COCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587882451 AOBVDKZCAPYNQY-UHFFFAOYSA-N 403.265 3.558 30 1 HHEF N#Cc1cccc(C(=O)Nc2cccc(CN3CCN(C(=O)C4CCCC4)CC3)c2)c1 1857592761 IELXMBUUWUUYRV-UHFFFAOYSA-N 416.525 3.645 30 1 HHEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/OCCCCN)CC[C@]12O 13808986 WUBIBGYWUZUNNR-SNBWCGKDSA-N 406.611 3.862 30 1 HHEF CCCNC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(C#Cc4ccccc4F)cc3[C@@H]21 95661139 LVBBXGFZOPYAIK-CTUHWIOQSA-N 421.516 3.519 30 1 HHEF O=C1[C@@H](/C=N/Cc2cccnc2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 102874395 RVVIJONOSPNIAP-RPCHLKFKSA-N 403.389 3.843 30 1 HHEF N#Cc1c(-c2ccc(Br)cc2)nc(SC[C@@H]2CCCCO2)[nH]c1=O 103219096 YFPIWRGLNQLULP-ZDUSSCGKSA-N 406.305 3.732 30 1 HHEF C=C(C)CNc1nc(C#CCO)cn2c(-c3ccc(-c4cnc(C5CC5)[nH]4)cc3)cnc12 199083520 GMMFTXWDTNSPRY-UHFFFAOYSA-N 424.508 3.996 30 1 HHEF COC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C#N)cc4)cnn3c21 299833272 KKGJIBUIUCPXER-RUZDIDTESA-N 408.461 3.868 30 1 HHEF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587648780 AVJAJDURHCBNJH-UHFFFAOYSA-N 409.254 3.971 30 1 HHEF COc1cc([C@H](NCc2ccccn2)C2=C(O)C(=O)c3ccccc3C2=O)ccc1O 1772590941 YTGVYPPGLPPTCV-NRFANRHFSA-N 416.433 3.518 30 1 HHEF CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](/C=C/C(=O)C[C@@H](O)CC(=O)O)[C@@H]12 29484958 ZIWMHGGUIBMSBX-AJPQFYAVSA-N 420.546 3.780 30 1 HHEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95668035 KMTCVIQCKHHAAO-XPWALMASSA-N 408.523 3.685 30 1 HHEF N#Cc1cc(-c2ccnc(Nc3cc(CO)ccn3)c2)ccc1OC1CCOCC1 146555178 WSBKHPYKYJZQTB-UHFFFAOYSA-N 402.454 3.809 30 1 HHEF Cn1cc(-c2cnc(N3CCC(C#N)CC3)c3nc(CCc4ccccc4)[nH]c23)cn1 169313008 LXVLTCIVCMEYON-UHFFFAOYSA-N 411.513 3.884 30 1 HHEF C=C(C(=O)O)[C@@H](C)CC/C(C)=C/CC/C(=C/CC/C(=C\CO)CO)COC(C)=O 238768490 PIUYIJJDDFMMLN-VYSFRTSYSA-N 408.535 3.951 30 1 HHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc(C#N)cc1 587867819 OBFLFXXKCDVZPN-LBPRGKRZSA-N 416.359 3.952 30 1 HHEF CC(C)Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887686 YQKUVIBEASMOAY-UHFFFAOYSA-N 421.284 3.827 30 1 HHEF C=CCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NC3CC3)[C@H](O)[C@H]1[C@@H]2C 3840490 ZXYBGRINNXNOOM-LAQVDHFBSA-N 403.592 3.709 30 1 HHEF biogenic CC(=O)c1ccc(/N=C(\O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1 4884852 GQPQNVIQZAWJCY-UHFFFAOYSA-N 413.455 3.931 30 1 HHEF CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2ccc(Cl)cc21 13817192 GSQCNPNAEBGJAR-UHFFFAOYSA-N 415.852 3.923 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@]24COc5cc(OC)c(OC)cc5[C@@]2(C4)C3=O)O1 27657100 BXHJYBODBXBBCL-CQLNOVPUSA-N 406.434 3.631 30 1 HHEF O=C(/C=C/c1ccc2c(c1)C(=O)N(CC(c1ccccc1)c1ccccc1)C2=O)NO 28528100 NQQPIZNKXMKBHC-WYMLVPIESA-N 412.445 3.633 30 1 HHEF C[C@@H](C(=O)NO)N1CCN(c2ccc(OCc3cccc4ccccc34)cc2)C1=O 40394432 LWJGUFNDLGPLFS-INIZCTEOSA-N 405.454 3.555 30 1 HHEF CC(C)[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 40766745 SGEYYGCVCUZKNF-RDTXWAMCSA-N 422.250 3.804 30 1 HHEF CN(C)CC#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 147317443 DTATXKCZJWKRRU-UHFFFAOYSA-N 415.419 3.598 30 1 HHEF C#Cc1cc(Oc2cnc(N)nc2NC(=O)c2cccn2C)c(C(C)C)cc1OC 150258106 QIIUGAOAMPQUNA-UHFFFAOYSA-N 405.458 3.555 30 1 HHEF N#Cc1cc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2cc1C#N 587167243 JEVMLIUUJCTGOE-UHFFFAOYSA-N 423.454 3.975 30 1 HHEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880243 HZRABZNMICXJOE-UHFFFAOYSA-N 412.660 3.848 30 1 HHEF CC[C@H](C)n1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587881237 JEGCXLYTLJVDHY-LBPRGKRZSA-N 408.285 3.570 30 1 HHEF C=C1Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C(=O)O1 587884408 JZBFTDXIBNOHPZ-UHFFFAOYSA-N 401.249 3.757 30 1 HHEF CC[N+]1=C(/C=C/c2ccc([N+](=O)[O-])cc2)N(C(C)C)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857537739 FBBZLBLETRNUOJ-SQKGXGQTSA-N 418.473 3.579 30 1 HHEF N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCC(N[C@H]2CCCOC2)CC1 1857542384 VHWXYNHIYRFCLL-FQEVSTJZSA-N 419.525 3.734 30 1 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@H](OC(C)=O)C2)cc1 38939169 WJVBZOIYEYKNKM-SFHVURJKSA-N 412.438 3.536 30 1 HHEF COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)Nc4cccc(C#N)c4)C3)C2)cc1 4237928 XZWFYTOOSBTSCF-XMMPIXPASA-N 418.497 3.727 30 1 HHEF O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 18069227 RDYMFSUJUZBWLH-AZVNHNRSSA-N 406.929 3.690 30 1 HHEF CN(C)c1ccc(C#Cc2ncnc(N3CCNCC3)c2-c2ccc(Cl)cc2)cc1 28646492 SWGSRRBUYDEWPG-UHFFFAOYSA-N 417.944 3.672 30 1 HHEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 38309044 VBDNBIGLCTYMIY-GXUCJCDRSA-N 416.514 3.906 30 1 HHEF CC(C)=CC[C@@]12OC[C@@H]3[C@@H](COC(C)C)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O 95586390 YGVBIDJABJLVOL-JLROIQAHSA-N 424.493 3.628 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncnc(S)c2c1 587896148 KCIHNTXUPAHYRH-UHFFFAOYSA-N 402.306 3.936 30 1 HHEF COC(=O)/C(=C\c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1)NC(C)=O 587916130 CSZOWIJRXJSXEQ-YBFXNURJSA-N 401.821 3.538 30 1 HHEF COc1ccc(Cl)cc1C#CC1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O 587917537 MEMRWDROUIKRET-UHFFFAOYSA-N 400.883 3.920 30 1 HHEF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(C(F)(F)F)ccn2)N1 962701808 KNEMLLZKOJXVGF-ZIAGYGMSSA-N 408.273 3.947 30 1 HHEF COc1ccc([C@@H](Oc2ccc(C#N)cc2Cl)[C@H](C)NC(=O)C(C)(F)F)cn1 1857640340 KODYLAKFCAZWNX-GTNSWQLSSA-N 409.820 3.895 30 1 HHEF C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)O[C@]2(OC)CC1=O 2356462371 OWNOMYDKGUCRQF-PBVVGFRFSA-N 418.486 3.623 30 1 HHEF N#Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61895950 VORTVXCFKUBVAO-NRFANRHFSA-N 414.465 3.844 30 3 HHEF COc1ccccc1C1=CNN/C1=C1\C=CC(OCc2ccc([N+](=O)[O-])cc2)=CC1=O 103805999 KDFHSBQQVRJYTA-FCDQGJHFSA-N 417.421 3.546 30 3 HHEF COc1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)n2CC(=O)N=C(N)N)cc1 29040038 JZDHQGMRVGWZBZ-UHFFFAOYSA-N 416.403 3.650 30 1 HHEF N#Cc1ccc(COCC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)s1 64559065 NMWCHQPXBFRMQA-UHFFFAOYSA-N 410.326 3.792 30 1 HHEF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C 118922681 FVXCHGXMWWPROL-MVTRTXDOSA-N 420.521 3.576 30 1 HHEF N#Cc1c[nH]nc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882382 WWRLVFNNOBYYNL-UHFFFAOYSA-N 409.276 3.966 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2OCCO2)c(F)c1 587894156 BYGKCTJAEDBUKO-UHFFFAOYSA-N 408.256 3.888 30 1 HHEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(=O)[C@H](C)[C@H](C)O)C2=CO1 2356337696 ZWDNNHBNGPVOJX-XZDBPGOUSA-N 408.922 3.806 30 1 HHEF CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)[C@@H]1c1cccnc1 8462741 UGNKZLOURSDESH-MOBKVPTQSA-N 421.541 3.852 30 3 HHEF N#C[C@@H](c1ccncc1)N1CCN(CCNC(c2ccccc2)c2ccccc2)CC1 22935717 LWXZDXJPJUWROM-VWLOTQADSA-N 411.553 3.643 30 1 HHEF COc1cc(/C=C2/S/C(=N/c3nc4ccccc4s3)NC2=O)cc(OC)c1O 45498047 WTYRLPROOFMPEA-OQLLNIDSSA-N 413.480 3.911 30 1 HHEF COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@H]1C 103245150 HWTHFRKNFYKYSG-XLKFXECMSA-N 417.097 3.906 30 1 HHEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1 147311637 SQAGYNCQYWDUNQ-ZZXKWVIFSA-N 424.285 3.826 30 1 HHEF CCS(=O)(=O)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587229998 POXNDNLJFAGVGZ-UHFFFAOYSA-N 417.494 3.902 30 1 HHEF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnc2c(C#N)cnn12 587792511 ISTNJDFELXJYKO-DGIBIBHMSA-N 414.282 3.609 30 1 HHEF COC(=O)c1ccc(OC)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874827 HUFALUSBMNNNFS-UHFFFAOYSA-N 420.292 3.693 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc(O)[nH]2)cc1 587883625 PRCVUGXUAOPUSR-UHFFFAOYSA-N 400.265 3.800 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CNCC3 587886388 GMMCIXCHCMFVSI-UHFFFAOYSA-N 412.320 3.831 30 1 HHEF C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](O)C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H](OC(C)=O)[C@H]12 2356686848 VPIUMLVOOPBMDL-MKQNOXKVSA-N 420.546 3.717 30 1 HHEF O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2F)c2ccc(F)cc2F)C1 13800044 LAYPNQUSCBFPCW-CYBMUJFWSA-N 424.394 3.809 30 1 HHEF COc1ccc(OC)c(C(=O)OC[C@@H](C)CC2=C(O)C(=O)c3ccccc3C2=O)c1 28456826 YXLQJRYHWFFGQR-ZDUSSCGKSA-N 410.422 3.778 30 1 HHEF CC(C)(C)C(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1 29040173 YJIYIQXGEWCYMS-UHFFFAOYSA-N 417.513 3.607 30 1 HHEF O=c1n(CC#CCN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 103175649 VWYWZFMHGUOHBJ-UHFFFAOYSA-N 406.917 3.844 30 1 HHEF COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C)O1 140453598 MYHADYIDHTWANE-BOYUCYPVSA-N 402.498 3.701 30 1 HHEF N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cccc(N)c5)cc4c32)cc1 210267828 OAFZQSIHXRYSPQ-UHFFFAOYSA-N 408.417 3.740 30 1 HHEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@H](c3cccc(F)c3)CO2)cc1 474609292 OXEVGGGODZSGHA-NRFANRHFSA-N 404.445 3.877 30 1 HHEF COC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587885854 VESUSOUSYMWYDJ-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF C/C(N[C@H](CO)C(C)C)=C1/C(=O)CC(C)(C)C[C@]12NCCc1cc(Cl)ccc12 963391690 WVFRDPOOIFQNRQ-UGQDJQHGSA-N 404.982 3.951 30 1 HHEF CCCCC#C[C@H]1C=C[C@H](Oc2ccc(C(=O)OC)cc2)[C@H](COC(=O)OCC)O1 7991956 SSNMLAQMLRWUHU-JBACZVJFSA-N 416.470 3.911 30 1 HHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@H]1CO 95878363 DBZRNBMFIIRNKO-AGILITTLSA-N 401.510 3.726 30 1 HHEF COc1ccccc1-c1ccc([C@@H]2[C@@H](C#N)N(C(=O)c3cccc(F)c3)[C@@H]2CO)cc1 95897860 HAJGKGKSYKDSCT-CQOQZXRMSA-N 416.452 3.994 30 1 HHEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 103992886 PXONMUDYWPEXNP-ONZPZFSWSA-N 400.387 3.695 30 1 HHEF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)/C=C/c1ccc(C#N)cc1 169350267 PLQFFHKSEVUGRZ-OCDXXIIZSA-N 421.493 3.542 30 1 HHEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@@H]1CNCCc1c[nH]c2ccccc12 2356765815 QKDHNIHOHJXFFG-YHLHLBGVSA-N 408.542 3.827 30 1 HHEF COc1cc(C(=O)O[C@@H]2C=C(C)C(=O)C[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)ccc1O 13484594 OZMABICMIHKNMC-VAPSRWTKSA-N 402.487 3.649 30 1 HHEF biogenic COc1cccc(-c2ccc(-c3cc(Cl)ccc3Cl)n2CC(=O)N=C(N)N)c1 29039746 UNNNDISARRVZIU-UHFFFAOYSA-N 417.296 3.938 30 1 HHEF CCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64549745 YDMKNZIURGLYIT-LJQANCHMSA-N 422.566 3.591 30 1 HHEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2cccc(C(F)(F)F)c2)cc1 71329821 ITRAVPDTLUMIPL-UGSOOPFHSA-N 419.399 3.973 30 1 HHEF CCOC1=CC(=O)c2c(c(O)cc(C)c2-c2c(C)cc3c(c2O)C(=O)C=CC3=O)C1=O 85944796 UTGDBQPSKXMONL-UHFFFAOYSA-N 418.401 3.616 30 1 HHEF 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)N1N 102998323 ZUKZUVCEHJTXBB-JBZCIPSZSA-N 423.601 3.814 30 1 HHEF Nc1nc(Cl)nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888154 INJNMYFSIPHKRZ-UHFFFAOYSA-N 419.699 3.883 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(N2CCOCC2)c1 587896421 SZTWXJBQQOOOHO-UHFFFAOYSA-N 421.299 3.680 30 1 HHEF Cc1cc(C#N)ccc1-c1ncc2c(n1)CCN(CCc1ccc3c(c1C)COC3=O)C2 1772635498 ZZRITJXNRLBHBO-UHFFFAOYSA-N 424.504 3.903 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@]21C 2356446335 FOYRDDNHAXUWDF-FEVISOHASA-N 416.514 3.906 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)[C@]12O[C@H]1CCC2=O 6482791 XMCIJGUGZUPBQT-XFPQTDATSA-N 412.526 3.931 30 1 HHEF CCCCCCCCC#C[C@]1(O)C(C)(C)C(=O)N2[C@@H](C(C)(C)C)OC[C@@]21C(=O)OC 49780830 RKCLYEPCJPQFAF-YGOYIFOWSA-N 421.578 3.654 30 1 HHEF C[C@@H]1CCC[C@@H](C)N1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O 103169304 CJLQBTXSZHCKNS-NHCUHLMSSA-N 400.526 3.967 30 1 HHEF N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(O)nc3=O)cc(F)cc2c1 299820856 CZZSYVLCOGCXLL-UHFFFAOYSA-N 417.396 3.984 30 1 HHEF Oc1nc(O)c2ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2n1 587369120 VXPYUWICCPWROU-UHFFFAOYSA-N 409.208 3.837 30 1 HHEF CC1=C[C@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)[C@@H](c2cc[nH]n2)C(=O)O1 963190237 DPAZUZGHQMGROC-LSQMVHIFSA-N 410.477 3.972 30 1 HHEF CCCSc1nc(C)c([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C#N 963465288 BFVNZDSAXJATHG-PGRDOPGGSA-N 411.527 3.640 30 1 HHEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cccn2-c2ccc(C(F)(F)F)cc2)C1 1857546786 DZGGKTWXQKUCBC-MMTYYTLLSA-N 409.408 3.643 30 1 HHEF COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCc1ccccc1 36388596 IGUXTIMITGHFBV-RBBKRZOGSA-N 415.493 3.674 30 3 HHEF CCCCCCCC#Cc1ccccc1[C@H](NC(=O)OC)C(C(=O)OC)C(=O)OC 8019490 TUTSNPUQCJOVLY-FQEVSTJZSA-N 417.502 3.758 30 1 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@@H]2C)cc1C(=O)O 40584706 YFBKGMKQYXKEBB-LBPRGKRZSA-N 412.438 3.939 30 1 HHEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccnc2)c(Cl)c1 66077882 HFRBXLPRPVJPRV-PGGKNCGUSA-N 413.825 3.524 30 1 HHEF COc1cc(CCN2C(=O)N[C@H](c3ccccc3)C(C(C)=O)=C2C)cc(OC)c1OC 66136393 APSJRROWYLKWTA-JOCHJYFZSA-N 424.497 3.884 30 1 HHEF O=C(Cc1csc(NC(=O)[C@@H]2C=CN(c3ccccc3)c3ccccc32)n1)NO 101023244 IZGDUNLRMAOQTD-QGZVFWFLSA-N 406.467 3.579 30 1 HHEF C[C@@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(I)c2)c1O 169727169 ZMPFYNMLYLSRMT-IRXDYDNUSA-N 422.222 3.619 30 1 HHEF O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1 206787566 RUTGGTYDBCHEPE-LZJOCLMNSA-N 415.371 3.840 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CC#N)cc1OC 587878177 QDBQTYNSAPRBBA-UHFFFAOYSA-N 417.292 3.787 30 1 HHEF COC(=O)c1ccc2[nH]cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587889566 ZKGBPRWZSFRZNW-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF CCCCOC(=O)[C@@]1(O)Cc2c3c4c(c(O)ccc4c4ccc(O)c(c24)O1)C(=O)C=C3 2356804960 VBUZOASXIZYLLV-XMMPIXPASA-N 420.417 3.581 30 1 HHEF COc1cc(C(=O)O[C@@H]2C=C(C)C(=O)C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1O 13484592 OZMABICMIHKNMC-SCPDWHHUSA-N 402.487 3.649 30 1 HHEF biogenic CC(=O)CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886659 UZCAEDAPYFKPIP-UHFFFAOYSA-N 417.292 3.621 30 1 HHEF Cn1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cc1N 587897555 JDHVTLFJXHBLKA-UHFFFAOYSA-N 419.337 3.748 30 1 HHEF C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@@H]3[C@H]3O[C@@]132 2356688529 COACIYPSALVTGG-IXUZEBCVSA-N 408.542 3.825 30 1 HHEF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCC#N 4153335 QOQBDWIPQLMYKS-QUCCMNQESA-N 415.852 3.999 30 1 HHEF COc1ccc(CNc2nnc(N3CCC[C@@H](O)C3)c3ccc(C#N)cc23)cc1Cl 13834367 DMRQVIXUFNCNAR-MRXNPFEDSA-N 423.904 3.737 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)nc1O 587890055 MUOIAILJQIJDMJ-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF Cn1cc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)c2ccccc21 2356312221 JRMSMJRIEZDBIQ-PGRDOPGGSA-N 403.461 3.665 30 1 HHEF CC[C@@H](C)C(=O)Oc1c(O)c(OC)c(O)c(C(=O)C=Cc2ccccc2)c1OC 2356562713 BICSVVFMOSJUCU-CYBMUJFWSA-N 400.427 3.963 30 1 HHEF CN1CCN(c2cccc(Nc3ncc4ccn(-c5cccc(C#N)c5)c4n3)c2)CC1 14954901 HZSQJXNXVSQWKB-UHFFFAOYSA-N 409.497 3.788 30 1 HHEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2cccnc2)CC1)c1ccccc1 22927302 MDWDYKGQDBGMJN-RUZDIDTESA-N 406.574 3.976 30 1 HHEF COc1cc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)cc(OC)c1OC 49051781 UWQNLRZNJWXGRO-UFWORHAWSA-N 419.532 3.722 30 1 HHEF COc1ccccc1C/N=C(\O)CSc1nc2nncc-2c(O)n1-c1ccccc1 103671638 PUROZIJSPPFCCQ-UHFFFAOYSA-N 421.482 3.730 30 1 HHEF C=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1 299830536 NXHLFRSMOKTBBP-VCXBPWIGSA-N 414.542 3.934 30 1 HHEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1F 473197782 FLGIGPHQQJOIGS-UHFFFAOYSA-N 412.377 3.696 30 1 HHEF CCOC(=O)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897401 BIMVHRMAQCGPRN-UHFFFAOYSA-N 424.305 3.511 30 1 HHEF COC(=O)/C=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897649 NJVADHKUVRTBEI-VOTSOKGWSA-N 408.306 3.952 30 1 HHEF C=C1C=C(C(F)(F)F)n2nc(C(=O)O)c(C#Cc3cc(Cl)ccc3OC)c2N1 587915304 UUAGYCIUHAYZAG-UHFFFAOYSA-N 409.751 3.986 30 1 HHEF COC1=C(C(C)(C)C)C(=O)[C@@]2(NCCc3c2c(C(C)C)nn3C)[C@H](C(C)(C)C)C1=O 962914214 SCCHCOIWFJXXDI-RDPSFJRHSA-N 415.578 3.645 30 1 HHEF O=C(Nc1ccccn1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857636245 YMQNYZJBKBHECB-UHFFFAOYSA-N 417.852 3.953 30 1 HHEF C=CCOC(=O)N[C@H](C)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26571520 DLKLXMSEEMQMKD-DNVCBOLYSA-N 413.495 3.910 30 1 HHEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820842 NPSKJGGJEGVABO-PVWAIWJUSA-N 404.547 3.577 30 1 HHEF Cc1ccc([C@H]2C/C(=N\N3C(=O)CNC3=S)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45339678 STIVZCIXOVBRAW-HNNXVMNVSA-N 406.555 3.788 30 1 HHEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(OC(F)F)cc1 103199198 WDXHBXCFTCXCBX-YDSCJXCKSA-N 424.469 3.963 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(Br)n1 587890244 XBMSAXPQMXWDRH-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([C@@H]2CNCCO2)ccc1F 587894528 NNVJWZDDBAPXGH-FQEVSTJZSA-N 421.299 3.504 30 1 HHEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccc([C@H](C)O)cc1 1857582071 OLOHLPPQAQFIFI-GJZGRUSLSA-N 408.889 3.947 30 1 HHEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 40421654 TZLAKAGGQHAQSM-UHFFFAOYSA-N 416.142 3.851 30 1 HHEF CCCCCCCCc1ccc(-c2noc([C@@](C)(N)COP(=O)(O)O)n2)cc1 43123612 QMSOFRGQLUOPIP-IBGZPJMESA-N 411.439 3.923 30 1 HHEF COc1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473200866 HCILRWSGJUMVNE-UHFFFAOYSA-N 417.393 3.833 30 1 HHEF N#Cc1cc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2cc1C#N 587004599 XQXMNFATRUAGDX-SNVBAGLBSA-N 407.227 3.704 30 1 HHEF CCCSc1nc(C)c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1C#N 963465322 BQIMSJADAUTREJ-JTSKRJEESA-N 411.527 3.640 30 1 HHEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C2=NO[C@@H]4OCC[C@@H]24)[C@]13C(=O)O 169343335 RRMMTQWCDYUJSO-FNWZZTHPSA-N 413.514 3.660 30 1 HHEF COC(=O)Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894345 GENPKJMJVWHBNQ-UHFFFAOYSA-N 408.256 3.558 30 1 HHEF Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1ccc(-c3ccccc3)cc1)C(=O)N2 1772617250 DBJQJPYXXKKUNU-ZVHZXABRSA-N 413.506 3.816 30 1 HHEF COc1cc2c(c(OC)c1OC)-c1ccc(N=[N+]=[N-])c(=O)cc1[C@@H](NC(C)=O)CC2 13826201 WRJHACMTTJGNOR-HNNXBMFYSA-N 410.430 3.805 30 1 HHEF Cn1c(/C=C2\S/C(=N/c3nc(-c4ccccc4)cs3)NC2=O)ccc1[N+](=O)[O-] 98082402 ZMQCXLMQRKSKAA-ZROIWOOFSA-N 411.468 3.948 30 1 HHEF COc1ccc(C#N)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473200843 FMRMRNQWSMMBTQ-UHFFFAOYSA-N 424.413 3.566 30 1 HHEF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc([N+](=O)[O-])cc1C#N)[C@@H](C2)C3=O 587430709 BJUVWIGHHAMHDS-KSFYIVLOSA-N 401.378 3.754 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(N)C(=O)c1ccccc12 587704195 ILLVFTQUONHILX-AYLIAGHASA-N 421.697 3.971 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 587878565 KLIIGSNUUYJOKZ-UHFFFAOYSA-N 408.197 3.520 30 1 HHEF CC[C@@H](C)n1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(=O)O 587881235 JEGCXLYTLJVDHY-GFCCVEGCSA-N 408.285 3.570 30 1 HHEF COC(=O)c1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587889613 PJZJREFURGIUFZ-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF COc1cccc2cc3c(nc12)[C@H](c1ccccc1B1OC(C)(C)C(C)(C)O1)NCC3 963032285 HSDMRWMVJOAKMY-QHCPKHFHSA-N 416.330 3.778 30 1 HHEF CC1(C)C(=O)[C@H]2C=C3[C@@H]4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@H]1C=O 2356454751 WKHHODMJZFFNAV-XRUXMRMKSA-N 424.493 3.856 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H](OC(C)=O)CCC(C)=CCC=C(C)[C@H](O)C1 2356509976 JQEUDAGUGLCSHE-JFYQVNSESA-N 408.535 3.622 30 1 HHEF CNC[C@H](C)C[C@H](CCCO)CCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356606998 MDLWDJMIIUJILT-MOPGFXCFSA-N 419.562 3.747 30 1 HHEF CCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCCN(C)C)o1 73224940 FKEPNGSDLJSCKI-UHFFFAOYSA-N 400.585 3.907 30 1 HHEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCc3cccc(F)c3)nc2)cc1 142355470 SPFPPXPEYJWHFV-QGZVFWFLSA-N 403.457 3.662 30 1 HHEF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 586940917 KICAPSXDWUJBJP-SREVYHEPSA-N 420.416 3.852 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3cc(F)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587261818 JRNWYQURIUWINS-UHFFFAOYSA-N 406.167 3.521 30 1 HHEF CCCCCC[C@H](C=CCC1=C(OC(C)=O)[C@H](OC(C)=O)CCC1=O)OC(C)=O 2356523008 CMNJPOQNZUMCPC-WIYYLYMNSA-N 408.491 3.947 30 1 HHEF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCC#N 4153302 KIAQWSDWAPWRKO-UYAOXDASSA-N 415.852 3.999 30 1 HHEF NC(N)=NC(=O)c1ccc(CSc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 28819118 SOHUCAVOBQUGSO-UHFFFAOYSA-N 401.495 3.936 30 1 HHEF C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1OCCOC 203745550 OGXSIMNGOTWJLC-UHFFFAOYSA-N 407.405 3.534 30 1 HHEF C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CNC4CC4)cc23)c1 473122484 JIKYFUDCMJVAKP-VMPITWQZSA-N 413.481 3.610 30 1 HHEF CC(C)(C)OC(=O)N[C@H](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)c1cccc(Cl)c1 587072360 VAJKNBSUXFBFFY-CYBMUJFWSA-N 423.864 3.558 30 1 HHEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1C 587894531 NPIZECSWDIXVAV-UHFFFAOYSA-N 408.256 3.938 30 1 HHEF COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2C[C@@H]2C)cc1 6481391 OYRAFGCWMBNYEL-QVABDWQASA-N 401.466 3.561 30 1 HHEF O=C(O)[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1 13862404 TZGXQAYCVFGRLH-JOCHJYFZSA-N 423.465 3.666 30 1 HHEF COc1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 28953658 BYNLAHCUPZMLFH-HSZRJFAPSA-N 411.523 3.608 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2ccccc2SC)CC1 72185001 KXCUMZMEOOZFRX-PYCFMQQDSA-N 401.488 3.617 30 1 HHEF C=CCCCCCCCCCC[C@]1(O)C=CC2=[N+](CCCCN=C(N)N)CCCN21 139860633 RZVXYOFHFDZQKF-DEOSSOPVSA-N 418.650 3.502 30 1 HHEF Cn1cc(-c2ccc(F)c(C#N)c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205419152 KTOMKDFWHADMOY-UHFFFAOYSA-N 413.459 3.508 30 1 HHEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C 299809002 FVXCHGXMWWPROL-UYZMKQRGSA-N 420.521 3.576 30 1 HHEF Cc1ccc(C)c(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1 299862271 MWKDJLVHEQCSOE-LOSJGSFVSA-N 403.478 3.539 30 1 HHEF C=CCc1cccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586941703 MTHXVBLYJBAIIV-UHFFFAOYSA-N 420.538 3.989 30 1 HHEF O=C(CCc1c(-c2ccccc2)nc2cccc3c2c1CC3)ON1C(=O)CCC1=O 587213723 ZNIQQRKGAGCQFQ-UHFFFAOYSA-N 400.434 3.540 30 1 HHEF CCOC(=O)[C@H]([C@@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1)[N+](=O)[O-] 587511167 NPILKICSTUIVGH-QOEFQVSFSA-N 401.459 3.668 30 1 HHEF COc1ccc(NC(C)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880037 OEUBUQSCWICZEP-UHFFFAOYSA-N 405.281 3.671 30 1 HHEF O=CC(Cl)=NNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886510 RZQGEQODNYBEQM-UHFFFAOYSA-N 422.699 3.867 30 1 HHEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2nc3ccccc3[nH]2)c2ccc(Cl)cc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c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 34642053 JOCVIXCOAVYABF-JYFOCSDGSA-N 411.404 3.708 30 1 HHEF CCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O 95561652 PFSYTADIWFWMQW-XKZIYDEJSA-N 403.482 3.588 30 1 HHEF COc1ccc(Br)cc1S(=O)(=O)N/N=C(\C)c1cc2ccccc2[nH]1 95563117 MVDQEEIBFOKHMC-RGVLZGJSSA-N 422.304 3.642 30 1 HHEF CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccccc1C(=O)O 103206126 VDXVGXMQGYYBKK-PXLXIMEGSA-N 413.846 3.839 30 1 HHEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O 168008577 OVPFAUUDWWESCL-XVYDYJIPSA-N 412.438 3.682 30 1 HHEF COc1cccc([C@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)c1OC(=O)c1ccco1 169688780 XAHATDXSXZQWQB-FZKQIMNGSA-N 406.394 3.745 30 1 HHEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4C[C@]5(C)CN(C)C[C@](C)(C4)C5)[C@@H]3C[C@H]12 504102487 PFQRJCHPMNQUKS-FVYQPGINSA-N 400.607 3.964 30 1 HHEF biogenic COc1ccc(Cl)cc1C#Cc1cc(I)c(N)nc1Cl 587917653 PNIBWPQFWPFXTA-UHFFFAOYSA-N 419.049 3.984 30 1 HHEF COC(=O)C1=CC(C)(C)C[C@H](CCC[C@H]2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O 1772627452 PRXWGIPMJKIPDG-GJZGRUSLSA-N 404.503 3.586 30 1 HHEF O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N\CCN1CCN(Cc2ccccc2)CC1 1779851142 SBUQLMMSJSGZJY-NRUOGFOHSA-N 417.553 3.834 30 1 HHEF COc1ccc2nc3cc(Cl)ccc3c(NCC#CCN3CCN(C)CC3)c2c1 95578258 HVWRBIKLNFSLPW-UHFFFAOYSA-N 408.933 3.713 30 1 HHEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(Cl)cc2F)C1 95597481 AVEAUDSYLSEJRT-IXBOPPFXSA-N 403.885 3.866 30 1 HHEF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1)C(=O)NCC#N 299840643 VWEPMGHWYYIYNM-FQEVSTJZSA-N 404.474 3.948 30 1 HHEF CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(OC(F)=C(F)F)c(C)c(O)c3[C@]2(C)C1=O 621431287 DRTZGOYNYMOAGU-HXUWFJFHSA-N 424.327 3.835 30 1 HHEF COc1cc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1O 13484637 AAMGTTAZIKVMCG-SQMBMXPBSA-N 402.487 3.649 30 1 HHEF biogenic N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c(C#N)cccc4C#N)CC3)c2c1 13582509 NGKGVCSPLNBGIR-UHFFFAOYSA-N 408.509 3.928 30 1 HHEF CCOC(=O)C1=C(C)N/C(=C/c2c(C)nn(-c3ccccc3C(F)(F)F)c2C)C1=O 95586058 DVGZSMCKSZTTQF-MHWRWJLKSA-N 419.403 3.858 30 1 HHEF COc1cccc(N2CCN(CCCn3nc(-c4ccccc4)c(C#N)c3C)CC2)c1 473117849 IXQSSSGQHGRJBE-UHFFFAOYSA-N 415.541 3.951 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1[N+](=O)[O-] 587893412 RWXQXJFBWXIIQX-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF Cn1cc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)c2ccccc21 2356312220 JRMSMJRIEZDBIQ-AVRDEDQJSA-N 403.461 3.665 30 1 HHEF C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(F)cc1-c1ncccn1 96167309 DVQKBFBIBGIHAF-CRAIPNDOSA-N 417.444 3.621 30 1 HHEF COc1cc(C2=C(c3ccc(SC)cc3)C[C@@H](O)/C2=N/O)cc(OC)c1OC 101078543 SXWYHXLHYBLQOA-BLRPHQBRSA-N 401.484 3.940 30 1 HHEF CC(C)/N=C(\N)Nc1ccc(NC(=O)Nc2ccc(N/C(N)=N/C(C)C)cc2)cc1 169332528 KFNCMKPKLABITK-UHFFFAOYSA-N 410.526 3.601 30 1 HHEF CN1CCN(CCNc2nc3cc(Cl)ccc3c3c2/C(=N/O)c2ccccc2-3)CC1 299833674 IBDMUQBSIHAZPO-HPNDGRJYSA-N 421.932 3.755 30 1 HHEF CO[C@]12C=C3C(=O)c4c(O)cccc4O[C@@]34[C@@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O 299835303 XWFNYKWKDWAAMZ-QKBJRNKPSA-N 410.466 3.524 30 1 HHEF NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@H]1CCCN2CCCC[C@@H]12 504231261 LQEWMOSYKJXTSO-MJGOQNOKSA-N 408.571 3.587 30 1 HHEF biogenic Nc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883818 ZFNHZHTUEUQWAE-UHFFFAOYSA-N 400.265 3.941 30 1 HHEF O=C(O)Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885837 UMOWDWVHYJOOQS-UHFFFAOYSA-N 415.276 3.812 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCC[C@H](C)C3)cc2)nc1C 1857594082 LUYKTTKUWFKZHY-KDDXFAOSSA-N 422.602 3.799 30 1 HHEF CC=C(Cl)C(=O)[C@](C)(O)[C@@H]1CC(=O)C(C)=C2C=C(C=C[C@H](C)[C@@H](C)O)OC=C21 2356418475 KLMQRLLJGPIKJE-NLQDYDOVSA-N 406.906 3.726 30 1 HHEF 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)C(C)=CC 2356549883 ICWOSXWEMHFBGY-GQZAWCHHSA-N 418.530 3.988 30 1 HHEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 103671090 DZTJUFNZWYTNKJ-AGGMBTAESA-N 416.433 3.725 30 3 HHEF C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C=CSC(N)=N1 68197548 IFZDIAKAFRXVOQ-SFHVURJKSA-N 401.854 3.788 30 1 HHEF Cc1ncc(C#Cc2c(C)ncnc2NC(C)C)cc1NS(=O)(=O)c1ccccc1 169697510 HZOCGJGHBNKXCL-UHFFFAOYSA-N 421.526 3.509 30 1 HHEF C/C=C(\C)C(=O)Oc1cc(COC(=O)C(C)C)ccc1[C@]1(COC(=O)C(C)C)CO1 238753590 FQLYKJBUGWXEDH-YLLUOSTHSA-N 418.486 3.682 30 1 HHEF CCOC(=O)[C@H]([C@@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1)[N+](=O)[O-] 587511162 NPILKICSTUIVGH-MPHOGZCYSA-N 401.459 3.668 30 1 HHEF C=C1C[C@@H]2[C@H](CC[C@]3(C)c4nc5nc(O)nc(O)c5cc4C[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 587562380 YQOXETNOOMJAPE-VSKAXYCFSA-N 415.493 3.924 30 1 HHEF CN(CCCCCCC(=O)NO)C(=O)c1ccc([C@@](C)(O)c2ccc(F)cc2)cc1 146915489 UTJYGDZLOUACFA-HSZRJFAPSA-N 416.493 3.609 30 1 HHEF CCCOc1ccc(N2CC[C@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)n1 169709173 WPWJNTWPQDWRBD-JXFKEZNVSA-N 408.502 3.597 30 1 HHEF COCCOc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587264722 IKMTUAUXHKFGAS-UHFFFAOYSA-N 417.219 3.797 30 1 HHEF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccc(C#N)cc1)CC2=O 587470660 VVTTYWZEECLMBS-DEOSSOPVSA-N 421.449 3.599 30 1 HHEF Cn1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2N)cn1 587877479 MLZXZRFUYLBYSX-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF COC(=O)C1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587879344 OPLGAKAQCJRBDX-UHFFFAOYSA-N 416.304 3.908 30 1 HHEF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNCc2cccc(C#N)c2)n1 2356859142 SRNHZQFIEMKNNU-BHDDXSALSA-N 413.525 3.884 30 1 HHEF CCOC(=O)CN(c1ccc(Cl)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O 3811396 QBNXAYGZWGWUJL-LEWJYISDSA-N 414.889 3.854 30 1 HHEF Cc1cc(C#N)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225037288 FTFVIGUXFPGGCM-UHFFFAOYSA-N 401.451 3.673 30 1 HHEF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(-c4ccccc4)c1N=CN(C)C)[C@@H](C2)C3=O 587432571 QYWLVAJOBTZIIP-FDDCHVKYSA-N 416.481 3.899 30 1 HHEF C#Cc1ccc(Cc2cn(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)nn2)cc1 1857571955 FCQBIAVTYPLRTH-UHFFFAOYSA-N 401.470 3.596 30 1 HHEF CC(C)(C)C(=O)C[N@+]1(C)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1 253686547 XGZBYKQDOKYZIP-PZGXJGMVSA-O 420.577 3.790 30 1 HHEF CS(=O)(=O)c1cc(-c2cccc(OCc3cccc(Cl)c3)c2)nc(O)c1C#N 299867111 PWYFUIDWXINIRW-UHFFFAOYSA-N 414.870 3.962 30 1 HHEF COc1cc(Br)c([C@@H](N)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1OC 586976520 VPXGKUAGGMTKRI-OAHLLOKOSA-N 421.682 3.916 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(O)CCOCC2)cc1 587883746 VTQMEJGUXJRLIG-UHFFFAOYSA-N 418.320 3.702 30 1 HHEF Nc1cc(C(F)(F)F)ccc1[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cccc(F)c21 962892957 FQPWYWCCTQGERM-BBRMVZONSA-N 422.300 3.832 30 1 HHEF CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 253947102 MVBXHMPGMKYCAA-HJOGWXRNSA-N 407.466 3.814 30 3 HHEF Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1 3956290 WXCYOIUGUJGNGM-UHFFFAOYSA-N 421.501 3.713 30 1 HHEF O=C(O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O 12403159 CDLMKJQWCRKIAQ-ASIDMNOUSA-N 404.378 3.995 30 1 HHEF CCCCCn1cnc2c(C#Cc3ncnc4c3ncn4CCCCC)ncnc21 25999392 AKYHIXMCRVLPQI-UHFFFAOYSA-N 402.506 3.746 30 1 HHEF C[C@@](C#N)(c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 27415109 FIVIVGVDQOVQOF-AREMUKBSSA-N 410.521 3.797 30 1 HHEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC=O)Cc1ccccc1 27622895 KBRIDCUKNGWUJC-YADHBBJMSA-N 410.514 3.644 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1 587880486 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30 1 HHEF CC1(C)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2[C@@H](N2CCCC2=O)[C@@H]1O 27554950 OJSLVBVPSYBODK-ZLTNTPEESA-N 409.442 3.541 30 1 HHEF Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cc(C)c(Cl)s3)S2)cc1 28888525 ZMYLLQANYUYMEB-JYRVWZFOSA-N 412.945 3.967 30 1 HHEF CON=C1CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1 206417446 NQBZUPQOCMPGNT-UHFFFAOYSA-N 416.441 3.825 30 1 HHEF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cc(CC#N)ccc41)[C@@H](C2)C3=O 587430097 RCGITTLMPVMXCU-HFZDXXHNSA-N 407.425 3.997 30 1 HHEF COc1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1 587878124 OBHLSMRGAHFIFF-UHFFFAOYSA-N 408.281 3.730 30 1 HHEF CCS(=O)(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896707 UBHITFGBUWJVTN-UHFFFAOYSA-N 424.349 3.639 30 1 HHEF COc1ccc(-c2nc3c(N=Nc4cccc(OC)c4)c(N)nn3c(N)c2C#N)cc1 958003432 WSOXVDSOFQOAOE-UHFFFAOYSA-N 414.429 3.865 30 1 HHEF CN1C(=O)C[C@@H]2CN[C@](C#CC(=O)c3ccccc3)(c3ccccc3)c3cccc1c32 963030199 QACXBEGXTMVOOM-NFQMXDRXSA-N 406.485 3.870 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c(F)cc(F)cc1C#N 963151515 SYWDEYCOKXVBQX-ZFWWWQNUSA-N 421.425 3.629 30 1 HHEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC)C(=O)C2=CN1CCO 2356719117 OQBMKYQRSFMIJA-PEBXRYMYSA-N 405.922 3.661 30 1 HHEF CCn1nnnc1/N=C(\O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)C2 73168938 FHTZSTZBAZPGKB-UHFFFAOYSA-N 424.427 3.797 30 1 HHEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(Cl)cccc2c1=O 101721199 BGWWNSJKCPTESJ-IUXPMGMMSA-N 401.777 3.552 30 1 HHEF COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1OC 103271589 YNDJCUZGIVBCGR-UHFFFAOYSA-N 421.457 3.548 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(COc2ccccc2)c1 587885589 PPHJXRFWWMNFDM-UHFFFAOYSA-N 414.292 3.937 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Cl)ncnc2c1 587889145 VVBTVHXDHTYHHX-UHFFFAOYSA-N 405.672 3.695 30 1 HHEF CC(=NC1=C(C)[C@H](C)N(c2ccccc2)C1=O)c1c(O)n(C)c2ccccc2c1=O 2356810840 BBYCHIHMDCJNGW-INIZCTEOSA-N 401.466 3.762 30 1 HHEF C=C(C)[C@@H]1CC=C(c2nc(=O)c3c([nH]2)S[C@H]2CN(C(=O)OCC)CC[C@H]32)CC1 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28565693 TWDUAKTVLFNPTO-SOUVJXGZSA-N 403.445 3.507 30 1 HHEF CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)Nc2nccs2)cc1C#N 95556106 NSKZVLLRTKHYAG-INIZCTEOSA-N 403.529 3.721 30 1 HHEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)cn2)c1 96937920 CIFZHDRCJUNMFW-LQKURTRISA-N 412.453 3.952 30 1 HHEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(C#N)cc1 587868195 WYIYYNXPRRFTHW-UHFFFAOYSA-N 402.332 3.563 30 1 HHEF O=C1C=C[C@@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cccc(O)c21 963191870 ZQARRYQMBXJTEA-IFXJQAMLSA-N 423.774 3.659 30 1 HHEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@]1(C)C[C@H]3O 2356775054 GRCJEWWUGQRHKO-QXLMVBLRSA-N 414.542 3.613 30 1 HHEF COC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C#N)c1=O 1608134 AORGWHWYNIAQTN-UHFFFAOYSA-N 414.248 3.929 30 1 HHEF COc1cc(C(=O)O[C@@H]2C[C@](C)(O)C[C@@H]3[C@H](C[C@]4(C)O[C@@H]34)[C@H]2C(C)C)ccc1O 2356383891 DKIXSDHJOQCDOU-VPFIAYBHSA-N 404.503 3.537 30 1 HHEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccncc2)CC1)c1ccccc1 22927314 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Cn1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1N 587881928 GKHADUAUNJZUKI-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF C=CCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)[C@]2(C(=O)OCC)CCCCCC=C12 201479370 WCVYIOUWBBSCGT-CJFMBICVSA-N 424.541 3.735 30 3 HHEF C/C(=N\O)c1cccc(-n2nnc(-c3nc(-c4ccc(OC(C)C)cc4)no3)c2N)c1 1857766616 IADSAQNAFFVEOT-DHRITJCHSA-N 419.445 3.552 30 1 HHEF CO[C@@H]1[C@H]2c3cc4c(cc3C[C@](C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 1619781 KHDMSASMKBVHGF-ARMFNRFLSA-N 424.456 3.951 30 1 HHEF CC1=C[C@H]2C[C@H](C)[C@@H](O)[C@H](C)[C@H]2[C@H](/C=C(C)/C=C(C)/C=C/C(=O)O)/C1=C\C(=O)CO 15120719 OQJAHXQKGGHDPO-IGHWRCALSA-N 414.542 3.853 30 1 HHEF COc1cc(C)cc2c1C(=O)C(c1c(C)cc(OC)c3c1C(=O)C=CC3=O)=CC2=O 86042173 JDIXXWMDTJEMNU-UHFFFAOYSA-N 402.402 3.718 30 1 HHEF CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O 299853033 DKYFTHIFMLQWEK-CAPFRKAQSA-N 423.509 3.845 30 1 HHEF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4ccc(CC#N)cc41)[C@@H](C2)C3=O 587430492 ULTFXOUHIRPONW-HFZDXXHNSA-N 407.425 3.997 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(F)cc2)o1 28572411 MQIOSMJPRMYEBO-XQNSMLJCSA-N 401.419 3.692 30 1 HHEF CO[C@@H]1[C@H]2c3cc4c(cc3C[C@@](C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 102962141 KHDMSASMKBVHGF-LGPLSSKUSA-N 424.456 3.951 30 1 HHEF CC1(N[C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)CC1 221858422 QLIZQVVRPVGNTO-QBIMZIAESA-N 412.925 3.754 30 1 HHEF COc1cccc(-c2ccccc2[C@H]2[C@@H](C#N)N(C(=O)Cc3ccccc3)[C@@H]2CO)c1 95869336 KTMDQLJAGLLMRU-MZKUHISZSA-N 412.489 3.784 30 1 HHEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(CCO)CC3)cc2C2=CCCCC2)n1 95577895 QPSVRPUGGFUWCH-UHFFFAOYSA-N 419.529 3.663 30 1 HHEF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cccc(C#N)c1 261192982 ZVQBKGCBSKTSRN-FQEVSTJZSA-N 415.449 3.883 30 1 HHEF COc1ccc([C@@H]2C=C(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)NO2)cc1 587891319 YIUVGVFAPRXDQW-FQEVSTJZSA-N 417.292 3.824 30 1 HHEF Cc1ccc([C@]2([C@@H](F)C#N)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962637463 LZYXGTMUDFFUJR-URLQWDBASA-N 408.351 3.598 30 1 HHEF O=C(NO)C1(C(=O)NCCCc2ccccc2)Cc2ccccc2-c2ccccc2C1 13780637 XPBUDXXBELHNNP-UHFFFAOYSA-N 414.505 3.693 30 1 HHEF Oc1c(Br)cc(/C=N/Nc2ccc(Cl)nn2)cc1Br 4925586 ZWOLLGXZLSYPLJ-PJQLUOCWSA-N 406.465 3.807 30 1 HHEF CC(C)(C)c1ccc(C/N=C(\S)NNc2ccc(NS(C)(=O)=O)cc2)cc1 28457142 ATQMEBMVFMQCMK-UHFFFAOYSA-N 406.577 3.758 30 1 HHEF COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccccc2)cc1 103178644 HWZZMSSBEKKWEH-ROBZNLLGSA-N 415.474 3.574 30 1 HHEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(C(=O)c2cccnc2Cl)c2ccc(Cl)cc12 1857569307 GRSWHFQLFLARCC-NVXWUHKLSA-N 417.248 3.794 30 1 HHEF Cc1cc(C)c(S(=O)(=O)NN=C2c3ccccc3[C@H]3Cc4csc[n+]4[C@@H]23)c(C)c1 263591058 RVBKQJOBWWOAJZ-TZIWHRDSSA-N 424.571 3.538 30 3 HHEF Nc1ccccc1NC(=O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1 13493398 HXUAKKUCUDLKKV-FRKPEAEDSA-N 417.490 3.616 30 1 HHEF O=C(/C=C/c1cccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)c1)NO 27087280 SQGNVWSNUGLNRK-CCEZHUSRSA-N 415.449 3.566 30 1 HHEF in-vivo COc1cccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)c1 28953654 RJPQWNKVHMXJNI-HSZRJFAPSA-N 411.523 3.608 30 1 HHEF COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C=CC3=O)C2=O 43587196 PEHFVNNNUFIZPR-UHFFFAOYSA-N 402.402 3.718 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(F)ccc2c1=O 101534360 RLNMAVHJZWWTMJ-JMIUGGIZSA-N 413.376 3.516 30 1 HHEF C/C=C/C=C\C(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 238766981 NDLHNPWBQHGKFY-IAROGAJJSA-N 418.401 3.606 30 1 HHEF Cc1cc(C)c(OCC(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878101 ZJVRKXPKBDQOHQ-UHFFFAOYSA-N 420.292 3.784 30 1 HHEF CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCC3CCCC3)nn2)O1 40936227 HMTVRDWFHWLHNH-RPHTVSPISA-N 400.567 3.869 30 1 HHEF C#CCN(Cc1nc2ncc[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193387 ITNVJZGIRQMHSG-UHFFFAOYSA-N 409.449 3.689 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c2[nH]ccc2c1 587886988 YOMQYOGHJQPRKE-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](OC(C)=O)CCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356443720 WIUZTEVKBSGUCK-VOUHSTLWSA-N 408.535 3.863 30 1 HHEF C=CC[C@]12C=C(OC)C(=O)C(OC)=C1O[C@@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 2356493763 FQGBAYLOQQYXRZ-PUMRXTBWSA-N 416.470 3.748 30 1 HHEF CC(C)=CCOc1ccc(C2=C(O)C(=O)C(c3cc(O)c(O)c(O)c3)=C(O)C2=O)cc1 2356845942 OIZWLMCXWKTMRU-UHFFFAOYSA-N 424.405 3.539 30 1 HHEF Cc1ccc([C@@H]2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)o1 100447156 FRPXGWNKCADXSI-QITAFNTKSA-N 401.846 3.842 30 3 HHEF CCCCCCCCc1ccc(-c2nc([C@@](C)(N)COP(=O)(O)O)no2)cc1 43067337 HMGNIEVVEZRBJL-IBGZPJMESA-N 411.439 3.923 30 1 HHEF O=C1CCC(O)=C1CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 101443044 HRSNWHSFAMLNGL-UHFFFAOYSA-N 419.930 3.969 30 1 HHEF N#CC[C@@H](N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1)C(F)(F)F 169224934 RHVQABKELWJCNG-SUMWQHHRSA-N 415.423 3.741 30 1 HHEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)C[C@H](O)C(=C)[C@H]23)[C@](C)(OC(=O)CCC)CCC1=O 200063134 AJCPGLDOXUHRAU-ZWSIHPRLSA-N 404.547 3.990 30 1 HHEF CCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)cc1OC 587877409 JCHPAZNDOHRKGH-UHFFFAOYSA-N 420.292 3.924 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 685935721 CSKJIGAKZXQTFO-STHPHPIISA-N 418.486 3.623 30 1 HHEF biogenic,in-vitro CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(C#N)cc2)C(=O)OC)cc1 1772595675 MCYNFUYXISWWRG-UZUQRXQVSA-N 408.498 3.946 30 1 HHEF C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 96270348 QPOODWXMDCGXGP-NRFANRHFSA-N 408.454 3.631 30 1 HHEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@@H](c3cccc(F)c3)CO2)cc1 474609293 OXEVGGGODZSGHA-OAQYLSRUSA-N 404.445 3.877 30 1 HHEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C2=C(NC(=O)C2(C)C)c2ccccc21 587482818 JOLSHRJRIQMTFI-RUZDIDTESA-N 417.461 3.655 30 1 HHEF Cc1nc(Br)n(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889809 BNGYNFCVJOFZGF-UHFFFAOYSA-N 415.118 3.508 30 1 HHEF Nc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)[nH]n1 587894387 HLLWNKUINHPMMN-UHFFFAOYSA-N 417.271 3.815 30 1 HHEF Nc1snnc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587898968 QFWRNCKEOHEZRM-UHFFFAOYSA-N 417.321 3.805 30 1 HHEF O=C(/C=C/c1ccc(Cn2c3c(c4ccccc42)CCN2C(=O)CCC[C@H]32)cc1)NO 1772602756 XIEDZYSMTIAQIH-CHHLAKQQSA-N 415.493 3.818 30 1 HHEF N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nncs3)cc2C#N)cc1Cl 1772622313 ZDDXFCLRYYGYTH-UHFFFAOYSA-N 417.859 3.528 30 1 HHEF CC1(C)CCC[C@]23C(=O)O[C@](O)(C(=O)C4=C[C@@](C)(/C=C/[Si](C)(C)C)CC[C@@]42O)[C@@H]13 1857756358 HGVGXIYNRWWDBO-FOVMJFDJSA-N 418.606 3.518 30 1 HHEF CC1=CC(=O)[C@@]2(C)C=C3C(=O)OC[C@@]13[C@]1(CC[C@H]3C(C)(C)C(=O)C=C[C@@]3(C)C1=O)C2 2356325043 MIDLCYFJWSEKFO-LWYWKAGZSA-N 408.494 3.532 30 1 HHEF C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)[C@H](O)[C@@H]3O 13398981 AMSRLBLJHNYGNW-YLJYHZDGSA-N 414.498 3.991 30 1 HHEF endogenous,in-man C[C@H]1CN(C(=O)Nc2ccc(N)nc2)[C@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1 13679722 PWOHOJWLXMLZQL-QWHCGFSZSA-N 418.423 3.685 30 1 HHEF C/C=C(\Cl)C(=O)[C@@](C)(O)[C@H]1CC(=O)C(C)=C2C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C21 72171977 KLMQRLLJGPIKJE-NCZDROTISA-N 406.906 3.726 30 1 HHEF CO[C@](C)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 146916516 MKLACSDZWWVYPW-QHCPKHFHSA-N 416.493 3.921 30 1 HHEF COc1ccc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1OC 238776407 PFBPZBIETSROIM-UTAGEDGPSA-N 418.530 3.984 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCCC[C@@H]2O 587884693 QILHMSJCKINBFP-IBGZPJMESA-N 404.293 3.910 30 1 HHEF CCCNC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893996 NUWBSKCOWKNOOP-UHFFFAOYSA-N 421.299 3.983 30 1 HHEF CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OC[C@@H](O)CO 1857551145 NVLAJKWLQGAHLT-VSKRKVRLSA-N 418.615 3.866 30 1 HHEF CC(C=CC1=C(C)C(=O)CCC1(C)C)=CCC[C@H](C)C(=O)NCCS(=O)(=O)O 2356293872 LONOKSQSOAOOTG-INIZCTEOSA-N 411.564 3.615 30 1 HHEF C/C(=C\[C@@H](O)[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 40424331 HDGOYEAHQQCXLC-BFHGYSRFSA-N 400.559 3.713 30 1 HHEF CCCCOc1ccc(C(=O)N=C2NC3=NC(C)=C[C@@H](c4ccccc4)N3N2)cc1 473125723 RSIZVHHPNDGRSI-FQEVSTJZSA-N 403.486 3.786 30 1 HHEF N#Cc1nc(Cl)cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002269 JIIOVTNXGVLNKX-UHFFFAOYSA-N 401.655 3.838 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(-c3ccccc3)c1N=CN(C)C)O2 587390301 LYHSOCKBJRUYPW-HXUWFJFHSA-N 403.486 3.999 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(O)cccc2nc1O 587880624 UXZJKAZIMDPVFE-UHFFFAOYSA-N 401.249 3.663 30 1 HHEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1[N+](=O)[O-] 587894212 VDMDNPGRZBEDJT-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF COC(=O)c1ccc2nc(-c3ccc4nccn4c3)c(NCc3ccc(C#N)cc3)n2c1 1857552081 ADEYQEPWXNTJTG-UHFFFAOYSA-N 422.448 3.919 30 1 HHEF CC1=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O[C@H]([C@H]2C(C)(C)[C@H]3CC[C@@]2(C)O3)C1 2356613118 AJGBZQHTAQMBCJ-PHAZTQJJSA-N 414.542 3.864 30 1 HHEF C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(/C(O)=N/CCC3=CCCCC3)CC2)C1 13144731 XTBCLWWXXDRZSM-HDICACEKSA-N 411.612 3.768 30 3 HHEF CN1CCN(c2ccc(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)cc2)CC1 28958219 VCEFQDXDAGFOMI-UHFFFAOYSA-N 402.546 3.692 30 1 HHEF CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O 169987177 NGWYCOVARFKQDW-UHFFFAOYSA-N 409.562 3.642 30 1 HHEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CO 587881172 OWFJUOPIYVLKAG-UHFFFAOYSA-N 406.309 3.985 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@H]2CCCN2)cc1 587885281 YFWUHCADNRNVSO-HXUWFJFHSA-N 401.337 3.998 30 1 HHEF COc1cc2c(cc1OC)[C@H](c1ccc(B3OC(C)(C)C(C)(C)O3)o1)N(C)[C@@H](C)C2 962639479 WHHZVUZHEKBPQU-LHSJRXKWSA-N 413.323 3.562 30 1 HHEF O=C1C=C[C@@]2(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cccc(O)c21 963191868 ZQARRYQMBXJTEA-AUUYWEPGSA-N 423.774 3.659 30 1 HHEF N#Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F 1857644234 BELJRIAYBUZAEQ-AWEZNQCLSA-N 415.273 3.846 30 1 HHEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2/C=N\O)s1 28821895 LISPTOZVYPAEQL-FIEDDBFWSA-N 401.488 3.654 30 1 HHEF CCOC(=O)[C@H](C#N)c1c(Cl)cnn(C2c3ccccc3-c3ccccc32)c1=O 73258081 PPCLLTXQEJFELS-QGZVFWFLSA-N 405.841 3.685 30 1 HHEF CCOCCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100994345 VVIATLJGKYCUCO-ALZBDMESSA-N 417.546 3.950 30 1 HHEF CN(CCCCCCC(=O)NO)C(=O)c1ccc(N(C)c2ccccc2C#N)cc1 118363363 YKOSYBACVMQBIG-UHFFFAOYSA-N 408.502 3.854 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnn(CO)c2)cc1 587883329 GVYPGHTVGZDKHV-UHFFFAOYSA-N 414.292 3.517 30 1 HHEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4OCC[C@H]24)[C@]13C(=O)O 28086787 RRMMTQWCDYUJSO-HPPLDNNWSA-N 413.514 3.660 30 1 HHEF CC(=O)OC[C@@H](C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C 32286521 ZICYNZADARYFDP-STFLBKPXSA-N 404.459 3.946 30 1 HHEF biogenic CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N 84706976 KHTIODAPQBJHNM-GOSISDBHSA-N 412.433 3.932 30 1 HHEF Nc1cccc(CN2C(=O)CN(/N=C/c3ccc(-c4cccc(Cl)c4)o3)C2=O)c1 95573772 JFOQYUHTADEFKB-BHGWPJFGSA-N 408.845 3.981 30 1 HHEF COC1=C(OC)[C@@]23C(=CC1=O)C[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13 169313198 YAXSPAFKCPLUNJ-MWMJXLJPSA-N 400.471 3.566 30 1 HHEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cccc([N+](=O)[O-])c12 587646827 KXHYZHMUQNOPIV-KRWDZBQOSA-N 415.490 3.953 30 1 HHEF CCOC(=O)[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732734 MMBVSOZHIJCCGV-FKIZINRSSA-N 417.278 3.801 30 1 HHEF C=CC/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12 71294331 UACRBNZRULBVDY-UHFFFAOYSA-N 413.300 3.778 30 1 HHEF CCCC[C@@H](O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72181406 CWVVOKUANOVEFA-AUUYWEPGSA-N 416.470 3.613 30 1 HHEF C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CC(C)C)C2(C)C 299851837 KLCWVBXRYXOLBL-LNLIPGPWSA-N 418.574 3.830 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCCN2CCCC2)c(F)c1 587916301 IVOWENWTRNBPRK-UHFFFAOYSA-N 400.881 3.713 30 1 HHEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)c2cccnc2Cl)c2ccc(Cl)cc12 1857569309 GRSWHFQLFLARCC-WBVHZDCISA-N 417.248 3.794 30 1 HHEF O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCOCC2)cc1)NO 13528204 UYCGYJBWLFVKGB-MDZDMXLPSA-N 419.525 3.910 30 1 HHEF Cc1ccc(/C(=N/O)N2CCN(C3CCCC3)CC2)c(OCc2ccccc2F)n1 72183786 IBMAQIKVADNBEX-ROMGYVFFSA-N 412.509 3.804 30 1 HHEF COCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82158944 WLJUATBINLTMQZ-UHFFFAOYSA-N 409.534 3.828 30 1 HHEF CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(-n3c(C)ccc3C)cc2)cc1 103238084 ONMJSAFFGUOJPF-JJIBRWJFSA-N 424.526 3.755 30 1 HHEF O=C1C(Nc2ccc(I)cc2)=C(Cl)C(=O)c2ncccc21 103274599 RKJTYZLOFJGWLW-UHFFFAOYSA-N 410.598 3.628 30 1 HHEF CC(C)(C)OC(=O)[C@@H]1CC[C@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)C1 221231590 OSHWAHCVJQUXFL-IIDMSEBBSA-N 409.490 3.548 30 1 HHEF O=C1/C(=C/Nc2ccc([N+](=O)[O-])cc2)[C@@]2(NCCc3ccc(O)cc32)c2ccccc21 963343414 VRXXMXHDJPVCOH-IGSWSUAKSA-N 413.433 3.882 30 1 HHEF CC(C)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)N[C@H]3CCOC3=O)cc2)cc1 1857542289 YQCBHVFTPHDVGY-MXYHBCECSA-N 407.466 3.517 30 1 HHEF CCCCCCCCCCCC[C@H](O)CCCC[C@@H](O)CC(=O)OC(CO)CO 2356660358 LSQNPMISBIZMED-LEWJYISDSA-N 418.615 3.866 30 1 HHEF COCCC/N=C(\O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1 2908910 DJEMYQSQTAWKFX-UHFFFAOYSA-N 407.492 3.671 30 1 HHEF C[C@@H](Cc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1)NC(=O)c1cncs1 113238831 UPBFWDOMNZOXKK-INIZCTEOSA-N 418.522 3.625 30 1 HHEF Nc1oncc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883721 UPFVZDGUVRRRTK-UHFFFAOYSA-N 400.265 3.941 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC(=O)C2CC2)s1 587898120 CUOMBOAKNURKPF-UHFFFAOYSA-N 408.310 3.509 30 1 HHEF Cc1ccc([C@]2([C@H](F)C#N)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962637464 LZYXGTMUDFFUJR-ZSZQSSIHSA-N 408.351 3.598 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963014733 ABLJPUGHSLFEHL-PGRKHRFDSA-N 416.521 3.719 30 1 HHEF CC(C)OC1=C(Cl)[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C1=O 963184210 OMSWWOPUKLMCBO-JDNHERCYSA-N 424.202 3.611 30 1 HHEF Oc1nc2ccc(C3=NNC(=NCc4ccc(C(F)(F)F)cc4)SC3)cc2[nH]1 1857774567 VTSKDSWGAIIDJV-UHFFFAOYSA-N 405.405 3.884 30 1 HHEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)O[C@H]1C=O 2356436690 WRMUJEZRJJBMBM-NWNPLBDXSA-N 406.519 3.617 30 1 HHEF COC(=O)Cc1cc(O)c(CC=C(C)CCC=C(C)[C@@H](O)C(=O)C=C(C)C)cc1O 2356511431 BMWQZICHUPZIIN-XMMPIXPASA-N 416.514 3.925 30 1 HHEF CCCCCCCCC(=O)NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 34717655 VFIIXMUTKMMZAZ-SFHVURJKSA-N 406.548 3.826 30 1 HHEF C[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2CCF)cc1)C(F)(F)F 68267190 HRHAWLGWRWLWQL-KRWDZBQOSA-N 401.381 3.673 30 1 HHEF in-vitro O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1NS(=O)(=O)c1ccc(O)cc1 138008873 VURBVWSWJWXRLE-VZUCSPMQSA-N 411.435 3.500 30 1 HHEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1)O2 587391315 UYNFVMPBGNYYOO-JOCHJYFZSA-N 417.425 3.611 30 1 HHEF COc1ccc(CCCO)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878804 VAMHDKKNWHXPOC-UHFFFAOYSA-N 406.309 3.637 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N[C@@H]2CCCNC2)c1 587881797 BWYSTABHDAASMA-HXUWFJFHSA-N 416.352 3.868 30 1 HHEF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(C#N)cc1 82158970 IJEKBRCFGOECEW-UHFFFAOYSA-N 421.545 3.606 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95874826 VEJUUUNBDDGZGR-SDHOMARFSA-N 423.601 3.715 30 1 HHEF COc1cc(C(=O)O[C@@]2(C(C)C)CC[C@]3(C)C[C@@H]4O[C@]4(C)C[C@H](O)[C@H]32)ccc1O 238748512 XAGNLBOSMVQBRO-FVTFWHGRSA-N 404.503 3.681 30 1 HHEF CCOC(=O)[C@H]([C@@H]1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-] 587104242 FPKPQJPLMNLBJA-DMZKTXOQSA-N 416.433 3.760 30 1 HHEF COc1ccc(Cc2c(N)nn3c(N)c(C#N)c(-c4ccccc4Cl)nc23)cc1 957591871 HEKPHLGYEWWBNV-UHFFFAOYSA-N 404.861 3.685 30 1 HHEF C#CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC 1772581970 GMPXJPMQFKKXPY-UHFFFAOYSA-N 404.510 3.987 30 1 HHEF C=CCOC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1 12482613 JJDXCJSOTMWUCQ-MAUKXSAKSA-N 400.393 3.938 30 3 HHEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccncc2)CC1)c1ccccc1 22927310 DKJHBUQENBVVIL-RUZDIDTESA-N 406.574 3.976 30 1 HHEF C=C(C)C(=O)OCCOC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587108327 ZRHBMEFCYVGYFG-UHFFFAOYSA-N 401.418 3.651 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1OCCN 587880596 SRDCWUGNKKSIJK-UHFFFAOYSA-N 405.325 3.658 30 1 HHEF CC(=CC=C[C@H](C)C[C@]1(C)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)O)[C@@H]1O[C@@H](CC(=O)O)CC[C@H]1C 2356444380 TVGPUJOEKQVGKN-VHWBFGDASA-N 424.578 3.709 30 1 HHEF CC1=C[C@@H]2C(=C(C)CC[C@]3(CO)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@H]2[C@@H](C)O 2356504372 OGQJKDBMOPJLJD-XSFDUIFRSA-N 402.531 3.711 30 1 HHEF CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccc(Cl)cc1 95573305 RIDFZCNZFIWKBQ-SFHVURJKSA-N 423.778 3.517 30 1 HHEF C=C1c2ccoc2C[C@@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 95909956 FOYRDDNHAXUWDF-GGEZLSIDSA-N 416.514 3.906 30 1 HHEF biogenic,in-vitro CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc2c(c1)OCO2 169295370 MVBXHMPGMKYCAA-SMIHKQSGSA-N 407.466 3.814 30 3 HHEF N#Cc1c2n(c3c(N4CCN(CCc5cccc(Cl)c5)CC4)ncnc13)CCCC2 13559627 WCFYXILEXQFGSG-UHFFFAOYSA-N 420.948 3.657 30 1 HHEF CCCc1c(OCc2ccc(/C=C/C(O)=N/c3nn[nH]n3)cc2)ccc(C(C)=O)c1O 27902273 LSWVKTVAEDHPEO-FMIVXFBMSA-N 421.457 3.941 30 1 HHEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H]4OCC[C@H]24)[C@]13C(=O)O 195058781 RRMMTQWCDYUJSO-LWOGQTOGSA-N 413.514 3.660 30 1 HHEF CCC(=O)NCCCOc1c(Br)cc(CC#N)cc1Br 207632294 HTCOOEUGKHRJND-UHFFFAOYSA-N 404.102 3.573 30 1 HHEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccnc2OC)(c2ccccc2)CC1 253683885 DRSPPMKPAQAORZ-DQMBHMMVSA-N 423.513 3.613 30 1 HHEF Nc1cc(Cl)c(Cl)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890048 MKULYYAOMYARLH-UHFFFAOYSA-N 403.096 3.988 30 1 HHEF COC(=O)N1CC[C@H](Oc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)C1 1772624121 RPBLSYJOUIBMRD-ZWKOTPCHSA-N 420.473 3.553 30 1 HHEF C=C[C@@]1(C)c2[nH]c3cc4c(cc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)C=CC(C)(C)O4 1857584569 IKCFVCSBYDMRCO-MHPIHPPYSA-N 417.509 3.511 30 1 HHEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CCC(=O)C(=C)[C@H]1O 2356531325 VVEKPFBHCSXIOG-UADNSMAOSA-N 404.547 3.990 30 1 HHEF COc1cccc(C(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1 61920917 ASIDNSDTGUNFFZ-UHFFFAOYSA-N 400.482 3.694 30 3 HHEF C=CCN1C(=O)/C(=N\Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 104011750 IZADITXKNVZISO-QYQHSDTDSA-N 421.460 3.735 30 3 HHEF N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21 4238358 OJCRCVIYAFECMH-UHFFFAOYSA-N 417.856 4.000 30 1 HHEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2/C=N\O)s1 28821896 LISPTOZVYPAEQL-ISNLTARASA-N 401.488 3.654 30 1 HHEF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@](C)(CC)C(=O)C3=C3OC(=O)C=C1[C@@H]32 31897529 YDGLBQYSHITGMI-SHTTXUNGSA-N 414.498 3.865 30 1 HHEF CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1 66074304 PRZHKENLVLLMJL-YSURURNPSA-N 418.885 3.939 30 1 HHEF Cc1ccccc1S(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C#N 95897484 XAJKASCEZYCDRL-ZDXQCDESSA-N 418.518 3.703 30 1 HHEF Nc1nnc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587898062 BIDCJMXQYUPAEI-UHFFFAOYSA-N 417.321 3.805 30 1 HHEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC(=O)[C@H]1[C@]2(C)CCC[C@@]1(C)COC(C)=O 2356710645 MNUGEZRGCSJVEH-QCBQRGATSA-N 406.519 3.762 30 1 HHEF CCCC#Cc1ccc([C@H]2[C@H]3CN(Cc4cccnc4)CCCCN3[C@H]2CO)cc1 95875453 SROZJOHGSPQOCT-ZNZIZOMTSA-N 403.570 3.658 30 1 HHEF CC1(C)CC(O)=C/C(=N/CCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 103528929 PNQOCPYGTMWCOF-CLCOLTQESA-N 403.954 3.730 30 1 HHEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3c(C)noc3N)cc2)cc1 113413792 VCRZLWSETQGHJX-INIZCTEOSA-N 403.482 3.725 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cnc2n[nH]c(I)c2c1 587917164 CLNYXAJWNUVMEZ-UHFFFAOYSA-N 409.614 3.624 30 1 HHEF 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)[C@H](CO)N(C)C1=O 2356670893 GQYNYOOJEMDNNZ-CJAYBFIESA-N 413.558 3.968 30 1 HHEF N#Cc1c2n(c3c(N4CCN(CCc5ccccc5Cl)CC4)ncnc13)CCCC2 13559626 IUILVOUBORXDPO-UHFFFAOYSA-N 420.948 3.657 30 1 HHEF O=S(=O)(/N=C(\O)Nc1c2c(cc3c1CCC3)CCC2)c1cc([C@@H]2CO2)ccc1F 34011519 LEXAJVGXNOYXDE-SFHVURJKSA-N 416.474 3.589 30 1 HHEF Cc1cccc(-c2[nH]c(CNc3ccccc3C#N)nc2-c2ccc3ncnn3c2)n1 113383243 XXUZULSNABXNTM-UHFFFAOYSA-N 406.453 3.974 30 1 HHEF C=CCNc1nc(N)c([C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)s1 587413852 PZBBIUHRNATEIE-HSZRJFAPSA-N 420.538 4.431 30 1 HHEF CC(C)(C)OC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@H](O)CC#N 587622861 IKGJEHOQAIOBGX-CYBMUJFWSA-N 419.279 3.638 30 1 HHEF COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587877915 LFMHTMWNAKQTOB-UHFFFAOYSA-N 406.265 3.719 30 1 HHEF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NCc1ccccc1)CO2 27428016 IGOZMSDWWFDPPO-XPUPLBFISA-N 415.530 3.989 30 1 HHEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(N)=O)CC3)cc2C2=CCCCC2)n1 34642206 MNQDGSQOILXNDX-UHFFFAOYSA-N 418.501 3.749 30 1 HHEF CCN(CCCSC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 145123728 NWGRUDOZZVARNF-CMDGGOBGSA-N 404.580 3.725 30 1 HHEF COc1ccc(C(=O)O[C@H]2C=C(C)C(=O)C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1OC 238739846 CMIQPGGRXJWPOO-XWVZOOPGSA-N 416.514 3.952 30 1 HHEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(N)C(=O)c1ccccc12 587704196 ILLVFTQUONHILX-HOGDKLEQSA-N 421.697 3.971 30 1 HHEF CC(=O)c1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)OCCO2 587886465 QUUSBYYVCZUKPY-UHFFFAOYSA-N 418.276 3.678 30 1 HHEF Cn1c(S)nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587896768 PLTILKHLXPEFNA-UHFFFAOYSA-N 404.322 3.879 30 1 HHEF C[C@H](C#N)[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172463 CPIPLURUPYXOSU-BOCOKBRWSA-N 400.706 3.875 30 1 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@@H](O)C2)cc1Cl 38630054 KXKTUCJMNDTRSR-DCBSDEPNSA-N 419.861 3.880 30 1 HHEF OC[C@@H]1Nc2ccc(C#Cc3ccccc3)cc2[C@@H]2[C@H]1CCN2Cc1nccs1 95668676 WNJFORFFFSSMHA-APTRMMRNSA-N 401.535 3.893 30 1 HHEF NC(=S)NN=C1[C@@H]2CCC[C@@H]1[C@@H](c1ccc(F)cc1)N[C@@H]2c1ccc(F)cc1 169299430 GIYLLADJPNKWNR-NCXUSEDFSA-N 400.498 3.956 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)cc1C 587878355 YZDCECBMSDKOEL-UHFFFAOYSA-N 420.292 3.807 30 1 HHEF CCCCCC#C[C@@]1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2nn[nH]n2)C(=O)N1 1772597275 ZTGRVMGGBAIVTB-FQEVSTJZSA-N 417.435 3.824 30 1 HHEF N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1N 64526315 ORJNUESUERRPGW-UHFFFAOYSA-N 421.507 3.855 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1 95600481 KBMWNKSGFSREQB-DSNGMDLFSA-N 416.496 3.985 30 1 HHEF COc1cc(C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)ccc1O 95919328 LUXHNMNHDPKHBY-LIWUTXLXSA-N 404.503 3.681 30 1 HHEF biogenic,in-vitro C/C=C(/C)C(=O)[C@H]1[C@]2(CO2)[C@@H]2CC[C@H]3[C@@]4(C)[C@H](CC[C@]13C2)[C@](C)(C(=O)O)CC[C@H]4O 238730651 IESFNIDMDOGVEO-PEOPHXFESA-N 416.558 3.985 30 1 HHEF CN1CCN(c2ccc3nc(-c4cccc(CNc5ncccc5C#N)c4)[nH]c3c2)CC1 587230207 PVNXWKSSEIYEEY-UHFFFAOYSA-N 423.524 3.860 30 1 HHEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240528 VIRZXNZBVGKAMB-WIRVKHDMSA-N 421.501 3.861 30 1 HHEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587880052 CCIFDWDWGNASNX-UHFFFAOYSA-N 405.237 3.815 30 1 HHEF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@H]1CNCCc1c[nH]c2ccccc12 2356765813 QKDHNIHOHJXFFG-KDIXXLTNSA-N 408.542 3.827 30 1 HHEF C#C/C=C(\c1cc(F)cc(F)c1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 6278174 OPEDHSUGTKBAGV-ZWSORDCHSA-N 401.438 3.548 30 1 HHEF CCCCC#C[C@@H]1C=C[C@H](Oc2ccc(C(=O)OC)cc2)[C@@H](COC(=O)OCC)O1 13782961 SSNMLAQMLRWUHU-HLAWJBBLSA-N 416.470 3.911 30 1 HHEF Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 28821960 CKGRNUKOQHVJOB-RBBKRZOGSA-N 403.482 3.538 30 1 HHEF CN(C)CCN/C=C1\C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O 45495092 FJWSNSCMCWJRMI-MEIWRQEGSA-N 402.623 3.994 30 1 HHEF O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2Cl)C1 95598044 PSZLAWAZKWDWEL-IXBOPPFXSA-N 403.885 3.866 30 1 HHEF C/C=C(/C)C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(C)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C 238765870 RMWKIERFMJUYDV-PGWFLTNBSA-N 414.542 3.504 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1N1CCCC1=O 587893837 GMYIFQSZLSYUGJ-UHFFFAOYSA-N 419.283 3.970 30 1 HHEF CC(C)Nc1cc(-n2ccc3cc(C#N)ccc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772574127 HPVVUVJYKCRNCV-HXUWFJFHSA-N 423.492 3.556 30 1 HHEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 1857775160 BYSNWJTWRCUDRH-NRFANRHFSA-N 419.437 3.701 30 1 HHEF C=C1CCC=C(C)CC[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)[C@]1(C)C(=O)OC 2356788736 CJTCQMKZNHHWPG-PQNGQFLHSA-N 422.562 3.870 30 1 HHEF CCOC(=O)c1ccc(/C=C/C(=O)c2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 29489818 AEBHUXXCGZWAFI-LKQLOZHYSA-N 409.463 3.654 30 1 HHEF C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccnc2OC)(c2ccccc2)CC1 100013720 DRSPPMKPAQAORZ-OGAOHHHESA-N 423.513 3.613 30 1 HHEF CC1(C)OB(c2ccc3oc([C@@H]4NCCc5nc6ccccn6c54)cc3c2)OC1(C)C 962989419 PHJGZBNKKHQGDR-NRFANRHFSA-N 415.302 3.615 30 1 HHEF C=CCc1cc(CN2CCN(CCOC)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857760310 ZURPJJAYQRFAII-UHFFFAOYSA-N 422.569 3.986 30 1 HHEF C[C@H](CO)/N=C(\N)c1c(Nc2ccc(C(C)(C)c3ccccc3)cc2)s[nH]c1=O 34802768 CNFOJUNYPYUQSD-CQSZACIVSA-N 410.543 3.592 30 1 HHEF COc1cc(OC)cc(C(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)c1 40950309 HFVRWWTWYSBUQT-OAQYLSRUSA-N 423.517 3.653 30 1 HHEF Cc1ccc(NC(=O)C(=O)[C@@H]2C(=O)C3=C(CC2(C)C)N[C@@H]2C=CC=C[C@H]2S3)c(C)c1 105505361 HTTONUYUSXNQTO-QRQLOZEOSA-N 422.550 3.837 30 1 HHEF NC(=S)NN=C1[C@H]2CCC[C@@H]1[C@@H](c1cccc(F)c1)N[C@@H]2c1cccc(F)c1 169299199 DJGDPFHBMOQGPB-FCGDIQPGSA-N 400.498 3.956 30 1 HHEF O=CC(C=O)c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1[N+](=O)[O-] 587261980 KTRRLURSEVXJIY-UHFFFAOYSA-N 411.377 3.716 30 1 HHEF COC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587735738 XSYRSYCTUUNEFR-MPBGBICISA-N 417.278 3.801 30 1 HHEF CCOc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877268 BKKIBILHAJPWJD-UHFFFAOYSA-N 403.265 3.680 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])cc1C(=O)O 587877543 PBALGNXPWHHBSV-UHFFFAOYSA-N 421.236 3.619 30 1 HHEF CCCNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587887433 NEZHFDWKKLFXHS-UHFFFAOYSA-N 421.284 3.829 30 1 HHEF COCCCNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890170 SYMLFOXLJQMAKK-UHFFFAOYSA-N 406.313 3.547 30 1 HHEF CN1CCc2cnn(C)c2[C@]1(c1ccc(C#N)cc1)c1ccccc1Br 963955731 SHLDBFIXFRLKKG-NRFANRHFSA-N 407.315 3.834 30 1 HHEF N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1 1857569613 DMCFTKWJTBOJFX-UHFFFAOYSA-N 423.288 3.606 30 1 HHEF CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](O)CCC(=O)OC 2356489191 NIPHHOYHUCGJAB-XXBNENTESA-N 404.503 3.751 30 1 HHEF C=C(C)[C@@H](O)Cc1cc(C=CC(=O)c2cc(C[C@H](O)C(=C)C)c(O)cc2O)ccc1O 2356694757 GWJIZVWOYOQPRR-GOTSBHOMSA-N 424.493 3.659 30 1 HHEF C=C1C[C@H](O)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/[C@H](O)[C@H]1OC(=O)C=C1C 40975652 TWNFADMNOYVISL-MONHHEJASA-N 418.574 3.688 30 1 HHEF N#Cc1ccc(Oc2cc(Cl)ccc2Cl)c(OCCn2ccc(=O)[nH]c2=O)c1 73157926 WNWQNABXCODFKF-UHFFFAOYSA-N 418.236 3.586 30 1 HHEF N#C[C@@H]1[C@H](c2ccccc2-c2ccc(F)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95667113 AIULFUOHNRRCAM-CUYJMHBOSA-N 400.453 3.914 30 1 HHEF O=C(C[C@@H](CC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO 103232236 SPSYWNVTJGLFFL-CYBMUJFWSA-N 413.276 3.861 30 1 HHEF COCCn1cc(Nc2nccc(-c3ccc(OCC4CCC4)c(C#N)c3)n2)cn1 146501777 QVZNMWNIVGLWCE-UHFFFAOYSA-N 404.474 3.781 30 1 HHEF COc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1 148694840 DFGOJQUEWDGMKI-UHFFFAOYSA-N 406.877 3.580 30 1 HHEF CC(C)OC1=C(OC(C)C)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587793873 OBNALZMSDJHNOQ-NSPYISDASA-N 412.299 3.962 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC[C@H]2CCCO2)nc1 587887260 IGKJHEFWECRKTO-GOSISDBHSA-N 418.324 3.690 30 1 HHEF N#CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894321 FVMLSVVOEMWLAS-UHFFFAOYSA-N 403.240 3.939 30 1 HHEF COc1ccc([C@@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(C)cc2)cc1OC 1857578340 UEYKIMAUABMSKZ-FQEVSTJZSA-N 415.511 3.663 30 1 HHEF Oc1nc2ccc(C3=NNC(=NCc4ccccc4C(F)(F)F)SC3)cc2[nH]1 1857764760 SNEPYDKNXNZOAZ-UHFFFAOYSA-N 405.405 3.884 30 1 HHEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CC3)c(C#N)c2c1 587620632 FRVMDPGQPIUIIG-UHFFFAOYSA-N 412.427 3.635 30 1 HHEF CCOCCOc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879998 ARSOFLWRGQASBX-UHFFFAOYSA-N 407.297 3.514 30 1 HHEF CC(=O)NC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883367 ILXAQCWEWAFEQS-UHFFFAOYSA-N 415.320 3.829 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]cc(C(=O)O)c12 587888725 MSBBEPQXJBNUEB-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF N#Cc1ccc(N2C(=O)[C@H]3Cc4cc([N+](=O)[O-])ccc4N3C2=S)cc1C(F)(F)F 1772657312 IJLHRLTVSYBFJA-OAHLLOKOSA-N 418.356 3.548 30 1 HHEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@@H](CC#N)C2)[C@]13C(=O)O 28017036 SZEYTHIFZKWMKT-CDXBABSNSA-N 410.514 3.970 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc3cccnc23)CC1 72181182 TYSSNSCMSGQCPH-QLYXXIJNSA-N 420.469 3.751 30 1 HHEF C[C@H](/C(O)=N/[C@@H]1CCCc2ccccc21)N1Cc2ccc(-c3ccnn3C)nc2C1=O 82084028 YZYYFESNMUALQE-DNVCBOLYSA-N 415.497 3.861 30 1 HHEF N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccc(O)cc5)cc4c32)cc1 210251726 OFZVYEGTPNVALW-UHFFFAOYSA-N 409.401 3.864 30 1 HHEF CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)C1 587651313 QINASBDTXLUUCU-ZDUSSCGKSA-N 403.504 3.558 30 1 HHEF COC(=O)c1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587896404 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CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)N[C@H]3CCOC3=O)cc2)cc1 1857550200 ZLHUSLXBUKEQIO-VGZTZGLTSA-N 421.493 3.691 30 1 HHEF N#CC(/C(O)=N/c1ccccc1)=c1/s/c(=C\c2ccccc2)c(=O)n1-c1ccccc1 28726354 MOTJSQJREWACSM-RKXACLNXSA-N 423.497 3.690 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Cc1ccccc1 95567670 LMVNCCORLZQXNS-GIFXNVAJSA-N 400.453 3.914 30 1 HHEF COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Nc1ccc(Br)cc1)C2=O 103119358 FQMWOQMKNWIRSY-UHFFFAOYSA-N 415.243 3.623 30 1 HHEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@]1(CCCN(Cc3ccccc3)CC1)O2)NO 116485954 MGHXGGYDVNMUSE-PVOYRIJTSA-N 406.482 3.595 30 1 HHEF N#Cc1ccnc(Nc2cc(C3(C#N)CCOCC3)cc(N3CCC(F)(F)C3)n2)c1 207255481 XWCUFVJABJEBOS-UHFFFAOYSA-N 410.428 3.509 30 1 HHEF CC=C(C)C(=O)Oc1cc(COC(=O)C(C)C)ccc1[C@]1(COC(=O)C(C)C)CO1 2356492925 FQLYKJBUGWXEDH-QHCPKHFHSA-N 418.486 3.682 30 1 HHEF COc1ccccc1C(=O)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1 61920918 QWIUUIXDQZTQHZ-UHFFFAOYSA-N 400.482 3.694 30 3 HHEF COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2ccccc2OC(C)C)CC1 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C=CCN1C(=O)C[C@H]2C(=C(N)Oc3cc(OCc4ccc(Cl)cc4)ccc32)C1=O 1857753747 OOHPFIRHGRPADN-QGZVFWFLSA-N 410.857 3.510 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](OCc1ccc(OC)c(OC)c1)[C@H]2C 2356743484 GDCRMHZQKAQBBE-WLMSZQSKSA-N 418.486 3.621 30 1 HHEF Cc1ccc([C@H]2C/C(=N\N3C(=O)CNC3=S)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1 45339681 STIVZCIXOVBRAW-HRSAFBGKSA-N 406.555 3.788 30 1 HHEF CC(C)N1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 95578698 KLOBYTIYOMGQRT-FQEVSTJZSA-N 417.387 3.642 30 1 HHEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 95668199 KMTCVIQCKHHAAO-ZRBLBEILSA-N 408.523 3.685 30 1 HHEF O=C(C[C@@H](CCO)c1ccc(Cl)cc1Cl)NOC(=O)NCc1ccccc1 103232273 KBNVFBHIKMWLBG-CQSZACIVSA-N 411.285 3.807 30 1 HHEF 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@@]4(C)O[C@@H]4[C@@H]12)C3(C)C 169308533 JWKHZEAVVLNPDQ-KKXQKFAKSA-N 418.530 3.615 30 1 HHEF COC(=O)Cc1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874653 FDLADHVPJIXFLJ-UHFFFAOYSA-N 404.293 3.614 30 1 HHEF 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C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1 587760851 MFZGOEGIAWMNBY-AGMRTUQYSA-N 424.314 3.708 30 1 HHEF COc1ccc2c(c1)/C(=N/N=C1/C=C(O)c3ccccc31)c1nc3ccccc3c(=O)n1-2 1772648489 YZVPTIMOLRIBRV-OAEQIVEJSA-N 420.428 3.862 30 1 HHEF CC=C[C@H](O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C 2356563255 UVBQBSNVVCZFQB-GMYIYCJASA-N 400.559 3.713 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC)c1CN=O 587880001 AXCKQVZLQLVIQY-UHFFFAOYSA-N 421.280 3.987 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 587883462 LWXJYXWSCCAKLI-ZWKOTPCHSA-N 402.277 3.892 30 1 HHEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2O)cc1 1857557383 BCRVFVIUKHLEMO-FMIVXFBMSA-N 409.401 3.832 30 1 HHEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2O)cc1 1857563514 JYGVWEPADXQWHO-OUKQBFOZSA-N 409.401 3.832 30 1 HHEF CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c(cn1)[nH]c1ccccc12 1857765157 OPAPXJHXQVUFKI-UHFFFAOYSA-N 402.454 3.888 30 1 HHEF CCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 96939278 JWTNQBGUKZAXNL-PKNBQFBNSA-N 424.636 3.726 30 1 HHEF C=C(C)[C@H]1C[C@@H]2C(C)=C(OC(C)=O)[C@@H]1n1c(=O)c3cc4ccccc4cc3c(=O)n12 105493187 UJLCVYUXORRAHT-DUXKGJEZSA-N 402.450 3.845 30 1 HHEF CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2-c2cccc(Br)c21 169325143 UPEKFYYNORTKPU-PVFQWDOOSA-N 403.320 3.948 30 1 HHEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C2=NO[C@H]4OCC[C@@H]24)[C@]13C(=O)O 253638490 RRMMTQWCDYUJSO-TXKOHWLZSA-N 413.514 3.660 30 1 HHEF COC(=O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894494 MGNBJTMJTZRERE-UHFFFAOYSA-N 422.283 3.949 30 1 HHEF Nc1cc(-c2cc(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)[nH]n1 587895316 FJPGWPFIPJHABF-UHFFFAOYSA-N 417.271 3.815 30 1 HHEF N#Cc1ccc(Nc2nc(C(=O)c3ccc(C#N)cc3)ncc2Br)cc1 1772641617 ZEBRJOVRBSJNRA-UHFFFAOYSA-N 404.227 3.957 30 1 HHEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(C#N)cc3)C2=O)cc(OC)c1OC 1857629488 DTLRVAACXLTODQ-LQGKIZFRSA-N 404.466 3.566 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@@H]2c1cc(OC)c(OC)c(OC)c1 2356422045 CSKJIGAKZXQTFO-SOFJTVEPSA-N 418.486 3.623 30 1 HHEF N#Cc1cc(Br)c2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc2c1 587035407 UAGHPGPOVBPESR-UHFFFAOYSA-N 401.289 3.677 30 1 HHEF C#CCOc1c(Cl)cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1Cl 963505971 DGCYPSQLBBETHQ-MAUKXSAKSA-N 406.265 3.708 30 1 HHEF CN1CCC(N(C)c2nc(N(C)CCC#N)c3sc(C(C)(C)C)cc3n2)CC1 1911581235 NESPXHYCEOKIGQ-UHFFFAOYSA-N 400.596 3.869 30 1 HHEF Cc1ccc(CN/C(=N\O)c2cccnc2Oc2cccc(N3CCOCC3)c2)o1 72182384 VOPFOEULXRPAFZ-UHFFFAOYSA-N 408.458 3.538 30 1 HHEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587805090 GLHQESYUIAJISN-MJAJYPSFSA-N 424.310 3.662 30 1 HHEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587809015 PRRQQPQVCVZUEU-GAVQZSGMSA-N 424.310 3.662 30 1 HHEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)OC 587881060 LANDUNWOCZPJPX-UHFFFAOYSA-N 420.292 3.889 30 1 HHEF COc1cc([C@@H](NCc2ccccn2)C2=C(O)C(=O)c3ccccc3C2=O)ccc1O 1772590943 YTGVYPPGLPPTCV-OAQYLSRUSA-N 416.433 3.518 30 1 HHEF COc1nc(=N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3nc2O)[nH]cc1C#N 1857582188 PVBTVTWQUGLJJL-NSHDSACASA-N 413.865 3.646 30 1 HHEF O=C(CCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO 1911575705 GQWOSUWMYJKRHD-UHFFFAOYSA-N 415.921 3.759 30 1 HHEF C=C1[C@@H]2[C@H](C[C@H]1OC(C)=O)C(COC(=O)CC(C)C)=CO[C@@H]2OC(=O)CC(C)C 2356406112 NCTAMOJSOIBQHX-MCEIDBOGSA-N 408.491 3.529 30 1 HHEF COc1cccc(C(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)c1C#N 1856408 KWJXPYVOXUDWRS-UHFFFAOYSA-N 423.446 3.862 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 253995159 YDIQJONNFLVNGD-YVZWQRGMSA-N 412.526 3.849 30 1 HHEF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 587042506 KSXXXHGBJXYJNJ-HNNXBMFYSA-N 413.890 3.769 30 1 HHEF COc1ccc(NC(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879757 HVXLJGDNNAFBRJ-UHFFFAOYSA-N 405.281 3.671 30 1 HHEF CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O 29038517 KZAYYAIBZWKHEY-UAOJZALGSA-N 419.518 3.861 30 1 HHEF Cc1nc(C(=O)NC2CCN([C@H](c3ccc(C#N)cc3)c3cccnc3)CC2)cs1 72101467 SNHQBKBOQQNXSL-JOCHJYFZSA-N 417.538 3.702 30 1 HHEF CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(C)c1 96272708 DZIAGOHVRJMYIZ-UHFFFAOYSA-N 401.488 3.837 30 1 HHEF O=C(/C=C/c1ccc2c(c1)C(=O)C[C@@]1(CCCN(Cc3ccc(F)cc3)CC1)O2)NO 116483336 NSKOEQCBWJVGDN-LUAJHVPRSA-N 424.472 3.734 30 1 HHEF COc1ccc2c(c1)[C@@](CN)(c1ccc(C#N)cc1)N(Cc1ccc(F)cc1)CC2 963302402 NOHZAMOYKVOJDL-RUZDIDTESA-N 401.485 3.967 30 1 HHEF COc1cc2c(cc1OC)CN(Cc1cc(Br)cc(/C=N/O)c1O)CC2 1772584681 CNWSUNFKHFFSID-ZVBGSRNCSA-N 421.291 3.538 30 1 HHEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@]2(COC(C)=O)C(=O)O[C@H]([C@@H]21)[C@@H]3OC(C)=O 2356740398 FLYJBVJNSUAQLC-SCLSIXTCSA-N 416.514 3.576 30 1 HHEF CC(=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@@H]4C(CO)=CC[C@@H]23)O1)CO 2356809363 AQGWDSZHWQWPPZ-GSTJTDTKSA-N 400.559 3.979 30 1 HHEF Cn1cccc1[C@@H](C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729188 DPOQUZXQGFJOFN-RUZDIDTESA-N 412.537 3.956 30 1 HHEF CSc1c(C#N)c(N)nc2c(/N=N\c3ccc(Br)cc3)c(N)nn12 17257343 ZZECBWFDLDJKKZ-MRCUWXFGSA-N 403.269 3.665 30 1 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C[C@H]2C)cc1C(=O)O 101070927 YFBKGMKQYXKEBB-GFCCVEGCSA-N 412.438 3.939 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@@H]2[C@@H]3C[C@H](C(C)C)[C@@H](C=C3C)[C@H]2C1=O 195226961 ZARVYXMBTFXRGQ-VOXYVIOHSA-N 401.576 3.742 30 1 HHEF Cc1c(O)ccc2c1[C@@]([C@H](C#N)c1ccc(F)cc1)(C(F)(F)F)N[C@H](C(=O)O)C2 963525478 MWEICLAIJSIJNM-VCBZYWHSSA-N 408.351 3.504 30 1 HHEF N#Cc1ccc(N2C(=O)[C@H]3Cc4ccc([N+](=O)[O-])cc4N3C2=S)cc1C(F)(F)F 1772609085 KISROQSLKQLXMQ-OAHLLOKOSA-N 418.356 3.548 30 1 HHEF C[C@@H]1CCCC=CC=CC(=O)C[C@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O1 2356721063 SFYNFGJVYUKJLQ-FUPPJEDESA-N 400.515 3.900 30 1 HHEF C#C/C=C(\c1ccc(SC)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 6278119 PKVMLEDRQCPCAJ-NGYBGAFCSA-N 411.552 3.992 30 1 HHEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O 101675751 QJKHPAWTYHMKAA-GRSHGNNSSA-N 413.376 3.516 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)nnc1-c1ccccc1 587880543 QILBPMSFUNRQSE-UHFFFAOYSA-N 412.276 3.866 30 1 HHEF C#CCOc1ccc(OC)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962716733 XJWNNICWMFNQCZ-MJGOQNOKSA-N 423.362 3.553 30 1 HHEF CCN(CC)CC(=O)Nc1ccc(/N=C2\SCC(=O)N2Cc2cccs2)cc1 1772621919 FKAYTNQENYJROG-XDOYNYLZSA-N 416.572 3.792 30 1 HHEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](/C=N/OCCCCN)CC[C@]12O 27215594 WUBIBGYWUZUNNR-AOVIQZMHSA-N 406.611 3.862 30 1 HHEF C#CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 39258074 MEFJFXHHHNDHEN-UHFFFAOYSA-N 422.710 3.703 30 1 HHEF in-vivo CCNCc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OC)c1O 85597123 JVUBMKMDKYUPJC-SOFGYWHQSA-N 413.514 3.915 30 1 HHEF biogenic,in-vitro N#C[C@@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95897524 KVLHDRLTOSZCLN-WXFUMESZSA-N 402.469 3.595 30 1 HHEF CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccccc2Cl)nn1C 103207851 NTEKSBBQLGDKLL-HIXSDJFHSA-N 413.861 3.843 30 1 HHEF N#CC[C@@]1(c2cccc3c2OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573559 ZQAICHBKOFHOKE-RDPSFJRHSA-N 415.401 3.934 30 1 HHEF Cc1c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C#N)c2n1CCC2 962723569 ZREFBYOCOVCMBK-JXFKEZNVSA-N 421.394 3.635 30 1 HHEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c(F)cc(C#N)cc1F 963151528 SZKHTFDKLXIQIV-UKRRQHHQSA-N 421.425 3.629 30 1 HHEF C=C1[C@H]2[C@H]3C[C@H](C)C(=O)CC[C@@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O 2356393025 XEUHVQZKTDCLIM-YFPSYCMESA-N 420.546 3.861 30 1 HHEF CC=C[C@@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O 2356764923 YSNMRNCOAQSEMA-FYSMJZIKSA-N 402.402 3.773 30 1 HHEF O=S1OC[C@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 17784258 RDYMFSUJUZBWLH-SVWSLYAFSA-N 406.929 3.690 30 1 HHEF CC1=C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23OC(=O)C(=C2C=CC(=C[C@H](O)CC=C1)CO2)C3=O 255269367 SWMOMSBFRQXQAA-UGBRUMQISA-N 408.494 3.878 30 1 HHEF Cc1cc(C#Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1[N+](=O)[O-] 587261597 DDZQZUKUGBBJNQ-UHFFFAOYSA-N 401.176 3.850 30 1 HHEF CCOc1cc(N)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877888 KKPZYBRJHDPSHD-UHFFFAOYSA-N 422.268 3.593 30 1 HHEF C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=C[C@@]4(c5c(F)cccc5C[C@@H]5CCCN54)[C@@]3(C)[C@@H](O)[C@H]12 963093416 BOTHSQCYGRFJHF-KZISQBSHSA-N 423.528 3.732 30 1 HHEF CC(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1 1857767257 IQBMSWJWIFELHH-UHFFFAOYSA-N 415.497 3.732 30 1 HHEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)CCC[C@@]21C 2356580593 TYTMJLSDJDDKJV-RHFOWJOBSA-N 420.590 3.743 30 1 HHEF N#Cc1ccc(Cl)c(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1 73156474 FRBULNVKJINEDX-UHFFFAOYSA-N 418.236 3.586 30 1 HHEF C/C=C/C[C@@]1(C)OC(c2c(C)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)=CC1=O 207188193 MGOOMSSDOYTKON-MCCBOCGNSA-N 404.418 3.847 30 1 HHEF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586937688 MKYHYSNKUVBTLN-SFHVURJKSA-N 413.890 3.635 30 1 HHEF Cc1c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C#N)c2n1CCC2 962723571 ZREFBYOCOVCMBK-OXQOHEQNSA-N 421.394 3.635 30 1 HHEF O=C1Nc2ccccc2C1=NNc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 1857650190 FMSFDQOAINSAON-UHFFFAOYSA-N 415.840 3.807 30 1 HHEF COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3ccccc3O)c2C#N)cc1 40845328 LTJMEHQRWTXYGT-UHFFFAOYSA-N 402.435 3.718 30 1 HHEF COc1cc(OC)c(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 84688262 OCLJCRLFUUDQPH-FPLPWBNLSA-N 403.431 3.547 30 1 HHEF CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O 103231938 WTORYWFUNOGSLQ-DFMNHKQFSA-N 422.525 3.959 30 1 HHEF Cc1ccc(NC(=O)C(=O)[C@@H]2C(=O)C3=C(CC2(C)C)N[C@H]2C=CC=C[C@H]2S3)c(C)c1 105505360 HTTONUYUSXNQTO-UHOSZYNNSA-N 422.550 3.837 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C2CCCC2)c1C(=O)O 587881580 RNPOXYORDBWWTP-UHFFFAOYSA-N 420.296 3.714 30 1 HHEF CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccccc3)S2)S[C@@]1(C)c1ccccc1 1857651812 QQHGWTKGVPSASI-YULVEUEDSA-N 422.535 3.986 30 1 HHEF CCCCN1CCN(CCON=C(c2ccccc2)c2ccccc2)C[C@@H](C(=O)O)C1 299870728 WWENZZRZXVRWKQ-QHCPKHFHSA-N 423.557 3.574 30 1 HHEF N#Cc1cc2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2cc1C#N 586999844 JDZRZRBVZWMMBH-UHFFFAOYSA-N 407.183 3.548 30 1 HHEF CC[C@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O 587886204 KWGNMCKFCUVFIR-IBGZPJMESA-N 420.292 3.946 30 1 HHEF O=C(O)CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886247 MQYXSWSYTAPOGE-UHFFFAOYSA-N 420.292 3.947 30 1 HHEF C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 1772655796 IVAMXDIDNRHTRD-ZDUSSCGKSA-N 421.840 3.938 30 1 HHEF C=CC[C@H]1C[C@]2(OC)C(=C(OC)C1=O)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 1857754367 OZQZNUBIQFLRCD-FLOQHRSSSA-N 402.443 3.540 30 1 HHEF CC=C(C)C(=O)[C@@H]1[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CC[C@H](O)[C@]4(C)[C@H]2CC[C@@H](C3)[C@]12CO2 2356498070 IESFNIDMDOGVEO-DBSZIRBNSA-N 416.558 3.985 30 1 HHEF CCCCCCCCCCC[C@@H](O)CCCCC[C@H](O)CC(=O)OC(CO)CO 2356508094 QMMAFRZMTXPSSU-RTWAWAEBSA-N 418.615 3.866 30 1 HHEF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCC#N)cc1 4043466 AMWJFYIKQPLKOB-ICSRJNTNSA-N 414.868 3.667 30 1 HHEF C=CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(OC)c(Br)c1 103539331 APXCFJLYWCYTMX-VZHUHSAUSA-N 405.252 3.717 30 1 HHEF CCn1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587895547 HNUSJKAIOBGECL-UHFFFAOYSA-N 405.260 3.608 30 1 HHEF 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)C(C)=CC 2356549888 ICWOSXWEMHFBGY-MYZFQUTGSA-N 418.530 3.988 30 1 HHEF CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)C1=O 53294375 KTIDYOCMXQLLFW-UHFFFAOYSA-N 418.501 3.572 30 1 HHEF O=C(O)[C@H]1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccc(Cl)cc2)C1 95595736 BIQSIIGSYMTDTN-WJNWYLSZSA-N 403.885 3.866 30 1 HHEF CCc1c(N[C@@H](C2=NO[C@@H](c3ccc(C#N)cc3)O2)[C@H](C)O)ccc(C#N)c1Cl 169700273 WKKOOWMSGNTRPO-DKIOLRDMSA-N 410.861 3.866 30 1 HHEF CCCc1c(O)ccc2c1O[C@@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)CC2=O 587470386 MFAPUZRMQZIITG-RCDICMHDSA-N 405.491 3.941 30 1 HHEF CCOC(=O)COc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878945 DGNUHPWOIPJAEK-UHFFFAOYSA-N 420.292 3.646 30 1 HHEF Cc1ccc([C@]2([C@H](F)C#N)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962637461 LZYXGTMUDFFUJR-IDHHARJASA-N 408.351 3.598 30 1 HHEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCCC3)cc2)nc1C 1857586045 PMFGPSBITLTPRQ-PCLIKHOPSA-N 414.579 3.580 30 1 HHEF CC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 4092959 MVBXHMPGMKYCAA-RBZQAINGSA-N 407.466 3.814 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C=C(C)C(=O)C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)cc1OC 13484596 CMIQPGGRXJWPOO-HTDNTCHWSA-N 416.514 3.952 30 1 HHEF biogenic CCCCN1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 205939420 BHXRYWXBRTUUAF-HFYIDVTOSA-N 419.569 3.732 30 1 HHEF N#Cc1cc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2cc1C(F)(F)F 587093244 YXNAHCLMMBDTJJ-UHFFFAOYSA-N 404.230 3.787 30 1 HHEF Cc1nn(Cc2ccccc2-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(C)c1[N+](=O)[O-] 587264672 JJXLHMVKNPHLOP-UHFFFAOYSA-N 407.821 3.920 30 1 HHEF COc1ccc2c(c1)[C@](C)(c1cc(B3OC(C)(C)C(C)(C)O3)ccn1)N(C(C)C)CC2 962094019 RBPRJCUGJKFGDL-RUZDIDTESA-N 422.378 3.919 30 1 HHEF C=C(C)CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 49112672 UBDOSSNOAHTFFO-IBGZPJMESA-N 400.431 3.512 30 1 HHEF O=C(/C=C/c1ccc(N2CCOCC2)cc1)/C=C/c1ccc(N2CCOCC2)cc1 66263709 ZAFNYDLXFMWKLQ-YDWXAUTNSA-N 404.510 3.656 30 1 HHEF O=[S@]1O[C@H](c2ccccc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 84710666 OLIQJKKFJSYEAY-KRXBEKAOSA-N 410.282 3.847 30 1 HHEF N#Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1C#N 587172092 ZHSADSADGIUNTP-UHFFFAOYSA-N 417.425 3.913 30 1 HHEF N#CC[C@]1(c2cccc3c2OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573557 ZQAICHBKOFHOKE-HYBUGGRVSA-N 415.401 3.934 30 1 HHEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3cccc(Cl)c3)cc2)[C@H]1CO 1772603804 SXCICFOQGGYJOH-VSKRKVRLSA-N 407.901 3.512 30 1 HHEF CN(C)[C@H](COc1cncc2nnc(-c3ccc(C#N)cc3)n12)c1ccc(F)c(F)c1 1857578756 MQNJSHHRLBVVLU-LJQANCHMSA-N 420.423 3.623 30 1 HHEF CC1=C(C(=O)OCc2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1857654898 QJZRZKGMEXVEOO-NRFANRHFSA-N 419.437 3.701 30 1 HHEF C[C@@H]1CCCC=CC=CC(=O)C[C@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1 2356721065 SFYNFGJVYUKJLQ-MQSCRBSSSA-N 400.515 3.900 30 1 HHEF COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCCC2)cc1 6494278 OZNJJYFJONWROQ-NTCAYCPXSA-N 415.493 3.952 30 1 HHEF CCOC(=O)c1c(NC(C)=O)sc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1C 7159247 LRYFTCOHSOVWDA-SRZZPIQSSA-N 403.460 3.726 30 1 HHEF CCCCCCCCn1cc(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 44417395 CVCBJWKIMSRTHH-NRFANRHFSA-N 418.492 3.639 30 1 HHEF Clc1ccc(/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1 84713450 ZTOYPQMSVFUXOZ-PCLIKHOPSA-N 424.936 3.863 30 1 HHEF N#Cc1c(-c2ccc(S(N)(=O)=O)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12 96907042 WOEAZVGLSOPFBY-UHFFFAOYSA-N 417.437 3.839 30 1 HHEF CC(C)C#C[C@@H](C(C)C)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 114711414 WPVYGMXCYKJHFS-PXCRPINLSA-N 421.541 3.947 30 1 HHEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](S(C)(=O)=O)CC1=CC(=O)CC[C@@]13C 473162458 BMMQQKJCVORDCC-RJKHXGPOSA-N 420.571 3.617 30 1 HHEF COc1cc(OC)c(OC)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878120 NVTPXNQMTRALSW-UHFFFAOYSA-N 408.281 3.730 30 1 HHEF C[C@H](O)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587887014 ZPOCGQXMVMRGOT-LBPRGKRZSA-N 402.281 3.633 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3ccc(OC)cc3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857648282 VCGDLHPPHXFKLT-NRTAZHGZSA-N 421.497 3.709 30 1 HHEF Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccc(Cl)cc3)oc(=O)c12 6523559 KAVMVYOXTABMCL-AEZGRPFRSA-N 402.859 3.828 30 1 HHEF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@@H]1OC1(C)C 13307392 QQKKFVXSQXUHPI-FMIFNLOCSA-N 409.526 3.913 30 1 HHEF endogenous,in-man N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccc6c(c5)OCO6)C[C@@H]3N4)cc2)cc1 100101307 VVORISMORAYYKS-BRTYFSMRSA-N 423.472 3.534 30 1 HHEF NCCCCNCCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O 101642641 MAYUAKOFKNAQGK-UHFFFAOYSA-N 401.510 3.564 30 1 HHEF CC(=O)C1=C(C)N(c2ccccc2)[C@@]2(O)C=CC(O)=C3C(=O)c4ccccc4C(=O)[C@@]312 102961958 WNJKIAOBXMSRGK-RPBOFIJWSA-N 413.429 3.506 30 1 HHEF NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)Cc2ccc(Cl)cc2)cc1 148647436 FHZADBSEPBDCSW-MDZDMXLPSA-N 418.824 3.639 30 1 HHEF CC=CC=CC(=O)OC1=C(c2ccc(O)cc2)C(=O)C(O)=C(c2ccc(O)cc2)C1=O 2356583204 NDLHNPWBQHGKFY-UHFFFAOYSA-N 418.401 3.606 30 1 HHEF O/N=C(/c1cccnc1OCc1cccc(F)c1)N1CCN(c2ccccc2)CC1 72185360 HYDILMQVENDHTQ-ROMGYVFFSA-N 406.461 3.758 30 1 HHEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C1 82158604 BVRJWXOHTOGVHD-MSOLQXFVSA-N 419.529 3.503 30 1 HHEF CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)cc1 98083884 RXWTZUMHYBZLRV-KEBDBYFISA-N 424.910 3.610 30 1 HHEF COc1ccc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)cn1 169323286 QWTRRUSNMUVLKQ-UHFFFAOYSA-N 410.433 3.627 30 1 HHEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2ccccc2C1 169700370 TWSDZWSGUIOPLA-SANMLTNESA-N 406.489 3.911 30 1 HHEF COC1=CC(=O)c2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600222 NBRYNBIKCPMAFN-QPPBQGQZSA-N 400.386 3.976 30 1 HHEF COc1ncc2scc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587899252 YOGVZNRDLXWALX-UHFFFAOYSA-N 406.294 3.717 30 1 HHEF CCCCCCCCCCC[C@@H](O)CC(=O)NC(=O)C=C1OC(=O)N2CCC[C@@H]12 2356596010 BKTRZTWFZZFTDL-MSOLQXFVSA-N 408.539 3.800 30 1 HHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1 20561815 ZQRSSZKSSSIKFV-YEZOGFKJSA-N 413.470 3.799 30 1 HHEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=N/NC(=S)Nc1ccc(Cl)cc1 40952461 NWRBQCZHGKPPCH-UHFFFAOYSA-N 414.796 3.881 30 1 HHEF CCCCC#C[C@H]1C=C[C@@H](Oc2ccc(C(=O)OC)cc2)[C@@H](COC(=O)OCC)O1 169300847 SSNMLAQMLRWUHU-CEWLAPEOSA-N 416.470 3.911 30 1 HHEF Cn1cc(-c2c(N)cccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587877511 NXOKLCOGWQVXAF-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF O=C(O)Cc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879447 DPCSNDFDFLLDOW-UHFFFAOYSA-N 410.684 3.984 30 1 HHEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@H]2[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 2356654222 XNWFPHBQHHJSBX-STKABIRYSA-N 424.493 3.808 30 1 HHEF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCC#N 4153306 KIAQWSDWAPWRKO-AZUAARDMSA-N 415.852 3.999 30 1 HHEF C[C@H](C(=O)NO)N1CCCN(c2ccc(OCc3cccc4ccccc34)cc2)C1=O 40880548 IIJNANCNNFGIQT-QGZVFWFLSA-N 419.481 3.945 30 1 HHEF CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCCN 43834833 RAFVUWAINIGZCR-YADHBBJMSA-N 424.674 3.861 30 1 HHEF N#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95897600 LMVNCCORLZQXNS-VDKIKQQVSA-N 400.453 3.914 30 1 HHEF COc1ccc2c(c1)CO[C@@H]([C@@H](O)CO)[C@@H]2/C=C/C#Cc1ccc(C(C)(C)C)cc1 169355548 PQDOZVQHUBAOLM-KHUVDGEOSA-N 406.522 3.936 30 1 HHEF CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cc(F)c(F)c(F)c2)c(C(=O)OC)c1 169725527 LHJBWMRWOOZIMQ-AWEZNQCLSA-N 404.344 3.615 30 1 HHEF Cc1nn(Cc2nc3cc(C#N)cc(Br)c3[nH]2)c(C)c1Br 586979118 QSOAOKLSIHLQFC-UHFFFAOYSA-N 409.085 3.821 30 1 HHEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240526 VIRZXNZBVGKAMB-HOSQHVHZSA-N 421.501 3.861 30 1 HHEF N#CN=[S@](=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1 1911582602 JJTXCTVPZBDASI-LJAQVGFWSA-N 405.483 3.580 30 1 HHEF COC(=O)Cc1cc(O)c(CC=C(C)CCC=C(C)[C@H](O)C(=O)C=C(C)C)cc1O 2356511430 BMWQZICHUPZIIN-DEOSSOPVSA-N 416.514 3.925 30 1 HHEF CC(C)[C@@H]1[C@H](O)C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2[C@@H]1OC(=O)C=Cc1ccccc1 2356609841 AHJXLLFPEKDJDF-KWKSJMEKSA-N 400.515 3.744 30 1 HHEF Cc1cc(C)n(-c2cc(N/N=C/c3cc(Br)ccc3O)nc(C)n2)n1 4595604 PBJUFDHSXJXULC-DJKKODMXSA-N 401.268 3.502 30 1 HHEF N#CCNC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1 66074516 KLLMAOKFQYIYBE-UHFFFAOYSA-N 416.481 3.531 30 1 HHEF Cc1ccc(N2CCc3ncnc(NCc4ccc5nccnc5c4)c3C2)c(C#N)c1 148440252 CTSWGKHAONRRHA-UHFFFAOYSA-N 407.481 3.775 30 1 HHEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587388220 YFAZLIXMRCMNMP-AREMUKBSSA-N 410.473 3.849 30 1 HHEF CC(=O)Nc1cc([N+](=O)[O-])ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878737 RMKVQNDBYRKERN-UHFFFAOYSA-N 420.252 3.570 30 1 HHEF C=CCCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)c1ccccc1Br 13661095 LZKCCFZHNCDWGM-HNNXBMFYSA-N 418.353 3.604 30 3 HHEF N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1 40915690 WRCIAIDMFLNHQO-UHFFFAOYSA-N 415.541 3.503 30 1 HHEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 103866052 LNZYJKPUCDMEIG-ZNCVUUBVSA-N 413.470 3.861 30 1 HHEF CO[C@H]1[C@H]2c3ccccc3[C@@](C#N)(Cc3ccc4c(c32)OCO4)N1C(=O)c1ccccc1 195524539 JYWSNCCKKCAJKK-HRNNMHKYSA-N 424.456 3.951 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]c(C(=O)O)cc12 587889011 PVRGTYZHMMNMKR-UHFFFAOYSA-N 401.249 3.883 30 1 HHEF COCOc1c(F)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893003 JPZZYCURPCADCJ-UHFFFAOYSA-N 414.235 3.965 30 1 HHEF N#CC[C@]1(c2cc(Cl)cc(Br)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962892890 FEGIAMDIAZTKGN-MAUKXSAKSA-N 423.669 3.998 30 1 HHEF CCC[C@H](C)C(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@@H]12 2356328378 UECRBQDJIASDQW-MRWAHZNJSA-N 422.433 3.684 30 1 HHEF C=C1CCC=C(C)CC[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)[C@@]1(C)C(=O)OC 2356788735 CJTCQMKZNHHWPG-LGVFNWMJSA-N 422.562 3.870 30 1 HHEF CCOCCOC(=O)/C(O)=N/c1nc(-c2cc(OCc3ccccc3)no2)cs1 27708258 UEYBJRVKPJHAJT-UHFFFAOYSA-N 417.443 3.545 30 1 HHEF Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\O)NC(C)(C)C 28710454 YPQZGWOLLABLMJ-UHFFFAOYSA-N 407.448 3.686 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)c(C)c1 587903961 WVDMCDHCXYMZPW-SFHVURJKSA-N 411.885 3.994 30 1 HHEF Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 13490341 DHZSRYYUAYXLLX-OXQOHEQNSA-N 419.481 3.617 30 1 HHEF COC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO 29135180 NUJFJWLOHBNAHZ-QRWLVFNGSA-N 424.280 3.800 30 1 HHEF N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(=O)C(F)(F)S3(=O)=O)c1 1857630773 SOCXGVFDAMUFPZ-UHFFFAOYSA-N 403.284 3.990 30 1 HHEF 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](O)CCCO)C1 2356354731 PJPMWSOGDJOBPG-NMVYLJLQSA-N 403.607 3.697 30 1 HHEF NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(Br)s1 64528021 BUJQKGXWSMKWFS-WJDWOHSUSA-N 419.167 3.859 30 1 HHEF CC(C)CCN([C@H](CC(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 73142180 OXLIYFANWBIKMH-HXUWFJFHSA-N 406.548 3.797 30 1 HHEF N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3)c1 95878295 DBWPCIJLLDLEBD-ZTCOLXNVSA-N 410.477 3.610 30 1 HHEF O=C1CCCC2=C1[C@H](c1ccc(F)c(-c3cccnc3)c1)C1=C(CCS1(=O)=O)N2 103302859 CSBCOSWOYVLXPB-FQEVSTJZSA-N 410.470 3.612 30 1 HHEF O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N\OCc1ccc(C(F)(F)F)cc1 138234778 ZCXFSGQWTAFNFC-DVMXHXSJSA-N 416.399 3.923 30 1 HHEF C#CCN(Cc1nc2cnncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193892 VEFIRNKWHBIDQU-UHFFFAOYSA-N 409.449 3.737 30 1 HHEF CCOc1cc(NC)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877787 GGXOEUWUNWAFFK-UHFFFAOYSA-N 406.313 3.726 30 1 HHEF CC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587881063 LGHAWBXMHGNGNX-UHFFFAOYSA-N 419.264 3.744 30 1 HHEF O=C(O)CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894182 ULDOKJFACUBKSS-UHFFFAOYSA-N 408.256 3.860 30 1 HHEF CN1CCc2c(Br)cccc2[C@]12C=CC(=O)c1nc(C(F)(F)F)[nH]c12 963280769 OVEODCKRPPUMCL-INIZCTEOSA-N 412.209 3.675 30 1 HHEF CCCCCCCOC(=O)O[C@@H]1[C@@H](OC(=O)OCCCCCCC)OC(=O)[C@@H]1O 44220869 HJPGGYMYXCTDTB-SOLBZPMBSA-N 418.483 3.846 30 1 HHEF COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2OC)CC1 72180530 MMXZTOZUYGIGDM-GFMRDNFCSA-N 413.474 3.520 30 1 HHEF C=C(C)CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 169723481 ZINFMMQWSAKOGY-PKOBYXMFSA-N 400.431 3.726 30 1 HHEF COC1CCC2(CC1)Cc1ccc(C#Cc3ccccc3)cc1[C@]21N=C(N)N(C)O1 201237932 JKPLSWCUGWTDRH-ZZVXHFGESA-N 401.510 3.562 30 1 HHEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(C[C@@H](O)C(=C)C)c(O)c(O)cc3oc12 299826599 DRMCPLVVURJZEK-GFCCVEGCSA-N 412.438 3.712 30 1 HHEF N#Cc1cccc2[nH]c(=O)c(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)cc12 34804226 BKQWQBLPYIQUFB-UHFFFAOYSA-N 411.509 3.719 30 1 HHEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(F)cc2)N[C@@H]1c1ccc(F)cc1 45299207 TZFKWRSPGMBYKF-BVVACXLPSA-N 414.481 3.952 30 1 HHEF 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)[C@@H](CO)N(C)C1=O 100659166 GQYNYOOJEMDNNZ-CFAJUULUSA-N 413.558 3.968 30 1 HHEF CC1=NN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C(=O)/C1=N/Nc1cccc(F)c1 103152539 ODFYFTJBUNRZKD-NLRVBDNBSA-N 424.823 3.696 30 1 HHEF O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(NS(=O)(=O)c2cccc(O)c2)c1 138091640 ABKRCGZFOVXKJF-VQHVLOKHSA-N 411.435 3.500 30 1 HHEF CN[C@@H](CC(C)C)[C@@H]1[C@H](C)C(C)=C[C@@H]2/C=C(\C)CCC(=O)[C@@H](O)CCC(=O)[C@]21C=O 238733690 LEEMIFWRBUAKCM-ZOKKFPQFSA-N 417.590 3.654 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C1/Nc2ccccc2NC1=O 587876950 QZXLHKKLKGNZFA-CNHKJKLMSA-N 400.265 3.604 30 1 HHEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncnc(O)c2c1 587888627 KWGJBWZPLAISQW-UHFFFAOYSA-N 400.265 3.661 30 1 HHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1\C=COC1=O 1857656738 BJNZEXOROQWKKE-LUBPEKPSSA-N 402.487 3.867 30 1 HHEF CCN(CC)CCN(Cc1ccccc1[N+](=O)[O-])C(=O)/C=C/c1ccc(C#N)cc1 1911583322 AWDPBIGNMMHYRD-BUHFOSPRSA-N 406.486 3.850 30 1 HHEF CCCCCCCC(=O)OC[C@H](O)Cn1cc(CN(CCCC)CCCC)nn1 73197199 GEYRSBFKKBOZOS-OAQYLSRUSA-N 410.603 3.945 30 1 HHEF CCN(CC)c1ncc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881526 ONLIZPOHOQTXQG-UHFFFAOYSA-N 405.329 3.527 30 1 HHEF C=CCN1C(=O)N[C@H](O)[C@H](C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)C1=O 618016707 CIGMVHRLYPUOIT-HSALFYBXSA-N 407.495 3.669 30 1 HHEF Cc1cc([C@@]2(CC#N)N[C@H](C(=O)O)Cc3cccc(F)c32)c(C)n1CC(F)(F)F 962906409 YDSJCDFROZSBLB-QFBILLFUSA-N 409.383 3.563 30 1 HHEF CC[N+]1=C(/C=C/c2ccc([N+](=O)[O-])cc2)N(C(C)C)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21 1857537736 FBBZLBLETRNUOJ-JBVUPVCNSA-N 418.473 3.579 30 1 HHEF CCCCCCCCCCCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857596452 GGIXEXJWZGHUSK-UHFFFAOYSA-O 422.419 3.729 30 1 HHEF CS(=O)(=O)c1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1 113826151 AFKVDWIIFZEFRI-UHFFFAOYSA-N 419.510 3.763 30 1 HHEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CO 587881258 RMQWECPLOUGRLM-UHFFFAOYSA-N 406.309 3.983 30 1 HHEF C=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3O2)O1 2356745267 NXHLFRSMOKTBBP-NWYALFIFSA-N 414.542 3.934 30 1 HHEF COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)cc1 4239170 UAIDNDFWTQHMOT-UHFFFAOYSA-N 405.439 3.630 30 1 HHEF aggregator C=CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@@H]2C1=O 13572104 RITVWLKAXUJITM-NDBXHCKUSA-N 415.557 3.987 30 1 HHEF CC1(C)Oc2ccc(C(F)(F)F)cc2[C@@H](/N=C(\NC#N)Nc2ccccc2)[C@@H]1O 13741487 JFDXNEKEQPFENA-SJORKVTESA-N 404.392 3.817 30 1 HHEF CCN(CC)[C@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccncc1 28951213 DGAQPFVWIZGGAT-XMMPIXPASA-N 404.514 3.737 30 1 HHEF CCCCCCCc1cnc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)s1 58487846 XGLXCRKCCOIOSM-PMACEKPBSA-N 401.576 3.662 30 1 HHEF CCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84728228 NZCDNIJVGINTPU-LJQANCHMSA-N 422.566 3.591 30 1 HHEF COc1ccc(C[C@H](OC(=O)/C=C/c2ccc3ccccc3c2)C(=O)NO)cc1OC 95588484 VWDBTASSQDIFAG-FQTAANOTSA-N 421.449 3.530 30 1 HHEF N#CC[C@H](N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1)C(F)(F)F 169225017 RHVQABKELWJCNG-GUYCJALGSA-N 415.423 3.741 30 1 HHEF CC[C@H](C)n1ncc(I)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587180677 JMRAVOGJSWPLJP-VIFPVBQESA-N 416.226 3.745 30 1 HHEF COc1cc2c3c(c1)O[C@](CC#N)([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587440406 ZJEXMKYFEZGQCP-LPXYKDPNSA-N 412.486 3.742 30 1 HHEF CC(=O)Nc1ccc(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878647 NWBZTTHEASDNFH-UHFFFAOYSA-N 400.265 3.534 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC(C)=O 587882997 QYVPJMQHOZRSHV-UHFFFAOYSA-N 405.281 3.671 30 1 HHEF Cc1ccc(C)n1-c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887685 YMPTVKHROVWIJV-UHFFFAOYSA-N 413.308 3.901 30 1 HHEF CC(C)(C)n1nnnc1[C@@H](c1ccc(C#N)cc1)N1CCc2c([nH]c3ccccc23)C1 1857650350 ZYENUCSRRMSTIS-JOCHJYFZSA-N 411.513 3.929 30 1 HHEF COc1cccc(C[C@@H]2CCCN2C[C@@H](O)COc2cccc(Cl)c2C#N)c1 6717364 OWPOXMVDRDAMQO-ZWKOTPCHSA-N 400.906 3.667 30 1 HHEF O=C(O)CCCNC(=S)N/N=C(\c1ccccc1)c1ccc(Br)cc1 40875119 IYSMRBXUCCUPHI-HEHNFIMWSA-N 420.332 3.530 30 1 HHEF CN(C[C@H](O)c1ccccc1)c1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 87612908 XDROTNZAWWKOTD-IBGZPJMESA-N 422.876 3.815 30 1 HHEF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1 95598920 DMVFOJPWTDQZAN-BFLUCZKCSA-N 412.489 3.784 30 1 HHEF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(C#N)cc1 261159252 QNTBLVBBAWXNME-FQEVSTJZSA-N 415.449 3.883 30 1 HHEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1/C=C/C(=O)O 587882452 AQCMRSPMMULKMF-RMKNXTFCSA-N 418.276 3.810 30 1 HHEF COc1c(O)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12 1857767532 NKLIBJZDQJQOBM-UHFFFAOYSA-N 415.449 3.587 30 1 HHEF CCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O 2356714583 CGOXFFKMBCLFFL-YPIYEQTHSA-N 405.535 3.703 30 1 HHEF N#Cc1ccc2cc(-c3cc4cc(CN5CCC(CN)CC5)ccc4[nH]3)c(=O)[nH]c2c1 34804230 QSHQJVLSSKRVKA-UHFFFAOYSA-N 411.509 3.719 30 1 HHEF C=CC/N=C1\SCCCCN1N1C(=O)[C@H]2[C@H]3C=C(C)[C@@H](C[C@H]3C(C)C)[C@H]2C1=O 169307746 ZARVYXMBTFXRGQ-XWUCFLKXSA-N 401.576 3.742 30 1 HHEF Cc1nnc(/C=N/N(C)C)n1-c1ccc(Cl)cc1[C@H](N)c1ccccc1Cl 169319838 BHHWUSQWAKYSHH-XLHYMUBZSA-N 403.317 3.826 30 1 HHEF Cc1cc(C#N)ccc1-c1ccnc2cc(S(=O)(=O)Nc3ncns3)ccc12 225106263 DRVDWJGZWJMYHZ-UHFFFAOYSA-N 407.480 3.734 30 1 HHEF CCC[C@@H](NC(=O)NCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1)C(=O)O 587905578 AHSQFCHFDFELQX-LJQANCHMSA-N 414.889 3.801 30 1 HHEF CCCCc1ccc(C#N)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27742432 JNUMCKKXPMYLHV-UHFFFAOYSA-N 410.481 3.958 30 1 HHEF CCCC[C@H](O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 72181405 CWVVOKUANOVEFA-IFXJQAMLSA-N 416.470 3.613 30 1 HHEF C=C(C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NCCc3ccccc3)[C@H]2C1 85549871 KKFBJRRYGPMCCX-XJBUMPMFSA-N 413.606 3.618 30 1 HHEF biogenic,in-vitro C=C1c2ccoc2C[C@@H]2[C@H]1CC[C@@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C 95909959 JOJBHDMLFDFDDO-OLQVWEMVSA-N 416.514 3.906 30 1 HHEF biogenic,in-vitro C=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C 138026689 JOJBHDMLFDFDDO-JLTPAFMDSA-N 416.514 3.906 30 1 HHEF CCCCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 169721748 ICKQLRJAGUFTLK-UHFFFAOYSA-N 406.548 3.978 30 1 HHEF CCOc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877350 GDAANHINEIXFTB-UHFFFAOYSA-N 406.265 3.621 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(=O)O)CCC2)nc1 587887548 RLVBIUGHAUFKMV-UHFFFAOYSA-N 417.292 3.605 30 1 HHEF COC(=O)c1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587891815 GKIKUDXZIQXERD-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF CCOC(=O)c1[nH]c(CC#Cc2cc(Cl)ccc2OC)c(C(=O)OCC)c1C 587901033 YDFZPVWBNRONRR-UHFFFAOYSA-N 403.862 3.933 30 1 HHEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(I)c1Cl 587917219 DWFGPLFITZDJBN-UHFFFAOYSA-N 419.049 3.984 30 1 HHEF CC[C@@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cc(C#N)cc21 1857583382 WCKMIQPSECSWTQ-HXUWFJFHSA-N 417.918 3.684 30 1 HHEF CC(C)CC(=O)OCc1ccc([C@@]2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 2356652337 XERRCUMMXNJCFB-HSZRJFAPSA-N 420.502 3.762 30 1 HHEF C=CC(C)(C)c1c(O)c(C[C@H](O)C(=C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12 15256048 WMHKGGITIQNIDV-AWEZNQCLSA-N 412.438 3.712 30 1 HHEF biogenic Cc1ncsc1C(=O)NC1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72101959 TYJJQFVQFCQFAM-NRFANRHFSA-N 417.538 3.702 30 1 HHEF Cc1cccc(NS(=O)(=O)c2ccc(/N=C/c3c(O)nc(O)c(C#N)c3C)cc2)c1 104694575 SLGRFDDTOFZTAQ-FSJBWODESA-N 422.466 3.533 30 1 HHEF CCOC(=O)c1nn(C(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c(OCC)c1C#N 587874807 HFWLMFVOFHGBIA-CYBMUJFWSA-N 419.865 3.708 30 1 HHEF O=C1C=C[C@]2(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c2cccc(O)c21 963191874 ZQARRYQMBXJTEA-LIRRHRJNSA-N 423.774 3.659 30 1 HHEF CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H](C1)[C@@]13CC[C@@H]([C@@H](N)[C@H]1C#CC2)C(C)(C)O3 2356359937 VVYKSURRNSOQLI-AMVLCTBJSA-N 422.613 3.921 30 1 HHEF C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21 12479077 QHBQUVFKWLYPIP-NRFANRHFSA-N 412.555 3.825 30 3 HHEF C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 28522231 ZFMVWAWSKLAVOE-YEHREXKJSA-N 414.505 3.739 30 1 HHEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1cccc(N)c1 98085349 VXGOBCRBHVONKD-CMDGGOBGSA-N 408.498 3.910 30 1 HHEF CCOC(=O)C(=O)CC(=O)C1=C(c2ccccc2OC)CC(c2cccs2)=CC1=O 102936470 YQEZFCQDIHTKMT-UHFFFAOYSA-N 424.474 3.658 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)cc1[N+](=O)[O-] 587877372 HBQIPELSIOMBQR-UHFFFAOYSA-N 421.236 3.619 30 1 HHEF O=Cc1ccc(C(F)(F)F)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891754 NHPXJTWDYZHLEG-UHFFFAOYSA-N 415.198 3.930 30 1 HHEF CC[C@H](C)[C@H](N)[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696099 KAIRSFXRWMXVBP-OQMTWSCMSA-N 416.337 3.574 30 1 HHEF N=C(N)c1ccc2[nH]c(C(=O)N(O)Cc3cccc(Oc4ccccc4)c3)nc2c1 14954138 JEEKJSJMJKETGC-UHFFFAOYSA-N 401.426 3.671 30 1 HHEF Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1 26488973 QOOAWHXXULEAFC-RTBURBONSA-N 403.569 3.586 30 1 HHEF N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)nc1 220603185 LWNNTRCKRGYSNZ-UHFFFAOYSA-N 411.870 3.833 30 1 HHEF CCO[C@@H]1C[C@H]2C(C)=C(OC)C(=O)[C@@H]3[C@@]4(C)C(=O)C(OC)=C[C@@H](C)[C@@H]4C[C@@H](O1)[C@]32C 238755749 LCFMXJBUAXMHOE-HLTMXJPWSA-N 418.530 3.655 30 1 HHEF N#Cc1nc(Cl)cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12 586958707 HRZCQFDZANKVBZ-XMMPIXPASA-N 423.723 3.986 30 1 HHEF C[C@H]1CN(C(=O)c2cc3ccccc3o2)CCN1C(=S)Nc1ccc(C#N)cc1 1857590968 NOTOMYJQPMSJOD-HNNXBMFYSA-N 404.495 3.848 30 1 HHEF N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccccn3)on2)c1 61895429 NKIKCTBOQVJOAE-IBGZPJMESA-N 401.426 3.561 30 3 HHEF CN(C)c1ccc(C[C@@H]2CCCN2C[C@@H](O)COc2cccc(Cl)c2C#N)cc1 28130540 BEMCLUBVPQXZIK-VQTJNVASSA-N 413.949 3.724 30 1 HHEF COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@H](C)C(=NNC(N)=S)[C@H]2C)cc1 71329596 IHTXSCJACLKALY-PUYQSQJYSA-N 413.543 3.978 30 1 HHEF N#Cc1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2c1 586955811 NFCVIWAFARSNQQ-UHFFFAOYSA-N 407.282 3.803 30 1 HHEF CS(=O)(=O)N1CCC([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)CC1 963199343 YAFFNGUFVZTKJZ-DHIUTWEWSA-N 409.555 3.522 30 1 HHEF Cn1c(C#N)c2c(c1C(=O)NCc1ncccc1OCC(F)(F)F)CCC(C)(C)C2 1857640910 ODBFLLSFZNXGTN-UHFFFAOYSA-N 420.435 3.678 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@]32CO2)O1 95586692 JSZISECBWYAATI-RSZNVJGZSA-N 408.450 3.746 30 1 HHEF CCCCCCCCCCCCC[C@@H](O)CCC[C@@H](O)CC(=O)OC(CO)CO 238744578 VYIOOFWPGOEUIJ-NHCUHLMSSA-N 418.615 3.866 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)ccc1F 473194836 SEYRYGMTFCGXLY-UHFFFAOYSA-N 405.357 3.964 30 1 HHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)C1=O 587039165 QPRHULAJCUASBP-AWEZNQCLSA-N 424.320 3.905 30 1 HHEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@]32[C@@H](OC)C[C@H]1C 653746684 LAISVTGBXQDEAU-LUBGZTNYSA-N 420.546 3.755 30 1 HHEF C=C[C@@]1(CC)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963064248 DUQHSWPEIFOIFM-IUKKYPGJSA-N 414.502 3.957 30 1 HHEF N#Cc1c[nH]c(=Nc2cccc(Br)c2)cc1NC[C@H]1CC[C@H](N)CC1 1857771392 COCZNQALEASEJS-SAZUREKKSA-N 400.324 3.811 30 1 HHEF Cc1ccc(NS(=O)(=O)c2ccc(C#N)cc2NC(=O)Nc2cccnc2)cc1 13745586 CCXXWMPLCHIIAY-UHFFFAOYSA-N 407.455 3.707 30 1 HHEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 20561812 ZQRSSZKSSSIKFV-LDYFCKCXSA-N 413.470 3.799 30 1 HHEF N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 95898031 HMXVJCCZZGCYFV-JBRSBNLGSA-N 400.453 3.914 30 1 HHEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(F)ccc(F)c1F 101714393 JJNCAQYXSMGENG-APSNUPSMSA-N 405.328 3.825 30 1 HHEF COc1ccc(/C=C2\CN(CC(=O)O)c3c(Cl)cccc3C2=O)c(OC)c1OC 103175982 FYZGHMAIRYCWPB-UKTHLTGXSA-N 417.845 3.537 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccc(C(=O)O)c2c1 587886852 RGXQLOPRDHDHAZ-UHFFFAOYSA-N 413.260 3.950 30 1 HHEF N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCOCC2)cc1 1857641760 AVXLUYABLPASRJ-NCELDCMTSA-N 417.296 4.000 30 1 HHEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC(=CCO)CO 2356563003 MUMIKPZQGINHTM-MBIDVBTESA-N 420.590 3.937 30 1 HHEF CCOC(=O)C(Cc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)=NO 254071297 SVLYNERYHMQETB-UHFFFAOYSA-N 421.453 3.570 30 3 HHEF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCC#N 4296697 BCXFFQVKVHWVFQ-AZUAARDMSA-N 415.852 3.999 30 1 HHEF NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(F)c(F)c(F)c1F 45386821 YXSWYTGNXLEEBE-BKUYFWCQSA-N 406.202 3.591 30 1 HHEF O=C1[C@H](/C=N/Cc2cccnc2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 102874392 RVVIJONOSPNIAP-BCFXSHNWSA-N 403.389 3.843 30 1 HHEF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12 253995154 YDIQJONNFLVNGD-XHJAOEFESA-N 412.526 3.849 30 1 HHEF CC1=C[C@@H]2C(=C(C)CC[C@]3(CO)C(=O)C=C(C(C)C)[C@@H]3CC1)OC(=O)[C@@H]2[C@H](C)O 2356504373 OGQJKDBMOPJLJD-ZOQSHWMQSA-N 402.531 3.711 30 1 HHEF C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)[C@@H](O)Oc2cc(OC)c(OC)cc2-4)O1 1733355 FQWPFJMIQXANSW-CMJOXMDJSA-N 408.406 3.740 30 1 HHEF biogenic CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2-c2cccc(Br)c21 169325145 UPEKFYYNORTKPU-NTBIESDESA-N 403.320 3.948 30 1 HHEF C[Si](C)(C)C#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 195226983 ZNBAOXGCKXDOAZ-UHFFFAOYSA-N 419.513 3.804 30 1 HHEF C=CC[C@@]12C=C(OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1 238773656 FQGBAYLOQQYXRZ-UTAGQHFDSA-N 416.470 3.748 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1C 587880125 DOCZPJYKEJNQFM-UHFFFAOYSA-N 407.253 3.929 30 1 HHEF C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](OCc1ccc(OC)c(OC)c1)[C@@H]2C 2356743482 GDCRMHZQKAQBBE-QMXMUAKLSA-N 418.486 3.621 30 1 HHEF CCCCCC=CC[C@@]1(O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(C)=O 2356839874 LZGBPMGTISIEHE-WMZHIEFXSA-N 404.503 3.751 30 1 HHEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)COCc1ccco1 7998354 OWDMIQXDKRXXDK-HBTCSRNFSA-N 415.534 3.794 30 1 HHEF CC1=C2[C@H]3OC(=O)[C@H](CN4CCc5[nH]c6ccccc6c5C4)[C@@H]3CC[C@@]2(C)C=CC1=O 82052962 MSBQMHNSXACOFP-VCVQTOKVSA-N 416.521 3.939 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1N1CCCC1=O 587893959 LWHBXZMJULTKDA-UHFFFAOYSA-N 419.283 3.970 30 1 HHEF COc1cc(C[C@@H]2CC#C[C@H]3C[C@@H](CC[C@@H]3C)[C@@H](O)C[C@H]2OC(C)=O)ccc1O 2356363845 NCASPTQJLARIGS-VUTIEQIFSA-N 400.515 3.702 30 1 HHEF C=C1[C@H](O)[C@H]2Cc3c(cc4oc5ccc(C)c(O)c5c(=O)c4c3CO)[C@@]2(C)C1(C)C 2356688402 YZWLMMAPQQGLAV-QOFFVNHYSA-N 406.478 3.839 30 1 HHEF COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2c[nH]c3ccccc23)cc1 40863812 LPKFQRWENWIWJE-LGJNPRDNSA-N 416.485 3.627 30 1 HHEF COc1cccc2c1C(=O)C1=C(C[C@H](Cn3cc(-c4ccccc4)nn3)O[C@H]1C)C2=O 103236804 RHGXPWJMJQUARQ-GOEBONIOSA-N 415.449 3.507 30 1 HHEF C/C(=N\CCCN(C)C)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 104695954 HFBRCPKFKGHHIM-SSDVNMTOSA-N 411.453 3.967 30 1 HHEF COc1cc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)OC2=O)cc(OC)c1OC 299820563 GYSFYQHTZJGPGC-UHFFFAOYSA-N 404.418 3.614 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)c(F)c(CO)c(F)c1F 587891909 IAHMAJMOBGVMSI-UHFFFAOYSA-N 420.189 3.753 30 1 HHEF COC(=O)c1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1O 1857579555 JJYJDJINSUVFRK-BUHFOSPRSA-N 423.428 3.920 30 1 HHEF N#Cc1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473198602 SFCYYNSRXUULNL-UHFFFAOYSA-N 412.377 3.696 30 1 HHEF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587034739 KPLXIELBKJFZDW-GFCCVEGCSA-N 401.455 3.582 30 1 HHEF COC(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893809 FABOXEIMMOSQBE-UHFFFAOYSA-N 408.256 3.558 30 1 HHEF CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)[C@@H]2F 1857553408 VHWGCWVDVWACAH-CVEARBPZSA-N 401.337 3.586 30 1 HHEF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@H](O)C2)cc1Cl 38558987 DSGBOTKGMUGADF-HNNXBMFYSA-N 404.846 3.619 30 1 HHEF C[C@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C 40955376 QZAMIRPHNVBTIV-ZJNSTCTESA-N 400.559 3.713 30 1 HHEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2ccccc21 13472980 AXECOZSOSVNVEZ-ZJOUEHCJSA-N 408.523 3.556 30 1 HHEF CCOC1=CC(=O)c2cc(C)c(-c3c(C)cc(O)c4c3C(=O)C=CC4=O)c(O)c2C1=O 85944801 KUWUESIOVAIHLN-UHFFFAOYSA-N 418.401 3.616 30 1 HHEF C#CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587333319 CLVHUAMYNIBNEB-DHLKQENFSA-N 413.404 3.766 30 1 HHEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1N 587891669 DPTVPUYNYRBXIZ-UHFFFAOYSA-N 423.271 3.602 30 1 HHEF COc1ccccc1CNc1c(C#N)cc(-c2ccc(CN(C)C)cc2)c2nncn12 1772633258 NHCJRDUPKRKLEC-UHFFFAOYSA-N 412.497 3.950 30 1 HHEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3ccc(F)cc3)nn1)=CCC[C@@]1(C)O[C@@H]21 1857764795 CYDQIRZQIOCDIS-XHRGMSINSA-N 409.461 3.840 30 1 HHEF CC(C)[C@@H]1[C@H](O)C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]1OC(=O)C=Cc1ccccc1 2356609843 AHJXLLFPEKDJDF-YWVDGSTDSA-N 400.515 3.744 30 1 HHEF COc1cc(=O)oc([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)c1C 2356674615 OECUDTNQFAWZDD-LCCFARIKSA-N 402.487 3.798 30 1 HHEF N#Cc1ccc(F)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473194832 SAOGFVNFQZFZRO-UHFFFAOYSA-N 412.377 3.696 30 1 HHEF CCCc1c(O)ccc2c1O[C@](CCCC=O)(CNC(=O)OC(C)(C)C)CC2=O 587471658 UYANADYJEAVKFC-QFIPXVFZSA-N 405.491 3.943 30 1 HHEF CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880463 MVNHXSFNLVDIKO-UHFFFAOYSA-N 409.700 3.717 30 1 HHEF Cn1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2N)cn1 587881046 KCPRHWBLCRXIAE-UHFFFAOYSA-N 413.308 3.687 30 1 HHEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1NC(C)=O 587881071 LQBVSDVACGJXJX-UHFFFAOYSA-N 405.281 3.671 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)NC2CC2)c1 587883044 TWPPUTFXGYHALB-UHFFFAOYSA-N 401.293 3.596 30 1 HHEF N#C[C@H](CC(=O)O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883896 CWDQRGFSVKEEIR-KRWDZBQOSA-N 415.276 3.786 30 1 HHEF C[C@H](C#N)[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172467 CPIPLURUPYXOSU-CIQYLNAISA-N 400.706 3.875 30 1 HHEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(N4CCOCC4)c3)OCOC2=CC1=O 1857544688 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CN1C(=O)CCc2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587876210 APFUJFJXLPZLKJ-UHFFFAOYSA-N 415.320 3.807 30 1 HHEF COC(=O)/C=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881918 GAMDMEQXQGTZDV-JXMROGBWSA-N 402.277 3.890 30 1 HHEF C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 1772655795 IVAMXDIDNRHTRD-CYBMUJFWSA-N 421.840 3.938 30 1 HHEF CCOc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1 1911580895 QAXSNMJKLISATO-UHFFFAOYSA-N 400.413 3.916 30 1 HHEF COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)ccc1O 2356546873 UFAJJJAXWIXIJS-VZWAGXQNSA-N 404.503 3.847 30 1 HHEF N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccco1 13492544 RTOCGWNASWAJDD-RTWAWAEBSA-N 423.513 3.574 30 1 HHEF C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(CCC)cc2)cc1OC 29126650 ZBDVROYVNFKBSQ-RUZDIDTESA-N 419.521 3.710 30 1 HHEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(O)cc1 82230993 UOPHIWXSSCEKEE-XPCXPTRXSA-N 413.470 3.797 30 1 HHEF COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C#N)cc23)c(F)n1 117452483 ADVBAMJDBQBHCU-UHFFFAOYSA-N 406.396 3.714 30 1 HHEF COC(=O)/C=C1/S/C(=N\C(=O)c2ccccc2Cl)N(c2ccccc2)C1=O 169324797 XYFYYZVBICVRGE-ZJCTVUPVSA-N 400.843 3.673 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(Br)n1 587889893 DXMAAMMXJLAYNX-UHFFFAOYSA-N 414.086 3.567 30 1 HHEF C#Cc1cccc(Nc2ncnc3cc(OC[C@@H]4CCCO4)c4c(c23)OCCO4)c1 653871560 KCRPGGNYGKRTRF-KRWDZBQOSA-N 403.438 3.684 30 1 HHEF C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@]3(O)[C@@H]1C5 7999090 ZFMVWAWSKLAVOE-JTMVAAEOSA-N 414.505 3.739 30 1 HHEF COC(=O)Cc1cc(O)c(C/C=C(\C)CC/C=C(\C)[C@H](O)C(=O)C=C(C)C)cc1O 17258194 BMWQZICHUPZIIN-JKKHDXHWSA-N 416.514 3.925 30 1 HHEF N#Cc1nc(NCc2cccc(-c3ccc4[nH]ccc4c3)c2)c2ncn(CCCO)c2n1 45257950 FTOKQFDENATBOZ-UHFFFAOYSA-N 423.480 3.841 30 1 HHEF CCCc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O 73166258 IWYDNVINBPQDPL-UHFFFAOYSA-N 406.887 3.559 30 1 HHEF N#Cc1ccn2ncc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2c1 962963555 ZFZMVMFPDLMBAF-HXUWFJFHSA-N 412.415 3.966 30 1 HHEF C=C1O[C@@H]2C3=C(C)C(=O)O[C@]3(OCC)C[C@@H]3CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@@]32C 2356374298 SITHPLIOHNNOPS-GVEREZMSSA-N 402.487 3.819 30 1 HHEF COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OC(F)F 13879017 QGWSNHZVEVZGSA-QGZVFWFLSA-N 404.438 3.972 30 3 HHEF CCOc1ccc(CNc2nc(C#C[C@@](C)(O)CC)nc3c2ncn3C(C)C)cc1 13806681 XGZWUVVMEGGQHD-QHCPKHFHSA-N 407.518 3.931 30 1 HHEF CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](S)CCc1ccccc1 13861174 MRMCDOJCJDRNSO-PWRODBHTSA-N 415.555 3.708 30 1 HHEF CCc1c(/N=C2\N=C(N)N3N=C(C(F)(F)F)C[C@]23C)ccc(C#N)c1C(F)(F)F 28821101 CVWASQAIKSUEHT-OAHLLOKOSA-N 416.329 3.880 30 1 HHEF CC1(C)O[C@@]23CC[C@@H]1[C@](N)(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1CCC[C@H]3C1 85543155 CQNJCYWDUORDNM-WKKXEVLTSA-N 423.597 3.954 30 1 HHEF biogenic,in-vitro COC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@@H]1C 103245153 HWTHFRKNFYKYSG-RMLUDKJBSA-N 417.097 3.906 30 1 HHEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3cnc4ccccc4c3)n1)CC2 113843659 LSWUBDMWMICQIZ-FQEVSTJZSA-N 411.465 3.780 30 1 HHEF CC[C@@H](C#CC(C)C)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2 114710447 UFRMEVAYQZNHNY-INDMIFKZSA-N 407.514 3.701 30 1 HHEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587088810 CKYBCKFDLKWVPO-UHFFFAOYSA-N 407.173 3.553 30 1 HHEF Nc1cnc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)nc1 587897416 BYFYCJXZJJAFES-UHFFFAOYSA-N 417.321 3.805 30 1 HHEF O=C(O)CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897443 CZPFRTPWVUAEEA-UHFFFAOYSA-N 424.305 3.813 30 1 HHEF COC(=O)/C(=C/c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1)NC(C)=O 587916129 CSZOWIJRXJSXEQ-ODLFYWEKSA-N 401.821 3.538 30 1 HHEF COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCC(=O)NO 653701017 DCCVAYUEHRONHI-UHFFFAOYSA-N 402.838 3.700 30 1 HHEF O=C(NO)[C@H](NCc1ccc(F)c(O)c1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 1857540965 BBKVOPYVWJTZFB-HXUWFJFHSA-N 420.362 3.952 30 1 HHEF Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCC(CCC#N)CC3)CC2)c(C)c1 1857574600 XZNKKMSUORITHI-UHFFFAOYSA-N 403.592 3.781 30 1 HHEF C=C(C)[C@H]1C[C@H]2C(C)=C(OC(C)=O)[C@@H]1n1c(=O)c3cc4ccccc4cc3c(=O)n12 5757518 UJLCVYUXORRAHT-JRGCBEDISA-N 402.450 3.845 30 1 HHEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(OCC3CC3)cc2)cc1)NO 59278855 FTGTUAMOBRZFCG-GREVIXSFSA-N 418.493 3.813 30 1 HHEF COc1ccc(/C=N/c2cc3c(cc2Br)OCCO3)c(C(=O)O)c1OC 82053073 MFWCDHITDSSNBP-AWQFTUOYSA-N 422.231 3.686 30 1 HHEF COC1=C(CC(C)(C)CNC(=O)c2ccccc2OC)C(=O)c2ccccc2C1=O 82149233 LEWYBTHEHKXXNH-UHFFFAOYSA-N 407.466 3.821 30 1 HHEF COc1cc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 84688263 MFPZMRUYGOMPMY-FPLPWBNLSA-N 403.431 3.547 30 1 HHEF COc1ccccc1CNc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1 113411881 WFINDRNFSCDGHT-SFHVURJKSA-N 414.509 3.564 30 1 HHEF O=C(/C=C/c1cccc(O)c1O)c1ccccc1NS(=O)(=O)c1cccc(O)c1 150100262 HWABIEQIAIIIGD-VAWYXSNFSA-N 411.435 3.500 30 1 HHEF Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@H](c3ccc(F)cc3)CO2)cc1 474609350 PXBKFXDPVCGEAM-NRFANRHFSA-N 404.445 3.877 30 1 HHEF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnc2c(C#N)cnn12 587791747 GHBVOLLVGUXPMO-GIGQVBGESA-N 414.282 3.609 30 1 HHEF CCOC(=O)c1ccc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878581 LDSKDRXCBMXIHU-UHFFFAOYSA-N 415.276 3.752 30 1 HHEF CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587880827 DNQDXVDSGXTBEO-UHFFFAOYSA-N 409.700 3.717 30 1 HHEF 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)Cn1ncc(C#N)n1 1772623806 YTRFJYRXWDXOCM-UZNJFETESA-N 410.562 3.739 30 1 HHEF COc1c(O)c(OC(=O)CC(C)C)c(OC)c(C(=O)C=Cc2ccccc2)c1O 2356581503 YABVHCBUBNHULG-UHFFFAOYSA-N 400.427 3.963 30 1 HHEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587114254 YAOCEBLWEUCYKF-QGZVFWFLSA-N 407.783 3.901 30 1 HHEF COC(=O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885035 UPNAHHSINAYLCA-UHFFFAOYSA-N 404.293 3.809 30 1 HHEF COc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893446 UFDIWFKMBAQOKE-UHFFFAOYSA-N 411.216 3.760 30 1 HHEF CS(=O)(=O)Cn1cncc1COCc1ccc(C#N)cc1-c1cccc(Cl)c1 28968244 DKZJNXZNMJCIHS-UHFFFAOYSA-N 415.902 3.794 30 1 HHEF C=CCc1cc(OC)c(O[C@H](C)[C@H](O)c2cc(OC)c3c(c2)OCO3)c(OC)c1 103231796 BKBJBGBNWACESC-XCLFUZPHSA-N 402.443 3.671 30 1 HHEF C=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](CO)O1 254047092 KCMCPGGHWKQIKT-QDSKXPNFSA-N 413.562 3.884 30 1 HHEF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586937684 MKYHYSNKUVBTLN-GOSISDBHSA-N 413.890 3.635 30 1 HHEF CN(CCC#N)c1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962722407 WRYKLSCKUDQWIG-RBUKOAKNSA-N 421.394 3.883 30 1 HHEF N#Cc1ccn2ncc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2c1 962963552 ZFZMVMFPDLMBAF-FQEVSTJZSA-N 412.415 3.966 30 1 HHEF N#C[C@H](c1cccnc1)N1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1 13729075 DXVZCXIQVCCOEK-HSZRJFAPSA-N 411.509 3.763 30 1 HHEF CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82069196 MZAHZBOMXBFXMR-OAQYLSRUSA-N 416.477 3.948 30 1 HHEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N(C)CC3CCCCC3)n2)cc1 113412250 VZEMIOBOPACPNZ-IBGZPJMESA-N 404.558 3.960 30 1 HHEF C=C1C[C@H]2O[C@@H]3[C@H]4[C@@H](CC[C@@](C)(OC(=O)CCC)[C@H]42)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O 195370499 UCDUEWRTJNDUNP-NQXJGFPLSA-N 420.546 3.551 30 1 HHEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)c(F)c1 473194819 RGFFMRVPFFXLJD-UHFFFAOYSA-N 405.357 3.964 30 1 HHEF Cc1ccnc2c1CCN[C@]21CC(C)(C)CC(=O)/C1=C/Nc1ccc2c(c1)OCO2 963067884 ATECPHMGSLVXDI-RKMMBKDRSA-N 405.498 3.845 30 1 HHEF CC1=C[C@]2(C)C=C(C)[C@@H](C)C[C@@]23OC(=O)C(=C2C=CC(=C[C@H](O)CC=C1)CO2)C3=O 2356515581 SWMOMSBFRQXQAA-XYOOIOGLSA-N 408.494 3.878 30 1 HHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC(=O)O)[C@H]2C 2356718138 MMWCHIIGAIJQMV-YPRCCQFRSA-N 416.514 3.620 30 1 HHEF CC1=C(/C=C/C(C)=C/CC[C@H](C)C(=O)NCCS(=O)(=O)O)C(C)(C)CCC1=O 95099634 LONOKSQSOAOOTG-JJTWPSHXSA-N 411.564 3.615 30 1 HHEF biogenic,in-vitro CC(C)OC1=C(OC(C)C)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587793872 OBNALZMSDJHNOQ-JEOXALJRSA-N 412.299 3.962 30 1 HHEF COc1cccc2cc3c(nc12)[C@](CC#N)(c1cncc(Br)c1)NCC3 963050356 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3.539 30 1 HHEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)CCC=C(C)CC[C@@H]3O[C@]31C)OC(=O)[C@H]2CN(C)C 2356691839 YRFDPBHMYDNGHG-JFKSFQQQSA-N 419.562 3.652 30 1 HHEF C#Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 13732903 AIVDZTLFSHLRMS-QHCPKHFHSA-N 408.461 3.630 30 1 HHEF C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)C1CCCCC1)C(Cl)(Cl)Cl 28953194 GDUOUOZVXDGXKL-HNNXBMFYSA-N 418.752 3.898 30 1 HHEF O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3ccc(Cl)cc3)[C@@H]2F)C1=O 53007021 XZTIVIKERQTVTQ-ZWKOTPCHSA-N 406.816 3.638 30 1 HHEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C#N)c4)cc3)c(=O)oc12 95560612 NWIVALXPUXDWHP-CMDGGOBGSA-N 423.448 3.905 30 1 HHEF C=C(C)C(=O)OC[C@@H]1CN2[C@@H](CC[C@H](C)[C@H]2c2ccc(Br)cc2)C(=O)O1 64622665 MDOYSDHXPSPEGA-MGHWNKPDSA-N 422.319 3.635 30 1 HHEF CC(C)c1ccc([C@H]2C(C(=O)c3ccc(C#N)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 71317240 VLXPPVIXUWRZQG-VFNWGFHPSA-N 404.466 3.641 30 1 HHEF C#CCN(C)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 96934629 CUMIWNYRKMVSQP-QHCPKHFHSA-N 422.525 3.760 30 1 HHEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2 238730725 NJFHXYMWTMIKKJ-KPZWWZAWSA-N 400.427 3.919 30 1 HHEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)NCCC#N)C3 1772604073 DADBLOANOJPVBT-LJQANCHMSA-N 410.470 3.979 30 1 HHEF CC=C(C)C(=O)O[C@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(C)=C[C@@H]3[C@H]1C2(C)C 2356415643 RMWKIERFMJUYDV-ZJABGBIMSA-N 414.542 3.504 30 1 HHEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 103786615 IGEVLZFHUHGDAP-LCPUNJGISA-N 404.397 3.856 30 3 HHEF O=C[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1 27320003 OFDVDFSINZOAMJ-XZOQPEGZSA-N 416.477 3.581 30 1 HHEF COc1cc([C@@H](CC=C(C)C)OC(=O)CC(C)(C)O)c(OC)c2c1C(=O)C=CC2=O 72175551 OBWIRPONJUSPCC-QGZVFWFLSA-N 416.470 3.741 30 1 HHEF N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCCCC1 95602724 KBMWNKSGFSREQB-GVAUOCQISA-N 416.496 3.985 30 1 HHEF CCCCCCCCn1nncc1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 169325249 KVRFYKQLKVJPIG-OAQYLSRUSA-N 418.492 3.639 30 1 HHEF Cc1cc(C)cc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)c1 299868305 ZSTFLNPVMOJBHU-LOSJGSFVSA-N 403.478 3.539 30 1 HHEF N#Cc1ccc2c(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)coc2c1 587277888 HBILPZSACNYUMW-HNNXBMFYSA-N 412.442 3.727 30 1 HHEF CCCOc1ccc(CO)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880407 ZDMVAQHPKJVTJS-UHFFFAOYSA-N 406.309 3.985 30 1 HHEF C#CCN(C[C@H](O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1 28134477 ZOBUXUWHEQSPQE-QFIPXVFZSA-N 401.510 3.736 30 1 HHEF C=C(C)[C@@H]1CC=C(c2nc(=O)c3c([nH]2)S[C@H]2CN(C(=O)OCC)CC[C@@H]32)CC1 28524608 QAARGVHOSOMARO-BMFZPTHFSA-N 401.532 3.950 30 1 HHEF C[C@@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C 40430938 QZAMIRPHNVBTIV-HRXCHONESA-N 400.559 3.713 30 1 HHEF COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN(C)C 49113691 QKTYRYRUZVAODN-XKZIYDEJSA-N 422.481 3.937 30 1 HHEF C=C1C[C@@](C)(c2cc(NC(=O)c3ncc(C#N)cc3F)cnc2Cl)N=C(N)S1 147034453 VTSKAWNFIRGNOY-SFHVURJKSA-N 416.869 3.574 30 1 HHEF COc1cc(=O)oc([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)c1C 238750238 OECUDTNQFAWZDD-IKDXMHNJSA-N 402.487 3.798 30 1 HHEF CC(C)C[C@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)NCC#N 82061468 ZEAUMKNOTOKPMG-HNNXBMFYSA-N 407.392 3.750 30 1 HHEF N#Cc1c(F)c(F)c2c(C(=O)c3ccc(Cl)cc3)c3n(c(=N)c2c1F)CCN3 102825962 XRZDKZCIQDPJMW-UHFFFAOYSA-N 402.763 3.720 30 1 HHEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587805082 GLHQESYUIAJISN-GAVQZSGMSA-N 424.310 3.662 30 1 HHEF CC(=O)n1ncc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888583 ODEKZOWITXMHSB-UHFFFAOYSA-N 400.265 3.714 30 1 HHEF Nc1cc2c(F)ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2cn1 587896857 ZUDHDLPFOOEHPW-UHFFFAOYSA-N 402.256 3.973 30 1 HHEF Cc1nc(N)c2sc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587898211 DZTOBMZNJZYLGY-UHFFFAOYSA-N 419.337 3.908 30 1 HHEF O=C(O)c1cccc2c1CCN[C@]21C(Cl)=C(Cl)C(=O)c2c([N+](=O)[O-])cccc21 963131844 ORHNWJGTCQDKNV-LJQANCHMSA-N 419.220 3.568 30 1 HHEF O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-c2ccc(Cl)cc2Cl)C1 1857549460 KGHLUTNAOKSEJR-QVJAEPELSA-N 412.342 3.956 30 1 HHEF C=C1C(=O)[C@](C)(OC(C)=O)[C@]2(CC[C@]3(CO[C@H](OC)C3)O2)[C@]2(C)CCCC(C)(C)[C@H]12 2356783906 MMHWBOSXIUOOSO-FCUGKPCYSA-N 420.546 3.961 30 1 HHEF CCOC(=O)c1cccc(N/C(N)=N\c2nc(C)cc(NCCc3ccccc3)n2)c1 45335095 AEYUBTWRDZOOIQ-UHFFFAOYSA-N 418.501 3.675 30 1 HHEF COc1cc(C(=O)O[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)ccc1O 85692228 UFAJJJAXWIXIJS-SPZYTHNASA-N 404.503 3.847 30 1 HHEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1S(=O)(=O)c1ccccc1 95668195 KMTCVIQCKHHAAO-VABKMULXSA-N 408.523 3.685 30 1 HHEF C=CCc1cccc2nc(-c3cccc(S(=O)(=O)Cc4nnc(CC)o4)c3)[nH]c12 586923500 NVMYRWQJHATAMZ-UHFFFAOYSA-N 408.483 3.878 30 1 HHEF Cc1c([N+](=O)[O-])cnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881740 ZDBGBIOVQWCKON-UHFFFAOYSA-N 412.660 3.969 30 1 HHEF CC[C@]1(c2ccc(OC[C@@H]3CO3)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962703450 BVDYEITVRYENNK-YFVAEKQCSA-N 405.416 3.764 30 1 HHEF CO[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)COC(C)=O)C2=C1C(=O)C(C(C)C)=C(O)C2=O 2356397256 LCWRCLQWZULHOO-OIQQBYHCSA-N 404.503 3.697 30 1 HHEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)C[C@H](O)C(=C)[C@H]23)[C@@](C)(OC(=O)CCC)CCC1=O 2356579377 AJCPGLDOXUHRAU-DDUWMQSASA-N 404.547 3.990 30 1 HHEF COc1cc(C/N=C(\S)NCCc2ccc(C(C)(C)C)cc2)ccc1OCCN 13605001 XTFOLWANEKHUFO-UHFFFAOYSA-N 415.603 3.948 30 1 HHEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(-c2nnc(CCC(=O)O)o2)c1 587900353 NBVCBOXVXTYAKS-UHFFFAOYSA-N 412.829 3.824 30 1 HHEF COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCCC(=O)NO 653701030 GKSYBLDJZMIKQE-UHFFFAOYSA-N 414.437 3.966 30 1 HHEF N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCC2 1857557141 HBBJEUAWGMRJMF-UHFFFAOYSA-N 402.479 3.515 30 1 HHEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@@H](O)C=CC=CC(=O)O)[C@H]2C 2356718139 MMWCHIIGAIJQMV-ZOJUCGAPSA-N 416.514 3.620 30 1 HHEF CN1CCc2c(c3cc(Br)ccc3n2Cc2ccc(C(=O)NO)cc2)C1 84587222 CXECCEZNBYFEIP-UHFFFAOYSA-N 414.303 3.559 30 1 HHEF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(/C)CCC=O)c3O)O2)ccc1O 212374808 CVCFYWRRJIYXRB-FDPJZRSDSA-N 412.438 3.986 30 1 HHEF C=CCOc1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878478 GVRMYOFIMKAWGM-UHFFFAOYSA-N 418.276 3.967 30 1 HHEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)N1 962960361 WQJQRTAMRDVORT-OPAMFIHVSA-N 403.335 3.876 30 1 HHEF C=CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 13572110 RITVWLKAXUJITM-QORCZRPOSA-N 415.557 3.987 30 1 HHEF CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccncc1 28951215 DGAQPFVWIZGGAT-DEOSSOPVSA-N 404.514 3.737 30 1 HHEF COc1cccc([C@H]2N[C@H](c3cccc(OC)c3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)c1 169299794 AUVPAQPHNQFATJ-UWHLTILDSA-N 424.570 3.695 30 1 HHEF CC[C@H]1C(=O)OC[C@H]1Cc1c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cn1C 169339261 LBRRKQGDFXMIFX-FYYLOGMGSA-N 403.502 3.604 30 1 HHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3[C@H](CC2(C)C)[C@@]2(C)CCC[C@@]3(C)[C@@H]2O)cc1 195467437 NMSDNZCGHSBWGX-NEHFPWTQSA-N 404.576 3.863 30 1 HHEF CN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1 219489093 KEPIACTZJMGTAB-UHFFFAOYSA-N 422.598 3.891 30 1 HHEF CC[C@@H]1O[C@@H]2C(CC=C(C)C)=C3O[C@](C)(O)[C@@](C)(CC)C(=O)C3=C3OC(=O)C=C1[C@@H]32 254209860 YDGLBQYSHITGMI-HACSCDGCSA-N 414.498 3.865 30 1 HHEF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnc2c(C#N)cnn12 587791745 GHBVOLLVGUXPMO-APBUJDDRSA-N 414.282 3.609 30 1 HHEF CC(C)(C#N)c1ccc(N=c2c(C(N)=O)c[nH]c3ccc(-c4ccc(N)nc4)cc23)cc1 653755597 DYCKTQWMOQBKIN-UHFFFAOYSA-N 422.492 3.945 30 1 HHEF CC=C(C)C(=O)C[C@@H]1C2=COC(C=C[C@H](C)[C@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O 2356607163 BYFBAJVBSPNIFS-UARJBOTDSA-N 406.906 3.726 30 1 HHEF C=CC(C)(C)c1c(O)c2c(c3c(=O)c4ccc(O)c(O)c4oc13)OC(C)(C)[C@H](O)C2 13379011 ANEGWFDHDHYTBO-CYBMUJFWSA-N 412.438 3.601 30 1 HHEF biogenic COc1cc(OC)cc(OC2=C(Cl)C(=O)c3c(OC)ccc(OC)c3C2=O)c1 13652349 RSFHTBFTVKPIIL-UHFFFAOYSA-N 404.802 3.629 30 1 HHEF CSc1ccc(-c2c[n+]([O-])ccc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28897982 VCBDFTWLPGEPSD-WMZOPIPTSA-N 417.481 3.868 30 1 HHEF CN(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 28953716 URXSMZLLKHLZJE-XMMPIXPASA-N 424.566 3.665 30 1 HHEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2cccc(C(F)(F)F)c2)cc1 71329818 ITRAVPDTLUMIPL-FZKQIMNGSA-N 419.399 3.973 30 1 HHEF CCCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4cccnc4)C[C@@H]23)cc1 95875450 SROZJOHGSPQOCT-GSDHBNRESA-N 403.570 3.658 30 1 HHEF C=CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767695 JDJLDASUQXQHCX-YUNKPMOVSA-N 401.279 3.899 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2c(=O)cc[nH]c12 587896705 WSRTYVIAMFQOEO-UHFFFAOYSA-N 403.240 3.684 30 1 HHEF CC(C)Nc1sc(C(=O)c2ccc(I)s2)c(N)c1C#N 1857551285 APYCAVIYFQQLHR-UHFFFAOYSA-N 417.297 3.919 30 1 HHEF CCN(CC)C(=O)c1ccc(NC2=NNC(=C3C=CC(=O)C=C3)c3ccccc32)cc1 18154215 MVBIVAITCHITHG-UHFFFAOYSA-N 412.493 3.952 30 3 HHEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 10450245 TUQHNMIMPJEZEQ-CQSZACIVSA-N 418.902 3.578 30 1 HHEF C=C[C@@]1(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1C(=C)C 72123265 NUXJYWUAZCOBLA-RQWUNOCUSA-N 420.590 3.908 30 1 HHEF Cc1ccccc1S(=O)(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1CO 95897485 XAJKASCEZYCDRL-WPFOTENUSA-N 418.518 3.703 30 1 HHEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc2c(c1)OCO2 103174614 PWTRPFYOHPANOZ-LAUBAEHRSA-N 409.394 3.643 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1F 587893379 QUSMWXMTFZKUCT-UHFFFAOYSA-N 412.219 3.769 30 1 HHEF C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@H]2OC2(C)C)COC(C)=O)[C@@H]1C(=O)OC 2356551532 IUVFOVFYOYFLRB-DUXQTRJFSA-N 406.519 3.737 30 1 HHEF CC(C)[C@H]1[C@H](OC(=O)C=Cc2ccccc2)[C@H]2O[C@@]2(C)CC[C@H]2O[C@@]2(C)C[C@H]1O 2356609842 AHJXLLFPEKDJDF-UZOKTTEXSA-N 400.515 3.744 30 1 HHEF CCCCCCCC[C@H](CCC/C(=C/C(=O)O)CN=C(N)N)Cc1c[cH-]c(=O)nc1 103564030 YYJBLLWSLAGCBZ-UFSZVFTQSA-N 417.574 3.525 30 1 HHEF biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(CO)cc3)[C@H]2c2ccccc2)cc1 113727046 UQDDVQKRFRBKKF-QFIPXVFZSA-N 415.445 3.970 30 1 HHEF FC(F)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cnc2ncnn12 587129483 ZYPQWPUADQHRJQ-UHFFFAOYSA-N 405.237 3.654 30 1 HHEF COc1ccc2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)CC2 587887867 CIAGQCZXWBSWKG-UHFFFAOYSA-N 402.277 3.841 30 1 HHEF N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCN1C2 653899346 CYJVKJHOTQQQQB-UHFFFAOYSA-N 422.847 3.772 30 1 HHEF CC(=O)c1cccc(-c2cnc3ccc(-c4cccc(/C(O)=N/CCO)c4)nn23)c1 82082728 LDVGSMDCOLFIJL-UHFFFAOYSA-N 400.438 3.563 30 1 HHEF CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cccnc4)ccc3c2=O)cc1 169700843 UZEWJSZFFLSTJH-UHFFFAOYSA-N 416.458 3.626 30 1 HHEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)C(F)(F)F)n1 587892912 PBEMCVSEVHTHCC-UHFFFAOYSA-N 415.198 3.844 30 1 HHEF C=CCOC(=O)N[C@@H](Cc1ccccc1)/C(C(=O)OC)=C(\C)NCc1ccccc1 8674033 YQINTPCSPPDRLW-UEBMVEOSSA-N 408.498 3.747 30 1 HHEF COc1ccc(Nc2nc3nonc3nc2NN=Cc2cc(Cl)ccc2O)cc1 253685385 XFOOUVKSGMQCKY-UHFFFAOYSA-N 411.809 3.570 30 1 HHEF C=C(C)C(=O)OC[C@@H]1CN2[C@H](CC[C@@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1 253977487 MDOYSDHXPSPEGA-BVPBIZIASA-N 422.319 3.635 30 1 HHEF COc1c(C)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877776 UXKLKOOVEWBYRP-UHFFFAOYSA-N 407.253 3.929 30 1 HHEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Cl)c1[N+](=O)[O-] 587885245 CYAYKRBRLIDEHP-UHFFFAOYSA-N 412.660 3.969 30 1 HHEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@H](O)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](OC)C[C@H]1C 653730216 LAISVTGBXQDEAU-WZYFYXNWSA-N 420.546 3.755 30 1 HHEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c(F)cc(C#N)cc1F 963151520 SZKHTFDKLXIQIV-DZGCQCFKSA-N 421.425 3.629 30 1 HHEF CCN(CC)C1=CC(=O)/C(=C/C=C2\C=C(N3CCOCC3)c3ccccc3N2C)C=C1 1772614252 NZVWVJZLQYMBOT-YARIIHNNSA-N 417.553 3.984 30 1 HHEF CNC(=O)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1 1857581560 GARDVNAKVFZIQN-DEOSSOPVSA-N 406.489 3.875 30 1 HHEF C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CC(C)C)C2(C)C 1857627134 KLCWVBXRYXOLBL-SPNBCSJCSA-N 418.574 3.830 30 1 HHEF CCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C#N 34131705 ISHFQXYVKMHXBR-LEWJYISDSA-N 410.495 3.512 30 3 HHEF C=C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nn(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 26188153 LVDQGLPGMOTVSL-ZFXLENRKSA-N 418.603 3.565 30 1 HHEF CCOC(=O)c1ccc(/C=C/C(=O)c2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 29489815 AEBHUXXCGZWAFI-UBIUBJKMSA-N 409.463 3.654 30 1 HHEF CC[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2 40568633 AMNIWOGJSGRPMO-UONOGXRCSA-N 408.223 3.558 30 1 HHEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(F)cc2)N[C@H]1c1ccc(F)cc1 45299204 TZFKWRSPGMBYKF-YASQQSCSSA-N 414.481 3.952 30 1 HHEF CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@@H]1CO 95878362 DBZRNBMFIIRNKO-OYDLWJJNSA-N 401.510 3.726 30 1 HHEF O=C1CC(c2cccc(-n3cnnn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1 101489643 KNCGPBVBGQNEPA-UHFFFAOYSA-N 422.423 3.664 30 1 HHEF Cc1cc(F)ccc1Cc1cc(C(=O)/C=C(\O)C(=O)O)c(=O)n(Cc2ccccc2)c1 103003341 OFRJQNWELCMKCJ-UUYOSTAYSA-N 421.424 3.644 30 1 HHEF O=C(/C=C/c1cccc(O)c1O)c1ccccc1NS(=O)(=O)c1ccc(O)cc1 138050749 HTVJMMJUDSTZHK-MDWZMJQESA-N 411.435 3.500 30 1 HHEF C[C@@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173384 ZIVSUGPLYVEMSD-SFHVURJKSA-N 400.207 3.964 30 1 HHEF COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1 587881492 MXBKDLNZMZSFGS-UHFFFAOYSA-N 411.672 3.539 30 1 HHEF Cn1cnc(-c2cc(-c3[nH]nnc3C#N)ccn2)c1-c1ccc(F)cc1OCC1CC1 1857768437 ITGGNHLGYPVAEF-UHFFFAOYSA-N 415.432 3.734 30 1 HHEF C=CC[C@H](COCc1ccccc1)NS(=O)(=O)c1ccccc1Br 13659629 RZPSYNAQHOODQT-MRXNPFEDSA-N 410.333 3.889 30 3 HHEF COc1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1OC 13759876 BUKTZZDIPVJPGP-UHFFFAOYSA-N 414.300 3.941 30 1 HHEF COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O 113802934 OQPWNIVCEUVXQA-LJQANCHMSA-N 405.458 3.537 30 1 HHEF Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@@H](CC2(C)C)[C@@]2(C)CCC[C@@]3(C)[C@@H]2O)cc1 195467424 NMSDNZCGHSBWGX-OTQPLOOPSA-N 404.576 3.863 30 1 HHEF Nc1ccc(Oc2ccc3nc(-c4ccc(C(C=O)C=O)c([N+](=O)[O-])c4)[nH]c3c2)cc1 587261809 JNGUIRYMBMGTQB-UHFFFAOYSA-N 416.393 3.994 30 1 HHEF CC(C)c1nn(C)c2c1[C@@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)NCC2 962917080 KRUHAPVFGONDRK-LBPRGKRZSA-N 407.305 3.604 30 1 HHEF OC1(C#Cc2ccc(N3CCOCC3)c(Nc3ncnc4[nH]ccc34)c2)CCCCC1 1911576124 OOQIJFJCGOQXHD-UHFFFAOYSA-N 417.513 3.585 30 1 HHEF C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c1O[C@@H](c1ccc3c(c1)OCO3)CC2=O 14762721 HEQLSVWMTJXPGS-MAUKXSAKSA-N 412.438 3.619 30 1 HHEF biogenic C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 40405347 AXCVWYLTRALNIP-PJTLEZBXSA-N 402.487 3.973 30 1 HHEF CC1=C[C@]2(C)/C=C(C)/C=C/C[C@@H](O)/C=C3/C=C/C(=C4\C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3 103128683 SWMOMSBFRQXQAA-DPMNTXOZSA-N 408.494 3.878 30 1 HHEF COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905347 RJTQWANQEPHQMW-FQEVSTJZSA-N 410.857 3.549 30 1 HHEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NCc1ccco1 587918494 UKIFITQGENNYJN-UHFFFAOYSA-N 401.871 3.820 30 1 HHEF O=C(CCCCCCNC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1)NO 13490067 PEAKIUYOKNPLLJ-UHFFFAOYSA-N 409.486 3.933 30 1 HHEF CO[C@]1(c2cc(F)cc(S(=O)(=O)c3ccc(/C(C)=N/O)cc3)c2)CCO[C@@H](C)C1 28761721 XSQAIMVMFDHJJL-QJLXOANVSA-N 421.490 3.897 30 1 HHEF COc1cc(C(=O)/C(F)=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC 40584395 VOXZJLQSYNLAMX-ZROIWOOFSA-N 406.406 3.932 30 1 HHEF COc1ccc(CCC(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1 40952037 CDHUOCKXFZIOMY-JOCHJYFZSA-N 421.545 3.963 30 1 HHEF C=C1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C 139048072 FOYRDDNHAXUWDF-GBOSRWDWSA-N 416.514 3.906 30 1 HHEF CCOC(=O)C1=C(C(F)(F)F)N=C(C)[C@@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 169715310 XVHPECQVFTXNHB-HZPDHXFCSA-N 407.388 3.688 30 1 HHEF CCOC(=O)c1nn(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)c(N)c1C#N 587905070 JYARXUKMEJIIOF-UHFFFAOYSA-N 420.856 3.565 30 1 HHEF 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)Cn1cc(C#N)nn1 1772635769 ULNAYWJMVBSQJK-UZNJFETESA-N 410.562 3.739 30 1 HHEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(CN(C)C)cc3)c2C)C1=O 95591311 LHALVUUYNLRTAN-FYJGNVAPSA-N 407.514 3.506 30 1 HHEF COc1cc([N+](=O)[O-])c(OC)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877857 JWURFKWOMWGVPD-UHFFFAOYSA-N 423.252 3.629 30 1 HHEF COC(=O)c1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC 587897217 XEQOPDSWBVWUHR-UHFFFAOYSA-N 412.294 3.561 30 1 HHEF CC(=O)N=C1C=C(C)C2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(C)=C1 962696182 KGCGJWFASVESNL-DUSLRRAJSA-N 410.367 3.532 30 1 HHEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CCC(C)(C)O)c(O)c(O)cc3oc12 28707615 PMIYVWQFMYYOCU-UHFFFAOYSA-N 414.454 3.936 30 1 HHEF biogenic CN1C(=O)CNCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc1c3c2 29482920 MIUVLTBXZYHORO-UHFFFAOYSA-N 423.476 3.815 30 1 HHEF N#Cc1ccc(-c2nc(N3CCCC3)ncc2C(=O)NCCc2cccc(F)c2)cc1 82158768 XDLMKAYZARDDRQ-UHFFFAOYSA-N 415.472 3.727 30 1 HHEF COCC/N=C/[C@H]1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O 169693665 HSWUMXMTMYQYAO-WJNWYLSZSA-N 419.403 3.680 30 1 HHEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21NC(=N)N(C2CCC2)C1=O 1772639168 NBUINRFQGBDGJT-HFYIDVTOSA-N 417.553 3.694 30 1 HHEF C=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1 2356745268 NXHLFRSMOKTBBP-XFASLETNSA-N 414.542 3.934 30 1 HHEF CSc1nc2c(c(=O)[nH]1)NC1=C(C(=O)c3ccccc31)[C@@H](c1ccc(F)cc1)N2 40423660 RZRBGJFHUFBBIL-OAHLLOKOSA-N 406.442 3.817 30 1 HHEF O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2c1noc2NCCN1CCCCC1 101276959 DGABMYJZRNZCJM-UHFFFAOYSA-N 400.866 3.601 30 1 HHEF CCNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587882710 KVTSGIJMNULPHP-UHFFFAOYSA-N 405.325 3.822 30 1 HHEF CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1 653784840 QKPUKWQKXUUTOK-UHFFFAOYSA-N 411.387 3.885 30 1 HHEF COc1ccc2c(c1)[C@](CN)(c1ccc(C#N)cc1)N(Cc1ccc(F)cc1)CC2 963302403 NOHZAMOYKVOJDL-VWLOTQADSA-N 401.485 3.967 30 1 HHEF C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC1=N 1772645601 VCVSZIBVXNPLJH-RBUKOAKNSA-N 419.382 3.894 30 1 HHEF CCCc1cc(-c2cc(C(=O)N(C)CCN(C)C)cc(C(F)(F)F)c2)nc(C#N)n1 64528192 QFKLVGHIGYFYJD-UHFFFAOYSA-N 419.451 3.620 30 1 HHEF COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]ccc2c1 587888685 MIIJPUWOGPZOJM-UHFFFAOYSA-N 415.276 3.972 30 1 HHEF CSC(=N)N/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 13757545 JEGMCZYJWJZWEE-SYACKNLOSA-N 407.624 3.994 30 1 HHEF COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3ccc(O)cc3)c2C#N)cc1 28567619 ATXLQWBEQDWNBW-UHFFFAOYSA-N 402.435 3.718 30 1 HHEF O=C(CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1)NO 49037420 LZQLHQNNAVPNSB-UHFFFAOYSA-N 411.502 3.537 30 1 HHEF C#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)c1ccc(O)cc1 95578176 PARGIVRZEWZMBK-FQEVSTJZSA-N 413.355 3.600 30 1 HHEF N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95896083 MIPGRYJRHJYOOI-SMIHKQSGSA-N 402.469 3.595 30 1 HHEF Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc32)[nH]1 112962307 YMQGJWXACDXDFY-AQTBWJFISA-N 424.501 3.909 30 1 HHEF COc1ccc(C(=O)O[C@@H]2C[C@@](C)(O)[C@@H]3C[C@H]4O[C@@]4(C)[C@H]3C[C@@H]2C(C)C)cc1O 238777577 KQVGSSBYWOYYLS-LZXXWWAPSA-N 404.503 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30 1 HHEF C[C@H]1CCC[C@@H](C)N1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O 103169297 CJLQBTXSZHCKNS-OYRHEFFESA-N 400.526 3.967 30 1 HHEF COC(=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 118930292 APDAVSRBGOMGNO-PURNWZBYSA-N 410.510 3.625 30 1 HHEF O=C(/C=C/c1ccc(O)cc1O)c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1 138008670 QOGBFFAOVFJRTR-VZUCSPMQSA-N 411.435 3.500 30 1 HHEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1cc3c(O)nc(O)nc3nc12 587562216 SEFFBAONLHIJCN-FJPMOXAOSA-N 405.498 3.982 30 1 HHEF O=[N+]([O-])c1cccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c1Cl 1857575601 SIIVRPKNDUHARQ-UHFFFAOYSA-N 415.858 3.979 30 1 HHEF CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1 2356435192 UPAZQNSNYGRMJX-DNQXCXABSA-N 412.482 3.772 30 1 HHEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(OCCC)c(Br)cc3[nH]2)C1=O 587039037 ONEOTBQOJIMKGF-AWEZNQCLSA-N 424.320 3.907 30 1 HHEF N#Cc1cc(Cl)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1 587113428 SCJRGDGMWLFMRX-UHFFFAOYSA-N 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