smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N=C(N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1 1545729 FMUJSNADNLVZIJ-BMJUYKDLSA-N 400.526 4.645 30 1 HJEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]4C(=O)C=C(C)C[C@H]4C[C@@H]32)C1 1689714 XQNWOIOMJJWHCN-XDIBZSFUSA-N 412.570 4.901 30 1 HJEF C=C(C)[C@H](O)Cc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 14780707 TZWDALZQPXBPLH-PQCQUMGKSA-N 408.494 4.688 30 1 HJEF COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3cccc(Cl)c3)c2C#N)cc1 28567128 MXMCEIHHXUMGQL-UHFFFAOYSA-N 420.881 4.665 30 1 HJEF CCCCCCCC(=O)OCn1c([S@](=O)Cc2ccccn2)nc2ccccc21 42765083 XLLZJIJABWTABW-LJAQVGFWSA-N 413.543 4.600 30 1 HJEF CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(-c4ccccc4)c13)O2 49071659 PVSQHIZSVDWRED-MTJSOVHGSA-N 424.460 4.608 30 1 HJEF O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccco3)cc2)c1 71316566 PJGKADFNHCMUOJ-WSDLNYQXSA-N 407.309 4.724 30 1 HJEF COc1ccc(CSc2nc([C@@H](C#N)c3ccc(F)cc3)c(C(C)C)c(=O)[nH]2)cc1 103299853 XBAWVOYLUJBGDE-IBGZPJMESA-N 423.513 4.989 30 1 HJEF Cc1n[nH]c(C)c1Sc1ccccc1/N=C/[c-]1cc(Cl)cc([N+](=O)[O-])c1=O 169688840 MNPTWIPBOINQCO-AWQFTUOYSA-N 401.855 4.569 30 1 HJEF C=CC(C)(C)[C@]12CCN(C)[C@H]1Nc1cc(Br)c(Br)cc12 238739638 FFJCLGDTESJQRJ-ZBFHGGJFSA-N 400.158 4.749 30 1 HJEF CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(CC2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356633201 PYSNXKMRHPSALF-BAESOJJISA-N 424.493 4.677 30 1 HJEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055575 SLKBBVGHUORAPV-UNMCSNQZSA-N 403.869 4.615 30 1 HJEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(C[C@H]3OC3(C)C)c1)CC2=O 14780796 NTHBAQJPQOMDRE-FGZHOGPDSA-N 424.493 4.739 30 1 HJEF biogenic CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccc(C)cc2)cc(Cl)c1O 96913599 ZGEVFRKEVLFRFT-UHFFFAOYSA-N 423.904 4.680 30 1 HJEF CC(C)CCO/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 101499545 BMRMEDQFOWASGA-UAWBJNIYSA-N 415.574 4.960 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(C)=O)[C@@H]1CC/C(=C\C(=O)O)COC(C)=O 238732153 UIKODHRRIJEZLZ-WYIYPUOHSA-N 420.546 4.683 30 1 HJEF C=CC(C)=CC[C@]1(C)[C@H](C)CC[C@@]2(COC(C)=O)C(COC(C)=O)=CC(=O)C[C@@H]21 2356571406 QHDZTMQWNIFZKY-SFUZCSOBSA-N 402.531 4.573 30 1 HJEF C=C1C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H](C(=O)OC)CCC[C@@]2(C)[C@@H]1CCC(C)=O 2356786660 SGSIASLSMOMYQB-QBSOXGLUSA-N 412.526 4.753 30 1 HJEF C[C@H](c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccc(N=[N+]=[N-])cc1 26498904 DVABHJQRZOXTRV-OAHLLOKOSA-N 410.909 4.771 30 1 HJEF O=C(CCC(=O)c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1 84731237 LTZIWNFDUXZOOT-SLEBQGDGSA-N 411.461 4.647 30 1 HJEF Cc1ccc(Cl)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473197795 FVNLMHXQXAVQNB-UHFFFAOYSA-N 417.849 4.647 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc3cccnc3s2)N1 587857731 MUPXYOFAEXYFMR-WYRIXSBYSA-N 416.319 4.889 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@H](O)c1ccccc1 587880271 VFYSCYRVSHPFDX-XMMPIXPASA-N 424.327 4.786 30 1 HJEF CC(C)=CCc1cc(C=CC(=O)c2cc3c(cc2O)O[C@@H](C(C)(C)O)C3)ccc1O 2356446439 JZBLMRCGMUTLPS-XMMPIXPASA-N 408.494 4.577 30 1 HJEF N#Cc1c(O)nc2nn3c4ccc5ccccc5c4nnc3c2c1-c1ccc(Cl)cc1 31900882 AGHGGXIUGZFCRY-UHFFFAOYSA-N 422.835 4.877 30 1 HJEF Cc1ccc(OCc2cn(C(c3ccc(C#N)cc3)c3ccc(C#N)cc3)nn2)cc1 72181036 RJDYVHKSHJZVQL-UHFFFAOYSA-N 405.461 4.547 30 1 HJEF COc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587892370 RAJRVBZQLBAHIF-UHFFFAOYSA-N 400.664 4.505 30 1 HJEF CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3cc(Cl)ccc3c2=O)cc1 103221962 BAXIRBCAMKLHQP-MFKUBSTISA-N 402.885 4.665 30 1 HJEF C=CCNc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587377589 SDDRONWAZPWZIU-CVDCTZTESA-N 424.497 5.168 30 1 HJEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)[C@H](CC=C(C)COC(C)=O)OC(C)=O 2356568252 IWNBZHHMWIPEJU-FYFHWUFJSA-N 404.547 4.795 30 1 HJEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(C#N)c3o2)cc1 45350496 WDWJVMXBIZCHMC-UHFFFAOYSA-N 408.417 4.564 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 103624091 URVZRXHSKIAJSM-VEYQNRTKSA-N 423.490 4.852 30 1 HJEF N#Cc1cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2cc1C#N 587021388 LWXHDLYGBMPIGC-UHFFFAOYSA-N 419.473 5.235 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(I)cc2c1 587917345 HPJIVWGPFFDVLR-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF Cc1ccccc1[C@H](Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)C(=O)O 13558070 TVEOFFBXIGATIA-QHCPKHFHSA-N 414.417 4.792 30 1 HJEF CCOC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1 45369136 QYUYFOWGNPQAJW-FQEVSTJZSA-N 415.896 4.897 30 1 HJEF O=C(c1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#CC4CCCCC4)cc3[C@H]21 95667169 AGZCCZUFPZEYRQ-DFCKQENNSA-N 414.549 4.608 30 1 HJEF CCOc1ccc(/N=C/c2c(-c3ccccc3)[n+](=O)c3ccc(OC)cc3n2O)cc1 139702821 PXNMIGVKLLSZQY-PCLIKHOPSA-N 416.457 4.618 30 1 HJEF CO[C@@H]1CC[C@H]2[C@@H]3O[C@@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 169329769 IWSYWYWEJDKUCG-CPDSHMELSA-N 412.570 4.996 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169365982 UKNLAUADKFJXMH-OZAVXPJBSA-N 411.586 4.622 30 1 HJEF CCCCCCCCCCCCCCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O 238767123 GBSJJHOHZCOVQW-UBRQYEGLSA-N 424.578 4.811 30 1 HJEF C=CCn1c(C)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587575215 DQVMFSQLVAZKAH-DHLKQENFSA-N 414.461 4.767 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587700700 VVAMXNHOPPUTPC-NSPYISDASA-N 408.698 4.877 30 1 HJEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587811377 ZRMRFKQHOKPMBK-ODXCJYRJSA-N 420.322 4.958 30 1 HJEF C#CCO[C@H](Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)C(=O)O 27308383 RDNRUCVFHCLFQG-HSZRJFAPSA-N 415.445 4.633 30 1 HJEF CC(C)CCn1c(Cn2c(=O)n(CCCCC#N)c3ccccc32)nc2ccccc21 38142839 MIVXQCOYJUOJAT-UHFFFAOYSA-N 415.541 4.941 30 1 HJEF N#Cc1nc(Cl)cc2nc(COc3ccc4ccccc4c3Br)[nH]c12 587002010 RLASXTVPLLXIRJ-UHFFFAOYSA-N 413.662 4.978 30 1 HJEF N#Cc1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587578126 QHMZWJGHUOSAIQ-RCZVLFRGSA-N 408.413 4.757 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CCCCCN2)cc1 587883441 LLHYDIVUYCPBEO-JOCHJYFZSA-N 415.364 4.909 30 1 HJEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587891458 FRYLQADWPKNUIR-UHFFFAOYSA-N 414.210 4.535 30 1 HJEF CC(C)=CCC[C@@]1(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2C[C@@H]1O 2356479360 NFRMXBKEGNKXIA-UKILVPOCSA-N 408.494 4.795 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C(C)=CC)[C@H]2C)[C@H](OC(=O)C=C(C)C)C1=O 2356738458 PRPHOIJGTAGZKE-AAEOXHLASA-N 416.558 4.960 30 1 HJEF CC[C@@H](C)CO/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 100995088 JVCGORQOXXSIEI-KMCCVEKISA-N 415.574 4.960 30 1 HJEF N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccc3)C3CCC3)CC2)cc1 103256746 WNMLKDFEBXLYRH-AREMUKBSSA-N 404.554 4.727 30 1 HJEF Brc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1Br 587189864 GZVZWOHUKDFYGJ-UHFFFAOYSA-N 409.081 4.639 30 1 HJEF CCOC(=O)[C@@]1([C@H](C#N)c2ccc(Cl)cc2)NCCc2c(Cl)cc(Cl)cc21 963104146 HDVQAMGRQAJHGG-YLJYHZDGSA-N 423.727 4.858 30 1 HJEF CC(C)N=C(CCCCCCCCOc1ccc(C(=NO)NC(C)C)cc1)NO 1857544490 MKMJBPUGKFRXFL-UHFFFAOYSA-N 406.571 4.716 30 1 HJEF CC(=CC=CC=CC=CC=C[C@]1(C)C=C(CO)C(=O)[C@@H]1C)[C@@H]1O[C@@H](C)[C@](C)(O)C=C1C 2356421092 YPELKNYMLKTHOB-LUHDYUFQSA-N 424.581 4.786 30 1 HJEF O=C1C=CC([N+](=O)[O-])=C/C1=C\Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 100521270 VGQAMVALVWBSKO-WYMLVPIESA-N 407.813 4.667 30 3 HJEF C/N=C(/S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCOC(=O)c1ccc(F)cc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c1ccc(-c2cc(Cl)sc2Cl)cc1)C(=O)NCC#N 82065565 OVMQUFYOGLKHER-HNNXBMFYSA-N 424.353 4.506 30 1 HJEF COc1ccc(N2C=C(c3ccccc3)[C@H]3C(N/N=C/c4ccccc4)=NC=N[C@@H]32)cc1 98083194 SYMMBWABVLHZPK-WWOWRYLLSA-N 421.504 4.563 30 1 HJEF Oc1c(/C=N/Cc2cccnc2)c(-c2ccccc2)nn1-c1nc2ccccc2s1 104690673 GQTSTJCQCBKZOG-MFKUBSTISA-N 411.490 4.869 30 1 HJEF COc1ccc(C(C)(C)C#N)cc1-c1cc(F)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1 219466067 WHJMZEXAEYQDOE-LJQANCHMSA-N 423.444 4.601 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)ccc1F 587891727 MNVCJZYACUCLKE-UHFFFAOYSA-N 420.189 4.742 30 1 HJEF CC[C@H](O)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@H](CC(=O)O)CC[C@H]1C 2356340796 YJHNBKRPBHRSPP-YNPHDQIWSA-N 408.579 4.738 30 1 HJEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 33985669 QJSWSNAZIVGTFZ-UNSJDTSZSA-N 414.885 4.610 30 1 HJEF Cc1cccc(-c2nc(SCc3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2C#N)c1 103221514 BMHKEIMSVYGILH-UHFFFAOYSA-N 417.412 4.808 30 1 HJEF Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cccnc4)ccc3ncc21 114865989 YSXJHFWGXHYELB-UHFFFAOYSA-N 419.488 4.741 30 1 HJEF COc1ccc(C(=O)c2ccccc2-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1F 587144018 HEQNPLTWRSPWRR-UHFFFAOYSA-N 406.804 4.529 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)O2 587389857 MSTGRKJQQGZKCV-RUZDIDTESA-N 411.461 4.582 30 1 HJEF N#CCCCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587568745 DEBJVAPVOIIOOJ-XUZZJYLKSA-N 401.418 4.778 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccc(Cl)c2c1 587886847 RCXPPVUOTFCOQO-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF C=C1[C@H](C)C[C@H](OC(=O)C=Cc2ccccc2)[C@@]2(C)[C@H]3C(=CC[C@H]12)[C@H](OC)O[C@H]3OC 2356337509 ZMBQTUOUZGMUDO-UISOLJBGSA-N 424.537 4.752 30 1 HJEF CC=C(C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(C=C[C@H](C)CC)OC=C3[C@@H]12 2356584489 GFTHCZMPYKVNIC-SMFBFXTCSA-N 416.901 4.546 30 1 HJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)[C@H](CC=C(C)COC(C)=O)OC(C)=O 2356586442 AEDRRDULRNJYII-GDHSQPOBSA-N 404.547 4.748 30 1 HJEF CNC[C@@H](C)CC1(CCCC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)CCCC1 2356772738 HJTICFWXHWSGLV-IBGZPJMESA-N 415.574 4.919 30 1 HJEF C=C1CC=C[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@H](OC(C)=O)[C@H]12 15159469 WNLWGGVNWFODGH-CDIGIKMISA-N 416.514 4.566 30 1 HJEF biogenic CN1CCCN(Cc2ccc(-c3cccc(NC(=O)c4ccc(C#N)cc4)c3)cc2)CC1 45190370 DHMIFFJTVSMMHC-UHFFFAOYSA-N 424.548 4.615 30 1 HJEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2cccnc2)c1 95575830 RXEKPKXECFTNJR-JOCHJYFZSA-N 402.494 4.526 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(Br)c2)N1 587684626 ZGAAOAUSDASLIV-DYZYQPBXSA-N 424.111 4.652 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2ncccc2c1 587886135 DQGLSGQHWNGROI-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(Br)c1 587899307 ARCWLIFNJZCVEW-UHFFFAOYSA-N 415.512 4.856 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)Nc2cccc(C(=O)O)c2)cc1 587906128 RRRUFBOBQSJKBR-UHFFFAOYSA-N 419.864 4.628 30 1 HJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(C(F)(F)F)c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c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C 26944058 VEMUKSACYPYSKJ-ABJYRLFHSA-N 416.606 4.773 30 1 HJEF C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238762607 YQEKVEAITURWAU-GFIJJRSXSA-N 416.558 4.509 30 1 HJEF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1 299864137 MAOHFSJHSQPOIG-NSHDSACASA-N 419.851 4.506 30 1 HJEF CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)s1 587022892 CZTBKANWEDVYPM-UHFFFAOYSA-N 409.393 4.924 30 1 HJEF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)cc2F)c1 587143556 INNIZDHELLVGRN-UHFFFAOYSA-N 422.803 4.663 30 1 HJEF N#Cc1cc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587167091 HUSFVELLQWRYSH-QGZVFWFLSA-N 417.366 4.961 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(C(=O)O)sc2c1 587898695 KZFMNQNGBWZBFX-UHFFFAOYSA-N 418.301 4.617 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc3ccccc3c1)=CCC[C@@]1(C)O[C@H]21 1857756725 GFILISQKSYOVOX-OHTANWTRSA-N 418.489 4.752 30 1 HJEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(Cl)cc1 28871153 OKFYHHBWXNVKGH-RMKNXTFCSA-N 415.917 4.768 30 1 HJEF N#Cc1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1 40917988 OLIGHBNTTCNUBY-UHFFFAOYSA-N 416.458 4.590 30 1 HJEF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC#N)CC2)cc1)C(F)(F)F 100418225 IHSUMNRQVFTRRP-XERREHJYSA-N 408.464 4.924 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] 103911702 NUZUCHIBILZQSY-QXMJVQHPSA-N 418.449 4.970 30 1 HJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587594301 GFVIZBPOFGDNMI-RDGATRHJSA-N 416.429 4.506 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCCCC2)c1 587881980 IJERAMLHEKPAOQ-UHFFFAOYSA-N 401.337 4.694 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)nc(C(F)(F)F)c1 587891979 VDGHJDSHQCNJMG-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF CCC(=O)[C@H](C)C=C(C)[C@@H]1[C@](C)(c2oc(OC)c(C)c(=O)c2C)C=C(C)[C@@H]2O[C@@]21C 2356697883 VHCXZJRVPNRHEA-DLTTUCFGSA-N 414.542 4.818 30 1 HJEF C#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21 13642775 HKCGVSYYAMBCJV-UHFFFAOYSA-N 412.733 4.933 30 1 HJEF CCCC[C@]12Cc3cc(OC)c(OC)cc3[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O 36379184 WCAXQALNVCHPAJ-ZCYQVOJMSA-N 420.461 4.568 30 1 HJEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl)C(C)C 72182138 BFMZDVMJTGHVKU-NKFKGCMQSA-N 412.317 4.982 30 1 HJEF CSc1ccccc1Oc1ncccc1/C(=N/O)NCc1c(F)cccc1F 72186451 SPCOKYPDSPHFHE-UHFFFAOYSA-N 401.438 4.800 30 1 HJEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 169312712 HEYZWONRFFNZTM-DHZHZOJOSA-N 411.845 4.728 30 1 HJEF COc1ccccc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339517 SBDNQGBUECKYIR-ISKFKSNPSA-N 403.409 4.708 30 1 HJEF CCOC(=O)C(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625581 FMFRNEPWWJOZSK-UHFFFAOYSA-N 421.215 4.970 30 1 HJEF CC(C)n1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886893 UCSJVXISSMVKQZ-UHFFFAOYSA-N 400.309 4.634 30 1 HJEF CC(C)=CCc1cc(/C=C/C(=O)c2cc3c(cc2O)O[C@@H](C(C)(C)O)C3)ccc1O 13375648 JZBLMRCGMUTLPS-VFUOJUBFSA-N 408.494 4.577 30 1 HJEF biogenic,in-vitro CN(CCC/N=C/c1cc(Cl)ccc1O)CCC/N=C/c1cc(Cl)ccc1O 28709183 NZMORBAMRIPYLC-KOJZRSEWSA-N 422.356 4.655 30 1 HJEF CCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)Cc2ccccc2)OC1=O 34800451 IDPDXTVGSQLZNX-HVUZKSCUSA-N 402.531 4.517 30 1 HJEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCCN)cc3)c3ccoc3nc2c1 72108870 LNAVLNJUOLXCFZ-JFLMPSFJSA-N 404.470 4.823 30 1 HJEF CCc1nc(N2[C@H](C#N)[C@@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2CO)sc1C 95869176 DEBGELUMLFTWCB-BHIFYINESA-N 407.514 4.677 30 1 HJEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc12 169312646 RXAQNYJIRCSOOG-LSCVHKIXSA-N 407.319 4.557 30 1 HJEF C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3O)cc(O)c2O1 299829221 UFDNFFZNZOJGOK-UQMUGGJDSA-N 422.477 4.581 30 1 HJEF FC(F)(F)Oc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1 587120442 JEHCBRMPDBJGSQ-UHFFFAOYSA-N 404.192 4.889 30 1 HJEF COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OCC=C(C)C)c1 1857633703 BUVAWJXXFZVGCW-VQHVLOKHSA-N 412.482 4.962 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)C(C)(C)[C@H]2[C@@H]3C(=O)C=C(C)[C@@H]2[C@@]13C 2356559342 GXMVUJPIUWLNDG-RXONLTLYSA-N 414.542 4.570 30 1 HJEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)[C@@H](CC=C(C)COC(C)=O)OC(C)=O 2356568258 IWNBZHHMWIPEJU-YYBRNQPFSA-N 404.547 4.795 30 1 HJEF CN(CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1)CCc1ccccc1 13825083 KKRIYXWETOVMFM-NDEPHWFRSA-N 417.593 4.982 30 1 HJEF C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 45314638 UQCWMJIFSIFZQT-ASVSJHMLSA-N 418.512 4.979 30 1 HJEF CCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CC[C@]3(C=CC(=O)C[C@@H]3O)O2)O1 60094838 UCHTYCSZOBNTBG-URYYLNOGSA-N 408.579 4.583 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C#N)c3)CC2)n1 64540082 QVRNTYAPNFTIDX-UHFFFAOYSA-N 424.508 4.710 30 1 HJEF Cc1ccccc1CN/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72103702 LMZBOZOMFVMJOG-UHFFFAOYSA-N 405.351 4.664 30 1 HJEF CCCCCCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)O 238746517 FSLZHHMNCKIKGZ-IBGZPJMESA-N 414.564 4.690 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)O2 587389858 MSTGRKJQQGZKCV-VWLOTQADSA-N 411.461 4.582 30 1 HJEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1O 587594464 ODJMIGLQXOBYCB-RDPSFJRHSA-N 404.418 4.538 30 1 HJEF C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729383 IBPOJBKBJYPKEN-CRFBAAHOSA-N 410.798 4.647 30 1 HJEF CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 13815627 RNEBZYQTMRGXMQ-HSZRJFAPSA-N 424.474 4.850 30 1 HJEF C=C1CC/C=C(\C)CC[C@@H]2C([C@@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 28965607 HYWGXXPXYSEUFQ-YHRZULNWSA-N 418.530 4.598 30 1 HJEF COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C#N)cc1 40423514 QKSIXWXWXBZPBG-UHFFFAOYSA-N 420.881 4.665 30 1 HJEF CCCCCCCCCCOc1cccc(Cn2ccc(O)c(C(=O)O)c2=O)c1 84669317 GUODRJBQCSNTCX-UHFFFAOYSA-N 401.503 4.820 30 1 HJEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O 95919156 NCHZAFAGBAEJJJ-YLXDQPIUSA-N 408.494 4.906 30 1 HJEF biogenic,in-vitro Oc1oc(-c2ccc(Br)cc2)nc1/C=N/c1ccc(Br)cn1 101924411 RHHLPYOUUVIIJF-UFWORHAWSA-N 423.064 4.718 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](/C(=N/N)c1ccccc1)(c1ccccc1)CC2=O 587473510 WLUHZISEYDHIQC-HDTVGXICSA-N 400.478 4.568 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(C)CCC#N)cc2)N1 587742185 QJMCCVXLXHYMJI-RNODOKPDSA-N 402.311 4.562 30 1 HJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963114306 STENCDYONBBXPE-FDDCHVKYSA-N 402.429 4.506 30 1 HJEF COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)OC 7998436 ZRUNELAMTAVAFY-DJJSMGCDSA-N 419.562 4.637 30 1 HJEF C=C1[C@@H](OC(C)=O)CC[C@@]2(C)CC(=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H](C[C@H]12)C3(C)C 15117362 GGJGMLIEAIZUTA-UZALFNJHSA-N 402.531 4.548 30 1 HJEF biogenic,in-vitro C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C=O)cc(O)c1OS(=O)(=O)O 28637206 HEFPFRHSKUYNLS-SFPRVHAESA-N 422.543 4.728 30 1 HJEF biogenic COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176828 IZAHQBLTYUKRDC-FQEVSTJZSA-N 411.523 4.680 30 1 HJEF CC(=O)C[C@H]1C(=O)C(CO)=CC[C@@](C)(CCC=C(C)C)[C@H]1/C=C\OC(=O)C=C(C)C 212682918 FUJYXGPHSQJMJL-NLFDYWHFSA-N 416.558 4.865 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)SCc2ccccc2)N1 587847202 SPFBRFQGGFRJRR-DPMMWBKBSA-N 408.336 4.664 30 1 HJEF COc1ccc2nc(C)ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888133 IHMSWAGRFXAHJJ-UHFFFAOYSA-N 413.304 4.569 30 1 HJEF CCCCCCCCCCC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)[C@H]1CCNC(=N)N1 2356777121 NCTPCRZRKTVLMZ-VQTJNVASSA-N 417.598 4.613 30 1 HJEF Cc1cc(/N=C(/Nc2nc(C(=O)O)cs2)NC2CCCCC2)c2ccccc2n1 26151546 MOHPVEWPGZXOIS-UHFFFAOYSA-N 409.515 4.720 30 1 HJEF C=CCN1C[C@@H]2/C(=C\c3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC 40422998 MVWQSYPTCKGEGK-DDTHFDABSA-N 404.554 4.622 30 1 HJEF CC(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccccc1C#N 43123226 VXZHISUGBYQHNU-QFIPXVFZSA-N 423.476 4.972 30 1 HJEF COc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176785 ZIVKYZMQOREBOQ-NRFANRHFSA-N 411.523 4.932 30 1 HJEF N#Cc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1C(F)(F)F 587230844 NJGQYGDEYBHTGI-UHFFFAOYSA-N 418.382 4.999 30 1 HJEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1Cl 587878215 RSMBRWOLNGLSDY-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF O=C(/C=C/c1ccc(OCCN2CCCCC2)cc1)c1cc2ccccc2oc1=O 1857575068 RYNBZPMSYKIXBW-JLHYYAGUSA-N 403.478 4.554 30 1 HJEF N#Cc1ccc(/C=C/C(=O)N(Cc2ccc(F)cc2)Cc2ccccc2[N+](=O)[O-])cc1 1911575438 ILJVJNFHALOOEA-SDNWHVSQSA-N 415.424 4.848 30 1 HJEF C=C(C)[C@@H]1CCC(C)=CCC=C(C)[C@@H](O)CCC(COC(C)=O)=C[C@H]1OC(C)=O 2356370970 VEMVDCAUWIBDLU-KMDXXIMOSA-N 404.547 4.818 30 1 HJEF C[C@@H]1CC[C@]23C[C@]2(C)CCC[C@@H]3[C@]1(C)CCC1=CC[C@@](O)([C@@H](C=O)CC(=O)O)OC1 2356558336 WAKQLWZVOPYDRL-GBPDXWCJSA-N 418.574 4.724 30 1 HJEF C=C(c1cc(OC(C)=O)c(C)c(OC)c1O)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356656695 XUOMAOIGAZQMCP-IBGZPJMESA-N 402.487 4.882 30 1 HJEF Cc1nc(C2=C(C(F)(F)F)NN(c3ccccc3)/C2=C2/C=CC(=O)C=C2O)cs1 136060013 QMJYOJPZHXOYFP-JXAWBTAJSA-N 417.412 4.585 30 3 HJEF CC(=O)Nc1ccc(/N=C2\C(=O)N(C)c3cccc4c(O)c5ccccc5c2c34)cc1 101625646 MRJQBMIEPMHZBI-VYIQYICTSA-N 409.445 4.754 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 103865931 OWVHLCHBCSZYSI-GMQRBVGNSA-N 403.862 4.686 30 1 HJEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc3ccccc3c2)C1 1857620693 KVWDEQFOAAUJTR-OINMWHHXSA-N 402.494 4.654 30 1 HJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(COC(=O)CCC(=O)OC)CCC[C@@]21C 2356529970 YBZFNTOZFZILEJ-BUGIRRBRSA-N 420.590 4.979 30 1 HJEF C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@@]2(C)[C@@H]1CC(=O)NCCS(=O)(=O)O 2356604403 UXCHMBHXDPYTLR-PRTQVNTJSA-N 423.619 4.682 30 1 HJEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)C(=O)O)[C@@H]2CC=C(C)C[C@@H]2[C@H]2O[C@]12C 2356869219 XJOCCPDTMHUETM-FSWOIDEESA-N 400.559 4.913 30 1 HJEF COc1ccc(Cn2cnc3cnc(Nc4cccc(/N=C(\C)O)c4)cc32)cc1OC 82083214 UXZWOXAVLCZMJQ-UHFFFAOYSA-N 417.469 4.848 30 3 HJEF O=C(O)COc1cccc2c1CC[C@H](CON=C(c1ccccc1)c1ccccc1)C2 26019343 AEBAHBUKQCAIJY-IBGZPJMESA-N 415.489 4.724 30 1 HJEF C[C@H](CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)c1ccccc1 27994512 VJSIBPHHVRTAJM-FYHAJLKWSA-N 405.450 4.905 30 1 HJEF CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccc(Cl)c(Cl)c2)c1C#N 35087238 LBCXZVKDWDBCBU-UHFFFAOYSA-N 420.369 4.815 30 1 HJEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C 62178913 MRKKLHPKGXOABR-UJTNNZJDSA-N 418.533 4.543 30 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C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC(C)=CCO 2356396278 GKKYSIXTPHRNIV-MBIDVBTESA-N 404.591 4.964 30 1 HJEF C=C[C@](C)(CCC=C(C)CC[C@@]1(C)C(C)=CCC[C@H]1C)S(=O)(=O)CCNC(=N)N 2356593138 YAONXQHLTXQNBF-MZYLBHOOSA-N 423.667 4.718 30 1 HJEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)cc2OC)c(OCC=C)c1 40430774 SMLKJOQELLRQGH-PKNBQFBNSA-N 410.466 4.738 30 1 HJEF Cc1ccc(/C(=N/O)NCc2ccccn2)c(Oc2cc(Cl)ccc2Cl)n1 72186510 LVBUXDJZZXJHPR-UHFFFAOYSA-N 403.269 4.810 30 1 HJEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@@H](C)CC)nc2-c2ccc(C#N)cc2)C1 82158588 WFYFZLMSYMZSGX-BZSNNMDCSA-N 405.546 4.876 30 1 HJEF CCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 102191317 PIVUMJCNAUHUPL-OLHLWXQYSA-N 422.499 4.647 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 103624087 URVZRXHSKIAJSM-DOHFHRMOSA-N 423.490 4.852 30 1 HJEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C 253987415 UWFYSQMTEOIJJG-KDUXJDSCSA-N 416.945 4.608 30 1 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Cc1c(COc2ccccc2C#N)oc2cccc(OCCNCc3cccnc3)c12 98083022 OADFGQHYAVVBKT-UHFFFAOYSA-N 413.477 4.756 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 103522674 NIVWOPLKLJAGFP-PZVFFNSBSA-N 418.449 4.970 30 1 HJEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2c(O)csc2=S)cc1 169690430 IWOLIXFGDJEUBM-SRZZPIQSSA-N 408.508 4.728 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3ccc(C#N)cc3)c1C)CC2=O 587475049 KQEVHTNFRQFMDU-XMMPIXPASA-N 401.466 4.591 30 1 HJEF N#CC[C@@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553520 FQGWAEZFVSQFQM-CVDCTZTESA-N 423.371 4.764 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(Cl)c1O 587877430 KASJQNHKISGYEV-UHFFFAOYSA-N 403.092 4.716 30 1 HJEF CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 1857749392 OMXOCJMIWUQEGG-CZCYGEDCSA-N 402.372 4.595 30 1 HJEF C=CCCCCCCOCC[C@H]1[C@H](S(=O)(=O)c2ccccc2)C(=O)O[C@@H]1CCC 40976471 OYUSNZDXRZIQFQ-VSKRKVRLSA-N 422.587 4.714 30 1 HJEF CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1 72109235 SPBQVEOEFQCPDM-YMWLQJPLSA-N 416.901 4.690 30 1 HJEF in-vitro C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5[nH]c6ccccc6c5C4)[C@H]3C[C@@H]12 82051363 QAPYSNAQHVNAOI-FIFIDOMJSA-N 404.554 4.840 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c(C)[nH]c5ccccc45)[C@H]3C[C@H]12 82053013 LCQRCCPIMXJTDR-WLWXDCRWSA-N 406.570 4.923 30 1 HJEF CCCCNC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(C#N)cc1 82154439 JKOBRWQZWDVHJW-UHFFFAOYSA-N 413.525 4.508 30 1 HJEF CCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 84741157 IUWUWDZSSTZGAS-JQIJEIRASA-N 413.495 4.609 30 1 HJEF N#Cc1ccccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576833 KTCFUYDUNFHEFJ-RDGATRHJSA-N 408.413 4.757 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)cc1C(F)F 587892218 NIYJCNVPJWDNFY-UHFFFAOYSA-N 403.643 4.690 30 1 HJEF C=C[C@]1(C)CC[C@H](C(=CC[C@@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@H]1C(=C)C 2356614048 FUFQAOKYRMAMKF-FMRHZRETSA-N 406.563 4.753 30 1 HJEF 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HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C#N)c2nc3ccccc3[nH]2)N1 587806902 WIBYTPNGZZHCLN-QRVQBPJGSA-N 413.294 4.521 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H](OC(C)=O)C(=CCO)COC(C)=O 2356589419 XKSHVSAIYAQZDQ-RUWBUGSCSA-N 406.563 4.589 30 1 HJEF CC(C)(CCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1)CC(=O)O 13738925 CVNWEPXFYHLRCJ-QYRBOEITSA-N 419.525 4.979 30 1 HJEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 39560703 VWNAVINJLKTZDK-KMDXXIMOSA-N 406.570 4.602 30 1 HJEF biogenic CC/N=c1\c(N/C(O)=N/c2ccc(Br)cc2F)c(O)oc2ccccc12 103633025 IMULWJLTLMMPIX-QNGOZBTKSA-N 420.238 4.618 30 1 HJEF CCCCCCCCCCCCCCCCC[C@H](C(=O)O)C(O)(C(=O)O)C(=O)O 238779993 RNDGWJPDOHOGCX-GOSISDBHSA-N 416.555 4.849 30 1 HJEF N#Cc1cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2cc1C(F)(F)F 587004011 PXWTZDISIPLDHS-UHFFFAOYSA-N 406.165 4.759 30 1 HJEF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc2N1 587126842 NJRFXAWYAMGRDH-KSBSHMNSSA-N 407.293 4.892 30 1 HJEF C=CCOc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598755 VDEMPWHDAYRDLO-GBXCKJPGSA-N 404.418 4.669 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Nc2ccccc2)nc1 587887556 RYIFDDSJCHAZKD-UHFFFAOYSA-N 410.304 4.842 30 1 HJEF C=C(CC)C(=O)c1ccc(OCC(=O)NCCc2ccc(O)cc2)c(Cl)c1Cl 1772605889 FDKXLUIXLCLTKK-UHFFFAOYSA-N 422.308 4.586 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ccccc3c1)C(C)=CCC[C@@]1(C)O[C@H]21 1857756728 HMCHNUCEOHLLKU-MPJDBJFZSA-N 418.489 4.751 30 1 HJEF COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857759955 YIYBUDQIHWGQHJ-JXMROGBWSA-N 412.482 4.962 30 1 HJEF CCC1=C2NC[C@@H]3[C@H]4CC[C@H](C(=O)N(CC)CC)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 26470808 JUWFKXUAXIZLAM-JDPJUJRCSA-N 400.607 4.550 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O 38791626 RPCZXHGKTBPWFO-SEZLTJOTSA-N 410.598 4.946 30 1 HJEF CCOC(=O)c1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882616 IBMMQQVYFHUQFR-UHFFFAOYSA-N 424.711 4.534 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cncc(CCC(=O)OCc2ccccc2)c1 587908460 WRNKDRLCHXWDEQ-UHFFFAOYSA-N 405.881 4.819 30 1 HJEF CCOC(=O)c1c(C)noc1[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189762 DCNPNMJHOIMTQK-OFVILXPXSA-N 415.493 4.546 30 1 HJEF COc1ccc(-c2csc(N/N=C3\CCCC[C@H]3[C@@H](O)c3ccncc3)n2)cc1 2178320270 UUYJHNKQBABWND-WPCJMHJSSA-N 408.527 4.905 30 1 HJEF CC=C(C)C(=O)OC[C@@]1(C)[C@@H](OC(=O)C(C)=CC)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356564966 KEPKGJWATDOQML-QCDPFPNKSA-N 414.542 4.571 30 1 HJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)[C@@H](N)C(C)C 2356714655 FUXFIUGPFSNWPJ-IOIXJQTASA-N 417.590 4.545 30 1 HJEF CC(C)(CCO/N=C(\c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1)CC(=O)O 13738926 CVNWEPXFYHLRCJ-ZIFYCWIVSA-N 419.525 4.979 30 1 HJEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 169312714 RRGLOCYVSYGQEO-NYYWCZLTSA-N 411.845 4.728 30 1 HJEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCOc1ccccc1 299824307 JAYOHFWYJATQAW-XZMJRDFISA-N 409.482 4.579 30 1 HJEF CCCn1c(C)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587578004 PLOUXWGVIZOBKR-DHLKQENFSA-N 416.477 4.991 30 1 HJEF COc1ccccc1/C=N/n1c(S)nnc1-c1sc(-c2ccccc2)nc1C 1857587537 VJMWIZRFIMKMGE-CIAFOILYSA-N 407.524 4.557 30 1 HJEF C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O 2356604398 UXCHMBHXDPYTLR-KKSHJYNMSA-N 423.619 4.682 30 1 HJEF N#Cc1cnc2cnc(NCCCN3CCCC3)cc2c1Nc1ccc(F)c(Cl)c1 28529877 QAESMTHQNRYDHM-UHFFFAOYSA-N 424.911 4.935 30 1 HJEF CC1(C)CN(Cc2ccc(F)cc2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119863 GSFJJFLJPBDGOS-GOSISDBHSA-N 406.379 4.532 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc([N+](=O)[O-])cc2)ncc1[N+](=O)[O-] 103256947 XKBYPHPWWIPJQT-UHFFFAOYSA-N 405.370 4.922 30 1 HJEF Cc1[nH]c2ccccc2c1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589413 OGZIDGMSTNFFBE-WIOPSUGQSA-N 410.429 4.953 30 1 HJEF COc1ccc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893199 WXBOFPBLMWZJFZ-UHFFFAOYSA-N 416.226 4.731 30 1 HJEF COc1ccc2c(c1)[C@@]1(CCN2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198696 WGLLVMHQMSZTBU-KAYWLYCHSA-N 409.533 4.902 30 1 HJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O 2356441500 VELCYHJGXHSUIL-YIHQKJIGSA-N 404.547 4.602 30 1 HJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC(=O)C(C)=C2CC[C@H]1C 2356861163 UGGPIHAYEOZYAJ-FLPMJASOSA-N 423.605 4.731 30 1 HJEF O=C1CCCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21 26724690 NWFGTFPDNVONAU-UHFFFAOYSA-N 411.317 4.764 30 1 HJEF C=C1CCC[C@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C=O)cc(O)c1OS(=O)(=O)O 28637209 HEFPFRHSKUYNLS-RGGPELTISA-N 422.543 4.728 30 1 HJEF C[C@@H](OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)C 68576048 UAEUEGWJLABTNU-XRGYYRRGSA-N 414.211 4.999 30 1 HJEF biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cc(C)ccc5C)CC4)[C@H]3C[C@H]12 82051459 WNUPSBUTHCFOAD-ODUUQCBNSA-N 422.613 4.740 30 1 HJEF COc1cc(Cn2c(-c3ccc(C#N)cc3)nc3cc(C)ccc32)cc(OC)c1OC 95555442 ZJOCFQFCKDCMPS-UHFFFAOYSA-N 413.477 4.958 30 1 HJEF C[C@@H](CO)C1=C[C@H](C#C[Si](C)(C)C)N(C(=O)Oc2ccccc2)c2ccccc21 195484402 QMBUWUDOIGQBNM-OALUTQOASA-N 405.570 4.967 30 1 HJEF COc1ccc(Cl)cc1C#CC1=C(Br)C(=O)O[C@H]1c1ccccc1 587912423 OJEBEAGPZQQBHN-SFHVURJKSA-N 403.659 4.647 30 1 HJEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1CCC[C@H]3C1 2356368869 SSHLJPOBHJHZBS-JSTACTRZSA-N 403.566 4.854 30 1 HJEF CC1(C)C(=O)[C@H]2O[C@@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 2356442123 OWQKEXRIKMHBLZ-RJHCDPSHSA-N 410.554 4.879 30 1 HJEF COc1cc(CCC=CC(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)ccc1O 2356535502 BTMQECNGQWCDKI-UHFFFAOYSA-N 410.510 4.976 30 1 HJEF N#C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1 599485 YDYXPDZIUAYLIH-AWEZNQCLSA-N 400.278 4.685 30 1 HJEF Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCOCC3)c2)ccc2[nH]ccc12 45254914 OBVZNBSDRAGXLG-UHFFFAOYSA-N 423.520 4.986 30 1 HJEF COc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)cc1 45320240 SCMGUPFTPLCEFV-VULFUBBASA-N 418.884 4.971 30 1 HJEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]12C 45388278 LMGFVRFXNAGVRH-ZHNZJMAESA-N 406.563 4.891 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C)c1OC 587917439 JYMKAMXINJAKLN-UHFFFAOYSA-N 412.654 4.670 30 1 HJEF CC(C)C[N@+]1(C)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772637720 GLGJEVCUFHDWPX-VWLOTQADSA-O 421.974 4.506 30 1 HJEF C=C(CCN1C=C(C(=O)OCC)[C@H](c2ccccc2)NC1=O)c1ccc(Cl)cc1 38142399 YBFLUGLJBVWBKL-NRFANRHFSA-N 410.901 4.957 30 1 HJEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1NCC#N 71341273 HKBRIOZOGMWGGP-JKFKMHIGSA-N 416.546 4.943 30 1 HJEF C=C(C)c1[nH]nc2c1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O 169696891 VWIZIEQYYHQKQM-HSZRJFAPSA-N 412.449 4.856 30 1 HJEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 587883130 XQZAOBUOTXRYNT-UHFFFAOYSA-N 419.308 4.910 30 1 HJEF C=CCc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCCCC 963037992 ZCULNHTWGVHGCT-UQBPGWFLSA-N 420.553 4.745 30 1 HJEF CC(C)(C)OC(=O)N1CC[C@]2(c3c(F)cccc3C[C@@H]3CCCN32)[C@H](CCC#N)C1 963109146 YTMSWGFFUOVLOK-YDIMBITNSA-N 413.537 4.602 30 1 HJEF O=C1C(N2CCCC2)=C(Cl)[C@]2(c3ccc(F)cc3C[C@@H]3CCCN32)c2ccccc21 963113595 UXLVYASFJFVTOR-BVZFJXPGSA-N 422.931 4.832 30 1 HJEF CO[C@@H]1CC[C@H]2[C@H]3O[C@@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 169329763 IWSYWYWEJDKUCG-VGINDJJYSA-N 412.570 4.996 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=CC(=O)c1ccccc12 587705031 LQWVKRLTNVSPAE-GIGQVBGESA-N 406.682 4.685 30 1 HJEF CC(C)(C)OC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883081 VNPUEYFDQGHZNG-UHFFFAOYSA-N 418.320 4.659 30 1 HJEF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(N(C)c2ccc(C#N)cc2)cc1 963610426 PNTDMGZEVSEEMY-QLXKLKPCSA-N 413.521 4.967 30 1 HJEF COc1c(C)c(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]23)oc(=O)c1C 2356463997 UHXNFXURTCVQIN-LZQXYRQZSA-N 400.515 4.896 30 1 HJEF N#Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1NC(=O)C1=C(C(=O)O)CCC1 13534158 JKSHNKXMBIEVDI-UHFFFAOYSA-N 416.355 4.627 30 1 HJEF Cc1cccc(/N=C(S)\N=N/c2c(O)n(CN3CCOCC3)c3ccccc23)c1C 102635534 HBRWNEQZJDVVGI-IZHYLOQSSA-N 423.542 4.955 30 1 HJEF CC(=O)O[C@H]1C/C(=C/C[C@@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O1 103291006 PUYSRPOTFNSFGW-ZOGUZRLSSA-N 420.546 4.513 30 1 HJEF C/C=C(/C)C(=O)C1=C2C3=COC(/C=C\[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238787940 XEBNYZYYHZZSJR-VYILWDBRSA-N 414.885 4.610 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)nccc2s1 587899266 ZMFOVSYFZVDWDA-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF COc1ccc(C[C@H](C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1OC 587926676 NCXSEFCRWKWMFI-NSHDSACASA-N 400.276 4.560 30 1 HJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1 2356552425 QCLKOEHQDXOBGN-NVNANWAMSA-N 418.518 4.643 30 1 HJEF COc1ccc(Cl)cc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1 13582524 XWSOEEKZADLHFF-UHFFFAOYSA-N 422.960 4.846 30 1 HJEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccccc2)CC1)c1ccccc1 22927242 BFLDRSVMASWISY-SANMLTNESA-N 405.586 4.581 30 1 HJEF CC[C@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 27215742 DUBHNQVGESAENE-VFQGASAHSA-N 420.638 4.529 30 1 HJEF CC/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)cc1 66259531 AXSXLYWRDXOEFS-LKUDQCMESA-N 408.454 4.753 30 1 HJEF Cc1ccc(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 299872419 NEQHZWVFGKUSPR-UHFFFAOYSA-N 422.531 4.653 30 1 HJEF aggregator N#Cc1ccc(Oc2ccc(NC(=O)C[C@H](CC(=O)O)c3ccccc3)cc2)cc1 473144512 AHYGMNPSLIETGU-LJQANCHMSA-N 400.434 4.938 30 1 HJEF Cn1nc(-c2nc3cc(C#N)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130187 GMYNAQNCEHOENH-UHFFFAOYSA-N 416.391 4.652 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)ccc2OCC#N)N1 587697913 PNASZCGXGAUQNR-XTZNXHDOSA-N 409.686 4.768 30 1 HJEF C=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(OC)c4)coc13)C=CC(C)(C)O2 2356346866 APCZXFKOQASGHQ-UHFFFAOYSA-N 406.434 4.793 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@@H]1CCC1=CC(=O)OC1 2356638957 YQEKVEAITURWAU-WLAGUEDKSA-N 416.558 4.509 30 1 HJEF 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4.968 30 1 HJEF N[C@@H](c1ccccc1)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880245 UPWIVQLBPVYFBT-DEOSSOPVSA-N 423.343 4.752 30 1 HJEF C#CCOc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888044 GVPMTCCKYNWBJP-UHFFFAOYSA-N 422.311 4.869 30 1 HJEF Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189813 MFFVATZEOTVRKG-RDGATRHJSA-N 413.908 4.967 30 1 HJEF C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C3CCCCC3)cc2)CC[C@H]1C(=O)O 40980110 RTXAZUNBJFJIBI-XPGWFJOJSA-N 421.628 4.935 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O 100982873 RHQMCFCIUWEANS-UYAOXDASSA-N 400.556 4.533 30 1 HJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccccn1 169704778 MVLDLVPQUQSBBK-UHFFFAOYSA-N 421.460 4.643 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C 253635270 SLDFOQSQCMALNO-PYRNUHBCSA-N 403.611 4.596 30 1 HJEF Cc1nc(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886589 MMXDPVRMFMHNBA-UHFFFAOYSA-N 418.711 4.609 30 1 HJEF COc1cc2c(cc1OC)[C@](C)(C(F)(F)C(F)(F)C(F)(F)F)N(C)[C@@H](C)C2 962622278 JXNQROZLRFGEQN-LKFCYVNXSA-N 403.338 4.628 30 1 HJEF NC(=O)N1CCc2sccc2[C@]12C=C(c1ccccc1)C(=O)C=C2c1ccccc1 962706102 IMOHXBMKPWNEDK-VWLOTQADSA-N 412.514 4.630 30 1 HJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2cc(C#N)c[nH]2)(C(Cl)(Cl)Cl)N1 962947688 OADHBJSEJDIVFH-SGTLLEGYSA-N 407.732 4.906 30 1 HJEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356609395 YDTFPJLCEUJNLZ-DENIHFKCSA-N 424.493 4.716 30 1 HJEF CCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@@H]1C[C@](C)(CC)OC1=O 2356698093 GFAHMHBIJAMPAY-IMSXRSKXSA-N 405.579 4.757 30 1 HJEF CC(=O)C=C(C)C[C@H](C)[C@H](C)C[C@@H]1C[C@H](C)C[C@H](C)C(=O)C[C@@H](O)C(C)=CC(=O)O1 2356857655 SLHNLPOIQXKVLJ-VQKQTCAMSA-N 420.590 4.818 30 1 HJEF CC(=O)C1=CC[C@@H]2[C@](C)(C(=O)C[C@@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]23CO)[C@H]1C=O 238749118 DTBKRPGPPWHXPW-YYUDFRCASA-N 414.586 4.537 30 1 HJEF C#CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587699560 XPEMVCICACQUGI-NSPYISDASA-N 408.698 4.877 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc2c(OC(C)=O)cn(C(C)=O)c2cc1Cl 587909423 VVLBOKBAQHVNFI-UHFFFAOYSA-N 416.260 4.942 30 1 HJEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(CS)s2)N1 963180003 FQHDBYXCHIMGIV-TZMCWYRMSA-N 407.866 4.538 30 1 HJEF Cc1nn(C)c(Oc2ccc(Cl)cc2)c1/C=N/OCc1ccc([N+](=O)[O-])cc1 28477051 LBAQJPYMKRNCCG-SRZZPIQSSA-N 400.822 4.633 30 1 HJEF COc1cc(-c2n[nH]c3ccnc(-c4ccc(/N=C(\C)O)cc4)c23)cc(OC)c1OC 82078603 WVDDDRBWIHHIPX-UHFFFAOYSA-N 418.453 4.926 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587709311 KSAVMTKPVYAYIX-XUOSJQGZSA-N 412.118 4.996 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1OC(F)F 587891804 FYQWTFDWLOYPHB-UHFFFAOYSA-N 418.654 4.959 30 1 HJEF CCO[C@@H]1Oc2ccc(C)cc2C(=O)C1=CN=c1[nH]c2ccc(Cl)cc2s1 2356317230 YTBYEPFFWXYNCN-LJQANCHMSA-N 400.887 4.614 30 1 HJEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)c(F)c1 58582654 CZAXGYVIHGFTGE-JOCHJYFZSA-N 403.388 4.890 30 1 HJEF Fc1cc(Br)cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12 587120164 AJCMWSCOKICWRL-UHFFFAOYSA-N 417.082 4.892 30 1 HJEF C=CCn1c(C)cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587749259 DCIWTDGXLXOOIC-ZSEKCTLFSA-N 416.338 4.884 30 1 HJEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1Cl 587876722 KLUSULRGJXWVKO-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF CCOC(=O)c1c(/N=C2\SCC(=O)N2c2ccccc2)sc2c1CCCC2 653816291 BGPUIYVHLVMBTC-MRCUWXFGSA-N 400.525 4.571 30 1 HJEF C=C(C)[C@H](O)C[C@@H]1C(C)=CC[C@@H](c2ccccc2)[C@@H]1C(=O)c1c(O)cc(OC)cc1O 1772628432 IXBUKKBIOONKBZ-BLRYILKCSA-N 422.521 4.982 30 1 HJEF CC1=C2O[C@]3(C[C@]2(C)C(C)=C(C(=O)O)C1=O)[C@H](C)CC[C@@H]1C(C)(C)C(=O)CC[C@]13C 2356732795 YBYNSKQXIRSCQF-NUYPIZLTSA-N 414.542 4.851 30 1 HJEF COc1cccc(-c2cc(N)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c1 13559189 NVTDTBWAXYAWGW-SANMLTNESA-N 424.504 4.856 30 1 HJEF CC1=C2N(C)C[C@@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 58665997 GZMHUKMSMHOGAI-JBWBJNFZSA-N 400.607 4.548 30 1 HJEF COC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 73258325 CDLBDKZLZXCQKZ-UHFFFAOYSA-N 424.181 4.965 30 1 HJEF C=C[C@@]1(C)CC[C@H](/C(=C/C[C@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 238768074 FUFQAOKYRMAMKF-WIJHGIRASA-N 406.563 4.753 30 1 HJEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)c(C#N)cc2[nH]1)c1cccc(Cl)c1 587072396 VNUOZFRJVJUEKI-QGZVFWFLSA-N 421.888 4.768 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)SCc2ccccc2)N1 587847207 SPFBRFQGGFRJRR-ZUSMLRIVSA-N 408.336 4.664 30 1 HJEF Cc1cc(C)c([N+](=O)[O-])c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587876401 DUXSYLKWDOFJSE-UHFFFAOYSA-N 405.281 4.537 30 1 HJEF COc1c(C)c(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@@H]23)oc(=O)c1C 2356463995 UHXNFXURTCVQIN-JMBSJVKXSA-N 400.515 4.896 30 1 HJEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1)C(C)C 72185300 OTGRWVULEKEUGR-ATJXCDBQSA-N 403.548 4.705 30 1 HJEF CCCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82217276 RDZUSCLKIFTQFZ-UHFFFAOYSA-N 407.562 4.981 30 1 HJEF C=CCn1c(C)nc2ccc(Nc3nc(Nc4ncccn4)nc4ccccc34)cc21 103260265 CNPGIOZZIYPELR-UHFFFAOYSA-N 408.469 4.751 30 1 HJEF FC1(F)Oc2cc3nc(CCCCCC#CCO[C@@H]4CCCCO4)[nH]c3cc2O1 586909636 HJXDEPIUKMGUFJ-FQEVSTJZSA-N 406.429 4.534 30 1 HJEF C[C@H](CC#N)[C@@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568535 DXHIIFFGAOGDAX-SJODRWRQSA-N 403.409 4.938 30 1 HJEF CCCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1 1857544449 MVOIFPZYAZYDFT-UHFFFAOYSA-N 420.550 4.527 30 1 HJEF C=C1CC=C[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@@H](OC(C)=O)[C@H]12 2356573677 WNLWGGVNWFODGH-JFTIXFDTSA-N 416.514 4.566 30 1 HJEF C[C@@H](NS(=O)(=O)C(C)(C)C)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 40896944 YHSVWWIRWSQOCO-QRWLVFNGSA-N 404.963 4.644 30 1 HJEF C=C(C)CN(CC)c1nc(NCc2cccc(C)c2)nc(Oc2ccc(OC)cc2)n1 82065855 TXHIUNUJUMRVIG-UHFFFAOYSA-N 419.529 4.995 30 1 HJEF CCCCCCCCCCCCCC[C@@H](O)C(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590040 ALAYOLIEZSXQPY-RTWAWAEBSA-O 416.623 4.879 30 1 HJEF endogenous,in-man CC(C)CO/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 102265336 DRKUMTFRWBXCNM-XPMHSWOBSA-N 401.547 4.569 30 1 HJEF CCCCCCCCOc1cc2nc(CC3OCCO3)[nH]c2cc1Br 586908346 NHAXINAUHBWBNX-UHFFFAOYSA-N 411.340 4.980 30 1 HJEF CCCn1cnc2cc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)cc(Br)c21 587003949 OCZLFDJXENAKJS-UHFFFAOYSA-N 415.682 4.672 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)ccc2ccccc12 587889263 XEDNTOIBUUMPGU-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CC[C@]1(C)O[C@@H]1Cc1nc(OC)cc(O)c1C 2356438187 VQCXUYLCVXHMED-IZWGGKBUSA-N 401.547 4.660 30 1 HJEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H](CC=C(C)COC(C)=O)OC(C)=O 2356568255 IWNBZHHMWIPEJU-NCKWWWGNSA-N 404.547 4.795 30 1 HJEF CCCCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O 85584237 GBSJJHOHZCOVQW-DHIUTWEWSA-N 424.578 4.811 30 1 HJEF biogenic,in-vitro COC(=O)[C@H]1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921450 HXDZQIWCTXMQLS-POTDNYQPSA-N 401.550 4.800 30 1 HJEF Fc1cc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2cc1C(F)(F)F 587117939 HVHOKJCFTFBEFH-UHFFFAOYSA-N 419.260 4.639 30 1 HJEF COc1cc2c(cc1OC)[C@@H](c1cnc3c(c1)c(C#N)cn3C(C)(C)C)N(C)[C@H](C)C2 962622315 BPIVZEOAOCQIEV-IQMFZBJNSA-N 418.541 4.646 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2c1CCCC2 1857580583 MFAGVAFULIGJOH-UHFFFAOYSA-N 413.456 4.813 30 1 HJEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@H](CC[C@H]32)[C@]2(CO2)C4)[C@]1(C)C=O 2356432248 VBIBAWCFCGDPLN-LUXQEZRESA-N 400.559 4.855 30 1 HJEF O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cncc(F)c1 34011611 XJNMTHRIVUYNBI-UHFFFAOYSA-N 418.272 4.696 30 1 HJEF CSc1ccc(/C=C2\C=C(C/C(O)=N/S(C)(=O)=O)c3cc(F)ccc32)cc1 84724091 NPHHPCOORRPYIK-NTEUORMPSA-N 403.500 4.791 30 1 HJEF Cc1ccc(C(=O)N2CCc3c(sc(NCc4cccc(F)c4)c3C#N)C2)cc1 299860930 JZFOSXPTKACJMD-UHFFFAOYSA-N 405.498 4.878 30 1 HJEF O=CC(C=O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1[N+](=O)[O-] 587261584 DXIBXRCSAOBBHH-UHFFFAOYSA-N 409.401 4.926 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891835 PTSYDCQNEOPXIM-UHFFFAOYSA-N 416.226 4.911 30 1 HJEF Cc1c(F)ccc2c1[C@](c1ccc(C#N)cc1)(c1cccc(CN3CC=CC3)c1)NCC2 962294209 AXFWDIGGVFGETA-NDEPHWFRSA-N 423.535 4.815 30 1 HJEF CC[C@H](C=CC(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CCO 2356358530 QUNWGHNYFLHDHO-LJQANCHMSA-N 418.574 4.759 30 1 HJEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@@]2(C)CC[C@@H]13 2356510466 AEPJQKVEJDKGIZ-SJJRLVBPSA-N 408.538 4.657 30 1 HJEF N#C[C@H]1[C@@H](c2ccccc2/C=C/c2ccccc2)[C@@H](CO)N1C(=O)Nc1ccccc1 95869419 RIQSGECPZUKUOJ-LLFGQQTGSA-N 409.489 4.741 30 1 HJEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(-c2ccccc2)c1 587878596 LRHQBDOGDMHDPM-UHFFFAOYSA-N 409.316 4.953 30 1 HJEF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(OCc2ccsc2C#N)cc1 963638440 UAFWWYHFPGNBPN-IZHWHUGBSA-N 420.534 4.840 30 1 HJEF CN(C)Cc1ccc(-c2cc(C#N)c(NCc3sccc3Cl)n3cnnc23)cc1 1857628133 UUYKTQMOXKPELI-UHFFFAOYSA-N 422.945 4.657 30 1 HJEF C[n+]1cccc2cc(/C=C3/CCC/C(=C/c4ccc5c(ccc[n+]5C)c4)C3=O)ccc21 64573396 IRLUVSVIVMYTAZ-GJEUYDLNSA-N 406.529 4.862 30 1 HJEF N#C[C@H](c1cccc(F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73334743 PSIURXYPZACJTK-HXUWFJFHSA-N 403.844 4.893 30 1 HJEF C=C1[C@@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]43C)(C2)[C@@H]1OC(=O)/C(C)=C\C 238770905 CSECYHNWAWCJBQ-RMOQFUOXSA-N 416.558 4.643 30 1 HJEF C=CCOc1cc(Br)ccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419858 UPSHOQSRPMSMNB-QRWLVFNGSA-N 401.256 4.511 30 1 HJEF N#Cc1c(-c2ccc(Br)o2)[nH]c2c1c(Br)cc1n[nH]cc12 587620873 IRFHVCRXJHTRSC-UHFFFAOYSA-N 406.037 4.701 30 1 HJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cccc(F)c1C#N 961779625 UOFIFQBJCQTMOS-QFIPXVFZSA-N 407.489 4.938 30 1 HJEF COc1ccc([C@@H](C#N)[C@H]2c3ccsc3CCN2Cc2cccnc2)cc1OC 962991640 DPBPVVARSWUXGM-AUSIDOKSSA-N 405.523 4.567 30 1 HJEF C=C1[C@H](OC(C)=O)C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 2356467850 HFWMKOLOEWLCQT-CUEOMIFHSA-N 422.562 4.759 30 1 HJEF C=CCN(C#N)c1nc(Cl)c(-c2c(F)cc(F)cc2F)c(NCC(F)(F)F)n1 28703518 BVBLIVMHCMUKKF-UHFFFAOYSA-N 421.732 4.662 30 1 HJEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O 49783959 VELCYHJGXHSUIL-UIFFHPIYSA-N 404.547 4.602 30 1 HJEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82158624 GMSORNXAHANSTF-MOPGFXCFSA-N 417.557 4.656 30 1 HJEF CCCCCCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C)c1 169317360 UEROKLPYXDOADX-HXUWFJFHSA-N 407.599 4.605 30 1 HJEF O=C1C(O)=C([C@H](c2ccccc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772605602 QQYUEVGUKGZPGT-IBGZPJMESA-N 424.408 4.522 30 1 HJEF C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc2cccc(O)c2n1 1772633556 ZAOLYIRFSLIUAV-UHFFFAOYSA-N 413.565 4.678 30 1 HJEF CC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(Br)c1 199727755 WHNAQBLVQLNKKO-IBGZPJMESA-N 415.356 4.744 30 3 HJEF COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(OC)c(OC)c3)c2)c(OC)c1 82149885 UMLCDOGGQYLZNQ-YRNVUSSQSA-N 419.477 4.866 30 1 HJEF CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1 84688691 GDCSGNPQQSANAH-QGZVFWFLSA-N 408.807 4.868 30 1 HJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(N(C)C)cc2)/C1=C(/O)OCCOC(C)C 103998018 NHXPEMJAWIYUQP-KEPZKYLNSA-N 412.530 4.529 30 1 HJEF CC(=O)/C([N+]#N)=C(\O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C 136879905 DVMVEWHUJOKRDX-PGRDOPGGSA-O 405.522 4.615 30 1 HJEF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2N1 587125503 GHGFLMMDOFILAE-QTTZVWFDSA-N 407.293 4.892 30 1 HJEF C=CCCOc1cc(Br)ccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587411528 DEFJJMHJHIRCHR-IIBYNOLFSA-N 415.283 4.901 30 1 HJEF O=N[C@@H]1CCCOc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884145 FAAUMZCCEAQDIN-LJQANCHMSA-N 417.292 4.684 30 1 HJEF Cc1ccc(C(=O)/C=C/c2nc3c(Br)cnc(Br)c3[nH]2)cc1 587968040 SEMHVJNHQUHDOD-VOTSOKGWSA-N 421.092 4.687 30 1 HJEF CC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@@H](OC(=O)c3ccccc3)C(C)(C)[C@@H]1C=C2 2356461818 VOWILMQVGCLYKV-NHCUHLMSSA-N 402.490 4.785 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O 14585995 ITJOJKQNAUALSC-GOSISDBHSA-N 422.477 4.580 30 1 HJEF biogenic CC1(C)CC(=O)C2=C(C1)NC(c1ncc(F)cc1F)=N[C@H]2c1ccc(F)cc1Cl 45390296 RINMHXVBPPTGII-SFHVURJKSA-N 419.834 4.887 30 1 HJEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccccc1O 53276416 BPMYZGVPTAKPRU-HLELUFFISA-N 404.595 4.989 30 1 HJEF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(C#N)cc3)c2cn1)c1ccc(F)cc1 205430582 SIQZTSCWRMEUPH-CYBMUJFWSA-N 400.417 4.518 30 1 HJEF COc1ccc(Cl)c2c1CCN[C@@]2(CC#N)c1cc(F)cc(Br)c1 963256876 GGRVOMTYVWYWHA-SFHVURJKSA-N 409.686 4.553 30 1 HJEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1CCC[C@H]3C1 2356368866 SSHLJPOBHJHZBS-FAEXGJMQSA-N 403.566 4.854 30 1 HJEF COC(=O)[C@H]1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 13491014 HXDZQIWCTXMQLS-QUMGSSFMSA-N 401.550 4.800 30 1 HJEF Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCC[C@@H](CN(C)C)C3=O)cc2)cc1 27308189 PVZXHBVVURMEIO-QDKYJHOKSA-N 403.522 4.928 30 1 HJEF 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C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)s2)c2ccc(Cl)cc12 1857570633 JWKOMTYIHHTXIR-YJBOKZPZSA-N 408.306 4.821 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C=C(C)C)[C@H]1OC(=O)C(C)=CC 2356482794 UNJLGZXKJQZIHO-VZGUXUKBSA-N 416.558 4.960 30 1 HJEF C=C[C@@](C)(CC/C=C(\C)CC[C@]1(C)C(C)=CCC[C@H]1C)S(=O)(=O)CCN=C(N)N 165698826 YAONXQHLTXQNBF-PKRGBGOQSA-N 423.667 4.509 30 1 HJEF C[C@]1(c2cccc(CCC=O)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569299 PWBDATDYMYPUNS-GBXCKJPGSA-N 406.409 4.540 30 1 HJEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1 587882604 HNCLCVDLTADYMI-UHFFFAOYSA-N 418.320 4.700 30 1 HJEF C=CCOc1cc(Cl)c([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1OCC 963612603 SUDAVEYXLCGWPF-PSLXWICFSA-N 417.933 4.944 30 1 HJEF CCCC/C=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)oc1=O 28456575 RUOQHXICUXBPJX-GZKYECCISA-N 417.502 4.974 30 1 HJEF C=C1/C(=C\C=C\[C@H]2CCC[C@@H]([C@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29243464 MKSMPEOACDRCMI-BOZAYGLVSA-N 400.603 4.784 30 1 HJEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1 113411487 ZJBXXVMCIQLEGD-SFTDATJTSA-N 424.544 4.645 30 1 HJEF C[C@]1(c2cc(F)cc(C(F)(F)F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962718786 WNDOSYHOSUBNTA-NVXWUHKLSA-N 405.313 4.754 30 1 HJEF N#Cc1c(CN2CCCC2)c([C@H]2c3c(F)cccc3C[C@H]3CCCN32)n2ccccc12 963096889 DYQIUXJCISFRLC-NIYFSFCBSA-N 414.528 4.656 30 1 HJEF COc1ccccc1N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CC#N)C=C2C)CC1 2356314566 VQOWQZHSJLVLRA-BHIFYINESA-N 409.574 4.502 30 1 HJEF Cc1cccc(Cc2nc(SC3CCCCC3)nc(N/N=C(/N)S)c2C)c1 29241523 QOUXMIFGCGZZGJ-UHFFFAOYSA-N 401.605 4.680 30 1 HJEF CCC[C@@H]1N=C(c2cc(C#N)ccn2)NC1(c1ccc(F)cc1)c1ccc(F)cc1 40423150 ZYAQGVAAYQRPEP-QFIPXVFZSA-N 402.448 4.694 30 1 HJEF CCc1nc(N2[C@@H](C#N)[C@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2CO)sc1C 95869433 DEBGELUMLFTWCB-FKBYEOEOSA-N 407.514 4.677 30 1 HJEF C=CCOc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598757 VDEMPWHDAYRDLO-RDPSFJRHSA-N 404.418 4.669 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2Br)N1 587676042 DVILLNFUFJIRRM-HUTHGQBESA-N 424.111 4.846 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1CC(F)(F)F 587892792 MWXZRUCJNZBYAV-UHFFFAOYSA-N 418.217 4.948 30 1 HJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CCC#N)c1ccco1 963841891 SAJBDYDMLIEWSZ-KOSHJBKYSA-N 424.497 4.772 30 1 HJEF CC1(C)O[C@H]1C=C[C@@]1(C)C=Cc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1 2356455462 UQVWHSSJADNMTJ-WIOPSUGQSA-N 422.477 4.517 30 1 HJEF C=C(C(=O)O)[C@@H]1CC[C@H](CC[C@@H](O)[C@@](C)(O)CCC=C(C)CCC=C(C)C)CO1 2356629437 DRVOADYVGBHVDL-GBAAUQCPSA-N 408.579 4.787 30 1 HJEF N#CC[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 13802214 LVLOOFKQMMPSED-QHCPKHFHSA-N 407.945 4.779 30 1 HJEF CN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/[C@@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 27885783 PFJWZQPRTBISOJ-ONVSDEBKSA-N 414.550 4.658 30 1 HJEF COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3ccc(Cl)cc3)c2C#N)cc1 40848234 HDVFJHWVTFNAQE-UHFFFAOYSA-N 420.881 4.665 30 1 HJEF 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C=CCn1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21 587759448 UCWJDLSGRAHABP-BLVKFPJESA-N 400.295 4.748 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1Oc1ccccc1 587880554 QZABEPVRWNMYSN-UHFFFAOYSA-N 411.288 4.891 30 1 HJEF N#Cc1ccc2oc([C@]3(c4ccc(F)cc4)NCCc4nc5ccccn5c43)cc2c1 962988352 NLICLMROOMGHDB-VWLOTQADSA-N 408.436 4.529 30 1 HJEF Cc1ccc([C@@]2(c3cccc(C#N)c3)c3cccc(Br)c3CCN2C)cn1 963289405 MBXZPEDWLDBXNL-QHCPKHFHSA-N 418.338 4.804 30 1 HJEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 1857543940 SDEYAASLLPDMRO-CBFMJHRQSA-N 421.324 4.808 30 1 HJEF C=CCC[C@](C)(C=C)c1ccc2c3c(c[nH]c13)C[C@H](COC)NC(=O)[C@@H](C(C)C)N2C 2356871408 YALMHTJLWDGANA-OXTYCOSGSA-N 423.601 4.726 30 1 HJEF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCC#N 4213939 JEBFEYUJPJYVEE-MSOLQXFVSA-N 424.314 4.632 30 1 HJEF CCN(CC)CCNc1cc(-c2cccc(F)c2)c(C#N)c2nc3ccccc3n12 72108522 OVJQZARDKZFWLP-UHFFFAOYSA-N 401.489 4.919 30 1 HJEF C=CCc1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587170248 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CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(C(F)(F)F)ccc2S1(=O)=O 38143021 ZGBFGBUJYMCPHH-INIZCTEOSA-N 421.481 4.674 30 3 HJEF CC1=C2CCc3cc(C(=O)Oc4ccccc4C(F)(F)F)ccc3N2CCC1=O 28354201 DAGWKOLJZZOYTF-UHFFFAOYSA-N 401.384 4.924 30 1 HJEF N#Cc1ccc(CN2CC[C@H](Oc3ccc(NC(=O)c4cccs4)cc3)C2)cc1 84835288 HNJWVUFNADSGBY-NRFANRHFSA-N 403.507 4.525 30 1 HJEF CC(C)(C)OC(=O)N1CCc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@@H]1CC=O 95554912 ONSQNELDKKUDIQ-SFHVURJKSA-N 414.502 4.848 30 1 HJEF C=CCOc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587803031 VMMHPNUFWPDKKV-HXPMCKFVSA-N 406.295 4.785 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(Br)c1C 587910556 HURSUYBMEYXZLD-UHFFFAOYSA-N 415.512 4.977 30 1 HJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)C[C@@H](C)CC(C)(C)C 82064992 MITSDKAUZNKKBE-NRSPTQNISA-N 415.578 4.798 30 1 HJEF C=CCN(C)c1nc(NC[C@H](C)c2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067296 VBPZFSSARGMRCG-KRWDZBQOSA-N 405.502 4.510 30 1 HJEF CC(C)(C)c1ccc([C@H](O)c2nc(/C(O)=N/c3ccc4c(c3)OCO4)cs2)cc1 82083726 SQPWJGGAAYTULR-IBGZPJMESA-N 410.495 4.887 30 1 HJEF C=CCOc1ccc(C/N=N/c2ncnc3c2cnn3-c2cccc(OC)c2)cc1 169685265 TUFQFUDQURCFLK-IMVLJIQESA-N 400.442 4.673 30 1 HJEF C#CCOc1cccc(Cl)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587694194 OYMGGBFGZKBVEK-NSPYISDASA-N 408.698 4.877 30 1 HJEF C=CCc1c(O)ccc2c1[C@@]1(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587832008 IVYUBVGKBKLLEU-QKVFXAPYSA-N 402.307 4.746 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(CN(C)C(=O)OC(C)(C)C)c1O 587899512 DQJNEBJRZBBBSS-UHFFFAOYSA-N 401.890 4.821 30 1 HJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2cc(C#N)c[nH]2)(C(Cl)(Cl)Cl)N1 962947686 OADHBJSEJDIVFH-KZULUSFZSA-N 407.732 4.906 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC1OCCO1)C1CCCC1 963197775 ZWTUOUQWNUFDRO-RSXGOPAZSA-N 402.538 4.958 30 1 HJEF CC1=NN(c2ccc(Br)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1cccc(C)c1 1857570531 HKUYWPOJOUXZAR-QFIPXVFZSA-N 421.294 4.689 30 1 HJEF C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccccc1 263592134 RKLPYAUTIVQHDN-GQOJFKQTSA-N 409.536 4.855 30 3 HJEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2 42878462 QVCTUHPLHIIYHT-UHFFFAOYSA-N 419.484 4.824 30 1 HJEF O=C(CCCCCCC(=O)Nc1ccccc1)NOC(=O)c1csc(=S)s1 49802691 YJEUTZGFMDZKJK-UHFFFAOYSA-N 424.569 4.706 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(CCN2C(=O)c3ccccc3C2=O)c1 587904799 XRVFXZRDRYHSFU-UHFFFAOYSA-N 415.876 4.587 30 1 HJEF N#Cc1ccccc1N=c1nc2ccc(-c3ccc(NC(=O)CCC4CC4)cc3)cn2[nH]1 1911572305 VEQPVTZSIODMFF-UHFFFAOYSA-N 422.492 4.562 30 1 HJEF Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\Nc1cccc(C(=O)O)c1 13146976 MBANIHBUPRBSDA-VROXFSQNSA-N 422.794 4.997 30 1 HJEF COc1ccc(-c2cc(-c3c[nH]c4ccc(F)cc34)nc(N)c2C#N)c(OC)c1OC 72176934 NMQXTXZQWKXUCO-UHFFFAOYSA-N 418.428 4.516 30 1 HJEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(C=C(F)C(=N)N2)C2(CCC(OC)CC2)C3)c1 96916933 FQNMTDWTQKFWEO-FNEQHPHYSA-N 415.512 4.881 30 1 HJEF C/C(=N/NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 103204336 FTZXWYXBACLBNQ-MOHJPFBDSA-N 418.522 4.896 30 1 HJEF CC(C)=CC(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238781232 ZDKCXNNOQGBPAU-VNDTUPJBSA-N 414.542 4.570 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccccc2Cl)c1 587885471 JWKYPURRFCYVBW-UHFFFAOYSA-N 418.711 4.543 30 1 HJEF C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4c5c([nH]c6ccccc56)C[C@]43C)C2=C[C@@H]1O 2356718449 WHBHNFDFPCYJCA-PRVRNAKVSA-N 419.565 4.770 30 1 HJEF N#Cc1c(CN2CCCC2)c([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)n2ccccc12 963096895 DYQIUXJCISFRLC-SIBVEZHUSA-N 414.528 4.656 30 1 HJEF C#CCCCCC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963138649 JXUXXIIXALAVQP-QFIPXVFZSA-N 406.526 4.609 30 1 HJEF COc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc2c1OCCO2 963193879 MFLLZYPPLVWXMY-RDGATRHJSA-N 412.489 4.679 30 1 HJEF Cn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/N=C/c1ccc(C(F)(F)F)cc1 1857655218 JFBBVGJTQZHFEB-FUGLAMTBSA-N 406.389 4.615 30 1 HJEF COC(=O)CCC(=O)OC[C@@]12CC[C@H]3[C@](CC[C@H]4C(C)(C)CCC[C@]43C)(C1)[C@@H]1O[C@@H]12 2356389064 FTUIOVKKLXDJFM-OTCVGRNYSA-N 418.574 4.663 30 1 HJEF CCCC#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)cs1 28641577 UGWHGJOPTDAWEZ-UHFFFAOYSA-N 416.594 4.608 30 1 HJEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1cccc(/N=N/c2ccccc2)c1)C(C)C 28651921 IGNYVABQSQGYGN-HCNWAXQFSA-N 422.529 4.586 30 1 HJEF CCCCCCCCCCCC[C@@H](C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 34801933 ZGEUEQMPAIUHSM-FQEVSTJZSA-N 413.580 4.654 30 1 HJEF CCCN(Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12)[C@H](C)CC 136855297 BIZZMSZYHRJMCB-IENJSVCTSA-N 406.530 4.530 30 1 HJEF C=C(NCc1ccc(C)cc1)c1c(/C=C2/C(=O)ON=C2C)c2cc(F)ccc2n1C 474609026 NTNIUHZZFHOWHI-XDHOZWIPSA-N 403.457 4.702 30 1 HJEF O=[N+]([O-])c1ccc(NN=C(CN2[CH]C=CC=C2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 2356833310 KEKVSTCBVSWEDK-UHFFFAOYSA-N 412.813 4.520 30 1 HJEF CCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O 38143030 FGLLVTFZAGSNMV-HNNXBMFYSA-N 407.454 4.586 30 3 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403507 CKIDATLRUHCUAK-VUDBXFIESA-N 400.607 4.502 30 1 HJEF C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@]2(O)OC 85546390 YWMYPZNUENVTCK-DNRSQYFGSA-N 406.522 4.888 30 1 HJEF biogenic,in-vitro CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C#N)s1 95605230 BCKLVLDQAAHMQR-UHFFFAOYSA-N 405.531 4.556 30 1 HJEF CN(CCc1nc2cccc(C#N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194372 QGJYDVHGAZZQQR-UHFFFAOYSA-N 422.488 4.858 30 1 HJEF C=CCO[C@H](C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884855 QVZKXSDGOQRJJD-MRXNPFEDSA-N 402.321 4.967 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F 587914510 HTICUNPYSXYTAV-UHFFFAOYSA-N 421.762 4.861 30 1 HJEF COc1ccc(Cl)cc1C#CCc1cc(F)cc(I)c1 587917428 JTFOQMUYWMWUOT-UHFFFAOYSA-N 400.618 4.687 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356565215 SCDIIKOGQOUENK-WIALBUEPSA-N 416.558 4.650 30 1 HJEF CCCc1nc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)nn1-c1ccccc1F 587156486 ORONXDTZZLXHOL-UHFFFAOYSA-N 414.366 4.793 30 1 HJEF C#C[C@@]1(c2ccc(Br)cc2F)CC(=O)c2ccc(O)c(CCC)c2O1 587466611 MOWAPAAZAMHPRN-FQEVSTJZSA-N 403.247 4.740 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C(C)=CC)[C@H]2C)[C@H](OC(=O)C(C)=CC)C1=O 2356472297 QTZULONSECXBEU-YRHLWPKQSA-N 416.558 4.960 30 1 HJEF C=CCC[C@](C)(C=C)c1ccc2c3c(c[nH]c13)C[C@H](COC)NC(=O)[C@H](C(C)C)N2C 2356871407 YALMHTJLWDGANA-LUPFDQBXSA-N 423.601 4.726 30 1 HJEF O=c1cc(C(F)(F)F)c2cc(N(CCC(F)(F)F)CC(F)(F)F)ccc2[nH]1 14968449 JKCIMYYCDWBLIR-UHFFFAOYSA-N 406.248 4.868 30 1 HJEF CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)o2)cc1C(F)(F)F 103238224 GYNBJCQLJAKOGN-IBGZPJMESA-N 415.456 4.661 30 1 HJEF CCCCCCCC[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]13 169311726 IOWGUCNCFDJNFD-XOEIZGHRSA-N 411.586 4.910 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C\C/C=C(\C)[C@@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 169321087 VEMVDCAUWIBDLU-NCWQIFEGSA-N 404.547 4.818 30 1 HJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587699558 XPEMVCICACQUGI-JEOXALJRSA-N 408.698 4.877 30 1 HJEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(-c5ccccc5)cc4)ncnc32)c1 14946197 LQRTWPOKVJKURL-RWPZCVJISA-N 420.476 4.937 30 1 HJEF C=CCNC(=O)[C@@](C)(c1ccccc1)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28953275 ULSWFQLVMUMTFC-RXFWQSSRSA-N 413.521 4.503 30 1 HJEF C/C(=N\O)[C@@H](CN1CCCCC1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807331 FKYUHONBQGFIIV-IHFQNGIZSA-N 420.509 4.583 30 1 HJEF O=C(c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)cc1)N1CCC[C@@H](CO)C1 96927968 SEJBAZTZAGQTTM-HSZRJFAPSA-N 411.501 4.723 30 1 HJEF N#Cc1ccccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576835 KTCFUYDUNFHEFJ-WIOPSUGQSA-N 408.413 4.757 30 1 HJEF COc1c(F)ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587891713 FEDRKTMEYTWOCB-UHFFFAOYSA-N 414.691 4.699 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1S 587893125 MILULLLVOPCYNU-UHFFFAOYSA-N 402.705 4.785 30 1 HJEF COc1ccc(Cl)cc1C#CCc1ccc(I)c(F)c1 587917781 SXVXDTONIAGSDL-UHFFFAOYSA-N 400.618 4.687 30 1 HJEF O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 1857606508 HVDUAJARAKPJLP-RHOWTMNOSA-N 414.505 4.778 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C=C(C)CC[C@@H]1OC(C)=O)[C@H](C(C)C)CC[C@]2(C)O 2356654100 NSZIXPZUGSDDAQ-ZYODCECPSA-N 406.563 4.586 30 1 HJEF CC=C(C)C(=O)NC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)NC)[C@@]4(C)CC[C@@H]32)C1=O 2356673375 LRFXJBOQCHWLNK-KXUYVZPXSA-N 424.629 4.929 30 1 HJEF CC(C)=CCc1cc(C(=O)C=Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)c(O)cc1O 2356725801 UFGOTHBEJYNZPO-XMMPIXPASA-N 408.494 4.577 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C(C)=CC)CC[C@H]2[C@@H](OC(=O)C=C(C)C)C1=O 2356738460 PRPHOIJGTAGZKE-QBLAJBAFSA-N 416.558 4.960 30 1 HJEF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN(C)CCC#N)C=C3C)o2)cc1 2356742024 MDTAKWQDZNHLQI-QZNHQXDQSA-N 422.573 4.988 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403503 CKIDATLRUHCUAK-GBEYLHAMSA-N 400.607 4.502 30 1 HJEF CC(C)(C)c1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1 36381202 MXDRKMULOUIJHU-UHFFFAOYSA-N 412.145 4.680 30 1 HJEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1Br 45245315 YPFKFCYRIBUKMO-UHFFFAOYSA-N 417.234 4.976 30 1 HJEF N#Cc1ccc(-c2oc3cc(OCc4ccc(Cl)cc4)cc(O)c3c(=O)c2O)cc1 64549106 UHVGXSURQLRQLL-UHFFFAOYSA-N 419.820 4.975 30 1 HJEF N#CC[C@@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552904 DDIYXMCNXVQRIM-KNQAVFIVSA-N 409.800 4.955 30 1 HJEF O=Cc1ccc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2)cc1 587890007 KIPSANFVIXCRMN-UHFFFAOYSA-N 423.299 4.578 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C2CCCCC2)c(C(=O)O)c1 587902196 NRGVUBQYDMYXEJ-UHFFFAOYSA-N 411.885 4.965 30 1 HJEF CCc1sc(-c2nnc(S)n2CC)cc1C#Cc1cc(Cl)ccc1OC 587919102 SBKFADBMTQULKT-UHFFFAOYSA-N 403.960 4.939 30 1 HJEF CN(C)c1ccc([C@H]2OC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 43120912 MSXGTYHENMHFRJ-XCEQJGIUSA-N 407.554 4.597 30 1 HJEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCC2)cc1Cl 58575322 CRYDENMXDBTLTA-UGKGYDQZSA-N 405.885 4.865 30 1 HJEF Cc1cc(C[C@H](CCCCN[C@H](C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F 84603855 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DPPFQHISSOGLQW-DMIPOTRWSA-N 401.530 4.879 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc3cc(Br)ccc3o1)O2 587371348 KMKKHTHGQCQPTM-HXUWFJFHSA-N 411.255 4.860 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)ccc2C#N)N1 587679723 NQIIRWDSQPNVKD-XLFHBGCDSA-N 424.111 4.846 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccc3ccccc3n2)N1 587780067 YCBSMECQECYQOB-RWCMSOCESA-N 413.290 4.694 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccc(Cl)cc2cn1 587889292 IMLGMVBGRODYDY-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O[C@H](CO)COC(C)=O 2356484729 GDLNVLRBWGTNDA-NMOFPLQQSA-N 420.590 4.979 30 1 HJEF C=CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587411631 FQONQCXXDUXKFX-JLTOFOAXSA-N 401.256 4.511 30 1 HJEF CC(C)(C)/C(Br)=C\C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874821 HOIAPRXLOVDEGJ-GIDUJCDVSA-N 403.147 4.980 30 1 HJEF Cc1ccc(C)c(-c2ncncc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880625 UXZLAORSVDFFNM-UHFFFAOYSA-N 424.331 4.778 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(C(O)=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 2356726778 VYEJOOFTJRPOCV-NRFANRHFSA-N 424.493 4.573 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 14780722 ZDJNKVKJBADENN-KXOMFBTKSA-N 408.494 4.688 30 1 HJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)CC2 101147442 ATLSVLPVZPFHBU-PMPAJYIOSA-N 413.565 4.695 30 1 HJEF C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 103105479 DTXXSJZBSTYZKE-LOHLIXHQSA-N 418.618 4.694 30 1 HJEF COC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)C=C1C(C)(C)C 587352994 PWBVPMGFNXIWNA-DHLKQENFSA-N 422.452 4.715 30 1 HJEF CCCN1[C@H](C)Cc2ccccc2[C@]12CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc12 963238251 ZVGKONPHTWBZQV-WINIVTDRSA-N 417.402 4.832 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCCC(C)(C)O)[C@H](C)C1=O 2356551906 WUMLOGXKIKNTPT-QKNQBKEWSA-N 408.579 4.691 30 1 HJEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)CC[C@H](C)C=C[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 2356793162 KGOHRFWDSNAVQW-HBSJLHEPSA-N 406.563 4.826 30 1 HJEF Cc1ccccc1[C@@H]1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c31)c1ccccc1C2=O 104142244 FBVUSNSQWKGLBV-HXUWFJFHSA-N 405.457 4.639 30 3 HJEF O=C(c1c[nH]c2cc(C#Cc3ccccc3)ccc12)[C@@H]1CS[C@H](c2cccnc2)N1 13737464 FWAIYMYLLBTBRQ-UKILVPOCSA-N 409.514 4.549 30 1 HJEF CO[C@]12CCCCCCCCC[C@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)C 40475240 VEMUKSACYPYSKJ-MWLTUSQVSA-N 416.606 4.773 30 1 HJEF C=CCn1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21 587759454 UCWJDLSGRAHABP-HXPMCKFVSA-N 400.295 4.748 30 1 HJEF CCCCCCC[C@]1(c2ncco2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962649611 YAQYGCNVWMFWBS-JWQCQUIFSA-N 421.541 4.926 30 1 HJEF NC(N)=NC(=O)Cn1c(-c2ccccc2Cl)ccc1-c1cc(Cl)ccc1Cl 29039651 WWVSDRDSGFZBLX-UHFFFAOYSA-N 421.715 4.582 30 1 HJEF C=CCN(C)c1nc(NCc2ccc(Cl)cc2)nc(Oc2ccc(OC)cc2)n1 82066347 GBOQGGCSSPUZSW-UHFFFAOYSA-N 411.893 4.560 30 1 HJEF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2/C(=C\C=C3/C[C@@H](O)C[C@H](O)C3=O)CCC[C@]12C 101001516 PJIZNSSQDUHDKW-RFBRXAQNSA-N 418.618 4.718 30 1 HJEF C=CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 1857552667 DMQCKSJVGQRONH-CCEZHUSRSA-N 405.457 4.993 30 1 HJEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C 2356482541 OSUQJZPFCHSPCR-KAPXATSMSA-N 414.498 4.875 30 1 HJEF COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3cccc(Br)c3)c2cc1OC 28952974 VEKGKQDLGQZPEO-MAUKXSAKSA-N 424.298 4.854 30 1 HJEF COc1ccc(/C=C/C(=O)c2ccc3c(c2)CN(c2ccc(OC)cc2)CO3)cc1 103290826 MQBMGJCEPAHZKM-WLRTZDKTSA-N 401.462 4.956 30 1 HJEF CC(=O)C1=CC[C@@H]2[C@](C)(C(=O)C[C@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@]32CO)[C@H]1C=O 238748825 DTBKRPGPPWHXPW-AGWALDLTSA-N 414.586 4.537 30 1 HJEF C=C(C)[C@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3O)cc(O)c2O1 299829225 UFDNFFZNZOJGOK-XRLJSCNCSA-N 422.477 4.581 30 1 HJEF C#CCOc1ccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)cc1 587564139 OZGMKDSIKJZPMU-UHFFFAOYSA-N 411.177 4.903 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1C(F)(F)F 587891851 QDUZGTQUWXAUNR-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF C[C@]12C=CC(=O)C(OC(=O)c3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 1857579327 VCYOYFRMYVFYJZ-LWKKZUAWSA-N 402.490 4.824 30 1 HJEF C=C(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1 14713386 WVCACLYXUHSEMC-CUQKIBHBSA-N 422.477 4.581 30 1 HJEF O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1ccccc1NC3=NCc1ccccc1 36383090 VTOZOTDZOFOLQN-WNBHKESASA-N 414.553 4.673 30 1 HJEF CCS(=O)(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12 73162738 AESIBUVQZKYWBB-UHFFFAOYSA-N 402.475 4.873 30 1 HJEF C#CCOc1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541031 DAVWBFAMYLCGGD-NFBKMPQASA-N 406.821 4.761 30 1 HJEF COc1cc(C#N)ccc1OCC[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961613403 HPBXBRWTAXLSRB-GOSISDBHSA-N 413.315 4.518 30 1 HJEF Cc1cc(N2CCN(CC=Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 1857621627 DURCHPTVCBHZIT-UHFFFAOYSA-N 407.521 4.503 30 1 HJEF N#Cc1ccc(NC(=O)O[C@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2[C@H]3Cc2ccccc2)cc1 263591005 YAIIMLKCNINXPF-DLCDSXJVSA-N 415.537 4.981 30 3 HJEF O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2cccc(OC3CCCC3)c2)cc1)NO 59284366 ZKQUPQJRDSOURZ-GATDWBHXSA-N 418.537 4.819 30 1 HJEF CC1(C)COc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2OC1 587888703 QQISJWVHNYVAHH-UHFFFAOYSA-N 418.320 4.501 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2sc(Cl)nc2c1 587899277 ZWVJPFKTQYUTRN-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF C[C@]1(/C=C2/Nc3ccccc3NC2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193842 LXOZBUHMPUGNGS-GEYYJOTKSA-N 420.516 4.973 30 1 HJEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12 1857578141 GPJNTPRAIVNMNT-ICSRJNTNSA-N 402.277 4.759 30 1 HJEF C=C1/C(=C\C=C\[C@@H]2CCC[C@H]([C@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29243458 MKSMPEOACDRCMI-RTRKUWNWSA-N 400.603 4.784 30 1 HJEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Br)cc2)[C@@H]1n1ccnc1 66112716 ZOOYERPHSQEHBD-KEVKDDMLSA-N 412.287 4.589 30 1 HJEF CCCC[C@H](CC)[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065000 UEGKKXADBIPSAT-ACRUOGEOSA-N 401.551 4.552 30 1 HJEF O=C(O)c1coc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1 96272601 DRSDYNVBKSOUFX-IWIPYMOSSA-N 404.451 4.802 30 1 HJEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 238783758 YDTFPJLCEUJNLZ-KJIUCCKKSA-N 424.493 4.716 30 1 HJEF N#Cc1ccc2c(c1)/C(=N\OCc1ccccc1)C(c1c[nH]c3ccc(C#N)cc13)=N2 299856629 CYVACOCOWABJNB-QCWLDUFUSA-N 401.429 4.967 30 1 HJEF N#Cc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(F)c1 1857544178 CBRAVPDBIXRCFD-UHFFFAOYSA-N 415.512 4.641 30 1 HJEF CC(=O)OCC1=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2C1=O 2356651721 ZNJXRPDYPGYTCI-DNQXCXABSA-N 400.515 4.575 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@]321 256315240 OQMUOVSEPOBWMK-GQNNQDQMSA-N 422.521 4.893 30 3 HJEF in-vitro C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C\C(=C)CCNC(=O)OC)n1 17215552 WOVFSYAJXQSJES-OEKGKEFLSA-N 404.576 4.705 30 1 HJEF FC(F)(F)c1cc([C@@H]2O[C@@H]2[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 29552724 ULQXWFRAVJRTJG-XDNAFOTISA-N 417.349 4.894 30 1 HJEF C=CCOc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 143028594 KGYIMWZSFKNVFL-UHFFFAOYSA-N 409.493 4.951 30 1 HJEF CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)(C)C 143589197 LXYBOYMSYIWYMJ-VAWYXSNFSA-N 414.594 4.844 30 1 HJEF C=C[C@@H]1C[N@+]2(c3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253634209 DPPFQHISSOGLQW-JIVWHUQLSA-N 401.530 4.879 30 1 HJEF C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543262 BLESFNYBYPQHTO-IUODEOHRSA-N 424.268 4.945 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2Br)N1 587676046 DVILLNFUFJIRRM-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@H](C(C)(C)O)[C@]2(C)C=C[C@H](C)[C@H]2CCCC[C@@H]1OC(C)=O 13452284 FPDBZZRHDYPKNO-FFTFEGIBSA-N 406.563 4.586 30 1 HJEF biogenic C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(C(=O)Nc1cccc(C#N)c1)CC3 13817574 HKVGNLHGQBWJCK-KRWDZBQOSA-N 424.504 4.672 30 1 HJEF CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@H](CC(C)C)[C@H]1OC 43989667 SWENADCQQLZHMU-RMRNXIRCSA-N 408.579 4.706 30 1 HJEF CC(/C=C/C(=O)NO)=C\[C@H](C)Oc1ccc(-c2ccc(Br)cc2)cc1 66100933 HULMRKHAIPXADR-JWTANBAASA-N 402.288 4.891 30 1 HJEF COc1ccc(N2C=C(c3ccccc3)[C@@H]3C(N/N=C/c4ccccc4)=NC=N[C@H]32)cc1 98083197 SYMMBWABVLHZPK-FWMHORCBSA-N 421.504 4.563 30 1 HJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2 100963936 QCUYPKBVNBHYOZ-QRTMHTFLSA-N 412.537 4.734 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)c(C#N)c2)N1 587681386 WYTFFGCUGLKZNV-XYZCENFISA-N 424.111 4.846 30 1 HJEF O=Cc1sc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587898757 MIPVSUNIEOJKDD-UHFFFAOYSA-N 402.302 4.731 30 1 HJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)C(=O)NO)C1 1857637964 KNEDAXOYKUEVIX-GTSAMIDLSA-N 403.563 4.639 30 1 HJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)C(=O)CC 2356677011 CNANVYFHRUYPAQ-GQOSGGERSA-N 406.607 4.762 30 1 HJEF C[C@@]12CC3CC(/N=C(\N)Nc4ccccc4I)(C1)C[C@](C)(C3)C2 26487628 OGAVVWZTKYWFNT-DFDFAMMDSA-N 423.342 4.767 30 1 HJEF CCCCCCc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880421 LGRPPKBUZXUJNI-UHFFFAOYSA-N 404.341 4.617 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(I)cc2c1 587917289 GDVLRMCJPQLSHO-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cnc(Cc2ccc(F)cc2)nc1 587944500 DEQUYWXPMDGDGW-UHFFFAOYSA-N 401.441 4.935 30 1 HJEF N#Cc1ccc(-c2cccc([C@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c2)cc1O 962770797 TYAMBLUOLCPUGH-IFMALSPDSA-N 422.406 4.666 30 1 HJEF CC1=CC(=O)[C@H]2[C@H]3[C@H]1[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@H](OC(=O)CC(C)C)C3(C)C 2356497812 ZWWVWQYWISYRIM-HKSPOKLNSA-N 418.574 4.730 30 1 HJEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NCC 43278920 PGEGMLCBDNJPND-YIVRLKKSSA-N 407.532 4.692 30 1 HJEF CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)P(=O)(O)O 49888663 CFHXNPDUGOCYSN-FQEVSTJZSA-N 407.532 4.860 30 1 HJEF N#C[C@@H](c1ccc(F)cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73417867 OYKPXRZIRYVKNT-FQEVSTJZSA-N 403.844 4.893 30 1 HJEF C=C(C)CN(CC)c1nc(NCc2ccccc2C)nc(Oc2ccc(OC)cc2)n1 82065844 SREYLHGBTYAZAD-UHFFFAOYSA-N 419.529 4.995 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 100823688 JVKGUKYXQMTNOK-AAGTZVQDSA-N 406.563 4.730 30 1 HJEF endogenous,in-man CO[C@@H](c1cc(C)no1)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 103168592 RCLSEJJLEHEOKZ-HSZRJFAPSA-N 414.421 4.965 30 1 HJEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)c2c(F)cccc21 204984471 KDGPTLPOMGVKTI-LTVJGXQLSA-N 414.524 4.681 30 1 HJEF COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356395435 QRSIMILNWXMWQO-ZMHRADAESA-N 400.559 4.903 30 1 HJEF Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@@H]3c1cccc(Cl)c1Cl 45321632 PRTAYUOEAFHVKL-SECBINFHSA-N 403.294 4.840 30 1 HJEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149957148 XZYKBPRHUBDEND-SFHVURJKSA-N 415.537 4.560 30 1 HJEF CCN1CC2=C(C1=O)[C@@H](c1ccc(-c3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 299861527 IJNSIFCYCVHDCA-QHCPKHFHSA-N 412.533 4.800 30 1 HJEF Fc1c(F)c(F)c(/C=C\c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(F)c1F 587134444 LNMLZVPGIYOQDS-UPHRSURJSA-N 414.643 4.843 30 1 HJEF CCCN[C@H](C)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879347 BURZPAFLRGUOIV-MRXNPFEDSA-N 403.353 4.764 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(Cl)cc2c1 587888936 SNIXEWOTXSZAMO-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF CCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1I 587917154 CIPPQSXQRDBBET-UHFFFAOYSA-N 412.654 4.752 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(NC[C@@H]3CCCO3)n2)cc1 587921128 UGGAZPYSZCVSSX-FQEVSTJZSA-N 424.953 5.463 30 1 HJEF COc1cccc(C#Cc2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1 82082459 BDRYEHCCNBXWMK-UHFFFAOYSA-N 409.367 4.703 30 3 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1ccc(Cl)cc1 587888541 MXFILKNRLQXHPT-UHFFFAOYSA-N 418.711 4.747 30 1 HJEF N#C[C@@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@@]21c2c(F)cccc2C[C@@H]2CCCN21 963093345 BLTPXPJLEHOUII-XYYTWLRXSA-N 401.529 4.618 30 1 HJEF C#CCOc1ccc(-c2cc(OC)c(-c3ccc(O)cc3)c(OCC#C)c2OC)cc1 1857760593 IAVIZSPWMFZZOH-UHFFFAOYSA-N 414.457 4.767 30 1 HJEF CC(C)=C1NC(=O)C(C(C[C@H](C[C@H](C)O)Nc2ccccc2)=Nc2ccccc2)=C1O 2356574735 LQVVUVSMCUMJAP-PXNSSMCTSA-N 419.525 4.637 30 1 HJEF CSc1ccc(-c2nc(C)sc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28898059 MBVPXUZJUNQONX-HOTGVXAUSA-N 421.538 4.999 30 1 HJEF COc1noc2c(C)cc(/C(=C\CCc3nnc(C)o3)c3cccc(C#N)c3)cc12 29129154 AHSUAILGPAEYMM-UWVJOHFNSA-N 400.438 4.772 30 1 HJEF CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2Cl)c(Cl)s1)C(=O)NCC#N 82065584 LBUDBEGFQRIZFM-HNNXBMFYSA-N 424.353 4.506 30 1 HJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O 101627812 RPELVXYMTCBSRE-PAYQVUOSSA-N 407.466 4.800 30 1 HJEF CO[C@H]1CC[C@H]2[C@@H]3O[C@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 195367378 IWSYWYWEJDKUCG-CBDGPWALSA-N 412.570 4.996 30 1 HJEF C=CCn1c2ccccc2n2nc(C)c([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c12 587396164 XCVCLMYQNNOKQO-DEOSSOPVSA-N 400.482 4.555 30 1 HJEF N#Cc1c(N)nc(SCc2cccnc2)c(C#N)c1-c1ccc(OCC2CC2)cc1 1857763924 TZCJTTSIIJEDBO-UHFFFAOYSA-N 413.506 4.550 30 1 HJEF CCOC(OCC)c1ccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)cc1 84691008 LSCDTDKBOOFVTK-ZMOGYAJESA-N 407.470 4.790 30 1 HJEF C/C=C(/C)C(=O)O[C@H]1C[C@H](OC(=O)/C(C)=C/C)C(C)(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]13C 238780668 GXMVUJPIUWLNDG-QNZVAHQFSA-N 414.542 4.570 30 1 HJEF Fc1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2cc1-n1cccn1 586908637 CMMOLFXVYJVBOG-HSZRJFAPSA-N 410.493 4.537 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(-c3ccccc3F)c1C)O2 587386723 WOZPTFDPFDVUKC-DEOSSOPVSA-N 403.457 4.898 30 1 HJEF Cc1[nH]c2ccccc2c1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589408 OGZIDGMSTNFFBE-RCZVLFRGSA-N 410.429 4.953 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(I)cnc12 587917535 MCGWBRNBBRIFGC-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF Cc1ccc(Cn2cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)nn2)cc1 963194065 SLRKZHICLYFNKL-SVBPBHIXSA-N 419.532 4.847 30 1 HJEF CC(C)OC(=O)Nc1ccc2c(c1)[C@H](NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2 1772590922 YDRPHQYWZAUDOG-LJQANCHMSA-N 422.485 4.939 30 1 HJEF COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C)=C(C)C1=O 2356334362 FGNQCSVHEUANOF-IBGZPJMESA-N 402.531 4.739 30 1 HJEF CCC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)N(CC)CC)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 26470814 JUWFKXUAXIZLAM-KRZPNNLXSA-N 400.607 4.550 30 1 HJEF CC[C@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27215735 DUBHNQVGESAENE-FMJOXNTOSA-N 420.638 4.529 30 1 HJEF C[C@@H](COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)Cc1ccccc1 27994519 CQHGDYAEWOWIDF-FRQJIFLKSA-N 405.450 4.590 30 1 HJEF Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(C#N)cc1)C2=O 34804227 VPGYQTGJKYIUMA-UHFFFAOYSA-N 423.303 4.855 30 1 HJEF CCO[C@H](C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 45371595 PUDJKYKRVYFYJU-FCIGGOILSA-N 412.482 4.769 30 1 HJEF O=C1CCCC2=C1[C@@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)c1cn[nH]c1N2 118046375 XQCCXUSQVVZKFO-GOSISDBHSA-N 403.467 4.595 30 1 HJEF CC(C)CC[C@@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253638171 NKCUCWKVCBHCJC-FDETUMAASA-N 402.575 4.708 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=CC(=O)c1ccccc12 587706205 PEKGDBDEEJJVMI-APBUJDDRSA-N 406.682 4.685 30 1 HJEF O=C(O)CCCCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883145 YMTQPTQXOJCQER-UHFFFAOYSA-N 418.320 4.501 30 1 HJEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2)c1 1857600631 XZKNWZIKSNAUIS-UHFFFAOYSA-N 401.256 4.776 30 1 HJEF CC(C)=CCc1cc(C=CC(=O)c2cc(C[C@H]3OC3(C)C)c(O)cc2O)ccc1O 2356725093 ILQRINBDEUIQSX-XMMPIXPASA-N 408.494 4.928 30 1 HJEF CCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1 29127409 PPMVOOTZFOABKA-UHFFFAOYSA-N 413.484 4.997 30 1 HJEF COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1 103168313 WUZKORVNNAFCFK-BUVRLJJBSA-N 401.495 4.523 30 1 HJEF CC(C)(C)NC(=O)[C@@H]1c2cc(C#N)ccc2C(=O)N1Cc1ccccc1-c1ccccc1 141431634 CKPSFHSLLIJEQN-DEOSSOPVSA-N 423.516 4.837 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1 586999988 IFKUEGJKYPLIAV-OWOJBTEDSA-N 416.662 4.792 30 1 HJEF C#CCN(Cc1nc2c(C)nccc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193123 BLBIPWCBKSTHMW-UHFFFAOYSA-N 422.488 4.651 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2nc3ccccc3[nH]2)N1 587802125 KAARVISZWVBNIL-RZZGRXHGSA-N 413.294 4.521 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(Cl)c1Cl 587877229 ZENSFAHHMDYKSL-UHFFFAOYSA-N 403.092 4.716 30 1 HJEF COc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c3ccc4c(C)cc(=O)oc4c23)cc1 64559165 LXFUBTPRZMDFTH-BJMVGYQFSA-N 414.413 4.677 30 1 HJEF CCCC[C@@]12Cc3cc(OC)c(OC)cc3[C@@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O 66113815 WCAXQALNVCHPAJ-ILBGXUMGSA-N 420.461 4.568 30 1 HJEF C=C1/C(=C/C=C2/CCC[C@]3(C)[C@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 100889721 BUDPDEVHCQIFNU-JPDYALKBSA-N 412.614 4.928 30 1 HJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)CCc4c[nH]c5ccccc45)[C@@H]3C[C@H]12 103202701 RXQHPRVONWFWQO-YZLOXINYSA-N 421.537 4.956 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc([N+](=O)[O-])cc2ccoc12 587876551 HXZCMPMXXPXSIB-UHFFFAOYSA-N 417.248 4.553 30 1 HJEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@H]1Cc2cc3c(cc2C1=O)OCO3 1772611991 HGNCFUVNDTUKIL-RXVVDRJESA-N 415.489 4.587 30 1 HJEF O=C1C(Cl)=C(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)c2ccccc21 1857561466 LTCZMJDQCKEPJU-UHFFFAOYSA-N 411.826 4.660 30 1 HJEF C=C(C)[C@H](O)Cc1cc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c(O)cc1O 14780725 HJJNGNVCQLTMCE-BWAMLYQTSA-N 408.494 4.688 30 1 HJEF CCN1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 40763382 AQBBFJKEMMFDMY-UHFFFAOYSA-N 409.624 4.542 30 1 HJEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc(I)c2)cc1 71317313 ROLPXCVMDXMJHU-QHKWOANTSA-N 403.263 4.653 30 1 HJEF CCC/C(=C/C(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CO 85625176 KFCGQHOZRSQLDG-CYVLTUHYSA-N 404.547 4.513 30 1 HJEF biogenic,in-vitro CCCCCCCC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@@H]13 169311725 IOWGUCNCFDJNFD-LLRBKSAESA-N 411.586 4.910 30 1 HJEF COc1cc(O)c(C(=O)/C=C\c2ccccc2)c2c1[C@H]1[C@H](C(C)C)CC[C@](C)(O)[C@H]1O2 238768388 QNFHIVKGSJTPDD-TYHNMGLMSA-N 422.521 4.959 30 1 HJEF C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587806492 JNGZWOLFVGGZQX-FKIZINRSSA-N 420.322 4.958 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(I)c(F)c1 587918041 YPTVXMFRABCVHV-UHFFFAOYSA-N 404.581 4.631 30 1 HJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(N2CC[C@@H](O)C2)n2c1nc1ccccc12 1772606430 FXIJRIFSYSNNMM-MRXNPFEDSA-N 422.410 4.616 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)cc2occ(-c3ccc4c(c3)C=CC(C)(C)O4)c(=O)c2c1O 14558343 YDQPDHDXNCTFFH-GOSISDBHSA-N 420.461 4.535 30 1 HJEF biogenic C=C(C)c1cc2c(OC)c3c(O)c(-c4ccc(OC)cc4)c(=O)oc3c(OC)c2o1 14766511 JFOIHGHOZIMXTP-UHFFFAOYSA-N 408.406 4.971 30 1 HJEF biogenic N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCCOCc3ccccc3)cc2)CC1 142133703 GFHJFCUSHDFEGO-UHFFFAOYSA-N 423.557 4.862 30 1 HJEF C/C=C(/C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)CC)OC=C3[C@H]12 238765169 GFTHCZMPYKVNIC-PAALETJASA-N 416.901 4.546 30 1 HJEF C#CCN(Cc1nc2ccccc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193603 NCBLEWCEQDCVNY-UHFFFAOYSA-N 407.473 4.947 30 1 HJEF N#CC[C@@H]1CC2=C(CCC[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)O1 587333384 GFYBWZHFYKWIRM-BSDZUQITSA-N 405.425 4.770 30 1 HJEF N#CC1(c2ccncc2)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587588306 SJZCBKPFQMOZCC-BURHJUHKSA-N 412.445 4.523 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccnc3ccccc23)N1 587780284 ZVVMMVNPSYNVPC-PKQAIAMASA-N 413.290 4.694 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OCC2CC2)c1 587882495 CLWCPASANOSVEC-UHFFFAOYSA-N 402.321 4.801 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)C2CCC2)cc1 587883898 CXEYEQBCPLVTIB-JOCHJYFZSA-N 402.321 4.537 30 1 HJEF COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)c(OC)c1 45291646 GSBKHUTYJRXVDC-UHFFFAOYSA-N 410.271 4.649 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCC(N)CC2)ccc2[nH]ccc12 45390492 OTBKLEUJZBEEEQ-HWKANZROSA-N 414.557 4.703 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 103911689 NUZUCHIBILZQSY-DQWBYZGCSA-N 418.449 4.970 30 1 HJEF C=C1CCC=C(C)CC[C@H](C(=C)C)[C@@H](OC(C)=O)C=C(COC(C)=O)CC[C@H]1O 253810746 WQNIEVFAUJDIHE-SMIHKQSGSA-N 404.547 4.818 30 1 HJEF N#Cc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1C(F)(F)F 587080014 MNUMSIRFHJUDDT-AWEZNQCLSA-N 403.795 4.831 30 1 HJEF Cc1ccc(N2CCCC2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880412 ZJAILIULXHTEMF-UHFFFAOYSA-N 401.337 4.612 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2CCOCC2)cc1 587883333 HCTXMYOMPOFHBK-UHFFFAOYSA-N 402.321 4.598 30 1 HJEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C\c1cc(Cl)cc(OC)c1O)c1ccc(O)nc1C2 1549617359 UYRWZANUXPUEPQ-JQQLVFDASA-N 410.901 4.938 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CO)[C@@H](C)C1=O 1857631681 ZUKZELAIKKOIBV-VGEKLYHWSA-N 408.579 4.548 30 1 HJEF O=C(/C=C1\CN2CCC1CC2)c1ccc(C(=O)c2ccc(Br)cc2)cc1 1997131 SJKACORGQWDMNJ-CPNJWEJPSA-N 410.311 4.515 30 1 HJEF C=C1/C(=C\C=C\[C@H]2CCC[C@H]([C@@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29247680 MKSMPEOACDRCMI-KDCZKTOKSA-N 400.603 4.784 30 1 HJEF CNC(=O)Nc1cccc2c1C(=O)/C(=C/c1cn(C)c3nccc(-c4ccccc4)c13)O2 49070058 OHMRIQYVXASDES-MOSHPQCFSA-N 424.460 4.608 30 1 HJEF C#Cc1ccc2c(c1)c(=O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCCCC 58592125 NGBHGZHDHPTUIJ-UHFFFAOYSA-N 416.565 4.872 30 1 HJEF CC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@H](OC(=O)c3ccccc3)C(C)(C)[C@@H]1C=C2 238763228 VOWILMQVGCLYKV-RTWAWAEBSA-N 402.490 4.785 30 1 HJEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)n(-c4ccccc4F)c1C)[C@@H](C2)C3=O 587425798 HPZRJOZQYOKIKY-UQBPGWFLSA-N 416.452 4.798 30 1 HJEF CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1 13809128 ZZOGMLKAMCTTAV-UHFFFAOYSA-N 401.510 4.672 30 1 HJEF C=C(C)[C@H]1CC(=O)C(C)=C2[C@@H](C(=O)OCC)O[C@@H](c3ccccc3Br)[C@@H]21 49046472 NAQHQOMBNVEZAN-FCDRMGDPSA-N 419.315 4.550 30 1 HJEF CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O 100782102 GYSZYWSJZCKCBD-SBJMHLCHSA-N 419.565 4.842 30 1 HJEF endogenous,in-man CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12 102058130 CJWZTBCPGQRGJZ-ODLFYWEKSA-N 413.857 4.539 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=CC(=O)c1ccccc12 587705034 LQWVKRLTNVSPAE-OVWNDWIMSA-N 406.682 4.685 30 1 HJEF CCn1c(C)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896767 YLLKKNCBIWITAD-UHFFFAOYSA-N 418.299 4.521 30 1 HJEF C=C[C@]1(C)CC[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@]2(O)[C@]1(C#N)[C@@H]1O[C@@H]1C5(C)C 2356332136 AIZZJVVOSLWDHD-CDFYRVGPSA-N 402.538 4.818 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@@]31C 2356498273 PJSXAGXTPPOOJZ-BNVILKPYSA-N 416.558 4.650 30 1 HJEF O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cn1)C1CCCCC1 27753338 ZGSFTWVDNMQGGO-ZDXRRBIGSA-N 419.481 4.917 30 1 HJEF COc1cc(/C=C/C(=O)/C(=C(O)/C=C/c2ccc(O)c(OC)c2)C(C)C)ccc1O 103227410 GWDJQHHWMWICOQ-MIQQDOHSSA-N 410.466 4.879 30 1 HJEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1 206026377 CKFHKAAQJAGUBZ-OYHNWAKOSA-N 402.487 4.692 30 1 HJEF Cc1c(C)c2ccc(OCCCCCN(C)Cc3ccc(C#N)cc3)cc2oc1=O 473129154 GIWUSIZZKWBEAW-UHFFFAOYSA-N 404.510 4.963 30 1 HJEF C[C@H](c1nc2cnc(C(F)(F)F)[nH]c-2n1)n1nc(C(F)F)c(Cl)c1C(F)F 587130830 XRCNDIBMDMGORK-GSVOUGTGSA-N 416.688 4.658 30 1 HJEF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(O)c(C#N)c5)[nH]c4c3)o2)cc1 587187204 DZTJQEKOIDIXRA-UHFFFAOYSA-N 409.405 4.533 30 1 HJEF C[C@]1(c2cccc(CCC=O)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569302 PWBDATDYMYPUNS-HYBUGGRVSA-N 406.409 4.540 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(OC(F)F)c1 587892215 NEFURQWJDAUMID-UHFFFAOYSA-N 418.654 4.959 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(Oc2ccccc2)n1 587897452 DKUDHIJUBDKDLE-UHFFFAOYSA-N 417.317 4.953 30 1 HJEF COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCCC[C@H]1C3 1772610474 JQYJTJLAXYZFHR-INIZCTEOSA-N 402.494 4.823 30 1 HJEF Cc1cc(C)c(NC(=O)CSc2nc(O)c(C#N)c(C3CCCCC3)n2)c(C)c1 84669075 DVBBONWXFMPMFN-UHFFFAOYSA-N 410.543 4.758 30 1 HJEF CCc1nc(N2[C@H](C#N)[C@H](c3ccccc3-c3ccccc3C)[C@H]2CO)sc1C 95797785 UITSKBFTJUEDFN-ZLNRFVROSA-N 403.551 4.846 30 1 HJEF CC(C)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1 473194446 HBYDRIJKZQOPIP-UHFFFAOYSA-N 411.458 4.809 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(C)CCC#N)cc2)N1 587742188 QJMCCVXLXHYMJI-ZUOKHONESA-N 402.311 4.562 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1OCC1CC1 587894099 STZRPGQJHZLSNG-UHFFFAOYSA-N 406.284 4.632 30 1 HJEF CCCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1 1772616686 GQJJJDCHUVVIMA-UHFFFAOYSA-N 415.582 4.535 30 1 HJEF N#Cc1ccc(/C=C/C(=O)N(CCc2ccccc2)Cc2ccccc2[N+](=O)[O-])cc1 1911576029 CRVIKIBAEKSEHA-CCEZHUSRSA-N 411.461 4.751 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]13C 2356498276 PJSXAGXTPPOOJZ-QBGSKUTQSA-N 416.558 4.650 30 1 HJEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCCC(C)(C)O)O[C@@H]12 2356717520 UDCFQVYVEMPFKM-GPXNEJASSA-N 404.547 4.589 30 1 HJEF CC(C)(C)n1nnnc1[C@H](c1cc2ccccc2o1)N(CCC#N)Cc1ccccc1 95571177 YURAPFZVKZZHQE-QFIPXVFZSA-N 414.513 4.680 30 3 HJEF CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2C[C@H]1O 14713398 SNJAWBNQVIXVSK-RMUZRLKBSA-N 408.494 4.795 30 1 HJEF CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)c2ccccc21 38309248 QQJLZFKBTHCAOS-UHFFFAOYSA-N 424.522 4.589 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C)[C@@]2(C)CC/C(C)=C/C[C@@H](O)C1=CC(=O)OC1 38897481 YPTKOYKREVMBEA-ORHSZZIRSA-N 402.575 4.717 30 1 HJEF C=CCC(=O)N[C@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149635669 VABVWNJVECRZBT-LJQANCHMSA-N 404.554 4.703 30 1 HJEF C=C1CC/C=C(/C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 169363819 HYWGXXPXYSEUFQ-SRRSURATSA-N 418.530 4.598 30 1 HJEF CC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)C/C=C(\C)CC[C@H]3O[C@]3(C)CC[C@@H]12 238764068 GIWRFROSNZDMIG-LPKBFRKZSA-N 402.531 4.669 30 1 HJEF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc(C#N)cc1 587386024 HHHIFAWMPNMORF-DEOSSOPVSA-N 414.461 4.743 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587709308 KSAVMTKPVYAYIX-FWOIEVBISA-N 412.118 4.996 30 1 HJEF C=CCc1c(O)ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O 587819978 CJILWYUYGTZROG-YBTHPKLGSA-N 406.295 4.526 30 1 HJEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccccc1C#N 587864602 MWZSNDLUKZPUGL-UHFFFAOYSA-N 415.371 4.558 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(CO)c(Cl)c1 587880728 ZYZDRCWWMJMDLX-UHFFFAOYSA-N 417.119 4.503 30 1 HJEF CCCCCCC[C@@]1(c2ccc(C3OCCO3)s2)c2nn(C)cc2CCN1C 963955420 PRNIEONDSGSYRR-JOCHJYFZSA-N 403.592 4.619 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC[C@H](C)CO)[C@H](C)C1=O 2356335445 ZUKZELAIKKOIBV-ITTUMRLJSA-N 408.579 4.548 30 1 HJEF C=C1CCC[C@H]2[C@@](C)(C/C(OC(C)=O)=C(\CCO)COC(C)=O)[C@H](C)CC[C@@]12C 29400182 MSKHTCCALCTAJR-NYKABCDBSA-N 406.563 4.938 30 1 HJEF CC1(C)C=Cc2c(O)c3c(c(C[C@H]4OC4(C)C)c2O1)O[C@H](c1ccc(O)cc1)CC3=O 36402212 FFNJMGHENBNOAP-RBUKOAKNSA-N 422.477 4.708 30 1 HJEF biogenic N#Cc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1C(F)(F)F 587120465 KIEABJSVUAJEHQ-UHFFFAOYSA-N 413.203 4.881 30 1 HJEF C#CCOc1c(CC=C)cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OC 587480497 KOLBPQQBVYCHJC-QFIPXVFZSA-N 406.478 4.800 30 1 HJEF N[C@H](c1ccccc1)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880251 UPWIVQLBPVYFBT-XMMPIXPASA-N 423.343 4.752 30 1 HJEF O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1 1857607034 ZHPXOAFYFBISKF-BYEYKRMRSA-N 414.505 4.778 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)O[C@H](CO)COC(C)=O 2356611817 LFXKMQSYTSCJPN-MXUDVLDRSA-N 420.590 4.979 30 1 HJEF CC1(C)C(C(=O)O[C@H](C#N)c2cccc(OCC(=O)OCc3ccccc3)c2)C1(C)C 5963534 BURZSXCTXTUFJW-HXUWFJFHSA-N 421.493 4.599 30 1 HJEF N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F 13681607 BCLNCXBDWXPRAH-UHFFFAOYSA-N 401.298 4.627 30 1 HJEF O/N=C(\NCc1c(F)cccc1F)c1ccnc(Oc2cccc3c2CCCC3)c1 72182147 LSOPLTHRIOPSIW-UHFFFAOYSA-N 409.436 4.957 30 1 HJEF CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(C)c2c1CCC2 72185990 VJUVLRVVQVMDCS-UHFFFAOYSA-N 417.509 4.995 30 1 HJEF C=C(C)CN(CC)c1nc(NCc2ccccc2F)nc(Oc2ccc(OC)cc2)n1 82065805 XPWKNJISEUSZRT-UHFFFAOYSA-N 423.492 4.826 30 1 HJEF C=CCC1(C(=O)Nc2cccc(Cl)c2)CCN(c2ncnc3[nH]cc(C)c23)CC1 140969181 XIMVZDIPXNUARA-UHFFFAOYSA-N 409.921 4.721 30 1 HJEF C#CCNc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC 299828300 QRFBKYFUPSRPCV-JXMROGBWSA-N 403.478 4.829 30 1 HJEF Cc1cc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144598 LSVZNPFZOILQGA-UHFFFAOYSA-N 406.804 4.963 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706667 RRXYWDGBWVVTKR-APBUJDDRSA-N 406.682 4.685 30 1 HJEF C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O 587804129 BAKXHJIZYXZYEO-NSPYISDASA-N 406.295 4.655 30 1 HJEF CC(C)CCCCCCC#C[C@H](O)CCCCCCCC[C@@H](O)C#CC#CCO 2356807105 WDPWUYBISVHUSR-IZZNHLLZSA-N 402.619 4.828 30 1 HJEF Cc1ccc(N2C=C(c3ccccc3)[C@H]3C(N/N=C/c4ccccc4)=NC=N[C@H]32)cc1 98083192 IGGCBZRPNJLIAD-UNUWJANVSA-N 405.505 4.863 30 1 HJEF CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/C1CCCCC1)c1ccccc1 169724225 IQUPWOCOYSFYIH-NJGKLKBPSA-N 403.526 4.636 30 1 HJEF O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCCCN2CCOCC2)cc1 205730439 OZXYXPPDMMNNEP-DHZHZOJOSA-N 419.443 4.703 30 1 HJEF CCOC(=O)c1c(Br)cccc1CC#Cc1cc(Cl)ccc1OC 587897929 AOCLDUGEZJDWMG-UHFFFAOYSA-N 407.691 4.882 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(OC)cc(C(=O)OC(C)(C)C)cc1OC 587899967 FVFDHHFJGRVNDY-UHFFFAOYSA-N 402.874 4.721 30 1 HJEF C[C@]1(c2ccc(CC#N)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948445 BDPCSXSBSRLXNB-IBGZPJMESA-N 406.473 4.748 30 1 HJEF CCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC 13800003 ZCHANJJDHGASNE-QGZVFWFLSA-N 420.600 4.500 30 1 HJEF CCCCCCCC1=Cc2ccccc2[C@@H]([C@H](C(C)=O)C(=O)OC)N1C(=O)OC 17654502 QLPJTBHZONWWNO-SFTDATJTSA-N 401.503 4.889 30 1 HJEF C=C(CNC(=O)CCCN)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O 27875081 AZPOCXKAZCSBIY-SFTDATJTSA-N 414.590 4.682 30 1 HJEF CCCCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 85814099 PYMWRQJETQMHMR-UHFFFAOYSA-N 400.427 4.942 30 1 HJEF CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@@H]1/C=C\OC(=O)C=C(C)C 95099570 FUJYXGPHSQJMJL-AWJLUJOMSA-N 416.558 4.865 30 1 HJEF biogenic,in-vitro N#Cc1cccc([C@H](O)[C@@H]2CN(CCC3CCCCC3)CC[C@@]2(O)c2ccccc2)c1 138391609 GLCXXEHCENDWDU-GMQQYTKMSA-N 418.581 4.772 30 1 HJEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)C=C(C)C[C@H]5C[C@H]4[C@@H]3CC[C@@H]2C1 141882516 XQNWOIOMJJWHCN-CGNICFGQSA-N 412.570 4.901 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)([C@H](F)C#N)N1 587723443 XAIHCLMPTVZSQE-AQQIJUCISA-N 411.677 4.881 30 1 HJEF CCCCCC/C=C\CCCC[C@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 1857642123 HLSDUSVEZWWCOQ-GRLBLJCSSA-N 406.519 4.538 30 1 HJEF CC1=C2C(=CO[C@@H](C)[C@H]2C)C(O)=C(CC2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356633200 PYSNXKMRHPSALF-AGCIHXOGSA-N 424.493 4.677 30 1 HJEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCC(Cc4ccccc4)CC3)[C@@H]2CC1 40919170 PEVQYMWVEUEPJQ-CAAOAFHJSA-N 423.597 4.777 30 1 HJEF COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1 42881567 FFHQNQNMELQOEF-UHFFFAOYSA-N 408.461 4.979 30 1 HJEF biogenic O=[N+]([O-])c1ccc(/C=N\NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1 103224005 CUCMNMXMYMYNGV-HAHDFKILSA-N 404.495 4.506 30 1 HJEF COc1ccc2nc3cc(Cl)ccc3c(N/C(=N/CCCN(C)C)C(C)C)c2n1 299866512 WAGJUOOMWKMVTA-UHFFFAOYSA-N 413.953 4.863 30 1 HJEF Cc1cc(C#Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-] 587261659 FQZPVJVQBKTMCY-UHFFFAOYSA-N 424.176 4.961 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c[nH]c3cc(F)ccc23)N1 587731811 KWSQFKMRTYTMGW-YBTHPKLGSA-N 416.269 4.900 30 1 HJEF N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5cccnc5)CC4)c3)cc2c1 618011647 BLTHZJNYAIYFEA-UHFFFAOYSA-N 407.521 4.860 30 1 HJEF CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)NCCc3cccc(-c4ccccc4)c32)c1C 962670094 QANJZSMOQRYHHV-AREMUKBSSA-N 413.521 4.778 30 1 HJEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)C=C[C@@H]1OC(=S)n1ccnc1 1857626493 ADWXBEOYVOLUQO-QJQUAVMFSA-N 424.566 4.912 30 1 HJEF COc1ccc([C@H]2C(c3ccc(OC)c(OC)c3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857766436 CPJLGURELGQIIJ-ZJSXRUAMSA-N 413.477 4.613 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356589326 DVKPQUODMCSSOH-LCYNAQQFSA-N 414.542 4.570 30 1 HJEF C[C@H]1[C@@H](C(=O)N2CCCC2)CC(=O)/C(=N/OCc2ccccc2)C[C@@H]1c1ccccc1 36381822 AAQYRNBYIMCLCE-QJWILTPBSA-N 418.537 4.581 30 3 HJEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N(C)C)cc23)ccc2[nH]ccc12 40917535 JELDBBFVVGTYRF-QPJJXVBHSA-N 401.495 4.803 30 1 HJEF N#Cc1ccc(CN2C(=O)c3c(Cl)cccc3[C@@]2(O)c2ccc(Cl)cc2)cc1 144166836 MDGQXKSVPKLJCZ-QFIPXVFZSA-N 409.272 4.714 30 1 HJEF O=C1/C(=C/c2ccc(N3CCCC3)cc2)CNC/C1=C\c1ccc(N2CCCC2)cc1 299839721 STCSLEWFMHPGFM-GJHDBBOXSA-N 413.565 4.526 30 1 HJEF COC1=CC(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587355509 YEOGGWANXDQYGZ-ILBGXUMGSA-N 416.404 4.512 30 1 HJEF COc1cc2c3c(c1)O[C@@](C)(c1ccc(C#N)cc1OCCC(F)(F)F)[C@@H](C2)C3=O 587420918 NAVVZKRWIPIWGH-KKSFZXQISA-N 417.383 4.561 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(Br)cc2)N1 587683090 UPQJRTJYPHNWEQ-BMLIUANNSA-N 424.111 4.652 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)([C@H](F)C#N)N1 587723445 XAIHCLMPTVZSQE-YZOQQBSESA-N 411.677 4.881 30 1 HJEF C=CCOc1ccc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587862206 HOXPNJUFLFFSBJ-UHFFFAOYSA-N 402.372 4.831 30 1 HJEF CCOC(=O)c1cccc(Oc2ncc(C#Cc3cc(Cl)ccc3OC)cn2)c1 587908315 QIXIGBBMVZIRME-UHFFFAOYSA-N 408.841 4.507 30 1 HJEF Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)cc1 653876620 IAJXDQINNGAKBZ-UHFFFAOYSA-N 408.501 4.784 30 1 HJEF C#Cc1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1 1857562386 SWOSYUCDHLIZMS-UHFFFAOYSA-N 411.383 4.585 30 1 HJEF C=CCOc1c(OC)cc([C@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 13374381 NYBBAADJGSCXPS-OAHLLOKOSA-N 402.487 4.641 30 1 HJEF biogenic,in-vitro CCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1 43411851 IQOVJSAFIUVHBR-JWIKTPOESA-N 406.563 4.896 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(CO)CC2)ccc2[nH]ccc12 45366910 IJYPXTWDRNLKMU-DUXPYHPUSA-N 415.541 4.594 30 1 HJEF O=C(Nc1ccc(F)c(Cl)c1)C(Br)(C(F)(F)F)C(F)(F)F 68575794 CRMZQUZDILTFPU-UHFFFAOYSA-N 402.491 4.676 30 1 HJEF biogenic CCCCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575797 NEIGUPRBJAEGKO-ZETCQYMHSA-N 400.184 4.755 30 1 HJEF biogenic CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)cc1 104007974 DIFUIROHAOZXIG-HWNIBJRTSA-N 414.571 4.857 30 1 HJEF COc1cc(C#N)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334504 IGXUYAFXRRCENW-ISKFKSNPSA-N 403.409 4.686 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc[nH]n2)c(Cl)c1 587881061 LEJLRNPDDKDQPC-UHFFFAOYSA-N 418.711 4.747 30 1 HJEF Cc1ccc(OC(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892099 YGYCECHQLWKIDZ-UHFFFAOYSA-N 416.226 4.911 30 1 HJEF CC1=C[C@@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2c(O)cccc2C1=O 963187640 IWYOVVMDLYWMAN-YIXXDRMTSA-N 406.485 4.901 30 1 HJEF C#CCCCn1c2ccccc2c2ccc3c(c21)C(=O)[C@H]1O[C@@]1(c1ccccc1)C3=O 1857541275 YLPBEVSVNDWQLU-SXOMAYOGSA-N 405.453 4.881 30 1 HJEF CC=C(C)C(=O)C1=C2C3=COC(C=C[C@H](C)CC)=CC3=C(Cl)C(=O)[C@]2(C)OC1=O 2356433871 XEBNYZYYHZZSJR-SFDCACGMSA-N 414.885 4.610 30 1 HJEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356612138 VBOXAXOKGSZLFP-YJYMSZOUSA-N 416.470 4.532 30 1 HJEF N#Cc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540814 RFHGAVPTOHZTBW-GHTZIAJQSA-N 422.234 4.729 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C#N)c2nc3ccccc3[nH]2)N1 587802123 KAARVISZWVBNIL-JNHSQIPHSA-N 413.294 4.521 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCC(F)(F)F)cc1 587892350 GFZHLVUQSYUQDA-UHFFFAOYSA-N 415.242 4.678 30 1 HJEF N#Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1 1857588611 BOSXOYYJOHVQBA-UHFFFAOYSA-N 408.461 4.681 30 1 HJEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@@H]5O[C@@H]5[C@H](OC(=O)[C@H](C)CC)[C@]4(C)[C@H]2CC[C@H]1C3 2356760220 OYTNEAPSWUPTLE-TTYGLIKUSA-N 416.558 4.595 30 1 HJEF C=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCCC(=C)[C@@]21C 40873364 FFIKMGRZTXHWIJ-FUGOPSOPSA-N 402.531 4.766 30 1 HJEF N#Cc1ccc(OCCCCCn2cc(/C=C3\NC(=N)N=C3O)c3ccccc32)cc1 43059256 CLBHZPWREMDIAT-STZFKDTASA-N 413.481 4.598 30 1 HJEF CC[C@](O)(c1ccc(Br)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310988 ALBYANGZCKQVTK-FQEVSTJZSA-N 409.287 4.500 30 1 HJEF CCN1CC2=C(C1=O)[C@H](c1ccc(-c3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 299861526 IJNSIFCYCVHDCA-HSZRJFAPSA-N 412.533 4.800 30 1 HJEF Oc1ccc(N=C2C=CC3(C=C2)c2cccc(F)c2CCN3[C@@H]2CCSC2)cc1 962697004 AYIGTGXYBRQFDH-PHSANKKPSA-N 406.526 4.989 30 1 HJEF COc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc2c1OCCO2 963193875 MFLLZYPPLVWXMY-DHLKQENFSA-N 412.489 4.679 30 1 HJEF N#Cc1ccc([C@@H]2CC(=O)c3cc(Br)cc(Br)c3N2)cc1 103213467 PSSXEFIBECIPRW-AWEZNQCLSA-N 406.077 4.823 30 1 HJEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)[C@@H](C)OCC(F)(F)F)cc2)cc1 113413703 JVECOAWYHGSYCE-DLBZAZTESA-N 419.443 4.630 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(Br)cc2)N1 587677720 INLUHCIACLEOBA-DYZYQPBXSA-N 424.111 4.652 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2cc(CN=O)ccc2OC)c1C 587903091 WLEXYNSCTIHMMH-UHFFFAOYSA-N 423.900 4.885 30 1 HJEF Cc1sc2c(c1C)CCN[C@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1 963018508 GMXVUIKBUVNVQU-JOCHJYFZSA-N 401.356 4.986 30 1 HJEF COc1ccc(C=CC(=O)C(C)(C)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC 2356314256 VMMZAMVBGQWOHT-UHFFFAOYSA-N 424.493 4.612 30 1 HJEF Cc1cc([C@@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1 14978162 UTNBQROSKIERML-OALUTQOASA-N 403.438 4.559 30 1 HJEF COc1cc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N 58569034 DIXPGEVTBJXMRW-URXFXBBRSA-N 415.493 4.611 30 1 HJEF CN(C(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82154770 XFQQKVJJYPONSF-UHFFFAOYSA-N 403.530 4.774 30 1 HJEF CC1(C)C[C@H](Nc2cccc(Br)c2)C2=C(O1)C(=O)c1ccccc1C2=O 103267501 YBHFKMJUPJENGZ-INIZCTEOSA-N 412.283 4.762 30 1 HJEF CC(C)C(=O)c1c(O)cc2c(c1O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O 136373157 YANZMYIELXMLTD-CQSZACIVSA-N 414.498 4.527 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)c1ccccc1 587879987 NMCYPFMLYYNYDQ-UHFFFAOYSA-N 422.311 4.935 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc(Br)cc1 1857580367 VKMSXAUOSSUGFI-TWGBQZSLSA-N 423.391 4.960 30 1 HJEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@H]1C 2356482540 OSUQJZPFCHSPCR-CEIIXGCISA-N 414.498 4.875 30 1 HJEF C=C[C@](C)(CCC=C(C)CC[C@]1(C)C(C)=CCC[C@H]1C)S(=O)(=O)CCNC(=N)N 2356593140 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CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27208637 DUBHNQVGESAENE-MPMCVNIJSA-N 420.638 4.529 30 1 HJEF COC(=O)c1ccc(CO/N=C/c2c(C)nn(C)c2Oc2ccc(Cl)cc2)cc1 28472233 NBSBQDJTDFNZJT-FSJBWODESA-N 413.861 4.512 30 1 HJEF C=CCNC(=O)[C@@](C)(c1ccccc1)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28953272 ULSWFQLVMUMTFC-FQRUVTKNSA-N 413.521 4.503 30 1 HJEF N#Cc1ccc(C2(N3CCC4(CC3)C(=O)NC[C@H]4c3ccccc3)CCCCC2)cc1 40567323 AQUZJIIEEOPIKV-DEOSSOPVSA-N 413.565 4.713 30 1 HJEF C=C(C)CCc1ccc(O)c2c1O[C@H](O)c1c(OCC=C(C)C)c(C)cc(O)c1C2=O 85593304 GRPVYWPUUSPFJO-VWLOTQADSA-N 424.493 4.874 30 1 HJEF FC(F)(F)c1ccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)cc1 95586770 DCALJSULUYGIER-QMPKWXHSSA-N 404.432 4.729 30 1 HJEF CN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N\c1cccc(C(=O)O)c1 96910651 QWLAJNBEYBYQIP-RXJSKKHESA-N 407.278 4.925 30 1 HJEF CC(C)CCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 194955039 OPHKTHRHRHCFLN-WIDAWQGISA-N 400.559 4.916 30 1 HJEF 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400.404 4.512 30 1 HJEF COc1ccc([C@]2(C[C@@H](C)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569408 KVEKJHIGTTUUAF-LREARKGRSA-N 415.445 4.808 30 1 HJEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(N)ncnc2[nH]1 587964912 JEPPWNZVBADZIQ-JDNRXJNKSA-N 409.578 4.872 30 1 HJEF N#Cc1ccc(-c2cnc3ncc(-c4nnc(-c5ccc(F)cc5)o4)c(O)c3c2)cc1 1857616370 HWXIFHVBUNVWJG-UHFFFAOYSA-N 409.380 4.730 30 1 HJEF C=C1[C@@H](CC[C@@H](C)CC(=O)O)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@H]1OC(C)=O 2356467849 HFWMKOLOEWLCQT-CTOSJILXSA-N 422.562 4.759 30 1 HJEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](O)(CC(C)C)NC1=O 2356552825 DNVVVGHIEYBFCF-OWEPIYRTSA-N 413.602 4.947 30 1 HJEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 2356864570 VWNAVINJLKTZDK-SGNDLWITSA-N 406.570 4.602 30 1 HJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)CCC(=O)O 33954843 UNLBVDZKMBYCGV-RQDSQJSGSA-N 420.546 4.984 30 1 HJEF Cc1cc(C)nc(N/N=C\C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)n1 35334820 CRTQYTCANXMCCM-XHWZZHLJSA-N 423.948 4.608 30 1 HJEF N#Cc1ccc(N(CCCO)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F 45190221 CZTJWZXEJUWLLV-UHFFFAOYSA-N 402.338 4.985 30 1 HJEF CCN(CC)CCNc1c(-c2ccccc2)c(C)c(C#N)c2nc(C(C)(C)C)nn12 58568387 DKOYTGYUUYDFFH-UHFFFAOYSA-N 404.562 4.628 30 1 HJEF C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=C(Cl)C(=O)CC[C@@]13C 118934053 WOERMUCACCLPAD-PPTDRGRKSA-N 400.946 4.872 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCCC2)cc1 587886725 WHLZIESOLLDHSQ-UHFFFAOYSA-N 401.337 4.694 30 1 HJEF COC(OC)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 2356808430 YTSJOXBFMMPOSM-ATKKDFQHSA-N 406.563 4.685 30 1 HJEF C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1F 29045961 GKYYOWIUBJCPED-KRWDZBQOSA-N 400.759 4.589 30 1 HJEF COc1ccc(CN/C(=N\O)c2ccnc(Oc3ccc(C)c4c3CCC4)c2)cc1 72183567 DGGUAGAWTQLOSL-UHFFFAOYSA-N 403.482 4.605 30 1 HJEF CCCCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1 96906596 VMMWLNSZKJWZPO-UHFFFAOYSA-N 423.638 4.572 30 1 HJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 253666977 HYWGXXPXYSEUFQ-FBKNVZDASA-N 418.530 4.598 30 1 HJEF CC(C)[C@@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299836090 GDTVSGNPPDIHMS-KRWDZBQOSA-N 414.431 4.758 30 1 HJEF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 586982046 YPUIZCOIHYGTRE-UHFFFAOYSA-N 402.255 4.835 30 1 HJEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(Cl)cccc12 1857559746 MQXHAWLPMHLLET-PXNSSMCTSA-N 402.277 4.759 30 1 HJEF CCc1ccc(NC(=O)Cc2cs/c(=N\c3ccc(C#N)c(Cl)c3)n2C)cc1 29124650 JECVVWPKYOJQLW-DAFNUICNSA-N 410.930 4.588 30 1 HJEF CCc1sc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2CO)nc1C 95668258 OIXWKUGATRRSQG-JAXLGGSGSA-N 407.514 4.677 30 1 HJEF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2N1 587125500 GHGFLMMDOFILAE-INWYIAFRSA-N 407.293 4.892 30 1 HJEF C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587804407 ZFVWMSMEGMTXKW-YUNKPMOVSA-N 406.295 4.785 30 1 HJEF C=CCSc1sc([C@]2(c3ccccc3)NCCc3c(C)ccnc32)c(N)c1C#N 963073659 XKDWRRDQLWITCW-HSZRJFAPSA-N 418.591 4.621 30 1 HJEF CCCCCCCCCCC[C@H](CC1=C[C@@H](O)C=C(OC)[C@@H]1OC(C)=O)OC(C)=O 2356340090 HFDGMEPDIPKCEW-CQOQZXRMSA-N 424.578 4.992 30 1 HJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1 27202583 XPAAQZAJSPETQO-VWLOTQADSA-N 415.581 4.860 30 1 HJEF N#Cc1cccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)c1 200124261 KXCMWSGGDUAUNP-UHFFFAOYSA-N 401.472 4.539 30 1 HJEF N#Cc1cc(Br)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2c1 587121375 AGWUIRVOGZZPQP-UHFFFAOYSA-N 422.164 4.639 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc3cc(Br)ccc3o1)O2 587371347 KMKKHTHGQCQPTM-FQEVSTJZSA-N 411.255 4.860 30 1 HJEF C=CCn1c(C)cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587750630 JFLOIQZMWDFLPW-LRTDBIEQSA-N 416.338 4.884 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2cnc(Cl)cc12 587898444 IOLWPIQVHQEARG-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2[C@H](c2ccc(=N)[nH]c2)CC1 2356545501 KXCHKDHRXXQUAO-FQEVSTJZSA-N 422.525 4.626 30 1 HJEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CC[C@H](OC(=O)C(C)=CC)[C@@H](C)[C@]12C 2356670472 PLUVNRYSRSASIH-KMGOAMAHSA-N 414.498 4.875 30 1 HJEF CCCCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 2356798254 PATDLKJBYHWXRH-REWPJTCUSA-N 408.535 4.762 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188738 DGKMZDMTSACCSM-PTNTZIBWSA-N 414.634 4.891 30 1 HJEF OCCc1[nH]c(-c2c(F)cccc2Cl)nc1-c1ccc(C#Cc2ccccc2)nc1 64540008 LYGDHVMVHDGTMB-UHFFFAOYSA-N 417.871 4.866 30 1 HJEF N#Cc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120009 NHWHDUXKXLLTRJ-UHFFFAOYSA-N 404.355 4.830 30 1 HJEF COc1cccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587340176 UKORPJBWNFMLKH-UPVQGACJSA-N 403.409 4.708 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710013 PWUDMHFVXGAGIP-DYZYQPBXSA-N 413.212 4.800 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587802420 ROQWBCBNTATWTO-ZSEKCTLFSA-N 418.306 4.623 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cnc(Cl)cc1Cl 587876929 QJNQJPVTNWNWBK-UHFFFAOYSA-N 402.108 4.600 30 1 HJEF CC1(C)C(=O)C(O)=C[C@@]2(C)C1=CC(=O)[C@@]1(C)C3=CC[C@](O)(c4ccoc4)[C@@]3(C)CC[C@H]21 2356537483 UJMKAKNNEZRXMV-MGHSTNRGSA-N 422.521 4.786 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1 2356644673 PQCNMEKFPHIIHE-KINWHDHHSA-N 416.901 4.703 30 1 HJEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O 28382402 QBIHIGNYQFSBGW-NOTXRLOZSA-N 417.502 4.803 30 1 HJEF in-vivo C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2cccc(C#N)c2)N1 587757823 VZMLFQFRRSDPAR-LRTDBIEQSA-N 410.290 4.874 30 1 HJEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)NC)=CC[C@@H]4[C@@H]3CC[C@H]2C1=O 2356596392 HLFDVQQWQVJZDT-WCZABUDYSA-N 424.629 4.929 30 1 HJEF COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc(C)cc2)cc1 28113206 FOAKJFNGPFUCCS-VHXPQNKSSA-N 416.473 4.976 30 1 HJEF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2ccc(C#N)cc21 28952235 AZPLPJSMPHUIHS-UHFFFAOYSA-N 401.514 4.700 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2c1 587115469 VVGUQONBHUKKNA-UHFFFAOYSA-N 401.573 4.931 30 1 HJEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1C(C)C 587886788 QBFKBWQGMARKJH-UHFFFAOYSA-N 414.336 4.943 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-c2ccc(F)cc2)c1 587896386 RYUATRUGHVYDAB-UHFFFAOYSA-N 413.279 4.905 30 1 HJEF CC1=C[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2c(O)cccc2C1=O 963187633 IWYOVVMDLYWMAN-KCWPFWIISA-N 406.485 4.901 30 1 HJEF O=C(NC(=NCc1ccccc1)Nc1ccc(Br)cc1)c1ccccc1 1857618029 LXSUUQZHUDUKIX-UHFFFAOYSA-N 408.299 4.847 30 1 HJEF CC(C)=CCCc1cc(C=CC(=O)c2cc3c(cc2O)O[C@@H](C(C)(C)O)C3)ccc1O 2356505996 WPBPIIAWPDVRDS-RUZDIDTESA-N 422.521 4.967 30 1 HJEF COCOc1ccc(C(=O)/C=C/c2ccc(OCOC)c(CC=C(C)C)c2)c(O)c1 28653691 FQRBNBUFVFZIFV-IZZDOVSWSA-N 412.482 4.762 30 1 HJEF C=CCOc1ccc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587443725 PHANUCRGQIBCFL-QFQXNSOFSA-N 414.457 4.657 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)c1O 14637347 IPBCKEVUQOQGHF-PABBZOGXSA-N 406.478 4.658 30 1 HJEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(O)cc1O 15121007 LZKLWTGDIRDDIR-MRXNPFEDSA-N 424.493 4.840 30 1 HJEF biogenic CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 40951018 ONGCOQNJTQPHEJ-CPUXBYDOSA-N 409.404 4.678 30 1 HJEF N#CC1(c2cc(C[C@@H](O)C3CC3)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 299836873 IERMXWSIWJAEFU-QGZVFWFLSA-N 412.415 4.512 30 1 HJEF COc1ccc(C(=O)N2CCc3c(sc(NCc4cccc(F)c4)c3C#N)C2)cc1 299857026 DOSZTWDMPVQLFP-UHFFFAOYSA-N 421.497 4.578 30 1 HJEF Oc1c(Br)ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911042 JXTLLEMULZWKAB-GOSISDBHSA-N 421.335 4.681 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccccc2C#N)N1 587758481 XRWOMXFSYSXPIS-ZSEKCTLFSA-N 410.290 4.874 30 1 HJEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cnc2nc1Cl 587910419 ZUIBWPPMHNOTFA-UHFFFAOYSA-N 401.249 4.522 30 1 HJEF CC1=C2O[C@@]3(C[C@]2(C)C(C)=C(C(=O)O)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@@]13C 1857534293 YBYNSKQXIRSCQF-CQOOHDILSA-N 414.542 4.851 30 1 HJEF C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccco1 84710158 NAXQKHJFJPNCSE-VCHYOVAHSA-N 409.252 4.844 30 1 HJEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@@H]2C=CC(C)(C)O[C@H]12 238767934 YXNQDRPTSYCMNI-RSDPBLMXSA-N 424.493 4.914 30 1 HJEF COc1cc(C)c(O)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587934039 AFHZAUGWFQCBFD-UHFFFAOYSA-N 420.488 4.550 30 1 HJEF COc1ccc2c(c1)C[C@H](C[C@H]1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2=O 1772628357 DNSZEYFLEJCSEL-KNQAVFIVSA-N 401.506 4.867 30 1 HJEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)[C@@H](N)C(C)C 2356714656 FUXFIUGPFSNWPJ-XJZWALMQSA-N 417.590 4.545 30 1 HJEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)C=C(C)C[C@H]5C[C@@H]4[C@@H]3CC[C@@H]2C1 254003349 XQNWOIOMJJWHCN-UXRHPSAASA-N 412.570 4.901 30 3 HJEF CSc1ccc(Oc2cc(/C(=N/O)NCc3c(F)cccc3F)ccn2)cc1 72184253 XLOVGJRIDCDRBI-UHFFFAOYSA-N 401.438 4.800 30 1 HJEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1 206026351 CKFHKAAQJAGUBZ-QRQCRPRQSA-N 402.487 4.692 30 1 HJEF COc1ccc(N=c2c(C#N)c3n(C)c4ccccc4n3c3ccccc23)cc1OC 377840124 GUNVYRPYQJVVGS-UHFFFAOYSA-N 408.461 4.705 30 1 HJEF C=CCn1c(C)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587575217 DQVMFSQLVAZKAH-RDGATRHJSA-N 414.461 4.767 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)Oc2ccc(C#N)cc2)N1 587731231 HZILFJINFPQBHA-VFGMZZLHSA-N 403.295 4.677 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc3ccccc3n2)N1 587780064 YCBSMECQECYQOB-PYDTXJQDSA-N 413.290 4.694 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br 587877567 BDDCQLOFDDLOJH-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC(C)=O)c(C(F)(F)F)c1 587913847 KSZQRBPWLVNKBL-UHFFFAOYSA-N 412.751 4.634 30 1 HJEF COc1cc(O)c([C@@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963193090 KFIFJSGICIQYLN-ATIYNZHBSA-N 414.505 4.796 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C=C(C)CC[C@@H]1OC(C)=O)[C@@H](C(C)C)CC[C@]2(C)O 2356654099 NSZIXPZUGSDDAQ-PPOWDTIZSA-N 406.563 4.586 30 1 HJEF O=[N+]([O-])c1ccc(/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1 17445214 LQYYVICTYPJDDJ-UHFFFAOYSA-N 413.043 4.778 30 1 HJEF biogenic Cc1ccc(OCCOc2ccc(CC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1 40410664 UKOXIAUSAMYRPH-UHFFFAOYSA-N 414.457 4.887 30 1 HJEF COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C#N)c1 40836625 ZPLLACAWHOCGKY-UHFFFAOYSA-N 420.881 4.665 30 1 HJEF COc1cc(OC)c(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1 45384451 UJMQJFQWXITVFC-MAEUFBSDSA-N 409.438 4.841 30 1 HJEF Cc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N(C)C)c(=O)oc3c3ccccc23)cc1 73157102 HRCXYFJXKCWQGI-OUKQBFOZSA-N 411.457 4.853 30 1 HJEF N#Cc1ccc(Nc2nccc(Oc3ccc(C(=O)c4ccc(O)cc4)cc3)n2)cc1 96923774 ZMHTUCKKDWCTBN-UHFFFAOYSA-N 408.417 4.821 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(Br)c2)N1 587678648 KYONOLHNJSVNIB-BTDLBPIBSA-N 424.111 4.652 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(OC2CC2)c1 587880953 HLZIAEDHUYLJPX-UHFFFAOYSA-N 408.712 4.898 30 1 HJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 104104314 PIACVVDDCPKGJI-QWODIWHTSA-N 417.527 4.505 30 1 HJEF CSc1sc(C)cc1[C@@H]1C2=C(CCCC2=O)N(c2cccnc2)C(=N)[C@@H]1C#N 169689292 YDFMJIZKFCFWNE-QAPCUYQASA-N 408.552 4.901 30 1 HJEF Cc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2cccc(C(F)(F)F)c2)c1 299850094 AFAXCBSJPRFCQR-UHFFFAOYSA-N 424.378 4.660 30 1 HJEF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586972574 IJVLBNXPNAAZND-SFHVURJKSA-N 418.444 4.564 30 1 HJEF O=Cc1ccccc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890061 NCLDPVHABOSBOM-UHFFFAOYSA-N 423.299 4.578 30 1 HJEF C[C@@H]1CSc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587899193 WHBPMNKLXFRPBP-CYBMUJFWSA-N 418.345 4.628 30 1 HJEF CC(C)N1C(=O)[C@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc21 963194885 UOMKKWBGFFQQKD-BDYUSTAISA-N 407.517 4.808 30 1 HJEF C[C@@]1(CCCCC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963473043 QJYQBMQSZIBDQB-SQJMNOBHSA-N 415.493 4.619 30 1 HJEF N#Cc1ccc(C2(N3CCC4(CC3)C(=O)NC[C@@H]4c3ccccc3)CCCCC2)cc1 40567324 AQUZJIIEEOPIKV-XMMPIXPASA-N 413.565 4.713 30 1 HJEF C=C[C@@H]1C[N+]2(c3ccccc3)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 169300929 DPPFQHISSOGLQW-PBZUOLMESA-N 401.530 4.879 30 1 HJEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12 1857589887 HYUVCJOVTHAHSQ-IIBYNOLFSA-N 424.909 4.715 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(C(=O)OC)c(O)c(NC=O)c1O 2356835204 KPLQQIBAHHFOHE-PQKADMFESA-N 415.530 4.794 30 1 HJEF CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(Cl)c1 28825118 GTLCRPKCYIDHGJ-UHFFFAOYSA-N 419.352 4.579 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(=NNc5ccccc5)CC4)[C@H]3C[C@@H]12 82051959 BPYWZHZWGPPDDE-IUSCBXDMSA-N 421.585 4.865 30 1 HJEF COc1cccc(Cn2cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c3ccccc32)c1 169344584 QAHCNCVNSLMQAR-RMORIDSASA-N 413.429 4.726 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccn2)s1 587897479 FUQWNUFGYUOABW-UHFFFAOYSA-N 401.318 4.827 30 1 HJEF CCCCC#Cc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675392 WXBGUTRADIFGQM-IGKIAQTJSA-N 412.533 4.965 30 1 HJEF C=C(C)c1nc(-c2nc(C=C[C@H](OC)[C@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356574071 MIUFOGFASQSNPX-BBRMVZONSA-N 420.556 4.667 30 1 HJEF O=C(OCc1ccccc1)/C(C(=O)c1c(Cl)cccc1Cl)=C1/C=CC=CN1 199401332 NZLJFCSOKLCNRS-ZPHPHTNESA-N 400.261 4.847 30 3 HJEF C=C1[C@H](C)CC[C@]2(C)c3c(C=O)cc(C(C)C)c(OC(C)=O)c3O[C@H](OC(C)=O)[C@H]12 13300242 DKEKEHHJXNEYND-FACLSTBOSA-N 414.498 4.689 30 1 HJEF biogenic Cc1c(C(=O)c2ccc(C#N)c3ccccc23)c2ccccc2n1CCN1CCOCC1 13742586 UPMARMNIDOFZNU-UHFFFAOYSA-N 423.516 4.538 30 1 HJEF COc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(OC)c(OC)c3)c2)c1 82149886 ADGORNBDNFUYSV-UXBLZVDNSA-N 419.477 4.866 30 1 HJEF Cc1cccc(Cl)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194413 CNJUVRVCZPLHQT-UHFFFAOYSA-N 417.849 4.647 30 1 HJEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12 587092585 VOMNCBUMXZFXRS-UHFFFAOYSA-N 421.688 4.505 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c[nH]c3cc(F)ccc23)N1 587731219 KWSQFKMRTYTMGW-GIPWTMENSA-N 416.269 4.900 30 1 HJEF C=C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 49089114 AIWFCANTYRMORD-MRXNPFEDSA-N 416.429 4.903 30 1 HJEF biogenic C=CCN(C)c1nc(NC[C@@H](C)c2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067297 VBPZFSSARGMRCG-QGZVFWFLSA-N 405.502 4.510 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 103624083 URVZRXHSKIAJSM-BEMUQGHPSA-N 423.490 4.852 30 1 HJEF N#Cc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540816 RFHGAVPTOHZTBW-RXVVDRJESA-N 422.234 4.729 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C(C)C)CC[C@@H]2[C@@H](OC(=O)C(C)=CC)C1=O 2356460353 RCRXCWHJSLXPPV-IQTDLIMSSA-N 416.558 4.960 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]13C 2356619041 RQXMDHORTHYWCP-JHZVCWIPSA-N 414.542 4.570 30 1 HJEF CC(=O)Nc1ccc2c(c1)/C(=N\Cc1ccc(C)cc1)N=C2NCc1ccc(C)cc1 26672719 LHOJPONVWDSHCT-UHFFFAOYSA-N 410.521 4.759 30 1 HJEF CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 27212592 DUBHNQVGESAENE-JVXJPHHGSA-N 420.638 4.529 30 1 HJEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccccc2)c(OC)c2c1C(=O)C=CC2=O 72179656 VDTGGHQMUFTWJN-HXUWFJFHSA-N 420.461 4.893 30 1 HJEF C=CCO/C(O)=C1/C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 103539362 DCAAHBCXPVHDBG-SADKCHQCSA-N 405.454 4.721 30 1 HJEF N#CC[C@@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585878 HZRSYBDITLFOED-RDGATRHJSA-N 408.413 4.711 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCCC#N)c2)N1 587728967 BOOSTOCPZLUURP-RBZFPXEDSA-N 403.295 4.894 30 1 HJEF CC(=O)Nc1ccc(C(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878434 CXTZFIQEKGJNBZ-UHFFFAOYSA-N 417.336 4.786 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCN1Cc3ccccc3N[C@H]12 963195343 OPJVAMZGAOQCIR-PFBJBMPXSA-N 406.533 4.662 30 1 HJEF C=C1CCC=C(C)CC[C@H](C(=C)C)[C@H](OC(C)=O)C=C(COC(C)=O)CC[C@H]1O 2356333818 WQNIEVFAUJDIHE-WXFUMESZSA-N 404.547 4.818 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)C=C[C@H](C)CC[C@@H]1O 2356799529 UNXILHAMJQZVCA-KHCIMGHTSA-N 406.563 4.586 30 1 HJEF CCCCN(CCCc1ccc(O)c(OC)c1)/C(S)=N/CCc1ccccc1 13487688 KRVKLROFPCRTFP-UHFFFAOYSA-N 400.588 4.964 30 1 HJEF Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3cc[nH]n3)cc2Cl)c1 34799989 IJCQFRPHONNGRV-UHFFFAOYSA-N 419.847 4.715 30 1 HJEF CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584205 ZKCYUNQFSFGHND-SMIHKQSGSA-N 424.578 4.811 30 1 HJEF biogenic,in-vitro Cn1c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc2ncnc(Cl)c21 963192300 JBACWCUVLBWBOZ-VXKWHMMOSA-N 413.912 4.834 30 1 HJEF CC(=O)OCC1=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]2C1=O 2356651720 ZNJXRPDYPGYTCI-BJKOFHAPSA-N 400.515 4.575 30 1 HJEF CC(C)C(=O)N(CCCCC#N)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682584 OREZBGBKIZUJOU-UHFFFAOYSA-N 410.358 4.682 30 1 HJEF CC(=O)C1=CC[C@@H]2[C@]3(C)[C@@H](C[C@H]4[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]24CO)OC(=O)[C@@H]13 32296312 VDBPCCVBAJLGOR-JWZWEURHSA-N 414.586 4.695 30 1 HJEF CCCCCCCC(=O)OC[C@H](COC(=O)C(C)(C)C)OC(=O)Cc1ccccc1 73409561 SEBZOKLJHUYDPT-HXUWFJFHSA-N 420.546 4.634 30 1 HJEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 169312713 DPOQWFKQDSSZTF-BJMVGYQFSA-N 411.845 4.728 30 1 HJEF C=C1CC/C=C(/C)CC[C@H](C(=C)C)[C@@H](OC(C)=O)/C=C(/COC(C)=O)CC[C@H]1O 169317647 WQNIEVFAUJDIHE-IYCDFDSCSA-N 404.547 4.818 30 1 HJEF CCC(=O)[C@H](C)C=C(C)C1=C(C)C(=O)C(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C 2356617257 WKECBESDKQBOQM-SHZVTRLKSA-N 412.526 4.930 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OC[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791589 QBLPQGCPHVNTFS-KJWIQCNYSA-N 418.618 4.549 30 1 HJEF in-vitro N#Cc1nc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2nc1C#N 587073816 OZBDQRNIKJEFFQ-ATVHPVEESA-N 410.868 4.923 30 1 HJEF O=N[C@H]1CCCOc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884144 FAAUMZCCEAQDIN-IBGZPJMESA-N 417.292 4.684 30 1 HJEF CCCCNC1CCN(CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1 28469668 UGTJEVPEYUPLSR-VWLOTQADSA-N 415.622 4.755 30 1 HJEF COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2OC)cc1OC 40380785 DMTWTBBJQAQFID-UHFFFAOYSA-N 400.438 4.871 30 1 HJEF COc1ccc(/C=C/C(=O)c2ccc(OC[C@@H]3CS3)cc2OC[C@H]2CS2)cc1 66251719 BJHGKLKPMOYJOV-LHYZHMFMSA-N 414.548 4.580 30 1 HJEF CCc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1 96271608 CILMTXQCAYCRDU-UHFFFAOYSA-N 407.495 4.726 30 1 HJEF CC1(C)C[C@H](Nc2ccc(Br)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 103269117 LVDWHNNSPPTBKQ-INIZCTEOSA-N 412.283 4.762 30 1 HJEF C=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C/[C@H]2OC(C)=O 169296123 DAZXNYZIFCXZQR-VIZQQWCGSA-N 402.531 4.714 30 1 HJEF CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)[C@H](OC(=O)CC(C)C)C[C@@H](OC(=O)CC(C)C)C3(C)C 238775083 ZWWVWQYWISYRIM-VNDTUPJBSA-N 418.574 4.730 30 1 HJEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc4cc(Br)ccc4o1)[C@@H](C2)C3=O 587416472 CBODWVDLCBWYNS-BTYIYWSLSA-N 424.250 4.760 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)cc1C(F)(F)F 587893156 VHUDQIBWGODSDA-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF CC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2C[C@H](O)C(C)C)c(O)cc1O 2356631919 AFMHRYJHHOVINW-QHCPKHFHSA-N 410.510 4.768 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188871 CKIDATLRUHCUAK-ZVCMQJFSSA-N 400.607 4.502 30 1 HJEF CC(C)(OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)C(F)(F)F 45337980 WVZHWMOUWVTHJS-UHFFFAOYSA-N 403.360 4.662 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccnc3ccccc23)N1 587780286 ZVVMMVNPSYNVPC-YDZGXFTCSA-N 413.290 4.694 30 1 HJEF CC(C)CNCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892999 JOIAMLHZBPEDGV-UHFFFAOYSA-N 421.343 4.589 30 1 HJEF N#CCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894393 HQWGIVQYGDBJJY-UHFFFAOYSA-N 403.284 4.689 30 1 HJEF Cc1ccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)cc1 1857552409 STHISLKFELDHPW-AFUMVMLFSA-N 403.449 4.880 30 1 HJEF N#Cc1cnc2c(O)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1 14977354 DAHZWEISUBICKV-UHFFFAOYSA-N 408.824 4.683 30 1 HJEF C=CCN(C)c1nc(NC[C@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 82067103 LLLHDPJEILEHSY-UWVAXJGDSA-N 423.561 4.779 30 1 HJEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)nc1-c1ccc(Cl)cc1)[C@@H](C2)C3=O 587423597 WETZWVDPBYQAFO-SBUREZEXSA-N 419.868 4.614 30 1 HJEF N#Cc1cccc(Cl)c1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950900 DUEJNHIIDLDWHF-LJQANCHMSA-N 406.835 4.971 30 1 HJEF CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(CC2=C(O)C(C)=C3C(=CO[C@H](C)[C@@H]3C)C2=O)=C1O 2356342444 ANUXSVFRJVLLSU-LWWSYDQCSA-N 424.493 4.677 30 1 HJEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1CCC1=CCOC1 2356587580 PUEYPOOQZNJSBJ-SXNDVHNNSA-N 402.575 4.982 30 1 HJEF COC(=O)C1=CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@H]1C=O 2356855961 RVBLPMURDZANJY-GEIVZXDLSA-N 416.602 4.941 30 1 HJEF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(O)c1 587241352 ZMGAJPAWXCWQRI-UHFFFAOYSA-N 416.868 4.950 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cn(C)c3ccccc23)N1 587756745 LVJWMARODPHQNQ-LRTDBIEQSA-N 412.306 4.771 30 1 HJEF N#CC[C@@]1(c2c[nH]c3cccc(Cl)c23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962704730 DBYXJJWRZZVSOD-FXAWDEMLSA-N 417.818 4.624 30 1 HJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21 963114333 STENCDYONBBXPE-WZONZLPQSA-N 402.429 4.506 30 1 HJEF CC1(C)C(=O)C=C[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 2356391651 WZPANUTWHFNPFJ-CLYMVPJZSA-N 410.554 4.639 30 1 HJEF CO[C@]12CCCCCCCCC[C@@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)C 40475239 VEMUKSACYPYSKJ-ZLCZMRIVSA-N 416.606 4.773 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1 103931447 FTQRGJWYJOUALE-MHIBAPTDSA-N 418.493 4.855 30 1 HJEF COc1ccc2c(c1)c(C(=O)C1=C(O)C(=O)OC1)cn2Cc1ccc(C(C)(C)C)cc1 169312681 FTAIIYVDVYSLIT-UHFFFAOYSA-N 419.477 4.547 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1cccc(C#N)c1)(c1ccc(Cl)nc1)O2 587378894 FISRMZQAWASBOQ-QHCPKHFHSA-N 403.869 4.601 30 1 HJEF C=CCSc1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1Cc1ccccc1 587453804 UCXJDOZPOMVYDQ-WZONZLPQSA-N 418.518 4.707 30 1 HJEF C#CCOc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587563451 HNYHPMSMUKEKNU-UHFFFAOYSA-N 406.077 4.767 30 1 HJEF COc1cccc2cc3c(nc12)[C@@]1(C=C(B2OC(C)(C)C(C)(C)O2)C[C@@H](C)C1)NCC3 963056943 NRKLUMBHIXCSSS-PUAOIOHZSA-N 420.362 4.572 30 1 HJEF Cc1cccc2c1[C@H](c1ccc(F)cc1C#N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854315 NVELEVBUENEEKR-GCJKJVERSA-N 424.472 4.732 30 1 HJEF O=c1c2ccccc2oc2cc(OC[C@H]3CO3)cc(OCc3cccc(Cl)c3)c12 1772603306 MRZDSDAGAOVNJK-KRWDZBQOSA-N 408.837 4.956 30 1 HJEF C=C(C)[C@H]1[C@@H]2CC(=O)C(C)=CCCC(C)=C[C@H](OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O 2356681720 DAZXNYZIFCXZQR-FGQYTZQDSA-N 402.531 4.714 30 1 HJEF CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(N)=O)cc1N[C@H]2c1c(F)cccc1Cl 43079324 YOMGROXRPCRAMN-FQEVSTJZSA-N 413.880 4.800 30 1 HJEF C[C@@H]1CN(Cc2cccc(C#N)c2)CCN1c1ccc(NC(=O)c2cccs2)cc1 45195975 BVSKDPOEQPNAKP-GOSISDBHSA-N 416.550 4.583 30 1 HJEF N#Cc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179184 NXSDDUSGRCBYCY-UHFFFAOYSA-N 424.464 4.568 30 1 HJEF COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)c1 103301024 WDKQVGOPKHWSBC-RFAWQRTRSA-N 411.457 4.878 30 1 HJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(Cl)cc2c1=O 104033273 OWRQSQKANUADSX-HXTJDARSSA-N 413.857 4.818 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@@H](N)[C@@H](C)C2)ccc2[nH]ccc12 169317955 RPNJNSYKOCVWFK-FYHGARGNSA-N 414.557 4.559 30 1 HJEF CC(C)(C)Oc1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(N)cc1F 587136159 KOTBOJSJIIJGKP-UHFFFAOYSA-N 403.255 4.763 30 1 HJEF N#CC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339193 FJVRAFOZLKKZDG-GMAHTHKFSA-N 418.380 4.608 30 1 HJEF C=CCn1c(C)cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587750633 JFLOIQZMWDFLPW-YEJXKQKISA-N 416.338 4.884 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2sc(Cl)nc12 587898965 QECAVVZBMFUOJQ-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl 1857603355 QURGCACNSJIUFS-UHFFFAOYSA-N 405.306 4.724 30 1 HJEF CCC(=O)[C@H](C)C=C(C)[C@@H]1[C@](C)(c2oc(OC)c(C)c(=O)c2C)C=C(C)[C@H]2O[C@@]21C 2356697885 VHCXZJRVPNRHEA-IZXOITMCSA-N 414.542 4.818 30 1 HJEF O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2 13580009 YFASBKSHVUWDQT-MRXNPFEDSA-N 408.292 4.692 30 1 HJEF O=C(O)CCCCCO/N=C(/c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 13738894 HYJNXVDECKJAJZ-AHSYQONNSA-N 405.498 4.733 30 1 HJEF CCCCCCCCCOC(=O)CCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 43562113 SDVWMGNKNIAWCB-UHFFFAOYSA-O 424.539 4.680 30 1 HJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccncc2)cc1 299871044 XQVLEAQELYAORD-QHCPKHFHSA-N 416.521 4.916 30 1 HJEF C=CCOc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587656815 QAUIUIGCNVMFAT-UHFFFAOYSA-N 418.399 4.595 30 1 HJEF O=C(C[C@]1(C(F)(F)F)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)C(F)(F)F 963119072 YYWPCHAWHQPGBR-BXUZGUMPSA-N 419.287 4.761 30 1 HJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OP(=O)(N1CC1)N1CC1 2356552426 QCLKOEHQDXOBGN-ZKPZVSKHSA-N 418.518 4.643 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12 2356703237 SRWHWJLUDSYHLO-PWSUCKKWSA-N 422.521 4.987 30 1 HJEF Cc1ccc([C@@H]2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)cc1 104102292 KJHUTEHXJQPRAC-HXUWFJFHSA-N 405.457 4.639 30 3 HJEF C#CCCC(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149928769 HXPJVEUCUJIZMO-IBGZPJMESA-N 402.538 4.670 30 1 HJEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 208540299 QJSWSNAZIVGTFZ-XXGFQYSNSA-N 414.885 4.610 30 1 HJEF C=C(C)C(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C 238740718 CZMNTPPTNJJVRX-WEDATODHSA-N 412.482 4.795 30 1 HJEF CC(C)(C)C(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879475 QCTSNNPGMYXJSK-UHFFFAOYSA-N 417.336 4.688 30 1 HJEF CC1(C)OC(=O)Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884466 LRRCXDVLCDRHNM-UHFFFAOYSA-N 417.292 4.501 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cnc1Cl 587892148 ZVQCREOQWKYDKL-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF COc1ccc2c(c1)[C@@]1(CCN2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963198697 WGLLVMHQMSZTBU-RRPNLBNLSA-N 409.533 4.902 30 1 HJEF C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=C[C@H]1O 1772578920 YKNRYABGUFWORS-DVQFLJRXSA-N 419.565 4.554 30 1 HJEF C[C@@H]1C(=O)[C@@H](C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12 1857600182 ZJPWPENZDAACRJ-TZPQVHIMSA-N 408.505 4.817 30 1 HJEF COc1ccc(-c2c(C#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857609291 QEDUQHUCBLINEC-UHFFFAOYSA-N 418.456 4.904 30 1 HJEF C=C[C@]1(C)CC[C@H](C(=CC[C@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 2356614047 FUFQAOKYRMAMKF-AYEXWZOKSA-N 406.563 4.753 30 1 HJEF CCCCCC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@@]1(C)[C@H]2CC(=O)CCCCC 2356674235 ZSFDLWIESMGFDS-HUVFLSCGSA-N 404.547 4.903 30 1 HJEF C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)/C(=N/OCc2ccccc2)C[C@@H]1c1ccccc1 169342027 AAQYRNBYIMCLCE-YZCVYYFLSA-N 418.537 4.581 30 1 HJEF C=CCN(C(=O)Nc1ccc(Cl)cc1)c1cc(O)n(-c2ccc(OC)cc2)c1O 169688008 VQODPAWVZMFICX-UHFFFAOYSA-N 413.861 4.775 30 1 HJEF C[C@@]12C=CC(=O)[C@@]3(C)C4=CC[C@@]5(C)C(=CC[C@@H]5c5ccoc5)[C@@]4(C)[C@@H](O)[C@@H](OC1)[C@H]23 255256903 OWLLDTUTOCLUSW-QZLNPPOWSA-N 406.522 4.577 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2c1 587018944 CYCSPEXJNRXJHU-UHFFFAOYSA-N 408.874 4.779 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550758 YHSHLQDYZHHOGE-NZQKXSOJSA-N 406.821 4.761 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2nc(N)c(C#N)cc2c1 587911673 MDMXHEZQZVWOSA-UHFFFAOYSA-N 412.674 4.513 30 1 HJEF COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccccc4C#N)ccc3o2)cc1 1857753820 HZAUECBRVKKZSI-HNNXBMFYSA-N 413.433 4.781 30 1 HJEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356609397 YDTFPJLCEUJNLZ-SIKLNZKXSA-N 424.493 4.716 30 1 HJEF COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1 64256532 KDOSTLHBGXFZMC-MOSHPQCFSA-N 420.461 4.850 30 1 HJEF COc1cccc(CN/C(=N\O)c2ccc(C)nc2Oc2cccc3c2CCCC3)c1 72141389 AHCFLBOXELFUAW-UHFFFAOYSA-N 417.509 4.995 30 1 HJEF COc1ccc(OC)c(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2cc(OC)ccc2OC)c1 103191701 BUVZLCVTWPPBCZ-FNCQTZNRSA-N 424.493 4.612 30 1 HJEF COc1ccc(CSc2nc([C@H](C#N)c3cccc(Cl)c3)c(C)c(=O)[nH]2)cc1 103299821 YOSJUSJXIKUFTC-GOSISDBHSA-N 411.914 4.688 30 1 HJEF 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 299854238 WMRMEOMMUCWUBZ-RJKHXGPOSA-N 422.587 4.953 30 1 HJEF CCCCCCNS(=O)(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587918410 QMSLUMATWBDFNO-UHFFFAOYSA-N 405.947 4.607 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C=C(C)CC[C@@H]1OC(C)=O)[C@@H](C(C)C)CC[C@@]2(C)O 2356654098 NSZIXPZUGSDDAQ-PEOLYXCJSA-N 406.563 4.586 30 1 HJEF C=C1[C@@H](C)CC[C@]2(C)c3c(C=O)cc(C(C)C)c(OC(C)=O)c3O[C@H](OC(C)=O)[C@H]12 13300245 DKEKEHHJXNEYND-QYWOFAKWSA-N 414.498 4.689 30 1 HJEF C=C(C)[C@@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2 14618656 KOYTWDRAYNCQMX-IBGZPJMESA-N 420.461 4.535 30 1 HJEF biogenic CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCC)OC(=O)CNC=O 49878388 CCKRSVWPCJJLMW-HKBOAZHASA-N 411.583 4.687 30 1 HJEF O=C(Nc1ccccc1C(F)(F)F)C(Br)(C(F)(F)F)C(F)(F)F 68574730 FZWVLMDWKWYFFS-UHFFFAOYSA-N 418.053 4.902 30 1 HJEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c(C(F)(F)F)c1 587892477 IIHMZSMSMRKQRB-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF C=C(C)COc1ccc(C=C[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 2356570657 QOFJPCHQBQMWEG-SANMLTNESA-N 418.537 4.596 30 1 HJEF COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CC(C)(C)O)cc1 36388697 FRATWCAITIPTJT-UHFFFAOYSA-N 407.535 4.536 30 3 HJEF COc1ccc([C@H]2NC(=S)N(Cc3ccc(Cl)cc3)C(C)=C2C(C)=O)cc1 199727602 FCFOTCLRZSVTNR-HXUWFJFHSA-N 400.931 4.643 30 3 HJEF Cc1cccc(O/N=C/c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)c1 58494408 MVOGAQJNNUYMQZ-DHRITJCHSA-N 409.392 4.648 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O 100982877 RHQMCFCIUWEANS-AZUAARDMSA-N 400.556 4.533 30 1 HJEF COc1ccc(C(=O)/C=C/c2ccc3[nH]c4c(c3c2)CC(=O)Nc2ncccc2-4)cc1 169349946 OTBRZUXHCVVLKX-VZUCSPMQSA-N 409.445 4.629 30 1 HJEF C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587599778 ZXADARMCEBIOBH-ZJSXRUAMSA-N 404.418 4.669 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710866 UTCKUGLLTNCMEB-DYZYQPBXSA-N 413.212 4.800 30 1 HJEF CC#CCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963449190 QYGGRZMDCYBVAT-VXKWHMMOSA-N 400.478 4.554 30 1 HJEF CCC(=O)O[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)CC)CC[C@H]12 2356317896 YXMVVUNPKPIUQA-PLLURQCWSA-N 416.558 4.772 30 1 HJEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 2356416083 IBYXDWNHLOGYIN-QSUWSYEQSA-N 424.581 4.781 30 1 HJEF [N-]=[N+]=Nc1ccc2oc(O)c(Cc3c(O)oc4ccc(N=[N+]=[N-])cc4c3=O)c(=O)c2c1 13809312 ZAVDTCPEZPZVBY-UHFFFAOYSA-N 418.325 4.785 30 1 HJEF C=C[C@](C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2 31169277 JSGVRMXIAILPPO-LEUNEKCPSA-N 406.563 4.730 30 1 HJEF biogenic,in-vitro O=C(NO)[C@@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12 95553337 YTIJYZSHKXQXQT-RUZDIDTESA-N 409.489 4.681 30 1 HJEF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]13C 238749750 RQXMDHORTHYWCP-QEDMXYSGSA-N 414.542 4.570 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 254010966 ZXHLDNILIVGKPC-XERPWJGBSA-N 422.521 4.795 30 1 HJEF N#Cc1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 587000335 MAMQZULJBTZHGI-UHFFFAOYSA-N 404.271 4.871 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(Br)c2)N1 587678651 KYONOLHNJSVNIB-DYZYQPBXSA-N 424.111 4.652 30 1 HJEF NC(=S)N/N=C(\CCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 29049191 JFGRHCAKWZRTBW-CVKSISIWSA-N 419.394 4.894 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(=NNc5ccccc5)CC4)[C@H]3C[C@H]12 82051958 BPYWZHZWGPPDDE-CFXNPWLASA-N 421.585 4.865 30 1 HJEF C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1 299867083 PVAHNJQQAFBHBW-UHFFFAOYSA-N 415.581 4.962 30 1 HJEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1ccc(F)cc1)CC2=O 587472670 UNPKKCWNDQZQDK-QFIPXVFZSA-N 419.456 4.967 30 1 HJEF Cc1c([C@@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)sc(O)c1C#N 962635660 IRHGITWKRWJELV-NBGIEHNGSA-N 415.562 4.644 30 1 HJEF COc1ccc2c(c1)[C@]1(CCN2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198699 WGLLVMHQMSZTBU-SXOMAYOGSA-N 409.533 4.902 30 1 HJEF CC1(C)C(=O)[C@H]2O[C@@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356442122 OWQKEXRIKMHBLZ-QDZNDEKASA-N 410.554 4.879 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H](O)C(=CCOC(C)=O)COC(C)=O 2356521744 KNUQLEMGQJTBTH-QNBQWMASSA-N 406.563 4.589 30 1 HJEF C/C(=N\OCC(=O)O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28762135 XAGUWRURLDNOJK-OEAKJJBVSA-N 403.475 4.696 30 1 HJEF C=C(C[n+]1ccc(-c2cccc(O)c2)cc1)c1ccc(I)cc1 29135053 FWHAAMZIEXJYLI-UHFFFAOYSA-O 414.266 4.665 30 1 HJEF C=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 102406991 QJCAKHFDAQXFOK-KRURDVEGSA-N 400.534 4.842 30 1 HJEF CC1(C)O[C@@]23CC[C@@H]1[C@H](N)[C@@H]2C#C[C@@H]1C=C[C@H](c2ccc(O)cc21)[C@@H]1CCC[C@H]3C1 103574208 SSHLJPOBHJHZBS-CCGMUBJTSA-N 403.566 4.854 30 1 HJEF biogenic,in-vitro CC(C)(O)/C=C/C[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3O)cc(O)c2O1 299825689 NAYGGPCSDZOHBC-GIKIBMLTSA-N 422.477 4.581 30 1 HJEF COc1ccc(/C=C/C(=O)c2ccccc2-c2ccc(OC)c(OC)c2OC)cc1O 299869093 UAEVBOUBMZEDFZ-FMIVXFBMSA-N 420.461 4.990 30 1 HJEF CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1 1772611034 IWSKSGANJCFPOB-NTEUORMPSA-N 408.498 4.729 30 1 HJEF N=C(N)c1ccc(/C=C2\CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 13803377 FMUJSNADNLVZIJ-YHARCJFQSA-N 400.526 4.645 30 1 HJEF Cc1ccc(COc2n[nH]c(=S)n2/N=C/c2c[nH]nc2-c2ccc(Cl)cc2)cc1 103280122 DUMSBHFRLGEFTI-FOKLQQMPSA-N 424.917 4.754 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(OC)c1 103993246 UTHIZEJFLUKRLA-NRFANRHFSA-N 411.498 4.877 30 1 HJEF Cc1cc(Br)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895989 JCAROBBATRVNNN-UHFFFAOYSA-N 417.155 4.836 30 1 HJEF Brc1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)cc1 1857651565 VCLSINJWKLATMO-LHETYWLASA-N 402.380 4.838 30 1 HJEF CC(C)=CCc1cc(C=CC(=O)c2cc(C[C@@H]3OC3(C)C)c(O)cc2O)ccc1O 2356725092 ILQRINBDEUIQSX-DEOSSOPVSA-N 408.494 4.928 30 1 HJEF Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2/C(S)=N/c1ccc(OC(F)F)cc1 5656376 FEOXOHPXLUFMCN-MJGOQNOKSA-N 403.498 4.822 30 3 HJEF CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]2CC[C@]2(C)C(=O)[C@@H](F)C[C@H]32)C1 61946748 FWJOCDUPPRAEDZ-XCKFYVCGSA-N 404.522 4.603 30 3 HJEF CCCCCCCCCC[C@H](N)C(=O)N(CCCN(C)C)OCc1ccccc1 64550009 AJZYOBNJRDZECV-QHCPKHFHSA-N 405.627 4.757 30 1 HJEF CC(C)(C)C#Cc1cc(N2C(=O)C(C)(C)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 221764643 SQHNZVUDSZIKCT-SFHVURJKSA-N 417.571 4.935 30 1 HJEF C=CCc1cccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12 587065029 YLXCVEHONUVVSU-UHFFFAOYSA-N 405.885 4.853 30 1 HJEF N#CC[C@@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553524 FQGWAEZFVSQFQM-XXBNENTESA-N 423.371 4.764 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C(F)F)[nH]c2c1 587892270 OPCHOLYWDBUDRV-UHFFFAOYSA-N 408.235 4.518 30 1 HJEF C#C[C@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772598132 ZBLNLGSDWDYKQP-AWEZNQCLSA-N 412.490 4.581 30 1 HJEF COC1=CC(=O)C(c2c(C)cc(OC)c3c(OC)cccc23)=C2C[C@H](C)NC(C)=C12 2356786259 ZOCRDEPTFFVFKW-AWEZNQCLSA-N 405.494 4.688 30 1 HJEF CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(C[C@H]3OC3(C)C)c1)CC2=O 14780793 NTHBAQJPQOMDRE-FCHUYYIVSA-N 424.493 4.739 30 1 HJEF biogenic Cc1cc(NC(=O)c2cccs2)ccc1O[C@H]1CCN(Cc2ccc(C#N)cc2)C1 45167846 QHYJREHZTVIZAE-NRFANRHFSA-N 417.534 4.834 30 1 HJEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c12 587396165 XCVCLMYQNNOKQO-XMMPIXPASA-N 400.482 4.555 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ccccn2)cc1 587886339 NLVNWANKHHYTHN-UHFFFAOYSA-N 424.331 4.711 30 1 HJEF CC(C)CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356796080 MUFBGTPGYVEVOH-DCUBPLSFSA-N 420.634 4.511 30 1 HJEF C=CCN(C)C[C@H]1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1 26577297 BWANFZQBRZNMHO-NRFANRHFSA-N 403.353 4.780 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@]12C 29404464 SLDFOQSQCMALNO-DYTPHWALSA-N 403.611 4.596 30 1 HJEF C=CCc1ccc(Oc2ccc(/C(=N/O)NCc3ccc(OC)cc3)cn2)c(OC)c1 72180763 XAMKQWDZQLVZIQ-UHFFFAOYSA-N 419.481 4.545 30 1 HJEF Cc1nnc2n1-c1sc(C#C[Si](C)(C)C)cc1C(c1ccccc1Cl)=NC2 169964087 ULVQLWDSHNVJNE-UHFFFAOYSA-N 411.006 4.871 30 1 HJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOCc3ccccc3)cc12 202398149 AAAFJOVTHDHBBR-UHFFFAOYSA-N 412.445 4.796 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]13C 238752742 RQXMDHORTHYWCP-UHGMAVJCSA-N 414.542 4.570 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](OC(=O)/C(C)=C\C)C[C@H]2C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1O 299814268 UUQIWSHEXZBHKY-RGNQYELNSA-N 418.574 4.752 30 1 HJEF N#Cc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542121 XASGQOHUNODQIT-NQIIRXRSSA-N 422.234 4.729 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(Br)c2)N1 587684625 ZGAAOAUSDASLIV-BTDLBPIBSA-N 424.111 4.652 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(F)(F)F)c(F)c1 587893153 VEKAXZFKMDHCAS-UHFFFAOYSA-N 418.217 4.948 30 1 HJEF Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C#N)nc3)n2)cc1 84709692 AVCYOMQNQWVUMO-UHFFFAOYSA-N 408.469 4.986 30 1 HJEF CCN(C)CCCc1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCC(C)CC2)c1 146948995 ABXUGLCSNLEFSS-UHFFFAOYSA-N 408.546 4.524 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1 586965658 NZCCUMBUSFIPSB-UHFFFAOYSA-N 420.929 4.897 30 1 HJEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1Cl 587876146 AASIEQAWPXCOGG-UHFFFAOYSA-N 415.103 4.823 30 1 HJEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C 2356397087 GETBCYWUQYDOGR-HZQHDGKWSA-N 406.563 4.752 30 1 HJEF CC(C)=CCc1cc(C(=O)C=Cc2ccc(O)cc2C[C@@H](O)C(C)C)c(O)cc1O 2356631917 AFMHRYJHHOVINW-HSZRJFAPSA-N 410.510 4.768 30 1 HJEF O/N=C(\N[C@H]1CCc2ccccc21)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72102706 LVZMRXLIZXSLTN-INIZCTEOSA-N 417.362 4.843 30 1 HJEF O=C1CCCC(Nc2ccccc2Cl)=C1S(=O)(=O)Nc1ccccc1Cl 103188585 KYGANJZPUAQRSM-UHFFFAOYSA-N 411.310 4.812 30 1 HJEF CCCCCCCCOc1ccc(-c2noc([C@@](C)(N)CO)n2)cc1C(F)(F)F 103238231 QGNIPUMFGZYROQ-IBGZPJMESA-N 415.456 4.661 30 1 HJEF C#CCN(Cc1nc2c(C)ccnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194028 XZEDQPLDSGJAQU-UHFFFAOYSA-N 422.488 4.651 30 1 HJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587594299 GFVIZBPOFGDNMI-DHLKQENFSA-N 416.429 4.506 30 1 HJEF C[C@H](Oc1ccc(C#N)cc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587731230 HZILFJINFPQBHA-UVARLRKDSA-N 403.295 4.677 30 1 HJEF N#Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878320 XRLNEDYYPDEYOQ-UHFFFAOYSA-N 412.103 4.882 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356589325 DVKPQUODMCSSOH-HOXGUEKBSA-N 414.542 4.570 30 1 HJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC 2356662705 CSECYHNWAWCJBQ-KYCXLWKUSA-N 416.558 4.643 30 1 HJEF CC(C)(C)OC(=O)N1CCc2c(n(C(=O)OC(C)(C)C)c3ccccc23)[C@H]1CC=O 95554913 ONSQNELDKKUDIQ-GOSISDBHSA-N 414.502 4.848 30 1 HJEF C=CCc1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c12 587238812 GFWFGZQTAZWLMB-TVVUZDRGSA-N 411.546 4.846 30 1 HJEF COc1ccc(-c2oc3c(c2C#CC2(O)CCCCC2)[C@H](OC(C)=O)CCC3)cc1 95571454 JPLNLZOPGMEOIZ-OAQYLSRUSA-N 408.494 4.942 30 3 HJEF Cn1cncc1[C@H](OCc1ccc(C#N)nc1-c1ccccc1)c1ccc(C#N)cc1 13489611 UGQZHVGAYVWKBH-RUZDIDTESA-N 405.461 4.532 30 1 HJEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2F)cc1)C(F)(F)F)C(=O)NCC#N 14971222 HCERRVOHXYKRJP-PMACEKPBSA-N 421.438 4.740 30 1 HJEF CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc([N+](=O)[O-])cc1C#N)CC2=O 587472847 NHVMHUOEUMPDFU-JOCHJYFZSA-N 417.421 4.622 30 1 HJEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)COc1ccc(C#N)cc1 587858868 OCZLBIWRQJUBLC-UHFFFAOYSA-N 416.264 4.846 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1N 587900167 LZZPBERMXPQGQQ-UHFFFAOYSA-N 415.512 4.856 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(SC(F)(F)F)cc([N+](=O)[O-])c1O 587915506 WDWOXQXMZBBWRW-UHFFFAOYSA-N 403.765 4.974 30 1 HJEF CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CCC(C)=C[C@@H]12)C3(C)C 1857742061 AQRLTVSUAUFMHY-YZGCAMJBSA-N 416.558 4.794 30 1 HJEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(O)CC[C@@H]1OC(=O)NCCCC 71316420 AJWNTAWUXCZGME-IBKCSTKSSA-N 419.606 4.994 30 1 HJEF N#C[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCCC1 95897577 WLAKSCYBSDJYTC-QLTKDOQRSA-N 400.522 4.616 30 1 HJEF CC(C)(C)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587878052 YPHZFLNUUPTXSI-UHFFFAOYSA-N 414.336 4.786 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2nnc(-c3ccccc3)c2N)cc1 587906017 PDXMBBZZIZRNNC-UHFFFAOYSA-N 414.896 4.637 30 1 HJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356381272 GKUUGJSKENHZEX-QEFHDYNCSA-N 406.563 4.892 30 1 HJEF CC(=O)C[C@@H]1CC(=O)C(CO)=C[C@@](C)(CCC=C(C)C)[C@H]1C=COC(=O)C=C(C)C 2356766463 HQVQHJKGXAFDKQ-JLRUASKGSA-N 416.558 4.865 30 1 HJEF FC(F)(F)Oc1cc(Br)cc2[nH]c(C=NOCc3ccccc3)nc12 587190498 OYVLOVIWZGXXII-UHFFFAOYSA-N 414.181 4.775 30 1 HJEF N#Cc1ccc(OCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 587191760 XFBABBUNKPUNQQ-UHFFFAOYSA-N 412.165 4.675 30 1 HJEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587575886 GSXOFYXCJNSHDQ-RCZVLFRGSA-N 410.429 4.963 30 1 HJEF Cc1c(O)ccc2c1[C@@](CCCCCCC#N)(c1ccccc1F)N[C@H](C(=O)O)C2 963494132 XLDVLYWXHGRAMC-GBXCKJPGSA-N 410.489 4.546 30 1 HJEF COc1ccc(-c2csc(N/N=C3\CCCC[C@H]3[C@H](O)c3ccncc3)n2)cc1 2178320269 UUYJHNKQBABWND-QZKSSPGESA-N 408.527 4.905 30 1 HJEF CC1=CC[C@H](O)CC(=O)C=CC=CC=CC=CC=C[C@H](C)CNC(=O)C=CC=CC=C1 2356796308 NCLKPTJQVKBQEN-AHWVRZQESA-N 419.565 4.858 30 1 HJEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3n3cc(-c4cccnc4)cc23)c1 96923828 JRZJKHGZLKJTKC-UHFFFAOYSA-N 404.429 4.973 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 100823687 JVKGUKYXQMTNOK-XEBLDREYSA-N 406.563 4.730 30 1 HJEF endogenous,in-man CC(C)(C)C(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885690 BMSXJULNQIVENM-UHFFFAOYSA-N 417.336 4.688 30 1 HJEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CCc1c(O)c2c(C)cccc2oc1=O 2356454030 WIZFKDIIVAZHGC-FQEVSTJZSA-N 410.510 4.919 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356565216 SCDIIKOGQOUENK-WRVZARHGSA-N 416.558 4.650 30 1 HJEF CC=C(C)C(=O)NC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)NC)[C@@]4(C)CC[C@@H]32)C1=O 2356673374 LRFXJBOQCHWLNK-IBIBGPFUSA-N 424.629 4.929 30 1 HJEF N#Cc1ccc(N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 13138390 ALQADCUALFXDCR-MYYYXRDXSA-N 408.421 4.765 30 1 HJEF N#Cc1ccc(OCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 587190154 IJMQASLQKWOLIN-UHFFFAOYSA-N 412.165 4.675 30 1 HJEF COc1ccc([C@]2([C@H](F)C#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587330172 MUKWAWQZPOGEJW-CQOQZXRMSA-N 421.399 4.656 30 1 HJEF N#CC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337330 VHSWQFSHLBUDPZ-GGAORHGYSA-N 409.363 4.978 30 1 HJEF COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4cccc([N+](=O)[O-])c4c3C#N)c2C)cc1 587646866 AAVXJXXLMHHIDG-UHFFFAOYSA-N 414.421 4.809 30 1 HJEF COc1ccc([C@]2(C[C@@H](C)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587734988 UGXGIYWTSRMKHC-YPENRWOSSA-N 417.322 4.924 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccsc1Br 587896542 OBVIMGCRFPWKHX-UHFFFAOYSA-N 417.155 4.722 30 1 HJEF CCOC(=O)c1c(C)noc1[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189773 DCNPNMJHOIMTQK-SQJMNOBHSA-N 415.493 4.546 30 1 HJEF COc1ccc2cc(-c3ccc([C@@]4(OCCCS)CN(C)CCO4)cc3)ccc2c1 1857565023 LYEJPZUABJKJJS-RUZDIDTESA-N 423.578 4.967 30 1 HJEF COc1ccc([C@@H]2C(c3ccc(OC)c(OC)c3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857766433 CPJLGURELGQIIJ-QPPBQGQZSA-N 413.477 4.613 30 1 HJEF CC1(C)O[C@H]1C=C[C@]1(C)C=Cc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c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c2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=CC(=O)c1ccccc12 587706213 PEKGDBDEEJJVMI-GIGQVBGESA-N 406.682 4.685 30 1 HJEF COc1cc2c(Nc3cccc(C#N)c3)ncnc2cc1OCCCN1CCCCC1 1857631135 WWESAXWVPFKTRR-UHFFFAOYSA-N 417.513 4.508 30 1 HJEF C=C(C(=O)O)[C@@H]1CC[C@H](CC[C@@H](O)[C@](C)(O)CCC=C(C)CCC=C(C)C)CO1 2356629439 DRVOADYVGBHVDL-JTOYRKQZSA-N 408.579 4.787 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1O 14637354 KRGKQKIVQSNVTD-QQRRWSATSA-N 408.494 4.688 30 1 HJEF N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3[C@]2(O)c2ccc(Cl)cc2)cc1 143521055 BAEIPWMGCYKBEY-JOCHJYFZSA-N 409.272 4.714 30 1 HJEF N#CC1(c2ccc(-c3ccc4c(c3)C(=O)N(Cc3ncccn3)CCO4)cc2)CCCC1 206196536 MSMUGKYVPPWLNZ-UHFFFAOYSA-N 424.504 4.514 30 1 HJEF C[C@@H](C#N)c1cccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 587187978 MYRMBJFOIDLJCB-QMMMGPOBSA-N 406.081 4.777 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)([C@H](F)C#N)N1 587721383 PRCMTXBAAKKRAS-TZOQJCELSA-N 411.677 4.881 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CC=C 587797870 YBTVTXZAGYTZGS-PEBXRYMYSA-N 414.318 4.952 30 1 HJEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(F)(F)F 587893261 XVQCSZFDWFXCHQ-UHFFFAOYSA-N 411.210 4.594 30 1 HJEF C=C1CCC=C(C)CC[C@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@H]1C(OC)OC 2356530768 KHKOVGVTSNVTGM-YADHBBJMSA-N 406.563 4.731 30 1 HJEF CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1 4881406 AAMBFOICAXXPQH-ULJHMMPZSA-N 400.891 4.919 30 3 HJEF Cc1ccc([C@@H]2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1 27085070 VCRZLGHORPPOPE-OPHHNMHWSA-N 421.972 4.961 30 1 HJEF CCCCCCCCCCCCOC[C@H](O)CO[P@](=O)(O)CCC[N+](C)(C)C 44404782 WAUOXTQJPYBSCG-NRFANRHFSA-O 424.583 4.583 30 1 HJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587697803 UJIODJSZDPSSHD-JEOXALJRSA-N 408.698 4.877 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1 587909631 XIUHUQHUXDSLDH-UHFFFAOYSA-N 415.921 4.517 30 1 HJEF CCOC(=O)c1c(C)noc1[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189768 DCNPNMJHOIMTQK-PXDATVDWSA-N 415.493 4.546 30 1 HJEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3)c(-c3ccc(F)c(F)c3)n2)cc1 1857769584 JIXROJKYLGSGTF-LGJNPRDNSA-N 418.403 4.962 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H](OC(C)=O)C(=CCOC(C)=O)CO 2356541574 LSWRAZVQZPLPLJ-PDDXABJKSA-N 406.563 4.589 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@@H]1OC(=O)C(C)=CC 2356577843 UDEUMDOZUGPOFS-YWOCKARDSA-N 416.558 4.960 30 1 HJEF O=C(O)CCC/C=C1/C[C@H]2C[C@@H](O)[C@H](/C=N/OCc3ccc4ccccc4c3)[C@H]2C1 26173402 BFCYVJPDWNFBQD-UUEDQVRQSA-N 407.510 4.931 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cc(Cl)c(O)c(OC)c1 104072536 RGZJQXCRQDNLHE-GOSISDBHSA-N 403.862 4.592 30 1 HJEF CCCCC#CC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169366974 XUDSJTDBLAVGPZ-VQUSPXLISA-N 410.554 4.674 30 1 HJEF C[C@@]12C=CC(=O)C(OC(=O)c3ccccc3)=C1C=C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 299810380 VCYOYFRMYVFYJZ-HQVLYOBFSA-N 402.490 4.824 30 1 HJEF COc1cc2nccc(/C(=N\O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772644888 HTEZPZVYIMSSFF-XTCLZLMSSA-N 420.465 4.671 30 1 HJEF CC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@@H](OC(=O)c3ccccc3)C(C)(C)[C@H]1C=C2 2356461817 VOWILMQVGCLYKV-LEWJYISDSA-N 402.490 4.785 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C(OC(C)=O)=C(\CCO)COC(C)=O 29400179 MSKHTCCALCTAJR-JJOVQHSCSA-N 406.563 4.938 30 1 HJEF C[C@H](/N=C(\O)[C@@H](C)N1Cc2ccc(-c3ccc(C#N)cc3)nc2C1=O)c1ccccc1 82083492 YLMKDQBMQMDXQZ-DLBZAZTESA-N 410.477 4.682 30 1 HJEF FC(F)(F)c1cnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090140 LRTWPBDHFCSTGW-UHFFFAOYSA-N 405.142 4.901 30 1 HJEF Cc1cc([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877884 VKXSIQKWWMWIAL-UHFFFAOYSA-N 411.672 4.574 30 1 HJEF CC[C@@H](C)NC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1 1772618975 UQCPVOBASBDGHV-HQHKEGTISA-N 423.509 4.683 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C=C(C)CC[C@@H]1OC(C)=O)[C@H](C(C)C)CC[C@@]2(C)O 2356654097 NSZIXPZUGSDDAQ-DVZKKUMJSA-N 406.563 4.586 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)c(O)c(NC=O)c1O 2356835202 KPLQQIBAHHFOHE-FEFWFVRSSA-N 415.530 4.794 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@@H](O)C[C@@H]1O 3796735 BUDPDEVHCQIFNU-NKMMMXOESA-N 412.614 4.928 30 1 HJEF in-vitro C=CC(C)(C)c1c(OCOCCOC)cc2oc(-c3ccccc3)cc(=O)c2c1O 28763714 XVNJRSHWBMNYMB-UHFFFAOYSA-N 410.466 4.629 30 1 HJEF CCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(OC)cc2)=N1 49867613 XEKWLNSBULFFOI-UHFFFAOYSA-N 401.599 4.566 30 1 HJEF C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(N(C)C)cc1 100703317 DLVBXWUPKNCTAH-QGZVFWFLSA-N 408.527 4.740 30 1 HJEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)c3ccccc23)cc1O 167162852 WVYVOPQYWRNDCH-SDCOAONHSA-N 415.489 4.875 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@@H]3[C@@]43CCC(=O)O3)[C@]21C 253849485 CGPKOYUBRIADCE-KYXOWOMGSA-N 412.595 4.647 30 1 HJEF N#Cc1ccccc1Cn1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578506 QXHFTALJEAYQOI-JYFHCDHNSA-N 422.440 4.817 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccnc2cc1Cl 587886903 UQGZIVGOIKYQCA-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF N[C@H](CC1CC1)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896766 YJIYUSHLGDMQMN-OAQYLSRUSA-N 419.327 4.643 30 1 HJEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(C)cc1I 587918006 YOJDPBBWZLQSKB-UHFFFAOYSA-N 412.654 4.670 30 1 HJEF N#CCc1ccc(-c2nc(=Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3[nH]2)cc1 1857758290 GPCMWBQIVBWEHE-UHFFFAOYSA-N 400.873 4.782 30 1 HJEF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN(C)CCC#N)C=C3C)o2)cc1 2356742025 MDTAKWQDZNHLQI-XJUOHMSHSA-N 422.573 4.988 30 1 HJEF O/N=C(\N[C@@H]1CCN(Cc2ccccc2)C1)c1cccnc1Oc1ccccc1Cl 72101618 BPHLGXIVLFPDQO-GOSISDBHSA-N 422.916 4.527 30 1 HJEF C=CCNc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587377590 SDDRONWAZPWZIU-WMZHIEFXSA-N 424.497 5.168 30 1 HJEF CCOC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878688 PONDJVLFLXMOPZ-UHFFFAOYSA-N 424.711 4.534 30 1 HJEF N#Cc1ccc(-c2cccc([C@@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c2)cc1O 962770798 TYAMBLUOLCPUGH-IRLDBZIGSA-N 422.406 4.666 30 1 HJEF O=C[C@H](c1ccc(O)cc1)[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963817378 MFVYEVLLOXWJFH-NOZRDPDXSA-N 412.489 4.622 30 1 HJEF C=C/C(C)=C/C[C@@]1(C)[C@@H](C)CC[C@]2(COC(C)=O)C(COC(C)=O)=CC(=O)C[C@H]12 13484277 QHDZTMQWNIFZKY-IILVVSKTSA-N 402.531 4.573 30 1 HJEF biogenic,in-vitro CCc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1 28103554 WZJNXZCYSULXQG-FLFQWRMESA-N 414.457 4.942 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 169321088 VEMVDCAUWIBDLU-RWZIZJSFSA-N 404.547 4.818 30 1 HJEF Cc1nc2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2cc1Br 587231448 WYSDYZKJWPUKOS-UHFFFAOYSA-N 419.286 4.575 30 1 HJEF N#Cc1ccccc1Cn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578509 QXHFTALJEAYQOI-OZXSUGGESA-N 422.440 4.817 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC[C@H](O)COC(C)=O 2356642690 QWYBYSLTNPKMKS-WTEVXDJOSA-N 420.590 4.979 30 1 HJEF CC1(C)CN(Cc2cccc(F)c2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119896 NJETYHBYMAHZMA-SFHVURJKSA-N 406.379 4.532 30 1 HJEF C/N=C(\O)c1cccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1 82082297 IBPZCVRBMIRGBY-UHFFFAOYSA-N 412.371 4.896 30 1 HJEF CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O 95910475 ZKCYUNQFSFGHND-SGNDLWITSA-N 424.578 4.811 30 1 HJEF biogenic,in-vitro C=C(C(=O)OCc1cn(C2CCCCC2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248179 INIOVXDVYTUPLE-KLHJMIIUSA-N 411.546 4.724 30 1 HJEF [N-]=[N+]=Nc1ccc(-c2csc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1 215608418 LOKQAHKSUCPHEQ-HMAPJEAMSA-N 423.414 4.755 30 1 HJEF N#Cc1cccnc1NCc1cccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1 587230086 HNOKEFSQYSKQEQ-UHFFFAOYSA-N 404.817 4.670 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(NC[C@H]3CCCO3)n2)cc1 587921129 UGGAZPYSZCVSSX-HXUWFJFHSA-N 424.953 5.463 30 1 HJEF Cc1ccc(/C(=N/O)NCC[C@@H]2CCCN2C)c(Oc2cccc3ccccc23)n1 72186522 OXHBNGMUNVXHHO-IBGZPJMESA-N 404.514 4.545 30 1 HJEF N#Cc1cc2nc(-c3nc(Br)ccc3Cl)[nH]c2cc1C(F)(F)F 587005556 ZYHNDSRCJWGRIV-UHFFFAOYSA-N 401.573 4.931 30 1 HJEF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(O)cc(C#N)c5)[nH]c4c3)o2)cc1 587191469 PRAUMFAVONSUAR-UHFFFAOYSA-N 409.405 4.533 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2sc(S)nc12 587898405 HRCNNTLQVPYBIZ-UHFFFAOYSA-N 407.347 4.602 30 1 HJEF CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1cccc([N+](=O)[O-])c1)CCCC3 34962644 BUTRKOWGWNAFSX-IBGZPJMESA-N 419.481 4.618 30 1 HJEF Cc1cc[n+](C#Cc2ccc(-c3ccc(C#C[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C 45374659 PLSWBHLBMXWILY-UHFFFAOYSA-N 414.552 4.877 30 1 HJEF C=C1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O 118936066 XSSIGSNQDKHHLD-USYNNDFZSA-N 400.490 4.649 30 1 HJEF C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C)[C@@H](OC(=O)/C(C)=C/C)C1=O 238782617 RCRXCWHJSLXPPV-OQJKTMFXSA-N 416.558 4.960 30 1 HJEF Cc1cc(OCc2noc(C[C@@H]3C=CCCC3)c2-c2cccnc2)ccc1C#CCO 621485941 VFVXWDNHZJDKOR-HXUWFJFHSA-N 414.505 4.867 30 1 HJEF N#CCc1cccc(-c2nc(N=c3cc(C4CC4)[nH][nH]3)c3cc(Cl)ccc3n2)c1 1857632467 WAXXXADQIVGMQO-UHFFFAOYSA-N 400.873 4.782 30 1 HJEF CC=C(C)C(=O)O[C@H]1[C@@]2(CO2)[C@H]2CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]31C2 2356440763 PCABRNORLWDGEA-RBLWJGOHSA-N 402.575 4.647 30 1 HJEF C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)c(O)c2)c1O 95918984 WNTGZUNFTPNYIX-DRLKJRHXSA-N 424.493 4.611 30 1 HJEF biogenic,in-vitro CC(=O)O[C@H]1C/C(C)=C\C(=O)C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 139507514 OILXFXJGVWFWDN-HYRFLLNHSA-N 404.547 4.794 30 1 HJEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(Br)c3[nH]2)c1 587230436 JHKHDXDRJGLUEC-UHFFFAOYSA-N 404.271 4.871 30 1 HJEF Cc1ccc(Cn2cc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)nn2)cc1 963194062 SLRKZHICLYFNKL-RRPNLBNLSA-N 419.532 4.847 30 1 HJEF N#Cc1cccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2[C@H]3Cc2ccccc2)c1 203468009 ORYFGSRHLWWVLP-WRUQEBNYSA-N 415.537 4.981 30 3 HJEF C#CCOc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886828 ZUZLOGBEURIGCI-UHFFFAOYSA-N 422.311 4.869 30 1 HJEF COc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2)cc1 2356614976 QXWRWFOLMRDSIK-XMMPIXPASA-N 411.457 4.878 30 1 HJEF CCCC(=CC(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CO 2356690052 KFCGQHOZRSQLDG-UHFFFAOYSA-N 404.547 4.513 30 1 HJEF C[C@](C#N)(COc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(C(F)(F)F)cc1 29044366 OSOCJZSDKILCJS-KRWDZBQOSA-N 416.321 4.815 30 1 HJEF C=C(C)c1n[nH]c2c1[C@H](c1ccccc1OC)N(c1ccc(-c3ccon3)cc1)C2=O 96177157 VWIZIEQYYHQKQM-QHCPKHFHSA-N 412.449 4.856 30 1 HJEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)O[C@H]12 535386093 UDCFQVYVEMPFKM-SUYQJCDGSA-N 404.547 4.589 30 1 HJEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccc(Cl)nc2s1 587898759 MPERAGNLEJPWNG-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c1NC(=O)C2(C)C 587910019 HQMRDZBJGUQSLM-UHFFFAOYSA-N 404.691 4.741 30 1 HJEF CC1(C)C=Cc2cc(C=CC(=O)c3ccc4c(c3O)C[C@@H](C(C)(C)O)O4)ccc2O1 2356652008 LCVFSTYKCUWPRP-QFIPXVFZSA-N 406.478 4.547 30 1 HJEF COc1c(C(=O)OCCCC2=CC(=O)c3ccccc3C2=O)ccc2ccccc12 28458774 LGBIYTAYCNGYHA-UHFFFAOYSA-N 400.430 4.791 30 1 HJEF CC(=O)Nc1cccc(-c2cc(-c3cn(CC#N)nc3-c3cc(C)cc(O)c3)ccn2)c1 45287362 JSNMOKFYNIREEQ-UHFFFAOYSA-N 423.476 4.775 30 1 HJEF CCOP(=O)(OCC)[C@@](c1cc(C)c(N)c(C)c1)(C(C#N)C#N)C(F)(F)F 103950845 BNIUFDXVXBYZJJ-INIZCTEOSA-N 403.341 4.573 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=CC(=O)c1ccccc12 587706209 PEKGDBDEEJJVMI-DGIBIBHMSA-N 406.682 4.685 30 1 HJEF CC(C)(C)c1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878533 JDIYOUGRYWRNCU-UHFFFAOYSA-N 418.320 4.700 30 1 HJEF CCCCCCCC[C@]1(CC2OCCO2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963613159 UDGGQAAILPKPAB-HOYKHHGWSA-N 405.579 4.947 30 1 HJEF N#CCCN(Cc1ccccc1)[C@H](CCc1ccccc1)C(=O)NC1CCCCC1 72142301 HWLNDEBVWQUPHH-RUZDIDTESA-N 403.570 4.853 30 3 HJEF COc1ccc(-c2cc(C(=O)/C=C/c3cccc(OC)c3OC)ccc2N)cc1OC 82149889 YFSZYKXSYWZCBG-FMIVXFBMSA-N 419.477 4.866 30 1 HJEF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(C3CC3)CC2)cc1)C(F)(F)F 101176223 GAFZWYWWVFDQDB-BVSLBCMMSA-N 420.475 4.924 30 1 HJEF N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1Oc1ccc([N+](=O)[O-])cc1C#N 230570770 QHKCESVLSJWHFS-UHFFFAOYSA-N 420.312 4.970 30 1 HJEF in-vitro COc1ccc(-c2nnc(-c3ccc4nc(COc5ccc(C#N)cc5)[nH]c4c3)o2)cc1 587191234 RMEGSASDRGBWTB-UHFFFAOYSA-N 423.432 4.739 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc2[nH]cc(C(=O)O)c2cc1Br 587907769 UIOMKDFNBQXEDF-UHFFFAOYSA-N 404.647 4.690 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(I)c1F 587917566 LWGUBHHMFFEGQD-UHFFFAOYSA-N 404.581 4.631 30 1 HJEF C=C1/C(=C\C=C\[C@@H]2CCC[C@H]([C@@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29247668 MKSMPEOACDRCMI-XPONCENGSA-N 400.603 4.784 30 1 HJEF COc1ccc(CN/C(=N\O)c2ccc(Oc3cccc4c3CCCC4)nc2)cc1 72102713 GZOSSRXWKNFHDD-UHFFFAOYSA-N 403.482 4.687 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)C/C(OC(C)=O)=C(\CCO)COC(C)=O 253634026 MSKHTCCALCTAJR-RJRSJKGWSA-N 406.563 4.938 30 1 HJEF CC(=O)O[C@H]1CC(C)=CC(=O)C[C@@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 299806733 OILXFXJGVWFWDN-PUDGLLNXSA-N 404.547 4.794 30 1 HJEF Cc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)cc1 299863771 QBADZTIAAGLYEV-UHFFFAOYSA-N 405.498 4.878 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1c[nH]c3ccc(Br)cc13)O2 587374620 ZKEHRKGRQOGQFP-HXUWFJFHSA-N 410.271 4.595 30 1 HJEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622431 BDCNJTOMXIFPNA-UHFFFAOYSA-N 409.243 4.522 30 1 HJEF COC(=O)[C@@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356307522 ZNLPDEMJRKLCNE-LWSOBGJWSA-N 402.575 4.695 30 1 HJEF C=C1[C@H]2C[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@@](C)([C@@H](OC(=O)CC)C2)[C@@H]13 2356481671 XTMOFLWTKKKLJA-LKDASNEUSA-N 418.574 4.586 30 1 HJEF O=C(OCc1ccccc1)/C(C(=O)c1ccc(Cl)cc1Cl)=C1/C=CC=CN1 199400901 MZQXCAZDKRLIID-HNENSFHCSA-N 400.261 4.847 30 3 HJEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2cccnc2)[C@H]1c1cn(C)c2ccccc12 4793818 YPYCVCRUXNGWPC-DHIUTWEWSA-N 410.477 4.772 30 1 HJEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccccc2)CC1)c1ccccc1 22927238 BFLDRSVMASWISY-AREMUKBSSA-N 405.586 4.581 30 1 HJEF CCCO/N=C(\C)[C@H](Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O 28702662 AYVUYHUXEIXGSQ-WWJLXRQJSA-N 402.491 4.731 30 1 HJEF CCc1nccn1CCCOc1ccc(-c2ccnc(C#N)c2)cc1C(F)(F)F 58482547 GCTJDZQSJRQPLZ-UHFFFAOYSA-N 400.404 4.867 30 1 HJEF N#Cc1ccccc1[C@@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73240904 CNTXOKFFKSQEJL-OAQYLSRUSA-N 410.864 4.625 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@H]3C[C@@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 169356102 CGPKOYUBRIADCE-BFCGTGAUSA-N 412.595 4.647 30 1 HJEF C=C[C@@]1(C)CC[C@H]2[C@]3(C)[C@@H](CC[C@@]2(C)O1)[C@](C)(COC(C)=O)CC[C@H]3OC(C)=O 238740976 HBFKYXZHZGAOJR-UGOMCUSSSA-N 406.563 4.828 30 1 HJEF C=CCOc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598758 VDEMPWHDAYRDLO-YKSBVNFPSA-N 404.418 4.669 30 1 HJEF N#CC[C@]1(CCc2ccccc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188782 WNUNWNVPIIXBLH-UZLBHIALSA-N 422.834 4.699 30 1 HJEF Cc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O 1857610855 INCFOJCEVMZAIC-CYFREDJKSA-N 400.482 4.802 30 1 HJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CC[C@]1(C)O[C@H]1Cc1nc(OC)cc(O)c1C 2356438188 VQCXUYLCVXHMED-WEKBHZFBSA-N 401.547 4.660 30 1 HJEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@@H](OC(=O)C(C)=CC)[C@@H]1O 2356778554 XVSNGASHOQELJV-AWOIOYDJSA-N 404.591 4.795 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26400459 DIHBUCQZXPYHIZ-CZAWAEJTSA-N 400.607 4.502 30 1 HJEF C=CC(C)(C)C1=C(OC)C=C(O)[C@@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]12 40896219 WIZSEOVKPIAUIS-XXBNENTESA-N 412.482 4.735 30 1 HJEF in-vivo Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccc(Br)cc2)s1 43068940 SDGOKJTUVHUXKW-KEBDBYFISA-N 412.316 4.758 30 1 HJEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2C)cc(Cl)c1O 96913600 TWJFXWBRILPYLF-UHFFFAOYSA-N 423.904 4.680 30 1 HJEF C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H](CC[C@H]32)[C@]2(CO2)C4)[C@]1(C)C=O 238777099 VBIBAWCFCGDPLN-AAMKOEMESA-N 400.559 4.855 30 1 HJEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@@H]3C[C@@H]12 504772757 MMBRMLRSVQKWSL-KOXDZAGOSA-N 422.569 4.623 30 1 HJEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)F)c([N+](=O)[O-])c1 587891595 BJXHWWPCEXBZEK-UHFFFAOYSA-N 413.207 4.550 30 1 HJEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893056 SHZKKQPFYYKSSE-UHFFFAOYSA-N 414.210 4.535 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)nc1Br 587910705 ORUJMGWJPNCFCZ-UHFFFAOYSA-N 415.512 4.977 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COCc1ccc(C(F)(F)F)cc1)=C/CC[C@@]1(C)O[C@@H]21 653891172 RMKZOZWMCGVOGY-KFEBZZMWSA-N 422.443 4.978 30 1 HJEF CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1 685935937 SPBQVEOEFQCPDM-UYWZJMNUSA-N 416.901 4.690 30 1 HJEF biogenic,in-vitro CCOC(=O)c1nc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)sc1C 963193012 JRONZFURGAGPJX-UNMCSNQZSA-N 417.534 4.841 30 1 HJEF CC(C)=NN/C(=N/S(=O)(=O)c1cc2ccccc2s1)Nc1ccc(Cl)cc1 5579360 SDRVBAGMNWWVCJ-UHFFFAOYSA-N 420.947 4.697 30 1 HJEF Cc1ccccc1[C@H](Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O 13558068 AJHOFCFEXQXDCD-QHCPKHFHSA-N 414.417 4.792 30 1 HJEF Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)C)cc2c1C#N 58576349 RCTFXJCQZMQXCS-IBGZPJMESA-N 401.558 4.619 30 1 HJEF N#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCCC1 95897578 WLAKSCYBSDJYTC-MWLRZKNUSA-N 400.522 4.616 30 1 HJEF N#Cc1ccc([C@@H](O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1 103261240 OMOXUWIUESYJFL-SFHVURJKSA-N 418.806 4.833 30 1 HJEF C#CCC1(c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)CCCCC1 586880042 XLWSKBYQGXOYMQ-UHFFFAOYSA-N 423.538 4.598 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Br)c(C#N)c1)CC2=O 587457014 UIYHINIHNWABLN-HXUWFJFHSA-N 400.272 4.859 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=Nc3ccc(O)cc3)C=C2)N1 587743572 XDCTWTRCUMMGJN-JRTLGTJJSA-N 413.290 4.922 30 1 HJEF C=CCC[C@](C)(C=C)c1ccc2c3c(c[nH]c13)C[C@@H](COC)NC(=O)[C@H](C(C)C)N2C 2356871409 YALMHTJLWDGANA-YLORPAJWSA-N 423.601 4.726 30 1 HJEF C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C)C(C)(C)CCC2 35455398 JSGVRMXIAILPPO-AYNHSHLUSA-N 406.563 4.730 30 1 HJEF Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1 103175657 MNQWUJCYZOBSQT-GZIVZEMBSA-N 416.812 4.892 30 1 HJEF CO[C@@H]1CC[C@@H]2[C@@H]3O[C@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 195367387 IWSYWYWEJDKUCG-UBVWMJSHSA-N 412.570 4.996 30 1 HJEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C 253740312 UWFYSQMTEOIJJG-OBOFQNJBSA-N 416.945 4.608 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@H]3[C@@]43CCC(=O)O3)[C@@]21C 253849489 CGPKOYUBRIADCE-WVDJCSNKSA-N 412.595 4.647 30 1 HJEF N#Cc1c(NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2 299867735 YQROZFHKSNZOEZ-UHFFFAOYSA-N 409.461 4.709 30 1 HJEF C[C@@]1(c2cccc(CCC=O)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569305 PWBDATDYMYPUNS-YKSBVNFPSA-N 406.409 4.540 30 1 HJEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OCC)c1O 587599212 WJIPYDDOWXQSHI-PXDATVDWSA-N 418.445 4.928 30 1 HJEF C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@@H]1C 5839507 ZVVSEKTTYINHBV-QKLQHJQFSA-N 422.550 4.807 30 1 HJEF Cc1cccc(CSc2nc(-c3ccccc3C(F)(F)F)c(C#N)c(=O)[nH]2)c1 103221622 OGSZTMNMRYJZRA-UHFFFAOYSA-N 401.413 4.928 30 1 HJEF NCCCCSc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896593 LSYCJHXCZUWYOE-UHFFFAOYSA-N 421.393 4.535 30 1 HJEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(=O)c1ccccc1 587902575 ZGMMIZMBULXMAJ-UHFFFAOYSA-N 420.848 4.754 30 1 HJEF Cc1cc2c(cc1F)[C@@H](c1cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc13)NCC2 962144613 LLKGBIGSVSPEPN-QFIPXVFZSA-N 405.473 4.979 30 1 HJEF COc1ccc2c(c1OC)[C@@H](c1ccc(Oc3ccc(C#N)cn3)cc1)N(C)[C@H](C)C2 962618779 FLPCSYKWHSNTFQ-VOIUYBSRSA-N 415.493 4.729 30 1 HJEF CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OC[C@H]2OC2(C)C)c1O 2356325630 YYVUTTJWDVICKP-OAQYLSRUSA-N 424.493 4.515 30 1 HJEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@H](CC[C@H]32)[C@]2(CO2)C4)[C@@]1(C)C=O 2356432245 VBIBAWCFCGDPLN-GPFQFPKYSA-N 400.559 4.855 30 1 HJEF C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)C(F)(F)F 225150622 VKGPLEBLUUTJQS-ZANVPECISA-N 409.305 4.579 30 1 HJEF CC(C)c1ccc(COc2cccc(-c3cc([S@@](C)=O)c(C#N)c(O)n3)c2)cc1 299871760 ZETCXKVUHXHOLJ-GDLZYMKVSA-N 406.507 4.766 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1Br)CC2=O 587455348 AUPGOTMJHLTRQZ-HXUWFJFHSA-N 400.272 4.882 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)c(C#N)c2)N1 587681384 WYTFFGCUGLKZNV-XLFHBGCDSA-N 424.111 4.846 30 1 HJEF C#CCOc1cccc(Cl)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587695849 SGCDMWPJZYVFSQ-WLRWDXFRSA-N 408.698 4.877 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(C(F)(F)F)cc2)N1 587718164 YRODERGQCFIBTQ-BMLIUANNSA-N 413.212 4.908 30 1 HJEF COc1cccc2cc3c(nc12)[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)NCC3 963056216 LKEQKGYPEUTPLF-CYBMUJFWSA-N 414.296 4.601 30 1 HJEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12 1857589888 HYUVCJOVTHAHSQ-KKSFZXQISA-N 424.909 4.715 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)cc2occ(-c3ccc(O)c(CC=C(C)C)c3)c(=O)c2c1O 14780931 ALEUBOFIDHNMTA-FQEVSTJZSA-N 422.477 4.565 30 1 HJEF biogenic,in-vitro CC[C@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43063311 ZQHAGKUWVXLULH-GOSISDBHSA-N 401.301 4.546 30 1 HJEF COc1ccc(CSc2nc([C@H](C#N)c3ccc(Cl)cc3)c(C)c(=O)[nH]2)cc1 103299824 QBAGDOQLOOKBKE-GOSISDBHSA-N 411.914 4.688 30 1 HJEF Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1 473197691 CNRYZWSAFRMCHI-UHFFFAOYSA-N 417.849 4.647 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc3ncccc3c2)N1 587779958 WYSAPBGPIUDIMI-ZSEKCTLFSA-N 410.290 4.828 30 1 HJEF CCCCS(=O)(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28704892 ZUPQJCNEYFLCDR-HRAATJIYSA-N 404.963 4.646 30 1 HJEF C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CCC)CCC)cc2)CC1 28761071 FQQSKPUWXVJXNV-SANMLTNESA-N 419.613 4.842 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@]2(C)[C@@H]3CCC[C@@]4(CO4)[C@@]3(C)CC[C@H]2C)[C@@H](OC(C)=O)O1 29400593 PUYSRPOTFNSFGW-PZDNXHEGSA-N 420.546 4.513 30 1 HJEF C=CC/C=C/Cc1csc(C(C)(C)[C@@H](O)C/C=C/C(=C)CCNC(=O)OC)n1 38194803 WOVFSYAJXQSJES-RJXUIYJWSA-N 404.576 4.705 30 1 HJEF CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1OC(O)=C(O)C1=O 100794818 WWDRBDHNAJDOJQ-LAUBAEHRSA-N 414.539 4.625 30 1 HJEF COC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1OC(C)=O 535386056 NHRZKPRMGXJSET-YVCJEVKHSA-N 402.531 4.978 30 1 HJEF in-vitro C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(F)(F)[C@H](F)C(F)(F)F)N1 587708620 CATQELOVDASZNY-LKXWSVAYSA-N 408.155 4.873 30 1 HJEF C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@]12c1cccc(Br)c1CCN2C 963282892 ZNIGRAJTWHCQIU-YCRPNKLZSA-N 421.379 4.575 30 1 HJEF CCCC/N=C(\S)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1 29475530 FRGZJCSDZZMQQB-UHFFFAOYSA-N 411.527 4.894 30 1 HJEF CC(=O)O[C@@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C 66112343 QFRRMVBMCDTIQG-VXWZWFMZSA-N 404.462 4.925 30 1 HJEF COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2c1C=CC(C)(C)O2 84709132 YKXGWLPHNKIIBP-VQHVLOKHSA-N 410.466 4.801 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 253693011 UKNLAUADKFJXMH-XZMORJKJSA-N 411.586 4.622 30 1 HJEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cncc(Br)c2[nH]1 587090630 TVZGDYRQIQBJKT-UHFFFAOYSA-N 416.041 4.645 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccn2)cn(-c2ccccc2)c1=O 587912382 NINBLDMXVPICJV-UHFFFAOYSA-N 412.876 4.961 30 1 HJEF CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2C[C@H]1O 2356672676 SNJAWBNQVIXVSK-ILBGXUMGSA-N 408.494 4.795 30 1 HJEF CC(=O)C[C@@H]1CC(=O)C(CO)=C[C@](C)(CCC=C(C)C)[C@H]1C=COC(=O)C=C(C)C 2356766464 HQVQHJKGXAFDKQ-KJWPAHLWSA-N 416.558 4.865 30 1 HJEF C=C1C=C2[C@@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@H]2[C@H](C)[C@@H](OC(C)=O)C(=O)C=C(C)C 40395742 GDSJHIMPNZMFSO-MIVDHEFOSA-N 402.531 4.570 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C=C[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 100234281 ZXHLDNILIVGKPC-OYHJBPHJSA-N 422.521 4.795 30 1 HJEF in-vitro N#Cc1cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl 103284037 RKZSOMNLUWLTGA-UHFFFAOYSA-N 422.106 4.839 30 1 HJEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2[S@](=O)Cc1ccccc1 118922701 UUSTTWYOIMQPSQ-AXYLJJHZSA-N 422.590 4.791 30 1 HJEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(CC#N)cc21 587467074 CALUXOGHXYNTTA-MHZLTWQESA-N 423.468 4.864 30 1 HJEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587497558 BLUZMTZNJRSQOY-HYBUGGRVSA-N 423.896 4.793 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nccc(Cl)c2s1 587899231 XWOHKXBUJPEHIP-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 587905528 YBXRIGGTPYRULO-UHFFFAOYSA-N 421.836 4.918 30 1 HJEF COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C)cc3)c(N)c12 95594003 MPEGPPGVNVQYEG-UHFFFAOYSA-N 414.490 4.547 30 1 HJEF N#Cc1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587166029 QSIKMMUJUUYABP-UHFFFAOYSA-N 408.440 4.911 30 1 HJEF N#Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 29481462 MXIBUZKZFANSJO-PKNBQFBNSA-N 402.816 4.615 30 1 HJEF Clc1cccc(CO/N=C2\c3cccc(Cl)c3CC[C@H]2Cn2cncn2)c1 40979765 URAYPICRQYYQJJ-XPAHJXNJSA-N 401.297 4.768 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc3cc(C(=O)O)ccc32)cc1 49872084 MYASCUXZDQBWNK-UHFFFAOYSA-N 423.513 4.681 30 1 HJEF N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)NCc2ccccc2)c1Br 103275576 XWGXRLVYGBOGQB-UHFFFAOYSA-N 414.690 4.899 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 103624085 URVZRXHSKIAJSM-JIVPXTOLSA-N 423.490 4.852 30 1 HJEF CCC1=C2NC[C@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)N(CC)CC)CC[C@H]34)[C@@]2(C)CCC1=O 169327150 JUWFKXUAXIZLAM-YQGQALMASA-N 400.607 4.550 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2cccc(Cl)c12 587889664 RTRBHWDDCMGROO-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(O)ncnc2[nH]1 587964565 CQXQBDVGXSBVEO-JDNRXJNKSA-N 410.562 4.995 30 1 HJEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(-c2ccccc2)cc1 103192887 MXUQPUHSMMSLBY-BYEYKRMRSA-N 402.494 4.728 30 1 HJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 104104307 PIACVVDDCPKGJI-XXBRTLJISA-N 417.527 4.505 30 1 HJEF C=CCc1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c12 587238811 GFWFGZQTAZWLMB-SWWFSWNPSA-N 411.546 4.846 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1Br 587875046 NKCOOHIMZKOIGO-UHFFFAOYSA-N 411.126 4.661 30 1 HJEF CC(C)[C@@H](C#N)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886244 MMSCLMNSHWKQES-OAQYLSRUSA-N 415.320 4.631 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1CC(F)(F)F 587892813 NFXQFQGUYHQKCL-UHFFFAOYSA-N 418.217 4.948 30 1 HJEF Cc1ccc(CC[C@@]2(c3ccc(C#N)cc3)NCCc3nc4ccccn4c32)c(C)c1 962990712 SUIXQIPCOXBROA-MHZLTWQESA-N 406.533 4.845 30 1 HJEF COc1ccccc1N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CC#N)C=C2C)CC1 2356314567 VQOWQZHSJLVLRA-FDFHNCONSA-N 409.574 4.502 30 1 HJEF CC1(C)C(=O)C=C[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 2356391654 WZPANUTWHFNPFJ-YZSIHTPCSA-N 410.554 4.639 30 1 HJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356408062 SUXADVGRECRZIT-LIFGIMCHSA-N 424.581 4.589 30 1 HJEF C=CCC=CCc1csc(C(C)(C)[C@@H](O)CC=CC(=C)CCNC(=O)OC)n1 2356605953 WOVFSYAJXQSJES-IBGZPJMESA-N 404.576 4.705 30 1 HJEF CSc1ccc(-c2nc(C)sc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 28898065 MBVPXUZJUNQONX-JKSUJKDBSA-N 421.538 4.999 30 1 HJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2 101347966 JLKITJMRRRZCIH-OKDJAKQTSA-N 424.548 4.801 30 1 HJEF Cc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1C#N 587188960 VUMUVCLEYMRJLO-UHFFFAOYSA-N 422.897 4.864 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2Br)N1 587676048 DVILLNFUFJIRRM-XYZCENFISA-N 424.111 4.846 30 1 HJEF Cc1ccc(F)cc1[C@@]1(C(=O)O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189045 KZEOCHVQSPSWQY-UKILVPOCSA-N 400.453 4.585 30 1 HJEF Cn1c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc2ncnc(Cl)c21 963192279 JBACWCUVLBWBOZ-FCHUYYIVSA-N 413.912 4.834 30 1 HJEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)C2=CC[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 2356510467 AEPJQKVEJDKGIZ-UDIJGKIASA-N 408.538 4.657 30 1 HJEF COC(=O)CCC(=O)OC[C@@]12C=C[C@@]3(CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@@H]3CC1)C2 2356685950 MGYIBPCLTDVOCT-QSEFPGBPSA-N 416.558 4.631 30 1 HJEF CCCCCCCCCCC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)[C@@H]1CCNC(=N)N1 2356777119 NCTPCRZRKTVLMZ-PMACEKPBSA-N 417.598 4.613 30 1 HJEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccccc2)OC1=O 28874042 PJKYVJORSNVZHU-ORMMFMCWSA-N 420.549 4.809 30 1 HJEF O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CC3)n1 96272598 BTUYDUATCAOFII-UQQQWYQISA-N 400.463 4.819 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@H]3C[C@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 118922528 CGPKOYUBRIADCE-ZWOBCCLDSA-N 412.595 4.647 30 1 HJEF C/C=C(\C)C(=O)O[C@H]1C[C@H](OC(=O)/C(C)=C/C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238789339 GXMVUJPIUWLNDG-HCBQKEQMSA-N 414.542 4.570 30 1 HJEF CCOC(=O)c1csc(Cc2ccccc2C#Cc2cc(Cl)ccc2OC)n1 587920256 BOVACQUQQCXUGX-UHFFFAOYSA-N 411.910 4.972 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 100823691 JVKGUKYXQMTNOK-PEKPJSAASA-N 406.563 4.730 30 1 HJEF endogenous,in-man Cc1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 218639546 PONZWESKVGBNCJ-FQEVSTJZSA-N 411.383 4.773 30 1 HJEF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2N1 587125502 GHGFLMMDOFILAE-PWCHPLFNSA-N 407.293 4.892 30 1 HJEF CCC#CCOc1cc(Br)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587378562 VPKSKZVMHQBLAA-HXUWFJFHSA-N 414.299 4.838 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 587904740 VTZYCSUVYJZOTP-UHFFFAOYSA-N 405.837 4.699 30 1 HJEF COC1=CC(=O)c2ccccc2[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963194764 UFOXCNAEHJLOGY-IGKIAQTJSA-N 406.485 4.780 30 1 HJEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@H]2C1 2356456645 MFDYZZOJAFLPGU-OPJGWUQDSA-N 410.510 4.821 30 1 HJEF COc1cc2c(cc1OC)[C@H]1O[C@@](c3ccsc3)(C2)OC2=C1C(=O)CC(C)(C)C2 66136688 LFYQJHHKHNXEAH-FYYLOGMGSA-N 412.507 4.906 30 1 HJEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCc1cc(F)cc(F)c1 72180003 UPAYFJIYQHACOJ-UHFFFAOYSA-N 413.424 4.703 30 1 HJEF Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OCC3(CC#N)CC3)c12 169708384 POHOEIWISJZCNI-UHFFFAOYSA-N 412.446 4.653 30 1 HJEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@]1(C)O[C@H]1CC/C(C)=C/[C@H]2OC(C)=O 238751336 ORLUWURAOAYJDC-UZXPBFLQSA-N 404.547 4.746 30 1 HJEF Cn1cccc1CN1CCc2sccc2[C@]1(C)c1ccc(C#CC(C)(C)O)s1 962369339 CXQHQCYRFNNEDZ-HSZRJFAPSA-N 410.608 4.592 30 1 HJEF Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(C#N)cc4)CC3)cc2oc1=O 1857609671 HSAFLEPNYJDINN-UHFFFAOYSA-N 402.494 4.573 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C(C)C)CC[C@H]2[C@@H](OC(=O)C(C)=CC)C1=O 2356460354 RCRXCWHJSLXPPV-QBLAJBAFSA-N 416.558 4.960 30 1 HJEF CCCCCCCCCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21 95588175 MAOVSCLKQNWYRI-XDWAVFMPSA-N 400.556 4.542 30 1 HJEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc(C)cc1 98085352 WWINDLUBNXLAAS-ZHACJKMWSA-N 407.510 4.636 30 1 HJEF CCCc1c(O)ccc2c1O[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)CC2=O 587460973 LNGHMYZGAKETDQ-LLVKDONJSA-N 406.269 4.850 30 1 HJEF O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 1857606509 HVDUAJARAKPJLP-XHOYQDIRSA-N 414.505 4.778 30 1 HJEF Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O 28951958 JXMLSYVXPHTKKM-IBGZPJMESA-N 402.450 4.648 30 1 HJEF C=CC/C=C/C/C=C/CCCCCCC[C@H](C(=O)OC)C(=O)/C(=C\C(=O)OC)OC 100776035 DSALQCDYXNDYHC-ASWSEPGMSA-N 420.546 4.857 30 1 HJEF endogenous,in-man COC1=C(OC)[C@H](O)[C@@H](C/C=C(/C)CC/C=C(/C)CCCC(C)(C)O)[C@H](C)C1=O 238788035 WUMLOGXKIKNTPT-WSTKWJEOSA-N 408.579 4.691 30 1 HJEF CO[C@@H]1CC[C@@H]2[C@H]3O[C@@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 299811315 IWSYWYWEJDKUCG-XCJHPKPQSA-N 412.570 4.996 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc(C#N)cc2)N1 587758957 ZCUWPDIUKSACSK-ZSEKCTLFSA-N 410.290 4.874 30 1 HJEF Cc1oc(-c2cccc(C#N)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O 28951960 SQXAHUDNGQKSHY-SFHVURJKSA-N 402.450 4.648 30 1 HJEF C=CCN(CC=C)c1nc(NCc2ccc(C)cc2)nc(Oc2ccc(OC)cc2)n1 82067130 WCSITXNBOUCBMS-UHFFFAOYSA-N 417.513 4.771 30 1 HJEF N#Cc1cc(C#N)c(NCCCCC2CCN(Cc3ccccc3)CC2)nc1Cl 96913143 VPVULNNWJJSXOM-UHFFFAOYSA-N 407.949 4.973 30 1 HJEF CCCCCCCCOc1cc2nc([C@@H]3C[C@H]3C(=O)NC)[nH]c2cc1Br 587235843 QMFYVNYXHKHJRD-ZIAGYGMSSA-N 422.367 4.914 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(Br)c2)N1 587684624 ZGAAOAUSDASLIV-BMLIUANNSA-N 424.111 4.652 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Br)c1F 587894335 YZOMFYVXCRLRIB-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF N#Cc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)CC2)c2c(F)cccc2C[C@@H]2CCCN21 963090276 IWLYRGORIKFOHE-LIYOMKHYSA-N 418.512 4.852 30 1 HJEF N#Cc1cccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)cn2)c1 45210758 OXYIAMPZTWWBJJ-UHFFFAOYSA-N 422.532 4.826 30 1 HJEF Cc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(OCc2ccc(C(C)C)cc2)n1 72183410 JLTFDCMEAGCZSR-VYIQYICTSA-N 404.514 4.755 30 1 HJEF C=CCOc1cccc(O)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801659 MZLLBKFCCFEOMI-FKIZINRSSA-N 406.295 4.656 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(Cl)cnc2c1 587886108 BZXAGJRFPAURQW-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF CC=C(C)C(=O)OC[C@]1(C)[C@H](OC(=O)C(C)=CC)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356564968 KEPKGJWATDOQML-YWWKOERSSA-N 414.542 4.571 30 1 HJEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]([C@@H]4CO4)C(C)=CC(=O)[C@H]32)C1(C)C 2356671788 LNHPOUHIIYNHNE-YMRCDAMYSA-N 400.559 4.877 30 1 HJEF COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4c(c3)OCO4)cc2)cc1 96922600 WFTVLKNVFYUMCR-YDZHTSKRSA-N 421.478 4.537 30 1 HJEF CCc1ccc(S(=O)(=O)NC2=C/C(=N\c3ccccc3)C(=O)c3ccccc32)cc1 101931614 UMKBAFDHWKWBLD-WJTDDFOZSA-N 416.502 4.537 30 1 HJEF CN(C(=O)c1cccc([C@H](C#N)C(=N)Sc2ccccc2N)c1)c1ccccc1 169718073 NYZXLWYHODYRFQ-IBGZPJMESA-N 400.507 4.922 30 1 HJEF C/C=C(/C)C(=O)O[C@H]1C[C@H](OC(=O)/C(C)=C/C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238789338 GXMVUJPIUWLNDG-LVFKUFBSSA-N 414.542 4.570 30 1 HJEF CC1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(OCC#N)cc2O1 587507722 RYAXXZUCFFRLPE-RUZDIDTESA-N 403.478 4.890 30 1 HJEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Br 587541723 UTRGBIIPFWNDPZ-WIYYLYMNSA-N 422.234 4.729 30 1 HJEF N#CC[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553513 FQGWAEZFVSQFQM-AUSIDOKSSA-N 423.371 4.764 30 1 HJEF O=Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587877772 GANSMQNOQSGLDB-UHFFFAOYSA-N 415.103 4.823 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)ccc2c1 587886542 KKHCPTOHDLRMNK-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF N#Cc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2c2ccc3c(c2)CCC3)cc1 1857555359 HJNUOYGEUJGYBP-BJKOFHAPSA-N 408.457 4.617 30 1 HJEF COc1ccc(-c2nnc(SC/C(=N/O)c3ccccc3)n2-c2ccccc2)cc1 96924043 PBZABBBMCSRWAE-QLYXXIJNSA-N 416.506 4.914 30 1 HJEF N#Cc1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 118597626 ZNMMBZHPEMZRNC-OAQYLSRUSA-N 403.507 4.814 30 1 HJEF N#Cc1nc(N2[C@H]3CC[C@H]2CC(NC2CCC2)C3)c2c(-c3ccccc3)csc2n1 146396624 FQICDYYMEAOOHI-OALUTQOASA-N 415.566 4.872 30 1 HJEF Cc1c(Br)cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586908290 CJCJBAVSYSHTCR-SFHVURJKSA-N 420.351 4.678 30 1 HJEF N#Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178436 BFIMNHFKRBKGJC-UHFFFAOYSA-N 413.140 4.725 30 1 HJEF C=CCOc1c(CC=C)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587439517 BGMOZSJUCFVFIK-DVECYGJZSA-N 406.478 4.876 30 1 HJEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587811375 ZRMRFKQHOKPMBK-FKIZINRSSA-N 420.322 4.958 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)c2[nH]ccc2c1 587917191 DDZAXDRFVXYDSR-UHFFFAOYSA-N 407.638 4.834 30 1 HJEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(N(C)C)cc1 1857584161 ZONKOBYGIUQXQG-LPYMAVHISA-N 420.567 4.614 30 1 HJEF C=C1CCC=C(C)CC[C@H](C(=C)C)[C@@H](OC(C)=O)C=C(COC(C)=O)CC[C@@H]1O 2356333816 WQNIEVFAUJDIHE-SGNDLWITSA-N 404.547 4.818 30 1 HJEF CCCCCC[C@@H]1[C@@H](CO)C[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C 2356364815 ZLBWHNGFTBPFDT-MHDHIAOQSA-N 417.638 4.540 30 1 HJEF CCCCCCC[C@H](CCCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1 2356365334 KHRYCRXTCGVBOO-LJQANCHMSA-N 417.594 4.966 30 1 HJEF CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(O)=C(CC2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356633202 PYSNXKMRHPSALF-LWWSYDQCSA-N 424.493 4.677 30 1 HJEF CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O 13559375 WGQCJFCBEWDYFX-HXUWFJFHSA-N 424.440 4.745 30 1 HJEF CO/N=C(/COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)c1ccc(OC)cc1 40914610 FBRWVMFXRJICDQ-ROMGYVFFSA-N 415.445 4.898 30 1 HJEF COc1ccc(N2C=C(c3ccccc3)[C@H]3C(N/N=C/c4ccccc4)=NC=N[C@H]32)cc1 98083196 SYMMBWABVLHZPK-UNUWJANVSA-N 421.504 4.563 30 1 HJEF N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccn3)C3CCCC3)CC2)cc1 103256782 CXFJNJZPBYIKCK-AREMUKBSSA-N 419.569 4.512 30 1 HJEF C=C1[C@H](OC(=O)CC(C)C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 238768645 UTHOMKGHTWOWNR-IWOFRZIQSA-N 418.574 4.723 30 1 HJEF biogenic O=C(O)c1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902447 ZPYGSIGUEDRHML-UHFFFAOYSA-N 407.223 4.683 30 1 HJEF CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)CCC(=O)/C(CO)=C\C1 1772619930 PCYRVHAWLKFHMM-IEWYCKEQSA-N 418.574 4.596 30 1 HJEF N#CCOc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549643 SEDHGDKWVKGXMC-UGKGYDQZSA-N 407.809 4.651 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(OC(F)(F)F)c1N 587914357 BOCQHGWOTJHPSR-UHFFFAOYSA-N 420.612 4.992 30 1 HJEF COc1cccc(N=Nc2c(N)nn3c(N)c(C#N)c(-c4ccccc4Cl)nc23)c1 958519804 APRWMUQCPMWTBQ-UHFFFAOYSA-N 418.848 4.510 30 1 HJEF CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CC/C(C)=C/CS(=O)(=O)CCN=C(N)N 6030785 ZKAIIIOGWKNEAA-DEWOAGJPSA-N 423.667 4.510 30 1 HJEF CCCCCCCCCC[C@@H](N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 64573104 TXTWPAPQHKRETD-HSZRJFAPSA-N 406.635 4.511 30 1 HJEF CC(C)CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 100825929 FWHHUDSACJNQID-DDUYGNKYSA-N 402.575 4.974 30 1 HJEF CN/N=C(\C)[C@H](CN1CCCCC1)[C@@H](C1=C(O)c2ccccc2OC1)c1ccccc1 102963460 OLGUCFQPMBDUGO-OMQMVULQSA-N 419.569 4.829 30 1 HJEF N#CC[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330360 GXQAVVHLLBPLSR-JTHBVZDNSA-N 409.363 4.978 30 1 HJEF C=CCSc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1Cc1ccccc1 587410320 QJJVQGFQIWZOMT-OAQYLSRUSA-N 405.523 4.807 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)c(C)cc1F 587917968 XIBZSIYAUZASII-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF C=CCOc1ccc(OCC=C)n1C[C@H](c1cccc(Br)c1)N(C)C 587939598 JUGFPTCCEUDFAF-GOSISDBHSA-N 405.336 4.683 30 1 HJEF Cc1ccccc1-c1cc([C@](O)(C#Cc2ccccc2)c2cncn2C)ccc1C#N 13488777 TXMWWHNPHYEWNP-HHHXNRCGSA-N 403.485 4.555 30 1 HJEF CC(C)=CC(=O)/C=C(\C)CCC[C@@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C 13980335 OFAXVXGIEWFHQV-UZJAXVDTSA-N 414.498 4.500 30 1 HJEF O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3cccc(C(F)(F)F)c3)nc1-2)NO 96923424 WFGQVHPDQQUOCF-FNORWQNLSA-N 417.412 4.995 30 1 HJEF CCN(CC)/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@@]1(C)CC(C(F)(F)F)=NN1 101090803 XVQZKUYEEPVCOG-YRQCHPQVSA-N 419.373 4.619 30 1 HJEF CCOC(=O)/C(O)=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1 299857233 DYFWELUUKCUMJF-WBSMNGCKSA-N 419.452 4.930 30 1 HJEF C#CCNC(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586988954 UGVBMZMCFCHGKA-UHFFFAOYSA-N 419.440 4.574 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2c[nH]c3cc(F)ccc23)N1 587730492 JAVYIWGFNSFATP-BIBXISHDSA-N 416.269 4.900 30 1 HJEF COc1ccc(Cl)cc1C#CCc1ccc(F)c(I)c1 587917337 HGWUSOBLEBQQBL-UHFFFAOYSA-N 400.618 4.687 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@@H]3C2=CO1 2356644675 PQCNMEKFPHIIHE-ZMDRXHIQSA-N 416.901 4.703 30 1 HJEF CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)oc1=O 14611916 UQFNCSLGZUJVQP-RDDVZIEMSA-N 417.502 4.974 30 1 HJEF in-vitro O=C(Nc1cc(/C=C/c2ccc(F)cc2)cc(NC(=O)C(F)(F)F)c1)C(F)(F)F 43062170 WIOFQAFPRHDWFK-OWOJBTEDSA-N 420.284 4.998 30 1 HJEF C=C[C@@]1(C)C[C@](O)([C@H]2O[C@]2(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 85974028 DWOGRBCRLCTXJF-CXSMSNRLSA-N 410.510 4.920 30 1 HJEF CC[C@@H](C)CO/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 100995094 JVCGORQOXXSIEI-PNGVKCCRSA-N 415.574 4.960 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](OC(=O)/C(C)=C\C)C[C@H]2C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O 299814267 UUQIWSHEXZBHKY-JUYMDHKTSA-N 418.574 4.752 30 1 HJEF N#Cc1c(N)sc2c1CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587371995 GXODPWVZFLLRMU-WMZHIEFXSA-N 420.465 4.637 30 1 HJEF CC1=CC(=O)/C(=C(/C)Nc2ccc3c(Cl)n(Cc4ccc(C)cc4)nc3c2)C(=O)O1 1857568017 APLZFKLKWXMSOJ-RCCKNPSSSA-N 421.884 4.762 30 1 HJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356419488 UNLBVDZKMBYCGV-RKGYPADOSA-N 420.546 4.984 30 1 HJEF CCCCCCCCCC[C@@H](N)C(=O)N(CCCN(C)C)OCc1ccccc1 64550010 AJZYOBNJRDZECV-HSZRJFAPSA-N 405.627 4.757 30 1 HJEF CCOC(=O)C1=C(C)N/C(=C/c2cccc(-c3ccccc3C(F)(F)F)c2)C1=O 95591860 OQDJVYLEZYMFTQ-LDADJPATSA-N 401.384 4.723 30 1 HJEF C=CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccccc1 96487365 HVXSSVQRAQAGEP-CUNGHOPLSA-N 415.312 4.945 30 1 HJEF CC1(C)CC(=O)C2=C(C1)Oc1ccc(Br)cc1[C@@H]2n1nnc2ccccc21 299839224 RZFKLXVTCCOPQV-FQEVSTJZSA-N 424.298 4.819 30 1 HJEF C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2Cl)nc2c(N)ncnc21 299868820 SJJMVWOPNWUEOV-UHFFFAOYSA-N 412.733 4.933 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc13)O2 587390379 MPMJSKGXZKBMES-NRFANRHFSA-N 417.465 4.893 30 1 HJEF COc1ccc([C@@]2(c3ccc(CC#N)s3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587409225 HGPCVWRCUMMINO-HSZRJFAPSA-N 404.491 4.622 30 1 HJEF CCCn1c(C)cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587578009 PLOUXWGVIZOBKR-WIOPSUGQSA-N 416.477 4.991 30 1 HJEF C#CCn1c(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587579723 VYUXEDGELZEPTH-ZEQKJWHPSA-N 409.441 4.991 30 1 HJEF C=CCOc1ccc(OCC=C)n1-c1nc(-c2ccc(F)cc2NC(C)=O)cs1 587945705 PSQHZRZBMYGDRN-UHFFFAOYSA-N 413.474 4.828 30 1 HJEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)NC(=O)[C@@H]2CC1(F)F 1772610020 HOXVEHKUJSGJCW-BRUGUZGZSA-N 407.464 4.675 30 1 HJEF COc1ccc([C@@H]2C(c3ccc(OC)c(OC)c3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857766434 CPJLGURELGQIIJ-URXFXBBRSA-N 413.477 4.613 30 1 HJEF O=C1/C(=N\NC(=S)Nc2ccccc2)c2ccccc2N1CCC1CCCCC1 40846602 ZMOLDZDSGWKOPR-DAFNUICNSA-N 406.555 4.694 30 1 HJEF CC(C)CCn1ccc(-c2ccc(OC3CCOCC3)c(Cl)c2)c(C#N)c1=O 43198143 GPOQREFLGKKRIR-UHFFFAOYSA-N 400.906 4.644 30 1 HJEF C=CCSc1nc2ccc(N(CC=C)CC=C)cc2c(=O)n1Cc1ccccc1 49072129 RYURKAVMEWUSDI-UHFFFAOYSA-N 403.551 4.901 30 1 HJEF C/C(=N\OCc1ccc(-c2ccccc2)c(F)c1)c1ccc(CNCCC(=O)O)cc1 95588608 MOUNBUWZTSSCCM-MTDXEUNCSA-N 420.484 4.998 30 1 HJEF C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@H](O)C(=O)[C@H](C)C1)C[C@@H]2C 135810247 XPLWHMBNFWWZPU-IJZRVPMXSA-N 422.606 4.995 30 1 HJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2 299805875 QCUYPKBVNBHYOZ-RXAXNXDRSA-N 412.537 4.734 30 1 HJEF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccsc4C#N)cc1)[C@@H](C2)C3=O 587449861 DXTDQFBCTKLIOU-MBSDFSHPSA-N 403.459 4.696 30 1 HJEF N#Cc1cccc2c([C@@H]3NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)c[nH]c12 962959086 REXCFWDBHUJQFO-OAQYLSRUSA-N 411.427 4.799 30 1 HJEF N#CC[C@@]1(C2CCCCC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171889 CJEACUWLXRFAHQ-KSSFIOAISA-N 400.828 4.647 30 1 HJEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@H](CC1(F)F)C(=O)N[C@@H]2C 1772610026 HOXVEHKUJSGJCW-YPPJMRBHSA-N 407.464 4.675 30 1 HJEF COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1ccc(Br)cc1 64559033 KDENXOILLXAOLZ-JMQWPVDRSA-N 403.272 4.771 30 1 HJEF CN(C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1ccccc1 68575132 MVZISGTZAVIRIT-VIFPVBQESA-N 419.190 4.685 30 1 HJEF biogenic CCc1nc(N2[C@H](C#N)[C@@H](c3ccccc3-c3ccccc3F)[C@@H]2CO)sc1C 95668442 ZILKUMNTSIJOTN-BHIFYINESA-N 407.514 4.677 30 1 HJEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(Br)cc2)ccc1O 103226083 BSNUPQUHUZQAMM-VEAXOGKZSA-N 401.256 4.901 30 1 HJEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 299876657 GBZMUBDRAMWCSP-UWVAXJGDSA-N 422.533 4.546 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3cc(Br)c(F)cc3F)nc2c1 587137662 DWJCEFPPIQDWKG-UHFFFAOYSA-N 413.019 4.905 30 1 HJEF C=CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587599775 ZXADARMCEBIOBH-QPPBQGQZSA-N 404.418 4.669 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccnc3ccccc23)N1 587778405 MWJKNXWSUFXMAI-CNBXIYLPSA-N 413.290 4.694 30 1 HJEF Cc1nnc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)s1 587898290 FLOWXJJKKAZMGO-UHFFFAOYSA-N 416.333 4.531 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(Br)c1 587910788 SEOUFPOJUSADLH-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF CC(C)=CCC[C@@](C)(O)[C@@H]1Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O1 1772572429 YABPVCRURYVEHZ-KJOLFLOLSA-N 408.494 4.795 30 1 HJEF COc1ccc2c(c1)C[C@H](C[C@@H]1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2=O 1772628359 DNSZEYFLEJCSEL-UGKGYDQZSA-N 401.506 4.867 30 1 HJEF C[C@@]12CC=C3[C@](C)(C1=CC[C@@H]2c1ccoc1)[C@H](O)[C@H]1OC[C@]2(C)C=CC(=O)[C@@]3(C)[C@H]12 2356472218 OWLLDTUTOCLUSW-XBVZECFOSA-N 406.522 4.577 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1O 14637356 KRGKQKIVQSNVTD-IWXKUNQBSA-N 408.494 4.688 30 1 HJEF CCCCCCCCCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1 43278828 ADXZIFWDMLTXKC-UHFFFAOYSA-N 412.577 4.770 30 1 HJEF CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@@H](CC(=O)OC)O1 44201657 PVWWLEZVABWZIL-NZQKXSOJSA-N 414.583 4.704 30 1 HJEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Br)cc2)[C@@H]1n1ccnc1 66112715 ZOOYERPHSQEHBD-UOPBXGRVSA-N 412.287 4.589 30 1 HJEF CCCCCCC[C@H](CCCC/C(=C/C(=O)O)CN=C(N)N)Cc1ccc(O)cc1 85510439 KHRYCRXTCGVBOO-JUJXNAJKSA-N 417.594 4.756 30 1 HJEF biogenic,in-vitro Cc1ccc2cc(-c3ccc(-c4ccccc4Cl)n3CC(=O)N=C(N)N)ccc2c1 29039659 QWGVAAMJHFCVON-UHFFFAOYSA-N 416.912 4.737 30 1 HJEF Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3n2)n1 49803593 SEYTUKBHYHJBAQ-UHFFFAOYSA-N 402.461 4.853 30 1 HJEF C=CCOc1cccc(O)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587801676 MZLLBKFCCFEOMI-MPBGBICISA-N 406.295 4.656 30 1 HJEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccncc3)c2)c(F)c1 1857646992 DNPRIVCMYUKMEF-NKPGBKMFSA-N 405.425 4.766 30 1 HJEF N#Cc1cccc([C@](O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c1 49071291 OTDHJAFYGINBKM-NRFANRHFSA-N 411.358 4.834 30 1 HJEF CC(=O)/C(Br)=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 98082923 KMQGKRZSXGUITG-WQRHYEAKSA-N 412.243 4.772 30 1 HJEF CCC(=O)[C@H](C)/C=C(\C)[C@H]1[C@]2(C)O[C@@H]2C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 140282753 VHCXZJRVPNRHEA-HWYDBGSYSA-N 414.542 4.818 30 1 HJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(F)(F)F 587893219 XDCRKORQTMNNIL-UHFFFAOYSA-N 416.226 4.731 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(O)c(Br)nc(Cl)c1Cl 587911614 LOYWZJZQZAPVOY-UHFFFAOYSA-N 407.478 4.918 30 1 HJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@@H]32)C1 2356618076 DMKUMCNIXLRUCC-VUTHEHSISA-N 413.558 4.905 30 1 HJEF CCOc1ccc(Br)cc1-c1cc(Nc2cccc(C#N)c2)nc(N)n1 26381651 YKJMOSUXMJLYRB-UHFFFAOYSA-N 410.275 4.502 30 1 HJEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@@H](O)C1=CC(=O)O[C@@H]1O 34167533 LWTIZOHDKCIZPP-SCHZJEEGSA-N 402.575 4.754 30 1 HJEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(SC(C)C)c1 43443303 TVAMBUPPMAPXKS-SFHVURJKSA-N 417.508 4.814 30 1 HJEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1c(F)cc(F)cc1F)N2 45349073 ARAKNJLLWZHQBJ-LJQANCHMSA-N 408.782 4.995 30 1 HJEF N#Cc1c(-c2ccccc2)c(C#N)c2nc(O)c3c(-c4ccccc4)csc3n2c1=N 84615134 XFHKHTFXPWHQDC-UHFFFAOYSA-N 419.469 4.811 30 1 HJEF C=C[C@@](C)(O)CCC1=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C 85993295 JVKGUKYXQMTNOK-CMOSFIGNSA-N 406.563 4.730 30 1 HJEF in-man COc1cc(-n2nc(C)c(/C=N/c3ccc(Cl)c(C(=O)O)c3)c2O)ccc1Cl 104695375 FNWVNWDDLJLDFS-LSFURLLWSA-N 420.252 4.651 30 1 HJEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)[C@@H](C)OCC(F)(F)F)cc2)cc1 113413700 JVECOAWYHGSYCE-IAGOWNOFSA-N 419.443 4.630 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](OC(=O)/C(C)=C\C)C[C@H]2C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O 299814270 UUQIWSHEXZBHKY-VEADKQPISA-N 418.574 4.752 30 1 HJEF COC(=O)c1cc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586911113 VYLBXKKAUYCRRQ-HXUWFJFHSA-N 418.921 4.652 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(Br)cc2)N1 587677718 INLUHCIACLEOBA-BTDLBPIBSA-N 424.111 4.652 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccccc2c1Cl 587888557 NZORUQZSLLPZCT-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF CCOC(=O)C[C@@]1(c2ccoc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963184934 DHCJEZCSHKCCIK-UKILVPOCSA-N 400.478 4.599 30 1 HJEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)NC(=O)[C@@H]2CC1(F)F 1772610029 HOXVEHKUJSGJCW-ZSJRJEOYSA-N 407.464 4.675 30 1 HJEF COc1cc(OC)cc(-c2cc(=O)c3cc(C#CC4(O)CCCCC4)ccc3o2)c1 61948138 JXNISCHCTRZENX-UHFFFAOYSA-N 404.462 4.524 30 3 HJEF C[C@H](COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)Cc1ccccc1 27994527 CQHGDYAEWOWIDF-MMDHUZEPSA-N 405.450 4.590 30 1 HJEF CC(/C=C/C(=O)NO)=C\[C@@H](C)Oc1ccc(-c2ccc(Br)cc2)cc1 66100934 HULMRKHAIPXADR-FZGNAWBXSA-N 402.288 4.891 30 1 HJEF Cc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4c(c3)OCO4)cc2)cc1 96922618 HNUFLACPDIRVIS-YDZHTSKRSA-N 405.479 4.837 30 1 HJEF N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3cncs3)c2=O)c1 103265922 ODMGJAZLLZZMTH-UHFFFAOYSA-N 411.792 4.689 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(C(F)(F)F)cc2)N1 587718172 YRODERGQCFIBTQ-QGHHPUGFSA-N 413.212 4.908 30 1 HJEF Cc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587876765 LYPAILZWWUVGLT-UHFFFAOYSA-N 411.672 4.574 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCC(F)(F)F 587892535 KHTCAWCACOYWBU-UHFFFAOYSA-N 416.226 4.645 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(-n2ncc3c(Cl)nc(C)nc32)c1 587904916 DEONKGRHQWZCSW-UHFFFAOYSA-N 409.276 4.839 30 1 HJEF Cc1cc(OCc2noc(C[C@H]3C=CCCC3)c2-c2cccnc2)ccc1C#CCO 621485940 VFVXWDNHZJDKOR-FQEVSTJZSA-N 414.505 4.867 30 1 HJEF Cc1c(F)ccc2c1[C@](CCc1ccccc1)(c1ccccc1OC[C@H]1CO1)NCC2 962093739 RAXPFHTVQJSCOK-AMGIVPHBSA-N 417.524 4.934 30 1 HJEF C/C=C1/[C@H]2C=C(C)C[C@]1(/N=C\c1cc(Cl)cc(OC)c1O)c1ccc(O)nc1C2 1549617346 UYRWZANUXPUEPQ-FHZWRXJQSA-N 410.901 4.938 30 1 HJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@@H]32)C1 2356618077 DMKUMCNIXLRUCC-ZJDFJKAMSA-N 413.558 4.905 30 1 HJEF COC(=O)c1ccc(NCc2cncn2Cc2cccc(C#N)c2)cc1-c1ccccc1 40953380 XHLPYYRNPKUXNJ-UHFFFAOYSA-N 422.488 4.869 30 1 HJEF CC(C)(C)COC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573653 DAAWSDYZYYEQCG-SSDOTTSWSA-N 400.184 4.611 30 1 HJEF biogenic CN/N=C(\C)[C@@H](CN1CCCCC1)[C@@H](C1=C(O)c2ccccc2OC1)c1ccccc1 102963457 OLGUCFQPMBDUGO-KZNDPCMXSA-N 419.569 4.829 30 1 HJEF COc1cccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587340178 UKORPJBWNFMLKH-VWNXMTODSA-N 403.409 4.708 30 1 HJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321 2356417532 DKEQSRPZFZWISN-DCMPIIDCSA-N 424.537 4.814 30 1 HJEF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCC#N 4213944 JEBFEYUJPJYVEE-ROUUACIJSA-N 424.314 4.632 30 1 HJEF C=C(C)[C@H](O)Cc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 14780719 ZDJNKVKJBADENN-BWAMLYQTSA-N 408.494 4.688 30 1 HJEF CN(C)C(=O)C[C@]1(O)CCC[C@@H](/C=C/[C@@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 27885770 PFJWZQPRTBISOJ-HXLLJUJESA-N 414.550 4.658 30 1 HJEF COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(SC)cc1 96176412 YHNOVXGMKXSWOM-IBGZPJMESA-N 411.523 4.932 30 1 HJEF COC(=O)[C@H]1[C@@H]2CC[C@@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 100816094 KAHCPUIEHXGFFU-YLULHJQBSA-N 412.533 4.902 30 1 HJEF CC(C)=CCO/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 100988660 UXSUTCIWJSAZBA-CWNRSMATSA-N 413.558 4.880 30 1 HJEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(/C=C\c2ccccc2)cc1 103184422 AOZBVAKDDHCFLY-VBHPUSIBSA-N 400.478 4.533 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1 587029036 DYVIJPPHOAWPGB-UHFFFAOYSA-N 411.284 4.900 30 1 HJEF CC1(C)CC(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885256 ZNXKLFFULXFZNL-UHFFFAOYSA-N 400.305 4.568 30 1 HJEF N#CC[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962773763 XMMCSMJUHFSYTP-WMZOPIPTSA-N 413.226 4.796 30 1 HJEF O[C@H](c1cc(F)c(F)c(F)c1)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1 82078110 NLWRRQADWRCPOZ-CYBMUJFWSA-N 423.313 4.939 30 1 HJEF C[C@@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128986 HCUDIAXMKKGPPN-BYPYZUCNSA-N 407.158 4.817 30 1 HJEF C=CCc1c(O)ccc2c1[C@]1(CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587835453 WTXQACDTONNXST-GTJPDFRWSA-N 402.307 4.746 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)cccc2cn1 587889729 VQGGTRPJKCWNNP-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1csc(O)n1 587897919 ZVZJUPPTQPWVMD-UHFFFAOYSA-N 417.317 4.533 30 1 HJEF CC1(C)OB(c2csc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)c2)OC1(C)C 962663960 HMYQBYWINDOZGA-HSZRJFAPSA-N 417.383 4.949 30 1 HJEF Cc1ccc(-c2[nH]c(=NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1 1857768964 FKOFCAHTEAXSJK-UHFFFAOYSA-N 422.488 4.845 30 1 HJEF N#CC(CCCN1CCC(O)(c2cccnc2)CC1)(c1ccccc1)c1ccccc1 13802036 TWGVPKFEWVMONC-UHFFFAOYSA-N 411.549 4.655 30 1 HJEF C=CCc1c(OC)c([N+](=O)[O-])cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 40895799 VMUKHPRZESMYQT-UHFFFAOYSA-N 414.849 4.549 30 1 HJEF CN(C)CCOc1ccc2nc(-c3cccc(OCc4ccccc4)c3)[nH]c2c1C#N 45324480 MQVGINKJHZDFAA-UHFFFAOYSA-N 412.493 4.621 30 1 HJEF N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccc3)C3CCC3)CC2)cc1 103256748 WNMLKDFEBXLYRH-SANMLTNESA-N 404.554 4.727 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2C2(C=CC(=Nc3ccc(O)cc3)C=C2)N1 587740780 KNMMCUXKFYKKGM-JRTLGTJJSA-N 413.290 4.922 30 1 HJEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c(C=O)c1 587894208 DGZKVMJKSFUDPZ-UHFFFAOYSA-N 420.311 4.953 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(N)c(Br)c1Cl 587900190 MKLJHGMYLPJXAU-UHFFFAOYSA-N 401.087 4.755 30 1 HJEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4ccc(OC)cc4)cc(C)c3CC[C@@H]12 1772579862 QSOAQRKKSFZBFE-WGFWBTHJSA-N 404.462 4.647 30 1 HJEF N#Cc1cccc(OC(=O)N2CCC(NC(c3ccccc3)c3ccccc3)CC2)c1 1857620445 XBZUVXMWBWKBJY-UHFFFAOYSA-N 411.505 4.901 30 1 HJEF CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCNCC1 38140379 OYNKLJWZPHDEGJ-HXUWFJFHSA-N 419.997 4.680 30 3 HJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C#C[C@H]2OC2(C)C)C[C@@H](O)C[C@@H]1O 38791622 HZMQSDRXOHWULA-UKBUZQLGSA-N 410.598 4.944 30 1 HJEF N#C[C@H](c1ccc(F)cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73417868 OYKPXRZIRYVKNT-HXUWFJFHSA-N 403.844 4.893 30 1 HJEF COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c2c1C=CC(C)(C)O2 84653904 WOXWKWUPRLKKOO-JXMROGBWSA-N 410.466 4.801 30 1 HJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]21)[C@@H]1C(=O)C=CC(=O)[C@H]41 504791109 UOJAWWVICMBLAC-CBTRHAPJSA-N 424.581 4.925 30 1 HJEF biogenic CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1 587068554 AXFHUPCYKHVIKS-XQJVFVEJSA-N 409.280 4.769 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC(F)(F)F)cc1 587893092 TYMCZHJJWXPJEY-UHFFFAOYSA-N 416.226 4.645 30 1 HJEF O=C1/C(=C\c2ccc3c(c2)OCO3)S/C(=N/c2ccccc2)N1Cc1ccncc1 1857629969 IHLCSRBSZSFFCI-FYCBZXFJSA-N 415.474 4.615 30 1 HJEF CC(C)=CCc1cc(O)ccc1C=CC(=O)c1cc(C[C@H](O)C(C)C)c(O)cc1O 2356760030 URCWXRSXWCXAJD-QHCPKHFHSA-N 410.510 4.768 30 1 HJEF CCO/N=C/c1ccc(OCCCCCCCN2CCN(c3ccncc3)C2=O)cc1 28389215 STZAVDGXPVHUHJ-LHLOQNFPSA-N 424.545 4.724 30 1 HJEF COc1ccc(CN/C(=N\O)c2cccnc2Oc2ccc(SC)c(C)c2)cc1 72186611 OXRCMSAZIRRQBU-UHFFFAOYSA-N 409.511 4.838 30 1 HJEF CC(C)CCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169323397 FWHHUDSACJNQID-INXNGHJVSA-N 402.575 4.974 30 1 HJEF N#CC[C@]1(c2ccccc2OC(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557268 QZNONPLMCNSMOV-AUSIDOKSSA-N 423.371 4.764 30 1 HJEF C[C@H](C#N)C[C@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569619 IOULWTPPDWTVTN-BXKTYXQLSA-N 403.409 4.938 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#N)cc2Br)N1 587678219 NSLWRJUGTPKKRH-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2Br)N1 587681136 WNDSZQNRGDHVQM-XYZCENFISA-N 424.111 4.846 30 1 HJEF COc1ccc(C[C@@H](C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1OC 587926673 NCXSEFCRWKWMFI-LLVKDONJSA-N 400.276 4.560 30 1 HJEF N=C(N/N=C/c1ccc(Cl)cc1Cl)N/N=C/c1ccc(Cl)cc1Cl 653731187 AYAVRYDGTFLWQO-KVJLFNRQSA-N 403.100 4.782 30 1 HJEF CC1CCC2(CC1)S/C(=N/CCN1CCN(CC3CCCCC3)CC1)NC2(C)C 1772626542 MLBPSSJPDWRWIB-UHFFFAOYSA-N 420.711 4.604 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C(C)C)[C@H]2C)[C@H](OC(=O)C(C)=CC)C1=O 2356460352 RCRXCWHJSLXPPV-AAEOXHLASA-N 416.558 4.960 30 1 HJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H](CC=C(C)COC(C)=O)OC(C)=O 2356586445 AEDRRDULRNJYII-WVYLNQBTSA-N 404.547 4.748 30 1 HJEF C[C@H](C1CC1)n1cc(C#N)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O 43011190 KZGLLDAIKBBBJI-MRVPVSSYSA-N 415.227 4.738 30 1 HJEF CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2ccc(C#N)cc2)cs1 82197882 FXFLRRKUDUOYKG-KRWDZBQOSA-N 402.589 4.522 30 1 HJEF C[C@H]1CC(=O)NN=C1c1ccc(/N=C2\CCCC(O)=C2Cc2ccccc2)c(F)c1 100904044 KYGMBEKRCPJOJE-KERFUJQDSA-N 405.473 4.997 30 1 HJEF N#Cc1c(-c2cncc(Br)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587621415 TWZDIHUHNDGZGR-UHFFFAOYSA-N 417.064 4.503 30 1 HJEF C=CCOc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587799171 AOFQIZBUFMRUCA-HXPMCKFVSA-N 406.295 4.785 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(Cl)cc2c1 587886121 CQMZHHXGCYVZSS-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF O=C([C@H]1Cc2ccccc2[C@@H](c2ccc(OC(F)(F)C(F)F)cc2)N1)C(F)(F)F 962728112 CJMWTWBUCJCMDV-HUUCEWRRSA-N 421.312 4.658 30 1 HJEF COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCCC[C@@H]1C3 1772575119 JQYJTJLAXYZFHR-MRXNPFEDSA-N 402.494 4.823 30 1 HJEF COc1cccc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)c1 1911585199 RDFSLGIPDXQZAK-XMMPIXPASA-N 418.493 4.944 30 1 HJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1[C@@H](CC)CCOC(=O)CCC(=O)O 2356572897 SATJIOXKIKLNFD-AVDACDSBSA-N 408.535 4.674 30 1 HJEF CN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/[C@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 36189833 PFJWZQPRTBISOJ-UTDDZWJKSA-N 414.550 4.658 30 1 HJEF COc1cc2cc(C#N)ccc2c(OC)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 53297137 VPXOUDRQCFHRIS-UHFFFAOYSA-N 423.432 4.926 30 1 HJEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccccc2)CC1 53299112 DLXUUOBTWGLJQD-PIGXVTDASA-N 401.620 4.931 30 1 HJEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(CC(C)C)CC(C)C)n2)cc1 82067011 RMGRGQUDVOGICW-QGZVFWFLSA-N 412.538 4.505 30 1 HJEF C=CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800731 HPUPQNYTXAKNIR-ODXCJYRJSA-N 406.295 4.785 30 1 HJEF Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2cc(C#N)ccc2o1 1772573558 VKRJEIZKZXYZBP-UHFFFAOYSA-N 411.465 4.650 30 1 HJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1[C@@H](CC)CCOC(=O)CCC(=O)O 2356572899 SATJIOXKIKLNFD-YHURMRGJSA-N 408.535 4.674 30 1 HJEF CC(C)CC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27562955 NKCUCWKVCBHCJC-KYURURDSSA-N 402.575 4.708 30 1 HJEF OCC#Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1c[nH]c3ccc(Br)cc13)N2 28759348 COHFILITYWDVKQ-RXYZOABWSA-N 423.310 4.519 30 1 HJEF Cc1cc(C#Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262041 LXFPDIZOPRRVTM-UHFFFAOYSA-N 424.176 4.961 30 1 HJEF CCONc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 5844945 WTABDJYBONBOBB-UHFFFAOYSA-N 415.284 4.748 30 1 HJEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1 13582536 HVDRFZFBSWKCCX-UHFFFAOYSA-N 414.553 4.509 30 1 HJEF N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1 13610335 CECZFVBWWSNUII-UHFFFAOYSA-N 407.477 4.997 30 1 HJEF CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1 64549501 PRZIDMDDAUPZAJ-RXVVDRJESA-N 417.505 4.713 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253635276 SLDFOQSQCMALNO-QRGJSKSWSA-N 403.611 4.596 30 1 HJEF N#Cc1c(NC(=O)C2CCCC2)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 29064414 QFNSOUDLGDVTFA-UHFFFAOYSA-N 412.449 4.540 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C(OC(C)=O)=C(/CO)CCOC(C)=O 29390796 NTWSKJLRFAVVKR-JJOVQHSCSA-N 406.563 4.938 30 1 HJEF CC1=C(C)C(=O)C([C@@H](CCOc2cccc(C(=O)O)c2)c2ccccc2)=C(C)C1=O 95539609 KBMOJSYIJHHBQU-NRFANRHFSA-N 404.462 4.742 30 1 HJEF CCCCCCCC[C@H]1CC(=O)[C@@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@@H]13 169311721 IOWGUCNCFDJNFD-XTIRHTCQSA-N 411.586 4.910 30 1 HJEF Cc1ncc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(C)c1Br 586978698 CGPFMQTZCPYNEX-UHFFFAOYSA-N 406.081 4.638 30 1 HJEF CCOc1ccccc1[C@@](N)(c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(F)(F)F 587091568 FXQBNMZZEFVTDH-MRXNPFEDSA-N 421.316 4.884 30 1 HJEF O=C(O)C#Cc1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCO3)cc1 28825697 BOIUPJNXCGEXDP-UHFFFAOYSA-N 400.474 4.986 30 1 HJEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCC 64512957 FEGZDPQHPXJRTR-JXNPVMHESA-N 413.643 4.633 30 1 HJEF in-vitro CCCCCCCCCCCCCCC[C@H](CC(=O)OC(CO)CO)OC(C)=O 238751965 NIYVBTJLTZSNNA-OAQYLSRUSA-N 416.599 4.686 30 1 HJEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 238777287 VBOXAXOKGSZLFP-DJJJIMSYSA-N 416.470 4.532 30 1 HJEF biogenic,in-vitro COC(=O)c1sc(C#Cc2cc(Cl)ccc2OC)cc1NC(=O)OC(C)(C)C 587919316 YZYXPARAZSNJQM-UHFFFAOYSA-N 421.902 4.944 30 1 HJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cc(F)ccc1C#N 963841219 JTYPIFLYVDDHGJ-XMSQKQJNSA-N 424.472 4.732 30 1 HJEF C#CCN[C@@H]1CCc2c(OCCc3cc(NC(=O)C(C)(C)C)ccc3F)cccc21 1857554589 QQPPPJAUOWRVHS-JOCHJYFZSA-N 408.517 4.642 30 1 HJEF CC(C)=CC(=O)OC[C@]1(C)CCC[C@@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=CC(=O)[C@@H]12 2356618505 WRJFPRGTSMXSFD-SDHOMARFSA-N 412.526 4.795 30 1 HJEF C=C(C)[C@H]1CC(=O)C(C)=C2[C@@H](C(=O)OCC)O[C@@H](c3cccc(Br)c3)[C@@H]21 49031242 MYPLSUTVXBMIDT-XCLNPWKQSA-N 419.315 4.550 30 1 HJEF CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc4c(c3O)C[C@H](C(C)(C)O)O4)ccc2O1 59075571 LCVFSTYKCUWPRP-QNBZTBGESA-N 406.478 4.547 30 1 HJEF Cc1cccc(-c2ccc(C(=O)Nc3scc(-c4ccccc4)c3C#N)c(=O)[nH]2)n1 84602745 QZDXWAWXJSFDIV-UHFFFAOYSA-N 412.474 4.598 30 1 HJEF CCOC(=O)C1=C(C)N/C(=C/c2ccc(-c3ccccc3C(F)(F)F)cc2)C1=O 95589973 AUPSGWPYIPWDMR-LDADJPATSA-N 401.384 4.723 30 1 HJEF N#Cc1ccc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2c1 144401915 LUJIWBVHTIRSNE-UHFFFAOYSA-N 419.479 4.813 30 1 HJEF COc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1 147998531 WIOHZNZNNDVEGL-UHFFFAOYSA-N 406.488 4.676 30 1 HJEF N#Cc1nc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c2nc1C#N 587060492 NXTMLTQFRMJSIL-UHFFFAOYSA-N 407.824 4.632 30 1 HJEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C(F)(F)C(F)(F)C(F)(F)F 587549755 RJYSRKJZMVCOEM-RISCZKNCSA-N 410.241 4.555 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(c1)C(C)(C)C(=O)N2 587910304 UQTUSORBBIVZQE-UHFFFAOYSA-N 404.691 4.741 30 1 HJEF Oc1ccc(N=C2C=CC3(C=C2)c2cccc(F)c2CCN3[C@H]2CCSC2)cc1 962697006 AYIGTGXYBRQFDH-XGLRFROISA-N 406.526 4.989 30 1 HJEF CCCC(C)=CC=C(C)C(=O)c1c(O)cc([C@H](C)CCC=CNC(=O)OC)oc1=O 2356376551 UQFNCSLGZUJVQP-MRXNPFEDSA-N 417.502 4.974 30 1 HJEF CC(=O)C=C(C)C[C@H](C)[C@H](C)C[C@@H]1C[C@H](C)C[C@@H](C)C(=O)C[C@@H](O)C(C)=CC(=O)O1 2356857653 SLHNLPOIQXKVLJ-KUUGXTMVSA-N 420.590 4.818 30 1 HJEF CN(C)CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 29336660 PULWAVJTZDHHOP-UHFFFAOYSA-N 411.636 4.834 30 1 HJEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc([N+](=O)[O-])cc1 29545524 SFNJQBMLGOLZPO-KRWDZBQOSA-N 413.528 4.517 30 1 HJEF Cc1cc(Cl)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1 95587781 ZSAYLDOAAMKKJP-UHFFFAOYSA-N 400.869 4.652 30 1 HJEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc([125I])cc2)cc1 102827057 UMYSSXCAAUQOKN-GVTZFPMGSA-N 401.264 4.653 30 1 HJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253694400 BJELSCHUTSHMDO-RXUCEYLOSA-N 414.567 4.628 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587692126 AVUWUMGAGYGTDC-NSPYISDASA-N 408.698 4.877 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccnc3ccccc23)N1 587778407 MWJKNXWSUFXMAI-LGZJRCCHSA-N 413.290 4.694 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1cccc(Cl)c1 587880636 VNIMBUNZYLHMSM-UHFFFAOYSA-N 418.711 4.747 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(F)(F)F)c1 587892176 AVOPRSAKEFOMRB-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CC[C@H](OC(=O)C(C)=CC)[C@H](C)[C@@]12C 2356670474 PLUVNRYSRSASIH-QOWHPZMMSA-N 414.498 4.875 30 1 HJEF COc1ccc2c(c1)c([C@@H](C)N(O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 11688661 XPGBXVMSCIHXTR-CYBMUJFWSA-N 400.862 4.599 30 1 HJEF C=C(CCN1C=C(C(=O)OCC)[C@@H](c2ccccc2)NC1=O)c1ccc(Cl)cc1 36382031 YBFLUGLJBVWBKL-OAQYLSRUSA-N 410.901 4.957 30 1 HJEF COc1cc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC 40836280 WKKASDQBSYAYFE-UHFFFAOYSA-N 400.430 4.571 30 1 HJEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1 96901598 XHNSUZALLCTOAT-CVKSISIWSA-N 417.494 4.619 30 1 HJEF O=C1C(SCc2ccc(Cl)cc2)=C(N2CCSCC2)C(=O)c2ccccc21 98084966 RRXVLIQEKLQYOK-UHFFFAOYSA-N 415.967 4.913 30 1 HJEF CCCC[C@]12Cc3cc(OC)c(OC)cc3[C@@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O 102818822 WCAXQALNVCHPAJ-NOZRDPDXSA-N 420.461 4.568 30 1 HJEF COC(=O)[C@@H]1[C@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 253664518 KAHCPUIEHXGFFU-KETMFTDWSA-N 412.533 4.902 30 1 HJEF O=C(O)CCCCCO/N=C(/c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 13738895 HYJNXVDECKJAJZ-NCEYNEKKSA-N 405.498 4.733 30 1 HJEF CC/C(=N\Oc1ccc(F)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977184 YGTJEINFNQIYEV-HYARGMPZSA-N 424.803 4.934 30 1 HJEF CN1CCCN(Cc2cccc(-c3cccc(NC(=O)c4ccc(C#N)cc4)c3)c2)CC1 45186780 LSCJPTZOVKNADP-UHFFFAOYSA-N 424.548 4.615 30 1 HJEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Br)cc2)[C@H]1n1ccnc1 66112714 ZOOYERPHSQEHBD-PCNADQRCSA-N 412.287 4.589 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c(C)[nH]c5ccccc45)[C@H]3C[C@@H]12 82053017 LCQRCCPIMXJTDR-GUDBEXGGSA-N 406.570 4.923 30 1 HJEF N#C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)c1ccccc1 82065035 PLUMTDAZSFNAAS-GOTSBHOMSA-N 419.525 4.633 30 1 HJEF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)C=Cc1cc(Br)ccc12 587497735 MERNIJYEHZBQOS-QFIPXVFZSA-N 409.279 4.785 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(OC(F)F)c1 587914916 IWTSGSJBJDAOJH-UHFFFAOYSA-N 402.622 4.695 30 1 HJEF CC(=CC=CC=CC=CC=C[C@]1(C)C=C(CO)C(=O)[C@@H]1C)[C@@H]1O[C@H](C)[C@](C)(O)C=C1C 2356421093 YPELKNYMLKTHOB-PSAOTJSSSA-N 424.581 4.786 30 1 HJEF C[C@@H]1CCC[C@H](/N=C(\O)CNc2ccccc2-c2nc3ccccc3[nH]c2=O)[C@@H]1C 4669164 YRKXIWBDSZTCJM-NUJGCVRESA-N 404.514 4.783 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@]12C 29404467 SLDFOQSQCMALNO-JWFKNBTESA-N 403.611 4.596 30 1 HJEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H]1OC(=O)/C(C)=C/C 34405724 UDEUMDOZUGPOFS-QDHBGEPXSA-N 416.558 4.960 30 1 HJEF CC(C)c1cccc(Oc2cc(/C(=N/O)N3CCN(c4ccccc4)CC3)ccn2)c1 72182437 GOMYAZHARZJPRJ-RFBIWTDZSA-N 416.525 4.955 30 1 HJEF Cc1ccccc1NC(=O)CSc1nccc(Oc2c(C)cc(C#N)cc2C)n1 473111771 BCVFIRXVFBMSOX-UHFFFAOYSA-N 404.495 4.797 30 1 HJEF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cccc(C#N)c3[nH]2)c1C 587165590 FFPRBLRZSQLAIN-UHFFFAOYSA-N 416.456 4.770 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(Br)c2)N1 587684627 ZGAAOAUSDASLIV-QGHHPUGFSA-N 424.111 4.652 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587697809 UJIODJSZDPSSHD-WLRWDXFRSA-N 408.698 4.877 30 1 HJEF COc1cccc(-c2nc3c(N=Nc4cccc(Cl)c4)c(N)nn3c(N)c2C#N)c1 957599322 XKEUZQLMTVURJS-UHFFFAOYSA-N 418.848 4.510 30 1 HJEF CC(C)=CC(=O)O[C@H]1C[C@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]13C 2356696450 ZNAUUHWDPDKOBW-TWKRLQDFSA-N 416.558 4.650 30 1 HJEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccccc3)CC2)c(C)c1 72102169 ZJFNWWZKYJAQEE-PNHLSOANSA-N 416.525 4.757 30 1 HJEF O=C1/C(=C\N=C2C=CC=C2)S/C(=N\c2ccccc2)N1Cc1nc2ccccc2[nH]1 103194786 YYJMLHZUEZQOCM-SQJAOTTLSA-N 411.490 4.734 30 1 HJEF CSc1cnc2ccccc2c1SCC#CCOC(=O)c1ccc(C(=O)O)cc1 103276124 DEAHLXZSHYGJAZ-UHFFFAOYSA-N 423.515 4.607 30 1 HJEF CC[C@@H](C)CO/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 169343108 JVCGORQOXXSIEI-CHQNUNCCSA-N 415.574 4.960 30 1 HJEF C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CCC1=CC[C@@](O)([C@H](C=O)CC(=O)O)OC1 238762479 WAKQLWZVOPYDRL-XOPRDNPMSA-N 418.574 4.724 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cn(C)c3ccccc23)N1 587756744 LVJWMARODPHQNQ-ASSNKEHSSA-N 412.306 4.771 30 1 HJEF C=C(C)COc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879324 BHZQVKNHAOQRNM-UHFFFAOYSA-N 402.321 4.967 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OC(F)(F)F)cc1 587891905 HXVGXJCKMSIKQA-UHFFFAOYSA-N 416.226 4.797 30 1 HJEF N#Cc1c(CN2CCCC2)c([C@@H]2c3c(F)cccc3C[C@H]3CCCN23)n2ccccc12 963096880 DYQIUXJCISFRLC-BCHFMIIMSA-N 414.528 4.656 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O[C@@H](CO)COC(C)=O 2356484730 GDLNVLRBWGTNDA-VRIJDZSUSA-N 420.590 4.979 30 1 HJEF N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCCC2 13002327 OETDQHXWKYUVDR-UHFFFAOYSA-N 412.518 4.626 30 1 HJEF CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O 255236762 MRUYIXAKXOAVNW-XXTZWLNDSA-N 412.570 4.888 30 1 HJEF COc1ccc2nc(C)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587888294 KIXOQKNQWMDYMV-UHFFFAOYSA-N 413.304 4.569 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCC(F)(F)F)c(F)c1 587912797 OECMIPNEBIJMBG-UHFFFAOYSA-N 401.743 4.998 30 1 HJEF CC=C(C)C(=O)NC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)NC)[C@@]4(C)CC[C@@H]32)C1=O 2356673373 LRFXJBOQCHWLNK-DULDHEKBSA-N 424.629 4.929 30 1 HJEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1CN1CCCC1 28896952 YATKSUACSNZNCX-MDZDMXLPSA-N 401.890 4.555 30 1 HJEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCN=[N+]=[N-] 49112178 RAFPQEXMTXBOBG-UHFFFAOYSA-N 424.452 4.770 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)nc(Br)c1N 587915059 RCCBZILBHYUADX-UHFFFAOYSA-N 405.601 4.507 30 1 HJEF COc1ccc(Cl)cc1C#CCc1ccccc1CS(=O)(=O)c1ccccc1 587917523 LSCMNAMSQJRWDD-UHFFFAOYSA-N 410.922 4.917 30 1 HJEF COc1ccc([C@]2(c3ccc(C#N)cc3)NCCc3cnc4c(OC)cccc4c32)cc1 963048093 RVRTZVXJPUZQGU-MHZLTWQESA-N 421.500 4.561 30 1 HJEF O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(Cl)cc4)ccc32)cc1 1857647717 KOVHMRAUXRGIOE-UHFFFAOYSA-N 404.853 4.693 30 1 HJEF C=C1CC/C=C(\C)CC[C@@H]2C([C@@H](C[C@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 28965615 HYWGXXPXYSEUFQ-YTFALPFASA-N 418.530 4.598 30 1 HJEF N#Cc1cnc2ccc(NCc3cccc[n+]3[O-])cc2c1Nc1ccc(F)c(Cl)c1 36177413 HNDXAKQDIXACOH-UHFFFAOYSA-N 419.847 4.888 30 1 HJEF O=c1ccc([N+](=O)[O-])c[c-]1/C=N/c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 169690035 LPPPBDNIDNFGAD-FSJBWODESA-N 406.805 4.810 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)c(C#N)c2)N1 587682476 ZILYRROVQCBSGK-XLFHBGCDSA-N 424.111 4.846 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=Nc3ccc(O)cc3)C=C2)N1 587743571 XDCTWTRCUMMGJN-ILRUXTBWSA-N 413.290 4.922 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c2ccccc2c1 587886482 RCQFJDRNMHZTDZ-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(C(C)=O)cc1 29487390 QKVMNNKXIREOCC-IBGZPJMESA-N 410.568 4.811 30 1 HJEF O/C(=N\c1ccc2nc(-c3ccoc3)nn2c1)Nc1ccc(OC(F)(F)F)cc1 82082074 WANKTRBITGWQRH-UHFFFAOYSA-N 403.320 4.546 30 1 HJEF CCCCCCCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C)c1 169317359 UEROKLPYXDOADX-FQEVSTJZSA-N 407.599 4.605 30 1 HJEF C[C@]12CCC(=O)C(Cl)=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253691855 WOERMUCACCLPAD-KCHJEUGPSA-N 400.946 4.872 30 1 HJEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Oc2cc(OCC#N)ccc21 587470629 VADCHFDAQFPSPZ-XMMPIXPASA-N 407.466 4.669 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961613969 JNBJLKDFVORMFX-IBGZPJMESA-N 402.719 4.882 30 1 HJEF C#CCCC(=O)Nc1ccc(CCN(CCC)[C@H]2CCc3c(O)cccc3C2)cc1 1857769098 QLIGLWCIUGCMOC-QHCPKHFHSA-N 404.554 4.556 30 1 HJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356563999 QJSWSNAZIVGTFZ-DAOPMYJZSA-N 414.885 4.610 30 1 HJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)NC(=O)NCCO)CC[C@@]23C)C1 2356715149 DEUAMKIXCAXPMV-QJHFNJIPSA-N 418.578 4.548 30 1 HJEF Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1 28892648 UTNBQROSKIERML-RBUKOAKNSA-N 403.438 4.559 30 1 HJEF CC(C)=C[C@H](O)C(=O)/C(C)=C/CC/C(C)=C/Cc1c(O)c2c(C)cccc2oc1=O 100159425 WIZFKDIIVAZHGC-FRZVJVCRSA-N 410.510 4.919 30 1 HJEF Cc1c2c(c(C#N)c3c4ccccc4n(COCC[Si](C)(C)C)c13)C(=O)N(C)C2=O 169857907 MSMPCLSEPUMZQP-UHFFFAOYSA-N 419.557 4.513 30 1 HJEF N#CC[C@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329691 DCSYRBODZIDVRL-FYYLOGMGSA-N 409.363 4.978 30 1 HJEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]2(C)[C@@H]1[C@@H](C)C=O 2356339097 GLICCCSLJVUODG-CPYIPLNHSA-N 412.570 4.757 30 1 HJEF COCCOc1cc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)ccc1OC 40874723 GCVMAALHEAODSM-UHFFFAOYSA-N 414.465 4.879 30 1 HJEF O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(-c3ccccc3)cc2)cc1)NO 59281787 MRHALQGRBUHYLY-UNFCQQSFSA-N 424.500 4.691 30 1 HJEF COc1cc2c(cc1OC)[C@@H]1O[C@@](c3ccsc3)(C2)OC2=C1C(=O)CC(C)(C)C2 102853371 LFYQJHHKHNXEAH-JTHBVZDNSA-N 412.507 4.906 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1C(F)(F)F 587892224 BZOFKTQOMSWXIP-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF CC1(C)CC(=O)C(=C(/O)CCCN2C(=O)c3ccccc3C2=O)/C(=N/C(C)(C)C)C1 1779847364 WGFWUHOCFKDEGK-BPIBAPSQSA-N 410.514 4.504 30 1 HJEF CCCCCCCCCCC[C@@H]1C[C@H](O)C[C@]2(CC[C@@]3(C=CC(=O)C[C@@H]3O)O2)O1 2356727861 UCHTYCSZOBNTBG-OEYYQIPYSA-N 408.579 4.583 30 1 HJEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccn3)s2)c1 96901601 OZACJYWNJRCVMB-CVKSISIWSA-N 417.494 4.619 30 1 HJEF COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C#N)cc4)c3oc2c1OC 96933376 XUXRAFJADATOPI-UHFFFAOYSA-N 417.417 4.519 30 1 HJEF CCSc1sccc1[C@H]1C2=C(CCCC2=O)N(c2cccnc2)C(=N)[C@@H]1C#N 169693085 GMNRHKVDTMPDAR-CRAIPNDOSA-N 408.552 4.983 30 1 HJEF C=CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc(F)c1)CC(C)(C)CC3 206149990 JJIWBBUETGHMOL-FQEVSTJZSA-N 421.516 4.878 30 1 HJEF O=[N+]([O-])c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Cl 586910646 SGAVXJNXVUXCND-FQEVSTJZSA-N 405.882 4.774 30 1 HJEF COc1cc2c3c(c1)O[C@](c1ccc(CC#N)s1)(c1ccccc1F)[C@@H](C2)C3=O 587425437 CNLWAQHRURXIDQ-GAJHUEQPSA-N 405.450 4.653 30 1 HJEF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)C=Cc1cc(Br)ccc12 587497728 MERNIJYEHZBQOS-JOCHJYFZSA-N 409.279 4.785 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c([N+](=O)[O-])c1 587877374 HFINGYUNXYPUQS-UHFFFAOYSA-N 411.672 4.574 30 1 HJEF Cc1ccc([C@]2(c3cccc(C#N)c3)c3cccc(Br)c3CCN2C)cn1 963289404 MBXZPEDWLDBXNL-HSZRJFAPSA-N 418.338 4.804 30 1 HJEF COc1ccc(C(=O)/C=C/c2ccc(OCCCn3nc(C)cc3C)c(OC)c2)cc1 1772633896 AXDBXRWTHYFXCA-WUXMJOGZSA-N 420.509 4.882 30 1 HJEF CC(C)=CC[C@@H](OC(=O)CCCCC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 28771373 DJRBQYQOLYGEOI-HXUWFJFHSA-N 414.498 4.888 30 1 HJEF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C#N)cc3[nH]2)c1C 587166250 VZLXGHPNHCNWSU-UHFFFAOYSA-N 416.456 4.770 30 1 HJEF C[C@@]1(c2ccccc2OCC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335560 KDORHPQBUAUKHO-VWNXMTODSA-N 403.409 4.708 30 1 HJEF COc1cccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587340166 UKORPJBWNFMLKH-ISKFKSNPSA-N 403.409 4.708 30 1 HJEF COc1cccc2cc3c(nc12)[C@H](c1ccc(Oc2ccc(C#N)cc2)nc1)NCC3 963060479 TVTCJSHNQWYJBG-DEOSSOPVSA-N 408.461 4.537 30 1 HJEF CCCN(c1ccccc1-c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC)cc1 473093988 UPNSXSLAXGIELC-UHFFFAOYSA-N 406.507 4.839 30 1 HJEF C[C@@H]1CCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C(=O)C1 587884724 RLYCNKGBUFILMW-OAHLLOKOSA-N 414.332 4.859 30 1 HJEF O=C(/C=C/c1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccncc1 1857632845 MTJSLPQAMPVQGP-BJMVGYQFSA-N 422.893 4.823 30 1 HJEF C=C(C)[C@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(CC=C(C)C)c1O 14780848 FIZBURLMLRCZTA-LJQANCHMSA-N 422.477 4.565 30 1 HJEF biogenic,in-vitro C[C@H](OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)C 68576045 UAEUEGWJLABTNU-XNCJUZBTSA-N 414.211 4.999 30 1 HJEF biogenic N#Cc1nc(Cl)cc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c12 586958181 DVMPGFYGGBOEKC-MUUNZHRXSA-N 406.898 4.521 30 1 HJEF N#Cc1nc(Cl)cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12 587081567 QLEHDZUJOVGQKJ-UHFFFAOYSA-N 406.236 4.513 30 1 HJEF CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2c1 587191438 PAWBLOOERGSSBQ-NSHDSACASA-N 414.259 4.514 30 1 HJEF COc1ccc([C@]2(CCC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587734612 RVHIIELFLKLAEO-RBZFPXEDSA-N 403.295 4.678 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(CN3CCNCC3)s2)c1 587921199 XAHHJPNQBNHNSZ-UHFFFAOYSA-N 422.981 4.882 30 1 HJEF CCCCCCC[C@@H](C(=O)O)[C@H](O)c1cccc2nc3c(C(=O)OC)cccc3nc12 2356326652 XYORNYZVPHCJQE-VGOFRKELSA-N 424.497 4.664 30 1 HJEF C=C1[C@H]2C[C@@H]3C[C@H](OC(C)=O)C(C)=C(C(=O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 15117364 GGJGMLIEAIZUTA-IFJLSWTISA-N 402.531 4.548 30 1 HJEF biogenic CCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](=O)(O)OC 15529505 YBCDZAGHRGXDRX-OAHLLOKOSA-N 408.394 4.855 30 1 HJEF in-vitro CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 19727537 AUYWLUDNTCFJEI-MFUGWBBISA-N 417.527 4.543 30 1 HJEF C/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@@](O)(CC(C)C)NC1=O 138907578 DNVVVGHIEYBFCF-MIXRSTDOSA-N 413.602 4.947 30 1 HJEF Fc1cnc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586910440 POMOMMSCRXXUCA-INIZCTEOSA-N 424.314 4.509 30 1 HJEF CCCCCCCCOc1cc2nc(CC(=O)N(C)C)[nH]c2cc1Br 587196992 GANYGCMQLMFORR-UHFFFAOYSA-N 410.356 4.695 30 1 HJEF CCCc1c(O)ccc2c1O[C@](/C(=N/N)c1ccccc1)(c1ccccc1)CC2=O 587473511 WLUHZISEYDHIQC-XFDBEXRWSA-N 400.478 4.568 30 1 HJEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587544760 NTURVDQIVKVICN-NFBKMPQASA-N 406.821 4.761 30 1 HJEF CC(C)(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884069 FATQDSOIZNRYOL-UHFFFAOYSA-N 402.321 4.933 30 1 HJEF Cc1nc(Cl)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886842 QYRGCQJBHQJLMG-UHFFFAOYSA-N 418.711 4.609 30 1 HJEF Cc1c(F)ccc2c1[C@](c1ccc(C#N)cc1)(c1c(N)sc3c1CCC3)NCC2 962140992 AIFVXJYEHSENAT-XMMPIXPASA-N 403.526 4.576 30 1 HJEF COc1cc(C(=O)/C=C/c2cccc(-c3ccc(C)c(O)c3)n2)cc(OC)c1OC 1857534739 OPIJDGQBVNUZPZ-ZHACJKMWSA-N 405.450 4.685 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@@H]1CCC(C)=CC(=O)O 2356574251 SJUKMJXVKWLHQV-VSQYNUGQSA-N 420.546 4.984 30 1 HJEF Cc1ccc(/N=C/c2nc(-c3cccc(OC(F)(F)F)c3)oc2O)c(C(=O)O)c1 12421504 APGHJUROXBTIIB-NUGSKGIGSA-N 406.316 4.703 30 1 HJEF C=CCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 28871615 IRYICMUWJNKPSW-UHFFFAOYSA-N 417.509 4.684 30 1 HJEF C=C1/C(=C\C=C\[C@@H]2CCC[C@@H]([C@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29243450 MKSMPEOACDRCMI-CVZYUBAFSA-N 400.603 4.784 30 1 HJEF C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OCC)O[C@@H](c3cccc(Cl)c3Cl)[C@H]12 49792408 SPKSQNCOMNSJRJ-GRWNEJOPSA-N 411.325 4.886 30 1 HJEF O=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO 72113364 VUJJQKQOQDBDEW-VAWYXSNFSA-N 417.534 4.747 30 1 HJEF N#Cc1cc(Br)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2c1 587231365 AFSWEKNTXOFSCT-UHFFFAOYSA-N 407.271 4.747 30 1 HJEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OCC)c1O 587599207 WJIPYDDOWXQSHI-BWKNWUBXSA-N 418.445 4.928 30 1 HJEF C=CCc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCCCC 963037989 ZCULNHTWGVHGCT-DFBJGRDBSA-N 420.553 4.745 30 1 HJEF CS(=O)(=O)OC(COc1cccc2ccccc12)COc1cccc2ccccc12 2178320276 VKOOSDPMLOZLDQ-UHFFFAOYSA-N 422.502 4.796 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H](OC(C)=O)C(=CCO)COC(C)=O 2356589417 XKSHVSAIYAQZDQ-QNBQWMASSA-N 406.563 4.589 30 1 HJEF COc1ccc(/C=N\NS(=O)(=O)c2cc(C)c3cc(C(C)C)ccc(C)c2-3)cc1 72124446 ZKEMYULHAMNWJO-OYKKKHCWSA-N 410.539 4.853 30 1 HJEF Cc1ccc(/N=C/c2nc(-c3ccc(C(F)(F)F)c(F)c3)oc2O)c(C(=O)O)c1 13588222 HZWFVRXTMGFFHR-KTZMUZOWSA-N 408.307 4.962 30 1 HJEF C[C@H](COC(=O)c1ccc2ccccc2c1)CC1=C(O)C(=O)c2ccccc2C1=O 28392867 KVZOZJFUNFAHCZ-HNNXBMFYSA-N 400.430 4.914 30 1 HJEF C=C(C)c1cnc(C(=O)[C@@H]2CCCN2C(=O)CCc2ccc(-c3ccccc3)cc2)[nH]1 64539453 JUIMHHAPATYLIO-QHCPKHFHSA-N 413.521 4.916 30 1 HJEF C=CCN1C(=O)c2ccccc2Sc2ccc(/C(O)=N/Cc3cccnc3)cc21 82170175 LXKYZPQGOQHIEW-UHFFFAOYSA-N 401.491 4.884 30 1 HJEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]2C[C@H]1OC(C)=O 238767284 IFSVDRCNVACXNB-FDTBGVKSSA-N 406.563 4.826 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(OC(F)F)c(F)c1 587892330 QEVIGPCZHVIMJU-UHFFFAOYSA-N 420.189 4.583 30 1 HJEF CC(C)=CCC[C@](C)(O)[C@@H]1Cc2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3)c2O1 1772572430 YABPVCRURYVEHZ-OBBUQACTSA-N 408.494 4.795 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H](C3)[C@@]12CO2 2356468644 KTPSVDHGTNWZOZ-DRRZIRCISA-N 416.558 4.741 30 1 HJEF C[C@@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 13974209 HHGRMHMXKPQNGF-ZCZQXKTASA-N 400.603 4.762 30 1 HJEF CCCCN1CCC(NCCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1 28463149 CBZMONOUBWVONC-VWLOTQADSA-N 415.622 4.755 30 1 HJEF CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CCc2ccccc2)=C1O 59774599 MEQYBBPXPMXGBJ-RUZDIDTESA-N 410.510 4.839 30 1 HJEF biogenic COc1cc(OC)c2c(c1)O/C(=C\c1ccc(OCc3ccccc3)c(OC)c1)C2=O 103177797 NBBAGECLEQZMAE-FMCGGJTJSA-N 418.445 4.908 30 1 HJEF Cc1ccc(-n2cnnc2SCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1Cl 586966031 BNRIGQGUAFFLGI-UHFFFAOYSA-N 415.309 4.923 30 1 HJEF N#Cc1nnn([C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c1-c1ccccc1 653719056 FEJRCQNQIYMCGG-LJQANCHMSA-N 409.280 4.610 30 1 HJEF C=CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1 1772627972 VSUOHASWAYXLQQ-PXDATVDWSA-N 417.553 4.566 30 1 HJEF CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4C[C@H](F)C(=O)[C@@]4(C)CC[C@H]32)C1 61946755 FWJOCDUPPRAEDZ-ITPUKHSMSA-N 404.522 4.603 30 3 HJEF Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 34808318 NFXMTAGQLHHBHH-UHFFFAOYSA-N 415.440 4.946 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO 43781191 SQYJRUFNBSYSAI-AZUAARDMSA-N 400.556 4.533 30 1 HJEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccn1 96176573 TXDMZFPXCHBVIY-FQEVSTJZSA-N 404.491 4.935 30 1 HJEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O 100994058 RPCZXHGKTBPWFO-FUITXQDGSA-N 410.598 4.946 30 1 HJEF CC(C)=CC(=O)/C=C(/C)CCC[C@@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C 101689374 OFAXVXGIEWFHQV-RODQJHSISA-N 414.498 4.500 30 1 HJEF N#Cc1ccc(-n2cc(COc3ccc(C(F)(F)F)cc3)nn2)cc1C(F)(F)F 473111570 ADTABOFDVGLRSR-UHFFFAOYSA-N 412.293 4.756 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccoc3COc3ccc(C=O)cc3)nc2c1 586900840 NQESHUBCJIDCFP-UHFFFAOYSA-N 422.238 4.849 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(CCC=O)c2F)N1 587727735 PLCRTNWAOKQULJ-MPBGBICISA-N 408.286 4.657 30 1 HJEF Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587877841 JIKVBUKYVRJQED-UHFFFAOYSA-N 411.672 4.574 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccccc1-n1[nH]c(-c2ccccc2)cc1=O 587903287 YZELXGDBJILVAS-UHFFFAOYSA-N 400.865 4.894 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc2c(I)cccc2c1 587917322 HDLXVMHLOUQXFK-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF Cc1cccnc1NC(=O)C[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189113 CAWDBZZZTWVPSJ-OZXSUGGESA-N 410.521 4.757 30 1 HJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12C=COc1cc(C(=O)O)ccc12 963198762 WPXZHGRWKJVIJA-JYFHCDHNSA-N 408.457 4.657 30 1 HJEF COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCC#N)CC4)cc3n2)cc1Cl 1857585841 QUMNLFLHNAQNCC-UHFFFAOYSA-N 422.916 4.675 30 1 HJEF Cc1ccc(-c2cn3ccccc3[n+]2CC(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-] 1882364 UUCOXAMWIVGQHD-UHFFFAOYSA-N 406.849 4.647 30 1 HJEF N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4207524 JFQZLLUSEDXVSJ-UNMCSNQZSA-N 403.869 4.615 30 1 HJEF O/N=C(\NCc1cc(F)cc(F)c1)c1cccnc1Oc1ccc2c(c1)CCCC2 72185542 QNVMMHACSMQFNW-UHFFFAOYSA-N 409.436 4.957 30 1 HJEF CC(C)(C)c1ccc(Cn2cc(C(=O)C3=C(O)C(=O)OC3)c3cc(F)ccc32)cc1 169312675 DFXMXZYPCGQQLA-UHFFFAOYSA-N 407.441 4.678 30 1 HJEF C=C1CCC[C@@H]2[C@@](C)(Cc3cc(C=O)cc(O)c3OS(=O)(=O)O)[C@H](C)CC[C@@]12C 238773372 HEFPFRHSKUYNLS-QTLGSODGSA-N 422.543 4.728 30 1 HJEF C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099310 YOEHKCLJTHBHSN-FUHWJXTLSA-N 411.457 4.644 30 1 HJEF COc1ccc(NN=C(C(C)=O)c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587103938 LBHPMTPLNXSHNG-UHFFFAOYSA-N 421.456 4.860 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1Br 587896396 MJNXZRCGGGFXNR-UHFFFAOYSA-N 417.155 4.836 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc2c(O)cc(C(=O)O)nc2c(C)c1Cl 587909559 ZCHGUMILPREONT-UHFFFAOYSA-N 402.233 4.662 30 1 HJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)OC)CCC[C@]21C 2356529971 YBZFNTOZFZILEJ-FFNHNOQQSA-N 420.590 4.979 30 1 HJEF CCc1oc([C@H](C)[C@H](O)[C@H](C)C2=C(C)C(=O)[C@H](C)[C@@H]([C@H](C)CC)O2)c(C)c(=O)c1C 2356828029 IROKAOGBCSMTHR-RJPHTZTESA-N 418.574 4.844 30 1 HJEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@]1(O)C3 66100735 QHSRYLJFKVVACY-BMUFBPOZSA-N 422.565 4.993 30 1 HJEF CC(C)CCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 100936145 OPHKTHRHRHCFLN-XTEKCIGYSA-N 400.559 4.916 30 1 HJEF CN(C)CCN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 102055603 VABUOWYCOMPPCG-SMIHKQSGSA-N 411.977 4.990 30 1 HJEF CO[C@H](c1cc(C)no1)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 103168594 RCLSEJJLEHEOKZ-QHCPKHFHSA-N 414.421 4.965 30 1 HJEF C#CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587345760 GNMITSGGNDCDMV-UKILVPOCSA-N 402.421 4.818 30 1 HJEF C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587735656 WMZBQLHDAKMKHA-MTJIALIYSA-N 403.295 4.677 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccccc2C#N)N1 587752016 BJFZGNYKABETRK-ASSNKEHSSA-N 410.290 4.874 30 1 HJEF COc1cccc2cc3c(nc12)[C@@](c1ccccc1)(c1ccc(CC#N)s1)NCC3 963057797 OMZDGYYKXKBPDC-RUZDIDTESA-N 411.530 4.809 30 1 HJEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356564002 QJSWSNAZIVGTFZ-SPSFWMDKSA-N 414.885 4.610 30 1 HJEF CO[C@@H]1CCC2=C(C[C@@H]3C([C@H](C)CCC[C@H](C)COC(C)=O)=CC[C@@]3(C)O2)C1=O 2356790615 FTWIBCFQLNKHTC-ZPOXVZJSSA-N 404.547 4.749 30 1 HJEF CSc1ccc(-c2ncccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 14972357 DGVFVGNXSMNOJP-FUHWJXTLSA-N 401.482 4.629 30 1 HJEF CC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1 40412968 GEIVDSPUYNJTLV-UHFFFAOYSA-N 417.513 4.811 30 1 HJEF C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ccc(NC(=O)c2cccs2)cc1 45192229 WONPUAZTADZTNQ-SFHVURJKSA-N 416.550 4.583 30 1 HJEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O 101348333 RPCZXHGKTBPWFO-RWYYYTCTSA-N 410.598 4.946 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ccccc3c1)/C(C)=C\CC[C@@]1(C)O[C@H]21 222150362 HMCHNUCEOHLLKU-VCQNWEJXSA-N 418.489 4.751 30 1 HJEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Cl)nc(C#N)c3[nH]1)[C@H]1CC=C[C@H]21 587271545 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LMYRSDBUUPLVKP-QZTJIDSGSA-N 405.546 4.878 30 1 HJEF COc1cc(/C=C2\C(=O)c3cc(C)ccc3O[C@@H]2c2ccc(O)c(OC)c2)ccc1O 103216472 MENZNGDHGRKDDK-ZGWRVGINSA-N 418.445 4.823 30 1 HJEF CC(C)c1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473194428 DMBFIYWXUXAVIK-UHFFFAOYSA-N 411.458 4.809 30 1 HJEF CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1ccc(O)c(C(F)(F)F)c1 1857644412 DHSGNFVETZGWRU-KRWDZBQOSA-N 423.431 4.578 30 1 HJEF CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27208640 DUBHNQVGESAENE-KVANZILMSA-N 420.638 4.529 30 1 HJEF CC(=O)c1cnc2ccc(-c3cnc(C#N)nc3)cc2c1Nc1ccc(CN(C)C)cc1 114038152 SPZATMCNJMAAPG-UHFFFAOYSA-N 422.492 4.571 30 1 HJEF C/C=C(/C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238787942 XEBNYZYYHZZSJR-CQPCYERKSA-N 414.885 4.610 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2c1 586961667 XLNCZRPFXQJMPC-XMMPIXPASA-N 422.735 4.591 30 1 HJEF Cn1nc(-c2nc3c(C#N)cccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130702 ORPYEPBBUMECFN-UHFFFAOYSA-N 416.391 4.652 30 1 HJEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnnc(O)c2[nH]1 587964776 HXHYMNUIIKKNBU-SENRPHBSSA-N 410.562 4.995 30 1 HJEF O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(F)nc1C(F)(F)F 36178864 UNFFMUXRKGUXDB-UHFFFAOYSA-N 421.194 4.924 30 1 HJEF CCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 43470032 WXGOGYVKAXEWII-DHIUTWEWSA-N 402.487 4.931 30 1 HJEF C=CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800729 HPUPQNYTXAKNIR-MPBGBICISA-N 406.295 4.785 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(Br)c2c(c3c1CCC3=O)CCO2 587911378 QWGKCVRILUZNOB-UHFFFAOYSA-N 417.686 4.575 30 1 HJEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCC[C@@H]4c3ccc(F)cc3C)cc12 1857589208 FOPPSCNSHAZUGU-QGZVFWFLSA-N 401.445 4.680 30 1 HJEF CC=C(C)[C@]1(OC)C[C@@H]2C3=COC(C=C[C@H](C)[C@@H](C)O)=CC3=C(Cl)C(=O)[C@@]2(C)O1 2356553805 MNARQGUPBCVGOV-UGIPITAYSA-N 420.933 4.537 30 1 HJEF CO/N=C(/COc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1ccc(OC)cc1 40951436 ZDDOZZKPCJJELX-RWEWTDSWSA-N 415.445 4.898 30 1 HJEF S=c1[nH]nc(CCNc2nc3ccccc3s2)n1/N=C/c1ccccc1Cl 53295122 HAUYZHLTCMZXLJ-SRZZPIQSSA-N 414.947 4.741 30 1 HJEF COc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O 169342818 APPWKMITVMBLGJ-JOCHJYFZSA-N 403.482 4.747 30 1 HJEF CCCc1c(O)ccc2c1O[C@H](C(C)(C)C1=CC(=O)c3ccccc3C1=O)CC2=O 587479510 IKEONJLXNBKZAN-QFIPXVFZSA-N 404.462 4.710 30 1 HJEF N#CCOc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549642 SEDHGDKWVKGXMC-SIKLNZKXSA-N 407.809 4.651 30 1 HJEF O=CCCC[C@@]1(Cc2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567427 ALJROVVXRNTHPY-DHLKQENFSA-N 420.436 4.844 30 1 HJEF C=CCc1c(O)ccc2c1[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611307 SAXQQHPUKQBEEX-RDGATRHJSA-N 400.430 4.630 30 1 HJEF COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4c(C(=O)O)cccc4c3C#N)c2C)cc1 587638155 MJBJHCAYBMXCQC-UHFFFAOYSA-N 413.433 4.599 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)SCc2ccccc2)N1 587842725 FRELKMAJWUVEBA-SMNXXWJPSA-N 408.336 4.664 30 1 HJEF COC(=O)/C=C\c1c(C#Cc2cc(Cl)ccc2OC)cccc1OC(F)(F)F 587915230 SZGAMJDEUKULNQ-LUAWRHEFSA-N 410.775 4.833 30 1 HJEF Cc1ccc(-c2cc(C(F)(F)F)n3nc(/C(O)=N/c4nccs4)cc3n2)cc1 34858311 HKZSEQJVIGOJDG-UHFFFAOYSA-N 403.389 4.816 30 1 HJEF CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)P(=O)(O)O 49888662 CFHXNPDUGOCYSN-HXUWFJFHSA-N 407.532 4.860 30 1 HJEF CC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@H]1CC3=O 2356475701 MRUYIXAKXOAVNW-PAVJJCPMSA-N 412.570 4.888 30 1 HJEF Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1 263591483 TXXZCDVOLGIYSQ-UHFFFAOYSA-N 404.338 4.869 30 3 HJEF C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2 14583938 KWVWOXJGHDYSDZ-CZZAQMAHSA-N 423.601 4.828 30 1 HJEF C[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1C#N 34230882 GHNOKMNORHRHRM-YADARESESA-N 402.538 4.761 30 1 HJEF CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1 40879762 GRYNLFCOZHYEPP-UHFFFAOYSA-N 412.921 4.630 30 1 HJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CC(C)(C)C)[C@]13C(=O)O 100934841 ZLWXXNXRVLPVAB-YKIOEQCRSA-N 410.554 4.530 30 1 HJEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 104032984 NTACVVUYTHTTDD-HWCXCKHPSA-N 400.544 4.822 30 1 HJEF COc1cc(O)c(C(=O)/C=C\c2ccccc2)c2c1[C@@H]1[C@@H](C(C)C)CC[C@](C)(O)[C@@H]1O2 238787797 QNFHIVKGSJTPDD-KTMYTRBHSA-N 422.521 4.959 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(C#N)(c3ccncc3)CC2)N1 587779555 TXIYUASVTIHQMV-OZJRSANCSA-N 414.322 4.748 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc3cccnc3s2)N1 587859056 VFUCUGNTNJWGSY-JEOXALJRSA-N 416.319 4.889 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cc(Cl)ccc12 587888060 HGBUGFKJBFGSBJ-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c2ccccc12 587888298 KKVAIGIDGXBQNS-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCCCN1C[C@H](C)O[C@@H](C)C1 1772627927 RTOXDVTXDWFPKT-YUQLHGKLSA-N 423.553 4.778 30 1 HJEF C=C1CC=C2[C@H](CC[C@]2(C)O)C(C)=CC[C@@H]2[C@H]([C@H](C)C(=O)O)CC[C@@]2(C)C[C@H]1O 2356324156 HCAOJXUQKAQJMU-JHTXQOTDSA-N 402.575 4.874 30 1 HJEF C=C[C@](C)(CCC=C(C)CC[C@@]1(C)C(C)=CCC[C@@H]1C)S(=O)(=O)CCNC(=N)N 2356593139 YAONXQHLTXQNBF-WWNPGLIZSA-N 423.667 4.718 30 1 HJEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)NCc1ccccc1O 53294529 BCSHMOMANFRYTE-QFIPXVFZSA-N 406.611 4.660 30 1 HJEF Cc1ccc(Oc2ccc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)cn2)c(C)c1 72102949 NMNJLXASZURFKY-PNHLSOANSA-N 420.488 4.588 30 1 HJEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(O)cc1 95591337 MCRPACIEKAUREC-SANMLTNESA-O 409.465 4.748 30 1 HJEF C=C1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 525915248 PKEPHVQAGVWWSL-TWFFQOBYSA-N 416.558 4.739 30 1 HJEF biogenic N#Cc1cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2cc1C(F)(F)F 587077706 YJRMHPVZRIFNIO-UHFFFAOYSA-N 417.778 4.942 30 1 HJEF N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558623 XRBDYZDZOGSZNK-IPJJNNNSSA-N 409.800 4.764 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)cc(OC)c1OCC(F)(F)F 587912135 BLIGRUXJVQNPJW-UHFFFAOYSA-N 409.791 4.764 30 1 HJEF N#Cc1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21 653916004 QGXFBKLVCZDQRD-KRWDZBQOSA-N 421.859 4.876 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(Cc3ccccc3)n2)cc1 1857550018 MHJKZWKWGBUIAG-UHFFFAOYSA-N 420.557 4.815 30 1 HJEF CC=C(C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(C=C[C@H](C)CC)OC=C3[C@H]12 2356584487 GFTHCZMPYKVNIC-FGQPUOJBSA-N 416.901 4.546 30 1 HJEF CCO/N=C(\C)[C@H](Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702628 PPFAWXJDMFHVLA-AUEUWSLNSA-N 422.481 4.885 30 1 HJEF N#CC1(c2ccncc2)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587588305 SJZCBKPFQMOZCC-ANYOXOOPSA-N 412.445 4.523 30 1 HJEF CC1(C)C(=O)[C@H]2O[C@@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356442125 OWQKEXRIKMHBLZ-YGYRLLISSA-N 410.554 4.879 30 1 HJEF CCOc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1 40846699 LZESAUFJWYJSRR-PEVYNUSTSA-N 424.504 4.862 30 1 HJEF CCOc1ccc(Nc2c(C)c(NCC[C@@H]3CCCCN3)c(C#N)c3ccnn23)cc1 45318344 JYRWHSVEAVXISX-SFHVURJKSA-N 418.545 4.601 30 1 HJEF C#CCSc1nnc([C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)o1 103184930 OGGSBDZYPVYMLG-LLVKDONJSA-N 405.838 4.915 30 1 HJEF Cc1cccc(CSc2nc(-c3cccc(C(F)(F)F)c3)c(C#N)c(=O)[nH]2)c1 103223474 FAASFVDLKBNTKJ-UHFFFAOYSA-N 401.413 4.928 30 1 HJEF Cc1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2 218639470 PONZWESKVGBNCJ-HXUWFJFHSA-N 411.383 4.773 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H](CC[C@H]32)[C@@]2(CO2)C4)[C@]1(C)C=O 238761336 VBIBAWCFCGDPLN-IGRXPLMISA-N 400.559 4.855 30 1 HJEF biogenic CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 255197606 BAMHPKTZTBFUOH-GACNDJIHSA-N 408.538 4.847 30 1 HJEF CC(C)c1ccc(COc2cccc(-c3cc([S@](C)=O)c(C#N)c(O)n3)c2)cc1 299871761 ZETCXKVUHXHOLJ-LJAQVGFWSA-N 406.507 4.766 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sccc1Br 587896993 SGDVYOGIRONLMG-UHFFFAOYSA-N 403.128 4.528 30 1 HJEF O=C(/C=C/c1ccccc1C(F)(F)F)c1cccc(OCCCN2CCOCC2)c1 1857614152 VPTKFZNXQCZZOQ-MDZDMXLPSA-N 419.443 4.703 30 1 HJEF C=C[C@H]1C[N+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 1318719 ZWXVYWVIUDLPJE-FIGPNCGPSA-N 415.557 4.888 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CC#CC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 35901823 RJSKEAKSUVWPIC-LMQQRSCXSA-N 422.609 4.992 30 1 HJEF CC(C)c1ccc(N/C(=N\O)c2cccnc2Oc2ccc(-n3cncn3)cc2)cc1 72185783 OUHUQMXKTPERIC-UHFFFAOYSA-N 414.469 4.826 30 1 HJEF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)C4(C#N)CC4)cc3)C2)cc1 96172983 YFAOTTFPLNJVIH-GOSISDBHSA-N 404.510 4.719 30 1 HJEF C=CC/C=C/C/C=C/CCCCCCC[C@@H](C(=O)OC)C(=O)/C(=C\C(=O)OC)OC 100776032 DSALQCDYXNDYHC-LMJCUTHHSA-N 420.546 4.857 30 1 HJEF endogenous,in-man CC[C@H](O)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C 2356340795 YJHNBKRPBHRSPP-UJYQCVIDSA-N 408.579 4.738 30 1 HJEF CC(C)(O)CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1 238749906 LZIRAFNIDHXYGN-HJKZNEBBSA-N 424.493 4.805 30 1 HJEF CCN[C@@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884558 MVMDSOVJPDVHMV-NRFANRHFSA-N 403.353 4.764 30 1 HJEF C[C@@]1(c2cc(F)cc(C(F)(F)F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962718791 WNDOSYHOSUBNTA-WBVHZDCISA-N 405.313 4.754 30 1 HJEF CC[C@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1=O 13523444 YIHOJJQZGPJKGV-RUZDIDTESA-N 414.509 4.543 30 1 HJEF CC1(C)CN(Cc2ccccc2F)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119861 SVKKMYXNPUJKLG-GOSISDBHSA-N 406.379 4.532 30 1 HJEF C=CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 299846919 KOPYHFHJDOWZIA-DPZYRRDFSA-N 414.586 4.551 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C#N)cc2)(C(F)(F)F)N1 587708904 FWUWBIHEKMWFFF-BMLIUANNSA-N 413.212 4.800 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(C)CCC#N)cc2)N1 587740894 LKFGHDSOBLDECD-ZUOKHONESA-N 402.311 4.562 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccnc2ccc(I)cc12 587917528 LTNZLQOFEVJZEP-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1 587919543 QDSPCHOXKSOSRD-UHFFFAOYSA-N 421.905 4.940 30 1 HJEF O=C(NO)c1ccc(CN=c2cc3c([nH]c4ccccc43)c(-c3ccccc3)[nH]2)cc1 1857654082 ANQYWXYZGCTWCC-UHFFFAOYSA-N 408.461 4.536 30 1 HJEF C=CCC[C@](C)(C=C)c1ccc2c3c(c[nH]c13)C[C@@H](COC)NC(=O)[C@@H](C(C)C)N2C 2356871406 YALMHTJLWDGANA-LNXUECGXSA-N 423.601 4.726 30 1 HJEF CC(C)/N=C(/N)c1ccc2c(c1)sc1c(=O)[nH]c3ccc(Br)cc3c12 28474503 JWLXYBILCWOGSF-UHFFFAOYSA-N 414.328 4.772 30 1 HJEF CO/N=C(/COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1ccc(OC)cc1 40834526 XJSIWMNINPPMHK-ROMGYVFFSA-N 415.445 4.898 30 1 HJEF CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1 64549502 PRZIDMDDAUPZAJ-GHTZIAJQSA-N 417.505 4.713 30 1 HJEF CC/N=C1\S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1CC 73417820 KQXFPFFZHDCVOQ-NGIYOEEDSA-N 403.498 4.744 30 1 HJEF C=C1CC/C=C(/C)CC[C@@H]2C([C@H](C[C@H]3OC3(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12 238788418 HYWGXXPXYSEUFQ-VLGZMUEHSA-N 418.530 4.598 30 1 HJEF CCCCCCCC(=O)NCCCc1nc2c(Cl)c(Br)cnc2[nH]1 587227855 AUJSKOXTOZDIBT-UHFFFAOYSA-N 415.763 4.783 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1 587906056 QFPUFJGDACEHGV-UHFFFAOYSA-N 419.864 4.628 30 1 HJEF CCO/N=C(\C)[C@@H](Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702626 PPFAWXJDMFHVLA-QZLJHNFXSA-N 422.481 4.885 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O1 29400604 PUYSRPOTFNSFGW-KFFCGGSRSA-N 420.546 4.513 30 1 HJEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1F 62224709 GRGPWCHYVPGUEY-JOCHJYFZSA-N 403.388 4.890 30 1 HJEF Cc1nc(Sc2nccn2-c2cc(Cl)ccc2Cl)c(C(=O)O)cc1C#N 64393104 BRMVJABFUHGWKX-UHFFFAOYSA-N 405.266 4.604 30 1 HJEF C=CC(NC(=O)Nc1cc(C(F)(F)F)ccc1OC)(C(F)(F)F)C(F)(F)F 68574942 ZYKXRAANKWWJLD-UHFFFAOYSA-N 410.236 4.885 30 1 HJEF biogenic C=CCN(CC=C)c1nc(NCc2ccc(F)cc2)nc(Oc2ccc(OC)cc2)n1 82066297 QGGUSDYHYFSGBT-UHFFFAOYSA-N 421.476 4.602 30 1 HJEF N#CC[C@]1(c2cc3cccnc3s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616583 FFEFDBMQXFUZSM-AUSIDOKSSA-N 414.442 4.773 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)Oc2ccc(C#N)cc2)N1 587735658 WMZBQLHDAKMKHA-VFGMZZLHSA-N 403.295 4.677 30 1 HJEF Cn1cccc1CN1CCc2sccc2[C@@H]1[C@@H](C=O)c1nc2ccccc2s1 962397756 LVAUKOJMSVSZFQ-DYESRHJHSA-N 407.564 4.778 30 1 HJEF CCOc1ccc(C(=O)C(C)=C(C)C(=O)c2ccc(OCC)c(OC)c2)cc1OC 2356459467 MYIIDDDFXZDLKF-UHFFFAOYSA-N 412.482 4.903 30 1 HJEF C[n+]1c(C#CCOc2ccc(Cl)cc2)cccc1C#CCOc1ccc(Cl)cc1 95580876 GNMYWKHLMGDVKX-UHFFFAOYSA-N 423.319 4.679 30 1 HJEF CC(C)CCO/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 101499550 BMRMEDQFOWASGA-CWNRSMATSA-N 415.574 4.960 30 1 HJEF COC1CCC2(CC1)Cc1ccc(-c3cc(C)cc(C#N)c3)cc1[C@@]21N=C(C)C(N)=N1 169708711 ZBNKTPSOILJWQX-BOPKNSRXSA-N 412.537 4.650 30 1 HJEF N#Cc1cc(Br)c2nc(C(=O)c3c(Cl)ccc(F)c3Cl)[nH]c2c1 587132873 JSYRTIMFEYKJTA-UHFFFAOYSA-N 413.033 4.874 30 1 HJEF Cc1ccc([C@]2([C@@H](F)C#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587331234 PZCJEFMHTIMFHI-WPFOTENUSA-N 405.400 4.956 30 1 HJEF N#CC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339186 FJVRAFOZLKKZDG-FYYLOGMGSA-N 418.380 4.608 30 1 HJEF Cc1ccc2c([C@@]3(CC#N)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1 587589674 PKRSDABLCYCUFW-RCZVLFRGSA-N 410.429 4.953 30 1 HJEF CCn1cc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 653895779 PASRWCQOGLHLCQ-XNTDXEJSSA-N 409.482 4.982 30 1 HJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356381271 GKUUGJSKENHZEX-MYSJAJEPSA-N 406.563 4.892 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356680593 NFWZXVSKNLGGCD-VVSWJMCASA-N 416.558 4.650 30 1 HJEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccccc1F 95896086 HPGIGDRIUQVHGA-YTFSRNRJSA-N 405.473 4.667 30 1 HJEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1 205096540 RGXQTRUQYBCUAT-UHFFFAOYSA-N 413.506 4.974 30 1 HJEF C=CCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=Nc1ccccc1 299807452 HVXSSVQRAQAGEP-SCWWSTLWSA-N 415.312 4.945 30 1 HJEF CC(C)(C)NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894397 HUDXUYJZJXEJGM-UHFFFAOYSA-N 421.343 4.731 30 1 HJEF CCCCC#CC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27564280 XUDSJTDBLAVGPZ-ILZIZDJYSA-N 410.554 4.674 30 1 HJEF CC1=C(C)C(=O)C([C@@H](c2cccnc2)c2cccc(/C=C(\C)C(=O)O)c2)=C(C)C1=O 38159534 HUIYNYIXQMBNPO-YDYPUGOESA-N 401.462 4.506 30 1 HJEF O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574341 KYDRGYVYYAWNLU-UHFFFAOYSA-N 418.599 4.860 30 1 HJEF biogenic N#C[C@H](c1ccnc(NCCn2ccc3ccccc32)n1)c1nc2ccccc2s1 169718879 GEHROKYTNICWJR-QGZVFWFLSA-N 410.506 4.809 30 1 HJEF N#CC[C@@]1(c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330289 BHCPROCOWGVJPM-GGAORHGYSA-N 418.380 4.608 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@@H](O)c1ccccc1 587880270 VFYSCYRVSHPFDX-DEOSSOPVSA-N 424.327 4.786 30 1 HJEF C/C(=N\N=c1/scc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)c1ccccn1 1772633937 OTOQXLCSARFRLY-OTDCCMHMSA-N 415.478 4.834 30 1 HJEF CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 1772648629 HRQQLHHDEKFZPC-KLCVKJMQSA-N 422.477 4.858 30 1 HJEF CCn1c2ccccc2c2cc(/C=N\OCCO/N=C/c3ccc(O)c(O)c3)ccc21 27102872 OOOXOSSUALIGRD-WFOJNGAISA-N 417.465 4.627 30 1 HJEF N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2 29063315 SYSUVQKHSMDCHY-UHFFFAOYSA-N 412.449 4.540 30 1 HJEF COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1 40407567 VVYFOYULCYLMAM-HXUWFJFHSA-N 404.510 4.719 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C 253635255 SLDFOQSQCMALNO-BCYJLYGKSA-N 403.611 4.596 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587711154 WBXBDRRGXSLQJP-FWOIEVBISA-N 412.118 4.996 30 1 HJEF CCCC[S@](=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897294 VZJXJFQRIMDLBO-MHZLTWQESA-N 422.377 4.612 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2oc(C(=O)O)cc2c1 587911672 MBSAIEWFMMVBJO-UHFFFAOYSA-N 405.631 4.955 30 1 HJEF C=CC(C)(C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587954353 QFCNQTOLGJZEKF-UHFFFAOYSA-N 409.433 4.846 30 1 HJEF COc1ccc2c(c1)C/C(=C/c1ccc(N3CCN(c4ccccc4)CC3)cc1)C2=O 1772600563 XOBCZCNTJMMHEJ-XLNRJJMWSA-N 410.517 4.844 30 1 HJEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3)c(-c3ccccc3)n2)cc1 1772650517 JWJLWSATYSZPOJ-AFUMVMLFSA-N 400.413 4.823 30 1 HJEF C=CCc1cc(/C=C/C(=O)c2ccc(OCCCCC(=O)O)cc2)c(OC)cc1O 1857534131 SJMDYTABNLEMJR-JLHYYAGUSA-N 410.466 4.659 30 1 HJEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356558825 NCHZAFAGBAEJJJ-JOCHJYFZSA-N 408.494 4.906 30 1 HJEF CC1(C)CC(=O)C(/C=N/c2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)=C(O)C1 13879143 DBXQBKTYNRJBED-DWGHPKEWSA-N 409.486 4.889 30 1 HJEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccco2)cc1 103201717 INJUJBDSFRKJNL-IGNIHAMZSA-N 418.445 4.915 30 1 HJEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099309 YOEHKCLJTHBHSN-AEFFLSMTSA-N 411.457 4.644 30 1 HJEF C=CCc1cccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12 587155436 YPJPIFNXXSBJFF-UHFFFAOYSA-N 407.470 4.898 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(N2CCN(C3CCCC3)CC2)c1C#N 587900085 LRDUMQGKYKELLU-UHFFFAOYSA-N 419.956 4.685 30 1 HJEF COc1cccc2cc3c(nc12)[C@@]1(NCC3)/C(=C/c2ccco2)C(=O)c2ccccc21 963031076 HCOCQMZLEVFZJV-OLCSVKTNSA-N 408.457 4.506 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCN1Cc3ccccc3N[C@@H]12 963195350 OPJVAMZGAOQCIR-PVHODMMVSA-N 406.533 4.662 30 1 HJEF C[C@@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)c1ccccc1CCc1ccccc1 61926996 NDCKXXOPDFFABQ-MHZLTWQESA-N 423.516 4.587 30 3 HJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#C[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O 38791625 RPCZXHGKTBPWFO-YVFOVQSUSA-N 410.598 4.946 30 1 HJEF C#CCOc1cccc(Cl)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587694195 OYMGGBFGZKBVEK-WLRWDXFRSA-N 408.698 4.877 30 1 HJEF C=CC(C)=CC[C@@]1(C)[C@@H]2CC(=O)C=C(COC(C)=O)[C@@]2(COC(C)=O)CC[C@H]1C 2356571405 QHDZTMQWNIFZKY-GMWXCSQMSA-N 402.531 4.573 30 1 HJEF CC1=CC[C@@H](O)CC(=O)C=CC=CC=CC=CC=C[C@H](C)CNC(=O)C=CC=CC=C1 2356796309 NCLKPTJQVKBQEN-AZGAKELHSA-N 419.565 4.858 30 1 HJEF CCCc1cc(-n2cccn2)ccc1C(=O)ONC(=N)c1ccc(C(F)(F)F)cc1 5178063 CUTZRLFARODOPU-UHFFFAOYSA-N 416.403 4.531 30 1 HJEF Cc1cccc(N/C(=N/c2ccc(-c3c(C)sc4ncnc(N)c34)cc2)NC#N)c1 13673591 AZFNWVJTDAVJCD-UHFFFAOYSA-N 413.510 4.728 30 1 HJEF COC(=O)c1c(Nc2ccc(F)cc2)sc(/C(=N/O)c2ccc(OC)cc2)c1C 28713204 PFFQXIOBLXZGSB-HKOYGPOVSA-N 414.458 4.961 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@H]23)C[C@@H](O)C[C@@H]1O 29244018 JKFZMIQMKFWJAY-ZEZVMSOBSA-N 410.598 4.848 30 1 HJEF C=CCc1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586959462 KYFMOIXBDMFGEZ-COPCDDAFSA-N 421.566 4.986 30 1 HJEF C=CCN(C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)OCc1ccccc1 587508546 WFMUTUMODURUAF-HXUWFJFHSA-N 405.494 4.724 30 1 HJEF N#CC[C@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553898 BTAHBLSVHSIEHR-SIKLNZKXSA-N 409.800 4.955 30 1 HJEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1O 587594467 ODJMIGLQXOBYCB-YKSBVNFPSA-N 404.418 4.538 30 1 HJEF C=CCc1c(O)ccc2c1[C@]1(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587835455 WTXQACDTONNXST-QKVFXAPYSA-N 402.307 4.746 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@@H]3O[C@]3(C)[C@@]21C 2356610942 CSSGXDLJYUSHNP-LAWRSDGGSA-N 416.558 4.748 30 1 HJEF Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C\c1ccc(Cl)c(Cl)c1 15987713 VMWVYUDRQDYCBN-FBHDLOMBSA-N 415.309 4.813 30 1 HJEF CCCCCCCCOc1c(OCC)cc(Cc2cnc(N)nc2N)cc1OCC 49917838 GVYKHMPPZCALOR-UHFFFAOYSA-N 416.566 4.769 30 1 HJEF CC(C)(C)C(=O)Nc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnc1C#N 587514314 WKJWPFAMZPEPCZ-OAQYLSRUSA-N 403.482 4.523 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2Cc2ccccc2C#N)N1 587759190 ZLVINYBDBHZFIH-FPTDNZKUSA-N 424.317 4.933 30 1 HJEF CC(=O)SCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897825 WYTYSUIDWWDUCK-UHFFFAOYSA-N 412.363 4.545 30 1 HJEF O=C(O)c1ccnc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1 96272578 SZXGYEVKIZWOAL-QQXSKIMKSA-N 415.478 4.604 30 1 HJEF CCCN(Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12)[C@@H](C)CC 136855247 BIZZMSZYHRJMCB-DXRVJIQQSA-N 406.530 4.530 30 1 HJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)CC(=O)c5ccc(O)c(CCC)c5O4)[C@@H]3C[C@H]12 587482367 DSPFPPGVOFQZII-OVFSWPSHSA-N 424.537 4.993 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C#N)cc2)(C(F)(F)F)N1 587711229 WQYRIBOAPZJFSH-QGHHPUGFSA-N 413.212 4.800 30 1 HJEF COc1cccc2cc3c(nc12)[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)NCC3 963056217 LKEQKGYPEUTPLF-ZDUSSCGKSA-N 414.296 4.601 30 1 HJEF C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@H]23)C[C@@H](O)C[C@H]1O 2356331495 JKFZMIQMKFWJAY-YENLWOSISA-N 410.598 4.848 30 1 HJEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CCc1c(O)c2c(C)cccc2oc1=O 2356454031 WIZFKDIIVAZHGC-HXUWFJFHSA-N 410.510 4.919 30 1 HJEF CC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@H](OC(=O)c3ccccc3)C(C)(C)[C@H]1C=C2 2356461819 VOWILMQVGCLYKV-SFTDATJTSA-N 402.490 4.785 30 1 HJEF CCc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N1CC[C@H](N(C)C)C1 53297370 OITDARKAPPDAKQ-IBGZPJMESA-N 409.537 4.729 30 1 HJEF O/N=C(\NCc1c(F)cccc1F)c1ccc(Oc2cccc3c2CCCC3)nc1 72102969 RXBWVXSJIICIET-UHFFFAOYSA-N 409.436 4.957 30 1 HJEF C=C1CC/C=C(/C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(OC)OC 139460845 KHKOVGVTSNVTGM-QULNDSKGSA-N 406.563 4.731 30 1 HJEF C=C1[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 525915249 PKEPHVQAGVWWSL-YDWANSEOSA-N 416.558 4.739 30 1 HJEF biogenic CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 33985668 QJSWSNAZIVGTFZ-NPQXMUAYSA-N 414.885 4.610 30 1 HJEF in-vitro O=C(c1cccc(C(F)(F)F)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1 96273040 OUZVGUUGYNPMTH-UHFFFAOYSA-N 412.436 4.760 30 1 HJEF COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(O)cc1)[C@@H](c1ccc(O)cc1)O2 103217563 INBKPFSRTZHKSP-XFWAWQDHSA-N 404.418 4.515 30 1 HJEF C#CCC1(c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)CCCCC1 586879009 NVYFWTAZCGSKPV-UHFFFAOYSA-N 423.538 4.598 30 1 HJEF N#Cc1cccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 586999632 DCRXIIYJAOPZMH-UHFFFAOYSA-N 404.271 4.871 30 1 HJEF COC(=O)c1cc2[nH]c(-c3ccc(F)cc3C#N)nc2c(F)c1Nc1ccccc1 587157398 KPAKDNICGZFUKL-UHFFFAOYSA-N 404.376 4.910 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2c1SCC2 1857570664 RTQXYBPIXJGCJX-UHFFFAOYSA-N 417.469 4.582 30 1 HJEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 140337046 CYHUVDXNYPUGML-JEAXJQIYSA-N 408.494 4.906 30 1 HJEF CC(C)CCOC[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 169323395 FWHHUDSACJNQID-DBNLPEIZSA-N 402.575 4.974 30 1 HJEF COC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 221180648 JLYVIUGYPFMZGE-BUHFOSPRSA-N 422.444 4.606 30 1 HJEF N#Cc1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587008841 YZZJPEAUGCRVBW-UHFFFAOYSA-N 421.254 4.633 30 1 HJEF O=S(=O)(c1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1)C(F)(F)F 587098828 XISKZQMEMBNOJW-UHFFFAOYSA-N 412.286 4.681 30 1 HJEF C=CCn1c(C)cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587575218 DQVMFSQLVAZKAH-WIOPSUGQSA-N 414.461 4.767 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]13C 2356498275 PJSXAGXTPPOOJZ-JHZVCWIPSA-N 416.558 4.650 30 1 HJEF C=CCO/N=C/C(=O)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28380047 YZNHLSYXFLHVJW-WGOQTCKBSA-N 402.926 4.555 30 1 HJEF Cc1cc(C(=O)O)c(Sc2nccn2-c2ccc(Cl)cc2Cl)nc1C#N 40762490 XZYGGPVIBKYHIF-UHFFFAOYSA-N 405.266 4.604 30 1 HJEF Cc1ccc(C/N=C/C2=C(O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 103537208 FLNFRKGUTQKGQY-OEAKJJBVSA-N 424.547 4.904 30 1 HJEF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cs1 587013764 AVTJZFFPIHWQAN-UHFFFAOYSA-N 423.420 4.602 30 1 HJEF C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@H](c1ccccc1)n1ccc2ccccc21 1857604421 BRMJLKQAUVWQHY-UNMCSNQZSA-N 403.478 4.529 30 1 HJEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@H]2C1 2356456646 MFDYZZOJAFLPGU-QNIAMRLHSA-N 410.510 4.821 30 1 HJEF CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@@H]1C=COC(=O)C=C(C)C 2356574587 FUJYXGPHSQJMJL-FBLLAGFSSA-N 416.558 4.865 30 1 HJEF Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C 13587315 LCWYLQXJSUUMEZ-UHFFFAOYSA-N 401.510 4.517 30 1 HJEF C=CCN1C[C@@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C 22033852 WGIDFDFAOQVAHY-VRUMLPLGSA-N 419.613 4.839 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 38797590 JVKGUKYXQMTNOK-DXSQJRSRSA-N 406.563 4.730 30 1 HJEF biogenic,in-vitro NC(=S)N/N=C(/CCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40834794 JFGRHCAKWZRTBW-YSMPRRRNSA-N 419.394 4.894 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cccc(Br)c1 103521133 ASMHHIZJSWPFIV-GOSISDBHSA-N 402.288 4.987 30 1 HJEF COC(=O)[C@H]1[C@@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 195104986 KAHCPUIEHXGFFU-KTYTZBESSA-N 412.533 4.902 30 1 HJEF CC1(C)C(=O)C(O)=C[C@]2(C)C1=CC(=O)[C@@]1(C)C3=CC[C@@](O)(c4ccoc4)[C@]3(C)CC[C@H]21 255271554 UJMKAKNNEZRXMV-JDFFJWHXSA-N 422.521 4.786 30 1 HJEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](OC(C)=O)C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](OC(C)=O)[C@H]12 2356648749 ORLUWURAOAYJDC-WXDXSDFVSA-N 404.547 4.746 30 1 HJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CCC2=C(C)C(=O)CC[C@H]21 2356861165 UGGPIHAYEOZYAJ-WVFSIPRWSA-N 423.605 4.731 30 1 HJEF N#Cc1cccc(NC(=O)O[C@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2[C@H]3Cc2ccccc2)c1 263590763 ORYFGSRHLWWVLP-DLCDSXJVSA-N 415.537 4.981 30 3 HJEF CCCCCCCCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OS1(=O)=O 34800369 ITEMTESLSKSITM-LSSXRZCCSA-N 418.596 4.616 30 1 HJEF N#Cc1cc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)ccc1F 45289427 KGZRNSVTFYEXQS-UHFFFAOYSA-N 421.545 4.824 30 1 HJEF C#CCOc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587457789 NIZWXRHCGUDXMT-FQEVSTJZSA-N 415.283 4.826 30 1 HJEF Nc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880626 UYEGTEANWYYFIL-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF CCCc1sc(C(C)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896413 MWAHIOFHXBILGP-UHFFFAOYSA-N 408.350 4.920 30 1 HJEF CC(C)N1C(=O)[C@@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2ccccc21 963194883 UOMKKWBGFFQQKD-AHKZPQOWSA-N 407.517 4.808 30 1 HJEF COC(=O)CCC(=O)OC[C@@]12CC[C@H]3[C@](CC[C@H]4C(C)(C)CCC[C@]43C)(C1)[C@H]1O[C@H]12 2356389065 FTUIOVKKLXDJFM-UCRSVTPASA-N 418.574 4.663 30 1 HJEF C=C(C)c1cc2c(OC)c3c(O)c(-c4ccc5c(c4)OCO5)c(=O)oc3c(OC)c2o1 14766509 DHHUFQCTMOFVTD-UHFFFAOYSA-N 422.389 4.691 30 1 HJEF biogenic Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1C2=C(CC(C)(C)CC2=O)OC(=N)[C@@H]1C#N 169689414 WMLSJMWNYLNEBV-KDOFPFPSSA-N 408.889 4.708 30 1 HJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1Cl 587893250 OVJIRSILMZWBLP-UHFFFAOYSA-N 400.664 4.505 30 1 HJEF CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1 1857582197 XEXZXZPRLOTDOT-KEBDBYFISA-N 405.911 4.529 30 1 HJEF N#CCNC(=O)[C@@H]1CC(F)(F)CC[C@@H]1c1cnccc1-c1ccc(SCF)cc1 28897932 GJOBCXRHMCXBRY-ZWKOTPCHSA-N 419.472 4.926 30 1 HJEF CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)CP(=O)(O)O 43628292 JZCHSRMEVWUADE-SFHVURJKSA-N 405.516 4.719 30 1 HJEF CC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45336689 JRMYTEMFHGPYNN-SFHVURJKSA-N 421.850 4.858 30 1 HJEF CC[C@@H](C)Nc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82159569 XZEGRPCVUXJPHO-GOSISDBHSA-N 407.562 4.980 30 1 HJEF CCCCCCCCCCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590029 MHJOYNGEDDXLLU-SFTDATJTSA-O 416.623 4.879 30 1 HJEF endogenous,in-man CO[C@H]1CC[C@H]2[C@H]3C=C(/C=C/[C@H]4C(C)=CC(=O)[C@H]5C(C)(C)CCC[C@@]54C)[C@H](O3)[C@@H]2O1 169340578 HXJHHFPCOVFABP-CPDHVUSCSA-N 412.570 4.996 30 1 HJEF CC(C)(C)OC(=O)NCc1nc2cccc3c2c(c1CCC=O)-c1ccccc1C3=O 587104906 WVEQSNKQSOGCRP-UHFFFAOYSA-N 416.477 4.602 30 1 HJEF CC1=NN(c2ccc(Br)cc2)C(=O)[C@]12C=CC(=O)C=C2c1ccc(C)cc1 1857592254 GEIVBFUWTDCPDW-JOCHJYFZSA-N 421.294 4.689 30 1 HJEF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1C#N 13832847 OXPVMMYCWJTHHX-UHFFFAOYSA-N 409.497 4.607 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccccc2C#N)N1 587752023 BJFZGNYKABETRK-YEJXKQKISA-N 410.290 4.874 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc3ccccc3n2)N1 587780065 YCBSMECQECYQOB-RKFVTTHHSA-N 413.290 4.694 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cn3cccc(C(=O)O)c3n2)cc1 587906338 AUWCKIXWJUXGGS-UHFFFAOYSA-N 402.837 4.761 30 1 HJEF C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)O[C@@H]3O)O[C@H]2O)CCC[C@H]1C 2356708925 IFOBOXQQSZZOFG-SBQWPUNZSA-N 416.558 4.711 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCC(C)(C)O)C[C@@H](O)C[C@@H]1O 29546280 BLWGJQZULCEFMA-ZPURXJTESA-N 418.618 4.551 30 1 HJEF Cc1ccc2cccc(Oc3cc(/C(=N/O)NCc4c(F)cccc4F)ccn3)c2n1 72100916 GUZXMEGNSAZFED-UHFFFAOYSA-N 420.419 4.934 30 1 HJEF N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cn1 84709690 RMYQNCBLCRIHMW-UHFFFAOYSA-N 416.395 4.647 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@@H]3[C@H](CC[C@]4(C)[C@@H]3[C@@H]3C[C@H]3[C@@]43CCC(=O)O3)[C@]21C 253849482 CGPKOYUBRIADCE-CKHZQOIVSA-N 412.595 4.647 30 1 HJEF CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21 299865514 UCZWHTSRFTVJRI-QHCPKHFHSA-N 415.541 4.627 30 1 HJEF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cs1 587018830 BBIOXPLWPRUGRG-UHFFFAOYSA-N 423.420 4.848 30 1 HJEF Nc1cc(Cl)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878268 VATFCAMIZIYHSI-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF N#Cc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)CC2)c2c(F)cccc2C[C@H]2CCCN21 963090277 IWLYRGORIKFOHE-PMBACZPGSA-N 418.512 4.852 30 1 HJEF COc1ccc2cc(-c3ccc([C@]4(OCCCS)CN(C)CCO4)cc3)ccc2c1 1857565024 LYEJPZUABJKJJS-VWLOTQADSA-N 423.578 4.967 30 1 HJEF COc1ccc(-c2oc3c(c2C#CC2(O)CCCCC2)[C@@H](OC(C)=O)CCC3)cc1 95571455 JPLNLZOPGMEOIZ-NRFANRHFSA-N 408.494 4.942 30 3 HJEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 10450288 QFHVLTIGPXUXEE-JTQLQIEISA-N 416.692 4.575 30 1 HJEF C[C@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F 14968531 SUBOLNIDKQTFIM-ZETCQYMHSA-N 406.248 4.866 30 1 HJEF C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)C/C=C/C(C)(C)O 40834520 QJCKCZSARZRFFO-OILXWVNISA-N 408.494 4.906 30 1 HJEF C/C(=N/NC(=S)NNC(=S)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 43920180 WYASGEAUOQTQNL-UUYOSTAYSA-N 421.035 4.577 30 1 HJEF COc1ccc(Br)cc1[C@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 82055673 UAZYGDJKTWMCTB-SFHVURJKSA-N 402.288 4.999 30 1 HJEF Cc1c(C)c2ccc(OCCCCCN(C)Cc3cccc(C#N)c3)cc2oc1=O 473131271 NQFIKDPBHJQJKM-UHFFFAOYSA-N 404.510 4.963 30 1 HJEF N#CC[C@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553890 BTAHBLSVHSIEHR-DENIHFKCSA-N 409.800 4.955 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(F)(F)F)cc1 587893344 ZZOWGTSHNOGIQQ-UHFFFAOYSA-N 400.227 4.809 30 1 HJEF CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)NCCc3cccc(-c4ccccc4)c32)c1C 962670102 QANJZSMOQRYHHV-SANMLTNESA-N 413.521 4.778 30 1 HJEF COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCC=C(C)C 1857602971 JICBPIZUNNAECM-VQHVLOKHSA-N 412.482 4.962 30 1 HJEF O/N=C(\N[C@H]1CCN(Cc2ccccc2)C1)c1cccnc1Oc1ccccc1Cl 72101617 BPHLGXIVLFPDQO-SFHVURJKSA-N 422.916 4.527 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)cc1[N+](=O)[O-] 587901256 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1 HJEF C#CCOc1ccc2nc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1 1911579708 KTJVFGFFGBYFSS-UHFFFAOYSA-N 412.470 4.792 30 1 HJEF Cc1c(/C=C/C(=O)c2cc(CN3CCNCC3)ccc2O)cccc1-c1ccccc1 1911582568 IAZUVKKECCKABM-ACCUITESSA-N 412.533 4.669 30 1 HJEF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@@H]1O[C@@H]13 2356496990 VIVYKRVHKWPIER-ZSNODCERSA-N 418.574 4.663 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] 103911695 NUZUCHIBILZQSY-PXBDSCLDSA-N 418.449 4.970 30 1 HJEF Cc1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 220440856 KCQVGNCLQSHQIN-UHFFFAOYSA-N 417.849 4.647 30 1 HJEF CC(C)(C)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587089264 NSYFIUQGXMFUEI-UHFFFAOYSA-N 418.284 4.943 30 1 HJEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356396279 GKKYSIXTPHRNIV-SXNDVHNNSA-N 404.591 4.964 30 1 HJEF C=C(C)c1nc(-c2nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)cs1 14588159 MIUFOGFASQSNPX-ZVJWTWILSA-N 420.556 4.667 30 1 HJEF COc1ccc(C2=C(NC(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1 40901305 SUUYCZCWKYGIPI-UHFFFAOYSA-N 417.848 4.569 30 1 HJEF CCCCCCCCNC(=S)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 43640868 PYECREGEUSDPJP-UHFFFAOYSA-N 405.391 4.998 30 1 HJEF COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2 84714242 LZPFKEYHRMTWRF-JWGURIENSA-N 420.553 4.948 30 1 HJEF N#CC[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328720 CBMBKHJUJAFDOS-JTHBVZDNSA-N 409.363 4.978 30 1 HJEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587575884 GSXOFYXCJNSHDQ-DHLKQENFSA-N 410.429 4.963 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OCc1ccccn1 587900653 SHJPPSZAELAKNM-UHFFFAOYSA-N 407.853 4.544 30 1 HJEF CC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 2356317281 CTHNQUQSBBJQFV-DTPUCHFDSA-N 421.375 4.666 30 1 HJEF CC=C(C)C(=O)OC[C@]1(C)[C@@H](OC(=O)C(C)=CC)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356564969 KEPKGJWATDOQML-ZHUKKINNSA-N 414.542 4.571 30 1 HJEF O=C1C=C(Oc2ccc(Br)cc2Br)C(=O)c2ccccc21 29041191 VADDKYKHKKVOOX-UHFFFAOYSA-N 408.045 4.554 30 1 HJEF C=CCN(CC=C)c1nc(NCc2cccc(F)c2)nc(Oc2ccc(OC)cc2)n1 82067102 CLDCKLGWODAYNZ-UHFFFAOYSA-N 421.476 4.602 30 1 HJEF COc1cc2c(cc1OCCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2 84714238 CGHRJPHPMNKBOD-QNGOZBTKSA-N 406.526 4.558 30 1 HJEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2CC[C@H](OC(=O)/C(C)=C/C)[C@H](C)[C@]21C 238751641 PLUVNRYSRSASIH-JADVLZJKSA-N 414.498 4.875 30 1 HJEF N#Cc1ncc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)s1 587022784 YLNVOPLXTFQVAM-UHFFFAOYSA-N 413.384 4.829 30 1 HJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513734 UJYGJLKPISARAW-QHCPKHFHSA-N 413.433 4.842 30 1 HJEF C[C@H](C#N)C[C@@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569625 IOULWTPPDWTVTN-WIRXAFICSA-N 403.409 4.938 30 1 HJEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587876813 OLUHOOJBZNNHFB-UHFFFAOYSA-N 407.300 4.923 30 1 HJEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc12 963238248 ZVGKONPHTWBZQV-UZTOHYMASA-N 417.402 4.832 30 1 HJEF O=c1c2ccccc2oc2cc(OC[C@H]3CO3)cc(OCCc3cccc(Cl)c3)c12 1772576282 DUUJCMCTRNQLRV-SFHVURJKSA-N 422.864 4.999 30 1 HJEF O=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1Cc1ccco1 1772592389 PAVMHBLYNZNKPH-SASMBBMYSA-N 404.447 4.813 30 1 HJEF CCC(=O)O[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@H]12 2356317897 YXMVVUNPKPIUQA-XGZDMEEKSA-N 416.558 4.772 30 1 HJEF C#CCCOC(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 28536022 WNBOCPPZOTXHHM-MIQMEJSGSA-N 408.494 4.847 30 1 HJEF CCN(CC)CCSc1nc(N)c(C#N)c(-c2cc(Cl)cc(Cl)c2)c1C#N 35087236 FNSQIGYWZQPUST-UHFFFAOYSA-N 420.369 4.815 30 1 HJEF CCCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95590843 VGESHPDHGRCZSX-NDEPHWFRSA-N 406.544 4.856 30 1 HJEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2C2CCCCC2)cc(Cl)c1O 96914308 XJVLWFNPDDLMEI-UHFFFAOYSA-N 415.925 4.888 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 104070570 NMXYTDJWLHWXQQ-PBEQFFAXSA-N 405.878 4.672 30 1 HJEF C=CCOC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 261100613 GGYFUJKXUNXMMA-WBANQOEISA-N 423.509 4.645 30 1 HJEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1ccccc1)CC2=O 587474989 JJDMTVRVIWLZTQ-QFIPXVFZSA-N 401.466 4.828 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cn(C)c3ccccc23)N1 587756747 LVJWMARODPHQNQ-ZSEKCTLFSA-N 412.306 4.771 30 1 HJEF C[C@H]1CCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C(=O)C1 587884723 RLYCNKGBUFILMW-HNNXBMFYSA-N 414.332 4.859 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc(O)[nH]c2cc1Cl 587886885 TZPIJLMNGVBHGG-UHFFFAOYSA-N 407.684 4.544 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(F)ccc2n1 587896660 WCYNJOIFZPWICR-UHFFFAOYSA-N 401.268 4.700 30 1 HJEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1 653801219 ACZNHAVSSIJYSL-BHGWPJFGSA-N 410.840 4.583 30 1 HJEF N#C[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1 1772633674 PKHSKJFGAUOKTM-CTYIDZIISA-N 401.392 4.789 30 1 HJEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@H]1c1ccccc1 40937199 XBHXSAHQEWDVMH-AZUAARDMSA-N 414.299 4.681 30 1 HJEF CC1=C2N(C)C[C@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]34)[C@@]2(C)CCC1=O 253633536 GZMHUKMSMHOGAI-LSBIGKTQSA-N 400.607 4.548 30 1 HJEF N#Cc1cccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587119379 CHNNYOJIZLYGRY-UHFFFAOYSA-N 404.355 4.830 30 1 HJEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C#N)cc1C(F)(F)F 587867580 AACPMPUFBGXJOU-UHFFFAOYSA-N 412.293 4.852 30 1 HJEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)OC(=O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H]1C 2356613509 OFAXVXGIEWFHQV-WONHAXNMSA-N 414.498 4.500 30 1 HJEF CCCCNc1ncc(C(=O)N2C[C@@H](CC)CC[C@@H]2C)c(-c2ccc(C#N)cc2)n1 82154690 LMYRSDBUUPLVKP-ROUUACIJSA-N 405.546 4.878 30 1 HJEF COC(=O)ON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)CC(C)(C)C)C1(C)C 103181923 OKRZZNJADAOETK-UHFFFAOYSA-N 417.502 4.621 30 1 HJEF O=C1CCCC2=C1[C@@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)c1n[nH]cc1N2 299855671 BFDRBYBDPMFTDL-LJQANCHMSA-N 403.467 4.595 30 1 HJEF CCCc1[nH]nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886582 MFWPPAHDCRITSB-UHFFFAOYSA-N 400.309 4.533 30 1 HJEF CC(C)(C)c1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nccc2o1 587889512 MGOANADMIHYPNJ-UHFFFAOYSA-N 416.308 4.538 30 1 HJEF Cc1cccc(-c2[nH]c(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1 28656350 NDUMZOLPMLYHLT-UHFFFAOYSA-N 409.449 4.660 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 71317135 BAMHPKTZTBFUOH-WWBRISJOSA-N 408.538 4.847 30 1 HJEF biogenic,in-vitro CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)C[C@@H](C)c1ccccc1 82065104 JQAYLENJRYDEEE-PTUXOGIPSA-N 421.541 4.530 30 1 HJEF N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccccc3Cl)cc2)CCCCCCC1 82065636 VYZPIOVIZSLAOY-UHFFFAOYSA-N 423.944 4.860 30 1 HJEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]21C 238741393 HFNVHZJPKIAXND-PWQIVAAASA-N 400.515 4.791 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321 299813315 OQMUOVSEPOBWMK-BZFUJFGMSA-N 422.521 4.893 30 1 HJEF Fc1c(Br)ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12 587120371 GIYPLKLTKFLUMY-UHFFFAOYSA-N 417.082 4.892 30 1 HJEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)C(C)(C)C 587206517 WJMANGCWCJQUQF-AWEZNQCLSA-N 421.339 4.679 30 1 HJEF C#CCOc1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541034 DAVWBFAMYLCGGD-REWPJTCUSA-N 406.821 4.761 30 1 HJEF CC(C)N1C(=O)[C@@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2ccccc21 963194889 UOMKKWBGFFQQKD-XNMGPUDCSA-N 407.517 4.808 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@]2(C)CCC(C)=CC[C@@H](O)C1=CC(=O)OC1 2356643615 YPTKOYKREVMBEA-YBYRSOCQSA-N 402.575 4.717 30 1 HJEF COc1ccc(N2C(=O)c3c(C)c(OC)cc(O)c3[C@@H]2c2ccc(CC#N)s2)cc1 28950912 MUXKKVJVGJGMOM-QFIPXVFZSA-N 420.490 4.595 30 1 HJEF Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN([C@@H](C#N)C(C)C)CC5)(C4)C2)C3)cc1 101120104 KICDUKWOXUHVEO-YPFOTFSUSA-N 419.613 4.525 30 1 HJEF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587092655 AAKITCKPGYABRJ-YFKPBYRVSA-N 407.236 4.730 30 1 HJEF C=CCOc1c(Cl)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587424325 YZGMONSWEAQFBG-QVKFZJNVSA-N 400.858 4.801 30 1 HJEF CC(C)c1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878798 UXGYYZCVXLQTJF-UHFFFAOYSA-N 404.293 4.525 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1 587918679 DUOQMSJWQFVYFD-UHFFFAOYSA-N 411.866 4.760 30 1 HJEF O=C(/C=C/c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl 1857553970 MMWGRMZGSPLWFN-BVTYICJLSA-N 400.265 4.851 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C(C)C)CC[C@H]2[C@H](OC(=O)C(C)=CC)C1=O 2356460355 RCRXCWHJSLXPPV-VBCOCIBGSA-N 416.558 4.960 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C1(C)C 2356735886 LLFIZPJJHZLODM-SEIRJHJZSA-N 414.542 4.880 30 1 HJEF CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)NCC(=O)O)cc1 43617504 ZDPOSRJIZYJBOC-UHFFFAOYSA-N 418.578 4.818 30 1 HJEF CCCCCCCC(=O)O[C@H](COC(=O)Cc1ccccc1)COC(=O)C(C)(C)C 73370886 DYLCVHSPZIKFNE-HXUWFJFHSA-N 420.546 4.634 30 1 HJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OC)c1 103871106 JDALJZRBYAHIOF-FIPQWBAWSA-N 405.450 4.676 30 1 HJEF CC(C)n1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884210 FPMXFOKIPHEDOB-UHFFFAOYSA-N 400.309 4.634 30 1 HJEF C=CCCCC[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963147774 ZNMSHLUJUVHBKS-VWLOTQADSA-N 408.542 4.946 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COCc1ccc(C(F)(F)F)cc1)=CCC[C@@]1(C)O[C@H]21 1857756678 RMKZOZWMCGVOGY-ITTUMRLJSA-N 422.443 4.978 30 1 HJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1Cl 40934536 PPIFDAFFKBJQBY-UHFFFAOYSA-N 422.264 4.858 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C#N)cc2)(C(F)(F)F)N1 587708905 FWUWBIHEKMWFFF-BTDLBPIBSA-N 413.212 4.800 30 1 HJEF [N-]=[N+]=Nc1ccc2oc(=O)c(Cc3c(O)c4cc(N=[N+]=[N-])ccc4oc3=O)c(O)c2c1 169716490 ZQCRZCHXMUEPRA-UHFFFAOYSA-N 418.325 4.785 30 1 HJEF COc1cccc(CNc2sc3c(c2C#N)CCN(C(=O)c2ccc(F)cc2)C3)c1 299864943 SGFWEBFPYCWAOB-UHFFFAOYSA-N 421.497 4.578 30 1 HJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)C=CC(=O)[C@H]13 473084890 UOJAWWVICMBLAC-WQVVCKPFSA-N 424.581 4.925 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc2c1 587007839 SUDCEKXBQUXFPI-UHFFFAOYSA-N 417.064 4.503 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCCC#N)c2)N1 587732087 KSOZYRHKVLGBSB-RNODOKPDSA-N 403.295 4.894 30 1 HJEF CC(=O)Nc1cc(Cl)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878104 NODGQNCMHVEOJE-UHFFFAOYSA-N 423.727 4.624 30 1 HJEF CCCCc1[nH]nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886599 MWIBXTCKWGNLPC-UHFFFAOYSA-N 414.336 4.923 30 1 HJEF Cn1c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc2ncnc(Cl)c21 963192305 JBACWCUVLBWBOZ-YADHBBJMSA-N 413.912 4.834 30 1 HJEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2cccc(Cl)c2)c1Cl 1857775067 VSZATRHREINVBP-LSHDLFTRSA-N 422.316 4.674 30 1 HJEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356769495 GPHIDEIQYPAQLK-SIKLNZKXSA-N 424.493 4.716 30 1 HJEF Cc1cc(C2=NNC(=O)C[C@@H]2C)ccc1NC1=C(Cc2ccccc2)C(=O)CCC1 13587303 YFHMWXLBBIGFQY-KRWDZBQOSA-N 401.510 4.517 30 1 HJEF Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN([C@@H](C#N)C(C)C)CC5)(C4)C2)C3)cc1 28896364 KICDUKWOXUHVEO-OREZUBIRSA-N 419.613 4.525 30 1 HJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)C[C@@H](C)c1ccccc1 82065103 JQAYLENJRYDEEE-OIBXWCBGSA-N 421.541 4.530 30 1 HJEF Cc1c(COc2ccc(C#N)cc2)oc2cccc(OCCNCc3cccnc3)c12 103290378 UKSBNOOMWVYFOQ-UHFFFAOYSA-N 413.477 4.756 30 1 HJEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1 587538881 GZUDYTJUPQIHTR-NQIIRXRSSA-N 422.234 4.729 30 1 HJEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587878390 ASHSQVCVSUHKAO-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OCCCN1C[C@@H](C)O[C@H](C)C1 1772627925 RTOXDVTXDWFPKT-MVOBVGGBSA-N 423.553 4.778 30 1 HJEF CSc1ccc(-c2cnccc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 28897953 AJRNJDJUBJKIPH-SJLPKXTDSA-N 401.482 4.629 30 1 HJEF C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1 35901446 LLAHJUDHJREWBP-UHFFFAOYSA-N 408.505 4.763 30 1 HJEF C=C1CCC[C@@H]2[C@@](C)(C/C(OC(C)=O)=C(\CCO)COC(C)=O)[C@@H](C)CC[C@@]12C 38148108 MSKHTCCALCTAJR-GVPAFIHCSA-N 406.563 4.938 30 1 HJEF COc1ccc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2CCC(C)C)cc1 45324896 AFYHMWRYDGIKLO-UHFFFAOYSA-N 423.498 4.931 30 1 HJEF N#CCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O 66111573 NMGIKENHTPKPGH-UHFFFAOYSA-N 401.249 4.501 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5[nH]c6ccccc6c5C4)[C@H]3C[C@@H]12 82051366 QAPYSNAQHVNAOI-AWOKJUHRSA-N 404.554 4.840 30 1 HJEF O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1 103223798 AWKQRZIJDOHYHU-YDZHTSKRSA-N 404.813 4.507 30 1 HJEF C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43CO)N2C1 255280436 XHILMTNXYVVWBM-RNAGSPTASA-N 411.630 4.836 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ncc(C(=O)O)c2C(F)F)cc1 587914789 NXPIYUABVASNQD-UHFFFAOYSA-N 402.784 4.570 30 1 HJEF N#Cc1ccc(CN2CC[C@@H](Oc3ccc(NC(=O)c4ccco4)cc3Cl)C2)cc1 45195941 KAUJCAHWBVKVIM-LJQANCHMSA-N 421.884 4.710 30 1 HJEF CC(C)(C)NC(=O)[C@H]1c2cc(C#N)ccc2C(=O)N1Cc1ccccc1-c1ccccc1 141431443 CKPSFHSLLIJEQN-XMMPIXPASA-N 423.516 4.837 30 1 HJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253694395 BJELSCHUTSHMDO-QLEBVIRHSA-N 414.567 4.628 30 1 HJEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(C)=O 299829903 VTESHQJOXOWDKV-RMKNXTFCSA-N 407.466 4.743 30 1 HJEF CCOC(=O)[C@H]1CCCC[C@H]1N(C)CCON=C(c1ccccc1)c1ccccc1 299860349 GNELMSCYJGMSAX-XZOQPEGZSA-N 408.542 4.509 30 1 HJEF C=CCc1c(O)ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1O 587823254 SXYMRSCXXGAJIT-GIPWTMENSA-N 406.295 4.526 30 1 HJEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)N2C[C@H](C)C[C@@H]3O[C@]312 2356698900 UGAJCJIZYPKGTJ-BXTNEZKVSA-N 407.598 4.976 30 1 HJEF C=C(C)[C@H](O)Cc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2 14692096 KWRHIVVLDZCPHZ-LJQANCHMSA-N 420.461 4.535 30 1 HJEF biogenic C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)O[C@@H](CO)COC(C)=O 238783098 GDLNVLRBWGTNDA-GYWSXAEWSA-N 420.590 4.979 30 1 HJEF COc1cc(Cl)cc(C=O)c1OCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587065781 ZBPINCZCRVZDJT-UHFFFAOYSA-N 409.751 4.507 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccc(Cl)cc1)O2 587380078 PZCHBFOHXSVVKV-HXUWFJFHSA-N 406.873 4.714 30 1 HJEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C(F)(F)C(F)(F)C(F)(F)F 587549749 RJYSRKJZMVCOEM-BXUZGUMPSA-N 410.241 4.555 30 1 HJEF CC[C@H](C)C(=O)C(C)=CC(C)=CC=CC=C[C@]1(C)[C@H](C)C(=O)O[C@@H]1[C@@H](C)C(=O)O 2356852612 QRNBVOYUUUAEPL-YXGZBUMASA-N 402.531 4.895 30 1 HJEF COc1cc(/C(=N\C(=O)OC(C)(C)C)c2ccc3c(ccn3C)c2)cc(OC)c1OC 40410455 BPOYLVMEMKVAQC-DAFNUICNSA-N 424.497 4.977 30 1 HJEF Cc1ccc(N2C=C(c3ccccc3)[C@@H]3C(N/N=C/c4ccccc4)=NC=N[C@@H]32)cc1 98083191 IGGCBZRPNJLIAD-HQVXRRDNSA-N 405.505 4.863 30 1 HJEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)OCCOC(C)C 104105587 XSHMHBRPAQDBPA-ZEZKVYLTSA-N 413.514 4.805 30 1 HJEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(C2CC2)c1 473194505 PRLVZEHLDZZDFN-UHFFFAOYSA-N 409.442 4.563 30 1 HJEF N#Cc1cc(Br)c2[nH]c([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587080026 MOZOIBOLEOTRRU-CQSZACIVSA-N 414.694 4.574 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(/C=C/c3cccc(I)c3)nc2c1 587185152 YCXONNYGJHNIMU-SNAWJCMRSA-N 405.626 4.863 30 1 HJEF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587198886 UXCMJXHZMGVXFS-UHFFFAOYSA-N 401.857 4.614 30 1 HJEF C[C@H](C#N)C[C@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569623 IOULWTPPDWTVTN-OQHVVPOVSA-N 403.409 4.938 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)ccc2OCC#N)N1 587697908 PNASZCGXGAUQNR-MGNBDDOMSA-N 409.686 4.768 30 1 HJEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12 653873529 USAUQGNECLMABF-ZVSYKFGMSA-N 405.445 4.698 30 1 HJEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)c(Cl)c1)c1cc2c(s1)CCCC2 26818151 IKKUNLRMMWKWCT-UHFFFAOYSA-N 405.328 4.649 30 1 HJEF CC1(C)C[C@H](NC(=S)Nc2cccc(C#N)c2)c2cc(Br)ccc2O1 45356173 YWRHTJZCWMLTRN-INIZCTEOSA-N 416.344 4.910 30 1 HJEF O=Cc1c(Cl)[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886198 GITQPLNTUMQSPV-UHFFFAOYSA-N 419.695 4.651 30 1 HJEF CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1C#Cc1cc(Cl)ccc1OC 587911316 DJRVGYDGRZRMKY-UHFFFAOYSA-N 415.276 4.764 30 1 HJEF COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1Oc1nnnn1-c1ccccc1 1857568935 SVTMDGAPOFXPSY-GXDHUFHOSA-N 412.449 4.668 30 1 HJEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@@H](OC(=O)C(C)=CC)[C@H]1O 2356778556 XVSNGASHOQELJV-MQLBRDEHSA-N 404.591 4.795 30 1 HJEF CCCCCCCCCCCC[C@@H](C(=O)O)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356798253 PATDLKJBYHWXRH-NZQKXSOJSA-N 408.535 4.762 30 1 HJEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1[C@@H]1[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]1O2 3935485 QNFHIVKGSJTPDD-XUUFYWMYSA-N 422.521 4.959 30 1 HJEF biogenic,in-vitro C/C(=N\OCC#N)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1 13743629 SXUSAQHQXLJLLI-PPRFWAEMSA-N 403.529 4.557 30 1 HJEF O=C(O)[C@H]1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccccc2)S1 13783262 QTFYNYVGCGUIDN-HOISOQGHSA-N 412.555 4.699 30 1 HJEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3c(cc2[nH]1)OCCCO3 587089877 FENAXBXGDFGPFJ-UHFFFAOYSA-N 408.220 4.649 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NCc2ccccc2)n1 587889938 GRPCKGSKFNYESL-UHFFFAOYSA-N 424.331 4.711 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCN1Cc3ccccc3N[C@@H]12 963195336 OPJVAMZGAOQCIR-KWXIBIRDSA-N 406.533 4.662 30 1 HJEF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)O3)cc1 1772633187 ICQSDUXKMDVWQL-FQEVSTJZSA-N 417.440 4.899 30 1 HJEF C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@H]4[C@@H](N)[C@H]32)C1 2356364014 ONHFDRLXMCXERN-KVKMPUATSA-N 405.582 4.592 30 1 HJEF O=Cc1c(-c2ccc(O)cc2)oc2ccc(C=CC(=O)c3ccc(O)cc3O)cc12 2356727659 QTLOYOSKGRNTNQ-UHFFFAOYSA-N 400.386 4.925 30 1 HJEF N#CCCN1CCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)CC1 45195085 DFKXLVJIYVWORL-UHFFFAOYSA-N 421.548 4.928 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 253643329 AXPJMLFGPWGBER-BXFMOABDSA-N 400.607 4.547 30 1 HJEF CCOC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587878086 ZEVIOHACTUNEJW-UHFFFAOYSA-N 424.711 4.534 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1Br 587894243 WECXAYZMTGQOFT-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF C=C1CCCC(C)(C)[C@@H]1Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1857552179 LJWKSIGHUVPHHH-OAHLLOKOSA-N 410.466 4.997 30 1 HJEF CC(=O)OCC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2C1=O 2356651722 ZNJXRPDYPGYTCI-RPWUZVMVSA-N 400.515 4.575 30 1 HJEF CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cnc2ccccc2c1 14969971 ULIPYSGEVHHKMB-SFHVURJKSA-N 403.548 4.557 30 1 HJEF C=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](OC(C)=O)/C=C(/COC(C)=O)CC[C@H]1O 48998441 WQNIEVFAUJDIHE-XKQVUGDSSA-N 404.547 4.818 30 1 HJEF CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1 95575293 KQOKXSWNRISXBF-HHHXNRCGSA-N 422.532 4.778 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)cc2cccnc12 587918011 XKMXZOICTKOVNE-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF CCCCCCC=CCCCC[C@@H](C(=O)O)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356793700 HLSDUSVEZWWCOQ-NZQKXSOJSA-N 406.519 4.538 30 1 HJEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055572 SLKBBVGHUORAPV-IFMALSPDSA-N 403.869 4.615 30 1 HJEF CCc1nc(N2[C@H](CO)[C@@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2C#N)sc1C 95664648 DEBGELUMLFTWCB-BDTNDASRSA-N 407.514 4.677 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169365978 UKNLAUADKFJXMH-NQFJMFOUSA-N 411.586 4.622 30 1 HJEF C/C=C(\C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C\[C@@H](C)CC)OC=C3[C@H]12 238765183 GFTHCZMPYKVNIC-KGBKFVSLSA-N 416.901 4.546 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1 587015789 KUNUSHDJFUDVJP-UHFFFAOYSA-N 423.295 4.922 30 1 HJEF COc1ccc([C@]2(c3ccc(CC#N)s3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587409236 HGPCVWRCUMMINO-QHCPKHFHSA-N 404.491 4.622 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cn(C)c3ccccc23)N1 587757521 OKDJGTPWTAFISP-YEJXKQKISA-N 412.306 4.771 30 1 HJEF CSc1nn2cc(-c3nc4ccc(OCc5cccc(C#N)c5)cc4o3)nc2s1 653762269 UQRXBMONHOATLV-UHFFFAOYSA-N 419.491 4.772 30 1 HJEF COc1cccc([C@]2(C#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961778748 RFNKRAJPADRUDQ-RUZDIDTESA-N 419.525 4.614 30 1 HJEF Cc1cc(/N=C(/Nc2ncc(C(=O)O)s2)NC2CCCCC2)c2ccccc2n1 26147277 IHRFVIBQQHXUFW-UHFFFAOYSA-N 409.515 4.720 30 1 HJEF N#C[C@H](c1ccccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73354726 QCXLVLODZDVWLM-LJQANCHMSA-N 403.844 4.893 30 1 HJEF CCC(=O)Nc1cc(/C=C/c2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1O 96914317 KSMOVKSOHHAIAJ-MDZDMXLPSA-N 406.873 4.930 30 1 HJEF C[C@@]1(c2ccc(OCC#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341886 ZEKJVCANEPKLPI-VWNXMTODSA-N 403.409 4.708 30 1 HJEF CCOC(=O)c1sccc1Oc1ncc(C#Cc2cc(Cl)ccc2OC)cn1 587919112 SRJIVFWNMOSHBO-UHFFFAOYSA-N 414.870 4.569 30 1 HJEF C#Cc1cccc(C(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 11667492 KVLOLILOCLYQMN-DEOSSOPVSA-N 415.581 4.750 30 3 HJEF C=C1CCC(=O)[C@@H](C)CC[C@H]2[C@H]1C[C@]2(C)[C@H](C/C=C(/C)COC(C)=O)OC(C)=O 59096002 IWNBZHHMWIPEJU-YFFJZJNZSA-N 404.547 4.795 30 1 HJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 103543285 KUJXDDWRPWWRRR-ONZPZFSWSA-N 420.303 4.829 30 1 HJEF CCN(CC)CCOc1ccc(C#Cc2ccc(-c3ccc(OC)cc3)cn2)cc1 118637558 CSZIVJOURLGKRK-UHFFFAOYSA-N 400.522 4.878 30 1 HJEF C=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)C(C)=CCCC(C)=C[C@H]2OC(C)=O 253951097 DAZXNYZIFCXZQR-PJKILVJMSA-N 402.531 4.714 30 1 HJEF Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2C#N)ccn1 1857758984 MIRIRXFJHRSWCL-UHFFFAOYSA-N 417.472 4.888 30 1 HJEF CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(C(F)(F)F)cc2S1(=O)=O 38143017 ZYNYCSWTGIFWKA-HNNXBMFYSA-N 407.454 4.586 30 3 HJEF CO[C@H]1CC[C@H]2[C@@H]3C=C(/C=C/[C@H]4C(C)=CC(=O)[C@H]5C(C)(C)CCC[C@@]54C)[C@@H](O3)[C@@H]2O1 169340580 HXJHHFPCOVFABP-YSCSCSGFSA-N 412.570 4.996 30 1 HJEF N#C[C@H](F)[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558626 XRBDYZDZOGSZNK-NNMXDRDESA-N 409.800 4.764 30 1 HJEF C[C@H](CC#N)[C@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568534 DXHIIFFGAOGDAX-OECQAKIHSA-N 403.409 4.938 30 1 HJEF N#CC[C@@]1(c2cc3cccnc3s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616584 FFEFDBMQXFUZSM-CVDCTZTESA-N 414.442 4.773 30 1 HJEF C=CCn1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21 587759450 UCWJDLSGRAHABP-BUXKBTBVSA-N 400.295 4.748 30 1 HJEF C[C@@H]1CCCN1Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881959 HJFHARAAZRNNFU-QGZVFWFLSA-N 415.364 4.688 30 1 HJEF O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2cc3cccc(Cl)c3nc2Cl)cc1 72108700 JRXXVMVCHIUUKS-AWQFTUOYSA-N 420.281 4.770 30 1 HJEF O=C1N/C(=N\c2nnc(-c3ccc(F)cc3)s2)S/C1=C\c1ccccc1Cl 96932927 PXZQKSCNRMWFBM-ZROIWOOFSA-N 416.890 4.889 30 1 HJEF C[C@@H]1[C@H](C(=O)N2CCCC2)CC(=O)C(=NOCc2ccccc2)C[C@H]1c1ccccc1 254014783 AAQYRNBYIMCLCE-WWPVKYPJSA-N 418.537 4.581 30 1 HJEF N#CCOc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549641 SEDHGDKWVKGXMC-KNQAVFIVSA-N 407.809 4.651 30 1 HJEF COc1cc(F)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892911 GEYFLIAZVYLYSD-UHFFFAOYSA-N 400.664 4.505 30 1 HJEF C=CCC[C@]1(C2CC2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134726 CRLWVYDOLKEUSI-VWLOTQADSA-N 406.526 4.556 30 1 HJEF CCN1C/C(=C\c2cc(F)c(F)cc2F)C(=O)/C(=C/c2cc(F)c(F)cc2F)C1 1772619197 HEMQOLQGLUEARL-NPJRDEIVSA-N 411.345 4.893 30 1 HJEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@](OC(C)=O)(C(C)C)C=C3C(=O)C[C@@H]21 2356447850 HFYZTKARGLZTCN-ZXGKGEBGSA-N 404.547 4.629 30 1 HJEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C 2356613510 OFAXVXGIEWFHQV-YOJAFSQSSA-N 414.498 4.500 30 1 HJEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4Cl)o3)CC2)c1 73277523 SBWICCYXMXPBIE-UHFFFAOYSA-N 418.924 4.811 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CCCC)[C@@]2(C)CO)[C@@H]1C/C=C1\C=COC1=O 169346730 FRVJNIOPJXBVOT-PTSBUBHFSA-N 416.558 4.857 30 1 HJEF CO[C@@H]1CC[C@@H]2[C@H]3C=C(/C=C/[C@H]4C(C)=CC(=O)[C@H]5C(C)(C)CCC[C@@]54C)[C@@H](O3)[C@@H]2O1 195406614 HXJHHFPCOVFABP-UBVWMJSHSA-N 412.570 4.996 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312 254010964 ZXHLDNILIVGKPC-MWYPPQAVSA-N 422.521 4.795 30 1 HJEF CCCN[C@@H](C)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879342 BURZPAFLRGUOIV-INIZCTEOSA-N 403.353 4.764 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccncc1 587879412 PJWDOFWULQITPJ-UHFFFAOYSA-N 411.288 4.891 30 1 HJEF C#CCSc1nc(C)c([C@@]2(C)N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc1C#N 962943357 GRCTYVDYBWLEND-BXKMTCNYSA-N 400.551 4.656 30 1 HJEF COc1ccc(S(=O)(=O)n2ccc3cccc(Nc4ccc(C#N)cc4)c32)cc1 1857758380 IDVQQDDOUIJXBM-UHFFFAOYSA-N 403.463 4.502 30 1 HJEF CCN(CC)CC#CCCC1([C@@]2(O)CCCc3ccccc32)SCCCS1 13821783 VUZYWFZNXIWABX-JOCHJYFZSA-N 403.657 4.902 30 1 HJEF CSc1ccc(-c2nc(C)sc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28898054 MBVPXUZJUNQONX-CVEARBPZSA-N 421.538 4.999 30 1 HJEF C=C(C)n1c(=O)n(Cc2nc3cc(C(C)=O)ccc3n2CCC(C)C)c2ccccc21 28952177 YCKUFGKOFWDVBM-UHFFFAOYSA-N 416.525 4.940 30 1 HJEF C=C[C@@](C)(O)[C@@H](C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)OC(C)=O)OC(C)=O 197455218 JZXLWYFFWAOJER-CNILUYSSSA-N 408.579 4.810 30 1 HJEF CCCCCNc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880689 XXYYKVRFUNIDAY-UHFFFAOYSA-N 404.341 4.701 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)CC2CC2)cc1 587884894 RRYRWUAPXYYSAX-NRFANRHFSA-N 402.321 4.537 30 1 HJEF CC(C)[C@H](C#N)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886243 MMSCLMNSHWKQES-NRFANRHFSA-N 415.320 4.631 30 1 HJEF CC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886854 RJTOXXVJMJXATB-UHFFFAOYSA-N 400.261 4.653 30 1 HJEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Cl)c(Cl)cc3O2)cc1 1857648711 UEWRJPMUUKQDCA-HOCLYGCPSA-N 421.276 4.794 30 1 HJEF CC[C@@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1=O 13523438 YIHOJJQZGPJKGV-VWLOTQADSA-N 414.509 4.543 30 1 HJEF O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2 13580011 YFASBKSHVUWDQT-INIZCTEOSA-N 408.292 4.692 30 1 HJEF C#CCOCCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1ccc(N=[N+]=[N-])cc1-2 103240823 YYLJUVJJIVUREP-UHFFFAOYSA-N 421.526 4.614 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)O[C@@H](CO)COC(C)=O 238786500 LFXKMQSYTSCJPN-OPMJOLCWSA-N 420.590 4.979 30 1 HJEF CC(C)(C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894632 SGQDFHJATNIXOI-UHFFFAOYSA-N 403.284 4.644 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1OCc1ccccc1 587899794 DSSQUZRMZCTLQU-UHFFFAOYSA-N 408.841 4.818 30 1 HJEF CC[C@]1(Cc2nc3cc(C#N)cc(Br)c3[nH]2)CC(=O)c2ccccc2C1 587962290 XASFKJZCIIHOHR-OAQYLSRUSA-N 408.299 4.965 30 1 HJEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](OC(C)=O)(CC(C)=C[C@@H](OC(C)=O)C1)OC3=O 2356575359 KMGLUZHXMROETR-AXHZCLLHSA-N 416.514 4.544 30 1 HJEF CC(=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)CC=CC(C)(C)O 2356616146 QJCKCZSARZRFFO-UHFFFAOYSA-N 408.494 4.906 30 1 HJEF C[C@H](CC#CC(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356651334 JQKVYCFGMHRVRG-XGJXJAIVSA-N 412.614 4.906 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)CCC(=O)O 238751793 GKUUGJSKENHZEX-DJXSRFPXSA-N 406.563 4.892 30 1 HJEF C1#CCN=C2C=CN(CCCCCN3C=CC(=NC1)c1ccccc13)c1ccccc12 377845841 WCBVNBAHXRISHS-UHFFFAOYSA-N 406.533 4.820 30 1 HJEF C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587811376 ZRMRFKQHOKPMBK-MPBGBICISA-N 420.322 4.958 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(Cl)c1O 587878975 ZXOOPYRFLOHJSB-UHFFFAOYSA-N 403.092 4.716 30 1 HJEF CC1=C(C[C@@]2(c3ccco3)NCCc3ccc(F)c(C)c32)C(=O)c2ccccc2C1=O 962149388 VSTVOBUDUQBAOR-SANMLTNESA-N 415.464 4.902 30 1 HJEF CCN(CC)CCNC(=O)C1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 1772636426 NJKWJMZDWAQULQ-GJHDBBOXSA-N 416.565 4.591 30 1 HJEF COc1ccc(C(=O)NCCCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC 1857612183 UZDVWPICLBSNCU-UQQQWYQISA-N 406.567 4.934 30 1 HJEF CC1=CC([C@@H]2Nc3ccccc3C(=O)N2C)=C/C(=C/Nc2ccc(Cl)cc2)C1=O 1857634642 NUVAGGWUDFBOTA-ORYIKVKISA-N 405.885 4.615 30 1 HJEF CCN(CC)CCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2Cl)c1C#N 35087259 ZLBFKMYPKZOKAL-UHFFFAOYSA-N 420.369 4.815 30 1 HJEF Cc1nc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)nc(C)c1CCC#N 40866182 PRSPESWHXUCGRK-QGZVFWFLSA-N 407.326 4.635 30 1 HJEF COCCOc1cc(-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)ccc1OC 40874721 OQGXWJUPOQZCMP-UHFFFAOYSA-N 414.465 4.879 30 1 HJEF CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCC 59684608 IBQAJPHETRMPLD-YTFSRNRJSA-N 415.659 4.857 30 1 HJEF in-vitro COc1ccc([C@@]23Cc4ccccc4[C@H](O2)C2=C(O3)C(=O)c3ccccc3C2=O)cc1 102849776 FRGJDEVZQFMGDX-AHWVRZQESA-N 410.425 4.526 30 1 HJEF CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccncc1 103245894 UPMYICYJHPNVKK-RUZDIDTESA-N 401.485 4.778 30 1 HJEF C/C=C(\C)C(=O)C1=C2C3=COC(/C=C\[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 238787943 XEBNYZYYHZZSJR-WXOISKTNSA-N 414.885 4.610 30 1 HJEF C=CCSc1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1Cc1ccccc1 587453801 UCXJDOZPOMVYDQ-JPYJTQIMSA-N 418.518 4.707 30 1 HJEF N#CC[C@@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585873 HZRSYBDITLFOED-DHLKQENFSA-N 408.413 4.711 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587697810 UJIODJSZDPSSHD-WYRIXSBYSA-N 408.698 4.877 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)ccc2OCC#N)N1 587700647 VHYAVVYAZROAPM-MGNBDDOMSA-N 409.686 4.768 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C#N)c2nc3ccccc3[nH]2)N1 587806899 WIBYTPNGZZHCLN-GIQGCJHYSA-N 413.294 4.521 30 1 HJEF Cc1ccc(C(=O)/C=C/C(=O)N(CC(C)C)[C@@H](C(=O)NC(C)(C)C)C(C)(C)C)cc1 1857549227 TXHGAEJPLOFESS-FRFYRWIFSA-N 414.590 4.548 30 1 HJEF C=C[C@](C)(CCC=C(C)CC[C@]1(C)C(C)=CCC[C@@H]1C)S(=O)(=O)CCNC(=N)N 2356593137 YAONXQHLTXQNBF-MDNUFGMLSA-N 423.667 4.718 30 1 HJEF COC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1 45349716 NVOCQOGZMRFZMI-KRWDZBQOSA-N 404.297 4.712 30 1 HJEF CC1(C)CC(=O)C(=CNc2cc(/N=C/C3=C(O)CC(C)(C)CC3=O)ccc2O)C(=O)C1 103346634 LGKFUGGXIBXLDV-BRJLIKDPSA-N 424.497 4.550 30 1 HJEF C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)CC5 587215701 SDETYBMMWMMQAE-RPYJQRETSA-N 409.529 4.834 30 1 HJEF CCOc1ccc(O)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587934582 ILCVILMFSUZWIV-UHFFFAOYSA-N 420.488 4.632 30 1 HJEF CCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C[C@@H]1C 13587304 VIKLRIJSXPFHQE-KRWDZBQOSA-N 415.537 4.771 30 1 HJEF C=CCN(C)c1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 82067104 LLLHDPJEILEHSY-ZWOKBUDYSA-N 423.561 4.779 30 1 HJEF CC1(C)C[C@@H](Nc2ccc(Br)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 103269119 LVDWHNNSPPTBKQ-MRXNPFEDSA-N 412.283 4.762 30 1 HJEF C=C1CC/C=C(/C)CC[C@@H]2C([C@@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 169363818 HYWGXXPXYSEUFQ-IBFNRBDJSA-N 418.530 4.598 30 1 HJEF CS(=O)(=O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 72141333 XYRNLLGNQMROIT-BUVRLJJBSA-N 403.507 4.539 30 1 HJEF C=C(C)[C@H]1CCC(C)=CCC=C(C)[C@@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 253809880 VEMVDCAUWIBDLU-SGNDLWITSA-N 404.547 4.818 30 1 HJEF N#CC[C@]1(C2CCCCC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171892 CJEACUWLXRFAHQ-RDTXWAMCSA-N 400.828 4.647 30 1 HJEF COc1ccc2[nH]c3cc(Cl)ccc3c(=Nc3ccc(CCC(=O)NO)cc3)c2c1 1857651657 YOWRWYJROPLCDP-UHFFFAOYSA-N 421.884 4.654 30 1 HJEF CCc1oc([C@H](C)[C@H](O)[C@H](C)C2=C(C)C(=O)[C@H](C)[C@H]([C@H](C)CC)O2)c(C)c(=O)c1C 2356828028 IROKAOGBCSMTHR-BGGDRUAVSA-N 418.574 4.844 30 1 HJEF N#Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)ccc1F 45319576 KPJNSSGIUKWMPK-UHFFFAOYSA-N 421.545 4.824 30 1 HJEF COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)OC(=N)[C@@H]2C#N)cc1 169721894 MFQZQZKLTRUHEI-AVBTWRTFSA-N 406.869 4.980 30 1 HJEF N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cc(Cl)ccc2-n2cccc23)cc1 205507139 GVMZTZRNFWLQBF-UHFFFAOYSA-N 402.885 4.559 30 1 HJEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 1857543939 SDEYAASLLPDMRO-ANDSAHIGSA-N 421.324 4.808 30 1 HJEF CC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)CC=C(C)CC[C@@H]3O[C@]3(C)CC[C@@H]12 2356647773 GIWRFROSNZDMIG-NEWJYFPISA-N 402.531 4.669 30 1 HJEF C=C(C)[C@@H](O)Cc1c2c(c3oc(-c4ccc(O)cc4)cc(=O)c3c1O)C=CC(C)(C)O2 2356659914 YDROLGFAZXVIJD-SFHVURJKSA-N 420.461 4.535 30 1 HJEF COC1=C(c2ccccc2)C2=C(c3ccc(O)cc3)C(=O)OC2=C(c2ccccc2)C1=O 14885827 ULUXVLVOWVRQQO-UHFFFAOYSA-N 422.436 4.754 30 1 HJEF biogenic Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@@H]3c1ccc(Cl)cc1Cl 45284591 XIQNCZJYIKIAJJ-SNVBAGLBSA-N 403.294 4.840 30 1 HJEF CS(=O)(=O)Nc1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(C#N)cc5)(C4)C2)C3)cc1 299857013 DNFJXOOCSWHZAZ-AYJAPBJVSA-N 406.551 4.719 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2ccccc2)c(F)c1 587916211 FIELIUSLTZCNIA-UHFFFAOYSA-N 415.873 4.688 30 1 HJEF C=CCC=CCc1csc(C(C)(C)[C@H](O)CC=CC(=C)CCNC(=O)OC)n1 2356605954 WOVFSYAJXQSJES-LJQANCHMSA-N 404.576 4.705 30 1 HJEF COC(OC)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]12C 2356808433 YTSJOXBFMMPOSM-QSHYCUDZSA-N 406.563 4.685 30 1 HJEF O=C1N/C(=N\c2ccccc2Br)S/C1=C\c1ccc2ncccc2c1 168434675 GDRMNTFZVIQOBU-BOPFTXTBSA-N 410.296 4.889 30 1 HJEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587575891 GSXOFYXCJNSHDQ-WIOPSUGQSA-N 410.429 4.963 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)ccc2OCC#N)N1 587697915 PNASZCGXGAUQNR-YPMLDQLKSA-N 409.686 4.768 30 1 HJEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587892684 KYDTVVBYICCWTD-UHFFFAOYSA-N 411.210 4.594 30 1 HJEF C=CCC[C@H](C[C@H]1NCCc2cc3cccc(OC)c3nc21)NC(=O)OC(C)(C)C 963050297 XYFZKXFDCPRCKF-RTBURBONSA-N 411.546 4.680 30 1 HJEF C=C[C@@]1(Cc2ccccc2F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963169095 GWMPCWDCGYNPFV-KXBFYZLASA-N 413.798 4.721 30 1 HJEF C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)C(=C)CC[C@H]12)OC(C)=O 2356442648 LGNQVXMLCQBFIE-VXAMWORUSA-N 406.563 4.730 30 1 HJEF C=CCC=CCC=CCCCCCCC[C@@H](C(=O)OC)C(=O)C(=CC(=O)OC)OC 2356572535 DSALQCDYXNDYHC-HXUWFJFHSA-N 420.546 4.857 30 1 HJEF COC(=O)C1=CC[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](O)[C@@]2(C)[C@@H]1C=O 2356855964 RVBLPMURDZANJY-WHMWTICASA-N 416.602 4.941 30 1 HJEF C=CC/C=C\Cc1csc(C(C)(C)[C@@H](O)C/C=C/C(=C)CCNC(=O)OC)n1 105503290 WOVFSYAJXQSJES-CKWFITCQSA-N 404.576 4.705 30 1 HJEF CN(Cc1ccccc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1 473130917 MKNBXGVMPZEMQK-UHFFFAOYSA-N 410.473 4.876 30 1 HJEF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(C#N)cc(Br)c2[nH]1 587202282 DUAJEJJWIZFLQX-UHFFFAOYSA-N 421.339 4.778 30 1 HJEF O=CCCC[C@]1(Cc2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567428 ALJROVVXRNTHPY-RCZVLFRGSA-N 420.436 4.844 30 1 HJEF CC(C)(C)/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C\Br 587874968 LOKLLVNONQNERO-QBFSEMIESA-N 403.147 4.980 30 1 HJEF C#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893075 SMTRRNVEFPSZHW-UHFFFAOYSA-N 410.222 4.704 30 1 HJEF CCOC(=O)c1c(C)nn(-c2ccccc2C#Cc2cc(Cl)ccc2OC)c1C 587902928 SHUNCJWLFPKKAY-UHFFFAOYSA-N 408.885 4.728 30 1 HJEF CC=C(C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(C=C[C@@H](C)CC)OC=C3[C@H]12 2356584488 GFTHCZMPYKVNIC-QUEZRSNOSA-N 416.901 4.546 30 1 HJEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)OC(=O)[C@@H](C(=O)c2ccc(O)cc2O)[C@@H]1C 2356613507 OFAXVXGIEWFHQV-FBOFTVOISA-N 414.498 4.500 30 1 HJEF CCCCCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCNCCCN1 14141373 SKCOEOGQMUSRAQ-XMMPIXPASA-N 424.718 4.515 30 1 HJEF C=C1/C(=C\C=C2/CCCC3(CCC(OCCC(C)(C)O)CC3)C2)C[C@@H](O)C[C@@H]1O 28347810 UQSARBUPJSZNBU-IPKCHLRPSA-N 404.591 4.592 30 1 HJEF COc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)cc1 299862486 NCVOTRXWVIDBOQ-UHFFFAOYSA-N 421.497 4.578 30 1 HJEF COC(=O)c1cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c(F)c1Nc1ccccc1 587142722 ADSOKXSUKBWSTJ-UHFFFAOYSA-N 404.376 4.910 30 1 HJEF C[C@@]1(c2ccccc2OCC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335559 KDORHPQBUAUKHO-UPVQGACJSA-N 403.409 4.708 30 1 HJEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc4cc(Br)ccc4o1)[C@@H](C2)C3=O 587416473 CBODWVDLCBWYNS-YCRPNKLZSA-N 424.250 4.760 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1 587905699 FHDLBCVORZXDCN-UHFFFAOYSA-N 402.237 4.555 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26394454 DGKMZDMTSACCSM-FVWUMSJSSA-N 414.634 4.891 30 1 HJEF Cc1cccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)c1 299825473 MJQJVAUJSLHKQJ-KEBDBYFISA-N 409.496 4.645 30 1 HJEF N#CC[C@@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552968 DDIYXMCNXVQRIM-UGKGYDQZSA-N 409.800 4.955 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)ccc(Cl)c1F 587894699 WFYIHICSWZIXLK-UHFFFAOYSA-N 402.655 4.830 30 1 HJEF COC(=O)c1cc(O)c2cc(C#Cc3cc(Cl)ccc3OC)c(Cl)c(C)c2n1 587909357 UFUAYLKWILGEAQ-UHFFFAOYSA-N 416.260 4.751 30 1 HJEF CCCNc1nc(C)c([C@@]2(C)c3cccc(Br)c3CCN2C)cc1C#N 963281392 SDSNXNKMZNCVSO-OAQYLSRUSA-N 413.363 4.598 30 1 HJEF C=C1/C(=C\C=C\[C@H]2CCC[C@@H]([C@@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29247674 MKSMPEOACDRCMI-LPUJBOPHSA-N 400.603 4.784 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O1 38148081 PUYSRPOTFNSFGW-RYCDENHOSA-N 420.546 4.513 30 1 HJEF C=C[C@@](C)(CC/C=C(\C)CC[C@@]1(C)C(C)=CCC[C@@H]1C)S(=O)(=O)CCNC(=N)N 238738892 YAONXQHLTXQNBF-HNFBJZJOSA-N 423.667 4.718 30 1 HJEF C[C@@]1(c2cccc(CCC=O)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569303 PWBDATDYMYPUNS-RDPSFJRHSA-N 406.409 4.540 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(F)(F)[C@@H](F)C(F)(F)F)N1 587710588 TVJNVGMDIQZXSN-JPWUCKPDSA-N 408.155 4.873 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(Cl)ccc12 587888363 LNRLTPDLCLKUAS-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1c(C#N)cc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889255 XCHZVWZZPKHIHX-UHFFFAOYSA-N 423.299 4.737 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(F)F)c1F 587891704 FBZIWUASIFJOOB-UHFFFAOYSA-N 404.190 4.920 30 1 HJEF CC(=O)[C@@H]1[C@H](O)C[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3CC(=O)[C@@]2(C)[C@@H]1C=O 2356493463 ULEBNGZBACBWFB-BVIXJBLTSA-N 416.602 4.616 30 1 HJEF CC(C)CCO/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 28006038 BMRMEDQFOWASGA-DEVCRGRBSA-N 415.574 4.960 30 1 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411.523 4.764 30 1 HJEF C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3c(C)cccc3c2=O)c1 1857542381 UVCQEEKSTIDCGH-CCEZHUSRSA-N 417.468 4.748 30 1 HJEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O[C@@H]1CC(F)(F)F 29203775 FKTMEYCTKFTZJM-HIFRSBDPSA-N 411.729 4.801 30 1 HJEF CCCC(=O)S[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40938515 LHZRAHUIYXBKOY-GOSISDBHSA-N 402.512 4.794 30 1 HJEF CCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)N1 43627725 CNRDXXSQYFRRJI-AVRDEDQJSA-N 408.608 4.664 30 1 HJEF CCCCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccc(C#N)cc2)n1 82158666 LBEAZHTXCGXTKT-UHFFFAOYSA-N 419.916 4.811 30 1 HJEF CC(C)(O)[C@@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O 86038564 GYSZYWSJZCKCBD-ZMOHKISRSA-N 419.565 4.842 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3nc(Br)sc3C3CC3)nc2c1 587013428 WAMRDICRMBEDOP-UHFFFAOYSA-N 424.121 4.960 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CC2CC2)cc1 587884868 RHNRNBWOXAISSZ-UHFFFAOYSA-N 400.305 4.687 30 1 HJEF 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C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H](OC(C)=O)C(=CCOC(C)=O)CO 2356541577 LSWRAZVQZPLPLJ-QNBQWMASSA-N 406.563 4.589 30 1 HJEF O=C(O)/C=C/CCCO/N=C(\c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 13738932 FTRGOBUJBAUJPF-HUSMOUJESA-N 403.482 4.509 30 1 HJEF CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC(O)=C(O)C1=O 100794819 WWDRBDHNAJDOJQ-DYESRHJHSA-N 414.539 4.625 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2cccc(C#N)c2)N1 587757828 VZMLFQFRRSDPAR-ZSEKCTLFSA-N 410.290 4.874 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc(C#N)cc2)N1 587758954 ZCUWPDIUKSACSK-YEJXKQKISA-N 410.290 4.874 30 1 HJEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3Cl)cc2)ccn1 1772624530 VWHZDRNTNIPZCS-WEVVVXLNSA-N 410.832 4.922 30 1 HJEF C=C(C)[C@H](C=C(C)C)Cc1c(O)cc(O)c(C(=O)C=Cc2ccc(O)cc2O)c1O 2356497271 JATDBUOCFBCNHR-MRXNPFEDSA-N 410.466 4.812 30 1 HJEF CC[C@](C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1 13806723 FSARIOOLDAHDFL-FQEVSTJZSA-N 418.328 4.970 30 1 HJEF C=C[C@@]1(C)CC[C@H]([C@](C)(O)/C=C/[C@H](OC(C)=O)C(C)(C)OC(C)=O)C[C@@H]1C(=C)C 34500353 SQLYCSPKEXKRPO-YYPMMNITSA-N 406.563 4.752 30 1 HJEF CCCCCCCCN1[C@@H](CC(C)=O)c2ccc(/C=C/C(C)=O)cc2S1(=O)=O 38143037 BMSCSBMQANPDBC-ZJVMWOEPSA-N 405.560 4.674 30 1 HJEF C[C@@H](OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)C 68576056 UAEUEGWJLABTNU-SVGQVSJJSA-N 414.211 4.999 30 1 HJEF biogenic O=C1/C(=C\c2ccc(N3CCCC3)cc2)COC/C1=C\c1ccc(N2CCCC2)cc1 169353201 PPJHUAUZFQZFQJ-QFFDILLMSA-N 414.549 4.953 30 1 HJEF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238770521 GXMVUJPIUWLNDG-QSWGLSTESA-N 414.542 4.570 30 1 HJEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCCCCOc1ccccc1 299830600 OGVVVHXXDFPPNX-FEHRVWHQSA-N 423.509 4.969 30 1 HJEF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2N1 587125505 GHGFLMMDOFILAE-SREIQFSDSA-N 407.293 4.892 30 1 HJEF Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877112 VBKZNKWIBHYSAI-UHFFFAOYSA-N 419.308 4.846 30 1 HJEF N=C(CCCCCCCC(=N)NCC#Cc1ccccc1)NCC#Cc1ccccc1 13648243 MQMRUKZIHKJFPQ-UHFFFAOYSA-N 412.581 4.954 30 1 HJEF O=C(OCc1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575843 LEVIEIRQHLCBDF-SECBINFHSA-N 420.174 4.765 30 1 HJEF biogenic COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]12)C1=C3C(=O)C=CC1=O 473235227 SGQJRMJNDWTPMG-PQYWHUKMSA-N 422.565 4.989 30 1 HJEF N#Cc1nc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2nc1C#N 587012338 WONGXWMCXGNZFN-UHFFFAOYSA-N 414.475 4.863 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)ccnc12 587888968 OSPOSHHFIFRSOG-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(NC(=O)C(C)(C)C)c1 587910587 IYVWAFVOZSZVAJ-UHFFFAOYSA-N 421.722 4.891 30 1 HJEF CC1=C(CC(=O)c2ccco2)[C@]2(NCCc3cc(C)c(F)cc32)c2ccccc2C1=O 962143522 IELPQUZSWUSCQU-AREMUKBSSA-N 415.464 4.902 30 1 HJEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1 1857636386 KRJAGVIKTJUWRI-KGMKFKQSSA-N 418.320 4.992 30 1 HJEF CC1=NN(c2ccc(Br)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1ccc(C)cc1 1857592255 GEIVBFUWTDCPDW-QFIPXVFZSA-N 421.294 4.689 30 1 HJEF CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 64549503 PRZIDMDDAUPZAJ-NQIIRXRSSA-N 417.505 4.713 30 1 HJEF Cc1cc(C)n(-c2nc(SCC(=O)c3ccccc3)c(C#N)c3c2CCCC3)n1 66073759 FYILJOLHJSYKNJ-UHFFFAOYSA-N 402.523 4.610 30 1 HJEF N#Cc1c(Cl)c(Cl)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1Cl)CCN3 102843814 UBTAYCZUSSVZMY-UHFFFAOYSA-N 417.683 4.609 30 1 HJEF C=CCc1cccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12 586957704 ASTMLLMMIAMHTG-DEOSSOPVSA-N 403.345 4.794 30 1 HJEF C#CCNC(=O)Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587104131 NKGXAIOGXTVQQQ-UHFFFAOYSA-N 403.441 4.868 30 1 HJEF Fc1cc(Br)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120463 KHIJLBWAHPGABN-UHFFFAOYSA-N 417.082 4.892 30 1 HJEF COc1cc(C#N)ccc1OCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587731111 HIKPKWSPFAAMPC-XIKOKIGWSA-N 419.294 4.513 30 1 HJEF Cc1ccc2c(F)c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587896679 WMVLNVPIXUTQEP-UHFFFAOYSA-N 419.258 4.839 30 1 HJEF N#CC[C@]1(c2c[nH]c3cccc(Cl)c23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962704766 DBYXJJWRZZVSOD-PXNSSMCTSA-N 417.818 4.624 30 1 HJEF C[C@]1(/C=C2/Nc3ccccc3NC2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193843 LXOZBUHMPUGNGS-LWDDGCSTSA-N 420.516 4.973 30 1 HJEF Cc1ccccc1/C=C/C(=O)c1ccc(O)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c1 1772627189 QVDXMSZFXDZLIU-OOKDBAKPSA-N 421.478 4.660 30 1 HJEF CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O 100894254 NGUNKFRQCRSBAO-HGLTYHETSA-N 420.546 4.849 30 1 HJEF N#Cc1ccc([C@H](O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1 103261238 OMOXUWIUESYJFL-GOSISDBHSA-N 418.806 4.833 30 1 HJEF Cc1nc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1Br 586909343 DVYNHLPXPOJCLS-IBGZPJMESA-N 420.351 4.678 30 1 HJEF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586949130 QPODFQDZUIFSNZ-UHFFFAOYSA-N 422.897 4.864 30 1 HJEF COc1ccc([C@]2(C[C@H](C)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569410 KVEKJHIGTTUUAF-PMHROOCVSA-N 415.445 4.808 30 1 HJEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O[C@H]1CC(F)(F)F 14943891 FKTMEYCTKFTZJM-ZFWWWQNUSA-N 411.729 4.801 30 1 HJEF CC[C@H](NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 84603350 QKBHUOCFQAXIBG-LEWJYISDSA-N 419.516 4.779 30 1 HJEF N#Cc1cc(S(=O)(=O)Nc2cnoc2)ccc1Oc1ccccc1-c1ccccc1 95584993 IUUBQDFHGDAWLI-UHFFFAOYSA-N 417.446 4.806 30 1 HJEF CC(C)CCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 27559390 OPHKTHRHRHCFLN-ZIRNCIMCSA-N 400.559 4.916 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188736 DGKMZDMTSACCSM-WPCWPIEDSA-N 414.634 4.891 30 1 HJEF CC(C)[C@H](NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1 84688690 GDCSGNPQQSANAH-KRWDZBQOSA-N 408.807 4.868 30 1 HJEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC[C@@H]3c3ccccc3)n2)cc1 201782695 BGPRJULYYMDQKZ-JOCHJYFZSA-N 403.507 4.536 30 1 HJEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(C4CCCCC4)CC3)n2)cc1 201791348 QREDRCDTJQGTDZ-UHFFFAOYSA-N 409.555 4.601 30 1 HJEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587112944 MNZOETHSCMJGDY-QGZVFWFLSA-N 419.300 4.538 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2Cc2ccccc2C#N)N1 587759192 ZLVINYBDBHZFIH-JLCFBVMHSA-N 424.317 4.933 30 1 HJEF CC(C)n1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886493 IKHKIFYIPLAYRK-UHFFFAOYSA-N 400.309 4.634 30 1 HJEF CCCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 1857753942 PATDLKJBYHWXRH-OFNKIYASSA-N 408.535 4.762 30 1 HJEF CC1=C2C(=CO[C@H](C)[C@@H]2C)C(=O)C(CC2=C(O)C(C)=C3C(=CO[C@H](C)[C@@H]3C)C2=O)=C1O 2356342445 ANUXSVFRJVLLSU-UOVKNHIHSA-N 424.493 4.677 30 1 HJEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@@H]1[C@H](C(C)C)CC[C@](C)(O)[C@H]1O2 2356456072 QNFHIVKGSJTPDD-JNEFKUQGSA-N 422.521 4.959 30 1 HJEF CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2C[C@@H]1O 2356672678 SNJAWBNQVIXVSK-UKILVPOCSA-N 408.494 4.795 30 1 HJEF C=CCN(CC=C)c1nc(NCC2CCCCC2)nc(Oc2ccc(OC)cc2)n1 82066994 MZZQOYALIFBUKB-UHFFFAOYSA-N 409.534 4.843 30 1 HJEF N#Cc1ccc(-c2c(S(=O)(=O)c3cccc(C#N)c3)sc3ncccc23)cc1 147186685 MBGQRNCFIXUUJV-UHFFFAOYSA-N 401.472 4.539 30 1 HJEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)[C@H](N)C(C)C 2356714657 FUXFIUGPFSNWPJ-YCQLENOBSA-N 417.590 4.545 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C=O)Cc1cc(C(=O)OC)cc(OC)c1O 2356796283 NBAYEYBOHQBYNL-WMTHZFDFSA-N 400.515 4.708 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C=C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 13783571 ZXHLDNILIVGKPC-DOXCTGCISA-N 422.521 4.795 30 1 HJEF Fc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Cl)cc3)n2)cc1 84668551 MKNDGBQCXRZXPL-UQQQWYQISA-N 412.881 4.711 30 1 HJEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1O 140913244 WNTGZUNFTPNYIX-BNHGWXODSA-N 424.493 4.611 30 1 HJEF N#CC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337335 VHSWQFSHLBUDPZ-GMAHTHKFSA-N 409.363 4.978 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)C2CCC2)cc1 587883899 CXEYEQBCPLVTIB-QFIPXVFZSA-N 402.321 4.537 30 1 HJEF O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2ccc(F)cc2Cl)O1 1772617711 NLRPPLOYTPVRCO-QZTJIDSGSA-N 406.791 4.793 30 1 HJEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@@H](c2ncco2)C2=C(CCCC2=O)N1 1857607728 LWQMLCPPROFMKR-GOSISDBHSA-N 418.280 4.588 30 1 HJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C(C)=CC 2356662704 CSECYHNWAWCJBQ-DBWGLHGNSA-N 416.558 4.643 30 1 HJEF N#Cc1c(Br)c(C(F)(F)F)n(COC=O)c1-c1ccc(Cl)cc1 103202331 BDJYGHOIUYAIQC-UHFFFAOYSA-N 407.573 4.592 30 1 HJEF Cc1cc(C#Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)ccc1[N+](=O)[O-] 587262624 VFDMFEDAFBCIGG-UHFFFAOYSA-N 414.259 4.729 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C 587795068 QKMZIILOCMYYHB-FPTDNZKUSA-N 414.318 4.952 30 1 HJEF Cc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879897 JVDGZKIYMMBRKD-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF CCOC(=O)c1csc(Cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)n1 587920945 PVPHDXOCYGGFSV-UHFFFAOYSA-N 411.910 4.972 30 1 HJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cnnc(O)c2[nH]1 587964775 HXHYMNUIIKKNBU-RRJFDEHFSA-N 410.562 4.995 30 1 HJEF COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@@]12Cc1ccc(C#N)cc1 28822391 JGDRFWBGECPKHM-JOCHJYFZSA-N 413.304 4.840 30 1 HJEF COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(CC(C)C)CC(C)C)n2)cc1 82067010 RMGRGQUDVOGICW-KRWDZBQOSA-N 412.538 4.505 30 1 HJEF Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3C2=C(CC(C)(C)CC2=O)OC1(C)C 169330925 RMPHFXZEJVNJAO-HNAYVOBHSA-N 408.494 4.954 30 1 HJEF N#CC[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330352 GXQAVVHLLBPLSR-GGAORHGYSA-N 409.363 4.978 30 1 HJEF CCCn1c(C)cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587578006 PLOUXWGVIZOBKR-RCZVLFRGSA-N 416.477 4.991 30 1 HJEF N#Cc1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587578127 QHMZWJGHUOSAIQ-RDGATRHJSA-N 408.413 4.757 30 1 HJEF C=CCc1c(O)ccc2c1[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611295 SAXQQHPUKQBEEX-DHLKQENFSA-N 400.430 4.630 30 1 HJEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1CCc1ccccc1 587650604 OVSVQZLODMCEES-UHFFFAOYSA-N 417.534 4.771 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C2CC2)c(Cl)c1 587880725 ZXSAKKYAPOGRNL-UHFFFAOYSA-N 420.723 4.950 30 1 HJEF C=CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc1OC 1911586922 DURGYIKWWDWDJH-RWLYCNEKSA-N 408.450 4.712 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356565214 SCDIIKOGQOUENK-LCYNAQQFSA-N 416.558 4.650 30 1 HJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1 2356613894 BFKHRJFETIBYAU-MYOHBMLFSA-N 416.901 4.546 30 1 HJEF C=CCN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccccc1 3668204 HVXSSVQRAQAGEP-HATACVMWSA-N 415.312 4.945 30 1 HJEF CCCCCCCCCCCCCCCNC(=O)C1CCN(CCNC=O)CC1 38153847 PXSKFQMVTQOYJI-UHFFFAOYSA-N 409.659 4.652 30 1 HJEF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2/C(=C\C=C3/C[C@@H](O)C[C@H](O)C3=O)CCC[C@@]21C 101001520 PJIZNSSQDUHDKW-SMBHYAGXSA-N 418.618 4.718 30 1 HJEF 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C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(CCC=O)c2F)N1 587728071 QWMYFWBUCGXAKT-FKIZINRSSA-N 408.286 4.657 30 1 HJEF CCOC(=O)C[C@@]1(c2ccoc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963184918 DHCJEZCSHKCCIK-ILBGXUMGSA-N 400.478 4.599 30 1 HJEF CCCCCCC[C@@H](CCCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1 2356365333 KHRYCRXTCGVBOO-IBGZPJMESA-N 417.594 4.966 30 1 HJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1[C@H](CC)CCOC(=O)CCC(=O)O 2356572898 SATJIOXKIKLNFD-TYKNNVDQSA-N 408.535 4.674 30 1 HJEF CC(C)(O)C=CC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356786656 SGHBNSQYQUYLSA-VWLOTQADSA-N 422.477 4.581 30 1 HJEF C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1F 29045958 GKYYOWIUBJCPED-QGZVFWFLSA-N 400.759 4.589 30 1 HJEF CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc(C)cc2OC)nc1 72182163 VQYWCZTWHVBGPT-UHFFFAOYSA-N 407.470 4.515 30 1 HJEF C=C[C@@](C)(O)CCC1=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 85993299 JVKGUKYXQMTNOK-MNEQBICUSA-N 406.563 4.730 30 1 HJEF in-man CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Oc2cc(OCC#N)ccc21 587470628 VADCHFDAQFPSPZ-DEOSSOPVSA-N 407.466 4.669 30 1 HJEF Cc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587895411 DNSLFQDBEFFJMP-UHFFFAOYSA-N 417.155 4.836 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)[nH]c2ccc(Br)cc12 587910997 DIHFXIMLZFKVRZ-UHFFFAOYSA-N 404.647 4.690 30 1 HJEF C=C1CCC=C(C)CC[C@@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@H]1C(OC)OC 2356530767 KHKOVGVTSNVTGM-VXKWHMMOSA-N 406.563 4.731 30 1 HJEF C=C(C)[C@H](O)Cc1cc(C(O)=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 2356726779 VYEJOOFTJRPOCV-OAQYLSRUSA-N 424.493 4.573 30 1 HJEF Cc1ccccc1N1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C12CCC2 34806838 OUDCGBXBZGBCHP-UHFFFAOYSA-N 415.440 4.946 30 1 HJEF CCc1nc(N2[C@H](CO)[C@@H](c3ccccc3-c3ccccc3F)[C@@H]2C#N)sc1C 95668575 ZILKUMNTSIJOTN-BDTNDASRSA-N 407.514 4.677 30 1 HJEF C/C=C1\C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 255209324 FJVQUQNDZYLUJG-XUHFQWKISA-N 416.558 4.628 30 1 HJEF 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587889334 JTNDXXGPNXKXGO-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF Cc1cc(C)n(-c2nc(N/N=C/C=C/c3ccccc3)nc(Nc3ccccc3)n2)n1 2452603 PFKOSZUFVFXFFU-JVPAYFMBSA-N 410.485 4.529 30 1 HJEF CCCCOP(=O)(C[C@@H](CCc1ccccc1)OS(C)(=O)=O)OCCCC 26670089 NNMBQDNFJVCOLZ-LJQANCHMSA-N 420.508 4.791 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587801377 KXNKGLAKAAUHKH-ASSNKEHSSA-N 418.306 4.623 30 1 HJEF Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587877585 CCOXEAQKPBBDDB-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@@H](C)CC)=C3C2=CO1 2356418701 SPBQVEOEFQCPDM-VQNPYFGKSA-N 416.901 4.690 30 1 HJEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1cccc(Cl)c1 28871216 OYBDUTIAEPLTLH-BQYQJAHWSA-N 415.917 4.768 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 39560256 GXMVUJPIUWLNDG-BBGFPMMNSA-N 414.542 4.570 30 1 HJEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccn3)cc2)c1 96903446 KXYCAAASHKFHIV-OGLMXYFKSA-N 411.465 4.557 30 1 HJEF Brc1ccc(Br)c2[nH]c(C=NOCc3ccccc3)nc12 587190952 UXGABIAHCNJMCA-UHFFFAOYSA-N 409.081 4.639 30 1 HJEF C=CCc1c(O)ccc2c1[C@]1(CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587832010 IVYUBVGKBKLLEU-XUSGNXJCSA-N 402.307 4.746 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(Br)cncc1Br 587908424 VBZOEOWFLGYCNS-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cn(C23CC4CC(CC(C4)C2)C3)nc1C(=O)O 587908796 BXRZSDHXXJJTFA-UHFFFAOYSA-N 410.901 4.568 30 1 HJEF COc1cccc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1OC 1857631940 WGASMPYTJQDWLG-NLKSIUOISA-N 424.493 4.950 30 1 HJEF CCOP(=O)(OCC)C(C[C@H](C#N)c1ccccn1)P(=O)(OCC)OCC 27443405 CJQNJVCKTNXRFJ-OAHLLOKOSA-N 418.367 4.937 30 1 HJEF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3SCCC(=O)O 87527558 BOJZZBMFGDYFER-WTBIUSKOSA-N 418.599 4.910 30 1 HJEF in-vitro O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(C(c2ccccc2)c2ccccc2)nn1 143186849 JVBVWDDHPADEMX-DTQAZKPQSA-N 410.433 4.720 30 1 HJEF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(C#N)cccc4[nH]3)cc2)c1C 586946968 GTUGYDNDTXLLHQ-UHFFFAOYSA-N 402.479 4.519 30 1 HJEF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(N(C)c2ccc(C#N)cc2)cc1 963610425 PNTDMGZEVSEEMY-MRDQGFSESA-N 413.521 4.967 30 1 HJEF N#Cc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2[C@H]3Cc2ccccc2)cc1 203467996 YAIIMLKCNINXPF-WRUQEBNYSA-N 415.537 4.981 30 3 HJEF O=C1C(Nc2ccc(Cl)c(Cl)c2)=C(Cl)C(=O)c2[nH]c(-c3ccncc3)nc21 40847375 APQNMBQKRIBVSR-UHFFFAOYSA-N 419.655 4.720 30 1 HJEF C=C(C)c1cccc(N2CCN(C(=O)c3oc(C)nc3-c3ccccc3F)CC2)c1 103291387 YDBDPWJSHULHCX-UHFFFAOYSA-N 405.473 4.785 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1 587904835 YXPUWRUJRFSGJN-UHFFFAOYSA-N 412.873 4.719 30 1 HJEF COC(=O)[C@@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356307520 ZNLPDEMJRKLCNE-GBCOPCIBSA-N 402.575 4.695 30 1 HJEF C[C@@H](COC(=O)c1ccc2ccccc2c1O)CC1=C(O)C(=O)c2ccccc2C1=O 28458771 YYLIDBMWIVOWLX-CQSZACIVSA-N 416.429 4.620 30 1 HJEF C#CCn1c(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587579722 VYUXEDGELZEPTH-OZXSUGGESA-N 409.441 4.991 30 1 HJEF COc1ccc(CNc2nnc(N3CC=CCC3)c3ccc(C#N)cc23)cc1Cl 13834361 MOBLCRUCOTWZAS-UHFFFAOYSA-N 405.889 4.542 30 1 HJEF C=CC(C)(C)c1cc(OC)c(OC)cc1-c1coc2cc(OC)cc(OC)c2c1=O 38209819 AAXMSKLPUMPSGN-UHFFFAOYSA-N 410.466 4.958 30 1 HJEF biogenic COc1ccc(/C=C/C(=O)c2ccc(OC[C@H]3CS3)cc2OC[C@H]2CS2)cc1 66251721 BJHGKLKPMOYJOV-JTLJLFLBSA-N 414.548 4.580 30 1 HJEF COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](/C=C\C(F)(F)F)C2(C)C)c(F)c1F 114741042 BKACAEJQMLLGAV-KWKBKKAHSA-N 414.317 4.823 30 1 HJEF in-vitro C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1C(=O)OC[C@H](CO)OC(C)=O 142451080 BJVNBLJKTOARRJ-RLBPEOPASA-N 420.590 4.669 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccnc(Cl)c3Br)nc2c1 586978901 BXDMLNGVPDDDRO-UHFFFAOYSA-N 412.472 4.675 30 1 HJEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]2(C)[C@@H]1[C@H](C)C=O 2356339102 GLICCCSLJVUODG-VGHYCZFTSA-N 412.570 4.757 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]312 2356483768 XFUBUZVUVBUANS-WMZURKAQSA-N 410.554 4.879 30 1 HJEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4c(O)cc(O)c(OC)c4oc13)C=CC(C)(C)O2 14584519 VLWLCJQBHWLTST-UHFFFAOYSA-N 424.449 4.719 30 1 HJEF biogenic,in-vitro CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3ccccc3)nc2)c1 96903445 RKHFQOOMHRJYJM-OGLMXYFKSA-N 411.465 4.557 30 1 HJEF Cc1ccc(/C=C/C(=O)c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)cc1C 169312729 ZOCVFPJRXRJONC-IZZDOVSWSA-N 405.454 4.692 30 1 HJEF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587147382 PDEYDEVTPJXPCY-UHFFFAOYSA-N 422.803 4.663 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(Br)c1 587899289 AJLREDAUJRYVCB-UHFFFAOYSA-N 416.496 4.979 30 1 HJEF Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1ccc(C#CC(C)(C)O)s1 962369340 CXQHQCYRFNNEDZ-QHCPKHFHSA-N 410.608 4.592 30 1 HJEF CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@@](C)(CCC=C(C)C)[C@H]1C=COC(=O)C=C(C)C 2356574590 FUJYXGPHSQJMJL-WRALFONMSA-N 416.558 4.865 30 1 HJEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C(C)=CC 2356662707 CSECYHNWAWCJBQ-ZELDSHEUSA-N 416.558 4.643 30 1 HJEF CCCCCCCC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 64446919 CEINHJBNLHNROK-UHFFFAOYSA-N 412.438 4.843 30 1 HJEF C=CCN(c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067242 ZHPDTHGVRRVMHL-KRWDZBQOSA-N 422.533 4.712 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C(OC(C)=O)=C(\CCO)COC(C)=O 253634025 MSKHTCCALCTAJR-AJHJPUEQSA-N 406.563 4.938 30 1 HJEF Cc1ccc2c([C@]3(CC#N)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1 587589673 PKRSDABLCYCUFW-DHLKQENFSA-N 410.429 4.953 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncc(Cl)cc12 587888716 REIQHNPKQGVNEC-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 587892119 ZBGHPQGRFOQDLE-UHFFFAOYSA-N 416.226 4.731 30 1 HJEF O=c1c2ccccc2oc2cc(OC[C@H]3CO3)cc(OCCc3ccc(Cl)cc3)c12 1772576050 RFRVJXIRQOJHAM-SFHVURJKSA-N 422.864 4.999 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCOCC2)ccc2[nH]ccc12 45365381 XHHYVFRQYUOODP-HWKANZROSA-N 401.514 4.612 30 1 HJEF N#CC[C@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329700 DCSYRBODZIDVRL-JTHBVZDNSA-N 409.363 4.978 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1cccc(C#N)c1)(c1ccc(Cl)nc1)O2 587378892 FISRMZQAWASBOQ-HSZRJFAPSA-N 403.869 4.601 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H](OC(C)=O)C(=CCO)COC(C)=O 2356589416 XKSHVSAIYAQZDQ-PDDXABJKSA-N 406.563 4.589 30 1 HJEF CCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@H]1C[C@](C)(CC)OC1=O 2356698092 GFAHMHBIJAMPAY-HFMPRLQTSA-N 405.579 4.757 30 1 HJEF N#CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974505 VDMMKENUYLBUEL-UHFFFAOYSA-N 415.935 4.517 30 1 HJEF C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/C(=C)CCNC(=O)OC)n1 17215555 WOVFSYAJXQSJES-JXRPPNMDSA-N 404.576 4.705 30 1 HJEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCSC1)CC2 36479450 VFLISWQYADXVAI-FQEVSTJZSA-N 423.626 4.563 30 1 HJEF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@]21COC(=N)N1 1772617268 FQJNFWHRRHDNQF-VZYOYLOZSA-N 421.928 4.760 30 1 HJEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 1857619270 ZPPBDGWUMMNKPL-UZLBHIALSA-N 402.277 4.759 30 1 HJEF C[C@@H]1CCC[C@@H](/N=C(\O)CNc2ccccc2-c2nc3ccccc3[nH]c2=O)[C@@H]1C 4669166 YRKXIWBDSZTCJM-JFIYKMOQSA-N 404.514 4.783 30 1 HJEF CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 13864732 DUBHNQVGESAENE-KZSXRTHMSA-N 420.638 4.529 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)CC(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12 14586153 IQMQJKCHMGXLEU-GOSISDBHSA-N 422.477 4.580 30 1 HJEF biogenic COc1ccc(OC)c(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)c1 33528516 LOOSKTLCUJKZLV-UHFFFAOYSA-N 410.271 4.649 30 1 HJEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(O)cc2)/C1=C(/O)OCCOC(C)C 103998164 MITMMHCYNOEHNL-HBFAPYFHSA-N 413.514 4.805 30 1 HJEF C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@@H](O)C(=O)[C@H](C)C1 136640011 XPLWHMBNFWWZPU-GEBJWLLGSA-N 422.606 4.995 30 1 HJEF N#Cc1cc(-c2ccnc(Nc3cc(C4CC4)n[nH]3)c2)ccc1OC1CCOCC1 146528966 WSZQEIWUWGBMDJ-UHFFFAOYSA-N 401.470 4.522 30 1 HJEF COc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144137 RFEXWSTZQBVNNA-UHFFFAOYSA-N 422.803 4.663 30 1 HJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@H](C)C=C(C)[C@H](O)[C@@H](C)C=C(C)C(=O)CC 2356677012 CNANVYFHRUYPAQ-JQGPXQCTSA-N 406.607 4.762 30 1 HJEF CCCCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 70450854 BUACOWOGXVQEBF-RTWAWAEBSA-N 408.535 4.947 30 1 HJEF biogenic,in-vitro C/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](O)(CC(C)C)NC1=O 138898868 DNVVVGHIEYBFCF-FODOEJBCSA-N 413.602 4.947 30 1 HJEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccncc1 169704776 FPEGWNIIMWIHDK-UHFFFAOYSA-N 421.460 4.643 30 1 HJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587802419 ROQWBCBNTATWTO-YEJXKQKISA-N 418.306 4.623 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1OC(C)(C)C=C2 14886837 ZAUWPDSVLSOCDG-SFHVURJKSA-N 420.461 4.535 30 1 HJEF biogenic,in-vitro N#CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1Cl 587892718 CYABYGFSFBRCPP-UHFFFAOYSA-N 409.675 4.562 30 1 HJEF C=C1C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H](C(=O)OC)CCC[C@@]2(C)[C@H]1CCC(C)=O 2356786658 SGSIASLSMOMYQB-KVZPGWMESA-N 412.526 4.753 30 1 HJEF CC(C)O/N=C/c1ccc(OCCC2CCN(c3ccc(Cl)nn3)CC2)cc1 3618033 QENWHENEAQYCQP-HZHRSRAPSA-N 402.926 4.574 30 1 HJEF COc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Br)c1O 5126223 VXNSUUMJVMZWNE-QGZVFWFLSA-N 418.287 4.705 30 1 HJEF N#Cc1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1 40936443 OAJVYQPMDRZRHE-UHFFFAOYSA-N 410.456 4.640 30 1 HJEF C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(F)cc1 45338002 ZTKJKYNPWCDJDE-QLQAMPCKSA-N 400.450 4.632 30 1 HJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)C[C@H](C)CC(C)(C)C 82064993 MITSDKAUZNKKBE-JBACZVJFSA-N 415.578 4.798 30 1 HJEF C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)C(=NOCc2ccccc2)C[C@H]1c1ccccc1 254014768 AAQYRNBYIMCLCE-PMOQBDJRSA-N 418.537 4.581 30 1 HJEF CSc1ccc(/C(=N\OCCN2CCOCC2)c2cccc3ccccc23)cc1 299836128 MOUKAIFPJUCTBR-OCOZRVBESA-N 406.551 4.663 30 1 HJEF Cc1c(Br)cnc2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc12 587231611 YVPHBNCEVDBWND-UHFFFAOYSA-N 419.286 4.575 30 1 HJEF C#CCOc1ccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)cc1 587564125 OOUCMXSDKAUOCS-UHFFFAOYSA-N 411.177 4.903 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)c(C#N)c2)N1 587682474 ZILYRROVQCBSGK-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF COc1ccc(Cl)cc1C#Cc1nc(C)c(Br)cc1Br 587910899 XZYNKRQLNHRLHT-UHFFFAOYSA-N 415.512 4.977 30 1 HJEF CCN1C(=O)/C(=C\c2ccc(C#Cc3cc(Cl)ccc3OC)o2)SC1=S 587921431 YJLIHIHWKPFFCE-GZTJUZNOSA-N 403.912 4.563 30 1 HJEF C[C@]1([C@H](C#N)c2c(F)cccc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729381 IBPOJBKBJYPKEN-AZOIQLNYSA-N 410.798 4.647 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13737932 DGKMZDMTSACCSM-XOZDTIMBSA-N 414.634 4.891 30 1 HJEF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@H]1C#Cc1ccccc1 26576732 DGRFYZXGLMGURO-MUTZGBHFSA-N 415.489 4.909 30 1 HJEF CN(c1ccccc1)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12 95605025 KJMLDFCRNLCSHF-UHFFFAOYSA-N 413.502 4.945 30 1 HJEF COc1ccc([C@]23Cc4ccccc4[C@@H](O2)C2=C(O3)C(=O)c3ccccc3C2=O)cc1 102849773 FRGJDEVZQFMGDX-AOYPEHQESA-N 410.425 4.526 30 1 HJEF Cc1cccc(Cl)c1Nc1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118356502 YKUSDXOTMURRHA-UHFFFAOYSA-N 417.937 4.920 30 1 HJEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C=C\c3ccc(O)cc3)[C@@H]2C1 238733558 MFDYZZOJAFLPGU-KLTLQFHNSA-N 410.510 4.821 30 1 HJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]3C[C@@H]3CC(C)=CC(=O)[C@H]32)C1 263611923 XQNWOIOMJJWHCN-RKZBOWMLSA-N 412.570 4.901 30 1 HJEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1Cl 473198564 OGCDZVORUDDFSW-UHFFFAOYSA-N 417.849 4.647 30 1 HJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cccc(F)c1C#N 961779621 UOFIFQBJCQTMOS-JOCHJYFZSA-N 407.489 4.938 30 1 HJEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1 1857629829 OPMLQYXLKVQHRW-FSVHMREBSA-N 418.320 4.992 30 1 HJEF COc1ccc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC 1857765518 PBLBDHMOTVYVRV-GDAWTGGTSA-N 424.493 4.950 30 1 HJEF Cc1csc(-c2cc(-c3ccc(C#N)cc3)c3n(c2=O)CCCc2ccncc2-3)n1 29407051 QQKKCXYUPJTQBC-UHFFFAOYSA-N 410.502 4.827 30 1 HJEF CCc1ccc(Oc2ccc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)cn2)cc1 72183466 JSSQQLNDPSCNCE-PNHLSOANSA-N 420.488 4.533 30 1 HJEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1OC 96915226 IRWWPTYUGXLDLV-UHFFFAOYSA-N 423.904 4.675 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)/C=C/C=C(C)C)[C@@H]1CC(=O)NCCS(=O)(=O)O 238789710 UXCHMBHXDPYTLR-OQGQCPMLSA-N 423.619 4.682 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(Br)cc2)N1 587677724 INLUHCIACLEOBA-QGHHPUGFSA-N 424.111 4.652 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=CC(=O)c1ccccc12 587705005 LQWVKRLTNVSPAE-APBUJDDRSA-N 406.682 4.685 30 1 HJEF CCCCc1[nH]nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885866 VSWCDQNKXSPCFA-UHFFFAOYSA-N 414.336 4.923 30 1 HJEF CC(C)C[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 1857556712 KLOWARUQPQJIBI-PCCBWWKXSA-N 417.475 4.545 30 1 HJEF O=C(/C=C/c1cccnc1)c1ccc(OCCCSC(=S)N2CCCC2)cc1 1857619638 MBMZJJOXPFNZQA-IZZDOVSWSA-N 412.580 4.861 30 1 HJEF C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C\C(=C)CCNC(=O)OC)n1 14611714 WOVFSYAJXQSJES-BFJIOXTGSA-N 404.576 4.705 30 1 HJEF COCCOc1cc(-c2cncc(C#N)c2Nc2ccc3cc[nH]c3c2)ccc1OC 40874997 GPPFOSUKEIOMGW-UHFFFAOYSA-N 414.465 4.879 30 1 HJEF Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@H]3c1cc(Cl)ccc1Cl 45257559 REVWRGKPRYXPFY-JTQLQIEISA-N 403.294 4.840 30 1 HJEF Cc1cccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1 68575125 OWUPGPIZPYOUIV-VIFPVBQESA-N 419.190 4.969 30 1 HJEF biogenic C[n+]1c(C#CCOc2cccc(Cl)c2)cccc1C#CCOc1cccc(Cl)c1 95581882 ZLOUOWPNYQSSLK-UHFFFAOYSA-N 423.319 4.679 30 1 HJEF C=C(C)C(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@H]1C 238735622 OSUQJZPFCHSPCR-NJKKESABSA-N 414.498 4.875 30 1 HJEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1 587068552 AXFHUPCYKHVIKS-XMXILSIWSA-N 409.280 4.769 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1N1CCCC1 587878457 FISKFLVECJHGNT-UHFFFAOYSA-N 421.755 4.957 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCC(F)(F)F)c1 587893135 UKVIQXHKTWEAST-UHFFFAOYSA-N 416.226 4.645 30 1 HJEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](COC(C)=O)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12 2356449636 SQVKCVQCOZWIKT-TWDDROGUSA-N 404.547 4.797 30 1 HJEF CC1=C(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2ccc(C#N)o2)CCCC1 29047308 RRGPLDUPAOYUBR-UHFFFAOYSA-N 404.514 4.503 30 1 HJEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1cccc([N+](=O)[O-])c1 29489778 LSUSLUJWVGXXRG-QGZVFWFLSA-N 413.528 4.517 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(C=O)cc(O)c1OS(=O)(=O)O 31708529 HEFPFRHSKUYNLS-LDQIIQMXSA-N 422.543 4.728 30 1 HJEF biogenic C[C@H]1CN(Cc2cccc(C#N)c2)CCN1c1ccc(NC(=O)c2cccs2)cc1 45195978 BVSKDPOEQPNAKP-SFHVURJKSA-N 416.550 4.583 30 1 HJEF CC(C)=CC(=O)OC[C@@]1(C)C[C@H](O)C[C@@]2(C)C1=CC=C1C=C(C(C)C)C(=O)C(O)=C12 86004315 APPJPEJTKDRCAB-AJHZIAPWSA-N 412.526 4.507 30 1 HJEF CC(=O)O[C@H]1C/C(C)=C/C(=O)C[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 101691806 OILXFXJGVWFWDN-PDSQJYMMSA-N 404.547 4.794 30 1 HJEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(O)cc2)/C1=C(/O)OCCOC(C)C 103998172 MITMMHCYNOEHNL-HWNIBJRTSA-N 413.514 4.805 30 1 HJEF Cc1nc2cc(Cl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1 587889474 XFOBYYGHIQWQSZ-UHFFFAOYSA-N 406.700 4.542 30 1 HJEF CC(=O)O[C@@H]1CC(C)=CC(=O)C[C@H](C)C=C[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 2356573472 OILXFXJGVWFWDN-FDRMYILVSA-N 404.547 4.794 30 1 HJEF CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(C)n(-c3ccccc3)c1=O)O2 36379227 KGQUXFRSLUUCHW-AZGAKELHSA-N 412.489 4.959 30 1 HJEF C[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 40896938 YHSVWWIRWSQOCO-FOIQADDNSA-N 404.963 4.644 30 1 HJEF CNC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1 45386091 GDEWTWLRSSWVEX-HWKANZROSA-N 414.557 4.574 30 1 HJEF CN(C)CCN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 102055609 VABUOWYCOMPPCG-HJOGWXRNSA-N 411.977 4.990 30 1 HJEF N#Cc1cc(Br)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1 587084723 FQANVQKUDNADEN-UHFFFAOYSA-N 410.662 4.974 30 1 HJEF N#CC[C@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332432 QSIMJQZPGZYJCI-RBBKRZOGSA-N 408.816 4.748 30 1 HJEF C#CCOc1cccc(Cl)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587695844 SGCDMWPJZYVFSQ-JEOXALJRSA-N 408.698 4.877 30 1 HJEF C=C(CC)C(=O)c1ccc(OCC(=O)NCCc2ccccc2)c(Cl)c1Cl 1772605895 LGTOMYDOXFEBBN-UHFFFAOYSA-N 406.309 4.880 30 1 HJEF COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)C[C@H](O)C=C(C)C)=C(C)C1=O 2356334363 FGNQCSVHEUANOF-LJQANCHMSA-N 402.531 4.739 30 1 HJEF C[C@@H]1C[C@@H]2O[C@@]23[C@H](C)[C@@H]2[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]42C)N3C1 2356698902 UGAJCJIZYPKGTJ-FDQYWGNSSA-N 407.598 4.976 30 1 HJEF C[C@H](NC(=O)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1 28361031 NLTZVZNVDCUUFP-AWEZNQCLSA-N 420.419 4.971 30 1 HJEF O=C1C(Sc2ccc(F)cc2)=C(Sc2ccc(F)cc2)C(=O)c2ncncc21 73219136 TXROTXZRIFHIBP-UHFFFAOYSA-N 412.442 4.930 30 1 HJEF C=C1[C@@H]2[C@H]3CC[C@]2(C)[C@@H](OC(=O)CC)C[C@H]1C[C@@H](O)/C(C)=C/C[C@H](OC(C)=O)[C@H]3C 238755550 XTMOFLWTKKKLJA-UTNZVCRHSA-N 418.574 4.586 30 1 HJEF Cc1sc2c(c1C)CCN[C@@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1 963018510 GMXVUIKBUVNVQU-QFIPXVFZSA-N 401.356 4.986 30 1 HJEF C[C@H]1OC(=O)N([C@H]2CC[C@H](n3c(O)nc4cc(C#N)ccc43)CC2)[C@H]1c1ccccc1 1772634103 ZSCVVYPFMRFKJU-CIVUBGFFSA-N 416.481 4.679 30 1 HJEF Cc1ccc(-c2cc3cccc(C#Cc4nn(C(C)C)c5ncnc(N)c45)c3cn2)cc1 1857768552 LXGZJDLUVGLRMJ-UHFFFAOYSA-N 418.504 4.913 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356589327 DVKPQUODMCSSOH-WIALBUEPSA-N 414.542 4.570 30 1 HJEF CC(=O)C1=CC[C@H](c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1 35817096 RPWWAFAAGSYAJV-XMMPIXPASA-N 405.519 4.799 30 3 HJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1 13525699 XPAAQZAJSPETQO-RUZDIDTESA-N 415.581 4.860 30 1 HJEF O=C1CCCc2nc(-c3ccsc3)c3c(c21)C(=O)C=C(Nc1ccccc1)C3=O 101900078 COYADXMNIQIWFN-UHFFFAOYSA-N 400.459 4.704 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cccc(C(=O)O)c12 587888664 PZMBRHPBXAERJT-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF CCCCCCCCCC(=O)C[C@@H]1C2=COC(C[C@H](C)O)=CC2=CC(=O)[C@]1(C)O 653710195 KWLPMOKGFOGTQX-VXWZWFMZSA-N 404.547 4.532 30 1 HJEF biogenic CCOC(=O)CCCCC[C@@]1(c2ccc(C#N)cc2)NCCc2cc(C)c(F)cc21 962089123 GCHCXBMPQIRBTQ-VWLOTQADSA-N 408.517 4.909 30 1 HJEF C[C@]1([C@@H](C#N)c2c(F)cccc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729375 IBPOJBKBJYPKEN-AXHNFQJDSA-N 410.798 4.647 30 1 HJEF CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1 40791409 JAOVUSAPWITPQH-LSDHHAIUSA-N 406.251 4.712 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(C(=O)OC)cc1 103993236 MDHOHCPFMWLNGV-FQEVSTJZSA-N 409.482 4.647 30 1 HJEF C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 145318561 JKFZMIQMKFWJAY-IAYXMBMJSA-N 410.598 4.848 30 1 HJEF CCCCCCCCCCC[C@H]1C[C@H](O)C[C@]2(CC[C@@]3(C=CC(=O)C[C@H]3O)O2)O1 238746704 UCHTYCSZOBNTBG-QJUOVVKFSA-N 408.579 4.583 30 1 HJEF COc1ccc(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c(O)c2)cc1OC 587927217 PORWPYJAMHZBDE-UHFFFAOYSA-N 406.829 4.540 30 1 HJEF C=C1CCCC(C)(C)[C@H]1Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 1857552178 LJWKSIGHUVPHHH-HNNXBMFYSA-N 410.466 4.997 30 1 HJEF C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)O[C@@H]3O)O[C@@H]2O)CCC[C@H]1C 2356708927 IFOBOXQQSZZOFG-WIOLZNRFSA-N 416.558 4.711 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)cc2occ(-c3ccc4c(c3)C=CC(C)(C)O4)c(=O)c2c1O 14558341 YDQPDHDXNCTFFH-SFHVURJKSA-N 420.461 4.535 30 1 HJEF biogenic C=C[C@@](C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2 31169283 JSGVRMXIAILPPO-CONUGEHTSA-N 406.563 4.730 30 1 HJEF in-vitro CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@@H]1c1ccccc1 40937202 XBHXSAHQEWDVMH-QUCCMNQESA-N 414.299 4.681 30 1 HJEF N/C(=N\O)C1(C(=O)Nc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1 142105692 HHNJMWDZMKJIOI-UHFFFAOYSA-N 415.578 4.852 30 1 HJEF Cc1nc(S)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379704 ZQEZCVQBDBFDRS-NFBKMPQASA-N 420.465 4.669 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc3cccnc3s2)N1 587859059 VFUCUGNTNJWGSY-WYRIXSBYSA-N 416.319 4.889 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)n1 587910477 CQOJITUGLMFMHR-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(Br)ncc(Br)c1C 587910605 JWGIPOIOZLPAQK-UHFFFAOYSA-N 415.512 4.977 30 1 HJEF CCCCCCCCCC[C@@H](N)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1 64559220 YHAMNTJDHADVNT-XMMPIXPASA-N 420.662 4.901 30 1 HJEF O/N=C/c1ncc(CCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O 169310263 YESOUOMKYRFENI-JVWAILMASA-N 404.514 4.847 30 1 HJEF N#Cc1cc2nc(-c3cnc(N)nc3-c3ccccc3Cl)[nH]c2cc1C(F)(F)F 587061755 YGMVRSLMTWZSSK-UHFFFAOYSA-N 414.778 4.813 30 1 HJEF O=[N+]([O-])c1cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2cc1F 587092015 QJRWZENOWACGMP-UHFFFAOYSA-N 424.232 4.632 30 1 HJEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(C)(C)C 587205783 UEQNDMJYBUPLLV-HNNXBMFYSA-N 410.440 4.935 30 1 HJEF COc1cc(C#N)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334513 IGXUYAFXRRCENW-LADGPHEKSA-N 403.409 4.686 30 1 HJEF C[C@H](C#N)C[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568460 LXROIADVSNNOHF-HXKVFGNASA-N 403.409 4.938 30 1 HJEF COc1cc(C#N)ccc1OCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587731104 HIKPKWSPFAAMPC-KZULUSFZSA-N 419.294 4.513 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccnc3ccccc23)N1 587778406 MWJKNXWSUFXMAI-LAECCNGNSA-N 413.290 4.694 30 1 HJEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772590048 IMMGQJNEYBYSDN-XDHUDOTRSA-N 421.516 4.593 30 1 HJEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1 22449788 WFPXBWXHINFFNA-AREMUKBSSA-N 423.576 4.720 30 1 HJEF FC(F)(F)c1cc([C@H]2O[C@@H]2[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 29552727 ULQXWFRAVJRTJG-TVFCKZIOSA-N 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C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 1857553083 WGXKAVHGVFLNAV-YZGOOUTISA-N 422.477 4.783 30 1 HJEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)NC)=CC[C@H]4[C@@H]3CC[C@H]2C1=O 2356596387 HLFDVQQWQVJZDT-QJEGWCJQSA-N 424.629 4.929 30 1 HJEF CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)cc1 13559385 DMXFGVSTNVNKJF-UHFFFAOYSA-N 410.535 4.994 30 1 HJEF N#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1 14962519 LPFSLLFZNNAVHL-NRFANRHFSA-N 419.488 4.599 30 1 HJEF O=C(CCCCCCN(c1ccccn1)c1ccc(OCc2ccccc2)cn1)NO 141431506 SQJGJTWESUXCFD-UHFFFAOYSA-N 420.513 4.650 30 1 HJEF C=C(C)CCC[C@]1(C)C2=C(CC[C@H]1C)[C@@]1(C)CC[C@H]2[C@@](O)(C2=CC(=O)O[C@H]2O)C1 253668225 YGALYQIVVXZQJN-SEEDGMDISA-N 400.559 4.818 30 1 HJEF C#CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587345759 GNMITSGGNDCDMV-NOZRDPDXSA-N 402.421 4.818 30 1 HJEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1ccccc1)CC2=O 587474988 JJDMTVRVIWLZTQ-JOCHJYFZSA-N 401.466 4.828 30 1 HJEF CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2Cl)c1Cl 1857650181 CFZWAUYGHNQGRA-LSHDLFTRSA-N 422.316 4.674 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C=C(C)C)[C@H]1OC(=O)C(C)=CC 2356482792 UNJLGZXKJQZIHO-QKONXSQWSA-N 416.558 4.960 30 1 HJEF C=C(c1cc(OC(C)=O)c(C)c(OC)c1O)[C@@H](CC=C(C)C)OC(=O)C(C)=CC 2356656697 XUOMAOIGAZQMCP-LJQANCHMSA-N 402.487 4.882 30 1 HJEF N#Cc1ccc(-c2nnc([C@@H](Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1 95598023 JYEINVMDMDTEON-HXUWFJFHSA-N 424.485 4.817 30 1 HJEF O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1 101450260 GNVREJXAWPHIJN-UHFFFAOYSA-N 402.457 4.735 30 1 HJEF N#Cc1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1 118598969 YJGXHNXYHSBYDO-OAQYLSRUSA-N 403.507 4.814 30 1 HJEF C=C(C)[C@H](O)CC/C(C)=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 223904747 NCHZAFAGBAEJJJ-JWQLVPIWSA-N 408.494 4.906 30 1 HJEF CCOC(=O)Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587089865 DQHXZVKFAGGRPT-UHFFFAOYSA-N 422.247 4.593 30 1 HJEF N#CC[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328718 CBMBKHJUJAFDOS-GMAHTHKFSA-N 409.363 4.978 30 1 HJEF Cn1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587579724 WAMCTCNNMHEOIN-DHLKQENFSA-N 410.429 4.655 30 1 HJEF COc1cc(C#N)ccc1OCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587731720 JLKFXUMMMYLXFQ-WBMJQRKESA-N 419.294 4.513 30 1 HJEF C[C@@H](c1ccccc1)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587886049 ZBVJJXOVXGDMBH-INIZCTEOSA-N 412.320 4.510 30 1 HJEF C[C@H]1CCc2cc(-c3ncccc3C#N)ccc2N1C(=O)c1cc(Cl)c(O)cc1O 653672753 WHGYCNIXXDEKMI-ZDUSSCGKSA-N 419.868 4.666 30 1 HJEF C=C(C(=O)OCCCC)[C@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1 1857535157 CEGRMYLOAWTYSA-ZXHYAQOVSA-N 406.563 4.670 30 1 HJEF O=C1CCCC2=C1[C@@H](c1cn(-c3ccc(O)cc3)nn1)c1c(ccc3ccccc13)O2 1857632425 SKYIYEJOHKKAGA-DEOSSOPVSA-N 409.445 4.658 30 1 HJEF O=C(O)CCC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 6579538 UECQXOIMGNNVPE-HSZRJFAPSA-N 412.507 4.829 30 1 HJEF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(/C(O)=N/CCC3=CCCCC3)c2)C1 6919242 IJQUWSSIHPETJM-CALCHBBNSA-N 422.566 4.687 30 1 HJEF C=C1CC=C[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@@H](OC(C)=O)[C@@H]12 15159466 WNLWGGVNWFODGH-DLTYFMDKSA-N 416.514 4.566 30 1 HJEF biogenic N#Cc1cccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1 73417855 VWFPRYGEZITHRU-OAQYLSRUSA-N 410.864 4.625 30 1 HJEF N#Cc1ccc(-c2scc3c2CC(=O)OC32CCN(Cc3ccccc3)CC2)cc1 95603978 QWYGBHRPVBNOCZ-UHFFFAOYSA-N 414.530 4.877 30 1 HJEF COc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 96922620 FXZPNYHMAIBNOF-HYARGMPZSA-N 422.466 4.716 30 1 HJEF C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)[C@H]3C(C)=CC(=O)[C@@H]2[C@H]3C(C)(C)[C@@H]1OC(=O)/C(C)=C\C 238763513 BIVCQGLUAJLXHM-KONTWJDCSA-N 414.542 4.570 30 1 HJEF C=CCc1ccc(OCc2cn(-c3ccc(C(=O)c4ccccc4)cc3)nn2)c(O)c1 299863821 LPPXRHSFJVOAHS-UHFFFAOYSA-N 411.461 4.511 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc(Br)cc1Br 587910522 FUMPSEGQFAZCTO-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356680592 NFWZXVSKNLGGCD-HSHCVJBZSA-N 416.558 4.650 30 1 HJEF CN1CCCN(Cc2cccc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)c2)CC1 45167163 LXDHJVOGOBWCKM-UHFFFAOYSA-N 424.548 4.615 30 1 HJEF COc1ccc(/C=C/C(=O)/C(C)=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 101643479 CQBXDAPYUFNDGT-QDUGDBSPSA-N 410.466 4.849 30 1 HJEF C=CC/C(C(=O)/C=C/c1ccc(O)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1 101651651 NHSHXWPEKAYQPY-YMASAERZSA-N 408.450 4.799 30 1 HJEF CC[C@H](C)/C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1 238785958 SPBQVEOEFQCPDM-IZILAKHQSA-N 416.901 4.690 30 1 HJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3C[C@@H]3CC(C)=CC(=O)[C@H]32)C1 263611922 XQNWOIOMJJWHCN-IEMUWTBPSA-N 412.570 4.901 30 1 HJEF Cc1sc2c(c1C)CCN[C@@]21CC(C)(C)CC(=O)/C1=C/Nc1ccc2c(c1)OCO2 963018175 FDRZBNMBCJTHOY-ZBNYWDMLSA-N 424.566 4.820 30 1 HJEF C#C[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](OC(C)=O)CC[C@H]34)[C@@]2(C)C[C@@H]1OC(C)=O 2356390406 BANSTEIUNHFJQD-RRYSYGJJSA-N 400.559 4.752 30 1 HJEF COc1cc(Oc2ccc(C#N)c(C(F)(F)F)c2)ccc1/C=C1\SC(=O)NC1=O 66073677 OFHMHEXLLMJZTE-SOFYXZRVSA-N 420.368 4.702 30 1 HJEF CCCC[C@@]12Cc3cc(OC)c(OC)cc3[C@H](O1)C1=C(O2)C(=O)c2ccccc2C1=O 102818824 WCAXQALNVCHPAJ-UKILVPOCSA-N 420.461 4.568 30 1 HJEF C=C(CN(C)C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587190261 JDBLVTWHVDCTQM-UHFFFAOYSA-N 406.383 4.548 30 1 HJEF Cc1ccc(-c2n[nH]cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587888960 UOKOVYQPTRFCPN-UHFFFAOYSA-N 412.320 4.711 30 1 HJEF COc1cccc2cc3c(nc12)[C@@]1(NCC3)/C(=C\c2ccco2)C(=O)c2ccccc21 963031065 HCOCQMZLEVFZJV-JTOKTMFQSA-N 408.457 4.506 30 1 HJEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)SC(=O)C(C)C)C2=O 40914369 SGZRAAAQRWDBQH-GOSISDBHSA-N 402.512 4.650 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2C#N)N1 587678072 JHYKHUBNZOVINZ-XLFHBGCDSA-N 424.111 4.846 30 1 HJEF C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O 587806631 KNTIAPDIEHEUAL-JEOXALJRSA-N 406.295 4.655 30 1 HJEF C=CCOc1ccc(OCC=C)n1-c1c(Br)cccc1-c1cnn(C)c1 587935656 PDLBKNGWXTZECN-UHFFFAOYSA-N 414.303 4.770 30 1 HJEF N=C(N/N=C/c1c(Cl)cccc1Cl)N/N=C/c1c(Cl)cccc1Cl 653731234 QIOLLCURFVBBTH-KVJLFNRQSA-N 403.100 4.782 30 1 HJEF O=C1C(N2CCCC2)=C(Cl)[C@@]2(c3ccc(F)cc3C[C@H]3CCCN32)c2ccccc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c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]12 40896216 WIZSEOVKPIAUIS-AUSIDOKSSA-N 412.482 4.735 30 1 HJEF in-vivo CC(=O)O[C@@H]1O[C@H](OC(C)=O)C/C1=C/C[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]21CO1 103291010 PUYSRPOTFNSFGW-IPTAPDCXSA-N 420.546 4.513 30 1 HJEF C=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](OC(C)=O)/C=C(\COC(C)=O)CC[C@H]1O 169317652 WQNIEVFAUJDIHE-KZFQDKKCSA-N 404.547 4.818 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2c1 587154466 PMQWJUYRPCHQOJ-UHFFFAOYSA-N 420.831 4.912 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cn(C)c3ccccc23)N1 587756746 LVJWMARODPHQNQ-YEJXKQKISA-N 412.306 4.771 30 1 HJEF C=C(C)C(=O)OCCOc1ccc(O)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587946844 ZDLROPDOEVKURA-IBGZPJMESA-N 413.445 4.646 30 1 HJEF N#C[C@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@H]1c1ccccc1[N+](=O)[O-] 1857620569 NOWYQJMZYIKQKU-UYAOXDASSA-N 422.238 4.907 30 1 HJEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1 13802141 MLFZLSSXKIXWMH-SFHVURJKSA-N 413.905 4.619 30 1 HJEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(C(C)=O)cc1 29487393 QKVMNNKXIREOCC-LJQANCHMSA-N 410.568 4.811 30 1 HJEF C/C(O)=N/S(=O)(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 96914471 NIKSANWKFYZCHL-UHFFFAOYSA-N 403.463 4.629 30 1 HJEF CCCCCCCN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143463288 LQRSHHQHLCPOTI-OUKQBFOZSA-N 414.594 4.943 30 1 HJEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@H](C(C)C)CC[C@](C)(O)[C@H]1O2 238768400 QNFHIVKGSJTPDD-GXNIJBQLSA-N 422.521 4.959 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)cc2Br)N1 587678221 NSLWRJUGTPKKRH-XYZCENFISA-N 424.111 4.846 30 1 HJEF CC(C)=C1NCCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884354 JLGHHXDOKNZRMM-UHFFFAOYSA-N 413.348 4.600 30 1 HJEF N[C@H](c1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884621 OPJXFSWIDCYNDS-XMMPIXPASA-N 423.343 4.752 30 1 HJEF CCn1c(C)nc2cc(C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F)ccc21 3163629 NAFPTYUFWLVVOI-UHFFFAOYSA-N 418.284 4.691 30 3 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 61389490 ZXHLDNILIVGKPC-QTZKCKICSA-N 422.521 4.795 30 3 HJEF in-vitro C[C@@H](/N=C(\O)[C@@H](C)N1Cc2ccc(-c3cccc(F)c3)nc2C1=O)c1ccccc1 82083899 MZQKLNMHAMYFFZ-HZPDHXFCSA-N 403.457 4.950 30 1 HJEF CC(C)c1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473194507 PYWIKPJBJSQJMG-UHFFFAOYSA-N 411.458 4.809 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCCC#N)c2)N1 587732089 KSOZYRHKVLGBSB-ZUOKHONESA-N 403.295 4.894 30 1 HJEF Cc1sc2c(c1C)CCN[C@]21CC(C)(C)CC(=O)/C1=C\Nc1ccc2c(c1)OCO2 963018172 FDRZBNMBCJTHOY-KAAOTHNJSA-N 424.566 4.820 30 1 HJEF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 29401245 BJELSCHUTSHMDO-ZHYRCANASA-N 414.567 4.628 30 1 HJEF N#Cc1cccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1 73417854 VWFPRYGEZITHRU-NRFANRHFSA-N 410.864 4.625 30 1 HJEF C=C1CC[C@H]2[C@](C)(/C=C/C=C(C)C)CCC[C@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O 84713204 UXCHMBHXDPYTLR-XSCVLCFQSA-N 423.619 4.682 30 1 HJEF Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1 96271606 OIMKZEHROMCQGF-UHFFFAOYSA-N 413.886 4.817 30 1 HJEF N#CC[C@@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332438 QSIMJQZPGZYJCI-UNMCSNQZSA-N 408.816 4.748 30 1 HJEF COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)(c1cccc(Cl)c1)[C@@H](C2)C3=O 587417626 DGSYVBVXXAFIHF-GBXCKJPGSA-N 401.849 4.911 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(C)CCC#N)cc2)N1 587740893 LKFGHDSOBLDECD-XCLFUZPHSA-N 402.311 4.562 30 1 HJEF C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587804406 ZFVWMSMEGMTXKW-ODXCJYRJSA-N 406.295 4.785 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(-c2ccccc2)s1 587898933 PVZPXZACOIJRDC-UHFFFAOYSA-N 401.318 4.827 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1Br 587910802 SYRHHKKWSRBUAB-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF N#Cc1ccc(-n2ncc3c(C(=O)NCc4cccc(C(F)(F)F)c4)cccc32)cc1 1857542457 BKOGWMRYJJLEKD-UHFFFAOYSA-N 420.394 4.846 30 1 HJEF CC[C@@H](C)N=C(N)c1ccc(Nc2nc3ccc(C(=N)N[C@H](C)CC)cc3[nH]2)cc1 1857627606 XOHWWSKXQGBLHS-HUUCEWRRSA-N 405.550 4.524 30 1 HJEF CCCCCCCCCCCCCCCCC[C@@H](C(=O)O)C(O)(C(=O)O)C(=O)O 2356457505 RNDGWJPDOHOGCX-SFHVURJKSA-N 416.555 4.849 30 1 HJEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@@H]5O[C@@H]5[C@H](OC(=O)[C@H](C)CC)[C@@]4(C)[C@@H]2CC[C@H]1C3 2356760219 OYTNEAPSWUPTLE-SSHJQZFISA-N 416.558 4.595 30 1 HJEF CC(C)(CCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1)C(=O)O 13738923 LOHLXZSGVCJFIH-ZGPNMMCTSA-N 419.525 4.979 30 1 HJEF COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Br)cc3)c2cc1OC 28952960 WOFBKUZCCQMZPS-MAUKXSAKSA-N 424.298 4.854 30 1 HJEF CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C#N)cc1 29489861 WUWAHCGEEILXER-XDHOZWIPSA-N 405.523 4.918 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc3cccnc3s2)N1 587859057 VFUCUGNTNJWGSY-NSPYISDASA-N 416.319 4.889 30 1 HJEF CCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894159 CGTRDDXJCDJNKK-UHFFFAOYSA-N 406.284 4.826 30 1 HJEF Cn1cc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(-c2ccc(C#N)cc2)n1 962711912 QGVITRPVQFUXMM-MHECFPHRSA-N 418.541 4.551 30 1 HJEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 2356769494 GPHIDEIQYPAQLK-DENIHFKCSA-N 424.493 4.716 30 1 HJEF CC/C(=N\OCC1CCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28976930 WWXHQKOPTMUVFO-KGENOOAVSA-N 412.861 4.922 30 1 HJEF CC#Cc1cccc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 95571879 YNWCSWFGCSURHN-NFSDUTMWSA-N 411.549 4.841 30 1 HJEF CO[C@@H]1CC[C@H]2[C@@H]3O[C@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 169329771 IWSYWYWEJDKUCG-OCURUUKESA-N 412.570 4.996 30 1 HJEF CCCCCCCCOc1cccc(C(=O)N(C)c2cccc(P(=O)(O)O)c2)c1 261155229 PTAZVGRGKJMJIN-UHFFFAOYSA-N 419.458 4.506 30 1 HJEF Cc1csc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896306 KSHWUUUQODBAHK-UHFFFAOYSA-N 417.155 4.836 30 1 HJEF COc1ccc([C@@H]2NC(=S)N(Cc3ccc(Cl)cc3)C(C)=C2C(C)=O)cc1 199727588 FCFOTCLRZSVTNR-FQEVSTJZSA-N 400.931 4.643 30 3 HJEF CC(=O)Nc1ccccc1-c1cc(-c2cn(CC#N)nc2-c2cc(C)cc(O)c2)ccn1 45285598 WGPZZXKSEVTIAO-UHFFFAOYSA-N 423.476 4.775 30 1 HJEF CC1=C(C2=C(C)C(=O)c3c([nH]c4ccccc34)C2=O)C(=O)c2[nH]c3ccccc3c2C1=O 85853404 FKJFKIPTKQPIFB-UHFFFAOYSA-N 420.424 4.740 30 1 HJEF endogenous,in-man CCc1nc(N2[C@H](CO)[C@H](c3ccccc3-c3ccccc3F)[C@@H]2C#N)sc1C 95668567 ZILKUMNTSIJOTN-BHDDXSALSA-N 407.514 4.677 30 1 HJEF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/OCCCc2ccccc2)cc1 299859466 HYPIGIJOJJXESE-IKUOUCRASA-N 403.478 4.745 30 1 HJEF COC(=O)C1=C(C)N(CC2CC2)/C(=N/Cc2cccc(Cl)c2)N[C@H]1c1ccccc1 15935496 AIJHIWRPSDKAPS-QFIPXVFZSA-N 423.944 4.700 30 3 HJEF Cc1ccc(/C=N/c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1 40917735 OZTSBTBOSNRXHP-UFFVCSGVSA-N 417.523 4.714 30 1 HJEF N#Cc1cc2nc(-c3ccnc(Br)c3Cl)[nH]c2cc1C(F)(F)F 587005587 LXWHCNRNVZWFKJ-UHFFFAOYSA-N 401.573 4.931 30 1 HJEF CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3ccc(C#N)cc3)c1C)CC2=O 587475048 KQEVHTNFRQFMDU-DEOSSOPVSA-N 401.466 4.591 30 1 HJEF Cc1ccc([C@@]2(CC(C#N)C#N)NC3(CC3)Cc3ccc(Br)cc32)cc1 961615535 PDWJAOWPWOBADZ-JOCHJYFZSA-N 406.327 4.733 30 1 HJEF C=C[C@]1(C)CC[C@H]([C@](C)(O)C=C[C@H](OC(C)=O)C(C)(C)OC(C)=O)C[C@H]1C(=C)C 2356554606 SQLYCSPKEXKRPO-QRADPCAZSA-N 406.563 4.752 30 1 HJEF C=C1CCC[C@H]2[C@@](C)(C/C(OC(C)=O)=C(/CO)CCOC(C)=O)[C@@H](C)CC[C@@]12C 29390802 NTWSKJLRFAVVKR-JGZZGWATSA-N 406.563 4.938 30 1 HJEF CC[C@H](C)Nc1ncc(C(=O)N2C[C@H](CC)CC[C@@H]2C)c(-c2ccc(C#N)cc2)n1 82158587 WFYFZLMSYMZSGX-OKZBNKHCSA-N 405.546 4.876 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc3ccccc3n2)N1 587780063 YCBSMECQECYQOB-MEELVIRWSA-N 413.290 4.694 30 1 HJEF CCCCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1 1772641503 MSNAVSBHLLOINA-HFKLEJHBSA-N 423.509 4.684 30 1 HJEF CCCCCCCCCCCCNC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857637975 NECKEQIBNFHBPZ-HSZRJFAPSA-N 422.564 4.955 30 1 HJEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCCC(C)(C)O)O[C@H]12 2356717514 UDCFQVYVEMPFKM-AKFKNWHVSA-N 404.547 4.589 30 1 HJEF C=C(C)C[C@@H]1C[C@@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@H]21 2356790369 FMQJLWAJJLEVQB-BFAKZXGJSA-N 402.126 4.815 30 1 HJEF C=C(C)C[C@@H]1C[C@@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@@H]21 2356790370 FMQJLWAJJLEVQB-MCHKMROASA-N 402.126 4.815 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 3796979 JKFZMIQMKFWJAY-RQJQXFIZSA-N 410.598 4.848 30 1 HJEF investigational COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3F)c2cc1OC 13812965 ZGDAFEZSQVKBGC-UHFFFAOYSA-N 402.223 4.769 30 1 HJEF CC[C@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 13864728 DUBHNQVGESAENE-COLCYSPISA-N 420.638 4.529 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@@]2(C)[C@@H](C)CC[C@@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O1 40632130 PUYSRPOTFNSFGW-QAPAKLQRSA-N 420.546 4.513 30 1 HJEF C=CCc1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1OC 71334636 SZPLCMHNYFLJFM-SOFGYWHQSA-N 403.272 4.797 30 1 HJEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCc1c(F)cccc1F 72185097 IXGYXBRZMISLPV-UHFFFAOYSA-N 413.424 4.703 30 1 HJEF CC1=C2CC(C)(C)/C=C/[C@H](OC(=S)n3ccnc3)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 96928267 ADWXBEOYVOLUQO-TVUAYUSOSA-N 424.566 4.912 30 1 HJEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)C2 299845082 BWRCLYWJGBWWTH-ONRAHDBNSA-N 413.565 4.695 30 1 HJEF C[C@H](Oc1ccc(C#N)cc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341109 WNCAATNFCWCSLA-RKPBBICVSA-N 417.436 4.988 30 1 HJEF CC1(C)CCNc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884854 SPXXLQPCWRIHJI-UHFFFAOYSA-N 401.337 4.797 30 1 HJEF CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)COc1c(C#N)ccc2ccccc12 28124574 KBOKULAHCNTYLU-OAQYLSRUSA-N 413.521 4.543 30 1 HJEF Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(F)c3o2)cc1 45385537 AVTJKFJORLRXQI-UHFFFAOYSA-N 401.397 4.832 30 1 HJEF COCc1c(F)c(F)c(COC(=O)[C@H]2[C@H](/C=C\C(F)(F)F)C2(C)C)c(F)c1F 114742463 BKACAEJQMLLGAV-NRFYAWERSA-N 414.317 4.823 30 1 HJEF in-vitro CCCN(CCC)C(=O)c1cccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1 139432788 WEKICTWJQJVXDX-WFYKWJGLSA-N 419.521 4.909 30 1 HJEF C#CCN(Cc1nc2ccc(C)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193883 UUAUOLPPYJFEIL-UHFFFAOYSA-N 422.488 4.651 30 1 HJEF C[C@@]1(c2ccc([N+](=O)[O-])c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337176 OQDSWXFGWFWJHX-GMAHTHKFSA-N 418.380 4.585 30 1 HJEF C=C[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962679904 UGUFTHTUNKDWKP-OAQYLSRUSA-N 405.416 4.822 30 1 HJEF CCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2CC(C)C 1857654534 JIXGBEWTXLVOIC-LBPRGKRZSA-N 414.498 4.671 30 1 HJEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H](OC(C)=O)C[C@@]1(C)O[C@H]1CCC(C)=C[C@H]2OC(C)=O 2356648747 ORLUWURAOAYJDC-JEBATFBTSA-N 404.547 4.746 30 1 HJEF CCCCCCCCC/C=C1/C[C@](CO)(COC(=O)Cc2ccccc2)OC1=O 34800452 IDPDXTVGSQLZNX-VNSJDZJPSA-N 402.531 4.517 30 1 HJEF CCCO/C(=C\c1ccc(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 38479691 VPEOOMJKXMJVJH-WQRHYEAKSA-N 404.434 4.511 30 1 HJEF O=C(/C=C/c1ccc(CNCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1)NO 72113653 KFKMAKYLZATHBX-CCEZHUSRSA-N 411.505 4.686 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)sc2c1 587899157 UNXLSDAWURQJRH-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF N#Cc1cc(F)c([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(F)c1 962959767 QIHVJJMXYQCNBO-IBGZPJMESA-N 408.370 4.596 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 100982881 RHQMCFCIUWEANS-ICSRJNTNSA-N 400.556 4.533 30 1 HJEF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C(=O)[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 118921462 BEYATHBEVNRVJT-FZDIWRPWSA-N 420.565 4.739 30 1 HJEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2cccc(F)c2)c1 138814923 UEWJAHFWQSXTNG-UHFFFAOYSA-N 412.442 4.946 30 1 HJEF C=C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 207866812 AIWFCANTYRMORD-INIZCTEOSA-N 416.429 4.903 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccnc(Br)c3Cl)nc2c1 587005374 GDTYJAXUIAGYRJ-UHFFFAOYSA-N 412.472 4.675 30 1 HJEF C=CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587804405 ZFVWMSMEGMTXKW-MPBGBICISA-N 406.295 4.785 30 1 HJEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2cccc3ccccc23)C1 1857585755 BLNNEXXJMCLKIR-AZVXTCMLSA-N 402.494 4.654 30 1 HJEF CC1=C2CCc3cc(C(=O)Oc4ccc(C(F)(F)F)cc4)ccc3N2CCC1=O 28349174 JLCMVXYXFDMELP-UHFFFAOYSA-N 401.384 4.924 30 1 HJEF CCCO/C(=C\c1cc(F)c(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 34232428 QGMPLMFZRMTYEK-YVLHZVERSA-N 422.424 4.650 30 1 HJEF O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72185593 TVEPOTGLVICDFP-QGZVFWFLSA-N 403.438 4.678 30 1 HJEF O=c1cc(/C=N\O)c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1 73168213 FFGLMTYTQPOAJQ-QFEZKATASA-N 401.418 4.759 30 1 HJEF CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccccc1)S2 96938459 VEJQQHZOCRXKQO-AVRDEDQJSA-N 411.527 4.634 30 1 HJEF O=C(CCCCCCN(c1ccccn1)c1cc(OCc2ccccc2)ccn1)NO 115763017 HHSNUFVTOCHKST-UHFFFAOYSA-N 420.513 4.650 30 1 HJEF C[C@]12C=CC(=O)C(OC(=O)c3ccccc3)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 118922734 VCYOYFRMYVFYJZ-MMUXUBNZSA-N 402.490 4.824 30 1 HJEF CCCCCCCC[C@H]1CC(=O)[C@H]2Oc3c(OC)ccc4c3[C@@]23CCN(C)[C@@H](C4)[C@H]13 253633291 IOWGUCNCFDJNFD-ZKJNTPHESA-N 411.586 4.910 30 1 HJEF Cc1onc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)c1COc1ccc(Cl)cc1 587075834 LHISZMDVOLBHRF-UHFFFAOYSA-N 400.225 4.679 30 1 HJEF CC1=C2C(=CO[C@H](C)[C@@H]2C)C(O)=C(CC2=C(O)C3=CO[C@H](C)[C@H](C)C3=C(C)C2=O)C1=O 2356633203 PYSNXKMRHPSALF-UOVKNHIHSA-N 424.493 4.677 30 1 HJEF CC(C)=CC(=O)O[C@@H]1C[C@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@@]31C 2356696447 ZNAUUHWDPDKOBW-BKUUHTIASA-N 416.558 4.650 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1 103931451 FTQRGJWYJOUALE-SBIXNHRYSA-N 418.493 4.855 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 253693007 UKNLAUADKFJXMH-RBXCDAQASA-N 411.586 4.622 30 1 HJEF N#CC[C@@]1(c2ccc(Cl)c(Cl)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962773739 XMMCSMJUHFSYTP-AEFFLSMTSA-N 413.226 4.796 30 1 HJEF CCCC(=O)c1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26160337 ORKVRASDIDZRQM-WGDIFIGCSA-N 410.473 4.645 30 1 HJEF COc1cc(CC/C=C/C(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)ccc1O 85597133 BTMQECNGQWCDKI-XBXARRHUSA-N 410.510 4.976 30 1 HJEF biogenic,in-vitro N#Cc1cc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587218278 HSDFPZCOOSXKLB-FQEVSTJZSA-N 420.394 4.973 30 1 HJEF CCCCCC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@@]1(C)[C@@H]2CC(=O)CCCCC 2356674236 ZSFDLWIESMGFDS-ZTCOLXNVSA-N 404.547 4.903 30 1 HJEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356729838 OHRSQSHXRITGEV-JLMWRMLUSA-N 423.553 4.945 30 1 HJEF COc1cccc(/N=C(\O)[C@@H](C)N2Cc3ccc(-c4cccc(F)c4)nc3C2=O)c1 82083746 PVTCNSKCGZOFPO-CQSZACIVSA-N 405.429 4.529 30 1 HJEF C=CC(=C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(COC(C)=O)[C@]2(COC(C)=O)CC[C@H]1C 238747273 TVHBORUAMQYHMZ-TXCSNJEZSA-N 402.531 4.573 30 1 HJEF C[C@]12CC[C@@H]3[C@H](C=CC4=C(OC(=O)c5ccccc5)C(=O)C=C[C@]43C)[C@H]1CCC2=O 299810379 VCYOYFRMYVFYJZ-GRKQCONJSA-N 402.490 4.824 30 1 HJEF CC(C)CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882751 LRFMKAFYBUDGJP-UHFFFAOYSA-N 402.321 4.933 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1Br 587910748 QPXMJTZLBHHSQD-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF CCOC(=O)c1c(C)noc1[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189758 DCNPNMJHOIMTQK-BWKNWUBXSA-N 415.493 4.546 30 1 HJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CCC2=C(C)C(=O)CC[C@@H]21 2356861162 UGGPIHAYEOZYAJ-APJQNUAFSA-N 423.605 4.731 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3nc(Br)ccc3Cl)nc2c1 587005085 MJEIZYXGSOUHBU-UHFFFAOYSA-N 412.472 4.675 30 1 HJEF Cc1c(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029096 HPJZASCMHRJDBU-UHFFFAOYSA-N 415.400 4.603 30 1 HJEF COc1cccc2cc3c(nc12)[C@]1(C=C(B2OC(C)(C)C(C)(C)O2)C[C@H](C)C1)NCC3 963056940 NRKLUMBHIXCSSS-LMKMVOKYSA-N 420.362 4.572 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(C=CC(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 2356451853 TZWDALZQPXBPLH-QHCPKHFHSA-N 408.494 4.688 30 1 HJEF CC1(C)O[C@@H]1C=C[C@@]1(C)C=Cc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1 2356455460 UQVWHSSJADNMTJ-RCZVLFRGSA-N 422.477 4.517 30 1 HJEF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1O[C@@H]14 238744753 VIVYKRVHKWPIER-ASIAAXCCSA-N 418.574 4.663 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]2C)[C@H](OC(=O)C=C(C)C)C1=O 238767818 PRPHOIJGTAGZKE-AYUPDJHESA-N 416.558 4.960 30 1 HJEF COC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2C1=O 587354578 VFGUDGUDOVDGBL-RCZVLFRGSA-N 416.404 4.512 30 1 HJEF N#CC[C@@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553901 BTAHBLSVHSIEHR-UGKGYDQZSA-N 409.800 4.955 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587709309 KSAVMTKPVYAYIX-GPXNAGAYSA-N 412.118 4.996 30 1 HJEF C=CCn1c(C)cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587750629 JFLOIQZMWDFLPW-ASSNKEHSSA-N 416.338 4.884 30 1 HJEF C=CCC[C@@H](C[C@@H]1NCCc2cc3cccc(OC)c3nc21)NC(=O)OC(C)(C)C 963050292 XYFZKXFDCPRCKF-OALUTQOASA-N 411.546 4.680 30 1 HJEF N#CC[C@]1(C2CCCCC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171881 CJEACUWLXRFAHQ-KBXCAEBGSA-N 400.828 4.647 30 1 HJEF C#CCCCn1c2ccccc2c2ccc3c(c21)C(=O)[C@H]1O[C@]1(c1ccccc1)C3=O 1857541272 YLPBEVSVNDWQLU-KAYWLYCHSA-N 405.453 4.881 30 1 HJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CC[C@@]1(C)O[C@H]1Cc1nc(OC)cc(O)c1C 2356438185 VQCXUYLCVXHMED-DVNJHFJZSA-N 401.547 4.660 30 1 HJEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]2(C)[C@@H]2C[C@H](C)[C@H](O)C(=O)[C@@H]2C1 2356504659 ZNWQKMXMQWNIDO-BJJKPCLLSA-N 420.549 4.923 30 1 HJEF COc1ccc(-c2cnc3c(/N=C/O)cc(-c4ccc(N(C)C)cc4)cn23)cc1OC 82078426 WQAFQMXPLSWCCP-UHFFFAOYSA-N 416.481 4.969 30 3 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403514 CKIDATLRUHCUAK-YBEUTXPYSA-N 400.607 4.502 30 1 HJEF CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O 299851168 AJMMRTOLUUTDOI-HEHNFIMWSA-N 421.537 4.999 30 1 HJEF Brc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910618 IVJPKSOGZLTJHP-HXUWFJFHSA-N 405.336 4.975 30 1 HJEF N#Cc1cc(F)ccc1-c1nc2c(Br)cc(OC(F)(F)F)cc2[nH]1 587157525 NUUNMBHDXFKOPR-UHFFFAOYSA-N 400.129 4.902 30 1 HJEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1 587230750 MECHIDCKXAKDNJ-UHFFFAOYSA-N 404.271 4.871 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)ccc2C#N)N1 587678075 JHYKHUBNZOVINZ-XYZCENFISA-N 424.111 4.846 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1Nc1ccccc1 587879982 AIXBHZSKNIGYGW-UHFFFAOYSA-N 410.304 4.842 30 1 HJEF CCCCCCCCCCCCCC[C@H](O)CC(=O)N[C@H](CCCCN)C(=O)O 2356809706 ASEYQCQECHXIFA-LEWJYISDSA-N 414.631 4.527 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4N(C)/C(=N\C)CC[C@@]4(C)[C@@H]3CC[C@]12C 29407927 HPXVQAMDANSTIH-FHDNORMMSA-N 401.639 4.836 30 1 HJEF N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1ccc2c(c1)OCO2 45484496 ZPPMGGQOIFJSMK-UHFFFAOYSA-N 406.854 4.607 30 1 HJEF C=CCN1C(=O)[C@@H]2C3=C(C[C@@H](C)CC3)S[C@H]2N=C1SCC(=O)c1ccccc1 73198348 VVRVDWAMVOTDEA-VHKYSDTDSA-N 412.580 4.750 30 1 HJEF OC1=Nc2ccccc2/C1=N/N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 73259659 ZNYUHXNXWLSFHR-FAWKIMKJSA-N 412.493 4.527 30 1 HJEF CC[C@@H](C)N1C(=O)/C(=C/C(=O)OC)S/C1=N\c1c2ccccc2nc2ccccc12 95562848 IMEWORBNWDRDAC-QNZOHGHXSA-N 419.506 4.806 30 1 HJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 253666990 HYWGXXPXYSEUFQ-ZADIZFFCSA-N 418.530 4.598 30 1 HJEF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CC#N 587338060 PJVDWEPTYCMRJH-NOZRDPDXSA-N 417.436 4.880 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CC(F)(F)F)ccc1F 587892275 FHECSHSCXRTKNF-UHFFFAOYSA-N 418.217 4.948 30 1 HJEF N[C@@H](CC1CC1)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896763 YJIYUSHLGDMQMN-NRFANRHFSA-N 419.327 4.643 30 1 HJEF CCCC/C=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O 28456578 RUOQHXICUXBPJX-MGSCCSBMSA-N 417.502 4.974 30 1 HJEF Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1 45300534 BHFVDPYYTCWKTB-UHFFFAOYSA-N 409.493 4.883 30 1 HJEF C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(=O)O)c2)c1 584905503 NIAYZIDQFFFUTN-UHFFFAOYSA-N 402.878 4.893 30 1 HJEF in-vitro N#Cc1ccc(OCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 587190578 LYBAPJVIOALBNP-UHFFFAOYSA-N 412.165 4.675 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)cc2Br)N1 587678489 NTBOJTYUKAMXJR-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2cccc(C#N)c2)N1 587757826 VZMLFQFRRSDPAR-YEJXKQKISA-N 410.290 4.874 30 1 HJEF COc1nc(-c2ccccc2Cl)cc2[nH]c(-c3c(C#N)c(C(C)(C)C)nn3C)nc12 1772580268 RMXKDZPNBSYURV-UHFFFAOYSA-N 420.904 4.857 30 1 HJEF O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O 1772595805 ZOFSEEJXNLTOSW-MDWZMJQESA-N 420.509 4.873 30 1 HJEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1 40876775 QTKZLZALZMVCJL-FQEVSTJZSA-N 403.526 4.752 30 1 HJEF N#Cc1ccc2c(c1)CN(CCCCNC(=O)c1ccc(-c3ccccc3)cc1)CC2 45302928 KCSLTYZSEFENNW-UHFFFAOYSA-N 409.533 4.794 30 1 HJEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c2ccccc12 66156794 CEHJREUZXNARDW-JAIQZWGSSA-N 402.431 4.836 30 1 HJEF COC(=O)[C@@H]1[C@@H]2CC[C@@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 100816091 KAHCPUIEHXGFFU-AIDWSNFQSA-N 412.533 4.902 30 1 HJEF O/N=C1\c2ccccc2-c2c1c(NCCN1CCCCC1)nc1cc(Cl)ccc21 299820470 CMEJLTMAWFGCKE-HPNDGRJYSA-N 406.917 4.993 30 1 HJEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Br)ccnc2[nH]1 587090176 MYNXKVKRKGMTAS-UHFFFAOYSA-N 416.041 4.645 30 1 HJEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cc(Cl)c(F)cc12 587631808 VKWKXPUPGHNRKJ-SFHVURJKSA-N 422.928 4.838 30 1 HJEF COc1ccc([C@@]2(CCC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587734615 RVHIIELFLKLAEO-ZUOKHONESA-N 403.295 4.678 30 1 HJEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O 587804130 BAKXHJIZYXZYEO-WLRWDXFRSA-N 406.295 4.655 30 1 HJEF O=C1/C(=C/c2cc(C(F)(F)F)c(O)cc2Br)Sc2ncccc21 1857575210 ZDOIRYYBDSJZCW-XGICHPGQSA-N 402.191 4.898 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]1C 2356551205 URRSOXWGRAMYOW-FRPVSPMFSA-N 416.558 4.748 30 1 HJEF Cc1sc2nc(SCC#N)n(-c3ccc(OC(F)(F)F)cc3)c(=O)c2c1C 28949301 PCRSMPXZRNZUTR-UHFFFAOYSA-N 411.430 4.578 30 1 HJEF CO[C@H](C[C@H](CCCCNCc1ccc(Cl)cc1)C(=O)NO)c1ccc(F)cc1 71330049 IKWFBZYPZUBVOL-GHTZIAJQSA-N 422.928 4.638 30 1 HJEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(N(C)C)cc2)/C1=C(/O)OCCOC(C)C 103998023 NHXPEMJAWIYUQP-JDSGXEOOSA-N 412.530 4.529 30 1 HJEF CC(=O)C[C@H]1CC(=O)C(CO)=C[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C 238741315 HQVQHJKGXAFDKQ-HAPUYDDDSA-N 416.558 4.865 30 1 HJEF O=C(O)/C(O)=C/C(=O)c1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1 299838758 NSNOWUGXSKGVKE-IWIPYMOSSA-N 401.462 4.598 30 1 HJEF N#CC[C@@H]1CC2=C(CCC[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)O1 587333385 GFYBWZHFYKWIRM-CUHUQNRHSA-N 405.425 4.770 30 1 HJEF O=C[C@H](c1ccc(O)cc1)[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963817372 MFVYEVLLOXWJFH-ILBGXUMGSA-N 412.489 4.622 30 1 HJEF COc1cc(-c2ccc(C#N)cc2)ccc1N=c1ccnc(Nc2ccc(C#N)cc2)[nH]1 1857539373 PUMHDEZGCLMKIC-UHFFFAOYSA-N 418.460 4.805 30 1 HJEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H]5C(=O)C=C(C)C[C@@H]5C[C@@H]4[C@@H]3CC[C@@H]2C1 254003352 XQNWOIOMJJWHCN-VHFHQBFXSA-N 412.570 4.901 30 3 HJEF C[C@@H](c1ccc(Cl)cc1)N1CCC2(CC1)C(=O)NCN2c1ccc(N=[N+]=[N-])cc1 26498908 DVABHJQRZOXTRV-HNNXBMFYSA-N 410.909 4.771 30 1 HJEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccc(O)cc1 53276717 CKCUYOGJZUNVEK-GJFYNSNLSA-N 404.595 4.989 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710867 UTCKUGLLTNCMEB-QGHHPUGFSA-N 413.212 4.800 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)c2ccccc2)cc1 587883906 DDHMVIVCIGUBRT-DEOSSOPVSA-N 424.327 4.786 30 1 HJEF COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O 653753167 SIUFZJCNNVAMEO-ODPUSEOTSA-N 410.466 4.647 30 1 HJEF CCCCCCC[C@@H](C(=O)O)[C@@H](O)c1cccc2nc3c(C(=O)OC)cccc3nc12 2356326655 XYORNYZVPHCJQE-VGSWGCGISA-N 424.497 4.664 30 1 HJEF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccccc1)S2 96938458 VEJQQHZOCRXKQO-GCJKJVERSA-N 411.527 4.634 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3ccccc3c1)=C\CC[C@@]1(C)O[C@H]21 222163695 GFILISQKSYOVOX-MJKTXHKNSA-N 418.489 4.752 30 1 HJEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)O1 587331616 BDZQOISDZAVMBX-LHYOVRRLSA-N 407.441 4.500 30 1 HJEF N#Cc1c(-c2ccc(N3CCCC3)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623648 LASUCUSBDCUOSO-UHFFFAOYSA-N 406.287 4.946 30 1 HJEF C=CC/C=C\Cc1csc(C(C)(C)C(=O)C/C=C\C(=C)CCNC(=O)OC)n1 1857600395 MOMPPXKEWOKZGK-XESWYYRISA-N 402.560 4.913 30 1 HJEF C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1N 1857637427 AESXMHPHSMREAI-BHGWPJFGSA-N 410.886 4.988 30 1 HJEF CC1(C)C(=O)C=C[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 2356391652 WZPANUTWHFNPFJ-HYJQHUSVSA-N 410.554 4.639 30 1 HJEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 2356416081 IBYXDWNHLOGYIN-QBJRAXHSSA-N 424.581 4.781 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 257459028 JVKGUKYXQMTNOK-FGOAKDMDSA-N 406.563 4.730 30 1 HJEF endogenous,in-man C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(CCC=O)c2F)N1 587727736 PLCRTNWAOKQULJ-ODXCJYRJSA-N 408.286 4.657 30 1 HJEF C#CCCCn1c2ccccc2c2ccc3c(c21)C(=O)[C@@H]1O[C@@]1(c1ccccc1)C3=O 1857541274 YLPBEVSVNDWQLU-SVBPBHIXSA-N 405.453 4.881 30 1 HJEF CC(C)=CC(=O)C=C(C)CCC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H]1C 2356613508 OFAXVXGIEWFHQV-SWDVRCMSSA-N 414.498 4.500 30 1 HJEF O=C(/C=C/c1ccc(O)c(Br)c1)/C=C/c1ccc(O)c(Br)c1 29053450 WOSOOMOLDJKGHF-IJIVKGSJSA-N 424.088 4.919 30 1 HJEF CCCCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590015 WAGYLURELCUJPG-KGQOZSFESA-O 414.607 4.655 30 1 HJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(NOCC(F)(F)F)=CCCO2 587913757 FYLYHNZWJJOODI-UHFFFAOYSA-N 423.818 4.955 30 1 HJEF CC[C@@]1(Cc2nc3cc(C#N)cc(Br)c3[nH]2)CC(=O)c2ccccc2C1 587962289 XASFKJZCIIHOHR-NRFANRHFSA-N 408.299 4.965 30 1 HJEF C[C@H](COC(=O)c1ccc2ccccc2c1O)CC1=CC(=O)c2ccccc2C1=O 28459923 FBGZCOGWSOBQRH-HNNXBMFYSA-N 400.430 4.734 30 1 HJEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@H](O)C1=CC(=O)O[C@@H]1O 34167531 LWTIZOHDKCIZPP-HOWMGLCLSA-N 402.575 4.754 30 1 HJEF N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1 40420514 ZHXAPDRXQTWSJO-UHFFFAOYSA-N 410.456 4.710 30 1 HJEF O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3F)cc2N1 101452428 YEAILLALDWAZBC-UHFFFAOYSA-N 420.447 4.874 30 1 HJEF CC(C)(C)NC(=O)[C@@H]1c2ccc(C#N)cc2C(=O)N1Cc1ccccc1-c1ccccc1 143133194 FZNPXGFNRAMELC-DEOSSOPVSA-N 423.516 4.837 30 1 HJEF C[C@]12CCC(=O)C(Cl)=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253691848 WOERMUCACCLPAD-JBJMCKCLSA-N 400.946 4.872 30 1 HJEF CC(C)[C@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299836091 GDTVSGNPPDIHMS-QGZVFWFLSA-N 414.431 4.758 30 1 HJEF CC[C@@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299839080 PRHUSIBFBKNAFG-OAHLLOKOSA-N 400.404 4.512 30 1 HJEF C#CCOc1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541032 DAVWBFAMYLCGGD-NZQKXSOJSA-N 406.821 4.761 30 1 HJEF CCCCCCCC(=O)N1CCC(c2cc(Cc3ccc(OC)cc3)nc(N)n2)CC1 38154975 CSNDYBXVQJXSJY-UHFFFAOYSA-N 424.589 4.725 30 1 HJEF N#Cc1cc(S(=O)(=O)Nc2ncco2)ccc1Oc1ccccc1-c1ccccc1 95582358 SENXMMPMLVRQFO-UHFFFAOYSA-N 417.446 4.806 30 1 HJEF Cc1ccc(OCCCN(Cc2ccccc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1 96915087 CWLTZVKCBLVQKJ-CCEZHUSRSA-N 420.509 4.578 30 1 HJEF C=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C 299829838 VLMRXBVKOGBJFI-UHFFFAOYSA-N 423.476 4.894 30 1 HJEF COc1ccccc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339524 SBDNQGBUECKYIR-VWNXMTODSA-N 403.409 4.708 30 1 HJEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1cccs1)CC2=O 587493329 FXLRRPYUMMPQJA-IBGZPJMESA-N 407.495 4.890 30 1 HJEF CC(C)(C)OC(=O)Nc1c(CCCC=O)[nH]c2c1c(Br)cc1n[nH]cc12 587622551 COGPWONYYKHEBC-UHFFFAOYSA-N 421.295 4.675 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)ccc2C#N)N1 587679721 NQIIRWDSQPNVKD-HUTHGQBESA-N 424.111 4.846 30 1 HJEF C=CCc1c(O)ccc2c1[C@@]1(CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587831992 IVYUBVGKBKLLEU-GTJPDFRWSA-N 402.307 4.746 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)cc1F 587892083 XWNVGYYADCNCEX-UHFFFAOYSA-N 420.189 4.742 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C(=O)O)c3c2CCCC3)cc1 587906829 ULYLBLYOLOTKCQ-UHFFFAOYSA-N 406.869 4.511 30 1 HJEF CC[C@@](C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1 13806721 FSARIOOLDAHDFL-HXUWFJFHSA-N 418.328 4.970 30 1 HJEF COc1ccc(/C(COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)=N\O)cc1 35932578 JIDXWDQCTGUPSK-DAFNUICNSA-N 401.418 4.726 30 1 HJEF CC(C)CCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575910 AXCQVYBSRFQQRB-SSDOTTSWSA-N 400.184 4.611 30 1 HJEF biogenic Fc1c(F)c(F)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2c1F 587115458 VHOSSQVUMZMQOF-UHFFFAOYSA-N 414.078 4.963 30 1 HJEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)O1 587331621 BDZQOISDZAVMBX-LKRBNKJASA-N 407.441 4.500 30 1 HJEF CCOC(OCC)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882559 FXZMCYNFYJGCAB-UHFFFAOYSA-N 420.336 4.775 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C(=O)O)c(Br)c2c1 587911104 IMYPMQOGANIGLQ-UHFFFAOYSA-N 404.647 4.690 30 1 HJEF COc1cc2c(cc1OC)[C@@H](c1cn(CCC#N)nc1-c1cccs1)N(C)[C@@H](C)C2 962574950 UXVJYEWRONHWEL-WNSKOXEYSA-N 422.554 4.508 30 1 HJEF COc1ccc2c(c1OC)[C@H](c1ccc(Oc3ccc(C#N)cn3)cc1)N(C)[C@@H](C)C2 962618769 FLPCSYKWHSNTFQ-FYSMJZIKSA-N 415.493 4.729 30 1 HJEF N#C[C@@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@@]21c2c(F)cccc2C[C@H]2CCCN21 963093347 BLTPXPJLEHOUII-YDYQCYGMSA-N 401.529 4.618 30 1 HJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12C=COc1cc(C(=O)O)ccc12 963198763 WPXZHGRWKJVIJA-OZXSUGGESA-N 408.457 4.657 30 1 HJEF Cc1c(O)ccc2c1[C@@](CCCCCCC#N)(c1ccc(F)cc1)N[C@H](C(=O)O)C2 963469870 LDCQLTBQHYJBMD-GBXCKJPGSA-N 410.489 4.546 30 1 HJEF CC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O 2356475699 MRUYIXAKXOAVNW-DLXNASERSA-N 412.570 4.888 30 1 HJEF N#Cc1cc(-c2ccnc(Nc3nc(C4CC4)cs3)n2)ccc1OC1CCOCC1 146494281 IUSHILFEMDZEFI-UHFFFAOYSA-N 419.510 4.651 30 1 HJEF COC(=O)[C@@H]1[C@@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 195104995 KAHCPUIEHXGFFU-HPXYNLQSSA-N 412.533 4.902 30 1 HJEF FC(F)c1c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cnc2ncnn12 587127937 DGHQQVZXWURIAT-UHFFFAOYSA-N 422.239 4.643 30 1 HJEF C#CCO[C@@H](Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)C(=O)O 27308388 RDNRUCVFHCLFQG-QHCPKHFHSA-N 415.445 4.633 30 1 HJEF O=C(OCCCCc1ccccc1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27988450 HEZZFFUJIXSUEL-PCLIKHOPSA-N 405.450 4.734 30 1 HJEF C=CCCC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 28127472 QFIZPWFXBCYBLW-UHFFFAOYSA-N 402.479 4.594 30 1 HJEF CC1(C)C(=O)[C@H]2O[C@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 36454270 OWQKEXRIKMHBLZ-WLFFXXEHSA-N 410.554 4.879 30 1 HJEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc([N+](=O)[O-])s1 98082194 ADMQWJLWDVCOMN-JYRVWZFOSA-N 414.493 4.671 30 1 HJEF C=CCOC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100942084 GGYFUJKXUNXMMA-IHRKKFBRSA-N 423.509 4.645 30 1 HJEF COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4Cl)CC3=O)OC(=N)[C@@H]2C#N)cc1 169721893 MFQZQZKLTRUHEI-OXTHUFEASA-N 406.869 4.980 30 1 HJEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 473129201 GPHIDEIQYPAQLK-KNQAVFIVSA-N 424.493 4.716 30 1 HJEF N#CC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339194 FJVRAFOZLKKZDG-JTHBVZDNSA-N 418.380 4.608 30 1 HJEF Nc1ccc2c(c1)Cc1cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc1-2 587885246 ZETUGAJBRSHUEW-UHFFFAOYSA-N 421.327 4.857 30 1 HJEF COC(=O)c1sc2nc(C3CC3)c(C#Cc3cc(Cl)ccc3OC)cc2c1N 587920657 KHZPVKWTGIQSIB-UHFFFAOYSA-N 412.898 4.604 30 1 HJEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(CS)s2)N1 963180001 FQHDBYXCHIMGIV-JSGCOSHPSA-N 407.866 4.538 30 1 HJEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)C1=C[C@@](O)(CC(C)C)NC1=O 2356552823 DNVVVGHIEYBFCF-HNICCJLLSA-N 413.602 4.947 30 1 HJEF CCc1nc2c(OCc3ccc(C#N)cc3)cccn2c1N(C)C(=O)c1cccs1 61904608 GPKMCDMQGAYYNW-UHFFFAOYSA-N 416.506 4.685 30 3 HJEF N#Cc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1 14962580 SJEBTTUNLKKAEO-QFIPXVFZSA-N 419.488 4.599 30 1 HJEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)C1=O 587043196 QMSMXZMIEAQCQN-KRWDZBQOSA-N 420.519 4.632 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)([C@@H](F)C#N)N1 587721384 PRCMTXBAAKKRAS-XODWSEBVSA-N 411.677 4.881 30 1 HJEF O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)Cc2cccs2)cc1 1772585896 GDWPXFJDNHQAKO-IZZDOVSWSA-N 407.491 4.556 30 1 HJEF C#CCCC(=O)Nc1ccc(CCN(CCC)[C@@H]2CCc3c(O)cccc3C2)cc1 1857769097 QLIGLWCIUGCMOC-HSZRJFAPSA-N 404.554 4.556 30 1 HJEF C=CCn1c(C)cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587749257 DCIWTDGXLXOOIC-LRTDBIEQSA-N 416.338 4.884 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(I)cc(F)c(F)c1F 587917590 MKQMKVOROWGUJL-UHFFFAOYSA-N 422.571 4.770 30 1 HJEF C[C@]1(c2cc(F)cc(C(F)(F)F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962718777 WNDOSYHOSUBNTA-DOTOQJQBSA-N 405.313 4.754 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@@H](O)CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O 195335706 VEMVDCAUWIBDLU-RHTDXGMHSA-N 404.547 4.818 30 1 HJEF C=CCc1c(O)ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O 587819977 CJILWYUYGTZROG-PRWKNARSSA-N 406.295 4.526 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)SCc2ccccc2)N1 587842721 FRELKMAJWUVEBA-FXHACXQTSA-N 408.336 4.664 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1Br 587892971 IOYGDMMCXQLQLF-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C(=O)O)c3c2CCCC3)c1 587905131 MHXFTDUXGTWDPS-UHFFFAOYSA-N 406.869 4.511 30 1 HJEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc3nc(S)[nH]c3c2)cc1 1857584333 VSDFOOCCFHPJHP-FMIVXFBMSA-N 421.485 4.593 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC1=CCOC1 2356587579 PUEYPOOQZNJSBJ-MBIDVBTESA-N 402.575 4.982 30 1 HJEF CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584202 ZKCYUNQFSFGHND-VXNXHJTFSA-N 424.578 4.811 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253633070 DGKMZDMTSACCSM-QWBHILMTSA-N 414.634 4.891 30 1 HJEF Cc1cc([C@@]2(CC#N)NCCc3c2c(C(C)C)nn3C)c(C)n1CCc1ccccc1 962919588 PZCPKDGGWVSOKE-AREMUKBSSA-N 415.585 4.508 30 1 HJEF Cc1ccc(F)cc1[C@]1(C(=O)O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189046 KZEOCHVQSPSWQY-ZCYQVOJMSA-N 400.453 4.585 30 1 HJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CCC#N)c1ccco1 963841890 SAJBDYDMLIEWSZ-HOYKHHGWSA-N 424.497 4.772 30 1 HJEF C[C@@H](CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O)c1ccccc1 27994507 VJSIBPHHVRTAJM-JZCUADNKSA-N 405.450 4.905 30 1 HJEF COc1ccc(-n2nc(SC)c3c(N/N=C/c4ccc(Cl)cc4)ncnc32)cc1 84739349 VQYGQJWABOECJZ-BHGWPJFGSA-N 424.917 4.645 30 1 HJEF O=C1CCCC2=C1C(c1c[nH]c3cc(Br)ccc13)C1=C(CCCC1=O)N2 103267279 YFJHXBINOQRNCY-UHFFFAOYSA-N 411.299 4.631 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2cccc(C#N)c2)N1 587753855 KASSBFZLOVGAFL-YEJXKQKISA-N 410.290 4.874 30 1 HJEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O 587881186 PMEHIPJEWFJSMZ-UHFFFAOYSA-N 404.293 4.525 30 1 HJEF CC(C)=CCC[C@@](C)(O)[C@H]1Cc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)O1 2356580892 DNUMCRGNEMNOKV-ILBGXUMGSA-N 408.494 4.795 30 1 HJEF C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 238755895 CSECYHNWAWCJBQ-SHFDLDCMSA-N 416.558 4.643 30 1 HJEF C=C1CC([C@]2(CCCCC3OCCO3)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587485568 ITGDQJWUEVVWNC-DEOSSOPVSA-N 400.515 4.948 30 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30 1 HJEF COC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 40429690 KGECRGGVYZBRAK-UHFFFAOYSA-N 422.488 4.869 30 1 HJEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C#N 66076479 XQBANWONVASVTD-APSNUPSMSA-N 420.368 4.702 30 1 HJEF Cc1nc[nH]c1C(=O)NCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F 95576928 PCAZKWCLRYXLBC-UHFFFAOYSA-N 419.243 4.758 30 1 HJEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1 238760576 BFKHRJFETIBYAU-JGJVVGFESA-N 416.901 4.546 30 1 HJEF COc1ccc([C@]2(C[C@H](C)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569407 KVEKJHIGTTUUAF-HKFAVZMWSA-N 415.445 4.808 30 1 HJEF CCCCOc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887580 SSBRTIZBABUMSZ-UHFFFAOYSA-N 405.325 4.586 30 1 HJEF COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl 653735438 FPGQZYXKJYWXRA-OTYYAQKOSA-N 418.320 4.992 30 1 HJEF CC1=C[C@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2c(O)cccc2C1=O 963187625 IWYOVVMDLYWMAN-HOFKKMOUSA-N 406.485 4.901 30 1 HJEF 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C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2cc(Cl)ccc12 1857571203 QIXCNOZMZBXREG-QUCCMNQESA-N 402.277 4.759 30 1 HJEF C=CCc1ccc(OCc2cn(Cc3cc(Cl)ccc3Cl)nn2)c(OC)c1 1857630027 YNIPIQAZAPWOAV-UHFFFAOYSA-N 404.297 4.949 30 1 HJEF COC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2[C@@H]1OC(C)=O 2356553090 NHRZKPRMGXJSET-SMIHKQSGSA-N 402.531 4.978 30 1 HJEF CC(C)=CC(=O)O[C@H]1C[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@]13C 2356696448 ZNAUUHWDPDKOBW-QLHPFTSBSA-N 416.558 4.650 30 1 HJEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)C(C)C 28651913 MEDIZBOJLLOEPZ-HCNWAXQFSA-N 422.529 4.586 30 1 HJEF CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CCc1ccccc1 28951211 SDPZPDJPVLTMKD-AREMUKBSSA-N 417.553 4.732 30 1 HJEF N#Cc1ccc2[nH]cc(C3(c4c[nH]c5ccc(C#N)cc45)C(=O)Nc4ccccc43)c2c1 84617468 IGBAPUDDQAPTAU-UHFFFAOYSA-N 413.440 4.679 30 1 HJEF CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O 299860968 KDOSARFDQHLXCU-JCMHNJIXSA-N 408.498 4.990 30 1 HJEF 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CCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 45604741 GRFXSHMREPWXEK-UHFFFAOYSA-N 409.471 4.685 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(=NNc5ccccc5)CC4)[C@H]3C[C@H]12 82051962 BPYWZHZWGPPDDE-DHWOPMESSA-N 421.585 4.865 30 1 HJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1[C@H](CC)CCOC(=O)CCC(=O)O 238777781 SATJIOXKIKLNFD-LCHGUAGMSA-N 408.535 4.674 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N\C)CC[C@]4(C)[C@H]3CC[C@]12C 253699031 HPXVQAMDANSTIH-FPYWABPFSA-N 401.639 4.836 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2cccnc2)cc1 587886148 JJGXPZQSZZZIGE-UHFFFAOYSA-N 424.331 4.711 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)cc1C(F)(F)F 587892728 LTWSNEUYZQSBRW-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF C=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1 1772618466 GSYHQGDRZFDPGP-PXDATVDWSA-N 417.553 4.566 30 1 HJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@H](OC)CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356583349 RLHZUGQVTXPBPI-OUJIIZFTSA-N 422.606 4.660 30 1 HJEF O=C1C(Br)=CC(Cl)=C/C1=C\Nc1cccc(NC(=O)c2ccco2)c1 104025071 OJXAGNDWYOBXSU-ZHACJKMWSA-N 419.662 4.812 30 3 HJEF O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccoc3)cc2)c1 71318063 UTGFLDBPSATYCR-SSDVNMTOSA-N 407.309 4.724 30 1 HJEF CCC/C(C)=C/C=C(\C)C(=O)[C@H]1C(=O)C=C([C@H](C)CCC/C=N/C(=O)OC)OC1=O 103550842 LTDLIPXLSBMTFP-DXSSINELSA-N 417.502 4.518 30 1 HJEF in-vitro CC(C)CC(=O)OC[C@@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=C[C@H](O)[C@@H]12 197417411 HSASIEJGSABPIF-URPHZZJISA-N 416.558 4.667 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CN1CCCCC1 587879638 XOUWCSZEDDQKOD-UHFFFAOYSA-N 415.364 4.690 30 1 HJEF CC1(C)CCC(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884697 QPARNLKQEYUQAE-UHFFFAOYSA-N 414.332 4.958 30 1 HJEF CCCCCCCC[C@]1(CC2OCCO2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963613164 UDGGQAAILPKPAB-MHECFPHRSA-N 405.579 4.947 30 1 HJEF CCCCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1 1857590407 JHCCVMNYFHUHHV-UHFFFAOYSA-N 417.623 4.983 30 1 HJEF C=CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1C[C@H]3N(C)CC2 1911577094 BJPQOIMYVRHCQT-HXUWFJFHSA-N 406.526 4.751 30 1 HJEF Cc1cccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c1C 72185324 IRRTVTDIGXLWLK-VYIQYICTSA-N 420.488 4.588 30 1 HJEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)nc1-c1ccc(Cl)cc1)[C@@H](C2)C3=O 587423595 WETZWVDPBYQAFO-GAJHUEQPSA-N 419.868 4.614 30 1 HJEF C[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962898958 NGUKBQZWWADMAG-YOEHRIQHSA-N 421.312 4.726 30 1 HJEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H](CC=C(C)COC(C)=O)OC(C)=O 2356568257 IWNBZHHMWIPEJU-RTFIRCPNSA-N 404.547 4.795 30 1 HJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@@](C)(OC(=O)CCC)[C@H]2O1 2356583350 RLHZUGQVTXPBPI-YFJFVLDWSA-N 422.606 4.660 30 1 HJEF C[C@@H](NC(=O)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1 28361026 NLTZVZNVDCUUFP-CQSZACIVSA-N 420.419 4.971 30 1 HJEF C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc(CC=C(C)C)c1O 144302679 MHPCZKGFVBTHLK-GGAORHGYSA-N 408.494 4.793 30 1 HJEF C=CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc(F)c1)CC(C)(C)CC3 206150017 JJIWBBUETGHMOL-HXUWFJFHSA-N 421.516 4.878 30 1 HJEF COc1ccc([C@]2(C[C@H](C)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587733541 OJUPMDPESDLVPJ-QTCYRWPVSA-N 417.322 4.924 30 1 HJEF C=CCC[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885136 WTUIFKTZWXSJQK-OAQYLSRUSA-N 402.321 4.703 30 1 HJEF O=C1/C(=C/c2cc(OC(F)(F)F)c(O)cc2Br)Sc2ncccc21 1857535622 FCASBCCFWWZUTR-XGICHPGQSA-N 418.190 4.778 30 1 HJEF C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1 61897189 UUQLESSCWJFYQF-MHZLTWQESA-N 408.501 4.507 30 3 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26394450 DGKMZDMTSACCSM-HUOQBECSSA-N 414.634 4.891 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801281 SLDFOQSQCMALNO-QTXCAWQCSA-N 403.611 4.596 30 1 HJEF CCCCNc1ncc(C(=O)N(CC)Cc2ccccc2)c(-c2ccc(C#N)cc2)n1 82158947 OYGZVWZAPOFZLA-UHFFFAOYSA-N 413.525 4.890 30 1 HJEF Cc1ccccc1-c1nc(SCc2ccccc2Br)[nH]c(=O)c1C#N 103223175 CLPYIGAYOCBKQV-UHFFFAOYSA-N 412.312 4.672 30 1 HJEF C=C1[C@@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]43C)(C2)[C@@H]1OC(=O)CC(C)C 238780021 UTHOMKGHTWOWNR-PAQMQOHWSA-N 418.574 4.723 30 1 HJEF N#C[C@H](c1ccccc1)N1CCCN([C@H](C#N)c2ccccc2)C1c1ccccc1O 256005008 URGZWCGWLFKZMA-DNQXCXABSA-N 408.505 4.928 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ccc1F 587894620 RJEZKVMCUGETMY-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12 1857589885 HYUVCJOVTHAHSQ-HRAATJIYSA-N 424.909 4.715 30 1 HJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 2356411793 ZERDBVFDZWRZDC-WMTXJRDZSA-N 421.585 4.592 30 1 HJEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356558826 NCHZAFAGBAEJJJ-QFIPXVFZSA-N 408.494 4.906 30 1 HJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356564000 QJSWSNAZIVGTFZ-MYODQAERSA-N 414.885 4.610 30 1 HJEF CC(=O)C[C@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C 14828797 FUJYXGPHSQJMJL-HJYVJTDLSA-N 416.558 4.865 30 1 HJEF biogenic,in-vitro COC(=O)[C@@H]1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921445 HXDZQIWCTXMQLS-VEYUFSJPSA-N 401.550 4.800 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c[nH]c3cc(F)ccc23)N1 587730495 JAVYIWGFNSFATP-YBTHPKLGSA-N 416.269 4.900 30 1 HJEF C=CCc1ccc(O[C@H](C)C(=O)n2nc(-c3cccc(F)c3)cc2OCC)c(OC)c1 587870613 NGBLUEUZANIFAB-MRXNPFEDSA-N 424.472 4.933 30 1 HJEF CCN1C/C(=C\c2c(F)cc(F)cc2F)C(=O)/C(=C/c2c(F)cc(F)cc2F)C1 1772656769 WCCVEXATKSJPGM-HMMKTVFPSA-N 411.345 4.893 30 1 HJEF C=C[C@H](CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 49016557 WITHQGYHORRJIV-AOUJKTHWSA-N 423.601 4.678 30 1 HJEF CSCCN/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1 72103533 PVQBZRVVVUYPAK-UHFFFAOYSA-N 409.511 4.541 30 1 HJEF COc1ccc(C(C)(C)C#N)cc1-c1cc(F)cc([C@H](CC(=O)O)c2nnc(C)o2)c1 219465990 WHJMZEXAEYQDOE-IBGZPJMESA-N 423.444 4.601 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1cccc(Cl)c1)O2 587377406 HWSJWYQBQUZEHS-HXUWFJFHSA-N 406.873 4.714 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710011 PWUDMHFVXGAGIP-BTDLBPIBSA-N 413.212 4.800 30 1 HJEF CCC(=O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878438 DCPPBRNASZZDSZ-UHFFFAOYSA-N 408.712 4.950 30 1 HJEF CNc1ccc(C#Cc2cc(Cl)ccc2OC)c2c1C(=O)c1ccccc1C2=O 587909943 DRNFWMMQMHMHQF-UHFFFAOYSA-N 401.849 4.566 30 1 HJEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12 653873533 USAUQGNECLMABF-ZZMKYJANSA-N 405.445 4.698 30 1 HJEF O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)[C@H]1C1CCCCC1)C1CC1 1857551690 RNACQQZSXILTHA-KRWDZBQOSA-N 422.294 4.675 30 1 HJEF CC(=CC=CC=CC=CC=C[C@]1(C)C=C(CO)C(=O)[C@@H]1C)[C@@H]1O[C@@H](C)[C@@](C)(O)C=C1C 2356421091 YPELKNYMLKTHOB-KNGAXBMTSA-N 424.581 4.786 30 1 HJEF OC1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCC(C(F)(F)F)CC1 587124513 BCTYPLOYKJKQAC-UHFFFAOYSA-N 403.273 4.552 30 1 HJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893172 WALBBMSHPJWJQS-UHFFFAOYSA-N 416.226 4.731 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)s1 587897670 OIYJSUHHYZIQCX-UHFFFAOYSA-N 403.128 4.528 30 1 HJEF O=C1C(=Cc2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)c2ccccc21 653880697 XUJJBMZPMLNONI-UHFFFAOYSA-N 412.464 4.615 30 1 HJEF COC1=CC(=O)c2ccccc2[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963194765 UFOXCNAEHJLOGY-RPLLCQBOSA-N 406.485 4.780 30 1 HJEF CCNCCNc1cc(-c2ccc(SC)cc2)c(C#N)c2nc3ccccc3n12 1772641106 VIHGLSPRXVOKPF-UHFFFAOYSA-N 401.539 4.769 30 1 HJEF C=C(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356788366 WVCACLYXUHSEMC-NBGIEHNGSA-N 422.477 4.581 30 1 HJEF Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cnsc2)ccc1C#N 13780345 LFOQFWMAMDUQMO-HXUWFJFHSA-N 408.479 4.887 30 1 HJEF N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1ccc2c(c1)OCCO2 28887162 NSGUGVWEAVQJIS-UHFFFAOYSA-N 420.881 4.650 30 1 HJEF Cc1nc(SCC(=O)Nc2sccc2C#N)n(Cc2ccc(Cl)cc2)c1C 39231289 JZMONDUOHINWAX-UHFFFAOYSA-N 416.959 4.866 30 1 HJEF COc1cc(-c2ccc3ncc(-c4ccc(/N=C(\C)O)cc4)n3n2)cc(OC)c1OC 82082543 YCWDQVHEASWYAZ-UHFFFAOYSA-N 418.453 4.697 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253695676 CKIDATLRUHCUAK-BZYNTIHNSA-N 400.607 4.502 30 1 HJEF C=CCc1cccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12 587167022 FHNLXXXMQNXBBE-UHFFFAOYSA-N 413.499 4.960 30 1 HJEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(C)(C)C 587205784 UEQNDMJYBUPLLV-OAHLLOKOSA-N 410.440 4.935 30 1 HJEF C=CCc1c(O)ccc2c1[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611305 SAXQQHPUKQBEEX-RCZVLFRGSA-N 400.430 4.630 30 1 HJEF O=Cc1cnccc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881787 BNOPVDGRWPBTIV-UHFFFAOYSA-N 423.299 4.578 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(COCC2CC2)cc1 587883443 LNWDXFVQFVOMGL-UHFFFAOYSA-N 402.321 4.630 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C(C)(C)[C@H]1OC(=O)C(C)=CC 2356719557 BIVCQGLUAJLXHM-AKJCXPRYSA-N 414.542 4.570 30 1 HJEF O=C(O)[C@@H]1CCCN(CCON=C(c2cccc(Cl)c2)c2cccc(Cl)c2)C1 13800036 DRXVXZCVHBRWKP-QGZVFWFLSA-N 421.324 4.559 30 1 HJEF CCOC(=O)c1csc(/N=C(\Nc2cc(C)nc3ccccc23)NC(C)(C)C)n1 26166597 DDHDZFXNZNOIKB-UHFFFAOYSA-N 411.531 4.664 30 1 HJEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cn1)C1CCCCC1 27753346 ZGSFTWVDNMQGGO-AQPAOHHBSA-N 419.481 4.917 30 1 HJEF CCOc1ccc(Nc2c(C)c(NCCCCCCN)c(C#N)c3ccnn23)cc1 45335007 ZNGRPKAUYUHZSU-UHFFFAOYSA-N 406.534 4.588 30 1 HJEF C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12 71294200 UJLTZVKIWIVYFJ-UHFFFAOYSA-N 405.508 4.593 30 1 HJEF CC1(C)[C@H](NC(=O)c2cnc3[nH]ccc3c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 102970277 JWDPDOATDLAGNZ-OYRHEFFESA-N 422.916 4.700 30 1 HJEF N#CC[C@@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332426 QSIMJQZPGZYJCI-IRLDBZIGSA-N 408.816 4.748 30 1 HJEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1-c1ccccc1F 587649468 JWBQAVBUQJHHIG-UHFFFAOYSA-N 407.470 4.657 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706676 RRXYWDGBWVVTKR-OVWNDWIMSA-N 406.682 4.685 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1 587905642 CPERUXFUJPVIDL-SANMLTNESA-N 416.952 4.743 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)nc1C(F)(F)F 587914356 BOAZNXKEOPFHKT-UHFFFAOYSA-N 406.585 4.630 30 1 HJEF CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1Cl 1857590120 TZWGIZSTCHLMFP-KEBDBYFISA-N 405.911 4.529 30 1 HJEF COC1=Cc2cn([C@H](CC(C)C)C(=O)O)c(=O)c3ccc(-c4ccccc4)c(c23)C1=O 1857764745 PTLLFHFLONEQBF-LJQANCHMSA-N 417.461 4.524 30 1 HJEF CCOC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F 1644566 XTBZVPNOOITMCM-UHFFFAOYSA-N 414.224 4.564 30 1 HJEF C=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)/C(C)=C/CC/C(C)=C\[C@H]2OC(C)=O 169296122 DAZXNYZIFCXZQR-RIFBJCLBSA-N 402.531 4.714 30 1 HJEF COc1ccc([C@@]2(CCC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587729381 CLAVRZHVTKXPNZ-ZUOKHONESA-N 403.295 4.678 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(F)c1I 587917149 APYUIGHRSBYZPR-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccco2)on1 1772584630 XYGDORZQPGGGPL-ZMOGYAJESA-N 408.723 4.781 30 1 HJEF C=C[C@]1(C)CC[C@H](C(=CC[C@@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 2356614049 FUFQAOKYRMAMKF-IEEQIXEPSA-N 406.563 4.753 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)C=C[C@H](C)CC[C@H]1O 2356799532 UNXILHAMJQZVCA-XKFRNBICSA-N 406.563 4.586 30 1 HJEF C/C(=C\C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 12358052 QZBGJNPTPWTHGR-LULQDDRCSA-N 415.489 4.638 30 1 HJEF C=CCN(C)C[C@@H]1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1 26577298 BWANFZQBRZNMHO-OAQYLSRUSA-N 403.353 4.780 30 1 HJEF O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccc3)c2)CC1)Nc1ccccc1 40565988 DFRWGJURKFQTFO-UHFFFAOYSA-N 422.528 4.967 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](N)[C@H](C)C2)ccc2[nH]ccc12 45386198 RPNJNSYKOCVWFK-JGWILWEVSA-N 414.557 4.559 30 1 HJEF CC(C)=CCOC1=CC2=C3c4ccc(OCC=C(C)C)cc4OC[C@]3(O)CC2=CC1=O 45387411 VUESCTWSUAFRRE-AREMUKBSSA-N 420.505 4.688 30 1 HJEF CO[C@@H]1CC[C@H]2[C@H]3C=C(/C=C/[C@H]4C(C)=CC(=O)[C@H]5C(C)(C)CCC[C@@]54C)[C@@H](O3)[C@@H]2O1 195406628 HXJHHFPCOVFABP-OCURUUKESA-N 412.570 4.996 30 1 HJEF Fc1cnc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586910447 POMOMMSCRXXUCA-MRXNPFEDSA-N 424.314 4.509 30 1 HJEF N#Cc1ccc2oc([C@@]3(c4ccc(F)cc4)NCCc4nc5ccccn5c43)cc2c1 962988347 NLICLMROOMGHDB-RUZDIDTESA-N 408.436 4.529 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]312 2356483767 XFUBUZVUVBUANS-WKXHKASTSA-N 410.554 4.879 30 1 HJEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1 45340381 KDOSTLHBGXFZMC-DEDYPNTBSA-N 420.461 4.850 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccco4)C[C@@H]4CCCO4)[C@H]3C[C@@H]12 82051159 JYMHKTKNMKGODF-SYQKRSDNSA-N 413.558 4.575 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169365980 UKNLAUADKFJXMH-QIUOXPPCSA-N 411.586 4.622 30 1 HJEF N#Cc1cc2nc(-c3cnn4cccc(Br)c34)[nH]c2cc1C(F)(F)F 587006630 MNFTZSSRYZTNTP-UHFFFAOYSA-N 406.165 4.531 30 1 HJEF C[C@H](C#N)C[C@@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569621 IOULWTPPDWTVTN-HXKVFGNASA-N 403.409 4.938 30 1 HJEF Cc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878729 RFIRBGZERJVOPB-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2cc(C#N)c(N)nc12 587911594 LKZMQNDWVVUGIJ-UHFFFAOYSA-N 412.674 4.513 30 1 HJEF COc1ccc2c(c1OC)[C@H](c1ccc(Oc3ccc(C#N)cn3)cc1)N(C)[C@H](C)C2 962618773 FLPCSYKWHSNTFQ-GYCJOSAFSA-N 415.493 4.729 30 1 HJEF C=C(C)c1nc(-c2nc(C=C[C@@H](OC)[C@@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356574073 MIUFOGFASQSNPX-CZUORRHYSA-N 420.556 4.667 30 1 HJEF CNC[C@H](/C=C/C(=O)O)CCC[C@H](CCCCC[C@@H](C)C=O)Cc1ccc(O)cc1 85510510 VGRLFKWYENOWKK-CJGLERBCSA-N 417.590 4.983 30 1 HJEF biogenic,in-vitro C=CCN1[C@H]2CC[C@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(O)c1)C2 100999433 CTOJVPYBNUXNKO-GOTSBHOMSA-N 402.538 4.757 30 1 HJEF COC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)C=C1C(C)(C)C 587352996 PWBVPMGFNXIWNA-RCZVLFRGSA-N 422.452 4.715 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccs2)cc1 1857562193 LRTIIMWCSXKMHW-UHFFFAOYSA-N 412.559 4.953 30 1 HJEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356342482 CGBCCZZJVKUAMX-NELPTPGWSA-N 402.918 4.528 30 1 HJEF CC1=C2N(C)C[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 13737951 GZMHUKMSMHOGAI-QPLKWUTOSA-N 400.607 4.548 30 1 HJEF N#CC(CCCN1CCC(O)(c2ccccn2)CC1)(c1ccccc1)c1ccccc1 13802030 NHNHEWYPECEYCE-UHFFFAOYSA-N 411.549 4.655 30 1 HJEF CCCCCCCCc1ccc(-c2coc([C@@](C)(N)COP(=O)(O)O)n2)cc1 43014698 FHATWWYLJAZHSF-FQEVSTJZSA-N 410.451 4.528 30 1 HJEF CCCCCCCCCCCCSC1=CC(=O)N(CCC(=O)OC)S1=O 49709779 GZZCNCOHGPBJKE-UHFFFAOYSA-N 403.610 4.551 30 1 HJEF C=CCn1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)nc2ccccc21 587759119 SLYOAOMUDMMXRG-BUXKBTBVSA-N 400.295 4.748 30 1 HJEF O=Cc1c(-c2ccc(O)cc2)oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc12 59772664 QTLOYOSKGRNTNQ-XLUWADSXSA-N 400.386 4.925 30 1 HJEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccccc3OCC)ccn2)cc1 72183189 XYIFCCGEVYNJRK-UHFFFAOYSA-N 407.470 4.597 30 1 HJEF Cc1cc(C)cc(CN/C(=N\O)c2ccc(Oc3ccc(-n4ccnc4)cc3)nc2)c1 72186023 COOLNIUJEGGJML-UHFFFAOYSA-N 413.481 4.602 30 1 HJEF O=c1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c2ccc(OCc3ccccc3)cc2o1 73139803 KNAKRCWMYCPVPJ-OYKKKHCWSA-N 415.405 4.726 30 1 HJEF C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 299863752 PWTVQFRMTCTREH-QHCPKHFHSA-N 417.417 4.941 30 1 HJEF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586972570 IJVLBNXPNAAZND-GOSISDBHSA-N 418.444 4.564 30 1 HJEF O=C(NCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1cccc(C(F)(F)F)c1 587110756 BFEJBFDBSAGYPP-UHFFFAOYSA-N 405.273 4.670 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc(S)o2)cc1 587896024 JPNZWBRPHNFUOU-UHFFFAOYSA-N 417.317 4.648 30 1 HJEF C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)C(=C)CC[C@@H]12)OC(C)=O 2356442647 LGNQVXMLCQBFIE-MWIVGIEESA-N 406.563 4.730 30 1 HJEF CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@@](=O)(O)OC 15529503 YBCDZAGHRGXDRX-HNNXBMFYSA-N 408.394 4.855 30 1 HJEF in-vivo N#CCNC(=O)[C@H]1CC(F)(F)CC[C@@H]1c1cnccc1-c1ccc(SCF)cc1 28897926 GJOBCXRHMCXBRY-ROUUACIJSA-N 419.472 4.926 30 1 HJEF CC1(C)C[C@@H](NC(=S)Nc2cccc(C#N)c2)c2cc(Br)ccc2O1 45356176 YWRHTJZCWMLTRN-MRXNPFEDSA-N 416.344 4.910 30 1 HJEF Cc1ccc(-c2nn(-c3ccc(Br)cc3)c(/N=C/N(C)C)c2C=O)cc1 103169836 IKGGIBPIVFZWLG-LPYMAVHISA-N 411.303 4.644 30 1 HJEF O=C(O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F 2356860253 UDFRHYDOIIBODA-UHFFFAOYSA-N 414.064 4.650 30 1 HJEF C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1C(=O)O 13745625 PMGWGXIHVAVICW-UHFFFAOYSA-N 404.466 4.980 30 1 HJEF O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1ccccc1NC3=NC1CCCCC1 36383166 NURCEDNXLDCIRQ-NJLIDXMJSA-N 406.574 4.805 30 1 HJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc(C(=O)O)c1 62260369 OSMIWTQKPZDLCF-IUJPGNIVSA-N 416.517 4.729 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cccc(OC)c1OC 103543313 LUVZVSJYKXYOFN-HXUWFJFHSA-N 411.498 4.877 30 1 HJEF C=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(ccc1c2=O)O[C@@H](C(=C)C)C3 238778316 MOQZYKKXGOFEBJ-QGZVFWFLSA-N 404.418 4.720 30 1 HJEF N#Cc1cn(-c2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12 299867738 YRJNEDUGTKEQSO-DEOSSOPVSA-N 422.488 4.985 30 1 HJEF C[C@H](CC#N)[C@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568536 DXHIIFFGAOGDAX-YFMCZXFPSA-N 403.409 4.938 30 1 HJEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587575889 GSXOFYXCJNSHDQ-RDGATRHJSA-N 410.429 4.963 30 1 HJEF CCOC(=O)c1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879892 JPTIOTFYWFFNSH-UHFFFAOYSA-N 424.711 4.534 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1cccnc1-3 587906985 BIFKBBGYQHUJJM-UHFFFAOYSA-N 413.864 4.786 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(OC(F)(F)F)c1 587914797 OEIWCYHSUBTIAO-UHFFFAOYSA-N 420.612 4.992 30 1 HJEF CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1 13133105 AAMBFOICAXXPQH-JJIBRWJFSA-N 400.891 4.919 30 1 HJEF COc1ccc(-c2nc3cc(/C(C)=N/NC(N)=S)ccc3n2C2CCCCC2)cc1 84711540 ZSGKGHOTOGBHJN-CVKSISIWSA-N 421.570 4.774 30 1 HJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 103543290 KUJXDDWRPWWRRR-GMQRBVGNSA-N 420.303 4.829 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1cccc(OC)c1OC 103543307 LUVZVSJYKXYOFN-FQEVSTJZSA-N 411.498 4.877 30 1 HJEF CCCCCCCCSC(=S)N1CCN(C(=S)Nc2cccnc2)CC1 299872101 ZZCOJVKJGPPBBS-UHFFFAOYSA-N 410.678 4.775 30 1 HJEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 473129451 GPHIDEIQYPAQLK-UGKGYDQZSA-N 424.493 4.716 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C)Oc2ccc(C#N)cc2)N1 587731228 HZILFJINFPQBHA-IZDJOXEWSA-N 403.295 4.677 30 1 HJEF Cc1cc(OC(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891508 IGTVYIDCHDTGLZ-UHFFFAOYSA-N 416.226 4.911 30 1 HJEF CC=C(C)C(=O)O[C@H]1[C@]2(CO2)[C@H]2CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]31C2 2356440761 PCABRNORLWDGEA-JIYALUCKSA-N 402.575 4.647 30 1 HJEF N#C[C@H](Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1)OCc1ccccc1 61959096 MFAUBKCERHMVKX-QFIPXVFZSA-N 416.502 4.530 30 3 HJEF O=C(OC1CCCCC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576032 WGQFBRBKBHEWSY-MRVPVSSYSA-N 412.195 4.897 30 1 HJEF biogenic C=CCN(CC=C)c1nc(NCc2ccccc2F)nc(Oc2ccc(OC)cc2)n1 82066306 OFDKSQGLDFKCIO-UHFFFAOYSA-N 421.476 4.602 30 1 HJEF O=C(CCCCCCNC(=O)c1ccc(Nc2c(Cl)cccc2Cl)cc1)NO 118364220 AYOAIZCOVXOVHV-UHFFFAOYSA-N 424.328 4.923 30 1 HJEF CO[C@@H]1CC[C@H]2[C@H](O1)[C@@H]1O[C@@H]2C=C1/C=C/[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C 299811588 HXJHHFPCOVFABP-SZFPHCPOSA-N 412.570 4.996 30 1 HJEF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C#N)cc4[nH]3)nc2n1 587114445 AARVWIDAWJRXQG-UHFFFAOYSA-N 416.432 4.900 30 1 HJEF COc1ccc([C@]2(CCC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573209 YKSPPPHLKNZPOU-URXFXBBRSA-N 401.418 4.562 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2Br)N1 587681132 WNDSZQNRGDHVQM-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF COc1ccc(C(=O)Nc2ccc(CCC(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1 1772656634 MSMSYUOEUWXOCP-LFYBBSHMSA-N 417.461 4.574 30 1 HJEF Cc1c(S(=O)(=O)/N=C(/N)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12 5579367 ZPDPOBPCPJFDQU-UHFFFAOYSA-N 414.339 4.632 30 1 HJEF CC(C)CCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100936148 OPHKTHRHRHCFLN-ZNZLPLQBSA-N 400.559 4.916 30 1 HJEF CO[C@H]1CC[C@H]2[C@H]3C=C(/C=C/[C@H]4C(C)=CC(=O)[C@H]5C(C)(C)CCC[C@@]54C)[C@@H](O3)[C@@H]2O1 169340582 HXJHHFPCOVFABP-CBDGPWALSA-N 412.570 4.996 30 1 HJEF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(/C=N/OCCCc2ccccc2)cc1 299859463 HYPIGIJOJJXESE-BMBTXRBNSA-N 403.478 4.745 30 1 HJEF C#CCN(Cc1nc2cccc(O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194005 WXRUJSTWUOFVLH-UHFFFAOYSA-N 423.472 4.653 30 1 HJEF COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCC=C(C)C 1857558636 QRXBTROCLZBODV-VQHVLOKHSA-N 412.482 4.962 30 1 HJEF C=CCN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 33850160 HVXSSVQRAQAGEP-WJCPARMISA-N 415.312 4.945 30 1 HJEF CCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 44350636 ZZZDSDWPAFVIDN-UHFFFAOYSA-N 418.578 4.773 30 1 HJEF C#CCOc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC 95589900 MPHSENOGMUSUAR-JXMROGBWSA-N 404.462 4.796 30 1 HJEF CC(C)CC[C@H](O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 194937200 NKCUCWKVCBHCJC-PGIWRNAXSA-N 402.575 4.708 30 1 HJEF C=C[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962679893 UGUFTHTUNKDWKP-NRFANRHFSA-N 405.416 4.822 30 1 HJEF COc1ccc(Cl)c2c1CCN[C@H]2c1c[nH]c2cc(C(F)(F)F)c(C#N)cc12 963258632 PSEJPTIUTCDAGH-IBGZPJMESA-N 405.807 4.955 30 1 HJEF O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2ccc(-c3ccccc3)cc2)C1 1857534466 ZVLSQQIYFUNLMG-BYEYKRMRSA-N 414.505 4.778 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12 33667458 SRWHWJLUDSYHLO-BTQRDRPXSA-N 422.521 4.987 30 1 HJEF biogenic N#Cc1cc(Cl)cc(Oc2cc(F)cc(OCc3n[nH]c4nc(N)ccc34)c2)c1 34891792 XYWLRDCOFVNWBS-UHFFFAOYSA-N 409.808 4.576 30 1 HJEF CC(C)=CC(=O)OC[C@@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=CC(=O)[C@@H]12 197417339 WRJFPRGTSMXSFD-ISJGIBHGSA-N 412.526 4.795 30 1 HJEF CCOC(=O)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760729 VHPWNAJAABTCLQ-ATJXCDBQSA-N 403.475 4.612 30 1 HJEF N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccccc2)nc1N1CCOCC1 95587494 AUOAUIGTNDWZSX-UHFFFAOYSA-N 422.941 4.798 30 1 HJEF N#Cc1ccc(-c2csc(Nc3ccc(CCN4CCCC[C@@H]4CO)cc3)n2)cc1 96274006 RHUYFGHXPYHQCV-JOCHJYFZSA-N 418.566 4.815 30 1 HJEF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587880783 CESHNTCCUMPNCW-UHFFFAOYSA-N 424.711 4.534 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 587908723 AIEDTFYAHGUGIB-LJQANCHMSA-N 415.921 4.517 30 1 HJEF CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(C[C@@H]3OC3(C)C)c1)CC2=O 14780790 NTHBAQJPQOMDRE-YADHBBJMSA-N 424.493 4.739 30 1 HJEF biogenic C[C@H](COC(=O)c1ccc2ccccc2c1O)CC1=C(O)C(=O)c2ccccc2C1=O 101020756 YYLIDBMWIVOWLX-AWEZNQCLSA-N 416.429 4.620 30 1 HJEF CCCCCCCC(=O)NCCCc1nc2cc(C#N)cc(Br)c2[nH]1 587228635 VKKOAIDLNJNOSW-UHFFFAOYSA-N 405.340 4.606 30 1 HJEF CC(=O)c1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587890295 ZJPJXMVVAWFRFH-UHFFFAOYSA-N 400.261 4.653 30 1 HJEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)s2)c2ccc(Cl)cc12 1857570630 JWKOMTYIHHTXIR-CRAIPNDOSA-N 408.306 4.821 30 1 HJEF CC1=CC([C@H]2Nc3ccccc3C(=O)N2C)=C/C(=C/Nc2ccc(Cl)cc2)C1=O 1857634643 NUVAGGWUDFBOTA-XEZIEYNOSA-N 405.885 4.615 30 1 HJEF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43CO)N2C1 2356754960 XHILMTNXYVVWBM-LSCMCZCWSA-N 411.630 4.836 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)cc1 587892628 WIJPFWMDOMJCQO-UHFFFAOYSA-N 402.199 4.602 30 1 HJEF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C#N)cc21 1857581175 BOZNSMKFKBKZKP-UHFFFAOYSA-N 403.432 4.956 30 1 HJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@]321 2356417535 DKEQSRPZFZWISN-XGMJGXQHSA-N 424.537 4.814 30 1 HJEF CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@H](CC(=O)OC)O1 34800469 PVWWLEZVABWZIL-NFBKMPQASA-N 414.583 4.704 30 1 HJEF COc1ccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73369825 BIHRXGOBANXBEE-OAQYLSRUSA-N 415.880 4.762 30 1 HJEF C=C(C)[C@H](O)Cc1c2c(c3oc(-c4ccc(O)cc4)cc(=O)c3c1O)C=CC(C)(C)O2 238742564 YDROLGFAZXVIJD-GOSISDBHSA-N 420.461 4.535 30 1 HJEF CCCCNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894515 MYJZSBZVXHMQNR-UHFFFAOYSA-N 421.343 4.733 30 1 HJEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356408064 SUXADVGRECRZIT-SJDYLXDFSA-N 424.581 4.589 30 1 HJEF CC(C)CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356796079 MUFBGTPGYVEVOH-AEZYOICDSA-N 420.634 4.511 30 1 HJEF N#Cc1cccc(NC(=O)NCCCCCN2CCC(Cc3ccccc3)CC2)c1 13443464 XIKCHHFMJZCKKA-UHFFFAOYSA-N 404.558 4.805 30 1 HJEF C=CC(C)(C)c1cc([C@H]2COc3c(ccc(O)c3CCC(C)(C)O)C2)c(O)cc1O 14586782 FFMMCQPKRZWXRX-MRXNPFEDSA-N 412.526 4.689 30 1 HJEF biogenic CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)C=O 73220258 GLICCCSLJVUODG-RKPPAALMSA-N 412.570 4.757 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C\C/C=C(\C)[C@@H](O)CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O 195335696 VEMVDCAUWIBDLU-BYFSNZJVSA-N 404.547 4.818 30 1 HJEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)C1=O 587043197 QMSMXZMIEAQCQN-QGZVFWFLSA-N 420.519 4.632 30 1 HJEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893137 UNNSOLUICRFSGW-UHFFFAOYSA-N 414.210 4.535 30 1 HJEF CCOC(=O)c1cnc2cc(C#Cc3cc(Cl)ccc3OC)cnc2c1Cl 587909923 CWGWKQSHQHRBLA-UHFFFAOYSA-N 401.249 4.522 30 1 HJEF N#Cc1cccc([C@]2(C3CC3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962959833 QKKANKPONLUSNR-QHCPKHFHSA-N 412.455 4.882 30 1 HJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(OCc2ccsc2C#N)cc1 963638441 UAFWWYHFPGNBPN-MYYSRTQBSA-N 420.534 4.840 30 1 HJEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@H]1O[C@]12C 2356658340 OKDULRUJORVLPX-DGWCNGEGSA-N 406.563 4.828 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12 2356703238 SRWHWJLUDSYHLO-UGKBSWDXSA-N 422.521 4.987 30 1 HJEF Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12 45325056 PJGVITFBPVCDNT-UHFFFAOYSA-N 423.520 4.986 30 1 HJEF Fc1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1-n1cccn1 586908645 CMMOLFXVYJVBOG-QHCPKHFHSA-N 410.493 4.537 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)ccc2OCC#N)N1 587700649 VHYAVVYAZROAPM-MLCYQJTMSA-N 409.686 4.768 30 1 HJEF Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br 587879371 CDNNLRJIXPZPLA-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF C[C@H](c1ccccc1)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587886050 ZBVJJXOVXGDMBH-MRXNPFEDSA-N 412.320 4.510 30 1 HJEF Cc1nc(-c2cccnc2)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897880 YXNFYGZUAAMJLW-UHFFFAOYSA-N 416.333 4.531 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ccc(Cl)nc12 587898906 OYIBGQMKFOCPHX-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF COc1cc2[nH]c(-c3cn4c(n3)[C@@H](c3ccccc3Cl)OCC4)cc2cc1C#N 1857589573 JPZWHWHOBQTYGJ-OAQYLSRUSA-N 404.857 4.685 30 1 HJEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1C 2356482542 OSUQJZPFCHSPCR-QQDFDQBWSA-N 414.498 4.875 30 1 HJEF CCCCCCC=CCCCC[C@H](C(=O)O)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356793699 HLSDUSVEZWWCOQ-NFBKMPQASA-N 406.519 4.538 30 1 HJEF C=C1C[C@H](C)C(=O)[C@@H](O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O[C@H](CCC)C1)O2 38839233 XPLWHMBNFWWZPU-IXEBNVAOSA-N 422.606 4.995 30 1 HJEF O=C(NCCCCCC/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1O 45353444 JMRJCUZKKVVGPU-YDZHTSKRSA-N 409.313 4.814 30 1 HJEF O=C(C[C@@H](CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO 103232253 XQHQHZCIBXCRJA-CQSZACIVSA-N 400.277 4.761 30 1 HJEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)c1 138787707 GEDSUQFEACAJCP-UHFFFAOYSA-N 412.442 4.946 30 1 HJEF CCC(CC)C(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1 1772596304 TVLNHLPJVBEYTD-UHFFFAOYSA-N 414.465 4.786 30 1 HJEF CC=C(C)C(=O)O[C@H]1[C@@]2(CO2)[C@H]2CC[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]31C2 2356440760 PCABRNORLWDGEA-FKDIBXCUSA-N 402.575 4.647 30 1 HJEF C=C(C)[C@H](O)Cc1cc(C=CC(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 2356451852 TZWDALZQPXBPLH-HSZRJFAPSA-N 408.494 4.688 30 1 HJEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@H](OC(=O)C(C)=CC)[C@@H]1O 2356778557 XVSNGASHOQELJV-QLWVPMSBSA-N 404.591 4.795 30 1 HJEF CCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)CCC[N+](C)(C)C 42875497 WAUOXTQJPYBSCG-OAQYLSRUSA-O 424.583 4.583 30 1 HJEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1OCc1ccccc1 200826133 DCUATVMAIWHLAF-UHFFFAOYSA-N 410.429 4.999 30 1 HJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccncc2)cc1 299871043 XQVLEAQELYAORD-HSZRJFAPSA-N 416.521 4.916 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2Br)N1 587681128 WNDSZQNRGDHVQM-HUTHGQBESA-N 424.111 4.846 30 1 HJEF CCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878656 OFCDKJHAXRGSNO-UHFFFAOYSA-N 402.321 4.995 30 1 HJEF C[C@]1([C@H](C#N)c2c(F)cccc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729384 IBPOJBKBJYPKEN-NRXGSXMXSA-N 410.798 4.647 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccccc2)cc1 1857616046 IYUAFEOPOORJOI-UHFFFAOYSA-N 406.530 4.891 30 1 HJEF Cc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(Br)cc1 96930226 WXUHORCKLONNRG-UHFFFAOYSA-N 410.291 4.524 30 1 HJEF CSc1sc(C)cc1[C@H]1C2=C(CCCC2=O)N(c2cccnc2)C(=N)[C@@H]1C#N 169689293 YDFMJIZKFCFWNE-CRAIPNDOSA-N 408.552 4.901 30 1 HJEF C=CCc1cccc2[nH]c(-c3c(I)cnn3[C@H](C)CC)nc12 587181211 OOXWZPYDCGHYDQ-LLVKDONJSA-N 406.271 4.731 30 1 HJEF C#CCOc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br 587375716 FQCQHZSOTRILAP-KRWDZBQOSA-N 420.690 4.712 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(C)CCC#N)cc2)N1 587742187 QJMCCVXLXHYMJI-XCLFUZPHSA-N 402.311 4.562 30 1 HJEF CCOc1cc(OCC)c(/C=C/C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587899853 FIQJZXXLKLUADG-DHZHZOJOSA-N 400.858 4.644 30 1 HJEF COc1ccc(C(=O)/C=C/c2ccccc2OC(=O)c2ccccc2OC(C)=O)cc1 1857772992 BAYUIDOQHNRSTJ-DTQAZKPQSA-N 416.429 4.736 30 1 HJEF N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055573 SLKBBVGHUORAPV-IRLDBZIGSA-N 403.869 4.615 30 1 HJEF N#Cc1cccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)c1 4238641 SGYAGRQHAPEYCQ-UHFFFAOYSA-N 415.840 4.506 30 1 HJEF O=S1(=O)C=C(OCc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)O1 40895976 BFXXIQBFCMYQEE-UHFFFAOYSA-N 406.503 4.629 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(C(F)(F)F)cc2)N1 587718168 YRODERGQCFIBTQ-DYZYQPBXSA-N 413.212 4.908 30 1 HJEF C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1 653803611 HANZLWXIEJCPRN-BHGWPJFGSA-N 410.840 4.583 30 1 HJEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1 13802144 MLFZLSSXKIXWMH-GOSISDBHSA-N 413.905 4.619 30 1 HJEF CCCCCCCc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O 85888923 ROLBJWWAILRAHU-UHFFFAOYSA-N 402.443 4.542 30 1 HJEF CC1=C[C@@](C)(O)[C@@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/C=C/[C@]1(C)C=C(CO)C(=O)[C@@H]1C 142517642 YPELKNYMLKTHOB-CZJGSTMKSA-N 424.581 4.786 30 1 HJEF C=C1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 238759709 PKEPHVQAGVWWSL-UBOZPQRFSA-N 416.558 4.739 30 1 HJEF biogenic C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2[S@@](=O)Cc1ccccc1 253740262 UUSTTWYOIMQPSQ-DLAZHCBNSA-N 422.590 4.791 30 1 HJEF COc1ccc(OC)c(/C=C2\CSC/C(=C\c3cc(OC)ccc3OC)C2=O)c1 299834896 VSSJKPHVYKCKHX-BEQMOXJMSA-N 412.507 4.504 30 1 HJEF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc2N1 587126841 NJRFXAWYAMGRDH-KGFZYKRKSA-N 407.293 4.892 30 1 HJEF COc1ccc(C=C(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2O)cc1 1857621604 KDOSTLHBGXFZMC-UHFFFAOYSA-N 420.461 4.850 30 1 HJEF CC(=O)C1=CC[C@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 72102806 HTFATXFPKRUXLX-HXUWFJFHSA-N 424.349 4.953 30 3 HJEF CC(C)CCN/C(=N\C#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 3932066 JIOGHZHDRQMSBB-LSHDLFTRSA-N 419.529 4.653 30 1 HJEF CC(C)=CC(=O)/C=C(\C)CCC[C@]1(C)OC(=O)[C@@H](C(=O)c2ccc(O)cc2O)[C@@H]1C 15219188 OFAXVXGIEWFHQV-WLFCGUCYSA-N 414.498 4.500 30 1 HJEF CCCCC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)OCC)cc2)[C@@H]1c1ccccc1 165781442 MCFUOUZLUPZJBC-OAQYLSRUSA-N 407.466 4.523 30 1 HJEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(OC)c(OC)c(OC)c1 169329719 JXLQKYFQQIQLFY-UHFFFAOYSA-N 421.540 4.990 30 1 HJEF N#Cc1cccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178734 JUTRNLPMBPRASO-UHFFFAOYSA-N 413.140 4.725 30 1 HJEF COC1=CC(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587355513 YEOGGWANXDQYGZ-NOZRDPDXSA-N 416.404 4.512 30 1 HJEF C=CCOc1c(Br)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587375543 DJWUHJUAJLUQNL-QGZVFWFLSA-N 418.287 4.620 30 1 HJEF Cc1c(F)ccc2c1[C@@](c1ccc(C#N)cc1)(c1c(N)sc3c1CCC3)NCC2 962140988 AIFVXJYEHSENAT-DEOSSOPVSA-N 403.526 4.576 30 1 HJEF CCCCC#Cc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675395 WXBGUTRADIFGQM-RPLLCQBOSA-N 412.533 4.965 30 1 HJEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2)cc1 49069000 XCFBMPNTJRTYBA-YDWXAUTNSA-N 412.283 4.838 30 1 HJEF CCCC[C@H](CC)CNC(=O)[C@H]1CCCN1c1nc(-c2ccc(C#N)cc2)cs1 82194851 IAYACFSSYQWRDK-LAUBAEHRSA-N 410.587 4.983 30 1 HJEF C/C=C(\C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)CC)OC=C3[C@H]12 100091191 GFTHCZMPYKVNIC-GETGECRZSA-N 416.901 4.546 30 1 HJEF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C#N)cc1OCCC(F)(F)F)O2 587382346 OZZRSARJXMCGEJ-HXUWFJFHSA-N 404.388 4.661 30 1 HJEF Cc1ccc(-c2ncncc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587880609 UEYYFPBPFSLPIV-UHFFFAOYSA-N 424.331 4.778 30 1 HJEF N[C@@H](c1ccccc1)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882992 QUXQZIKRLZXVGC-DEOSSOPVSA-N 423.343 4.752 30 1 HJEF N#CCCn1cc([C@H]2NCCc3cc(-c4ccccc4)ccc32)c(-c2ccncc2)n1 962672596 YOSUJMYADXMTOY-SANMLTNESA-N 405.505 4.761 30 1 HJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(N(C)c2ccc(C#N)cc2)cc1 963610428 PNTDMGZEVSEEMY-WGDIFIGCSA-N 413.521 4.967 30 1 HJEF C=CC/C=C/Cc1csc(C(C)(C)[C@@H](O)C/C=C\C(=C)CCNC(=O)OC)n1 14611715 WOVFSYAJXQSJES-KCYMSXPDSA-N 404.576 4.705 30 1 HJEF COc1cc(OC)c(-c2cnc(C)s2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 35274517 FDEKPDOTOVGZRX-CMDGGOBGSA-N 409.463 4.730 30 1 HJEF C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1 66166629 KOKMBZJOVKNCIL-PCLIKHOPSA-N 408.454 4.671 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5[nH]c6ccccc6c5C4)[C@H]3C[C@H]12 82051367 QAPYSNAQHVNAOI-RHQNAODGSA-N 404.554 4.840 30 1 HJEF C[C@@]12CC3CC(/N=C(\N)Nc4ccccc4I)(C1)C[C@@](C)(C3)C2 100653338 OGAVVWZTKYWFNT-BHJVWRQASA-N 423.342 4.767 30 1 HJEF C=C1CCC[C@@H]2Nc3ccc(C)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 169346906 JDNQATZHFPHMNT-VXKWHMMOSA-N 416.974 4.789 30 1 HJEF CCOc1ccc(Nc2c(CC)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 253679313 SYCWDLZRLLVUFE-QAQDUYKDSA-N 418.545 4.592 30 1 HJEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)O1 587331608 BDZQOISDZAVMBX-AMWHOVMPSA-N 407.441 4.500 30 1 HJEF O=C[C@H](c1nc2ccccc2s1)[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961618253 ZIFCPLTXUPOXKX-YJBOKZPZSA-N 413.340 4.761 30 1 HJEF Nc1cccc(-c2ccc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cc2)c1 1911577890 HTLSIHJKPIRIOC-UHFFFAOYSA-N 415.493 4.505 30 1 HJEF COC(=O)CCC(=O)OC[C@@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]3CC1)C2 2356685949 MGYIBPCLTDVOCT-JIHLVFODSA-N 416.558 4.631 30 1 HJEF N#Cc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1 13610332 GSJSXDQXHDAYLZ-UHFFFAOYSA-N 407.477 4.997 30 1 HJEF N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccc2c(c1)OCO2 13780364 GDQDVXMTUXPLTQ-UFWORHAWSA-N 405.431 4.553 30 1 HJEF C#CCN(CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1)Cc1ccccc1 222445869 DQRIFZHWVSYDLG-UHFFFAOYSA-N 409.485 4.974 30 1 HJEF N#Cc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(C#N)cc4)ccn3)c2)cc1 238809209 MPOKGLPNBXGRDG-UHFFFAOYSA-N 410.480 6.228 30 1 HJEF N#CC[C@@H]1CC2=C(CCC[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)O1 587333387 GFYBWZHFYKWIRM-OUPRXKBMSA-N 405.425 4.770 30 1 HJEF CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 2356732141 ZXQPFGVRKHFTFV-IGJOJHROSA-N 417.546 4.728 30 1 HJEF CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O 13559376 WGQCJFCBEWDYFX-FQEVSTJZSA-N 424.440 4.745 30 1 HJEF CCOC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c([C@@H](C)CC)c2)cc1 96924069 SXCXKBJSKSFRRE-SVWBTXMESA-N 424.493 4.945 30 1 HJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(CCC(=O)ON3C(=O)CCC3=O)c2c1 587643434 UHYSCYSPPPXTGM-MRXNPFEDSA-N 418.493 4.888 30 1 HJEF CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 1857552851 KLOWARUQPQJIBI-ACRUOGEOSA-N 417.475 4.545 30 1 HJEF C=CCc1cc(/C=C/C(=O)c2ccc(OCCCC(=O)OCC)cc2)c(OC)cc1O 1857572151 DSLXVMRCVKDOQS-SDNWHVSQSA-N 424.493 4.748 30 1 HJEF C=C1C=C2[C@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C(=O)C=C(C)C 2356652506 GDSJHIMPNZMFSO-SRJSDZBNSA-N 402.531 4.570 30 1 HJEF CC(=O)C1=CC[C@@H](c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 72102807 HTFATXFPKRUXLX-FQEVSTJZSA-N 424.349 4.953 30 3 HJEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccn1 73278533 ZSFXMXYSDYMBIW-SHWUQSHWSA-N 421.581 4.815 30 1 HJEF C[C@H](/C(O)=N/Cc1ccc(F)cc1)N1Cc2ccc(-c3cccc(F)c3)nc2C1=O 82084025 VNIHPKSXZGWFCZ-CQSZACIVSA-N 407.420 4.528 30 1 HJEF CCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c1 103276525 RRKXUECAAPAJDC-UHFFFAOYSA-N 401.503 4.689 30 1 HJEF COc1ccc(-c2cc(-c3cc(C(C)C)c(O)cc3C)[nH]c(=O)c2C#N)cc1OC 103285273 SSFADTXFGCGNGL-UHFFFAOYSA-N 404.466 4.735 30 1 HJEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2cc(Cl)ccc12 1857571204 QIXCNOZMZBXREG-UYAOXDASSA-N 402.277 4.759 30 1 HJEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CO[C@H]3[C@H]2C2CCCC2)cc1Cl 58569241 LBEKTJBRSKFIBJ-FGZHOGPDSA-N 421.884 4.592 30 1 HJEF C[C@H](CC#N)[C@@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568533 DXHIIFFGAOGDAX-FVFQAYNVSA-N 403.409 4.938 30 1 HJEF [N-]=[N+]=Nc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655951 DSTPJFKKSQGKLX-UHFFFAOYSA-N 403.348 4.972 30 1 HJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c[nH]c(=N)[nH]c-2n1 587965904 ZQKZSHFNZJXAHJ-NTGVFLOYSA-N 409.578 4.654 30 1 HJEF COc1ccccc1-n1cc([C@H]2C3=C(CCCC3=O)Oc3ccc4ccccc4c32)nn1 1857631283 LGXKCVZKCGVAIE-RUZDIDTESA-N 423.472 4.961 30 1 HJEF CCCCCCCCn1cc(CN2C[C@H]3COC[C@@H](C2)O3)c2ccc(OC)cc21 1857745532 UXZMMMJANKERQY-SZPZYZBQSA-N 400.563 4.610 30 1 HJEF CC=C(C)C(=O)C1=C2C3=COC(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@]2(C)OC1=O 2356433869 XEBNYZYYHZZSJR-DAOPMYJZSA-N 414.885 4.610 30 1 HJEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1ccccc1 22927259 HKLUVFRJPYKSHN-SANMLTNESA-N 423.576 4.720 30 1 HJEF Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@]2(C)CF)cc1 34806834 QFKPNLSMGBEKGL-LJQANCHMSA-N 421.419 4.752 30 1 HJEF CN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)cc2)CC1 45227387 HPCIZVRQLBJSRR-UHFFFAOYSA-N 424.548 4.615 30 1 HJEF COCc1c(/N=C(/S)OC)[nH]cc2nc3ccc(OCc4ccccc4)cc3c1-2 100806173 SWTVADPQMYYHLO-UHFFFAOYSA-N 407.495 4.957 30 1 HJEF CC(=O)O[C@H]1C/C(C)=C\C(=O)C[C@@H](C)/C=C\[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 169292923 OILXFXJGVWFWDN-PGTAEMNASA-N 404.547 4.794 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c2ccccc12 587889110 VWYCSTJMQBURAA-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1O 587900771 UZXWEYVYAPRFIF-UHFFFAOYSA-N 416.496 4.979 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)C(=O)O)ccc1OC(F)(F)F 587914670 KZSBWGAIIPTHSH-UHFFFAOYSA-N 420.717 4.823 30 1 HJEF Cc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)nc(N2CCCCC2)n1 963209880 YTIGEHWAXJDZOX-CLJLJLNGSA-N 423.564 4.988 30 1 HJEF N#Cc1ccc(Nc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccn2)cc1 1772603693 JNJYDEGPYCBBBK-UHFFFAOYSA-N 400.463 4.651 30 1 HJEF CNC[C@H](C=CC(=O)O)CCC[C@H](CCCCC[C@H](C)C=O)Cc1ccc(O)cc1 2356709258 VGRLFKWYENOWKK-FUDKSRODSA-N 417.590 4.983 30 1 HJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)NC(=O)NCCO)CC[C@]23C)C1 2356715148 DEUAMKIXCAXPMV-IVTYTIQISA-N 418.578 4.548 30 1 HJEF C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1Cl 13587310 MPIGBQZXCYUSDC-OAHLLOKOSA-N 421.928 4.862 30 1 HJEF O=[N+]([O-])c1c(Cl)cccc1-c1cn(CC#CI)cc1Cl 27644617 FHANEJMEHCZUBO-UHFFFAOYSA-N 421.021 4.766 30 1 HJEF CCCC/C(C)=C/C=C/C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OC)oc1=O 28394325 SWMOWBSOZBUOAR-YJUGULSASA-N 417.502 4.974 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 103522672 NIVWOPLKLJAGFP-NNPKUPMGSA-N 418.449 4.970 30 1 HJEF COC(=O)c1cc2[nH]c(C=NOCc3ccccc3)nc2c(F)c1Nc1ccccc1 587189977 ICYPUJJBYILOFL-UHFFFAOYSA-N 418.428 4.783 30 1 HJEF N#CC[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553523 FQGWAEZFVSQFQM-WMZHIEFXSA-N 423.371 4.764 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)c(Br)c1Cl 587900438 PPYYQLLGZYVBFU-UHFFFAOYSA-N 416.054 4.568 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)C=CC(C)(C)O3)c1O 2356499695 IPBCKEVUQOQGHF-QFIPXVFZSA-N 406.478 4.658 30 1 HJEF CC1=C2CCc3cc(C(=O)Oc4cccc(C(F)(F)F)c4)ccc3N2CCC1=O 28353682 GKHYOAYNVHBUAN-UHFFFAOYSA-N 401.384 4.924 30 1 HJEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC 40431397 DQGRNPYPBZVMMV-CBXDKUCNSA-N 409.438 4.841 30 1 HJEF CC(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(C#N)c1 43022265 RWWSRAQMABLNAU-HSZRJFAPSA-N 423.476 4.972 30 1 HJEF COc1cc(-c2ccc3ncc(-c4cccc(/N=C(\C)O)c4)n3n2)cc(OC)c1OC 82082576 UNYDHZMQHRDXHY-UHFFFAOYSA-N 418.453 4.697 30 1 HJEF O=C(/C=C1/C(=O)N(CCCc2ccccc2)c2cccc(Cl)c21)c1cccnc1 101412721 SXBQIKGLHXZFIF-XDJHFCHBSA-N 402.881 4.981 30 1 HJEF C=C1CCC=C(C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(OC)OC 255222619 KHKOVGVTSNVTGM-DUZYSWGKSA-N 406.563 4.731 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)([C@@H](F)C#N)N1 587721381 PRCMTXBAAKKRAS-LOTHZSBOSA-N 411.677 4.881 30 1 HJEF CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1C 587876763 LVIKFHQHKNUHIZ-UHFFFAOYSA-N 423.727 4.624 30 1 HJEF COc1ccc(Cc2cc(C#Cc3cc(Cl)ccc3OC)c(N)c([N+](=O)[O-])c2)cc1 587899638 FKICCLPFTILVIE-UHFFFAOYSA-N 422.868 4.838 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403511 CKIDATLRUHCUAK-AWRJMTQMSA-N 400.607 4.502 30 1 HJEF CN(C)Cc1nc(O)c2sc3ccc(C#CCCCCN4CCCCC4)cc3c2n1 43197141 KEGTZWAXCSFQBQ-UHFFFAOYSA-N 422.598 4.619 30 1 HJEF Cn1nc(C(C)(C)C)cc1/C(O)=N/c1ccc2nc(-c3cccc(Cl)c3)nn2c1 82079186 QQSTYZPNMYALMF-UHFFFAOYSA-N 408.893 4.717 30 1 HJEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2cccnc2)c1 95575829 RXEKPKXECFTNJR-QFIPXVFZSA-N 402.494 4.526 30 1 HJEF CCCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1O 96913613 XPZVTRHOTIESJL-UHFFFAOYSA-N 423.904 4.762 30 1 HJEF O=C1/C(=C\c2ccc(O)c(O)c2)[C@H](c2ccc(O)c(O)c2)Oc2ccc(Cl)cc21 103216474 VXQFWSDHUIQSQG-CEMXSPGASA-N 410.809 4.562 30 1 HJEF N#Cc1cc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2cc1C(F)(F)F 587127573 XNKPKWOWTJAJMC-UHFFFAOYSA-N 411.265 4.895 30 1 HJEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 587862508 QCUZKQNWSAPSTD-CYBMUJFWSA-N 415.371 4.557 30 1 HJEF CC(C)c1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880276 VMPCQCRGZUWUDL-UHFFFAOYSA-N 405.281 4.735 30 1 HJEF CC1(C)OB(c2ccc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)s2)OC1(C)C 962670998 VZUSLWARZANMSF-HSZRJFAPSA-N 417.383 4.949 30 1 HJEF C=CC[C@H](NC(=O)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1)c1ccccn1 1772581723 JBIXUTVQGIWSJU-SFHVURJKSA-N 408.465 4.548 30 1 HJEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(C(C)C)CC3)c2O)c1 1857745708 SJSDZEAUCDHRTL-UHFFFAOYSA-N 406.570 4.748 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C(C)=CC)[C@@H]1OC(=O)C(C)=CC 2356577842 UDEUMDOZUGPOFS-ODIRANMTSA-N 416.558 4.960 30 1 HJEF N#Cc1ccc(-c2cccnc2)nc1SCC(=O)c1ccc(Br)cc1 2500636 MCURINQHKQRHMT-UHFFFAOYSA-N 410.296 4.753 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@H]12 82051187 BVOXDGZFFZFRNN-ZMJSCDAMSA-N 422.613 4.820 30 1 HJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1Cc1c2nc2cccc3c2c1CC3 587214864 FACMCNGMTODABB-FPXTYVPSSA-N 413.561 4.851 30 1 HJEF COc1ccc([C@@]2(CCC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587734613 RVHIIELFLKLAEO-RNODOKPDSA-N 403.295 4.678 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc(O)c(Br)c1C(F)(F)F 587913774 GXSMCDFKTANDPD-UHFFFAOYSA-N 406.585 4.630 30 1 HJEF COc1ccc(OC)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587935121 MPPLZJWYTFWOHD-UHFFFAOYSA-N 420.488 4.545 30 1 HJEF C[C@@H]1CC[C@]23C[C@]2(C)CCC[C@@H]3[C@]1(C)CCC1=CC[C@@](O)([C@H](C=O)CC(=O)O)OC1 2356558339 WAKQLWZVOPYDRL-SCPNJUHTSA-N 418.574 4.724 30 1 HJEF COc1cccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587340173 UKORPJBWNFMLKH-LADGPHEKSA-N 403.409 4.708 30 1 HJEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccc(C#N)cc1 587864568 LUOCDNXDIKFOSQ-UHFFFAOYSA-N 415.371 4.558 30 1 HJEF Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882608 HPZJNRQLFNLWQB-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF CC(C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)n1 587891472 GRHCJLGJAZIGQV-UHFFFAOYSA-N 418.246 4.500 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(OCC(F)(F)F)c([N+](=O)[O-])cc1F 587913001 SQWGKLHLDCXQPR-UHFFFAOYSA-N 403.715 4.737 30 1 HJEF O=C(O)c1ccc(C(=O)/C=C/c2cc(Br)cc(Br)c2)cc1 34167921 SUOJYMZBKMKRDX-LZCJLJQNSA-N 410.061 4.806 30 1 HJEF Cc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C#N)c2)n1 49803538 XRPBBRSXOKJEFZ-UHFFFAOYSA-N 402.461 4.784 30 1 HJEF COc1cc2c(cc1OC)[C@H]1O[C@](c3ccsc3)(C2)OC2=C1C(=O)CC(C)(C)C2 102853368 LFYQJHHKHNXEAH-GGAORHGYSA-N 412.507 4.906 30 1 HJEF C=CCOc1c(Cl)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587424327 YZGMONSWEAQFBG-VFNWGFHPSA-N 400.858 4.801 30 1 HJEF N#Cc1cccc(C(F)(F)F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893142 UUGUMMGOCAGFJP-UHFFFAOYSA-N 411.210 4.594 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(CN2CCCCC2)c1 587897689 PIFQNTTUVLEYLQ-UHFFFAOYSA-N 421.393 4.751 30 1 HJEF Cc1ccc(C(=O)N[C@H]2CC[C@H](Oc3ccnc4c(C#N)cccc34)CC2)cc1F 1772636585 GZACDNAICNLZMR-WGSAOQKQSA-N 403.457 4.674 30 1 HJEF CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1 1857629121 VHYABDGAAOHKQB-BGPOSVGRSA-N 403.265 4.883 30 1 HJEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@H](CC=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 165583349 PZLQIZLLFYIJLW-DWMMGJLHSA-N 418.530 4.598 30 1 HJEF N#C[C@@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@H]1c1ccccc1[N+](=O)[O-] 1857620568 NOWYQJMZYIKQKU-QUCCMNQESA-N 422.238 4.907 30 1 HJEF N#Cc1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40845819 FFADPVCKCRZBCT-UHFFFAOYSA-N 423.407 4.654 30 1 HJEF CCc1sc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3cccc(C)c3)[C@@H]2CO)nc1C 95667634 AMAQURXQVKTBMJ-QNWVGRARSA-N 403.551 4.846 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(OC)c(OC)c1 103993249 UTHIZEJFLUKRLA-OAQYLSRUSA-N 411.498 4.877 30 1 HJEF Cc1cc(Br)ccc1OCc1nc2cc(C#N)cc(Br)c2[nH]1 586981814 UJGXIMKWTNLVAF-UHFFFAOYSA-N 421.092 4.847 30 1 HJEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CC=C 587597126 SKBYPGGGZSVKIE-ZEQKJWHPSA-N 412.441 4.836 30 1 HJEF CCCC[S@@](=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897293 VZJXJFQRIMDLBO-HHHXNRCGSA-N 422.377 4.612 30 1 HJEF CC(C)(C)Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587897377 ZYVYKYQATMFNOF-UHFFFAOYSA-N 407.366 4.989 30 1 HJEF COc1ccc(Cn2cnc3cnc(Nc4ccc(/N=C(\C)O)cc4)cc32)cc1OC 82084586 FAJYBOVZWJTRQC-UHFFFAOYSA-N 417.469 4.848 30 3 HJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 104033280 OWRQSQKANUADSX-ODUYVQIQSA-N 413.857 4.818 30 1 HJEF Cc1ccc(NC(=O)CSc2nccc(Oc3c(C)cc(C#N)cc3C)n2)cc1 473121701 QUEVETCLGQPTLH-UHFFFAOYSA-N 404.495 4.797 30 1 HJEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cccc(F)c12 587636029 XYYPMJDEQBXBNZ-FQEVSTJZSA-N 416.537 4.964 30 1 HJEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1C(C)C 587886578 MDDJIVZXBFHSQI-UHFFFAOYSA-N 414.336 4.943 30 1 HJEF CC(C)=C1NC(=O)C(C(C[C@@H](C[C@H](C)O)Nc2ccccc2)=Nc2ccccc2)=C1O 2356574734 LQVVUVSMCUMJAP-FXAWDEMLSA-N 419.525 4.637 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(CO)Cc1cc(C(=O)OC)cc(OC)c1O 39062756 ASNHSKFUJGXHTM-BTECGJQVSA-N 402.531 4.501 30 1 HJEF biogenic CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@H](C)[C@@H](O)C(=O)[C@H]2C1 40874560 ZNWQKMXMQWNIDO-PUJKACHHSA-N 420.549 4.923 30 1 HJEF COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](/C=C\C(F)(F)F)C2(C)C)c(F)c1F 114741045 BKACAEJQMLLGAV-XXJOZFEBSA-N 414.317 4.823 30 1 HJEF in-vitro CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(CC#N)ccc21 587468755 JSCSXYFVGVKNAR-HHHXNRCGSA-N 423.468 4.864 30 1 HJEF Cc1cccc([C@H]2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)c1 104109330 DTLOLGYMPAUNPX-FQEVSTJZSA-N 405.457 4.639 30 3 HJEF CN1C(=O)c2ccccc2[C@H](/C(O)=N/c2ccccn2)[C@H]1c1cn(C)c2ccccc12 4792572 KAXAOUBMSLQRFZ-XZOQPEGZSA-N 410.477 4.772 30 1 HJEF CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O 27212589 DUBHNQVGESAENE-YNOZVLIPSA-N 420.638 4.529 30 1 HJEF CC(=O)Nc1ccccc1-c1cc(-c2cnn(CC#N)c2-c2cc(C)cc(O)c2)ccn1 45289565 WHWDWSCKNAWILO-UHFFFAOYSA-N 423.476 4.775 30 1 HJEF N#Cc1ccc(-c2scc3c2C2(CCN(Cc4ccccc4)CC2)OC3=O)cc1 95604746 QDMONLCTMMZJMC-UHFFFAOYSA-N 400.503 4.948 30 1 HJEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC 587594270 NSMMTQLEXDZZCV-SQJMNOBHSA-N 418.445 4.841 30 1 HJEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(CO)Cc1cc(C(=O)OC)cc(OC)c1O 1772652608 ASNHSKFUJGXHTM-GZTJWTQYSA-N 402.531 4.501 30 1 HJEF Cc1ccccc1S(=O)(=O)Nc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1 1857762104 CDVRKLSPTPPBAJ-BUHFOSPRSA-N 417.490 4.568 30 1 HJEF C=CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587411632 FQONQCXXDUXKFX-VLIAUNLRSA-N 401.256 4.511 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c([N+](=O)[O-])cccc12 587888333 LDQDGLSNKZSZIW-UHFFFAOYSA-N 413.260 4.765 30 1 HJEF CCOC(=O)[C@@]1(CCCCCCC#N)c2ccsc2CCN1Cc1cccn1C 962396084 FFEYRHAXSYBAIG-HSZRJFAPSA-N 413.587 4.767 30 1 HJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356419486 UNLBVDZKMBYCGV-IZORYLLQSA-N 420.546 4.984 30 1 HJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356420545 FJVQUQNDZYLUJG-XDXNDJAKSA-N 416.558 4.628 30 1 HJEF Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCC[C@H](CN(C)C)C3=O)cc2)cc1 27308195 PVZXHBVVURMEIO-XWRAGHBUSA-N 403.522 4.928 30 1 HJEF N#Cc1c(O)nsc1Nc1cc(Br)ccc1OCc1ccccc1 28707481 WBFOPAMIGBVICE-UHFFFAOYSA-N 402.273 4.805 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)o1 103541455 RMMXJZCTFSPHIO-FHHIAAGZSA-N 400.228 4.624 30 1 HJEF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)c2ccsc12 146612008 PPZZVHQGMUTVLB-KPZWWZAWSA-N 401.451 4.908 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253693004 UKNLAUADKFJXMH-PSGZODSYSA-N 411.586 4.622 30 1 HJEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12 504772755 MMBRMLRSVQKWSL-BDTANJOSSA-N 422.569 4.623 30 1 HJEF biogenic N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)O1 587331611 BDZQOISDZAVMBX-DICJJSHDSA-N 407.441 4.500 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C(F)F)c(F)c1 587891654 DGVFPGZSZOWJOA-UHFFFAOYSA-N 404.190 4.920 30 1 HJEF Cc1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587897406 BMOCABQZORALDX-UHFFFAOYSA-N 417.155 4.836 30 1 HJEF N#CC[C@@]1(C2CCCCC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171886 CJEACUWLXRFAHQ-KDOFPFPSSA-N 400.828 4.647 30 1 HJEF 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406.295 4.785 30 1 HJEF CC(C)(C)OC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879951 MLYNQAWNXVXNOL-UHFFFAOYSA-N 418.320 4.659 30 1 HJEF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc12 963238245 ZVGKONPHTWBZQV-PPHZAIPVSA-N 417.402 4.832 30 1 HJEF Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2/C(S)=N/c1ccc(OC(F)F)cc1 5656362 FEOXOHPXLUFMCN-HKUYNNGSSA-N 403.498 4.822 30 3 HJEF O=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O[C@H]1CC(F)(F)F 29203766 FKTMEYCTKFTZJM-DZGCQCFKSA-N 411.729 4.801 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccc(C(=O)O)cc32)cc1 49872085 RAEVCUFENRFMMX-UHFFFAOYSA-N 423.513 4.681 30 1 HJEF COc1ccc(-c2nnc(N/N=C/c3cccs3)nc2-c2ccc(OC)cc2)cc1 96935218 BHDJNOSFRYQJCT-OEAKJJBVSA-N 417.494 4.730 30 1 HJEF O=C(NO)c1ccc(CCC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccoc2)cc1 169701394 QGCHLTPXOPTMNW-UHFFFAOYSA-N 416.433 4.582 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@@H](C)C[C@@H](OC(=O)/C(C)=C\C)C[C@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H]1O 195425925 UUQIWSHEXZBHKY-MXPZXWHKSA-N 418.574 4.752 30 1 HJEF CN(Cc1cccc(C#N)c1)Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1 473127011 ACBFMAKDJTUQME-UHFFFAOYSA-N 410.473 4.876 30 1 HJEF CCCCCCN(C)Cc1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cs1 1857602228 MSRPYQLIKRKXDL-UHFFFAOYSA-N 411.575 4.758 30 1 HJEF CC[C@H](C)NC(=N)c1ccc2nc(Nc3ccc(C(N)=N[C@H](C)CC)cc3)[nH]c2c1 1857627605 XOHWWSKXQGBLHS-CABCVRRESA-N 405.550 4.524 30 1 HJEF N#C[C@@H](Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1)OCc1ccccc1 61959098 MFAUBKCERHMVKX-JOCHJYFZSA-N 416.502 4.530 30 3 HJEF CCCCOc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26171948 UCQSOFOMGRBZPS-WGDIFIGCSA-N 412.489 4.841 30 1 HJEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O 587804131 BAKXHJIZYXZYEO-WYRIXSBYSA-N 406.295 4.655 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)F)ccc1Cl 587892368 QZEJAXAJJZCROU-UHFFFAOYSA-N 418.654 4.959 30 1 HJEF C=C(C)[C@@H]1CCC(C)=CCC=C(C)[C@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 2356370972 VEMVDCAUWIBDLU-VXNXHJTFSA-N 404.547 4.818 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356520134 BAMHPKTZTBFUOH-WIBRWZNQSA-N 408.538 4.847 30 1 HJEF CC(C)=CCC[C@](C)(O)[C@H]1Cc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)O1 2356580893 DNUMCRGNEMNOKV-NOZRDPDXSA-N 408.494 4.795 30 1 HJEF CC[C@H](C)C[C@@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356729839 OHRSQSHXRITGEV-KPLVRAHFSA-N 423.553 4.945 30 1 HJEF Cc1cc(Cl)ccc1-n1c(SCC#N)nc2sc3c(c2c1=O)CCCC3 28948885 ZHUJOCUUXXKDTR-UHFFFAOYSA-N 401.944 4.904 30 1 HJEF CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC 36178182 GBAYNJCGVHFQTM-UHFFFAOYSA-N 421.902 4.745 30 1 HJEF N#CC1(c2cc(C[C@H](O)C3CC3)cc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CC1 299836871 IERMXWSIWJAEFU-KRWDZBQOSA-N 412.415 4.512 30 1 HJEF C#CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C 587795076 QKMZIILOCMYYHB-JLCFBVMHSA-N 414.318 4.952 30 1 HJEF O=C(C[C@]1(C(F)(F)F)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)C(F)(F)F 963119075 YYWPCHAWHQPGBR-SMDDNHRTSA-N 419.287 4.761 30 1 HJEF CCOC(=O)c1nc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)sc1C 963193011 JRONZFURGAGPJX-RBBKRZOGSA-N 417.534 4.841 30 1 HJEF COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCCCC1 1857749477 KQCONUDTWXWLOV-UHFFFAOYSA-N 417.513 4.508 30 1 HJEF C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@H]23)C[C@@H](O)C[C@@H]1O 2356331492 JKFZMIQMKFWJAY-HZJIUQSWSA-N 410.598 4.848 30 1 HJEF CCCCCCCCCCCCCC[C@H](O)C(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590037 ALAYOLIEZSXQPY-SFTDATJTSA-O 416.623 4.879 30 1 HJEF endogenous,in-man O=S1(=O)C(/C=N/CCc2ccccc2)=C(O)c2sccc2N1Cc1ccccc1 103537301 KJQHJLAFWVCRBC-HZHRSRAPSA-N 424.547 4.638 30 1 HJEF C#Cc1ccc([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963853974 KWTMGEWGUNMMHP-QFQXNSOFSA-N 419.521 4.876 30 1 HJEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(CC=C)CC3)c2O)c1 1857644038 VWQYGXBOXPSELC-UHFFFAOYSA-N 404.554 4.525 30 1 HJEF COc1ccc(/C=C/C(=O)c2sc(Nc3ccc(Cl)cc3)nc2N)cc1O 96909348 QQUVSHNIHZGNKT-KRXBUXKQSA-N 401.875 4.733 30 1 HJEF C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@@H]1CCC1=CCOC1 238741446 PUEYPOOQZNJSBJ-SOKBWVMISA-N 402.575 4.982 30 1 HJEF Cc1[nH]c2ccccc2c1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589410 OGZIDGMSTNFFBE-RDGATRHJSA-N 410.429 4.953 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710010 PWUDMHFVXGAGIP-BMLIUANNSA-N 413.212 4.800 30 1 HJEF CS(=O)(=O)OC(COc1ccc2ccccc2c1)COc1ccc2ccccc2c1 2178320120 JASZECNVNXVMRB-UHFFFAOYSA-N 422.502 4.796 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356381269 GKUUGJSKENHZEX-CHOVIJNXSA-N 406.563 4.892 30 1 HJEF O=C(CCC/C(CC(=O)c1ccc(Br)cc1)=N\O)Nc1ccccc1 6575425 NYHLULSTEBJGGS-OQKWZONESA-N 403.276 4.661 30 1 HJEF N#Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1 13610338 WRZBXBIKXIYAGJ-UHFFFAOYSA-N 407.477 4.997 30 1 HJEF CSc1ccc(-c2ncccc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28897958 DGVFVGNXSMNOJP-WMZOPIPTSA-N 401.482 4.629 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C(OC(C)=O)=C(/CO)CCOC(C)=O 29390793 NTWSKJLRFAVVKR-AWUDRSFFSA-N 406.563 4.938 30 1 HJEF N#Cc1ccc(Nc2nccc([C@@](O)(c3ccc(Br)cc3)C3CC3)n2)cc1 169310989 YXPATMWABKEMON-NRFANRHFSA-N 421.298 4.500 30 1 HJEF CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)[PH](O)(O)O)cc1 169725020 PVLIAGHSQOVRQV-UHFFFAOYSA-N 413.495 4.938 30 1 HJEF C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]43CO)N2C1 255280435 XHILMTNXYVVWBM-GHRNFVRCSA-N 411.630 4.836 30 1 HJEF N#CC[C@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568618 HXZUZRCURWMULY-ZJSXRUAMSA-N 414.392 4.783 30 1 HJEF CCOC(OCC)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880236 UGVWGUFMZFVFJW-UHFFFAOYSA-N 420.336 4.775 30 1 HJEF Cc1ccc(C(=O)/C=C/C(=O)N(CC(C)C)[C@H](C(=O)NC(C)(C)C)C(C)(C)C)cc1 1857549228 TXHGAEJPLOFESS-JXVRESAISA-N 414.590 4.548 30 1 HJEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356483713 UIKODHRRIJEZLZ-SGKWCMOWSA-N 420.546 4.683 30 1 HJEF C=C1C=C2[C@@H]([C@H](C)[C@H](OC(C)=O)C(=O)C=C(C)C)C[C@@H](OC(C)=O)[C@@H](C)[C@H]2CC1 2356652504 GDSJHIMPNZMFSO-KFDQYGRZSA-N 402.531 4.570 30 1 HJEF COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(C#N)cc4)c3)cnn2CC#N)c1 45289717 VQXONMSUPBVAOV-UHFFFAOYSA-N 405.461 4.991 30 1 HJEF N#Cc1ccc(-n2c(=O)[nH]c3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1 169354052 MCDVXUOJBQYDOG-UHFFFAOYSA-N 413.440 4.954 30 1 HJEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@@]4(C)[C@H]3CC[C@]21C 253989116 UWFYSQMTEOIJJG-MBGHAOMCSA-N 416.945 4.608 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc2c1c(CO)cn2C(=O)OC(C)(C)C 587911368 QQXWQUNENIFOEN-UHFFFAOYSA-N 411.885 4.979 30 1 HJEF Cn1cccc1CN1CCc2sccc2[C@@H]1[C@H](C=O)c1nc2ccccc2s1 962397759 LVAUKOJMSVSZFQ-LAUBAEHRSA-N 407.564 4.778 30 1 HJEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](COC(C)=O)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 2356449633 SQVKCVQCOZWIKT-IQFVJIFQSA-N 404.547 4.797 30 1 HJEF CCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C[C@H]1C 13587305 VIKLRIJSXPFHQE-QGZVFWFLSA-N 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4.945 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@](C)(C=O)[C@H](O)CC[C@@]1(C)[C@H]3CC2 2356489125 KEMRJMGCJAQUAX-YZFBMDSUSA-N 400.559 4.613 30 1 HJEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@H]2C=CC(C)(C)O[C@H]12 2356780549 YXNQDRPTSYCMNI-XLHILCRZSA-N 424.493 4.914 30 1 HJEF CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1Cl)[C@@H]1C(=O)CC(C)(C)C[C@@]1(O)O2 17249188 UKZIJXQQAJBULQ-SFYKDHMMSA-N 402.918 4.791 30 1 HJEF N#Cc1cccc(C(=O)Nc2ccc3nc(NC(=O)C4CCCCC4)sc3c2)c1 28357641 SKCUUDFYKHFYOG-UHFFFAOYSA-N 404.495 4.939 30 1 HJEF O=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O[C@@H]1CC(F)(F)F 29203771 FKTMEYCTKFTZJM-UKRRQHHQSA-N 411.729 4.801 30 1 HJEF CCc1nc(N2[C@H](C#N)[C@@H](c3ccccc3-c3ccccc3C)[C@@H]2CO)sc1C 95795560 UITSKBFTJUEDFN-XPWALMASSA-N 403.551 4.846 30 1 HJEF COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC1Cc2ccccc2C1 100989231 MFMSLIOHRZHOEC-NZKCOSSBSA-N 417.505 4.524 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(Br)c1 587894680 VNXCRDHUSRZXBW-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF O=C1COCCN1c1ccc(/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1 1857636487 PCHKMIJRMFPQSD-YUMHPJSZSA-N 409.489 4.803 30 1 HJEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCC(Cc4ccccc4)CC3)[C@@H]2CC1 141173690 PEVQYMWVEUEPJQ-MYADMWQFSA-N 423.597 4.777 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587699566 XPEMVCICACQUGI-WYRIXSBYSA-N 408.698 4.877 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2c(Cl)cccc12 587888675 QEMHEZIXAROHHU-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1cccc([C@@]2(C#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961778749 RFNKRAJPADRUDQ-VWLOTQADSA-N 419.525 4.614 30 1 HJEF CCOC(=O)[C@@]1([C@@H](C#N)c2ccc(Cl)cc2)NCCc2c(Cl)cc(Cl)cc21 963104137 HDVQAMGRQAJHGG-FXAWDEMLSA-N 423.727 4.858 30 1 HJEF CC1(C)C[C@H]2[C@H](C=C([C@@H]3NCC(C)(C)c4ccc5c(c43)OCO5)[C@]3(C=O)C[C@]23C)C1 963390186 GNZKHWYYBVLIIL-AAZJEWIJSA-N 407.554 4.925 30 1 HJEF CC=C(C)C(=O)NCCC1=C(SC)C(=O)c2nccc3c2c1nc1ccccc13 2356535358 WXEMIYSXZJPISS-UHFFFAOYSA-N 403.507 4.526 30 1 HJEF COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1 45335524 CUXMKERULDFQJG-PFSMGOMWSA-N 412.486 4.502 30 1 HJEF COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2N)cc1 103168309 UKFWVFYEEMLMOF-MFKUBSTISA-N 415.522 4.710 30 1 HJEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224567379 VDHZKMQNVHKLNZ-FQEVSTJZSA-N 411.383 4.807 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)cc1 587906264 WXIJYVCPURDCBK-UHFFFAOYSA-N 419.864 4.628 30 1 HJEF NCCC1=C[C@H]([C@H](C=O)CCCCCCCC=CC[C@H](CCCO)C(=O)O)CC1 2356746651 KDYZCXJAKKEXLH-ZLNRFVROSA-N 407.595 4.637 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801279 SLDFOQSQCMALNO-SAXFMQSDSA-N 403.611 4.596 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CN2CCCCC2)c1 587882413 YTDSITBSMPHWIF-UHFFFAOYSA-N 415.364 4.690 30 1 HJEF O=C[C@@H](c1nc2ccccc2s1)[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961618252 ZIFCPLTXUPOXKX-QAPCUYQASA-N 413.340 4.761 30 1 HJEF N#CC[C@]1(c2c[nH]c3cc(F)ccc23)c2cccc(F)c2CCN1[C@@H]1CCSC1 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30 1 HJEF N#Cc1ccc(C(=O)Nc2ccc3nc(NC(=O)C4CCCCC4)sc3c2)cc1 28379495 KFTAKUDJOCLIHL-UHFFFAOYSA-N 404.495 4.939 30 1 HJEF CC(C)(C#N)c1ccc(NC(=O)C2=CCN(c3ncccc3C(F)(F)F)CC2)cc1 40952398 JXEAJXWJKWGKFD-UHFFFAOYSA-N 414.431 4.677 30 1 HJEF COc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1 49113173 MQFYCQGGTLNCQD-KQSCOELBSA-N 402.903 4.940 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5ccccc45)[C@H]3C[C@H]12 82053014 LCQRCCPIMXJTDR-XMMSGYHISA-N 406.570 4.923 30 1 HJEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)C[C@H](C)c1ccccc1 82065106 JQAYLENJRYDEEE-PMOQBDJRSA-N 421.541 4.530 30 1 HJEF C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2ccccc2oc1=O 95576537 LUFQJRNXBAEQOH-UUYOSTAYSA-N 406.423 4.661 30 1 HJEF CO[C@H]1CC[C@@H]2[C@@H]3O[C@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 102007178 IWSYWYWEJDKUCG-WRZRTPIESA-N 412.570 4.996 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1 103544291 PRTRZFMXMKGCMQ-MHIBAPTDSA-N 418.493 4.855 30 1 HJEF C#CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Br 587457223 WOUBIIZOCOFZDH-HXUWFJFHSA-N 415.283 4.826 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(I)cc1F 587917936 WGGWZUSRZJGILW-UHFFFAOYSA-N 404.581 4.631 30 1 HJEF C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1 1772614995 LUBARENMFIYPEK-BVZFJXPGSA-N 420.461 4.753 30 1 HJEF CCCCCCCCCC(=O)NC[C@@H](NC(=O)CCCCCCCCC)C(=O)O 1857584454 ACHICFCZYLCNET-HXUWFJFHSA-N 412.615 4.953 30 1 HJEF COc1cc(O)c(C(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1 2356660772 UEPQVEVLUOQYGC-UHFFFAOYSA-N 420.461 4.893 30 1 HJEF CC1=C2O[C@]3(C[C@]2(C)C(C)=C(C(=O)O)C1=O)[C@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@@]13C 2356732796 YBYNSKQXIRSCQF-WXBDYVPWSA-N 414.542 4.851 30 1 HJEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@@H]2C=CC(C)(C)O[C@@H]12 2356780548 YXNQDRPTSYCMNI-RWAHWCJQSA-N 424.493 4.914 30 1 HJEF CCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2131488 QMWIFRGRMGOLIY-YDTDLRAKSA-N 400.559 4.998 30 1 HJEF biogenic COc1ccc([C@]2(C[C@@H](C)C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587733540 OJUPMDPESDLVPJ-LKBUQDJMSA-N 417.322 4.924 30 1 HJEF CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2 34800538 NAFNDRDUGFOXIC-UPVQGACJSA-N 402.623 4.864 30 1 HJEF N#Cc1nnn([C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c1-c1ccccc1 653719052 FEJRCQNQIYMCGG-IBGZPJMESA-N 409.280 4.610 30 1 HJEF O=C1C(N2CCCC2)=C(Cl)[C@@]2(c3ccc(F)cc3C[C@@H]3CCCN32)c2ccccc21 963113594 UXLVYASFJFVTOR-AVRWGWEMSA-N 422.931 4.832 30 1 HJEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12 1857578142 GPJNTPRAIVNMNT-QUCCMNQESA-N 402.277 4.759 30 1 HJEF C=C1[C@H]2C[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@@](C)([C@H](OC(=O)CC)C2)[C@@H]13 2356481673 XTMOFLWTKKKLJA-YVDLVHPISA-N 418.574 4.586 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@@H]3O[C@]3(C)[C@]21C 2356610941 CSSGXDLJYUSHNP-KUYSSRPPSA-N 416.558 4.748 30 1 HJEF C=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CC[C@H](OC(=O)C(C)=CC)[C@H](C)[C@]12C 2356670473 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C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(Cl)cccc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c1ccc2nc3ccc(/C(O)=N\CCCCc4ccncc4)cn3c(=O)c2c1 29561723 JQVAWMSBAISJQT-UHFFFAOYSA-N 414.509 4.694 30 1 HJEF C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)/C(=N\OCc2ccccc2)C[C@@H]1c1ccccc1 66129574 AAQYRNBYIMCLCE-FGPJAZOMSA-N 418.537 4.581 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nnc2-c2cccnc2)cc1 587919277 XJQNIXXKJOYPII-UHFFFAOYSA-N 418.909 4.680 30 1 HJEF C=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C 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Cc1cc2c(c3oc(=O)c(CCCC#N)cc13)C(=O)c1c(OC(C)C)cccc1C2=O 473084651 TUIMEZKHVVZKNZ-UHFFFAOYSA-N 415.445 4.510 30 1 HJEF N#Cc1ccccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576823 KTCFUYDUNFHEFJ-DHLKQENFSA-N 408.413 4.757 30 1 HJEF C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587731229 HZILFJINFPQBHA-MTJIALIYSA-N 403.295 4.677 30 1 HJEF CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H](CCCCN)C(=O)O 2356809707 ASEYQCQECHXIFA-NHCUHLMSSA-N 414.631 4.527 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)c(C#N)c2)N1 587682473 ZILYRROVQCBSGK-HUTHGQBESA-N 424.111 4.846 30 1 HJEF CNC(=O)c1cc(Oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2C)ccn1 587902257 OZUSIXJWKSQTRU-UHFFFAOYSA-N 406.869 4.604 30 1 HJEF CC(C)N1C(=O)[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2ccccc21 963194887 UOMKKWBGFFQQKD-VPUSJEBWSA-N 407.517 4.808 30 1 HJEF CCOC(=O)Nc1ccc2c(c1)[C@@H](NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2 1772634788 XOYMNQRJKZCEKR-SFHVURJKSA-N 408.458 4.551 30 1 HJEF COc1ccc(Nc2ncnc3c2[C@H](c2cccs2)C2=C(CCCC2=O)O3)cc1 1772656366 WNIRXRHHGHNTIU-LJQANCHMSA-N 405.479 4.822 30 1 HJEF CC(=O)Oc1cc(C(=O)C=Cc2ccccc2)c(OC(C)=O)c2c1OC(C)(C)C=C2 2356663290 AHAZROHWWDWMOF-UHFFFAOYSA-N 406.434 4.618 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C(C)=CC)CC[C@@H]2[C@@H](OC(=O)C=C(C)C)C1=O 2356738459 PRPHOIJGTAGZKE-IQTDLIMSSA-N 416.558 4.960 30 1 HJEF CCCCCCCCCCCC[C@H](C(=O)O)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356798252 PATDLKJBYHWXRH-NFBKMPQASA-N 408.535 4.762 30 1 HJEF CNCc1cc(C#CCCN2CCSCC2)ccc1Oc1ccc(SC)cc1 28825138 KECSEMPMGDAAQZ-UHFFFAOYSA-N 412.624 4.711 30 1 HJEF in-vitro C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCCC(C)(C)O)=CC[C@H]23)C[C@H](O)C[C@H]1O 40566034 PCJCCRSAFHXCNU-GNGJMTINSA-N 416.602 4.614 30 1 HJEF CCCCCCCCCC/N=C(N)/N=C(\N)NCc1ccc(Cl)c(Cl)c1 42989579 INOKEBQHSMJBEO-UHFFFAOYSA-N 400.398 4.853 30 1 HJEF C=C(C)[C@H]1Cc2c(cc3oc4cc(O)c(OC)c(CC=C(C)C)c4c(=O)c3c2O)O1 58583532 AWFULCQUYOKYCM-MRXNPFEDSA-N 408.450 4.754 30 1 HJEF biogenic,in-vivo COc1ccc(CN/C(=N\O)c2cccnc2Oc2ccccc2OC(C)C)cc1 72182489 VWKWSFYYQNJJAG-UHFFFAOYSA-N 407.470 4.595 30 1 HJEF C=C1[C@H]2[C@@H](CO)C[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@H]2OC)C1(C)C 85546366 HEOOTQQPFCAXLM-XFHZLPGWSA-N 420.549 4.787 30 1 HJEF biogenic,in-vitro C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccccc2C#N)N1 587758477 XRWOMXFSYSXPIS-LRTDBIEQSA-N 410.290 4.874 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccnc3ccccc23)N1 587780285 ZVVMMVNPSYNVPC-PTPDTQQLSA-N 413.290 4.694 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961613970 JNBJLKDFVORMFX-LJQANCHMSA-N 402.719 4.882 30 1 HJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12 963114323 STENCDYONBBXPE-JPYJTQIMSA-N 402.429 4.506 30 1 HJEF CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O 34800406 VSGACOVOIOAIMH-XMMPIXPASA-N 420.546 4.907 30 1 HJEF Cc1cccc(-c2nc(NCc3ccc(C#N)cc3)sc2-c2ccc3ncnn3c2)n1 84740790 PRPWREAEINLLOR-UHFFFAOYSA-N 423.505 4.707 30 1 HJEF C=C[C@H]1C[N+]2(c3ccccc3)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 169300930 DPPFQHISSOGLQW-XCDRCQIASA-N 401.530 4.879 30 1 HJEF CC(C)Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(N(C)C)cc2)[C@@H](C#N)C(=N)O3)cc1 169723815 RLFDJJFCWFXNJN-NHCUHLMSSA-N 413.525 4.983 30 1 HJEF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cccc(C#N)c3[nH]2)c1C=O 586967729 DQJJBTRKWRZQPA-UHFFFAOYSA-N 421.913 4.746 30 1 HJEF N#Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Br 587541448 UTRGBIIPFWNDPZ-NQIIRXRSSA-N 422.234 4.729 30 1 HJEF N#Cc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542118 XASGQOHUNODQIT-GHTZIAJQSA-N 422.234 4.729 30 1 HJEF N#CC[C@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552891 DDIYXMCNXVQRIM-DENIHFKCSA-N 409.800 4.955 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCCC#N)c2)N1 587732086 KSOZYRHKVLGBSB-RBZFPXEDSA-N 403.295 4.894 30 1 HJEF N#Cc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893039 RRBISJCMXYAZLB-UHFFFAOYSA-N 411.210 4.594 30 1 HJEF C[C@]1(/C=C2\Nc3ccccc3NC2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193840 LXOZBUHMPUGNGS-GDCXASCVSA-N 420.516 4.973 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C(C)(C)[C@@H]1OC(=O)C(C)=CC 2356719560 BIVCQGLUAJLXHM-RSWYDHGNSA-N 414.542 4.570 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@H](O)CO 43781188 SQYJRUFNBSYSAI-QUCCMNQESA-N 400.556 4.533 30 1 HJEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82158622 GMSORNXAHANSTF-OALUTQOASA-N 417.557 4.656 30 1 HJEF CCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CC(=O)OC)C1=O 100894248 LUUXPJHYFAPQAU-QGZVFWFLSA-N 412.523 4.531 30 1 HJEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 139884561 QJSWSNAZIVGTFZ-OYVYHWHUSA-N 414.885 4.610 30 1 HJEF COc1ccc([C@]2(CCC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587729378 CLAVRZHVTKXPNZ-RBZFPXEDSA-N 403.295 4.678 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cscn2)cc1 587898368 HAPYREHBSMQRGX-UHFFFAOYSA-N 401.318 4.827 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(C(=O)O)sc12 587898998 QOMIHJXNFSDZEZ-UHFFFAOYSA-N 418.301 4.617 30 1 HJEF Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)c3cc(-c4ccncc4)[nH]n3)c2)cc1 1772636604 INRMSMVPXODDHZ-MDZDMXLPSA-N 408.461 4.929 30 1 HJEF C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@H](OC(C)=O)C=C(C)CCC=C(C)C(=O)C[C@H]12 2356681721 DAZXNYZIFCXZQR-GKMGCJOJSA-N 402.531 4.714 30 1 HJEF C=CCN(C)c1nc(N[C@@H](C)CCc2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067230 DAJGSRLDXWCZGV-SFHVURJKSA-N 419.529 4.728 30 1 HJEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C1 82158621 GMSORNXAHANSTF-RBUKOAKNSA-N 417.557 4.656 30 1 HJEF C#Cc1cccc(Nc2nc(NCc3ccccc3)nc3cc(OC)c(OC)cc23)c1 95560420 GLNOFHHGOQCQNQ-UHFFFAOYSA-N 410.477 4.984 30 1 HJEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC 587594269 NSMMTQLEXDZZCV-PXDATVDWSA-N 418.445 4.841 30 1 HJEF CC(=O)O[C@@H]1C=C2C(=O)CC[C@@H]2[C@@]2(C)[C@@H]1[C@@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O 2356791893 JCNJABPEFDPNRP-NIQUXPMTSA-N 416.558 4.628 30 1 HJEF N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 34295295 CJGXYYFKCJYCCP-JOCHJYFZSA-N 405.498 4.644 30 1 HJEF N#Cc1c(N[C@@H]2CCCNC2)cc(Nc2ccc(-c3ccccc3)cc2)n2nccc12 45253783 AAWAQNVJHUBACA-OAQYLSRUSA-N 408.509 4.780 30 1 HJEF N#Cc1ccc2c(c1)C[C@@]1(c3ccsc3)Oc3c(c(=O)oc4ccc(F)cc34)[C@H]2O1 102818250 AJRDBHFXHBFMFQ-REWPJTCUSA-N 417.417 4.773 30 1 HJEF C=C1CCC[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)C/C(OC(C)=O)=C(/CO)CCOC(C)=O 169308548 NTWSKJLRFAVVKR-UKEMKFSGSA-N 406.563 4.938 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2Cc2ccccc2C#N)N1 587759193 ZLVINYBDBHZFIH-PEBXRYMYSA-N 424.317 4.933 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc3ncccc3c2)N1 587776415 CGDXYZKFUPAGFV-ZSEKCTLFSA-N 410.290 4.828 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1F 587891545 JOBDPXLACUTQQN-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF COC(=O)C1=CC[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](O)[C@@]2(C)[C@H]1C=O 2356855963 RVBLPMURDZANJY-NWPLHWHGSA-N 416.602 4.941 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@@H](CCCC)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40564458 FRFCQTLMJOCXQO-CSPKUESZSA-N 418.574 4.541 30 1 HJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(SCC(=O)O)=CC1=O 43574812 JLDMUTJXHLUZQG-APQCTARYSA-N 402.556 4.955 30 1 HJEF Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@H]3c1ccc(Cl)cc1Cl 45284589 XIQNCZJYIKIAJJ-JTQLQIEISA-N 403.294 4.840 30 1 HJEF O=C(C[n+]1ccn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(O)cc1 96910400 ZXUUZIRBLCWPAU-UHFFFAOYSA-O 409.465 4.826 30 1 HJEF C=CCc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 103234539 AXZQWIHDTFQQAG-UHFFFAOYSA-N 404.800 4.680 30 1 HJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1Cc1c(C)ccc(C(=O)OC)c1O 169335960 YVWAALAUMKEFKM-QDPPLXMDSA-N 414.542 4.982 30 1 HJEF COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)(c1cccc(Cl)c1)[C@@H](C2)C3=O 587417627 DGSYVBVXXAFIHF-RDPSFJRHSA-N 401.849 4.911 30 1 HJEF C=C(C)[C@@H](O)Cc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2 14692094 KWRHIVVLDZCPHZ-IBGZPJMESA-N 420.461 4.535 30 1 HJEF biogenic CCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N 38147480 RRICPYYEZJNQFC-UHFFFAOYSA-N 407.495 4.858 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OC[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791591 QBLPQGCPHVNTFS-CKSCWITQSA-N 418.618 4.549 30 1 HJEF N#Cc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)cc1 45168152 RIMBXGOZTXQFCZ-UHFFFAOYSA-N 422.532 4.826 30 1 HJEF CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(Br)cc1 96930235 ZMDCGECYAONQQQ-UHFFFAOYSA-N 424.318 4.778 30 1 HJEF Cc1cccc(N=C(S)N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)c1C 253982855 HBRWNEQZJDVVGI-UHFFFAOYSA-N 423.542 4.955 30 1 HJEF Cc1cccnc1NC(=O)C[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189112 CAWDBZZZTWVPSJ-JYFHCDHNSA-N 410.521 4.757 30 1 HJEF O=C(Nc1ccc(C#Cc2ccc3nccn3n2)cc1)Nc1cccc(C(F)(F)F)c1 1772649187 ZGZGMIIAIXDTAO-UHFFFAOYSA-N 421.382 4.792 30 1 HJEF Cc1cc2c(c(/C=N/Cc3ccccc3)c1)O[C@]1(C=C2)Oc2ccccc2C(=O)N1C 1858529 NLTBEDIFHCLABG-XOTBCMANSA-N 410.473 4.838 30 1 HJEF O=C(O)COc1cccc2c1CC[C@@H](CON=C(c1ccccc1)c1ccccc1)C2 26019350 AEBAHBUKQCAIJY-LJQANCHMSA-N 415.489 4.724 30 1 HJEF CCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC 44247308 VHFCYCYYAGYINR-UHFFFAOYSA-N 410.575 4.696 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 53298361 DMQVPFOEMJYGEC-UHFFFAOYSA-N 413.525 4.834 30 1 HJEF O=C(OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1)c1ccc(F)cc1 64528496 USHXQDWLBSCRJF-UHFFFAOYSA-N 418.449 4.981 30 1 HJEF C=C1CC([C@@]2(CCCCC3OCCO3)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587485571 ITGDQJWUEVVWNC-XMMPIXPASA-N 400.515 4.948 30 1 HJEF N#CC[C@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568617 HXZUZRCURWMULY-XUZZJYLKSA-N 414.392 4.783 30 1 HJEF C=CCOc1c(OC)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587803030 VMMHPNUFWPDKKV-CWTRNNRKSA-N 406.295 4.785 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(N)c2c1CCN(C(=O)OC(C)(C)C)C2 587909878 BNMKQVLZIIJDIA-UHFFFAOYSA-N 412.917 4.624 30 1 HJEF CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 27208643 DUBHNQVGESAENE-LBQYIXQYSA-N 420.638 4.529 30 1 HJEF Cc1cc([C@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1 28892653 UTNBQROSKIERML-RTBURBONSA-N 403.438 4.559 30 1 HJEF COc1cc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)c2cc1OC 103256190 ROLMZAHZCPGZSJ-UHFFFAOYSA-N 422.448 4.878 30 1 HJEF N#Cc1cc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2cc1C#N 587138982 YPPDXVJZDNTYJF-UHFFFAOYSA-N 400.344 4.617 30 1 HJEF N#CC[C@@]1(c2cc3cccnc3s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616586 FFEFDBMQXFUZSM-XXBNENTESA-N 414.442 4.773 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(Br)c2)N1 587678646 KYONOLHNJSVNIB-BMLIUANNSA-N 424.111 4.652 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCCC#N)c2)N1 587728981 BOOSTOCPZLUURP-XCLFUZPHSA-N 403.295 4.894 30 1 HJEF N#Cc1ccc(-n2cc(-c3cccc(C(F)(F)F)c3F)nn2)cc1C(F)(F)F 1772604862 HQYGJHUHNXGADP-UHFFFAOYSA-N 400.257 4.983 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)O[C@@H](CO)COC(C)=O 2356611818 LFXKMQSYTSCJPN-WRUJZFPBSA-N 420.590 4.979 30 1 HJEF CCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 26467270 OCZSFVBWWMYLHE-WPCWPIEDSA-N 414.634 4.892 30 1 HJEF CCCCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1 95587358 RDNZAHVAVCQAKB-UHFFFAOYSA-N 412.559 4.533 30 1 HJEF COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCCC3)cc1)C2=O 299853761 PMWLFTSGJFLDTC-CAPFRKAQSA-N 407.510 4.609 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H](OC(C)=O)C(=CCO)COC(C)=O 2356589418 XKSHVSAIYAQZDQ-QTTGFBFGSA-N 406.563 4.589 30 1 HJEF N#CCCN(Cc1ccccc1)[C@@H](CCc1ccccc1)C(=O)NC1CCCCC1 72142300 HWLNDEBVWQUPHH-VWLOTQADSA-N 403.570 4.853 30 3 HJEF CC(C)(C)n1nnnc1[C@@H](c1cc2ccccc2o1)N(CCC#N)Cc1ccccc1 95571176 YURAPFZVKZZHQE-JOCHJYFZSA-N 414.513 4.680 30 3 HJEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 26467431 YEZCVXVCSBKOIE-UHFFFAOYSA-N 402.859 4.847 30 1 HJEF Cc1cc(C[C@H](CCCCN[C@@H](C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F 84603857 ZMHAKBVPPHBHEE-PXNSSMCTSA-N 404.501 4.767 30 1 HJEF CC(C)CCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O 100936144 OPHKTHRHRHCFLN-NXOQPILJSA-N 400.559 4.916 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)C[C@]2(C)[C@H]3C(C)=CC(=O)[C@@H]2[C@H]3C1(C)C 238747613 NFWZXVSKNLGGCD-PCSPVURESA-N 416.558 4.650 30 1 HJEF C=C[C@@H]1C[N@+]2(c3ccccc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 253634213 DPPFQHISSOGLQW-NGDDHLRKSA-N 401.530 4.879 30 1 HJEF CO[C@@H]1CC[C@@H]2[C@H](O1)[C@@H]1C=C(/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 299811313 IWSYWYWEJDKUCG-DICBIICKSA-N 412.570 4.996 30 1 HJEF N#Cc1cc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2cc1C(F)(F)F 587119864 JPUBVUOVWCZXQK-UHFFFAOYSA-N 413.325 4.596 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1Br 587894354 ZWBIQRAMVMFECP-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(C(=O)O)csc12 587898878 OBLQROYIKYLJGR-UHFFFAOYSA-N 418.301 4.617 30 1 HJEF CCOC(=O)c1cnc2c(C#Cc3cc(Cl)ccc3OC)cncc2c1Cl 587911669 LYDDQCIYETWEDZ-UHFFFAOYSA-N 401.249 4.522 30 1 HJEF CC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)CC=C(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 2356647775 GIWRFROSNZDMIG-SBFWRKJZSA-N 402.531 4.669 30 1 HJEF COC(=O)Cc1cc(O)c(C/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C)cc1O 14687344 DYVSMBJQKXZPCI-UQKTWAMLSA-N 400.515 4.954 30 1 HJEF CSc1ccc(-c2ncccc2[C@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 28897967 DGVFVGNXSMNOJP-SJLPKXTDSA-N 401.482 4.629 30 1 HJEF COC(=O)c1ccc(NCc2cncn2Cc2ccccc2C#N)cc1-c1ccccc1 40954697 QFUOCZMGAIAFQU-UHFFFAOYSA-N 422.488 4.869 30 1 HJEF C=C1[C@H](OC(=O)[C@]2(C)O[C@H]2C)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 523041656 PKEPHVQAGVWWSL-BCYIPZNWSA-N 416.558 4.739 30 1 HJEF biogenic O=CC(C=O)c1ccc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)cc1[N+](=O)[O-] 587262046 MUBWDYFQRCUAGW-UHFFFAOYSA-N 417.446 4.771 30 1 HJEF N[C@@H](c1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884620 OPJXFSWIDCYNDS-DEOSSOPVSA-N 423.343 4.752 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O[C@@H]2CCCCO2)cc1 587885938 GVYBNNUDEUENTQ-JOCHJYFZSA-N 418.320 4.609 30 1 HJEF O=Cc1c(-c2ccc(O)cc2)oc2ccc(C=CC(=O)c3cc(O)cc(O)c3)cc12 2356621533 FPXWFOSBZGUOER-UHFFFAOYSA-N 400.386 4.925 30 1 HJEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529220 LRCHGYTZIAZCJN-HSZRJFAPSA-N 400.474 4.931 30 1 HJEF C#CCOc1cccc(Cl)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587695851 SGCDMWPJZYVFSQ-WYRIXSBYSA-N 408.698 4.877 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc(Br)c1 587910861 WFWQLYLDXRFIKY-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF COc1ccc2c(c1OC)[C@@H](c1ccc(Oc3ccc(C#N)cn3)cc1)N(C)[C@@H](C)C2 962618776 FLPCSYKWHSNTFQ-UPCLLVRISA-N 415.493 4.729 30 1 HJEF N#CC[C@@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188776 WNUNWNVPIIXBLH-OXJNMPFZSA-N 422.834 4.699 30 1 HJEF C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49802709 VQOFDBAMMDVJMI-AHAWINGJSA-N 419.606 4.663 30 1 HJEF Cc1nc2cc(F)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1 299845087 KQTXWKJKIOAAAJ-OFAXGOBFSA-N 402.517 4.844 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)Oc2ccc(C#N)cc2)N1 587735655 WMZBQLHDAKMKHA-IZDJOXEWSA-N 403.295 4.677 30 1 HJEF Fc1ccc2scc(C#CCNCCCCN=c3cc[nH]c4ccccc34)c2c1 1857647426 WDLFVMWQMDFWRK-UHFFFAOYSA-N 403.526 4.844 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(C=CC(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 2356745989 LHXAMRZXSXXVSB-DEOSSOPVSA-N 408.494 4.688 30 1 HJEF N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cc(Cl)cc3Cl)n2)cc1 5933184 KSJPIAOFGOTCFG-UHFFFAOYSA-N 407.648 4.822 30 1 HJEF COc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C#N)c4)cc23)cc1 40891542 VDGOPHOLRUALIY-UHFFFAOYSA-N 410.437 4.898 30 1 HJEF C=C1/C(=C\C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@@H](O)C[C@@H]1O 100034799 BUDPDEVHCQIFNU-PUBYVPDWSA-N 412.614 4.928 30 1 HJEF in-vivo C=C(C)[C@H](O)CC[C@]1(C)C=Cc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2)O3)O1 205489738 HFGWCQLYUDZHJI-AOUJKTHWSA-N 422.477 4.686 30 1 HJEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@H]5O[C@H]5[C@@H](OC(=O)[C@H](C)CC)[C@@]4(C)[C@@H]2CC[C@@H]1C3 238751108 OYTNEAPSWUPTLE-WAOGNNLFSA-N 416.558 4.595 30 1 HJEF C=C1C[C@H](OC(C)=O)[C@@H]2[C@H](C(C)(C)OC(C)=O)CC[C@]2(C)C=C[C@@H](C)CC[C@@H]1O 2356799530 UNXILHAMJQZVCA-SUOJQRILSA-N 406.563 4.586 30 1 HJEF CCN(CC)c1c(C(=O)/C=C/c2ccc(Cl)cc2)c(-c2ccccc2)nn(C)c1=O 17196786 CKNAMVAAAUPELN-DTQAZKPQSA-N 421.928 4.843 30 1 HJEF CCC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)N(CC)CC)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 26470802 JUWFKXUAXIZLAM-ZIROWLHSSA-N 400.607 4.550 30 1 HJEF Ic1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901587 NVIXJSYDNLUPFM-UHFFFAOYSA-N 410.214 4.827 30 1 HJEF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5ccc(F)cc5C#N)nc4c3)o2)cc1 587158969 UFFKFIPJKRJJIR-UHFFFAOYSA-N 411.396 4.966 30 1 HJEF Cc1cc(C)n(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587885820 FELVMWXFWWBSTE-UHFFFAOYSA-N 412.320 4.506 30 1 HJEF CC1=CC2=C[C@H](C)C[C@@]23O[C@]2(CC(C)(C)[C@@H](Nc4ccccc4)[C@@H]2C1=O)[C@@H](C)C3=O 96928506 ANBMIWIAFRRDRM-GMUKEXQWSA-N 405.538 4.721 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1 103931439 FTQRGJWYJOUALE-QVJTWOOLSA-N 418.493 4.855 30 1 HJEF CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccs3)c2)N=C1C 299867814 YUPUDWSGAPMILZ-FLFQWRMESA-N 420.494 4.710 30 1 HJEF Fc1cc2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2cc1C(F)(F)F 587119208 AASGGHKQSHJTFX-UHFFFAOYSA-N 406.305 4.863 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2cc(F)ccc2C(=O)O)c1 587916862 SQCCAUANLSISEC-UHFFFAOYSA-N 423.827 4.838 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(/C=N\S(=O)(=O)c2ccc(C)cc2)cc1 587918354 OCCIOQFQYKZFDD-XYGWBWBKSA-N 423.921 4.865 30 1 HJEF C=CCSc1sc([C@@]2(c3ccccc3)NCCc3c(C)ccnc32)c(N)c1C#N 963073661 XKDWRRDQLWITCW-QHCPKHFHSA-N 418.591 4.621 30 1 HJEF C[C@H]1c2ccc(C#N)cc2N(Cc2ccccc2)C[C@@H](C)N1C(=O)Nc1cccnc1 1772611457 YSJQTBCCKOJHFP-MOPGFXCFSA-N 411.509 4.957 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H](O)C(=CCOC(C)=O)COC(C)=O 2356521745 KNUQLEMGQJTBTH-QTTGFBFGSA-N 406.563 4.589 30 1 HJEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)c(O)c2)c1O 2356683495 WNTGZUNFTPNYIX-HXUWFJFHSA-N 424.493 4.611 30 1 HJEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]2(C)[C@@H]2C[C@@H](C)[C@@H](O)C(=O)[C@@H]2C1 40874558 ZNWQKMXMQWNIDO-STEYCMCPSA-N 420.549 4.923 30 1 HJEF C=CCn1c(SCCN(C)C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 95601187 DAQKGKVWKVXNJZ-UHFFFAOYSA-N 409.599 4.508 30 1 HJEF COc1cc(/C=C2\C(=O)c3ccccc3O[C@H]2c2ccc(O)c(OC)c2)ccc1O 103216358 GDOCRVSFZQGUEL-OBZJUVQRSA-N 404.418 4.515 30 1 HJEF CC(C)Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(N(C)C)cc2)[C@@H](C#N)C(=N)O3)cc1 169723814 RLFDJJFCWFXNJN-RTWAWAEBSA-N 413.525 4.983 30 1 HJEF Cn1cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(-c2ccc(C#N)cc2)n1 962711917 QGVITRPVQFUXMM-UUOWRZLLSA-N 418.541 4.551 30 1 HJEF CC(C)=CCc1c(O)c2c(c(C(=O)/C=C/c3ccccc3)c1O)O[C@H](C(C)(C)O)C2 13384326 XYUZWYRTIRDZMQ-RPAADVPWSA-N 408.494 4.577 30 1 HJEF Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CCC2=CC(=O)C=C[C@@]21C 39180986 UJWZWIJPGMACBO-VFBCGHEZSA-N 405.582 4.579 30 1 HJEF CO/N=C1/c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1O 71317426 HIEURQCNSGIVBQ-KQAYJTRBSA-N 405.832 4.682 30 1 HJEF C=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)/C(C)=C/CC/C(C)=C/[C@H]2OC(C)=O 102402484 DAZXNYZIFCXZQR-SGKFIMMESA-N 402.531 4.714 30 1 HJEF COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(O)cc1)[C@H](c1ccc(O)cc1)O2 103217567 INBKPFSRTZHKSP-VKNPPUGMSA-N 404.418 4.515 30 1 HJEF CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1Cl)[C@@H]1C(=O)CC(C)(C)C[C@]1(O)O2 263608871 UKZIJXQQAJBULQ-YDHSSHFGSA-N 402.918 4.791 30 1 HJEF COC1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)C=C1C(C)(C)C 587353000 PWBVPMGFNXIWNA-WIOPSUGQSA-N 422.452 4.715 30 1 HJEF CC(C)C[C@@](C)(N)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882951 PCJGWITUULOWPB-HSZRJFAPSA-N 417.380 4.924 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccc3)n2)cc1 1857556213 OXSOPRHRVQMPBS-UHFFFAOYSA-N 406.530 4.891 30 1 HJEF CC1=CC(=O)/C(=C(/C)Nc2ccc3c(Cl)nn(Cc4ccc(C)cc4)c3c2)C(=O)O1 1857599668 FXYNSGGIYMXUQF-RCCKNPSSSA-N 421.884 4.762 30 1 HJEF CC(=O)O[C@@H]1C=C2C(=O)CC[C@@H]2[C@@]2(C)[C@@H]1[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O 2356791895 JCNJABPEFDPNRP-WKQAXJRZSA-N 416.558 4.628 30 1 HJEF CC(C)(C)COC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68573650 DAAWSDYZYYEQCG-ZETCQYMHSA-N 400.184 4.611 30 1 HJEF biogenic CC(C)(C)c1ccc([C@@H](O)c2nc(/C(O)=N/c3ccc4c(c3)OCO4)cs2)cc1 82083729 SQPWJGGAAYTULR-LJQANCHMSA-N 410.495 4.887 30 1 HJEF Clc1ccc(-c2cnc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1 118636187 JVQYAGJUTAXWDF-UHFFFAOYSA-N 403.913 4.671 30 1 HJEF CC(C)=CC(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(=O)C=C(C)[C@@H]2[C@@]13C 238749880 ZNAUUHWDPDKOBW-VNDTUPJBSA-N 416.558 4.650 30 1 HJEF COc1ccc([C@]2(C[C@@H](C)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587733543 OJUPMDPESDLVPJ-YPENRWOSSA-N 417.322 4.924 30 1 HJEF C=CCCn1cc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)c2cc[nH]c2c1=O 1857579319 SDVGDLDABOUUIN-UHFFFAOYSA-N 403.526 4.977 30 1 HJEF O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1 1857644488 SZKRQRUOZNLVLM-NFVLHAOASA-N 416.462 4.794 30 1 HJEF C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356408061 SUXADVGRECRZIT-HRVOHMQTSA-N 424.581 4.589 30 1 HJEF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1 14957180 OCMPABRPNWBHCC-UHFFFAOYSA-N 420.394 4.937 30 1 HJEF CC(C)CCC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100936151 OPHKTHRHRHCFLN-SMMNDMPDSA-N 400.559 4.916 30 1 HJEF O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(OCCCN2CCOCC2)cc1 205690538 YQCUKVZIZKJZFK-BJMVGYQFSA-N 419.443 4.703 30 1 HJEF CCOC(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587089734 BJTYNINMRWPRRH-UHFFFAOYSA-N 408.220 4.664 30 1 HJEF CC(C)[C@H](c1nc2cc(C#N)cc(Br)c2[nH]1)N(C)C(=O)OC(C)(C)C 587197756 MOKFXIGDLHNIQR-OAHLLOKOSA-N 407.312 4.761 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)(c3ccncc3)CC2)N1 587779480 SRPQGHRYQVREKK-YJPTXTSQSA-N 414.322 4.748 30 1 HJEF COc1ccc([C@H](C#N)[C@@H]2c3ccsc3CCN2Cc2cccnc2)cc1OC 962991651 DPBPVVARSWUXGM-CVDCTZTESA-N 405.523 4.567 30 1 HJEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 1857619268 ZPPBDGWUMMNKPL-OXJNMPFZSA-N 402.277 4.759 30 1 HJEF CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356384016 ISWWOVSADRRNCB-SKYCMJEESA-N 416.558 4.931 30 1 HJEF O=C(c1c[nH]c2cc(C#Cc3ccccc3)ccc12)[C@@H]1CS[C@@H](c2cccnc2)N1 13737463 FWAIYMYLLBTBRQ-ZCYQVOJMSA-N 409.514 4.549 30 1 HJEF C=C(C)CCc1c(OC)c(O)cc2oc3cc4c(c(O)c3c(=O)c12)CCC(C)(C)O4 238769509 KZHWRPXYUQAXDT-UHFFFAOYSA-N 410.466 4.978 30 1 HJEF C=C(C)[C@H]1CCC(C)=CCC=C(C)[C@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 254134152 VEMVDCAUWIBDLU-SMIHKQSGSA-N 404.547 4.818 30 1 HJEF C[C@]12C=CC(=O)C(OC(=O)c3ccccc3)=C1C=C[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 299810381 VCYOYFRMYVFYJZ-MVUNXHHASA-N 402.490 4.824 30 1 HJEF N#Cc1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2cc1C#N 587886689 VNVZGNQZMYQIPP-UHFFFAOYSA-N 418.283 4.600 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccnc2)c(F)c1 587894340 GDIASYDPIIOCHU-UHFFFAOYSA-N 413.279 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)nc1C(F)(F)F 587914800 OFZIWODESNJRDL-UHFFFAOYSA-N 405.601 4.507 30 1 HJEF Cc1c(F)ccc2c1[C@@](c1ccc(C#N)cc1)(c1cccc(CN3CC=CC3)c1)NCC2 962294202 AXFWDIGGVFGETA-MUUNZHRXSA-N 423.535 4.815 30 1 HJEF CCCSc1nc(N/N=C/c2ccc(C)cc2)c2nnn(Cc3ccccc3)c2n1 1772642465 ZCLSDMDWUVALLD-OEAKJJBVSA-N 417.542 4.526 30 1 HJEF O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1 1857607035 ZHPXOAFYFBISKF-JZZXMACJSA-N 414.505 4.778 30 1 HJEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]2(C)[C@H]1[C@@H](C)C=O 2356339105 GLICCCSLJVUODG-ZNVZDFJTSA-N 412.570 4.757 30 1 HJEF COc1c(C)c(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@@]3(C)O[C@@H]23)oc(=O)c1C 2356463994 UHXNFXURTCVQIN-IBURTVSXSA-N 400.515 4.896 30 1 HJEF CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O 2356729840 OHRSQSHXRITGEV-LQBOVUBWSA-N 423.553 4.945 30 1 HJEF N#Cc1ccc2c(c1)CCN(CCC1CCC(Nc3ncnc4ccccc34)CC1)C2 45193343 CGFLOVURRQXRET-UHFFFAOYSA-N 411.553 4.921 30 1 HJEF O/C(=N\c1ccc2nc(-c3ccco3)nn2c1)Nc1ccc(OC(F)(F)F)cc1 82082078 DUJVYHPZFAEVKU-UHFFFAOYSA-N 403.320 4.546 30 1 HJEF N#Cc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCNCC2)cc1 95578447 KHCAHXFBQGSTTD-UHFFFAOYSA-N 409.942 4.821 30 1 HJEF CC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 101556139 GIWRFROSNZDMIG-XHKVDLCLSA-N 402.531 4.669 30 1 HJEF N#Cc1nc(Cl)cc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c12 587165755 CCFISRYQYVJOJN-UHFFFAOYSA-N 408.849 4.589 30 1 HJEF C#CCn1c(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587579720 VYUXEDGELZEPTH-BVAGGSTKSA-N 409.441 4.991 30 1 HJEF N#Cc1ccc2nc(NC(=O)c3ccc(OC(F)F)c(OCC4CC4)c3)sc2c1 1857763922 TXXZJVAHHNILKG-UHFFFAOYSA-N 415.421 4.810 30 1 HJEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@H](CC[C@H]32)[C@@]2(CO2)C4)[C@]1(C)C=O 2356432246 VBIBAWCFCGDPLN-HDSGPQNWSA-N 400.559 4.855 30 1 HJEF CC1(C)C(=O)C(O)=C[C@@]2(C)C1=CC(=O)[C@@]1(C)C3=CC[C@@](O)(c4ccoc4)[C@@]3(C)CC[C@H]21 2356537482 UJMKAKNNEZRXMV-ICYCJRDVSA-N 422.521 4.786 30 1 HJEF N#C[C@@H]1c2nc(=N)c3ccccc3n2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 169689861 LIIHBCZALGCVKM-OXJNMPFZSA-N 400.869 4.538 30 1 HJEF COc1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccc(F)cc43)cc2)cc1 473108007 KXNLYZVQYYTDAA-UHFFFAOYSA-N 404.401 4.551 30 1 HJEF CCCOc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1Br 587261773 HTXVCKBOJDTZRG-UHFFFAOYSA-N 414.259 4.731 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc3ccccc3n2)N1 587775990 AVNYOKPMSIDIAZ-PKQAIAMASA-N 413.290 4.694 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cc(Cl)cc1F 587891893 HLVXGEPVYOFMGF-UHFFFAOYSA-N 402.655 4.830 30 1 HJEF C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc(CCc2ccccc2)c(C(=O)O)c1O 1772573502 OSAPQZYGYQYEHN-XHNXRLJJSA-N 410.510 4.787 30 1 HJEF O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2ccc(-c3ccccc3)cc2)C1 1857534467 ZVLSQQIYFUNLMG-JZZXMACJSA-N 414.505 4.778 30 1 HJEF COc1ccccc1N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O 1857551373 ADSKAONDSZIODQ-UUOWRZLLSA-N 416.481 4.502 30 1 HJEF CC(C)=CCC[C@]1(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2C[C@H]1O 2356479359 NFRMXBKEGNKXIA-NOZRDPDXSA-N 408.494 4.795 30 1 HJEF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCC#N 4213938 JEBFEYUJPJYVEE-QZTJIDSGSA-N 424.314 4.632 30 1 HJEF CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O 14611917 UQFNCSLGZUJVQP-JNZIYJEQSA-N 417.502 4.974 30 1 HJEF in-vitro N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(F)c1 224586733 GDUFGFFCBNRBQT-LJQANCHMSA-N 415.346 4.604 30 1 HJEF N#Cc1ccccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576831 KTCFUYDUNFHEFJ-RCZVLFRGSA-N 408.413 4.757 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c(OC(C)=O)cn2C(C)=O)c1Cl 587902918 SDZMHGIFGSTOLA-UHFFFAOYSA-N 416.260 4.942 30 1 HJEF Cn1cc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(-c2ccc(C#N)cc2)n1 962711907 QGVITRPVQFUXMM-KOSHJBKYSA-N 418.541 4.551 30 1 HJEF Cc1cccc(/C=C/C(=O)c2ccc(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c2)c1 1772597191 SKWLDZSQCFUATH-DQUBXHDLSA-N 421.478 4.660 30 1 HJEF CNC[C@H](C)CC1(CCCC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)CCCC1 2356772739 HJTICFWXHWSGLV-LJQANCHMSA-N 415.574 4.919 30 1 HJEF N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(-c2ccccc2)cc1 28888670 UASZKZLSQSTYJO-DHRITJCHSA-N 423.314 4.512 30 1 HJEF CCN/C=C1/C=C(/C=C/C(=O)c2ccccc2)c2c(ccc3c(C)cc(=O)oc23)C1=O 102413829 KYCLFEQPTQTCNP-YDJMSOKMSA-N 411.457 4.614 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C\C/C=C(/C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 169341005 VEMVDCAUWIBDLU-WVSOGQBJSA-N 404.547 4.818 30 1 HJEF Nc1ccc(C/C(=N\Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1 299833870 AHKZQCUGPBKGDL-HZHRSRAPSA-N 421.309 4.794 30 1 HJEF Nc1c(Cl)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877628 QJUXPCBFGVOYFY-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CN2CCCCC2)cc1 587883823 ZLFBDNUSJUFYCD-UHFFFAOYSA-N 415.364 4.690 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cccc1C(F)(F)F 587892869 OHBSGIZYIGAWGF-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF CCCN(CCC)C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576266 RWGRYUPOMRGFBC-QMMMGPOBSA-N 413.227 4.670 30 1 HJEF biogenic COc1ccc2c(C)c(CCc3nc4cc(C#N)cc(Cl)c4[nH]3)c(=O)oc2c1C 586917539 HCMODKQSYNXLBI-UHFFFAOYSA-N 407.857 4.605 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)SCc2ccccc2)N1 587842724 FRELKMAJWUVEBA-RNRVQEDPSA-N 408.336 4.664 30 1 HJEF COc1ccc(Nc2ncnc3c2[C@@H](c2cccs2)C2=C(CCCC2=O)O3)cc1 1772656365 WNIRXRHHGHNTIU-IBGZPJMESA-N 405.479 4.822 30 1 HJEF CCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 58668263 OCZSFVBWWMYLHE-DULFJFJWSA-N 414.634 4.892 30 1 HJEF FC(F)(F)c1cccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)c1 95587091 YTWYISZLNPBYLY-QMPKWXHSSA-N 404.432 4.729 30 1 HJEF C=C[C@@H]1C[N@+]2(c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253634211 DPPFQHISSOGLQW-LKCFXALDSA-N 401.530 4.879 30 1 HJEF COc1ccccc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339520 SBDNQGBUECKYIR-LADGPHEKSA-N 403.409 4.708 30 1 HJEF CC(=O)O[C@H]1[C@@H]2O[C@]2(C)CCC=C(C)C[C@@H](OC(=O)c2ccccc2)[C@H]1C(C)C 2356387827 IXYROGHBXPXZAW-SWAMLEPWSA-N 400.515 4.704 30 1 HJEF C=C1C=C2[C@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@@H]2[C@H](C)[C@@H](OC(C)=O)C(=O)C=C(C)C 2356652507 GDSJHIMPNZMFSO-VEIJOOPESA-N 402.531 4.570 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 3978195 SRWHWJLUDSYHLO-NUYDGZDASA-N 422.521 4.987 30 3 HJEF in-vitro C=C(C(=O)OCc1cn([C@@H]2C=CCCC2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248175 FWKTVUMCCNAWJI-SKRQURTPSA-N 409.530 4.500 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O 195407537 VEMVDCAUWIBDLU-FSZFWIDGSA-N 404.547 4.818 30 1 HJEF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C#N)cc3[nH]2)c1C=O 586968188 OQQAMJJTILINRO-UHFFFAOYSA-N 421.913 4.746 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c[nH]c3cc(F)ccc23)N1 587730493 JAVYIWGFNSFATP-GIPWTMENSA-N 416.269 4.900 30 1 HJEF C=CCOc1cccc(O)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802647 SVDGFNPGUNXOKQ-FKIZINRSSA-N 406.295 4.656 30 1 HJEF COC(=O)c1cccn2cc(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)nc12 587906587 MLBASLILDPPRBT-UHFFFAOYSA-N 416.864 4.850 30 1 HJEF CC(=NC[C@H](C)N=C(C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 2356318502 WSGCDDIRZHWQPY-HNNXBMFYSA-N 414.461 4.606 30 1 HJEF C[C@@H]1C[C@@H]2O[C@]23[C@H](C)[C@@H]2[C@H](C[C@@H]4[C@@H]5CCC6=CC(=O)C=C[C@@]6(C)C5=CC[C@]24C)N3C1 2356494898 WMTRIRCBLPHXBU-AVJQXLDGSA-N 405.582 4.896 30 1 HJEF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N(CCC#N)Cc1ccccc1 95569270 VJCYECSPJQMKEM-QHCPKHFHSA-N 414.513 4.725 30 3 HJEF C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34577430 JQKVYCFGMHRVRG-BYJKJZODSA-N 412.614 4.906 30 1 HJEF biogenic CC(C)N(C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)C 68576161 ZJKBLNGFRJZADM-MRVPVSSYSA-N 413.227 4.667 30 1 HJEF biogenic COc1ccc(-c2csc(N/N=C3/CCCc4c(OC)cccc43)n2)cc1OC 101995791 NTLAKVUGWXRCIB-ULJHMMPZSA-N 409.511 4.988 30 1 HJEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(=O)/C(C)=C/C 238741216 UDEUMDOZUGPOFS-LQHINGEXSA-N 416.558 4.960 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc(Cl)nc2c1 587886468 HXTCZIXLSYVXLL-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nccs2)cc1 587898634 JYTISGIGEODIOD-UHFFFAOYSA-N 401.318 4.827 30 1 HJEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587944854 IXCGHNVCLVJAQN-UHFFFAOYSA-N 415.392 4.752 30 1 HJEF N#CC[C@]1(c2c[nH]c3cccc(Cl)c23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962704771 DBYXJJWRZZVSOD-XLIONFOSSA-N 417.818 4.624 30 1 HJEF C=C1CC[C@@H]2[C@](C)(C=CC=C(C)C)CCC[C@@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O 2356604396 UXCHMBHXDPYTLR-JVSAHFFESA-N 423.619 4.682 30 1 HJEF C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1 13862293 VRFHDRZAAWMJKZ-NBGIEHNGSA-N 421.585 4.909 30 1 HJEF CCCCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575800 NEIGUPRBJAEGKO-SSDOTTSWSA-N 400.184 4.755 30 1 HJEF biogenic N#Cc1cc(Br)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc2c1 587108696 PJQSTGNZYMGEMG-UHFFFAOYSA-N 410.149 4.581 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c[nH]c3cc(F)ccc23)N1 587731216 KWSQFKMRTYTMGW-BIBXISHDSA-N 416.269 4.900 30 1 HJEF COc1ccccc1N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CC#N)C=C2C)CC1 2356314568 VQOWQZHSJLVLRA-FKBYEOEOSA-N 409.574 4.502 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356565213 SCDIIKOGQOUENK-HOXGUEKBSA-N 416.558 4.650 30 1 HJEF Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cnc2ccnn2c1 95587896 FKVIDACDTYZVOU-UHFFFAOYSA-N 420.394 4.709 30 1 HJEF O=C1CCCC2=C1C(c1c[nH]c3ccc(Br)cc13)C1=C(CCCC1=O)N2 103267270 MTTFVVBOBKGJFN-UHFFFAOYSA-N 411.299 4.631 30 1 HJEF Nc1ccc(C/C(=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1 299833869 AHKZQCUGPBKGDL-HAHDFKILSA-N 421.309 4.794 30 1 HJEF N#CC[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330355 GXQAVVHLLBPLSR-GMAHTHKFSA-N 409.363 4.978 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc2cc(Br)cnc12 587911818 SJBLIXHVSWGGAO-UHFFFAOYSA-N 417.646 4.967 30 1 HJEF CCCCC#Cc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675399 WXBGUTRADIFGQM-SHQCIBLASA-N 412.533 4.965 30 1 HJEF CC(C)CC(=O)OC[C@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=C[C@@H](O)[C@H]21 2356506632 HSASIEJGSABPIF-XELASAAXSA-N 416.558 4.667 30 1 HJEF O=C1C[C@H](c2ccccc2)CC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2 61944521 MTBUYAIXSCJZNI-QGZVFWFLSA-N 412.493 4.913 30 3 HJEF CCN(CC)CCNc1cc(-c2ccc(F)cc2)c(C#N)c2nc3ccccc3n12 72108713 JOTHNIDWINDRBZ-UHFFFAOYSA-N 401.489 4.919 30 1 HJEF COc1cc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2cc1F 587090861 AGRYHQNSRWQHMR-UHFFFAOYSA-N 409.261 4.733 30 1 HJEF C=CCOc1cccc(O)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587802648 SVDGFNPGUNXOKQ-MPBGBICISA-N 406.295 4.656 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(Br)nc1Br 587910698 OJSCHVILDREIQT-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF CC1(C)C[C@H]2[C@H](C=C([C@H]3NCC(C)(C)c4ccc5c(c43)OCO5)[C@]3(C=O)C[C@]23C)C1 963390187 GNZKHWYYBVLIIL-OPYRDBMVSA-N 407.554 4.925 30 1 HJEF Cc1ccc(/C(=N/O)NCC[C@H]2CCCN2C)c(Oc2cccc3ccccc23)n1 72186523 OXHBNGMUNVXHHO-LJQANCHMSA-N 404.514 4.545 30 1 HJEF COc1ccc(Br)cc1/C=N/c1nnc(-c2cccc([N+](=O)[O-])c2)s1 1857543997 PZZLTPLHIZNCFD-GIJQJNRQSA-N 419.260 4.635 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C(C)=CC)CC[C@@H]2[C@@H](OC(=O)C(C)=CC)C1=O 2356472296 QTZULONSECXBEU-POXKMBCISA-N 416.558 4.960 30 1 HJEF CCCCCCCCCCCCCCC[C@@H](CC(=O)OC(CO)CO)OC(C)=O 2356491669 NIYVBTJLTZSNNA-NRFANRHFSA-N 416.599 4.686 30 1 HJEF CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)/C=C/c2ccc(C)cc2)C1 27319312 DFRWCVQTQOYPCP-QVRIAGIOSA-N 404.574 4.817 30 1 HJEF C=CCOC[C@@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@H]2CCCC(=O)N12 73277397 KLTKTBHJEPPWMV-GBXCKJPGSA-N 400.522 4.871 30 1 HJEF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587116360 VDHFWKUJRHDZRW-UHFFFAOYSA-N 419.663 4.685 30 1 HJEF C=CCc1cccc2[nH]c(-c3c(I)cnn3[C@@H](C)CC)nc12 587181212 OOXWZPYDCGHYDQ-NSHDSACASA-N 406.271 4.731 30 1 HJEF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc(C#N)cc1 587386026 HHHIFAWMPNMORF-XMMPIXPASA-N 414.461 4.743 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)nccc12 587888671 QDMHRLNJQNJZCQ-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(F)cc(I)cc1F 587917193 DGDWOBYOXDQDSO-UHFFFAOYSA-N 404.581 4.631 30 1 HJEF COC(=O)C1=CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]1C=O 2356855962 RVBLPMURDZANJY-JHINDTGKSA-N 416.602 4.941 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 61389494 ZXHLDNILIVGKPC-DUUYKFJTSA-N 422.521 4.795 30 3 HJEF in-vitro COc1cc(CN(CCc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O 13487682 BHGGFJQTOGCDRD-UHFFFAOYSA-N 420.578 4.974 30 1 HJEF Cc1cc(C2CCC2)c(C(=O)O)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150021702 ZXJFDYCDJISHFL-UHFFFAOYSA-N 402.494 4.852 30 1 HJEF CCOC(=O)[C@H]1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccc(Cl)cc1 169727350 BQKNAIXXWACTLT-SMJYLQKFSA-N 401.871 4.612 30 1 HJEF CC(=O)O[C@H]1C/C(C)=C\C(=O)C[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 238747440 OILXFXJGVWFWDN-SSEUSKKZSA-N 404.547 4.794 30 1 HJEF N#Cc1cc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2cc1C(F)(F)F 587167688 BFHLJYMYGKCGKG-UHFFFAOYSA-N 412.350 4.718 30 1 HJEF COc1ccc(Cl)cc1C#CCc1c(F)cccc1I 587917604 MSUATDZCCWJSSA-UHFFFAOYSA-N 400.618 4.687 30 1 HJEF COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)cc1OC 2356708121 FHZCTGDKXLNXHE-UHFFFAOYSA-N 412.482 4.831 30 1 HJEF C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356788365 WVCACLYXUHSEMC-CPJSRVTESA-N 422.477 4.581 30 1 HJEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1 22927263 WFPXBWXHINFFNA-SANMLTNESA-N 423.576 4.720 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)cc5C)CC4)[C@H]3C[C@H]12 82051226 HCWXCRTWHARIDW-ODUUQCBNSA-N 422.613 4.740 30 1 HJEF CC(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103202333 QGFTTYRHUACALE-UHFFFAOYSA-N 421.600 4.982 30 1 HJEF C=C(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3O)cc(O)c2O1 299829212 UFDNFFZNZOJGOK-BXQGMWBWSA-N 422.477 4.581 30 1 HJEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Br)ccc21 473108561 NKJCKCWJFWNFPB-NBVRZTHBSA-N 419.363 4.975 30 1 HJEF N#Cc1ccc(-n2cc(COc3cccc(C(F)(F)F)c3)nn2)cc1C(F)(F)F 473124756 WYOYVGRZNWZRKD-UHFFFAOYSA-N 412.293 4.756 30 1 HJEF COC(=O)/C=C\c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F 587915466 VQLFPBZEFLTISH-POHAHGRESA-N 410.775 4.833 30 1 HJEF CC(C)/N=C1\S/C(=C\c2ccc(OCCCN(C)C)cc2)C(=O)N1c1ccccc1 49784367 ROQYPWMGRCGEPF-ISSOZRQYSA-N 423.582 4.902 30 1 HJEF N#Cc1ccccc1C(=O)NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1 217361834 UUQAJURPPLJIAV-UHFFFAOYSA-N 423.385 4.849 30 1 HJEF N#Cc1cc2nc(-c3ccnc(Cl)c3Br)[nH]c2cc1C(F)(F)F 586979857 XCGRASYZCWFJGK-UHFFFAOYSA-N 401.573 4.931 30 1 HJEF C=C[C@]1(C)CC[C@H]([C@](C)(O)C=C[C@@H](OC(C)=O)C(C)(C)OC(C)=O)C[C@@H]1C(=C)C 2356554601 SQLYCSPKEXKRPO-APTBEKPVSA-N 406.563 4.752 30 1 HJEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2[S@@](=O)Cc1ccccc1 27982697 UUSTTWYOIMQPSQ-NPLAZEAZSA-N 422.590 4.791 30 1 HJEF O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(F)cc1 96910425 WZJOFJRXCIUUEM-UHFFFAOYSA-N 412.444 4.654 30 1 HJEF COc1cccc(/C=C2\C(=O)c3ccccc3O[C@H]2c2cccc(OC)c2O)c1O 103215132 HKQOPIWQJTYZLC-VRBZIXIWSA-N 404.418 4.515 30 1 HJEF CSc1sc(-c2nc3cccc(C#N)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920446 RAIYCIAZMXUKQQ-UHFFFAOYSA-N 411.961 4.720 30 1 HJEF N#Cc1ccc(NCc2ccccn2)cc1CN1CCN(c2ccc(Cl)cc2)CC1 1911580839 KGZKSKARFGMEGL-UHFFFAOYSA-N 417.944 4.541 30 1 HJEF CC(=O)O[C@@H]1CC(C)=CC(=O)C[C@H](C)C=C[C@]2(C)CC[C@H](C(C)(C)OC(C)=O)[C@@H]12 2356573473 OILXFXJGVWFWDN-IGRIWJNDSA-N 404.547 4.794 30 1 HJEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O 13558067 AJHOFCFEXQXDCD-HSZRJFAPSA-N 414.417 4.792 30 1 HJEF C=C1CC/C=C(/C)CC[C@H](C(=C)C)[C@@H](OC(C)=O)/C=C(\COC(C)=O)CC[C@H]1O 169317650 WQNIEVFAUJDIHE-SWXSRGJZSA-N 404.547 4.818 30 1 HJEF C=C1CC[C@@H]2[C@@](C)(CO)[C@H](OC(=O)/C(C)=C\C)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 238769866 GKKYSIXTPHRNIV-HILBSCJYSA-N 404.591 4.964 30 1 HJEF COc1ccc([C@]2(C[C@@H](C)C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587734982 UGXGIYWTSRMKHC-LKBUQDJMSA-N 417.322 4.924 30 1 HJEF CC(C)COc1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875347 SLFLZPQAMDWOCY-UHFFFAOYSA-N 404.337 4.933 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)c(F)c(F)c(F)c1F 587892114 KYLODKJJSATBQA-UHFFFAOYSA-N 422.180 4.594 30 1 HJEF CC1(C)C(=O)C=C[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 2356391653 WZPANUTWHFNPFJ-YKCOOIGKSA-N 410.554 4.639 30 1 HJEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C=Cc3ccc(O)cc3)[C@@H]2C1 2356456648 MFDYZZOJAFLPGU-WPWBMXPQSA-N 410.510 4.821 30 1 HJEF CC=C(C)[C@]1(OC)C[C@@H]2C3=COC(C=C[C@H](C)[C@H](C)O)=CC3=C(Cl)C(=O)[C@@]2(C)O1 2356553807 MNARQGUPBCVGOV-VSTIPEKBSA-N 420.933 4.537 30 1 HJEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@@H](O)C1=CC(=O)O[C@H]1O 35907663 LWTIZOHDKCIZPP-MWRHORCBSA-N 402.575 4.754 30 1 HJEF C=CCOc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587398216 CSFJBOQFCOVDGK-RUZDIDTESA-N 401.462 4.757 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2Cc2ccccc2C#N)N1 587753011 GXTWXJHYNMPXON-RCDICMHDSA-N 424.317 4.933 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cn(C)c3ccccc23)N1 587757519 OKDJGTPWTAFISP-ASSNKEHSSA-N 412.306 4.771 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc3ncccc3c2)N1 587779956 WYSAPBGPIUDIMI-YEJXKQKISA-N 410.290 4.828 30 1 HJEF C=CCOc1c(OC)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587799170 AOFQIZBUFMRUCA-CWTRNNRKSA-N 406.295 4.785 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC(C)=O)cc1C(F)(F)F 587914071 VUAKYTNFSXODBX-UHFFFAOYSA-N 412.751 4.634 30 1 HJEF C[C@H](Nc1c(-c2c(F)cc(F)cc2F)c(N=[N+]=[N-])nc2ncnn12)C(F)(F)F 1857637692 DFGRCRLQNKYQQJ-YFKPBYRVSA-N 402.262 4.513 30 1 HJEF N#Cc1cccc([C@H](O)[C@@H]2CN(CCC3CCCCC3)CC[C@]2(O)c2ccccc2)c1 58570530 GLCXXEHCENDWDU-QKDODKLFSA-N 418.581 4.772 30 1 HJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CC=C 587597123 SKBYPGGGZSVKIE-BVAGGSTKSA-N 412.441 4.836 30 1 HJEF COc1ccc(S(=O)(=O)n2ccc3ccc(-c4ccc(C#N)c(F)c4)cc32)cc1 1857641927 YNUGLRJOYPRWFE-UHFFFAOYSA-N 406.438 4.565 30 1 HJEF CCCCCCC=CCCCC[C@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 2356793701 HLSDUSVEZWWCOQ-OFNKIYASSA-N 406.519 4.538 30 1 HJEF Nc1nc2ccc(/C(=N/Nc3ccccc3)c3ccccc3)nn2c1-c1ccc(F)cc1 27441313 BHSMKMRAPBOHJS-JJKYIXSRSA-N 422.467 4.982 30 1 HJEF CC(=O)Oc1ccc(/C=C(/C(=O)c2ccc(OC(C)=O)cc2)c2ccccc2)cc1 27553065 BXAYODVAENAZQK-LFVJCYFKSA-N 400.430 4.961 30 1 HJEF CC1(C)CC(=O)C2=C(C1)NC(c1ncc(F)cc1F)=N[C@@H]2c1ccc(F)cc1Cl 45390300 RINMHXVBPPTGII-GOSISDBHSA-N 419.834 4.887 30 1 HJEF N#CC[C@@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329694 DCSYRBODZIDVRL-GGAORHGYSA-N 409.363 4.978 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)ccc2C#N)N1 587678070 JHYKHUBNZOVINZ-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccc(Cl)c2cn1 587889682 SRWKVKIIHBHLJA-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF C[C@@]12CC=C3[C@](C)(C1=CC[C@@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)C=CC(=O)[C@@]3(C)[C@H]12 2356472216 OWLLDTUTOCLUSW-CMHJRIGNSA-N 406.522 4.577 30 1 HJEF Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1 28656308 YNLCYWYBNGLRAZ-UHFFFAOYSA-N 417.476 4.874 30 1 HJEF CCCCCCCOc1ccc(C(=O)NCC(=O)N[C@H]2CCCc3ccccc32)cc1 135764670 USKFTJSEVSYZHZ-DEOSSOPVSA-N 422.569 4.959 30 1 HJEF O=[N+]([O-])c1cc(Br)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901028 HQSCXXNJNAXPIZ-UHFFFAOYSA-N 408.211 4.893 30 1 HJEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Br)ncc2[nH]1 587090249 OKJNWSJVMNHKCQ-UHFFFAOYSA-N 416.041 4.645 30 1 HJEF COC(=O)c1ccc(Oc2ccc3[nH]c(C=NOCc4ccccc4)nc3c2)cc1 587191190 VFBSZFBNXMHVBE-UHFFFAOYSA-N 401.422 4.693 30 1 HJEF COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2c1 587229668 AXLKIDCQTLITAV-UHFFFAOYSA-N 417.856 4.549 30 1 HJEF COc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587332160 CJPYJVPFXPGGHX-ISKFKSNPSA-N 403.409 4.708 30 1 HJEF C=CCc1c(O)ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O 587823256 SXYMRSCXXGAJIT-YBTHPKLGSA-N 406.295 4.526 30 1 HJEF CC(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@H](C(C)(C)OC(C)=O)[C@@H]12 2356508927 UZKMLFMZPSWCKW-OUJNNOLASA-N 406.563 4.970 30 1 HJEF O=C(O)CCCCCO/N=C(\c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 13738897 HYJNXVDECKJAJZ-PEGRNHCYSA-N 405.498 4.733 30 1 HJEF CCCC[C@@H](CC)[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82064999 UEGKKXADBIPSAT-HKBOAZHASA-N 401.551 4.552 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@]2(C)[C@H](C)CC[C@@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O1 169323200 PUYSRPOTFNSFGW-WIERFBNFSA-N 420.546 4.513 30 1 HJEF C[C@H]1[C@@H](c2ccccc2)CC(=NOCc2ccccc2)C(=O)C[C@H]1C(=O)N1CCCC1 254014741 AAQYRNBYIMCLCE-AJSBUHFISA-N 418.537 4.581 30 1 HJEF C=C(C)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)Cc5[nH]c6ccccc6c5[C@H]4CC[C@]3(O)C2=C[C@@H]1O 2356718450 WHBHNFDFPCYJCA-YQTDWGNTSA-N 419.565 4.770 30 1 HJEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(F)c(F)c1)Cc1ccc(F)c(F)c1 2356859036 SQGSGEDHRPNMGD-HSALFYBXSA-N 416.462 4.589 30 1 HJEF O=C(O)/C=N/O[C@H](c1ccc(OCc2cnc3ccccc3n2)cc1)C1CCCCC1 13557851 YNCOFMIKOWLKMV-ZDXRRBIGSA-N 419.481 4.917 30 1 HJEF Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C[C@H]1C 13587300 ZWKIRZLOAJEGIY-QGZVFWFLSA-N 401.510 4.517 30 1 HJEF COc1ccc(CSc2nc([C@@H](C#N)c3ccc(Cl)cc3)c(C)c(=O)[nH]2)cc1 103299823 QBAGDOQLOOKBKE-SFHVURJKSA-N 411.914 4.688 30 1 HJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 103995656 MTRVZFCMGHLCSH-QWODIWHTSA-N 415.511 4.520 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(C)CCC#N)cc2)N1 587742183 QJMCCVXLXHYMJI-RBZFPXEDSA-N 402.311 4.562 30 1 HJEF CC(=O)O[C@@H]1C(C)=CC(=O)[C@@]2(CC=C(C)CCC=C(C)CCCC(C)(C)O)O[C@H]12 2356717518 UDCFQVYVEMPFKM-CQOQZXRMSA-N 404.547 4.589 30 1 HJEF CCCCNC1CCN(CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1 28469664 UGTJEVPEYUPLSR-RUZDIDTESA-N 415.622 4.755 30 1 HJEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1C#N 62224727 HOWVNBOFACPZKC-HSZRJFAPSA-N 410.408 4.623 30 1 HJEF N#Cc1ccc(-c2nnc([C@H](Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1 95598022 JYEINVMDMDTEON-FQEVSTJZSA-N 424.485 4.817 30 1 HJEF C=C1CN(C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)[C@]1(C(=O)OC)c1ccccc1 103277882 XNQDNZWVRXLDHI-JOCHJYFZSA-N 418.320 4.738 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 104046029 ZUWYYPKYGXNYCU-PAYQVUOSSA-N 407.466 4.719 30 1 HJEF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc2N1 587126843 NJRFXAWYAMGRDH-UPONEAKYSA-N 407.293 4.892 30 1 HJEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1 587880291 VWBAYDIBZXZGJZ-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 2356317282 CTHNQUQSBBJQFV-IPYFZPTRSA-N 421.375 4.666 30 1 HJEF CC[C@H](/C=C/C(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CCO 85625179 QUNWGHNYFLHDHO-FMAYLGMYSA-N 418.574 4.759 30 1 HJEF biogenic,in-vitro N#Cc1cc(Br)c2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc2c1 587004532 WCMPDTMZMLYILD-UHFFFAOYSA-N 417.064 4.503 30 1 HJEF Cc1c(Cl)cnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881445 MCPWIRXACDCSEV-UHFFFAOYSA-N 402.108 4.714 30 1 HJEF CC(C)(C)NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894185 UMGOFWIUSSNCHY-UHFFFAOYSA-N 421.343 4.731 30 1 HJEF COc1cc(C#N)c(OC)n1-c1ccc(Br)cc1OCc1ccccc1 587940384 KDHHEGHZBHHUTF-UHFFFAOYSA-N 413.271 4.708 30 1 HJEF COC(=O)Cc1cc(O)c(CC=C(C)CCC=C(C)CC(=O)C=C(C)C)cc1O 2356446311 DYVSMBJQKXZPCI-UHFFFAOYSA-N 400.515 4.954 30 1 HJEF C[C@@]12CC=C3[C@](C)(C1=CC[C@@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)C=CC(=O)[C@@]3(C)[C@@H]12 2356472217 OWLLDTUTOCLUSW-FIQCUJBKSA-N 406.522 4.577 30 1 HJEF C[C@@H]1CC[C@]23C[C@]2(C)CCC[C@@H]3[C@]1(C)CCC1=CC[C@](O)([C@H](C=O)CC(=O)O)OC1 2356558338 WAKQLWZVOPYDRL-NCFGQWMWSA-N 418.574 4.724 30 1 HJEF CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 72179654 FQGZAMHLHYPRHE-RDTXWAMCSA-N 400.471 4.626 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321 100234286 ZXHLDNILIVGKPC-UGLCKNGYSA-N 422.521 4.795 30 1 HJEF in-vitro CC(C)Oc1ccc(-c2[nH]c(SCc3cccc(F)c3F)nc(=O)c2C#N)cc1 147246455 SHXMDYFDHVOKSU-UHFFFAOYSA-N 413.449 4.666 30 1 HJEF N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5ccccc5)ccc34)cn2)c1 169344533 QARHDYJSZZBQPY-UHFFFAOYSA-N 418.460 4.599 30 1 HJEF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c(F)c2)c1 587147560 TUUSMOZJIWZXOP-UHFFFAOYSA-N 422.803 4.663 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356559343 GXMVUJPIUWLNDG-ZTQPFIMZSA-N 414.542 4.570 30 1 HJEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@H]3C2=CO1 2356613896 BFKHRJFETIBYAU-YVALRORCSA-N 416.901 4.546 30 1 HJEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356658040 CYHUVDXNYPUGML-XMMPIXPASA-N 408.494 4.906 30 1 HJEF CCOc1ccc(Nc2c(CC)c(N[C@H]3CC[C@H](N)CC3)c(C#N)c3ccnn23)cc1 100095232 SYCWDLZRLLVUFE-CALCHBBNSA-N 418.545 4.592 30 1 HJEF Cc1cccc(CSc2nc(-c3ccc(Br)cc3)c(C#N)c(=O)[nH]2)c1 103204085 CESMPJZDFCQSCR-UHFFFAOYSA-N 412.312 4.672 30 1 HJEF C=CCc1cccc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c12 587057465 XDXQZLOHDQZOBD-SFHVURJKSA-N 412.877 4.980 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(Br)c1)CC2=O 587459609 YLKIJRUYZDWVAL-HXUWFJFHSA-N 400.272 4.882 30 1 HJEF CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622631 FBOOYEBKWKGDAF-UHFFFAOYSA-N 409.243 4.522 30 1 HJEF C=CCn1c(C)cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587749256 DCIWTDGXLXOOIC-ASSNKEHSSA-N 416.338 4.884 30 1 HJEF COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cccc(O)c4)NC3=O)c2C)cc1 653919134 RTYHWQWUZGEAOW-MTJSOVHGSA-N 419.506 4.700 30 1 HJEF COc1cc(O)c([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OC 963193096 KFIFJSGICIQYLN-NVQXNPDNSA-N 414.505 4.796 30 1 HJEF C=C1[C@H](C)C[C@H](OC(=O)C=Cc2ccccc2)[C@@]2(C)[C@H]3C(=CC[C@H]12)[C@H](OC)O[C@@H]3OC 2356337504 ZMBQTUOUZGMUDO-LLJZIXBSSA-N 424.537 4.752 30 1 HJEF CC(=O)O[C@@H]1CC(C)=CC(=O)C[C@H](C)C=C[C@]2(C)CC[C@H](C(C)(C)OC(C)=O)[C@H]12 2356573475 OILXFXJGVWFWDN-WGGDYJNHSA-N 404.547 4.794 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C\C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 169341003 VEMVDCAUWIBDLU-WBNVOCRNSA-N 404.547 4.818 30 1 HJEF CN(C)CCN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Cl)cc1)C2 254134149 VABUOWYCOMPPCG-KMDXXIMOSA-N 411.977 4.990 30 1 HJEF N#CC[C@]1(c2cc3cccnc3s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616585 FFEFDBMQXFUZSM-WMZHIEFXSA-N 414.442 4.773 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(Br)cnn(C2CCCCC2)c1=O 587912665 URRZFHTWNSXWSE-UHFFFAOYSA-N 421.722 4.573 30 1 HJEF CNC[C@H]1CC[C@H](C(=O)N2C[C@@H](c3ccc(C)cc3)[C@H](c3ccc(C#N)cc3)C2)CC1 1772582073 LVHJSGSYCHAJLU-PZYJALBSSA-N 415.581 4.602 30 1 HJEF O=C(CCCCCCOc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1)NO 40575755 FNVKXRIFNJSJDP-UHFFFAOYSA-N 423.513 4.574 30 1 HJEF Fc1ccc(/N=C2\CSc3nnc(-c4cc(F)c(Cl)cc4Cl)n3N2)cc1 40872327 SCFZRORGZUWOOX-UHFFFAOYSA-N 412.252 4.910 30 1 HJEF C[C@H](CO)C1=C[C@H](C#C[Si](C)(C)C)N(C(=O)Oc2ccccc2)c2ccccc21 195453012 QMBUWUDOIGQBNM-MOPGFXCFSA-N 405.570 4.967 30 1 HJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(N)ncnc2[nH]1 587964913 JEPPWNZVBADZIQ-NTGVFLOYSA-N 409.578 4.872 30 1 HJEF Cn1cc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(-c2ccc(C#N)cc2)n1 962711900 QGVITRPVQFUXMM-HOYKHHGWSA-N 418.541 4.551 30 1 HJEF CN1O[C@]2(C=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2ccccc2C1 1772648280 BISBSZKTJSDXHH-VSGBNLITSA-N 419.528 4.829 30 1 HJEF C[C@H](Sc1ccccc1/C(O)=N/CC(=O)C(C)(C)C)C(=O)Nc1ccc(F)cc1 12749257 RYUOHQADXUCZSA-AWEZNQCLSA-N 416.518 4.865 30 1 HJEF CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc1c(C#N)ccc2ccccc12 28124581 KBOKULAHCNTYLU-NRFANRHFSA-N 413.521 4.543 30 1 HJEF N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(Cl)c1 40393089 WNVDDOQEUBLULV-UHFFFAOYSA-N 404.886 4.610 30 1 HJEF CC(C)N/C(=N\C#N)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66099183 YWAMFHBGNIULHT-UHFFFAOYSA-N 406.533 4.924 30 1 HJEF CC1(C)CN(Cc2cccc(F)c2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119897 NJETYHBYMAHZMA-GOSISDBHSA-N 406.379 4.532 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706673 RRXYWDGBWVVTKR-GIGQVBGESA-N 406.682 4.685 30 1 HJEF CC1=C[C@@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2c(O)cccc2C1=O 963187636 IWYOVVMDLYWMAN-WNCULLNHSA-N 406.485 4.901 30 1 HJEF Cc1cccc([C@@]2(CC#N)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1C 963188646 VRFHQZIFTFNMCA-UYAOXDASSA-N 422.834 4.732 30 1 HJEF CCCCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccc3c(c2)OCO3)c1C#N 1772621300 XHNFCMQIEFYAPW-UHFFFAOYSA-N 400.438 4.540 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C(C)(C)[C@H]1OC(=O)C(C)=CC 2356719558 BIVCQGLUAJLXHM-BVRBPVBBSA-N 414.542 4.570 30 1 HJEF C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 2452208 WJJLUXJPMGTQGP-UHFFFAOYSA-N 414.552 4.585 30 1 HJEF COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)cc1 40407563 VVYFOYULCYLMAM-FQEVSTJZSA-N 404.510 4.719 30 1 HJEF CC(C)(O)/C=C/C[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3)cc(O)c2O1 59772764 HBWFDGZENPTKTM-KRVUWPSFSA-N 406.478 4.875 30 1 HJEF C=C(C)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)Cc5[nH]c6ccccc6c5[C@H]4CC[C@]3(O)C2=C[C@H]1O 2356718448 WHBHNFDFPCYJCA-IJHDPPJRSA-N 419.565 4.770 30 1 HJEF CN(C)C(=O)C[C@@]1(O)CCC[C@@H](/C=C/[C@@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 27885762 PFJWZQPRTBISOJ-OYGKPUICSA-N 414.550 4.658 30 1 HJEF CCCC[C@@H](CC)CNC(=O)[C@H]1CCCN1c1nc(-c2ccc(C#N)cc2)cs1 82194848 IAYACFSSYQWRDK-DYESRHJHSA-N 410.587 4.983 30 1 HJEF Cc1cccc(C)c1Nc1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1F 118355024 XIKFELARSQKEQB-UHFFFAOYSA-N 415.509 4.714 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 142651757 JVKGUKYXQMTNOK-CQHWMIAWSA-N 406.563 4.730 30 1 HJEF endogenous,in-man O=[N+]([O-])c1c(Br)ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902042 SWHMSRIIWIDXKH-UHFFFAOYSA-N 408.211 4.893 30 1 HJEF N#Cc1cc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1C(F)(F)F 587080022 MNUMSIRFHJUDDT-CQSZACIVSA-N 403.795 4.831 30 1 HJEF N#Cc1ccc2c(C(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)coc2c1 587278305 NRGDNUZWWFFFIV-UHFFFAOYSA-N 422.322 4.857 30 1 HJEF C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587800733 HPUPQNYTXAKNIR-YUNKPMOVSA-N 406.295 4.785 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)c1ccccc1-2 587884494 MRNSAQZYVXGHOZ-UHFFFAOYSA-N 420.295 4.915 30 1 HJEF CCOC(=O)c1nc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)sc1C 963193009 JRONZFURGAGPJX-IRLDBZIGSA-N 417.534 4.841 30 1 HJEF CC[C@H](O)[C@H](C)[C@@H]1O[C@]1(C)C[C@H](C)C=CC=C(C)[C@@H]1O[C@@H](CC(=O)O)CC[C@@H]1C 2356340794 YJHNBKRPBHRSPP-IYETYOIFSA-N 408.579 4.738 30 1 HJEF C#CCNC[C@@H]1C=C(C)[C@H](Cc2nnc(Cc3c[nH]c4ccccc34)o2)C[C@@H]1C(C)C 2356390555 GZJHNNYVBNWCEI-SXWKCWPCSA-N 416.569 4.762 30 1 HJEF N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055574 SLKBBVGHUORAPV-RBBKRZOGSA-N 403.869 4.615 30 1 HJEF CO[C@]12CCCCCCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C 26944063 VEMUKSACYPYSKJ-HUTQMGJDSA-N 416.606 4.773 30 1 HJEF CN(C)C(=O)C[C@@]1(O)CCC[C@H](/C=C/[C@@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 27885777 PFJWZQPRTBISOJ-OLQWBBMPSA-N 414.550 4.658 30 1 HJEF O=Cc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883546 NSYVIJGIBLFSMA-UHFFFAOYSA-N 412.272 4.776 30 1 HJEF N#Cc1cccc2c(O[C@H]3CC[C@H](NC(=O)c4cc(F)cc(F)c4)CC3)ccnc12 1772655949 ZAPKMVNTBKOLHE-WGSAOQKQSA-N 407.420 4.505 30 1 HJEF CC(C)CC(=O)OC[C@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=C[C@H](O)[C@H]21 2356506630 HSASIEJGSABPIF-PAWHMVCQSA-N 416.558 4.667 30 1 HJEF C=C1[C@H]2CC[C@@]3(O)[C@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)C(C)=CC 2356662706 CSECYHNWAWCJBQ-WELDRKEISA-N 416.558 4.643 30 1 HJEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C 169322997 SLDFOQSQCMALNO-HTEKTVJLSA-N 403.611 4.596 30 1 HJEF COC(=O)c1cc(Br)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586900948 GYIHCLACDOYCOW-UHFFFAOYSA-N 421.250 4.772 30 1 HJEF COc1ccc([C@]2(c3ccc(CC#N)s3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587449118 FDTSZCPDVWFJON-DVECYGJZSA-N 417.486 4.523 30 1 HJEF COc1nn2cc(-c3cc4c(OCc5cccc(C#N)c5)cccc4o3)nc2s1 653763863 LBDBEUILTYBCRL-UHFFFAOYSA-N 402.435 4.663 30 1 HJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC1OCCO1)C1CCCC1 963197772 ZWTUOUQWNUFDRO-AHWVRZQESA-N 402.538 4.958 30 1 HJEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccc3ocnc3c2)ccc1C#N)C(=O)O 13558069 TVEOFFBXIGATIA-HSZRJFAPSA-N 414.417 4.792 30 1 HJEF NC(N)=NC(=O)Cn1c(-c2ccc3ccccc3c2)ccc1-c1csc2ccccc12 29040168 FZGSGNYKEZJUFM-UHFFFAOYSA-N 424.529 4.990 30 1 HJEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801280 SLDFOQSQCMALNO-HPBRRTLNSA-N 403.611 4.596 30 1 HJEF CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1 64549504 PRZIDMDDAUPZAJ-WIYYLYMNSA-N 417.505 4.713 30 1 HJEF C=CC[C@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099312 YOEHKCLJTHBHSN-WMZOPIPTSA-N 411.457 4.644 30 1 HJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587544763 NTURVDQIVKVICN-REWPJTCUSA-N 406.821 4.761 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccnc(Cl)c2c1 587884295 IOMXJMFFRPRRJF-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1 1857637132 RKUFTGVQCIAMMG-UHFFFAOYSA-N 408.505 4.909 30 1 HJEF C[C@]12C=CC(=O)[C@@]3(C)[C@H]1[C@@H](OC2)[C@@H](O)[C@@]1(C)C2=CC[C@H](c4ccoc4)[C@@]2(C)CC[C@@H]13 2356510464 AEPJQKVEJDKGIZ-AJOMUOOYSA-N 408.538 4.657 30 1 HJEF C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC1=CCOC1 2356587581 PUEYPOOQZNJSBJ-YBGCIBKWSA-N 402.575 4.982 30 1 HJEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)C1CCCC1)C=CC2=O 28566804 LRPYAFARYYAPCD-MJRDJFQASA-N 400.515 4.612 30 1 HJEF Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)nc3)nc2)cc1 34104851 RHXDZQVXANGHQR-UHFFFAOYSA-N 403.913 4.671 30 1 HJEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(C)cc4)nn3)c2)ccc1O 71333683 ZSVUNZLIUGUCFG-XYOKQWHBSA-N 411.461 4.853 30 1 HJEF CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)CC)=C3C2=CO1 139120119 SPBQVEOEFQCPDM-WEMAOLMISA-N 416.901 4.690 30 1 HJEF CC(C)CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253633238 FWHHUDSACJNQID-LTJWCOQCSA-N 402.575 4.974 30 1 HJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2 253663239 GISZCUSGSJKNJL-YRDXYIQISA-N 417.528 4.791 30 1 HJEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 299876656 GBZMUBDRAMWCSP-MBOZVWFJSA-N 422.533 4.546 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587699563 XPEMVCICACQUGI-WLRWDXFRSA-N 408.698 4.877 30 1 HJEF Nc1cccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1 587883353 HVSOILXXPACPRA-UHFFFAOYSA-N 409.316 4.953 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(Cl)cc2)nc1[N+](=O)[O-] 587909196 LMFXILWZUXOJRG-UHFFFAOYSA-N 402.237 4.555 30 1 HJEF N#Cc1ccc(S(=O)(=O)N(CC2CC2)c2ccc(Oc3ccccc3)cc2)cc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c1ccc(-n2c(O)c(/C=N/c3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1C 169691527 WJLGHQBUCAFGTB-LGJNPRDNSA-N 412.445 4.792 30 1 HJEF N#Cc1cccc([C@H](O)[C@H]2CN(CCC3CCCCC3)CC[C@]2(O)c2ccccc2)c1 299807434 GLCXXEHCENDWDU-PVHODMMVSA-N 418.581 4.772 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)c2ccc3c(c2)OCCO3)c1 587904614 RVZRYNFPDACIHG-UHFFFAOYSA-N 404.849 4.751 30 1 HJEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2F)c1 1857613130 ALDRLQIZZCYOKY-UHFFFAOYSA-N 419.246 4.915 30 1 HJEF C[C@](O)(CSc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28088010 PBJVXVKSDPIRRG-KRWDZBQOSA-N 414.836 4.712 30 1 HJEF C=CCc1ccc(Oc2cc(/C(=N/O)NCc3cccc(OC)c3)ccn2)c(OC)c1 72185253 YYLVMFKSTBMCGN-UHFFFAOYSA-N 419.481 4.545 30 1 HJEF C#CCN(C)Cc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)ccc2n1C 72316996 BWQUMDSADVOLFZ-UHFFFAOYSA-N 415.581 4.534 30 1 HJEF O=C1c2nc(-c3cccc(F)c3)ccc2CN1C1(/C(O)=N/Cc2ccccc2)CC1 82083827 JQFVRQVHTIEGRB-UHFFFAOYSA-N 401.441 4.533 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C 257459027 JVKGUKYXQMTNOK-AIOUOIRPSA-N 406.563 4.730 30 1 HJEF endogenous,in-man CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(Br)cc1)CC2=O 587459557 YABCFQMNIDNBTB-FQEVSTJZSA-N 400.272 4.882 30 1 HJEF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587514160 MEZTUYUXOSFYGJ-BVZFJXPGSA-N 424.541 4.830 30 1 HJEF N#C[C@@H]1C[C@H]2N(Cc3ccccc3)[C@H]1CC[C@]21c2c(F)cccc2C[C@H]2CCCN21 963093291 BLTPXPJLEHOUII-CTOUCHOISA-N 401.529 4.618 30 1 HJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)OC)CCC[C@@]21C 2356529973 YBZFNTOZFZILEJ-YFUZDLCXSA-N 420.590 4.979 30 1 HJEF CC(C)CCCCCCC#C[C@@H](O)CCCCCCCC[C@@H](O)C#CC#CCO 2356807103 WDPWUYBISVHUSR-CLJLJLNGSA-N 402.619 4.828 30 1 HJEF CC[C@H](C)C(=O)C(C)=CC(C)=CC=CC=C[C@]1(C)[C@H](C)C(=O)O[C@@H]1[C@H](C)C(=O)O 2356852609 QRNBVOYUUUAEPL-KJEQXOQGSA-N 402.531 4.895 30 1 HJEF CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOS(C)(=O)=O)c1ccc(O)cc1 29333601 AHJSWBDCINDOPZ-YADHBBJMSA-N 406.544 4.696 30 1 HJEF N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1 40933881 HXZUIAMQFNWBQA-UHFFFAOYSA-N 404.470 4.551 30 1 HJEF O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1 73222218 MRXIBHSPUHZVMG-LPYMAVHISA-N 410.430 4.847 30 1 HJEF Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccc(C(F)(F)F)cc1 95552799 FQWMYTVQDIPSAR-ZMOGYAJESA-N 406.429 4.768 30 1 HJEF N#Cc1ccc(-c2scc3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1 95601138 OHEBYRZQAWPVMJ-UHFFFAOYSA-N 400.503 4.948 30 1 HJEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O 587806634 KNTIAPDIEHEUAL-WLRWDXFRSA-N 406.295 4.655 30 1 HJEF CCC(=O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884399 LBAKXWJZBYUNJH-UHFFFAOYSA-N 402.321 4.616 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2cccc(Cl)c2)c1 587885879 WFBLDTAQLKJQDQ-UHFFFAOYSA-N 418.711 4.543 30 1 HJEF C#CCCCCC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963138642 JXUXXIIXALAVQP-JOCHJYFZSA-N 406.526 4.609 30 1 HJEF CC=C(C)C(=O)O[C@H]1[C@@]2(CO2)[C@H]2CC[C@H]3[C@@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]31C2 2356468647 KTPSVDHGTNWZOZ-YHBQFISZSA-N 416.558 4.741 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCCC(C)(C)O)[C@@H](C)C1=O 2356551907 WUMLOGXKIKNTPT-SFHLNBCPSA-N 408.579 4.691 30 1 HJEF N#Cc1ccc(-c2ccc(OCCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1 13492619 MLGZABONXWOLBS-UHFFFAOYSA-N 424.456 4.955 30 1 HJEF COc1cc2c(cc1OC)CN(/C(S)=N/CCc1ccc(Cl)cc1)CCC2 13601145 CGVKRCOFUCGURG-UHFFFAOYSA-N 404.963 4.634 30 1 HJEF N#Cc1ccccc1NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl 13862787 GKMROEQMFCOMOQ-UHFFFAOYSA-N 404.832 4.662 30 1 HJEF C=C1CC/C=C(\C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(OC)OC 28965625 KHKOVGVTSNVTGM-WTGQBYQXSA-N 406.563 4.731 30 1 HJEF CC(C)CCn1c(Cn2c(=O)n(CCCC#N)c3ccccc32)nc2ccccc21 38142843 VNWHKGPJNKUDCN-UHFFFAOYSA-N 401.514 4.551 30 1 HJEF COc1cccc(Nc2ncnc3ccc(NC(=O)Nc4cccc(C#N)c4)cc23)c1 40392874 KPMGMPGADALITD-UHFFFAOYSA-N 410.437 4.898 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@@]321 299813323 OQMUOVSEPOBWMK-XMTMJVFFSA-N 422.521 4.893 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc13)O2 587390382 MPMJSKGXZKBMES-OAQYLSRUSA-N 417.465 4.893 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)cc2Br)N1 587678220 NSLWRJUGTPKKRH-XLFHBGCDSA-N 424.111 4.846 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 587907075 DJXPJEQZDXKVCY-UHFFFAOYSA-N 401.849 4.545 30 1 HJEF COc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(CC3CC3)CC2)n1 1772653275 QSHYYLXADAODEC-UHFFFAOYSA-N 406.530 4.657 30 1 HJEF CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1 1857541845 SUTUNBYJUDPRBZ-WULFHVAMSA-N 415.445 4.679 30 1 HJEF CCCCCCCC1=Cc2ccccc2[C@H]([C@H](C(C)=O)C(=O)OC)N1C(=O)OC 17654504 QLPJTBHZONWWNO-LEWJYISDSA-N 401.503 4.889 30 1 HJEF COc1ccc(C(F)(F)F)cc1NC(=O)C(Cl)(C(F)(F)F)C(F)(F)F 68574765 UVQAHCZMYYKBRV-UHFFFAOYSA-N 403.628 4.755 30 1 HJEF biogenic CCOc1ccc2c(c1)Oc1ncn3nc(CC#N)nc3c1[C@H]2c1ccc(Cl)cc1 95596387 DYMZGLXBMADWBN-IBGZPJMESA-N 417.856 4.528 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2c1 586922737 ZDHZUKCCLJAAPR-UHFFFAOYSA-N 407.882 4.729 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(NCc3cccnc3)sc2c1 587921432 YKCCRIALQSICIM-UHFFFAOYSA-N 405.910 5.365 30 1 HJEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)s2)c2ccc(Cl)cc12 1857570632 JWKOMTYIHHTXIR-QAPCUYQASA-N 408.306 4.821 30 1 HJEF COc1ccc(/C=C2\Oc3c(c(OC)c4ccoc4c3Br)C2=O)cc1 169354120 RADFBHMJJJFTFS-LCYFTJDESA-N 401.212 4.829 30 1 HJEF CCOC(=O)c1cc(Br)c2[nH]c(CSc3ccccc3C#N)nc2c1 586964914 OCVHUJBTBMOJSM-UHFFFAOYSA-N 416.300 4.666 30 1 HJEF Cc1cc(-c2ccc(N3CCC(c4nc(C(C)C)no4)CC3)nc2)c(C#N)cc1C#N 1911575020 QAQZZKSNLQBOAL-UHFFFAOYSA-N 412.497 4.691 30 1 HJEF CCCCCC(=O)C(Br)=C(Br)I 2356810610 AZJSVACWXHCPOC-UHFFFAOYSA-N 409.887 4.530 30 1 HJEF CC(C)(C)C1CCC(CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1 3937341 OJDWITKGDNFZAW-UHFFFAOYSA-N 406.415 4.672 30 1 HJEF C/C(=N\O[C@@H](c1cc(OCc2ccc3ccccc3n2)on1)C1CCCCC1)C(=O)O 27747280 TUKVYNRUXVSFMY-BHSKHCGUSA-N 423.469 4.900 30 1 HJEF CC(C)C(=O)c1c(O)cc2c(c1O)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O 136373198 YANZMYIELXMLTD-AWEZNQCLSA-N 414.498 4.527 30 1 HJEF CC(C)=CC(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238764304 UXRGYBXJWXCANC-VNDTUPJBSA-N 416.558 4.650 30 1 HJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@@]3(CC[C@@H]21)[C@@H]1C(=O)C=CC(=O)[C@@H]41 504791111 UOJAWWVICMBLAC-WALKPZQDSA-N 424.581 4.925 30 1 HJEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(F)cc2)nc1 587895979 LYVWFWCGPAYWIY-UHFFFAOYSA-N 413.279 4.905 30 1 HJEF C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1C#N 34230883 GHNOKMNORHRHRM-NTKDMRAZSA-N 402.538 4.761 30 1 HJEF N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccsc1 53297752 IGWMATWUOJUJRZ-UHFFFAOYSA-N 410.911 4.764 30 1 HJEF CN(C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1ccccc1 68575134 MVZISGTZAVIRIT-SECBINFHSA-N 419.190 4.685 30 1 HJEF biogenic COC(CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OC 72181642 ADTPLEJVNULKHA-BJRVJWNUSA-N 412.482 4.587 30 1 HJEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1O 84690111 OMXWURKSSTZBPK-SDNWHVSQSA-N 411.461 4.507 30 1 HJEF CC(C)=CCC[C@](C)(O)[C@H]1Cc2c(ccc(C(=O)/C=C\c3ccc(O)cc3)c2O)O1 238769779 DNUMCRGNEMNOKV-WGZXADOLSA-N 408.494 4.795 30 1 HJEF CC1(C)[C@H](NC(=O)c2cnc3[nH]ccc3c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1 299815862 JWDPDOATDLAGNZ-MEMLXQNLSA-N 422.916 4.700 30 1 HJEF Cc1ccc(NC(=O)CSCCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 586970724 PABVHNLOLXTKNU-UHFFFAOYSA-N 418.444 4.676 30 1 HJEF C#Cc1cccc(NC(=S)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1 587863740 GOOHMAPVNRHOGC-UHFFFAOYSA-N 401.413 4.804 30 1 HJEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1C(C)(C)CN2 587888857 SJNJIQXHBMUOPJ-UHFFFAOYSA-N 401.337 4.715 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@@H]1[C@](C)(C=O)[C@H](O)CC[C@]1(C)[C@@H]3CC2 2356489122 KEMRJMGCJAQUAX-ACOQAMSOSA-N 400.559 4.613 30 1 HJEF Oc1c(Br)cc(/C=N/Oc2cc(F)cc(F)c2)cc1Br 13611128 QIJVBXPXMFCNPJ-NGYBGAFCSA-N 407.008 4.608 30 1 HJEF Clc1ccc(N/N=C(\N=N\c2nnnn2-c2ccccc2)c2ccccc2)cc1 28260075 ZYECGMYIEMJCIM-WSESLVOBSA-N 402.849 4.873 30 1 HJEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccccc2)cc1 73224395 IMOSCMWGCGQYOB-DTQAZKPQSA-N 420.490 4.606 30 1 HJEF C=CCOc1ccc([C@H]2C3=C(N=C(C)/C2=C(/O)OC)c2ccccc2C3=O)cc1OC 104019484 KMQGLGOTJKNNDK-APWMPYESSA-N 417.461 4.842 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)Cl)cc1 587891158 QETRHGFUKXMMCE-UHFFFAOYSA-N 418.654 4.872 30 1 HJEF CC(C)CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894716 XCYKDOQPXDSVDE-UHFFFAOYSA-N 421.343 4.589 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(Cc1ccc(F)c(F)c1)C(=O)O 963195141 OMFZLYLRKPOMRI-NOZRDPDXSA-N 418.443 4.610 30 1 HJEF COc1ccc(/C=C/C(=O)c2cccc(NC(=O)c3cc(-c4ccncc4)[nH]n3)c2)cc1 1772625999 MAQCLMKHGSFJBX-JXMROGBWSA-N 424.460 4.629 30 1 HJEF CCCCCCCCCC(=O)C[C@@H]1C2=COC(C[C@@H](C)O)=CC2=CC(=O)[C@@]1(C)O 2356722581 KWLPMOKGFOGTQX-BSDZUQITSA-N 404.547 4.532 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 256315244 OQMUOVSEPOBWMK-VNQWNTSJSA-N 422.521 4.893 30 3 HJEF in-vitro CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCC#N 4213942 JEBFEYUJPJYVEE-ZWKOTPCHSA-N 424.314 4.632 30 1 HJEF COC1(c2cc(F)cc(Sc3ccc4c(c3)OCC/C4=N\O)c2)CCOCC1 28760341 JXSXIAQVKAGAIB-FCDQGJHFSA-N 403.475 4.590 30 1 HJEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Br)cc1 40392453 OKRNTJOSGKZCDM-LJQANCHMSA-N 423.328 4.559 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(CN)CC2)ccc2[nH]ccc12 45358094 BSPJFZBMQCBCCJ-DUXPYHPUSA-N 414.557 4.561 30 1 HJEF C/C(=N\OCc1ccc(-c2ccccc2)cc1F)c1ccc(CNCCC(=O)O)cc1 95586087 IOGFZDMRKKVGJF-MTDXEUNCSA-N 420.484 4.998 30 1 HJEF N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2 100964970 GISZCUSGSJKNJL-SBCQRZBGSA-N 417.528 4.791 30 1 HJEF N#Cc1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587578125 QHMZWJGHUOSAIQ-DHLKQENFSA-N 408.413 4.757 30 1 HJEF N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Cl)c2)CC1 587878570 KOPGMQGIKRZATO-UHFFFAOYSA-N 417.723 4.912 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1 2356418700 SPBQVEOEFQCPDM-BTELXILVSA-N 416.901 4.690 30 1 HJEF C=CCC=CCC=CCCCCCCC[C@H](C(=O)OC)C(=O)C(=CC(=O)OC)OC 2356572534 DSALQCDYXNDYHC-FQEVSTJZSA-N 420.546 4.857 30 1 HJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc(C(=O)O)c1 62260365 OSMIWTQKPZDLCF-XEGHRTBSSA-N 416.517 4.729 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1 587005968 CCKXOUZQIYKSTF-UHFFFAOYSA-N 416.076 4.879 30 1 HJEF COc1ccc([C@@]2(CCC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573210 YKSPPPHLKNZPOU-XUZZJYLKSA-N 401.418 4.562 30 1 HJEF C=CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1O 587806636 KNTIAPDIEHEUAL-WYRIXSBYSA-N 406.295 4.655 30 1 HJEF Cc1noc(-c2ccccc2)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874810 HFZOXTHHGKTWFF-UHFFFAOYSA-N 413.304 4.862 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(OCn2nc(C)c([N+](=O)[O-])c2C)cc1 587907900 RTQFVKKDZNAOML-UHFFFAOYSA-N 411.845 4.506 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 587919401 NNEJEOCVSNBTQZ-UHFFFAOYSA-N 421.905 4.940 30 1 HJEF C=C(C)[C@H](O)CC[C@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857566036 MWLFBVKBHXSDFO-PBXXJUDPSA-N 408.494 4.900 30 1 HJEF CC=C(C)C(=O)O[C@H]1C[C@H](OC(=O)C=C(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 2356589328 DVKPQUODMCSSOH-WRVZARHGSA-N 414.542 4.570 30 1 HJEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H](OC(C)=O)C[C@@]1(C)O[C@H]1CCC(C)=C[C@H]2OC(C)=O 2356648746 ORLUWURAOAYJDC-AVICWDJOSA-N 404.547 4.746 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]21 3978198 SRWHWJLUDSYHLO-DVDRYZQKSA-N 422.521 4.987 30 3 HJEF in-vitro CCO[C@@H](C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 45371590 PUDJKYKRVYFYJU-JXBAWMBHSA-N 412.482 4.769 30 1 HJEF O=C(OCc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575840 LEVIEIRQHLCBDF-VIFPVBQESA-N 420.174 4.765 30 1 HJEF biogenic N#Cc1c(-c2cccc(C(F)(F)F)c2)cc(NCCCN)n2c1nc1ccccc12 72108733 IXSIEEYHTACCHK-UHFFFAOYSA-N 409.415 4.806 30 1 HJEF C=CCN(C)c1nc(NC[C@H]2CC[C@H]3C[C@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 299879917 LLLHDPJEILEHSY-FUHIMQAGSA-N 423.561 4.779 30 1 HJEF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587035489 XDZXDMDSQHCODA-LBPRGKRZSA-N 409.902 4.969 30 1 HJEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1cccc(C#N)c1 961772182 AQWMFJMZOMJTAA-VWLOTQADSA-N 403.526 4.973 30 1 HJEF COc1ccc(-c2cs/c(=N\N=C(/C)c3ccccn3)n2-c2ccccc2)cc1 1772638113 DLENEWRGDCSQMX-SHDDXADGSA-N 400.507 4.934 30 1 HJEF CCCCCCN(C)Cc1cccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)c1 1857535682 OHXZVGXBNAAWBB-UHFFFAOYSA-N 405.546 4.697 30 1 HJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1OC(C)=O 2356441497 VELCYHJGXHSUIL-JEJIVWPPSA-N 404.547 4.602 30 1 HJEF C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)[C@H](CO)NC(=O)[C@@H](C(C)C)N2C 2356668280 KZDAYSYIMSOKJK-HQCZVFHSSA-N 423.601 4.982 30 1 HJEF C#C[C@]1(OC(=O)C2=CN(C)C=CC2)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 102778826 JGGILNQIZURYGN-IUJPGNIVSA-N 417.549 4.897 30 1 HJEF O=C1/C(=C\c2ccc(N3CCCC3)cc2)CNC/C1=C\c1ccc(N2CCCC2)cc1 169353202 STCSLEWFMHPGFM-QFFDILLMSA-N 413.565 4.526 30 1 HJEF C[C@]12CCC(=O)C(Cl)=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253691867 WOERMUCACCLPAD-LHMQTTNWSA-N 400.946 4.872 30 1 HJEF C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543261 BLESFNYBYPQHTO-DOMZBBRYSA-N 424.268 4.945 30 1 HJEF C=CCOc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598756 VDEMPWHDAYRDLO-HYBUGGRVSA-N 404.418 4.669 30 1 HJEF Cn1cccc1CN1CCc2sccc2[C@H]1[C@H](C=O)c1nc2ccccc2s1 962397762 LVAUKOJMSVSZFQ-UWJYYQICSA-N 407.564 4.778 30 1 HJEF C=C(C)[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@@H](OC(C)=O)C=C(C)CCC=C(C)C(=O)C[C@H]12 2356681719 DAZXNYZIFCXZQR-AZKGINQHSA-N 402.531 4.714 30 1 HJEF CCn1nnnc1[C@H](C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43122765 CJHTXBQDGOXBGU-ZDUSSCGKSA-N 401.301 4.639 30 1 HJEF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 53313063 HREBCFVFXLSGFN-UHFFFAOYSA-N 420.394 4.709 30 1 HJEF C=C(C)CN(CC)c1nc(NCc2ccc(C)cc2)nc(Oc2ccc(OC)cc2)n1 82066583 CFYDZVHFRDPZQC-UHFFFAOYSA-N 419.529 4.995 30 1 HJEF Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473198565 OIFITCDSGPEFEW-UHFFFAOYSA-N 417.849 4.647 30 1 HJEF N#Cc1cc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2cc1C(F)(F)F 587110210 WJICQHMYAMZXEP-UHFFFAOYSA-N 414.265 4.971 30 1 HJEF Cc1c(F)ccc2c1[C@@](CCc1ccccc1)(c1ccccc1OC[C@@H]1CO1)NCC2 962093746 RAXPFHTVQJSCOK-WXVAWEFUSA-N 417.524 4.934 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)OC1 2356643612 YPTKOYKREVMBEA-GXPRYNMSSA-N 402.575 4.717 30 1 HJEF C=C1CO[C@]2(O)C[C@H](C)[C@@H]3CC=C(C)[C@H](OC(=O)CCCCCCCCC)[C@@H]3[C@@]12O 2356727854 TZGWPDGXUWHIHH-XCZWOSOOSA-N 420.590 4.667 30 1 HJEF CCCCc1cc(=O)oc2cc(OCc3nc4cc(Cl)nc(C#N)c4[nH]3)ccc12 586918604 OUBNDYLPYLASOJ-UHFFFAOYSA-N 408.845 4.511 30 1 HJEF C[C@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128987 HCUDIAXMKKGPPN-SCSAIBSYSA-N 407.158 4.817 30 1 HJEF CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OC[C@@H]2OC2(C)C)c1O 2356325629 YYVUTTJWDVICKP-NRFANRHFSA-N 424.493 4.515 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C=C[C@@]13CC[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)C=O)[C@@H]3CC2 2356489123 KEMRJMGCJAQUAX-AEKBVZLTSA-N 400.559 4.613 30 1 HJEF C=C[C@](C)(O)CCC1=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 100823690 JVKGUKYXQMTNOK-AJTZHXEGSA-N 406.563 4.730 30 1 HJEF endogenous,in-man C=CCN1C(=O)/C(=C\c2cc(Br)ccc2O)SC1=Nc1ccccc1 299807453 HVXSSVQRAQAGEP-VZTGFIPTSA-N 415.312 4.945 30 1 HJEF N#CC[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328715 CBMBKHJUJAFDOS-FYYLOGMGSA-N 409.363 4.978 30 1 HJEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1ccccc1 1857650501 VHOXGILTJYFFDF-RQZCQDPDSA-N 422.579 4.898 30 1 HJEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)c(O)c2)c1O 2356683494 WNTGZUNFTPNYIX-FQEVSTJZSA-N 424.493 4.611 30 1 HJEF CC(C)=CCOc1ccc(C2=C(O)C(=O)c3c(oc4cc(O)c(O)cc34)C2=O)cc1 2356830311 JGNNFUCTZNTOCT-UHFFFAOYSA-N 406.390 4.537 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13737944 DIHBUCQZXPYHIZ-PLTCLBSDSA-N 400.607 4.502 30 1 HJEF CC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)[C@H](C)C(C)C)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@H]2C1 39011252 PMLLUMRKJYJEKN-OHPAZAOESA-N 414.586 4.715 30 1 HJEF C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1cccnc1 84713657 DOKMHVIKRLRYDE-RGVLZGJSSA-N 420.279 4.646 30 1 HJEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(Cl)nc(C#N)c3[nH]1)[C@@H]1CC=C[C@@H]21 587271543 FHUDAEIKYRFHJC-FMTVUPSXSA-N 406.833 4.526 30 1 HJEF N#CC[C@@H]1CC2=C(CCC[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)O1 587333390 GFYBWZHFYKWIRM-UWSIMGETSA-N 405.425 4.770 30 1 HJEF CC(C)(C)/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C/Br 587874967 LOKLLVNONQNERO-ACCUITESSA-N 403.147 4.980 30 1 HJEF COC(=O)/C=C/c1c(C#Cc2cc(Cl)ccc2OC)cccc1OC(F)(F)F 587915231 SZGAMJDEUKULNQ-PKNBQFBNSA-N 410.775 4.833 30 1 HJEF N#Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C#N)c3)c(Cl)c2)c1 1772613460 WSCZJQTUPJVQMT-UHFFFAOYSA-N 400.825 4.588 30 1 HJEF C=C(C(=O)OCc1cn([C@H]2C=CCCC2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 103248172 FWKTVUMCCNAWJI-MTOHEIAKSA-N 409.530 4.500 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C\C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1OC(C)=O 195407531 VEMVDCAUWIBDLU-RRYOQFSLSA-N 404.547 4.818 30 1 HJEF CC(C)=CCC[C@@]1(C)Oc2c(C(=O)/C=C\c3ccc(O)cc3)ccc(O)c2C[C@@H]1O 238789651 NFRMXBKEGNKXIA-MTTVZVOTSA-N 408.494 4.795 30 1 HJEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1O 587594457 ODJMIGLQXOBYCB-GBXCKJPGSA-N 404.418 4.538 30 1 HJEF C=CCc1c(O)ccc2c1[C@@]1(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587835454 WTXQACDTONNXST-LAJNKCICSA-N 402.307 4.746 30 1 HJEF Cc1nc(-c2ccccn2)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897889 YZQDRKFSMPIAMQ-UHFFFAOYSA-N 416.333 4.531 30 1 HJEF N#CC[C@]1(c2c[nH]c3cc(F)ccc23)c2cccc(F)c2CCN1[C@H]1CCSC1 962713155 QKYHNGSUTRWUIT-QMHKHESXSA-N 409.505 4.967 30 1 HJEF N#Cc1cccc([C@]2(c3ccsc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962762537 JKBCXOXWOKKWSM-TZIWHRDSSA-N 412.436 4.557 30 1 HJEF CC(C)(O)C=CC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)cc(O)c2O1 2356686470 HBWFDGZENPTKTM-RUZDIDTESA-N 406.478 4.875 30 1 HJEF C=CC(C)(C)c1cc([C@@H]2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(O)cc1O 15121006 LZKLWTGDIRDDIR-INIZCTEOSA-N 424.493 4.840 30 1 HJEF biogenic C=CCNC(=O)[C@](C)(c1ccccc1)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28953277 ULSWFQLVMUMTFC-IBVKSMDESA-N 413.521 4.503 30 1 HJEF CCc1sc(N2[C@H](C#N)[C@H](c3ccccc3-c3cccc(C)c3)[C@H]2CO)nc1C 95667637 AMAQURXQVKTBMJ-XPNTWCBSSA-N 403.551 4.846 30 1 HJEF COC1=C(OC)[C@H](O)[C@@H](C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)[C@H](C)C1=O 238777599 WUMLOGXKIKNTPT-DZUDKZLASA-N 408.579 4.691 30 1 HJEF Cc1cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)ccc1B1OC(C)(C)C(C)(C)O1 963111731 RTTGMVQIGLYDPV-FQEVSTJZSA-N 418.173 4.836 30 1 HJEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)C(=O)O)[C@@H]2CC=C(C)C[C@@H]2[C@@H]2O[C@@]21C 2356869221 XJOCCPDTMHUETM-XEANISOFSA-N 400.559 4.913 30 1 HJEF O=C(O)[C@@H]1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccccc2)S1 13783261 QTFYNYVGCGUIDN-VUUPIXSTSA-N 412.555 4.699 30 1 HJEF N#Cc1ccc(OCCCCCn2cc(/C=C3\NC(=O)N=C3O)c3ccccc32)cc1 43122123 VBLIIHFEKIZCAB-STZFKDTASA-N 414.465 4.783 30 1 HJEF CCn1nnnc1[C@@H](C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43122762 CJHTXBQDGOXBGU-CYBMUJFWSA-N 401.301 4.639 30 1 HJEF CC[C@H](C)Nc1ncc(C(=O)N(CC)Cc2ccccc2)c(-c2ccc(C#N)cc2)n1 82159630 ZRBVJJXONAPFBT-SFHVURJKSA-N 413.525 4.888 30 1 HJEF Cc1ccc(OCc2ccc(C(=O)c3coc4cc(C#N)ccc34)o2)c([N+](=O)[O-])c1 587278257 LOVKQAHUEGTSSC-UHFFFAOYSA-N 402.362 4.924 30 1 HJEF C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543266 BLESFNYBYPQHTO-WFASDCNBSA-N 424.268 4.945 30 1 HJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(Cc1ccc(F)c(F)c1)C(=O)O 963195151 OMFZLYLRKPOMRI-ZCYQVOJMSA-N 418.443 4.610 30 1 HJEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)cc1C#N 58582363 HOWVNBOFACPZKC-QHCPKHFHSA-N 410.408 4.623 30 1 HJEF COc1cc(/C=C/C=C/C(=O)/C=C(O)/C=C/C=C/c2ccc(O)c(OC)c2)ccc1O 101493187 FYALXHIIDBSFOW-KZEXJIBVSA-N 420.461 4.965 30 1 HJEF CC(=O)O[C@H]1C/C(C)=C/C(=O)C[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 238745738 OILXFXJGVWFWDN-MXPDWJAHSA-N 404.547 4.794 30 1 HJEF O=S(=O)(c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1)C(F)(F)F 586902174 VEQYKMQIHRWSED-UHFFFAOYSA-N 416.380 4.516 30 1 HJEF COc1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587332167 CJPYJVPFXPGGHX-LADGPHEKSA-N 403.409 4.708 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1 587905641 CPERUXFUJPVIDL-AREMUKBSSA-N 416.952 4.743 30 1 HJEF N#C[C@@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1[N+](=O)[O-] 1857620567 NOWYQJMZYIKQKU-ICSRJNTNSA-N 422.238 4.907 30 1 HJEF N#CCNC(=O)[C@H]1CC(F)(F)CC[C@H]1c1cnccc1-c1ccc(SCF)cc1 28897920 GJOBCXRHMCXBRY-MSOLQXFVSA-N 419.472 4.926 30 1 HJEF N#Cc1cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)ccc1N 587249028 HLLXHLODGWZPTB-UHFFFAOYSA-N 421.382 4.955 30 1 HJEF CC(C)(C)c1ccc(C(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878746 SCMXXASAMFRGTQ-UHFFFAOYSA-N 418.320 4.700 30 1 HJEF CC=C(C)C(=O)O[C@@H]1[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]2CC[C@@H](C3)[C@@]12CO2 2356440762 PCABRNORLWDGEA-NYPVRZLFSA-N 402.575 4.647 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@@H](C)CC)c(O)c2c(-c3ccccc3)cc(=O)oc12 14585958 ZJEGMYRKQKKGKH-KBXCAEBGSA-N 422.477 4.580 30 1 HJEF biogenic,in-vitro C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 96272572 QVOOHFQRBQONRK-FOKLQQMPSA-N 421.434 4.789 30 1 HJEF CCc1nnc(Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)o1 98185264 CVJITMXEBRGKSO-UHFFFAOYSA-N 415.497 4.576 30 1 HJEF CCN(CC)Cc1c(OC)cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c1O 28896969 AXIADJFUJVCUHX-VAWYXSNFSA-N 403.906 4.801 30 1 HJEF N#Cc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cc1 45287021 NNRFVFIMODIGGF-UHFFFAOYSA-N 403.555 4.685 30 1 HJEF Cc1nccn1/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1 72101419 UPNLHXDYHJHIGI-ROMGYVFFSA-N 400.438 4.642 30 1 HJEF C=CCN(CC=C)c1nc(NCc2cccc(C)c2)nc(Oc2ccc(OC)cc2)n1 82066289 WWZMFLHRDBLMOJ-UHFFFAOYSA-N 417.513 4.771 30 1 HJEF CCc1sc(N2[C@H](C#N)[C@H](c3ccccc3-c3cccc(F)c3)[C@H]2CO)nc1C 95869324 RSAMPHMXYKYOSM-SJBKTWHCSA-N 407.514 4.677 30 1 HJEF C[C@@H](COC(=O)c1ccc2ccccc2c1)CC1=C(O)C(=O)c2ccccc2C1=O 102254819 KVZOZJFUNFAHCZ-OAHLLOKOSA-N 400.430 4.914 30 1 HJEF C=C1[C@H](OC(=O)/C(C)=C/C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 238774125 CSECYHNWAWCJBQ-HUMFMXAESA-N 416.558 4.643 30 1 HJEF biogenic N#CCCCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587568746 DEBJVAPVOIIOOJ-ZJSXRUAMSA-N 401.418 4.778 30 1 HJEF CCOC(=O)c1cc(Br)c2[nH]c(/C=C\C(=O)c3ccc(C)cc3)nc2c1 587968911 WIFICQMUQAQNFU-HJWRWDBZSA-N 413.271 4.707 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C(C)=CC)CC[C@H]2[C@@H](OC(=O)C(C)=CC)C1=O 2356472298 QTZULONSECXBEU-YUMLEFEWSA-N 416.558 4.960 30 1 HJEF C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356574252 SJUKMJXVKWLHQV-WJHCDBIXSA-N 420.546 4.984 30 1 HJEF COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl 13834360 PVCWQTFCLBSOOB-UHFFFAOYSA-N 407.905 4.766 30 1 HJEF C=C(C)CCC[C@]1(C)C2=C(CC[C@H]1C)[C@@]1(C)CC[C@@H]2[C@@](O)(C2=CC(=O)O[C@@H]2O)C1 28826872 YGALYQIVVXZQJN-FGALATKBSA-N 400.559 4.818 30 1 HJEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(OCC)cc2)cc1 40394503 VVCKLZVAPHEWRL-AWNIVKPZSA-N 400.272 4.829 30 1 HJEF C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CNCCC(=O)O)cc1 95590967 PWPIIHLTBNNXGM-ZXVVBBHZSA-N 402.494 4.859 30 1 HJEF Cc1cc(N2CCN(c3ccccc3F)CC2)n2c(nc3ccc(Cl)cc32)c1C#N 103281210 OIPBDRRSILJHOQ-UHFFFAOYSA-N 419.891 4.787 30 1 HJEF 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Cc1nc(NC(=O)c2ccc(F)cc2)sc1C(=O)/C=C/c1ccc(N(C)C)cc1 1857579796 JMXKLXDCNYFPOA-AWNIVKPZSA-N 409.486 4.805 30 1 HJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@](C)(OC(=O)CCC)[C@H]2O1 2356583348 RLHZUGQVTXPBPI-MMPWMGFESA-N 422.606 4.660 30 1 HJEF C=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1C 2356646461 CZMNTPPTNJJVRX-XAVKYBOGSA-N 412.482 4.795 30 1 HJEF CC(=O)C1=CC[C@@H]2[C@](C)(C(=O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]23CO)[C@H]1C=O 49037406 DTBKRPGPPWHXPW-HMEQYENBSA-N 414.586 4.537 30 1 HJEF CCOC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c([C@@H](C)CC)c2)cc1 96924067 SXCXKBJSKSFRRE-IHSLIHKDSA-N 424.493 4.945 30 1 HJEF CCOc1ccccc1[C@](N)(c1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(F)(F)F 587091567 FXQBNMZZEFVTDH-INIZCTEOSA-N 421.316 4.884 30 1 HJEF C=CCOc1cccc(O)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802650 SVDGFNPGUNXOKQ-YUNKPMOVSA-N 406.295 4.656 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccccn2)cc1 587886359 NVTCDOYJXDTLTR-UHFFFAOYSA-N 411.288 4.891 30 1 HJEF CCCN(CCC)S(=O)(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587918474 SVLSWPFTGUNPRB-UHFFFAOYSA-N 405.947 4.559 30 1 HJEF CCCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772632951 VCYOKDNKZNLVNS-OGLMXYFKSA-N 424.549 4.887 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)c1O 2356692126 KRGKQKIVQSNVTD-DEOSSOPVSA-N 408.494 4.688 30 1 HJEF CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 66078205 YBXVFQLCJDOUAC-UHFFFAOYSA-N 424.592 4.727 30 1 HJEF CCc1nc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2CO)sc1C 95797627 DEBGELUMLFTWCB-FDFHNCONSA-N 407.514 4.677 30 1 HJEF C=C(C)CCC[C@]1(C)C2=C(CC[C@H]1C)[C@]1(C)CC[C@@H]2[C@@](O)(C2=CC(=O)O[C@@H]2O)C1 101443341 YGALYQIVVXZQJN-HJWXRQAFSA-N 400.559 4.818 30 1 HJEF O/N=C/c1nccc(CCCCCNc2c3c(nc4ccccc24)CCCC3)c1O 169310269 QJEJKTFOGGGVCM-JVWAILMASA-N 404.514 4.847 30 1 HJEF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(C#N)cc(Cl)c4[nH]3)c2)c1 587231581 BYEYTQYTZWIGSY-UHFFFAOYSA-N 400.869 4.705 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc3cccnc3s2)N1 587857728 MUPXYOFAEXYFMR-JEOXALJRSA-N 416.319 4.889 30 1 HJEF Cc1ccc(-c2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)on2)cc1 587876490 GPRLJSXNJQLYGX-UHFFFAOYSA-N 413.304 4.862 30 1 HJEF COc1cccc2cc3c(nc12)[C@]1(NCC3)/C(=C\c2ccco2)C(=O)c2ccccc21 963031069 HCOCQMZLEVFZJV-KMDCTSKHSA-N 408.457 4.506 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12C=COc1cc(C(=O)O)ccc12 963198732 WPXZHGRWKJVIJA-BVAGGSTKSA-N 408.457 4.657 30 1 HJEF CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)Cc1nn[nH]n1 1911572787 QJECGFBZBHTUMF-QJRAZLAKSA-N 408.587 4.684 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC4=C(C(=O)O[C@H](C)[C@@H]4C)[C@H]3C2=CO1 2356644674 PQCNMEKFPHIIHE-XOUUHBSLSA-N 416.901 4.703 30 1 HJEF C=C(C)[C@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356788364 WVCACLYXUHSEMC-CJFMBICVSA-N 422.477 4.581 30 1 HJEF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CCC2=C(C)C(=O)CC[C@@H]21 2356861164 UGGPIHAYEOZYAJ-HUJREVKFSA-N 423.605 4.731 30 1 HJEF CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C#N)cc1 13585243 OCJDVNYKMFSTJJ-UHFFFAOYSA-N 420.556 4.700 30 1 HJEF CC1=C(C)C(=O)C([C@H](c2cccnc2)c2cccc(/C=C(\C)C(=O)O)c2)=C(C)C1=O 38159532 HUIYNYIXQMBNPO-FZNBYNMYSA-N 401.462 4.506 30 1 HJEF N#Cc1ccc(-c2nc(NCc3cccc(Cl)c3)ncc2C(=O)N2CCCC2)cc1 82158600 ODHXBFLYRHYDSJ-UHFFFAOYSA-N 417.900 4.517 30 1 HJEF COc1ccc([C@]2([C@H](F)C#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587330170 MUKWAWQZPOGEJW-AOHZBQACSA-N 421.399 4.656 30 1 HJEF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CC#N 587338068 PJVDWEPTYCMRJH-ZCYQVOJMSA-N 417.436 4.880 30 1 HJEF COc1cc2c(cc1OC)[C@H](c1cn(CCC#N)nc1-c1cccs1)N(C)[C@H](C)C2 962574945 UXVJYEWRONHWEL-IQMFZBJNSA-N 422.554 4.508 30 1 HJEF N=C(N)c1ccc(/C=C2/CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 13803382 FMUJSNADNLVZIJ-KBNZVFGVSA-N 400.526 4.645 30 1 HJEF O=C1C(Sc2ccc(F)cc2)=C(Sc2ccc(F)cc2)C(=O)c2cnncc21 28881394 BOLARJISULNULY-UHFFFAOYSA-N 412.442 4.930 30 1 HJEF CCCCCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O 40951075 JIGCVYPLJSACEB-DMZKTXOQSA-N 422.905 4.761 30 1 HJEF C=CC(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574946 PPTFXYHSTAKQQH-UHFFFAOYSA-N 402.163 4.553 30 1 HJEF biogenic N#Cc1c(-c2ccccc2)csc1NC(=O)c1ccc(-c2cccs2)[nH]c1=O 84615958 NAIHECQZPOYSKH-UHFFFAOYSA-N 403.488 4.956 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587692128 AVUWUMGAGYGTDC-WYRIXSBYSA-N 408.698 4.877 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2ncsc12 1857552771 ZHPZTZBFFRPNBT-UHFFFAOYSA-N 416.441 4.543 30 1 HJEF FC(F)(F)c1cc([C@H]2O[C@H]2[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 29552733 ULQXWFRAVJRTJG-BRSBDYLESA-N 417.349 4.894 30 1 HJEF COc1ccc(-c2cc(-c3c[nH]c4cc(F)ccc34)nc(N)c2C#N)c(OC)c1OC 72142778 UZJADUIMUOEKPM-UHFFFAOYSA-N 418.428 4.516 30 1 HJEF C=C1[C@H](OC(=O)/C(C)=C\C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 238735461 CSECYHNWAWCJBQ-ZAZHWSNDSA-N 416.558 4.643 30 1 HJEF biogenic O=C(O)/C(Cc1ccc(O)cc1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299837269 JSXPJCNVRRPKLM-JCMHNJIXSA-N 422.293 4.918 30 1 HJEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1Cc1c2nc2cccc3c2c1CC3 587215076 ACQDJJPRPXPMOQ-LJAIKLHKSA-N 413.561 4.850 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCCC#N)c2)N1 587732088 KSOZYRHKVLGBSB-XCLFUZPHSA-N 403.295 4.894 30 1 HJEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12 1857578143 GPJNTPRAIVNMNT-UYAOXDASSA-N 402.277 4.759 30 1 HJEF C=C[C@H]1C[N+]2(c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 40466222 DPPFQHISSOGLQW-PWOZPVSASA-N 401.530 4.879 30 1 HJEF COc1ccc(/C(COc2c(-c3ccccc3)oc3ccccc3c2=O)=N\O)cc1 40864095 LCPAZPQJGMQMSF-QQTULTPQSA-N 401.418 4.726 30 1 HJEF N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1 58568397 NTGASVUOFUVNSQ-UPVQGACJSA-N 411.436 4.924 30 1 HJEF CC[C@@H](C)Nc1ncc(C(=O)N(CC)Cc2ccccc2)c(-c2ccc(C#N)cc2)n1 82159629 ZRBVJJXONAPFBT-GOSISDBHSA-N 413.525 4.888 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@@H]3C[C@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 169356105 CGPKOYUBRIADCE-BNSQZWBGSA-N 412.595 4.647 30 1 HJEF C=CCn1c2c3cc(OC)c(O)cc3ccc2c2c(=O)oc3cc(O)c(OC)cc3c21 202842416 IQMBILRPPOKBNZ-UHFFFAOYSA-N 417.417 4.669 30 1 HJEF N#Cc1cc(Br)c2[nH]c(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1 587048505 WRXPHCNLUIVTGZ-RQOWECAXSA-N 403.623 4.929 30 1 HJEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)nc2c1 587259105 XJEBBGFNWWWPGG-SFHVURJKSA-N 403.873 4.660 30 1 HJEF C#CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1Br 587457221 WOUBIIZOCOFZDH-FQEVSTJZSA-N 415.283 4.826 30 1 HJEF O=C1C(O)=C([C@@H](c2ccccc2)c2c(O)c3ccccc3oc2=O)C(=O)c2ccccc21 1772605603 QQYUEVGUKGZPGT-LJQANCHMSA-N 424.408 4.522 30 1 HJEF CCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C 1857654533 JIXGBEWTXLVOIC-GFCCVEGCSA-N 414.498 4.671 30 1 HJEF CC(C)=CCc1cc(O)ccc1C=CC(=O)c1cc(C[C@@H](O)C(C)C)c(O)cc1O 2356760028 URCWXRSXWCXAJD-HSZRJFAPSA-N 410.510 4.768 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@@H](C)C[C@H](OC(=O)/C(C)=C\C)C[C@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H]1O 195425933 UUQIWSHEXZBHKY-MVWJQLENSA-N 418.574 4.752 30 1 HJEF C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C)[C@@H](OC(=O)/C(C)=C\C)C1=O 238772213 RCRXCWHJSLXPPV-QUJQLBJQSA-N 416.558 4.960 30 1 HJEF C=C(C)c1nc(-c2nc(C=C[C@@H](OC)[C@H](C)C(=CC(=O)OC)OC)cs2)cs1 2356574074 MIUFOGFASQSNPX-XJKSGUPXSA-N 420.556 4.667 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C=O)Cc1cc(C(=O)OC)cc(OC)c1O 2356796280 NBAYEYBOHQBYNL-BTECGJQVSA-N 400.515 4.708 30 1 HJEF CC(=O)/C=C(\O)c1c(C)nn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1O 102818911 FBGBEFSKHLAFLM-NSIKDUERSA-N 409.389 4.517 30 1 HJEF CNC(=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)c(C)cc1C1CCC1 150031958 UPVOYLHPQOPPPS-UHFFFAOYSA-N 415.537 4.514 30 1 HJEF C=C1[C@H](OC(=O)C=C(C)C)[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 238764042 AAACJXBPRRVSAV-IWOFRZIQSA-N 416.558 4.643 30 1 HJEF biogenic Fc1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2cc1-n1cccn1 587090495 VSNJDLSLCOLBGL-UHFFFAOYSA-N 420.210 4.812 30 1 HJEF C=CCNc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587377585 SDDRONWAZPWZIU-AUSIDOKSSA-N 424.497 5.168 30 1 HJEF CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587645336 QTCFGGYJXCTSPH-UHFFFAOYSA-N 402.222 4.542 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(CCC=O)c2F)N1 587728074 QWMYFWBUCGXAKT-MPBGBICISA-N 408.286 4.657 30 1 HJEF C[C@H](NC(=O)CC#N)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772636052 IMMGQJNEYBYSDN-BXKMTCNYSA-N 421.516 4.593 30 1 HJEF CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)CC[C@H](C)C=C[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@@H]12 2356793163 KGOHRFWDSNAVQW-IYCKMVGASA-N 406.563 4.826 30 1 HJEF C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)CC(c2ccccc2)c2ccccc2)cc1 61897588 UYOCNVJVFDQSNJ-NDEPHWFRSA-N 422.528 4.820 30 3 HJEF CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 13864725 DUBHNQVGESAENE-FMASHTLLSA-N 420.638 4.529 30 1 HJEF COc1ccc([C@@](C#N)(CCCN(C)CCc2ccc(O)cc2)C(C)C)cc1OC 58590979 YFDUPXJIAHNMMG-RUZDIDTESA-N 410.558 4.781 30 1 HJEF O=C1C(Sc2cccc(F)c2)=C(Sc2cccc(F)c2)C(=O)c2ncncc21 73223742 PPEUWXDQQNHFJL-UHFFFAOYSA-N 412.442 4.930 30 1 HJEF CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O 100930662 HOCMHFZFRLRZTA-QKACEWNVSA-N 414.505 4.722 30 1 HJEF N#Cc1cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2cc1C(F)(F)F 587030116 YFTUCXHBMRXJEH-UHFFFAOYSA-N 424.411 4.975 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1 587229610 IYFKEUWUCUNVPO-UHFFFAOYSA-N 404.271 4.871 30 1 HJEF C#CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587697806 UJIODJSZDPSSHD-NSPYISDASA-N 408.698 4.877 30 1 HJEF Cc1c([C@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)sc(O)c1C#N 962635655 IRHGITWKRWJELV-CPJSRVTESA-N 415.562 4.644 30 1 HJEF CCN(CC)[C@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CCc1ccccc1 28951209 SDPZPDJPVLTMKD-SANMLTNESA-N 417.553 4.732 30 1 HJEF C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C)C(C)(C)CCC2 35455407 JSGVRMXIAILPPO-LGHMVOHGSA-N 406.563 4.730 30 1 HJEF Cc1nc(S)c(C#N)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587379710 ZQEZCVQBDBFDRS-OFNKIYASSA-N 420.465 4.669 30 1 HJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@H](CC=C(C)COC(C)=O)OC(C)=O 2356586444 AEDRRDULRNJYII-PEOLYXCJSA-N 404.547 4.748 30 1 HJEF C=C1CC[C@H]2[C@](C)(CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CO)[C@H]1CCC1=CC(=O)OC1 2356638955 YQEKVEAITURWAU-PMJWCSBISA-N 416.558 4.509 30 1 HJEF CCC(=O)[C@H](C)C=C(C)[C@H]1[C@]2(C)O[C@@H]2C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 2356697884 VHCXZJRVPNRHEA-HPAFBLAJSA-N 414.542 4.818 30 1 HJEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@H](OC(=O)C(C)=CC)[C@H]1O 2356778555 XVSNGASHOQELJV-FXZWVVHNSA-N 404.591 4.795 30 1 HJEF CC(=O)N[C@@H](C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)c1ccccc1 12339891 CCQLMXRNUITKPO-QFIPXVFZSA-N 406.507 4.952 30 1 HJEF N#Cc1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1 45339587 QZDMPTHQVGIHBF-UHFFFAOYSA-N 404.297 4.618 30 1 HJEF CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 71334134 BEDSGOCODTYQEM-UHFFFAOYSA-N 401.510 4.630 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 104070575 NMXYTDJWLHWXQQ-BJMRFWQKSA-N 405.878 4.672 30 1 HJEF C=CCC(=O)N[C@@H](C)Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149635465 VABVWNJVECRZBT-IBGZPJMESA-N 404.554 4.703 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(-c3ccccc3F)c1C)O2 587386727 WOZPTFDPFDVUKC-XMMPIXPASA-N 403.457 4.898 30 1 HJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1Br)CC2=O 587455347 AUPGOTMJHLTRQZ-FQEVSTJZSA-N 400.272 4.882 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCCCF)cc1 587892347 QLIJSWLKMOBKNE-UHFFFAOYSA-N 408.300 4.832 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)sc2ccccc12 587898924 PPVLEQZBQQLSKK-UHFFFAOYSA-N 418.301 4.617 30 1 HJEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(C(F)(F)F)cc2)N1Cc1ccco1 653876574 DCNUOVVUQAENLS-CIKLGQITSA-N 410.339 4.786 30 1 HJEF CCn1cc(C2=C(c3cn(C(C)C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21 1857767109 VGMGHXKQJJEULT-UHFFFAOYSA-N 413.477 4.866 30 1 HJEF CC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3=O 2356475700 MRUYIXAKXOAVNW-KZKKSOJVSA-N 412.570 4.888 30 1 HJEF N#Cc1cc2c(nc1SCC(=O)Nc1cnc3ccccc3c1)CCCCCC2 5900209 KAFQGLIRZNCVTJ-UHFFFAOYSA-N 402.523 4.891 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 27433625 AXPJMLFGPWGBER-GBEYLHAMSA-N 400.607 4.547 30 1 HJEF Cc1cc(C#N)cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)c1 40864726 YYGZQXRLQMFHDH-UHFFFAOYSA-N 420.270 4.679 30 1 HJEF in-vivo O=C1/C(=C\c2ccc3c(c2)OCO3)S/C(=N\c2ccccc2)N1Cc1cccnc1 101527838 QJDNNMKTPDWXHE-CNAFYAFZSA-N 415.474 4.615 30 1 HJEF CCCCCCCC(=O)NCCCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587228260 LOUHRMWCESDXIM-UHFFFAOYSA-N 407.562 4.804 30 1 HJEF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(C#N)c(C(F)(F)F)cc4[nH]1)(C3)C2 587951453 VNMISLBVHOLPNF-BRRVFRNMSA-N 403.404 4.607 30 1 HJEF Cc1c(C)c2ccc(OC[C@H]3CCCN(Cc4ccc(C#N)cc4)C3)cc2oc1=O 1857555568 VRRAACLPQFMWKW-NRFANRHFSA-N 402.494 4.573 30 1 HJEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1CCC[C@H]3C1 2356368868 SSHLJPOBHJHZBS-HPXJNCRPSA-N 403.566 4.854 30 1 HJEF O=C1CN=C(c2ccccc2)c2ccccc2N1C/C(O)=N/c1cccc(Cl)c1 6769256 CWEWBFNBULNQHJ-UHFFFAOYSA-N 403.869 4.812 30 1 HJEF CN(C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(F)cc3)cc2)C1=O 27309813 GDMQADDPLSCELA-XTDXODRJSA-N 407.485 4.759 30 1 HJEF COc1cc([C@H](CC=C(C)C)SC(=O)C(C)C)c(OC)c2c1C(=O)C=CC2=O 40408071 ZZIJLYVBOVBBRN-SFHVURJKSA-N 402.512 4.952 30 1 HJEF O=C(Nc1nc2ccccc2s1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573613 HYUBHLZKRFDFGL-UHFFFAOYSA-N 411.249 4.844 30 1 HJEF biogenic CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CC(C)C)nc2-c2ccc(C#N)cc2)C1 82159534 BHRKBIHGOBRQMV-MOPGFXCFSA-N 419.573 4.758 30 1 HJEF C[C@H]1C[C@H]2O[C@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]42C)N3C1 95562441 WMTRIRCBLPHXBU-IWDSGUOSSA-N 405.582 4.896 30 1 HJEF COc1ccc(/C=C/C(O)=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 101454055 SGOQKRHIHWDMQG-QOWHMIFPSA-N 422.477 4.993 30 1 HJEF C=CCO/C(O)=C1/C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 103539369 DCAAHBCXPVHDBG-AGGMBTAESA-N 405.454 4.721 30 1 HJEF C=C(c1cc(OC(C)=O)c(C)c(OC)c1O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C 238744704 XUOMAOIGAZQMCP-SZJVNEJHSA-N 402.487 4.882 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccc(Cl)cc12 587888493 NLYVBABLDLEJQZ-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1 587909596 ZUDYAGPRWXGFRS-UHFFFAOYSA-N 415.876 4.520 30 1 HJEF N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)c2cccc(F)c2CCN1[C@H]1CCSC1 962713146 QKYHNGSUTRWUIT-HJPURHCSSA-N 409.505 4.967 30 1 HJEF C=C(C)[C@H](O)Cc1cc(C=CC(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 2356745990 LHXAMRZXSXXVSB-XMMPIXPASA-N 408.494 4.688 30 1 HJEF COC(=O)[C@@H]1[C@@H]2CC[C@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 26166928 KAHCPUIEHXGFFU-QGSPBEPJSA-N 412.533 4.902 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C(C)C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26394458 DGKMZDMTSACCSM-RKACRQDKSA-N 414.634 4.891 30 1 HJEF CO/N=C(/c1ccc(C#N)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 103274821 WOTRMIGBTWQHHB-HFTWOUSFSA-N 411.383 4.950 30 1 HJEF CCN(CCCCC/C=N/c1cc(O)c(OC)cc1O)Cc1ccccc1OC 169725940 FFSQSJLRKKHTGJ-ZMOGYAJESA-N 400.519 4.900 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2ccc(CC(=O)O)cc2)c1 587904277 HHQFIZCNFFSXFK-UHFFFAOYSA-N 419.864 4.628 30 1 HJEF CCCSc1nc(N/N=C(\C)c2ccccc2)c2nnn(Cc3ccccc3)c2n1 1772603100 YUHPKOMBWWPORS-PCLIKHOPSA-N 417.542 4.608 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12 2356703236 SRWHWJLUDSYHLO-MSUUGBGJSA-N 422.521 4.987 30 1 HJEF COc1ccc(C(=O)/C=C/c2cccc3c4c([nH]c23)-c2cccnc2NC(=O)C4)cc1 169349954 KGFYOBXRDMQNJB-FMIVXFBMSA-N 409.445 4.629 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)ccc2OCC#N)N1 587697911 PNASZCGXGAUQNR-MLCYQJTMSA-N 409.686 4.768 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cncc(Br)c1Br 587908442 VTRYRTGKWJURKV-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]321 2356417533 DKEQSRPZFZWISN-DNSYAXHPSA-N 424.537 4.814 30 1 HJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCCN)n2c1nc1ccccc12 72108732 RDYFQHHZDOMQSW-UHFFFAOYSA-N 409.415 4.806 30 1 HJEF COc1cc(CNc2cc(Cl)c(/N=C/N(C)C)c(Cl)c2)cc(OC)c1OC 100799414 FRSXQPNCNJLLNK-FOKLQQMPSA-N 412.317 4.853 30 1 HJEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OCC)c1 223939735 IXCVFHVYOARRRS-UHFFFAOYSA-N 413.449 4.602 30 1 HJEF CCCO/N=C(/c1ccccc1)c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1 299857263 FCICCMFKBFJZJT-XGSHPVFQSA-N 403.478 4.940 30 1 HJEF C#C[C@]1(c2ccc(Br)cc2F)CC(=O)c2ccc(O)c(CCC)c2O1 587466613 MOWAPAAZAMHPRN-HXUWFJFHSA-N 403.247 4.740 30 1 HJEF CC(C)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587880792 CNGIVTHANNKOQW-UHFFFAOYSA-N 418.320 4.551 30 1 HJEF CCCCCCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O 1629862 LNAYIVMXSQCRRC-UHFFFAOYSA-N 416.470 4.845 30 1 HJEF biogenic CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 2005185 KXQYGHZAGFHMDJ-ONEGZZNKSA-N 423.879 4.699 30 1 HJEF C=C(C)[C@H](O)Cc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2 14618657 KOYTWDRAYNCQMX-LJQANCHMSA-N 420.461 4.535 30 1 HJEF biogenic CCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1 28656302 SQIAXLRLGFZUAV-UHFFFAOYSA-N 423.476 4.914 30 1 HJEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)cc1 72185583 GFPITTRUPNRTBZ-VYIQYICTSA-N 420.488 4.588 30 1 HJEF CO/N=C(/C(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2)c1ccccc1 103183878 AIRCJSSILSDVSC-SLEBQGDGSA-N 417.505 4.855 30 1 HJEF Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cn3)nc2)cc1 118634253 OAACBHVCHKSSKY-UHFFFAOYSA-N 403.913 4.671 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]312 299813320 OQMUOVSEPOBWMK-WSXYVTJSSA-N 422.521 4.893 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc2c(C(=O)O)c[nH]c2cc1Br 587907119 DSRRKSSSSBGWEH-UHFFFAOYSA-N 404.647 4.690 30 1 HJEF N#Cc1cccc([C@@]2(c3ccsc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962762533 JKBCXOXWOKKWSM-FPOVZHCZSA-N 412.436 4.557 30 1 HJEF CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1 1772643204 HIQWOVLTQHCHCG-JOCHJYFZSA-N 423.509 4.893 30 1 HJEF COc1cc2[nH]c(-c3cn4c(n3)[C@H](c3ccccc3Cl)OCC4)cc2cc1C#N 1857589572 JPZWHWHOBQTYGJ-NRFANRHFSA-N 404.857 4.685 30 1 HJEF CCCS/C(C)=N\OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 28647287 NCRDYNANIRQJHB-MXAYSNPKSA-N 421.469 4.920 30 1 HJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1 200063226 RLHZUGQVTXPBPI-PFKPDBFZSA-N 422.606 4.660 30 1 HJEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1[C@H]1[C@H](C(C)C)CC[C@@](C)(O)[C@H]1O2 238766468 QNFHIVKGSJTPDD-HISQERRGSA-N 422.521 4.959 30 1 HJEF C#CCN(Cc1nc2cc(C)cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193823 SFMNKUMYQSLVGC-UHFFFAOYSA-N 422.488 4.651 30 1 HJEF N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587623094 YUWHEIFBODXVKL-UHFFFAOYSA-N 403.186 4.947 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)ccnc2c1 587886796 QERVMULLQQHIMM-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF N#Cc1ccc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892962 PYVJHQQLXZDCTN-UHFFFAOYSA-N 411.210 4.594 30 1 HJEF C#Cc1ccsc1[C@H]1c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905514 XZJDPQLFZDQHOM-YLJYHZDGSA-N 411.523 4.764 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC[C@H](C)CO)[C@@H](C)C1=O 2356335444 ZUKZELAIKKOIBV-GPQLQYNLSA-N 408.579 4.548 30 1 HJEF CCCCCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O 43606070 UZXIMSZKCWEWFB-FQEVSTJZSA-N 417.506 4.608 30 1 HJEF CC(C)(C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4C[C@H](F)C(=O)[C@@]4(C)CC[C@@H]32)C1 118917905 FWJOCDUPPRAEDZ-WJQGCKTOSA-N 404.522 4.603 30 1 HJEF C#Cc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 586878815 APDXZYBZIWHFKN-UHFFFAOYSA-N 407.882 4.665 30 1 HJEF C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586944745 VJZORVAOJDUDKJ-UHFFFAOYSA-N 423.563 4.541 30 1 HJEF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc2N1 587126840 NJRFXAWYAMGRDH-KBUNVGBDSA-N 407.293 4.892 30 1 HJEF CC(C)(C)c1nc2ccccn2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890562 MJAZWOQDUWSCNE-UHFFFAOYSA-N 414.336 4.649 30 1 HJEF CCN(CC)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894546 OFFXEKSGFKDIOY-UHFFFAOYSA-N 421.343 4.685 30 1 HJEF C=C1/C(=C/C=C2/CCCC3(CCC(OCCC(C)(C)O)CC3)C2)C[C@@H](O)C[C@@H]1O 28364760 UQSARBUPJSZNBU-FBEGEDDISA-N 404.591 4.592 30 1 HJEF Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN([C@H](C#N)C(C)C)CC5)(C4)C2)C3)cc1 28896359 KICDUKWOXUHVEO-GBSOJYTKSA-N 419.613 4.525 30 1 HJEF C=C1[C@H]2CC[C@]3(O)[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)/C(C)=C/C 238774315 CSECYHNWAWCJBQ-JLMNJTBLSA-N 416.558 4.643 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(C(F)(F)F)cc2)N1 587711046 FTUSSOPSBURDRW-DYZYQPBXSA-N 413.212 4.908 30 1 HJEF CC(C)CNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587877320 DNXRKKPYDDCNAV-UHFFFAOYSA-N 414.336 4.643 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nc2ccc(C(=O)O)cc2[nH]1 587902902 RUKAFHJQXZVGQY-UHFFFAOYSA-N 402.837 4.990 30 1 HJEF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356395434 QRSIMILNWXMWQO-ZDKLCPGLSA-N 400.559 4.903 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341 195163755 UKNLAUADKFJXMH-FGOOLWONSA-N 411.586 4.622 30 1 HJEF CC(=O)O[C@@H]1[C@H](C(C)C)[C@@H](OC(=O)c2ccccc2)C/C(C)=C/CC[C@]2(C)O[C@H]12 238739725 IXYROGHBXPXZAW-JCQYNGHUSA-N 400.515 4.704 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(CO)cn2C(=O)OC(C)(C)C 587909076 PKIXWYIIOYQXBA-UHFFFAOYSA-N 411.885 4.979 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nnc2-c2ccncc2)cc1 587919081 RMKRMMMEXJUZPM-UHFFFAOYSA-N 418.909 4.680 30 1 HJEF O=C(C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1c(F)cccc1F 15953172 SJLKQINAAXVPOC-UHFFFAOYSA-O 424.393 4.591 30 3 HJEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2)C[C@@H]1c1ccccc1 40937201 XBHXSAHQEWDVMH-UYAOXDASSA-N 414.299 4.681 30 1 HJEF Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN([C@H](C#N)C(C)C)CC5)(C4)C2)C3)cc1 195046953 KICDUKWOXUHVEO-ZLSWTTOLSA-N 419.613 4.525 30 1 HJEF N#CC1CCN(c2nc(=N)[nH]c3cc(-c4ccc(C(F)(F)F)cc4)sc23)CC1 473098031 FCPRQBABRZUAJZ-UHFFFAOYSA-N 403.433 4.530 30 1 HJEF N#Cc1ccc(Oc2ccc(NC(=O)C[C@@H](CC(=O)O)c3ccccc3)cc2)cc1 473144503 AHYGMNPSLIETGU-IBGZPJMESA-N 400.434 4.938 30 1 HJEF COc1ccc([C@]2([C@@H](F)C#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587330173 MUKWAWQZPOGEJW-WMTXJRDZSA-N 421.399 4.656 30 1 HJEF C[C@]1(c2ccc([N+](=O)[O-])c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337168 OQDSWXFGWFWJHX-FYYLOGMGSA-N 418.380 4.585 30 1 HJEF Cc1nc(S)c(C#N)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379712 ZQEZCVQBDBFDRS-REWPJTCUSA-N 420.465 4.669 30 1 HJEF N#CCOc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549640 SEDHGDKWVKGXMC-DENIHFKCSA-N 407.809 4.651 30 1 HJEF COc1cc(C#N)ccc1OCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587731717 JLKFXUMMMYLXFQ-MLGOLLRUSA-N 419.294 4.513 30 1 HJEF CCSc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587896974 OUEACLTVCGQLAN-UHFFFAOYSA-N 406.334 4.628 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1NC(=O)C(C)(C)C 587910821 URABKHACEGLFTD-UHFFFAOYSA-N 421.722 4.891 30 1 HJEF C=C(C)C(=O)c1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3 1772613430 UISRQPADYQGMOZ-UHFFFAOYSA-N 420.417 4.520 30 1 HJEF O/N=C/c1nc(CCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O 169310261 KSMHDBPIJWXMSI-WGOQTCKBSA-N 404.514 4.847 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cc(Cl)n1 587891525 JAYDGCQORPANGJ-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC[C@@H](C)CO)[C@H](C)C1=O 2356335447 ZUKZELAIKKOIBV-XAPVIXHLSA-N 408.579 4.548 30 1 HJEF C=C(C)[C@@H]1CCC(C)=CCC=C(C)[C@@H](O)CCC(COC(C)=O)=C[C@@H]1OC(C)=O 2356370969 VEMVDCAUWIBDLU-HJOGWXRNSA-N 404.547 4.818 30 1 HJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1nn(-c3ccc(F)cc3)nc12 6482835 LPNSXSQCWPKBSB-WLAGUEDKSA-N 405.517 4.952 30 1 HJEF Cc1ccc([C@H]2C/C(=N\CCCN(C)C)c3c([nH]c4ccc(Cl)cc4c3=O)C2)cc1 27085078 VCRZLGHORPPOPE-HRYLHQQJSA-N 421.972 4.961 30 1 HJEF CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O 28366730 PXPYSVWYMMGIEN-VWLOTQADSA-N 416.473 4.942 30 1 HJEF N#Cc1nc(Cl)cc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c12 587030382 CZLOUZRKGVXYSE-UHFFFAOYSA-N 404.680 4.709 30 1 HJEF Fc1c(F)c(F)c(/C=C/c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(F)c1F 587134441 LNMLZVPGIYOQDS-OWOJBTEDSA-N 414.643 4.843 30 1 HJEF CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883919 DOPRXSAFYLXUBM-UHFFFAOYSA-N 418.320 4.659 30 1 HJEF C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12c1cccc(Br)c1CCN2C 963282891 ZNIGRAJTWHCQIU-VFNWGFHPSA-N 421.379 4.575 30 1 HJEF COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H]([C@H](C)c3ccc(F)cc3)OCC4)cc12 1857567847 PZXMKCPRRHWSHY-PEBXRYMYSA-N 416.456 4.926 30 1 HJEF CC(=O)N[C@H](C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)c1ccccc1 12339890 CCQLMXRNUITKPO-JOCHJYFZSA-N 406.507 4.952 30 1 HJEF C=CCOc1c(CC=C)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587439521 BGMOZSJUCFVFIK-NTKDMRAZSA-N 406.478 4.876 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2cccc(C#N)c2)N1 587753856 KASSBFZLOVGAFL-ZSEKCTLFSA-N 410.290 4.874 30 1 HJEF COc1cc(F)c(C(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892552 AMCJYTIRXDFKMK-UHFFFAOYSA-N 408.300 4.975 30 1 HJEF Nc1cc(Cl)c(F)c(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892571 UEOZGKIXJCILSO-UHFFFAOYSA-N 420.098 4.732 30 1 HJEF CCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587897162 SQIGHJASONDAPB-UHFFFAOYSA-N 422.333 4.514 30 1 HJEF O=c1c2ccccc2oc2cc(OC[C@@H]3CO3)cc(OCCc3ccc(Cl)cc3)c12 1772576049 RFRVJXIRQOJHAM-GOSISDBHSA-N 422.864 4.999 30 1 HJEF N#Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)c(Cl)c2)cc1 1772647182 OECGTVAMRMPTOW-UHFFFAOYSA-N 400.825 4.588 30 1 HJEF N#CC[C@]1(c2ccc(Cl)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552967 DDIYXMCNXVQRIM-SIKLNZKXSA-N 409.800 4.955 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706056 OOTSIPUKPBGHJB-DGIBIBHMSA-N 406.682 4.685 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(F)(F)F)c1F 587892861 ODUFSKLHBJOEAP-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF CCN(CCC(C)(C)C)Cc1c(CCC(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143576039 IALBCMCZMSGIIM-PKNBQFBNSA-N 414.594 4.700 30 1 HJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587801379 KXNKGLAKAAUHKH-YEJXKQKISA-N 418.306 4.623 30 1 HJEF C=C(C)[C@H](O)CC[C@]1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1 1772614996 LUBARENMFIYPEK-CJAUYULYSA-N 420.461 4.753 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(C)=O)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356483711 UIKODHRRIJEZLZ-DVKRWUGUSA-N 420.546 4.683 30 1 HJEF CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@@H](C)NC)=CC[C@H]4[C@@H]3CC[C@H]2C1=O 2356596385 HLFDVQQWQVJZDT-OANLDIASSA-N 424.629 4.929 30 1 HJEF CC[C@@H](C)NC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1 82158712 VMCNFCQGTRNRMZ-OAHLLOKOSA-N 419.916 4.809 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccccc2)cc1 587884176 HGYZJKMDVDCOHU-UHFFFAOYSA-N 422.311 4.935 30 1 HJEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ncco2)C2=C(CCCC2=O)N1 1857607729 LWQMLCPPROFMKR-SFHVURJKSA-N 418.280 4.588 30 1 HJEF CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCc1ccc(O)cc1 2356866633 WGTOTSBHFNRGHY-UHFFFAOYSA-N 414.498 4.675 30 1 HJEF CCCCC#CC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101494654 XUDSJTDBLAVGPZ-XXAKOGDQSA-N 410.554 4.674 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(OC)c1 104093057 DCVDNGLYHDJIIF-JMMZKRSASA-N 411.841 4.636 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169365981 UKNLAUADKFJXMH-HHQNKLDDSA-N 411.586 4.622 30 1 HJEF C=CCOc1ccc(OCC=C)n1-c1cc(Br)cnc1Br 587938997 ACTGKNFRZYHMPB-UHFFFAOYSA-N 414.097 4.527 30 1 HJEF CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 1857633589 PJARRUNPXZXEBU-VYIAVEHRSA-N 403.265 4.883 30 1 HJEF C=CC(C)(C)c1cc2c(cc1OC(C)=O)OCC(c1ccc(OC(C)=O)cc1OC)=C2 2356407755 JRWYRWNOPVOOKS-UHFFFAOYSA-N 422.477 4.942 30 1 HJEF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 2356417534 DKEQSRPZFZWISN-IFRGZWESSA-N 424.537 4.814 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H](OC(C)=O)C(=CCOC(C)=O)CO 2356541578 LSWRAZVQZPLPLJ-QTTGFBFGSA-N 406.563 4.589 30 1 HJEF C=C(C)[C@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1OC(C)(C)C=C2 14886840 ZAUWPDSVLSOCDG-GOSISDBHSA-N 420.461 4.535 30 1 HJEF biogenic,in-vitro N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)Nc1cccc(Oc2ccccc2)c1 38447982 ULPMNILFDQBFDH-QFIPXVFZSA-N 405.498 4.644 30 1 HJEF O=C1C(Sc2ccccc2F)=C(Sc2ccccc2F)C(=O)c2ncncc21 73218991 XGCKJBCSWPCNDZ-UHFFFAOYSA-N 412.442 4.930 30 1 HJEF C=CC[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 299846921 KOPYHFHJDOWZIA-NWBDYELYSA-N 414.586 4.551 30 1 HJEF CCCCCCCC[C@@]1(CC2OCCO2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963613166 UDGGQAAILPKPAB-UUOWRZLLSA-N 405.579 4.947 30 1 HJEF CCCCCC(=O)C(I)=C(Br)Br 13450459 LCQSNYOUABJWLH-UHFFFAOYSA-N 409.887 4.530 30 1 HJEF biogenic COc1ccc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2CC(C)C)cc1 45229653 VDUPEBRCQHPJPF-UHFFFAOYSA-N 409.471 4.541 30 1 HJEF N#Cc1ccc2c(c1)C[C@@]1(c3ccsc3)Oc3c(c(=O)oc4ccc(F)cc34)[C@@H]2O1 66128672 AJRDBHFXHBFMFQ-OFNKIYASSA-N 417.417 4.773 30 1 HJEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc12 143731164 HIXAAZGULRMCOX-MFQNCIFPSA-N 400.522 4.840 30 1 HJEF CC1(C)C=Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884915 UYWHAPQEJHLAQD-UHFFFAOYSA-N 400.305 4.888 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccnc2c2ncccc12 587888203 JMQNWCUQEPCEKR-UHFFFAOYSA-N 420.299 4.800 30 1 HJEF O=c1c2ccccc2nc(-c2cccs2)n1N=Cc1cccc(Br)c1 958026593 SKAPLDNIJDNOTF-UHFFFAOYSA-N 410.296 4.770 30 1 HJEF COc1ccc(Cl)c2c1CCN[C@@]21C(=O)C2=C(OC(C)(C)CC2)c2ccccc21 963260534 XSYWTVFILQBVQB-XMMPIXPASA-N 409.913 4.621 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ccccc3c1)C(C)=CCC[C@@]1(C)O[C@@H]21 1857627651 HMCHNUCEOHLLKU-NRAAZAKSSA-N 418.489 4.751 30 1 HJEF CCCN(CCC)C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576269 RWGRYUPOMRGFBC-MRVPVSSYSA-N 413.227 4.670 30 1 HJEF biogenic CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)C[C@H](C)c1ccccc1 82065105 JQAYLENJRYDEEE-VJBMBRPKSA-N 421.541 4.530 30 1 HJEF CCCCNc1ncc(C(=O)N2C[C@H](CC)CC[C@@H]2C)c(-c2ccc(C#N)cc2)n1 82154687 LMYRSDBUUPLVKP-ZWKOTPCHSA-N 405.546 4.878 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1 587120476 KRDASSSRJRZSSQ-UHFFFAOYSA-N 406.165 4.759 30 1 HJEF C#CCOc1ccc(Br)cc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587457790 NIZWXRHCGUDXMT-HXUWFJFHSA-N 415.283 4.826 30 1 HJEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]2(C)[C@H]1[C@H](C)C=O 2356339100 GLICCCSLJVUODG-MHBWDQLQSA-N 412.570 4.757 30 1 HJEF CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(=O)c4ccccc4)cc3)c2c1C 28567989 VBVIIGBYHUDSMC-UHFFFAOYSA-N 424.460 4.666 30 1 HJEF COc1cc(-c2c(C#N)c(=O)oc3cc(Cl)ccc23)cc(Br)c1OC 34350110 LVGHRVBTOCQOFU-UHFFFAOYSA-N 420.646 4.765 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188815 DIHBUCQZXPYHIZ-NGSZXZABSA-N 400.607 4.502 30 1 HJEF Oc1ccc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)s2)c(O)c1 53295342 KMQHWHDXNZVRRL-FSJBWODESA-N 400.463 4.856 30 1 HJEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@H]3C[C@H]12 504772758 MMBRMLRSVQKWSL-ZWYILXQBSA-N 422.569 4.623 30 1 HJEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2Cc2ccccc2C#N)N1 587753009 GXTWXJHYNMPXON-PEBXRYMYSA-N 424.317 4.933 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(N3CCOCC3)n2)cc1 587920661 LGCSMFFEKDHJAZ-UHFFFAOYSA-N 410.926 4.709 30 1 HJEF CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1 2356416082 IBYXDWNHLOGYIN-QJUOZRGYSA-N 424.581 4.781 30 1 HJEF CC1(C)C(=O)[C@H]2O[C@@H]2[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12 2356442124 OWQKEXRIKMHBLZ-UTQYEORNSA-N 410.554 4.879 30 1 HJEF C=C1CC=C[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@H](OC(C)=O)[C@@H]12 2356573676 WNLWGGVNWFODGH-GOUWZUTHSA-N 416.514 4.566 30 1 HJEF C[C@H](NS(=O)(=O)C(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28704896 YHSVWWIRWSQOCO-MGPUTAFESA-N 404.963 4.644 30 1 HJEF COC1(c2csc(Sc3ccc4c(c3)CC/C4=N\OCC#N)c2)CCOCC1 28760497 FHRSDIFLMXYQGW-FCDQGJHFSA-N 414.552 4.742 30 1 HJEF Cc1ccc(/C(=N/NC(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 40424679 KQRXZKZSIDZXHU-QFEZKATASA-N 405.367 4.618 30 1 HJEF COc1cc(OC)c(OC)cc1/C=C/C=C/C(=O)c1ccc(Br)cc1 64559032 BJLCTCKHDQSOIB-YDFGWWAZSA-N 403.272 4.927 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12 255280344 XFUBUZVUVBUANS-MDKIMBALSA-N 410.554 4.879 30 1 HJEF COC(=O)c1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)n1 587627997 NRPDRFDGLBPYSP-UHFFFAOYSA-N 413.277 4.926 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706671 RRXYWDGBWVVTKR-DGIBIBHMSA-N 406.682 4.685 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2c(Cl)nccc12 587898078 BUGWNFXIKIGNFC-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3ccccc3s1)=CCC[C@@]1(C)O[C@H]21 1857745906 HSWNNUPUZBWTIY-CTLLREPQSA-N 424.518 4.814 30 1 HJEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(F)cc4)nn3)c2)ccc1O 71341128 LZAKKHUWLBVEHI-VZUCSPMQSA-N 415.424 4.684 30 1 HJEF CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590032 MHJOYNGEDDXLLU-RTWAWAEBSA-O 416.623 4.879 30 1 HJEF endogenous,in-man CNC[C@H](C)CC1(CCCC(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)CCCC1 85630786 HJTICFWXHWSGLV-LHUXKHBRSA-N 415.574 4.919 30 1 HJEF biogenic,in-vitro N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1 98208256 CXFJNJZPBYIKCK-SANMLTNESA-N 419.569 4.512 30 1 HJEF in-vitro CCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 101349687 SPVXTFRUOJEREQ-FPOVZHCZSA-N 414.583 4.923 30 1 HJEF CCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC1CCCCC1 143040608 BDFXKTKHYNSCGK-VAWYXSNFSA-N 412.578 4.553 30 1 HJEF CS[C@H]1CC(=O)C=C2[C@@H]3C[C@@H]3[C@H]3[C@@H]4[C@@H]5C[C@@H]5[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 169356101 CGPKOYUBRIADCE-MXFZJCHZSA-N 412.595 4.647 30 1 HJEF CC(=O)[C@@H]1[C@@H](O)C[C@@H]2[C@](C)(C(=O)C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]23C)[C@H]1C=O 238761692 ULEBNGZBACBWFB-FPOKLCDASA-N 416.602 4.616 30 1 HJEF O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO 299838671 VVVSFXLZPNQUGT-UHFFFAOYSA-N 424.526 4.657 30 1 HJEF N#Cc1cccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587166072 RZDYGGWJSZGSJJ-UHFFFAOYSA-N 408.440 4.911 30 1 HJEF C=CCOc1ccc(Br)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587418446 QMNDOOCKCIOUTB-QRWLVFNGSA-N 401.256 4.511 30 1 HJEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(CC#N)cc21 587467069 CALUXOGHXYNTTA-HHHXNRCGSA-N 423.468 4.864 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(CCC=O)c2F)N1 587728079 QWMYFWBUCGXAKT-YUNKPMOVSA-N 408.286 4.657 30 1 HJEF COc1ccc([C@@]2(CCC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587729379 CLAVRZHVTKXPNZ-RNODOKPDSA-N 403.295 4.678 30 1 HJEF CC(C)n1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896786 YPIBFOQPZLAAOE-UHFFFAOYSA-N 418.299 4.774 30 1 HJEF Cc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C 3834073 OTHOZFHNKHDIEE-HPNDGRJYSA-N 408.542 4.770 30 1 HJEF C=C(C)CN(CC)c1nc(NCc2ccc(F)cc2)nc(Oc2ccc(OC)cc2)n1 82065872 BUNSHXBFAVDFBX-UHFFFAOYSA-N 423.492 4.826 30 1 HJEF COC(=O)/C(O)=C/C(=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 101587995 TULJMLURBDOQKK-JLPGSUDCSA-N 401.462 4.691 30 1 HJEF C[C@@H](Nc1ncnc(N)c1C#N)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1 202244613 QWFVYNRPRHSZRP-LLVKDONJSA-N 419.851 4.506 30 1 HJEF CO[C@@H]1CC[C@H]2[C@H](O1)[C@@H]1C=C(/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 299811314 IWSYWYWEJDKUCG-JZXOIGAHSA-N 412.570 4.996 30 1 HJEF N#Cc1cc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2cc1C#N 587138502 LGVJPPJJUGIABS-UHFFFAOYSA-N 400.344 4.617 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c(F)c1 587891504 IGCWMVRNSPHRKD-UHFFFAOYSA-N 420.189 4.742 30 1 HJEF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)cc1 1772598522 LPYKGPXNAZOORZ-UHFFFAOYSA-N 406.511 4.795 30 1 HJEF CC(=CC=CC=CC=CC=C[C@]1(C)C=C(CO)C(=O)[C@@H]1C)[C@@H]1O[C@H](C)[C@@](C)(O)C=C1C 2356421090 YPELKNYMLKTHOB-CFCLRGSOSA-N 424.581 4.786 30 1 HJEF COC1=C(OC)[C@H](O)[C@@H](CC=C(C)CCC=C(C)CCCC(C)(C)O)[C@@H](C)C1=O 2356551908 WUMLOGXKIKNTPT-SVFBPWRDSA-N 408.579 4.691 30 1 HJEF N#Cc1ccc(C2(C(=O)OCCN3CCC(c4ccccc4)CC3)CCCC2)cc1 13737400 AHWBLSPJMVDEJF-UHFFFAOYSA-N 402.538 4.793 30 1 HJEF CCCCCCCCC(=O)C[C@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O 42850798 FVKQQBYLKYVOGQ-VWLOTQADSA-N 404.510 4.645 30 1 HJEF biogenic Cc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)nc(N2CCCCC2)n1 963209882 YTIGEHWAXJDZOX-IZZNHLLZSA-N 423.564 4.988 30 1 HJEF C=C(C)[C@@H](O)C[C@@H]1C(C)=CC[C@@H](c2ccccc2)[C@@H]1C(=O)c1c(O)cc(OC)cc1O 1772628433 IXBUKKBIOONKBZ-XARGGIHNSA-N 422.521 4.982 30 1 HJEF C=C1[C@H](C)C[C@H](OC(=O)C=Cc2ccccc2)[C@]2(C)[C@@H]1CC=C1[C@H](OC)O[C@H](OC)[C@@H]12 2356337506 ZMBQTUOUZGMUDO-SXMIXREPSA-N 424.537 4.752 30 1 HJEF C=C(c1c(C(C)C)nn(-c2ccccc2)c1-c1ccc(F)cc1)[C@H]1C[C@H](O)CC(=O)O1 27210967 YQXVZSSJYRTNCJ-LEWJYISDSA-N 420.484 4.882 30 1 HJEF C=C[C@@H]1CC[C@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)C1 27467716 JDWIENFWBZQYBL-NGXZDTIWSA-N 421.562 4.746 30 1 HJEF Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 84668897 COTDDZNAGCQCKT-UQQQWYQISA-N 412.881 4.711 30 1 HJEF C=CCN(C)c1nc(NC[C@@H]2CC[C@@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 104929763 LLLHDPJEILEHSY-QKLQHJQFSA-N 423.561 4.779 30 1 HJEF CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1 143750920 PQCNMEKFPHIIHE-QESWSWRDSA-N 416.901 4.703 30 1 HJEF CCCO/N=C(\c1ccccc1)c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1 299857261 FCICCMFKBFJZJT-LIZHXUNESA-N 403.478 4.940 30 1 HJEF N#Cc1c(N)sc2c1CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587371996 GXODPWVZFLLRMU-XXBNENTESA-N 420.465 4.637 30 1 HJEF C#CCOc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br 587375717 FQCQHZSOTRILAP-QGZVFWFLSA-N 420.690 4.712 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C(C)=CC)CC[C@H]2[C@H](OC(=O)C=C(C)C)C1=O 2356738461 PRPHOIJGTAGZKE-VBCOCIBGSA-N 416.558 4.960 30 1 HJEF CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccccc1Cl 103202049 NZXNZNLKRCUGGY-PXLXIMEGSA-N 404.282 4.794 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N\C)CC[C@]4(C)[C@@H]3CC[C@]12C 253699054 HPXVQAMDANSTIH-VLDVDXNPSA-N 401.639 4.836 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccc(C#N)cc2)N1 587756158 RDHJOJVLPLVAGB-ASSNKEHSSA-N 410.290 4.874 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(C)c1F 587917304 FSWKINABQWTNNE-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@H]1C[C@@H]1Cc2cc3c(cc2C1=O)OCO3 1772611989 HGNCFUVNDTUKIL-GHTZIAJQSA-N 415.489 4.587 30 1 HJEF CC[C@@H](C)NC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(C#N)cc1 82158787 MMRMBJACDAEKHD-GOSISDBHSA-N 413.525 4.507 30 1 HJEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1 113411489 ZJBXXVMCIQLEGD-RTWAWAEBSA-N 424.544 4.645 30 1 HJEF N#CC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339190 FJVRAFOZLKKZDG-GGAORHGYSA-N 418.380 4.608 30 1 HJEF COc1ccc([C@]2(CCC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587734614 RVHIIELFLKLAEO-XCLFUZPHSA-N 403.295 4.678 30 1 HJEF CCOc1cc(OCC)c(/C=C\C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587899855 FIQJZXXLKLUADG-FLIBITNWSA-N 400.858 4.644 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C)cc1I 587917260 DOMVSKRKDSIDHH-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 1857615051 MOQLTTAVGJRLRH-AIAZYAPSSA-N 415.445 4.679 30 1 HJEF N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1 14977886 LDNVKJRESPSQKU-UHFFFAOYSA-N 409.280 4.665 30 1 HJEF CCCCNc1ncc(C(=O)N2C[C@@H](CC)CC[C@H]2C)c(-c2ccc(C#N)cc2)n1 82154699 LMYRSDBUUPLVKP-MSOLQXFVSA-N 405.546 4.878 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N1CCCCC1 587879335 OIRXUGGBUQQIAE-UHFFFAOYSA-N 401.337 4.694 30 1 HJEF O=Cc1ccc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1 587882302 TZSAZKTZFMLHAT-UHFFFAOYSA-N 412.272 4.776 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cs1 587897819 WUGXQQJATNIYBO-UHFFFAOYSA-N 403.128 4.528 30 1 HJEF O=C[C@@H](c1nc2ccccc2s1)[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961618250 ZIFCPLTXUPOXKX-CRAIPNDOSA-N 413.340 4.761 30 1 HJEF COc1cc2cc(/C(=N/O)c3ccc4c(c3OC)C=CC(C)(C)O4)oc2cc1OC 1772619139 DPVMUZXIRORIHI-DARPEHSRSA-N 409.438 4.869 30 1 HJEF CCc1oc([C@H](C)[C@H](O)[C@H](C)C2=C(C)C(=O)[C@H](C)[C@H]([C@@H](C)CC)O2)c(C)c(=O)c1C 2356828030 IROKAOGBCSMTHR-WOMPZILSSA-N 418.574 4.844 30 1 HJEF C=CCOC/C=C/C#CCN(Cc1ccc(OC)cc1OC)C(=O)Nc1ccccc1 203471170 GLFYUEAHKUQGCE-IZZDOVSWSA-N 420.509 4.500 30 3 HJEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N 14971219 OANFHMRTEKMMQQ-PMACEKPBSA-N 403.448 4.601 30 1 HJEF CSc1ccccc1Oc1ncccc1/C(=N/O)N1CCN(c2ccccc2)CC1 72183268 YYBJDBVPHDOXPK-LVWGJNHUSA-N 420.538 4.554 30 1 HJEF C=CCc1cc(/C=C2\SC(=O)N(CC=C)C2=O)c(OC)cc1O[C@@H]1CCCCO1 299840523 XUOWXAWIWWEWLV-QRRJMBGHSA-N 415.511 4.551 30 1 HJEF N#Cc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542122 XASGQOHUNODQIT-RXVVDRJESA-N 422.234 4.729 30 1 HJEF O=Cc1ccc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892353 GGPBCWXGIJQLTP-UHFFFAOYSA-N 414.210 4.535 30 1 HJEF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCc1cc(B3OC(C)(C)C(C)(C)O3)ccc12 963238254 ZVGKONPHTWBZQV-XHCCPWGMSA-N 417.402 4.832 30 1 HJEF CCCCCOc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880643 VYJAAWIKAGODRV-UHFFFAOYSA-N 405.325 4.668 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1 587919399 NMMUVPSTIJAXOQ-UHFFFAOYSA-N 421.905 4.940 30 1 HJEF CCOC(=O)[C@]1(CCCCCCC#N)c2ccsc2CCN1Cc1cccn1C 962396092 FFEYRHAXSYBAIG-QHCPKHFHSA-N 413.587 4.767 30 1 HJEF COc1ccc(/C=C/C(=O)c2sc(NC(=O)c3ccccc3)nc2C)cc1OC 1857567991 SWTMLINLHOHDOG-PKNBQFBNSA-N 408.479 4.617 30 1 HJEF Cc1cc(NC(=O)c2ccco2)c2cc(NC(=O)Nc3cccc(C#N)c3)ccc2n1 40393881 ARHPTOXECBFZAD-UHFFFAOYSA-N 411.421 4.904 30 1 HJEF N#Cc1c(N)nc(SCC(=O)c2cccc(Cl)c2)c(C#N)c1-c1ccsc1 53295926 VZASEQJBLVTSNX-UHFFFAOYSA-N 410.911 4.764 30 1 HJEF CN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(C(=O)O)c1 96910658 JWMWRSDWLBLKGK-JKEKRAIHSA-N 406.385 4.637 30 1 HJEF C=C(C)C(=O)OCCOc1ccc(O)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587946846 ZDLROPDOEVKURA-LJQANCHMSA-N 413.445 4.646 30 1 HJEF N#CCC[C@]1(c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962949275 FCZLTWGEMSZTLD-JOCHJYFZSA-N 400.444 4.904 30 1 HJEF C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 12072853 SMLZILZYHLJNTR-HXUWFJFHSA-N 414.977 4.635 30 3 HJEF CN1C(=O)c2ccccc2[C@H](/C(O)=N/c2cccnc2)[C@H]1c1cn(C)c2ccccc12 4793823 YPYCVCRUXNGWPC-XZOQPEGZSA-N 410.477 4.772 30 1 HJEF C=CC(C)(C)C1=C(OC)C=C(O)[C@H]2C(=O)c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]12 40896224 WIZSEOVKPIAUIS-CVDCTZTESA-N 412.482 4.735 30 1 HJEF in-vivo C=CCc1cccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12 587006112 HSZWIKHJIPZBBU-UHFFFAOYSA-N 420.310 4.931 30 1 HJEF CCCC(=O)S[C@@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40938513 LHZRAHUIYXBKOY-SFHVURJKSA-N 402.512 4.794 30 1 HJEF CC(C)CC[C@@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100929043 NKCUCWKVCBHCJC-KIXQUNANSA-N 402.575 4.708 30 1 HJEF CC(=O)O[C@H]1C(C)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)O[C@H]12 535386094 UDCFQVYVEMPFKM-ZLQAUTSPSA-N 404.547 4.589 30 1 HJEF in-vitro C=CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587599777 ZXADARMCEBIOBH-XUZZJYLKSA-N 404.418 4.669 30 1 HJEF COc1cc(O)c(C(=O)/C=C/c2cccc(OC)c2OC)c(OC)c1CC=C(C)C 1857634953 BCZLNJFXZCTLEQ-ACCUITESSA-N 412.482 4.831 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H](O)C(=CCOC(C)=O)COC(C)=O 2356521743 KNUQLEMGQJTBTH-PDDXABJKSA-N 406.563 4.589 30 1 HJEF C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)CC(c2ccccc2)c2ccccc2)cc1 61897586 UYOCNVJVFDQSNJ-MUUNZHRXSA-N 422.528 4.820 30 3 HJEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1 103543846 BDZGAPQSLSJPDH-ZEZKVYLTSA-N 413.514 4.719 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@@H]2CCC[C@@]32CO2)[C@@H](OC(C)=O)O1 169323197 PUYSRPOTFNSFGW-HYBQPRARSA-N 420.546 4.513 30 1 HJEF [N-]=[N+]=Nc1ccc(-c2csc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1 215608368 LOKQAHKSUCPHEQ-HYARGMPZSA-N 423.414 4.755 30 1 HJEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2c1 587004493 XEENOMLUXMTJFC-AWEZNQCLSA-N 414.694 4.574 30 1 HJEF C=CCOc1c(Br)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587375541 DJWUHJUAJLUQNL-KRWDZBQOSA-N 418.287 4.620 30 1 HJEF CCOC(=O)c1nc2ccc(C(F)(F)F)cn2c1C#Cc1cc(Cl)ccc1OC 587915468 VSBAUVNZLDVZKS-UHFFFAOYSA-N 422.790 4.592 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nc3ccccc3c2=O)cc1 587919079 RLOHDTPKMIJTDQ-UHFFFAOYSA-N 418.905 4.736 30 1 HJEF COc1cccc(OC)c1/C=C/C(=O)C(C)(C)C(=O)/C=C/c1c(OC)cccc1OC 1772623850 AZHFKRZBDHPNTR-WXUKJITCSA-N 424.493 4.612 30 1 HJEF CCCCCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)NCCCCCCN 59824971 RVNZEJNWTUDQSC-JOCHJYFZSA-N 409.659 4.924 30 1 HJEF COc1ccc(-c2nnc(N/N=C/c3ccccc3)nc2-c2ccc(OC)cc2)cc1 95855229 WTFKEWNCEPGJSA-PCLIKHOPSA-N 411.465 4.669 30 1 HJEF COCOc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(O)c1CC=C(C)C 218753306 OTJOOSWRVUNKCN-ZRDIBKRKSA-N 400.446 4.927 30 1 HJEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587538883 GZUDYTJUPQIHTR-RXVVDRJESA-N 422.234 4.729 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(Br)c2)N1 587678652 KYONOLHNJSVNIB-QGHHPUGFSA-N 424.111 4.652 30 1 HJEF Cc1cccc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880258 UUCAEHDPTMNXCO-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccccc2F)CC1)c1ccccc1 22927251 XIMAMELBNGODPH-SANMLTNESA-N 423.576 4.720 30 1 HJEF CO[C@]1(c2cnc(Sc3ccc(/C(C)=N/OCC#N)cc3)s2)CCO[C@@H](C)C1 28760815 BANQHUYYVLYWBS-MLLBMZPXSA-N 417.556 4.599 30 1 HJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(COC(=O)CCC(=O)OC)CCC[C@]12C 45389355 YBZFNTOZFZILEJ-KJNIBPJZSA-N 420.590 4.979 30 1 HJEF CCCCC[C@H](O)C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O 58569350 MUKSIHVTSTWJND-HJOGWXRNSA-N 404.591 4.759 30 1 HJEF biogenic CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 98082707 KLTBDQSKQGDYLL-WQRHYEAKSA-N 412.243 4.772 30 1 HJEF C=CCOc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587398217 CSFJBOQFCOVDGK-VWLOTQADSA-N 401.462 4.757 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1OC(F)(F)F 587891489 HLWLVFZBUHQPDO-UHFFFAOYSA-N 416.226 4.797 30 1 HJEF CCN(CC)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893911 JOUIPZXRIWSWBB-UHFFFAOYSA-N 421.343 4.685 30 1 HJEF COc1cc2c(cc1OC)[C@@](C)(C(F)(F)C(F)(F)C(F)(F)F)N(C)[C@H](C)C2 962622284 JXNQROZLRFGEQN-OTYXRUKQSA-N 403.338 4.628 30 1 HJEF CC(C)=CCC1=C(OCc2cn(Cc3ccccc3)nn2)C(=O)c2ccccc2C1=O 1857771840 GXWRVUOJKURWEN-UHFFFAOYSA-N 413.477 4.533 30 1 HJEF CCCC(C)=CC=C(C)C(=O)c1c(O)cc([C@@H](C)CCC=CNC(=O)OC)oc1=O 2356376549 UQFNCSLGZUJVQP-INIZCTEOSA-N 417.502 4.974 30 1 HJEF N#C/N=C(/Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1)NC1CCCC1 3932062 JLQUGIOTHHQRSB-WSDLNYQXSA-N 417.513 4.549 30 1 HJEF Cc1cc(Cl)ccc1/C(=N\OCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C 13799995 RSMKQNRYFCHZAT-IHIJCHFRSA-N 420.962 4.584 30 1 HJEF CO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702549 HNEGWPKTEZTPSB-QZLJHNFXSA-N 422.481 4.537 30 1 HJEF C=C1/C(=C\C=C\[C@@H]2CCC[C@@H]([C@@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29247662 MKSMPEOACDRCMI-BHJZAUSUSA-N 400.603 4.784 30 1 HJEF CCCCCCCCCCNC1=NC(C)(C)NC(NCCc2ccc(OC)cc2)=N1 44430923 YTIAPSLQOGFSJU-UHFFFAOYSA-N 415.626 4.609 30 1 HJEF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)c1C 586946614 BDVQRYNXVSSDLH-UHFFFAOYSA-N 402.479 4.519 30 1 HJEF CC(C)COCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882242 QOESLFBABKOOBS-UHFFFAOYSA-N 404.337 4.876 30 1 HJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893004 QVFMHVSNSLVALQ-UHFFFAOYSA-N 416.226 4.731 30 1 HJEF CC(C)OC(=O)Nc1ccc2c(c1)[C@@H](NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2 1772590920 YDRPHQYWZAUDOG-IBGZPJMESA-N 422.485 4.939 30 1 HJEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12 1857589886 HYUVCJOVTHAHSQ-IERDGZPVSA-N 424.909 4.715 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)O[C@@H](CO)COC(C)=O 2356611815 LFXKMQSYTSCJPN-JILANQSISA-N 420.590 4.979 30 1 HJEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCCN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 5845565 AUXBBCOSJKYVAN-IVVSTZFJSA-N 416.606 4.815 30 1 HJEF Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1 40409323 OZBCBUFVJIQFDB-DEOSSOPVSA-N 410.473 4.914 30 1 HJEF CC(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C#N)cc1 43119897 GSQYHLXNIMELFG-QHCPKHFHSA-N 423.476 4.972 30 1 HJEF N#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cc1 45284342 BFBFICFCZIEHLW-UHFFFAOYSA-N 403.555 4.685 30 1 HJEF COc1ccc(CSc2nc([C@@H](C#N)c3cccc(Cl)c3)c(C)c(=O)[nH]2)cc1 103299819 YOSJUSJXIKUFTC-SFHVURJKSA-N 411.914 4.688 30 1 HJEF COc1cc(C#N)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334515 IGXUYAFXRRCENW-VWNXMTODSA-N 403.409 4.686 30 1 HJEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1NCc1ccccc1 587909193 LIPBNJJHAJZNIE-UHFFFAOYSA-N 420.896 4.932 30 1 HJEF C#Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C#C)c2)c1 1857559020 WSBKMBVHKOZASO-UHFFFAOYSA-N 405.417 4.988 30 1 HJEF COc1ccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)cc1 1857613063 LIMJXKBHBADKEA-AFUMVMLFSA-N 419.448 4.580 30 1 HJEF CNC[C@H](C=CC(=O)O)CCC[C@@H](CCCCC[C@H](C)C=O)Cc1ccc(O)cc1 2356709260 VGRLFKWYENOWKK-XJUOHMSHSA-N 417.590 4.983 30 1 HJEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@]12C 26386102 SLDFOQSQCMALNO-DXEOVTOCSA-N 403.611 4.596 30 1 HJEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CC(C)(C)C)[C@]13C(=O)O 27560049 ZLWXXNXRVLPVAB-WJMVNBBMSA-N 410.554 4.530 30 1 HJEF C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 45314647 UQCWMJIFSIFZQT-QIMHHNHGSA-N 418.512 4.979 30 1 HJEF Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1Cl 587087405 PUQKBEUHSCUPAA-UHFFFAOYSA-N 410.648 4.607 30 1 HJEF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc2N1 587126850 NLZGCNPBCILETI-FUXBKTLASA-N 414.313 4.624 30 1 HJEF N#Cc1nc(Cl)cc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12 587138555 MROBQJBNVZALNS-UHFFFAOYSA-N 410.767 4.793 30 1 HJEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CC=C 587795081 QKMZIILOCMYYHB-RCDICMHDSA-N 414.318 4.952 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccccc1NS(=O)(=O)c1ccc(C)cc1 587919590 QRTQQUHHFIWUCE-UHFFFAOYSA-N 411.910 4.858 30 1 HJEF C=C(C)[C@]1(CCC(C)=CCCC2=CC[C@H](C3=CC(=O)O[C@@H]3O)O[C@@H]2O)CCC[C@@H]1C 2356708928 IFOBOXQQSZZOFG-XUVLPKQNSA-N 416.558 4.711 30 1 HJEF CO[C@]12CCCCCCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C 26944074 VEMUKSACYPYSKJ-IPKQIVQRSA-N 416.606 4.773 30 1 HJEF CCc1ccc(C(=O)CSC2=NC(C)=C(C(C)=O)[C@@H](c3ccco3)[C@H]2C#N)cc1 36261449 AFBHIYJIOBYRQI-XMSQKQJNSA-N 406.507 4.957 30 1 HJEF CO/N=C(/COc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccc(OC)cc1 40898868 FKLDEUPQDDYBPY-QLYXXIJNSA-N 415.445 4.898 30 1 HJEF COc1ccc(/C(COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)=N/O)cc1 101541887 JIDXWDQCTGUPSK-NJNXFGOHSA-N 401.418 4.726 30 1 HJEF in-vivo CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C 103298310 HVJGVPUJTPBPAM-SFTDATJTSA-N 417.656 4.596 30 1 HJEF Cc1ccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)cc1 299827824 PPYVCMPMKPPEGY-KEBDBYFISA-N 409.496 4.645 30 1 HJEF C=CCN(C)C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1 13519656 XBISDXXCZPAFHE-SNAWJCMRSA-N 400.316 4.733 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26400471 DIHBUCQZXPYHIZ-KRZPNNLXSA-N 400.607 4.502 30 1 HJEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(Cc4ccco4)C[C@@H]4CCCO4)[C@H]3C[C@H]12 82051161 JYMHKTKNMKGODF-QULIQSTESA-N 413.558 4.575 30 1 HJEF CCOc1ccc(C(=O)/C(C)=C(/C)C(=O)c2ccc(OCC)c(OC)c2)cc1OC 135954727 MYIIDDDFXZDLKF-NXVVXOECSA-N 412.482 4.903 30 1 HJEF CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C1=Nc2ccccc2SC1 169701106 CTLWSEQXMRFGBI-KOEQRZSOSA-N 407.417 4.915 30 1 HJEF COc1cccc2cc3c(nc12)[C@]1(C=C(B2OC(C)(C)C(C)(C)O2)C[C@@H](C)C1)NCC3 963056924 NRKLUMBHIXCSSS-CPJLOUKISA-N 420.362 4.572 30 1 HJEF CC(C)(C)OC(=O)N1CC[C@]2(c3c(F)cccc3C[C@H]3CCCN32)[C@H](CCC#N)C1 963109140 YTMSWGFFUOVLOK-KHCICDEESA-N 413.537 4.602 30 1 HJEF O=C(O)C1=CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1 1857541717 DJMFBUKBVLSLJJ-ZMOGYAJESA-N 419.308 4.728 30 1 HJEF CC(C)=CCCc1cc(C=CC(=O)c2cc3c(cc2O)O[C@H](C(C)(C)O)C3)ccc1O 2356505997 WPBPIIAWPDVRDS-VWLOTQADSA-N 422.521 4.967 30 1 HJEF C=CCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21 13586263 KTEZZEXASTZNJG-UHFFFAOYSA-N 404.510 4.784 30 1 HJEF C=C1/C(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C[C@@H](O)C[C@@H]1O 100889722 BUDPDEVHCQIFNU-UNVJKIGWSA-N 412.614 4.928 30 1 HJEF CCCCCCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1 142655326 KSRAXZWBVIDYKZ-UHFFFAOYSA-N 418.486 4.623 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@H]1OC(=O)/C(C)=C\C 238736390 LLFIZPJJHZLODM-FDUIKSHNSA-N 414.542 4.880 30 1 HJEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCCCN4CCCCC4)ccc3c2)cc1 584630200 SBDUDRDGZVRQBY-UHFFFAOYSA-N 414.509 4.505 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Br)cn1 587910866 WJNQAZTZDPWDHR-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF COc1cc2c(cc1OC)[C@H](c1cnc3c(c1)c(C#N)cn3C(C)(C)C)N(C)[C@H](C)C2 962622312 BPIVZEOAOCQIEV-CMJOXMDJSA-N 418.541 4.646 30 1 HJEF CC(/C=C(\O)c1ccccc1)=N\N=C1\c2ccccc2-n2c1nc1ccccc1c2=O 1772634403 ZDVAJOLVAPUIBX-MUFKTQSOSA-N 406.445 4.512 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)c(O)cc1O 2356532195 HJJNGNVCQLTMCE-QHCPKHFHSA-N 408.494 4.688 30 1 HJEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C(C)[C@H]([C@@H]4CO4)[C@H]3CC[C@H]2C1(C)C 2356671787 LNHPOUHIIYNHNE-LEVSSZLOSA-N 400.559 4.877 30 1 HJEF COc1cc2c(cc1OC)[C@](C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)C=C2 5884582 AVORRGDTNSSFRZ-AREMUKBSSA-N 410.473 4.792 30 1 HJEF CCOP(=O)(OCC)C(C[C@@H](C#N)c1ccccn1)P(=O)(OCC)OCC 27443399 CJQNJVCKTNXRFJ-HNNXBMFYSA-N 418.367 4.937 30 1 HJEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccccc1Cl 28871149 RPAHFAZVOJJTBR-CMDGGOBGSA-N 415.917 4.768 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C(OC(C)=O)=C(\CCO)COC(C)=O 29400176 MSKHTCCALCTAJR-AWUDRSFFSA-N 406.563 4.938 30 1 HJEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Br)cc2)[C@H]1n1ccnc1 66112713 ZOOYERPHSQEHBD-VKJLSQKXSA-N 412.287 4.589 30 1 HJEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccccc1F 95896085 HPGIGDRIUQVHGA-VJBWXMMDSA-N 405.473 4.667 30 1 HJEF CCOC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c([C@H](C)CC)c2)cc1 96924068 SXCXKBJSKSFRRE-LECJYJLPSA-N 424.493 4.945 30 1 HJEF COc1ccc(-c2cc(-c3cc(C(C)C)c(O)cc3C)[nH]c(=O)c2C#N)c(OC)c1 103285355 KFIVMLTZVKPTDS-UHFFFAOYSA-N 404.466 4.735 30 1 HJEF C=CCc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(OC)cc1O[C@@H]1CCCCO1 299834816 CKWTZFWPJKQPMI-NURJGKTBSA-N 417.527 4.774 30 1 HJEF O/N=C1\c2ccccc2-c2c1c(NCCN1CCCCC1)nc1ccc(Cl)cc21 299839366 YCSYNIBLWBNIIT-HPNDGRJYSA-N 406.917 4.993 30 1 HJEF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccccc1C#N 587385611 DSKFNOZKBMEOFN-HSZRJFAPSA-N 414.461 4.743 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(N)c(Cl)cc(Br)c1OC 587900193 MMVCUKZMYPFBPI-UHFFFAOYSA-N 401.087 4.755 30 1 HJEF CC(C)(C)OC(=O)N1CC[C@]2(c3c(F)cccc3C[C@H]3CCCN32)[C@@H](CCC#N)C1 963109144 YTMSWGFFUOVLOK-XLNZFTOWSA-N 413.537 4.602 30 1 HJEF C[C@@]1(CN2Cc3ccccc3C2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189107 CAJOWEJIBLIOKI-XNMGPUDCSA-N 407.517 4.681 30 1 HJEF COc1ccc(Nc2c(C#N)c3n(c4ccccc24)c2ccccc2[n+]3C)cc1OC 1653908 GUNVYRPYQJVVGS-UHFFFAOYSA-O 409.469 4.703 30 1 HJEF COc1ccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c(OC)c1OC 40836278 SZHUZVGPXGBUGA-UHFFFAOYSA-N 400.430 4.571 30 1 HJEF CCCC[C@@H](CC)[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82064997 UEGKKXADBIPSAT-QHAWAJNXSA-N 401.551 4.552 30 1 HJEF O=C(O)/C(O)=C/C(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 100500546 KPSUATBRKZSLGB-UCQKPKSFSA-N 404.418 4.554 30 1 HJEF C=CCN(C)c1nc(NC[C@@H]2CC[C@H]3C[C@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 299879916 LLLHDPJEILEHSY-ABSDTBQOSA-N 423.561 4.779 30 1 HJEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C(F)(F)C(F)(F)C(F)(F)F 587549754 RJYSRKJZMVCOEM-FZMZJTMJSA-N 410.241 4.555 30 1 HJEF COc1ccc(Cl)cc1C#CCc1cc(OC)c(OCC(F)F)cc1[N+](=O)[O-] 587914381 CWSGUUSLFAXNLZ-UHFFFAOYSA-N 411.788 4.504 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)c(F)cc1C 587917991 YBZBSWKTPJWFOQ-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF CC(C)c1nn(C)c2c1[C@@](CCC#N)(c1c(F)cc(C(F)(F)F)cc1F)NCC2 962922005 VGGGOAOZZVHJNL-LJQANCHMSA-N 412.406 4.534 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC[C@H](O)COC(C)=O 2356642688 QWYBYSLTNPKMKS-NMOFPLQQSA-N 420.590 4.979 30 1 HJEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C#N)cc5c4)CC3)c2c1 13582488 GMSXHDFLWANNPI-UHFFFAOYSA-N 423.520 4.802 30 1 HJEF Brc1cccc2c1CC[C@@H](Cn1ccnc1)/C2=N/OCc1ccccc1 40915632 VKBZQHADNHLLNX-JOGXUEJDSA-N 410.315 4.829 30 1 HJEF CC(C)(O)/C=C/C[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1 59772773 SGHBNSQYQUYLSA-SADVSZDMSA-N 422.477 4.581 30 1 HJEF CC(C)CN(CC(C)C)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(C#N)cc1 82158929 VUAQCQWKOKBYQT-UHFFFAOYSA-N 405.546 4.591 30 1 HJEF N#Cc1cccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 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414.634 4.891 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1 103544279 PRTRZFMXMKGCMQ-QVJTWOOLSA-N 418.493 4.855 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)c(C#N)c2)N1 587681382 WYTFFGCUGLKZNV-VVVCHXIZSA-N 424.111 4.846 30 1 HJEF CCOC(=O)c1sc(-c2ccccn2)nc1CC#Cc1cc(Cl)ccc1OC 587921151 VLKKSXVHTHXALB-UHFFFAOYSA-N 412.898 4.638 30 1 HJEF O=C(Cc1ccc(NC(=O)CCCCc2ccc(-c3ccccc3)cc2)cc1)NO 1772609355 HBHAESDGOWRREB-UHFFFAOYSA-N 402.494 4.753 30 1 HJEF COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)c1 103301027 WDKQVGOPKHWSBC-QDEBQFNMSA-N 411.457 4.878 30 1 HJEF Cc1nc2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587895098 CFGJNHSTHHJXOH-UHFFFAOYSA-N 407.297 4.761 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1 587904521 OODHOTYWGGYUOE-UHFFFAOYSA-N 405.837 4.699 30 1 HJEF CC(=O)O[C@@H]1CC(C)=CC(=O)C[C@H](C)C=C[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@@H]12 2356573474 OILXFXJGVWFWDN-REEALYHSSA-N 404.547 4.794 30 1 HJEF 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HJEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356658039 CYHUVDXNYPUGML-DEOSSOPVSA-N 408.494 4.906 30 1 HJEF C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)[C@H](CO)NC(=O)[C@H](C(C)C)N2C 2356668281 KZDAYSYIMSOKJK-OCDQVXHZSA-N 423.601 4.982 30 1 HJEF N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cc(Cl)cc3Cl)n2)cc1 5933181 SEBKQPCTEGRNCB-UHFFFAOYSA-N 405.676 4.620 30 1 HJEF Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(\CC(C)C)C(=O)O)c12 40640352 ULPPSXBEKWXSRR-NLRVBDNBSA-O 404.490 4.824 30 1 HJEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 73223841 IBYXDWNHLOGYIN-OSVRZWSTSA-N 424.581 4.781 30 1 HJEF in-vitro C/C(=N\OCc1ccc(-c2ccc(F)cc2)cc1)c1ccc(CNCCC(=O)O)cc1 95591424 NQSBLPSEBZEEPP-MTDXEUNCSA-N 420.484 4.998 30 1 HJEF CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(NCCc2c[nH]c3ccccc23)C1=O 102998932 QIYYOUWJWZOCRG-MRXNPFEDSA-N 406.526 4.920 30 1 HJEF CCCCn1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884358 JORRVNGCYLQYOS-UHFFFAOYSA-N 414.336 4.854 30 1 HJEF N=C(N/N=C/c1cc(Cl)cc(Cl)c1)N/N=C/c1cc(Cl)cc(Cl)c1 653731264 UJTNEXVFTQXDHC-KVJLFNRQSA-N 403.100 4.782 30 1 HJEF Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1 14971243 HSRNAGMZGLYZKO-SFTDATJTSA-N 417.475 4.910 30 1 HJEF Fc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1Br 587120384 GVHQPIAGYADUCD-UHFFFAOYSA-N 417.082 4.892 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)([C@H](F)C#N)N1 587721382 PRCMTXBAAKKRAS-QEIWDELWSA-N 411.677 4.881 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2nc3ccccc3[nH]2)N1 587806903 WIBYTPNGZZHCLN-STYXZAMGSA-N 413.294 4.521 30 1 HJEF CC(C)(C)NCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893540 WRUKYADYRGMSSL-UHFFFAOYSA-N 421.343 4.731 30 1 HJEF CC(C)=CCC[C@@]1(C)Oc2c(C(=O)C=Cc3ccc(O)cc3)ccc(O)c2C[C@H]1O 2356479358 NFRMXBKEGNKXIA-ILBGXUMGSA-N 408.494 4.795 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@](C)(CCC2=CC(=O)OC2)[C@H]1C 2356551206 URRSOXWGRAMYOW-IFVITTCRSA-N 416.558 4.748 30 1 HJEF C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC 13143706 VHZBDPMZKBVGLS-CIAFOILYSA-N 419.275 4.557 30 3 HJEF CO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702551 HNEGWPKTEZTPSB-AUEUWSLNSA-N 422.481 4.537 30 1 HJEF CCCCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1Cc1ccc(N)nc1 85630742 IBPGIKGOOIFQCI-ZHACJKMWSA-N 424.541 4.871 30 1 HJEF biogenic,in-vitro COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3nc4c(c(N)c32)CCCC4)c1 103214196 RRDVPTUOMIFNCL-FQEVSTJZSA-N 404.510 4.719 30 1 HJEF COc1ccc([C@]2(C[C@@H](C)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569409 KVEKJHIGTTUUAF-PKHVTESESA-N 415.445 4.808 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc(C#N)cc2)N1 587756162 RDHJOJVLPLVAGB-YEJXKQKISA-N 410.290 4.874 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc(Br)c1N 587914379 CRTHVKDOYQDCNT-UHFFFAOYSA-N 420.612 4.992 30 1 HJEF CCOC(=O)CCCCC[C@]1(c2ccc(C#N)cc2)NCCc2cc(C)c(F)cc21 962089113 GCHCXBMPQIRBTQ-RUZDIDTESA-N 408.517 4.909 30 1 HJEF COc1cc2c(cc1OC)[C@](C)(C(F)(F)C(F)(F)C(F)(F)F)N(C)[C@H](C)C2 962622288 JXNQROZLRFGEQN-YMTOWFKASA-N 403.338 4.628 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2c1CSC2 1857551436 OHDCNFPWHFIMJK-UHFFFAOYSA-N 417.469 4.681 30 1 HJEF CC(=O)O[C@@H]1[C@H](C(C)C)[C@H](OC(=O)c2ccccc2)CC(C)=CCC[C@@]2(C)O[C@H]12 2356387824 IXYROGHBXPXZAW-DXHZJSNDSA-N 400.515 4.704 30 1 HJEF COc1cc2ncc(C#N)c(NC(=O)c3ccc(Cl)cc3Cl)c2cc1OC 13862188 FXZHOBAYALBZHI-UHFFFAOYSA-N 402.237 4.683 30 1 HJEF COc1cc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC 40431297 CBCKCHQCYJSCOM-ODPUSEOTSA-N 409.438 4.841 30 1 HJEF CC1CCN(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccc(C#N)cc2)CC1 82159821 AGKHPCKUVIKWHI-UHFFFAOYSA-N 403.530 4.632 30 1 HJEF N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1cccs1 95596222 ALSQDFREHNQATG-UHFFFAOYSA-N 410.911 4.945 30 1 HJEF COCc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C\C(F)(F)F)C2(C)C)c(F)c1F 114741980 BKACAEJQMLLGAV-WQMVXFAESA-N 414.317 4.823 30 1 HJEF in-vitro C=CCOc1cc(Br)ccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419856 UPSHOQSRPMSMNB-FOIQADDNSA-N 401.256 4.511 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C#N)cc2)(C(F)(F)F)N1 587708907 FWUWBIHEKMWFFF-QGHHPUGFSA-N 413.212 4.800 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nccs2)c1 587899163 UYIUERCGBOMVDJ-UHFFFAOYSA-N 401.318 4.827 30 1 HJEF CNC[C@H](C=CC(=O)O)CCC[C@@H](CCCCC[C@@H](C)C=O)Cc1ccc(O)cc1 2356709261 VGRLFKWYENOWKK-XPNTWCBSSA-N 417.590 4.983 30 1 HJEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c(N3C=C4N=CC=C4C3)c2CC1 2356854102 RLKGFQLCZQLTIY-UHFFFAOYSA-N 420.509 4.511 30 1 HJEF Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3n2)n1 49807663 XAODFEVJBJRBMT-UHFFFAOYSA-N 402.461 4.784 30 1 HJEF N#Cc1cccc([C@H](O)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)c1 103261242 QDDFFNCPPVLXFC-GOSISDBHSA-N 418.806 4.833 30 1 HJEF N#C[C@@H](c1ccnc(NCCn2ccc3ccccc32)n1)c1nc2ccccc2s1 169718880 GEHROKYTNICWJR-KRWDZBQOSA-N 410.506 4.809 30 1 HJEF COc1ccc(Cl)cc1C#Cc1nc(Cl)c(Cl)c(Br)c1O 587911728 OSYUGECVWUGIRC-UHFFFAOYSA-N 407.478 4.918 30 1 HJEF CC[C@H](C)NC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1 1772618976 UQCPVOBASBDGHV-VZXISYHRSA-N 423.509 4.683 30 1 HJEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@@H]1[C@H](C(C)C)CC[C@@](C)(O)[C@@H]1O2 2356456071 QNFHIVKGSJTPDD-DDUIFEFLSA-N 422.521 4.959 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C)C4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188818 DIHBUCQZXPYHIZ-YQGQALMASA-N 400.607 4.502 30 1 HJEF O/N=C(\NCc1c(F)cccc1F)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72102009 WDRKGLMBBDXGSF-UHFFFAOYSA-N 407.779 4.870 30 1 HJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)/C(=C\O)C[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1 299866868 PPTWJDLEKRSAMQ-CPCNJFITSA-N 407.554 4.939 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1 587115812 BHJKBWAFXVOFOY-UHFFFAOYSA-N 418.176 4.826 30 1 HJEF Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@@H]3c1cc(Cl)ccc1Cl 45257563 REVWRGKPRYXPFY-SNVBAGLBSA-N 403.294 4.840 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)C[C@H](OC(=O)/C(C)=C\C)C[C@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H]1O 195425921 UUQIWSHEXZBHKY-CHQRMINQSA-N 418.574 4.752 30 1 HJEF O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(OCCCN2CCOCC2)cc1 205690560 IBFLDZIIKHPBOU-NYYWCZLTSA-N 419.443 4.703 30 1 HJEF FC1(F)Oc2cc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c3cc2O1 586909641 HJXDEPIUKMGUFJ-HXUWFJFHSA-N 406.429 4.534 30 1 HJEF COc1ccc([C@]2(CCC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573208 YKSPPPHLKNZPOU-QPPBQGQZSA-N 401.418 4.562 30 1 HJEF CS(=O)(=O)c1ccc2[nH]c(-c3cc4cc(Br)ccc4o3)c(C#N)c2c1 587648787 HNUIPPMYJLGZSS-UHFFFAOYSA-N 415.268 4.619 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(O)cc1Cl 587877800 GWHDTEXDNRFIJX-UHFFFAOYSA-N 403.092 4.716 30 1 HJEF Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N 836456 PSXQURRBXDSABO-JOCHJYFZSA-N 402.450 4.826 30 1 HJEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2cccnc2)[C@@H]1c1cn(C)c2ccccc12 4793820 YPYCVCRUXNGWPC-PKTZIBPZSA-N 410.477 4.772 30 1 HJEF Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1 28656305 SVFWZNDJPVECNU-UHFFFAOYSA-N 417.476 4.874 30 1 HJEF in-vivo CC(C)CO/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 195394340 DRKUMTFRWBXCNM-CODDJHKUSA-N 401.547 4.569 30 1 HJEF N#Cc1cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2cc1C(F)(F)F 587161587 ONZAYZQNHIZNTB-UHFFFAOYSA-N 420.757 4.553 30 1 HJEF CC(C)(C)OC(=O)N1CCC[C@@H]([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587514162 MEZTUYUXOSFYGJ-CJAUYULYSA-N 424.541 4.830 30 1 HJEF N#Cc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857610610 NJXQJCBJQNBSRL-UHFFFAOYSA-N 414.774 4.900 30 1 HJEF CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N 14971226 CIUWURDWXWNZCC-PMACEKPBSA-N 421.438 4.740 30 1 HJEF C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1OC(C)=O 45316480 HRYQBLTWLTVTCS-JLHYYAGUSA-N 422.477 4.906 30 1 HJEF Cc1ccc(/C(=N/O)NCc2ccncc2)c(Oc2cc(Cl)ccc2Cl)n1 72180893 AIVRLNCXLKWYLD-UHFFFAOYSA-N 403.269 4.810 30 1 HJEF Cc1nn(Cc2ccccc2-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(C)c1[N+](=O)[O-] 587264223 DHZCHQCHMZQKPO-UHFFFAOYSA-N 406.833 4.525 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2csc(O)n2)cc1 587897561 JJQGMBSZOIUJTB-UHFFFAOYSA-N 417.317 4.533 30 1 HJEF C#CCCCn1c2ccccc2c2ccc3c(c21)C(=O)[C@@H]1O[C@]1(c1ccccc1)C3=O 1857541273 YLPBEVSVNDWQLU-RRPNLBNLSA-N 405.453 4.881 30 1 HJEF N#Cc1ccc(Nc2nccc(=Nc3ccc(-c4ccc(C#N)cc4)cc3F)[nH]2)cc1 1857545537 RUBDOEIRGFHUEX-UHFFFAOYSA-N 406.424 4.935 30 1 HJEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3ccccc3)C2)cc1 1857748080 QXZZUKODKLOWNE-FTJBHMTQSA-N 418.581 4.572 30 1 HJEF C=C[C@H]1C[N+]2(c3ccccc3)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 40466216 DPPFQHISSOGLQW-RFFCKPEFSA-N 401.530 4.879 30 1 HJEF CCCC[C@H](CC1=C[CH+]N=C1)[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O 85624709 LORYKKSPXKIGKC-OFNKIYASSA-O 414.522 4.593 30 1 HJEF biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccc(Cl)cc1 169727349 BQKNAIXXWACTLT-JAWDYKLDSA-N 401.871 4.612 30 1 HJEF C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2[C@H](OC(=O)/C(C)=C/C)[C@H]1O 238749299 XVSNGASHOQELJV-VKMLJUKYSA-N 404.591 4.795 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550760 YHSHLQDYZHHOGE-REWPJTCUSA-N 406.821 4.761 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc3cccnc3s2)N1 587859058 VFUCUGNTNJWGSY-WLRWDXFRSA-N 416.319 4.889 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(F)(F)F)cc1Cl 587891493 HQEXHJMRCDXFEA-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF C=C1CO[C@]2(O)C[C@H](C)[C@@H]3CC=C(C)[C@H](OC(=O)CCCCCCCCC)[C@H]3[C@]12O 2356727853 TZGWPDGXUWHIHH-XCFGDROXSA-N 420.590 4.667 30 1 HJEF CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N\c1cccc(C(=O)O)c1 8377462 REFQJOZKYHDOBG-JKEKRAIHSA-N 406.385 4.637 30 1 HJEF Cn1c(N/N=C(/C=C/c2ccco2)c2ccc(Cl)cc2)nc2ccccc2c1=O 40860480 XVUMYMUVIXBAPA-GOBCUEOZSA-N 404.857 4.710 30 1 HJEF CCCCCCC[C@@](C)(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)NC(C)C 148198904 QGPQNYASNUGYGJ-INJUALFYSA-N 418.578 4.823 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@]2(C)[C@H]3C(C)=CC(=O)[C@@H]2[C@H]3C1(C)C 238765278 BIVCQGLUAJLXHM-CGQMFZKWSA-N 414.542 4.570 30 1 HJEF CC(C)CCOC[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 253633240 FWHHUDSACJNQID-QRHDAIFFSA-N 402.575 4.974 30 1 HJEF COc1ccc2[nH]cc(/C=N/Nc3nc(-c4cc5ccccc5oc4=O)cs3)c2c1 473166262 FVHHMHZHLKHMDK-BHGWPJFGSA-N 416.462 4.852 30 1 HJEF CCCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887116 AJPNQIHLOQKXPW-UHFFFAOYSA-N 405.325 4.668 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnn([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 587908721 AIEDTFYAHGUGIB-IBGZPJMESA-N 415.921 4.517 30 1 HJEF CN(C)C(=O)c1ccc(Nc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1 1857620173 CKXUYZPEUFXMQB-UHFFFAOYSA-N 423.398 4.823 30 1 HJEF O=C(NO)c1ccc(N(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1 1911577934 LAMDRPKVOXXBDI-UHFFFAOYSA-N 414.383 4.671 30 1 HJEF CC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 38900289 WWSKHPDYSWDMNC-JDHOCXACSA-N 418.961 4.998 30 1 HJEF biogenic Cc1cc(Cc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)n[nH]c1=O 40406202 NGBRXYYSGNEUJC-UHFFFAOYSA-N 404.228 4.779 30 1 HJEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC(C)C)nc2-c2ccc(C#N)cc2)C1 82159532 BHRKBIHGOBRQMV-OALUTQOASA-N 419.573 4.758 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120428 INGBCYUVVWPAOM-UHFFFAOYSA-N 424.102 4.625 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706057 OOTSIPUKPBGHJB-GIGQVBGESA-N 406.682 4.685 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H](O)c2ccccc2)c1 587882933 OJIDZJGVASEXFY-XMMPIXPASA-N 424.327 4.786 30 1 HJEF C=CCOc1cc(Cl)c([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1OCC 963612602 SUDAVEYXLCGWPF-LFVRLGFBSA-N 417.933 4.944 30 1 HJEF CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)OC(C)(C)C)=C(C)NC(=[N+]23)N1 42966407 MONFIOUNNPHCAU-AABGKKOBSA-O 404.619 4.607 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(C)=O)[C@@H]1CC/C(=C/C(=O)O)COC(C)=O 238756043 UIKODHRRIJEZLZ-QHIXUVDYSA-N 420.546 4.683 30 1 HJEF C[C@]1(c2ccc(OCC#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341883 ZEKJVCANEPKLPI-ISKFKSNPSA-N 403.409 4.708 30 1 HJEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OCC)c1O 587599210 WJIPYDDOWXQSHI-OFVILXPXSA-N 418.445 4.928 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C(F)(F)F)s1 587893134 UKAUXXZQTRNLRN-UHFFFAOYSA-N 420.239 4.510 30 1 HJEF COc1ccc([C@H]2C(c3ccc(OC)c(OC)c3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857766435 CPJLGURELGQIIJ-XUZZJYLKSA-N 413.477 4.613 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C=O)Cc1cc(C(=O)OC)cc(OC)c1O 2356796282 NBAYEYBOHQBYNL-RWJCITIMSA-N 400.515 4.708 30 1 HJEF CCOC(=O)N1c2ccccc2N(C(=O)OCC)C1CC(=O)/C=C/c1ccccc1 1658518 MWUKCMQQEKWNBS-CCEZHUSRSA-N 408.454 4.625 30 1 HJEF C=C[C@@H]1CC[C@H](O)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)C1 4661916 JDWIENFWBZQYBL-WVQWTBLQSA-N 421.562 4.746 30 1 HJEF N#CC1(Nc2cccnc2)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729127 SEWTWYZZRLOTOF-UHFFFAOYSA-N 410.521 4.600 30 1 HJEF CCC(=O)[C@H](C)/C=C(\C)C1=C(C)C(=O)C(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C 14770899 WKECBESDKQBOQM-QMXIRCEQSA-N 412.526 4.930 30 1 HJEF CC(C)=CCC[C@@]1(C)Oc2c(C(=O)/C=C/c3ccc(O)cc3)ccc(O)c2C[C@@H]1O 36409533 NFRMXBKEGNKXIA-KJOLFLOLSA-N 408.494 4.795 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCC(O)CC2)ccc2[nH]ccc12 45353862 LCLDOTQNYVMPRQ-HWKANZROSA-N 415.541 4.737 30 1 HJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc3c(c2[nH]1)CCCC3 587089111 JEFFQQXJVBKEKL-UHFFFAOYSA-N 416.268 4.524 30 1 HJEF CCCn1c(C)cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587578008 PLOUXWGVIZOBKR-RDGATRHJSA-N 416.477 4.991 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710864 UTCKUGLLTNCMEB-BMLIUANNSA-N 413.212 4.800 30 1 HJEF C=CCN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 49918237 CCXJTJLUOCYYFL-UHFFFAOYSA-N 422.370 4.922 30 1 HJEF C[C@]1(c2ccc(OCC#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341884 ZEKJVCANEPKLPI-LADGPHEKSA-N 403.409 4.708 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)F)cc(Br)c1N 587914498 BPTWTQMEVIYGHP-UHFFFAOYSA-N 402.622 4.695 30 1 HJEF O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccccc3Br)n2)c1 33377347 FBTXXRSDGHVSAN-GIJQJNRQSA-N 403.261 4.927 30 1 HJEF C=C(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2 45253324 DHSWMQRDIKTONS-UHFFFAOYSA-N 419.569 4.555 30 1 HJEF CC(C)(O)/C=C/C[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccc3)cc(O)c2O1 59772759 HBWFDGZENPTKTM-OHUFCBIOSA-N 406.478 4.875 30 1 HJEF C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)C2=C3C=C(O)C(=O)C(Br)=C3O[C@@]21O 66259558 ZCVJDIGTJQUZTR-LHXCWHMYSA-N 423.347 4.895 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(/C(O)=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 102943540 VYEJOOFTJRPOCV-QPLWNTGLSA-N 424.493 4.573 30 1 HJEF C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C(C)=CC(=O)[C@H]2[C@]3(C)CC[C@H]1OC(=O)/C(C)=C\C 238751534 KEPKGJWATDOQML-NKOTVDJKSA-N 414.542 4.571 30 1 HJEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OCC)c1O 587599214 WJIPYDDOWXQSHI-SQJMNOBHSA-N 418.445 4.928 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)nccc2c1 587885736 CMJZWHNLLJHISH-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF N#C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(F)(F)F)cc1 3645721 YDYXPDZIUAYLIH-CQSZACIVSA-N 400.278 4.685 30 1 HJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C3(C)CCNCC3)cc2)c1 82064370 QSQKOFSDMCWATI-XMMPIXPASA-N 403.570 4.764 30 1 HJEF CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccncc1 103245890 UPMYICYJHPNVKK-VWLOTQADSA-N 401.485 4.778 30 1 HJEF C[C@H](CO)C1=C[C@@H](C#C[Si](C)(C)C)N(C(=O)Oc2ccccc2)c2ccccc21 195453006 QMBUWUDOIGQBNM-RTBURBONSA-N 405.570 4.967 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N\C)CC[C@]4(C)[C@H]3CC[C@@]12C 253699045 HPXVQAMDANSTIH-TWNQGYBTSA-N 401.639 4.836 30 1 HJEF C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)C(=NOCc2ccccc2)C[C@@H]1c1ccccc1 254014774 AAQYRNBYIMCLCE-VJBMBRPKSA-N 418.537 4.581 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccccc2C#N)N1 587752025 BJFZGNYKABETRK-ZSEKCTLFSA-N 410.290 4.874 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(OC(F)(F)F)c1 587891480 GYTXLDYUVXEVSS-UHFFFAOYSA-N 420.189 4.742 30 1 HJEF O=C(C[C@@]1(C(F)(F)F)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)C(F)(F)F 963119074 YYWPCHAWHQPGBR-RISCZKNCSA-N 419.287 4.761 30 1 HJEF CCCCCCC[C@H](C(=O)O)[C@H](O)c1cccc2nc3c(C(=O)OC)cccc3nc12 2356326646 XYORNYZVPHCJQE-HTAPYJJXSA-N 424.497 4.664 30 1 HJEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356612136 VBOXAXOKGSZLFP-BFUOFWGJSA-N 416.470 4.532 30 1 HJEF N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Br)cc2)oc1=O 28130690 SJMGNCPVBRFDEE-UHFFFAOYSA-N 407.267 4.504 30 1 HJEF Cc1cc(CNCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F 71330725 AHUQVIPXNBTOTP-FQEVSTJZSA-N 404.501 4.514 30 1 HJEF O=C(/C=C(O)/C=C/c1cc2ccccc2nc1O)/C=C/c1cc2ccccc2nc1O 473085927 YYNSPVXCGXRYDI-USTSNWEKSA-N 410.429 4.932 30 1 HJEF CCOC(=O)c1nc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)sc1C 963193006 JRONZFURGAGPJX-IFMALSPDSA-N 417.534 4.841 30 1 HJEF C=CCN1[C@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(O)c1)C2 26184073 CTOJVPYBNUXNKO-ZRZAMGCNSA-N 402.538 4.757 30 1 HJEF COc1ccc(N2C(=O)c3c(C)c(OC)cc(O)c3[C@H]2c2ccc(CC#N)s2)cc1 28950914 MUXKKVJVGJGMOM-JOCHJYFZSA-N 420.490 4.595 30 1 HJEF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC#N)CC2)cc1)C(F)(F)F 100418221 IHSUMNRQVFTRRP-KLHJMIIUSA-N 408.464 4.924 30 1 HJEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 140336896 CYHUVDXNYPUGML-GPOLZQFCSA-N 408.494 4.906 30 1 HJEF N#Cc1cc(Br)c2[nH]c(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1 587048502 WRXPHCNLUIVTGZ-DUXPYHPUSA-N 403.623 4.929 30 1 HJEF CC(C)(C)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587088843 CZHDDEDOGXMIEK-UHFFFAOYSA-N 418.284 4.943 30 1 HJEF C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341102 WNCAATNFCWCSLA-LMDNVDAOSA-N 417.436 4.988 30 1 HJEF COc1ccc(CN/C(=N\O)c2cccnc2Oc2ccc3c(c2)CCCC3)cc1 72186108 CNDXUYAZDRRFLL-UHFFFAOYSA-N 403.482 4.687 30 1 HJEF C=C1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1C(=O)OC[C@@H](O)COC(C)=O 137919317 MRIXNVIBMMFXCM-RLBPEOPASA-N 420.590 4.669 30 1 HJEF C=CCOc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587803028 VMMHPNUFWPDKKV-BLVKFPJESA-N 406.295 4.785 30 1 HJEF N[C@H](c1ccccc1)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882993 QUXQZIKRLZXVGC-XMMPIXPASA-N 423.343 4.752 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)CC2CC2)cc1 587884896 RRYRWUAPXYYSAX-OAQYLSRUSA-N 402.321 4.537 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(Br)n1 587910590 JAHGUKXDLSJIBC-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF CC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N 14971265 WLPUAATZDJXQRR-PMACEKPBSA-N 419.447 4.726 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 27433637 AXPJMLFGPWGBER-YBEUTXPYSA-N 400.607 4.547 30 1 HJEF CC(C)CCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575909 AXCQVYBSRFQQRB-ZETCQYMHSA-N 400.184 4.611 30 1 HJEF biogenic C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]2C)[C@@H](OC(=O)/C(C)=C\C)C1=O 238760523 QTZULONSECXBEU-CJAVWFLOSA-N 416.558 4.960 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)cc2Br)N1 587678491 NTBOJTYUKAMXJR-XLFHBGCDSA-N 424.111 4.846 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(CCC=O)c2F)N1 587727737 PLCRTNWAOKQULJ-YUNKPMOVSA-N 408.286 4.657 30 1 HJEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c(C=O)c1 587877303 CXQKCKADJJHBRT-UHFFFAOYSA-N 418.320 4.519 30 1 HJEF C=C1C(=O)[C@@]2(O)CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@]13C2 102812111 OCFNRAWELZKTRJ-NDQRVHPASA-N 422.565 4.993 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312 254010969 ZXHLDNILIVGKPC-YOTHQZAVSA-N 422.521 4.795 30 1 HJEF COC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2C1=O 587354576 VFGUDGUDOVDGBL-DHLKQENFSA-N 416.404 4.512 30 1 HJEF CCc1nc2snc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2cc1C 587899164 UYWMACUUYBCXQB-UHFFFAOYSA-N 418.349 4.579 30 1 HJEF COc1ccc(Cl)cc1C#CCc1cc(F)ccc1I 587917096 ASHFYFKKOMAQTI-UHFFFAOYSA-N 400.618 4.687 30 1 HJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 1857567376 IPOSVCRANNHKEV-HNNXBMFYSA-N 424.444 4.532 30 1 HJEF CCCCCCCCN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O 44018377 DWWXCTSHAYPYHN-UHFFFAOYSA-N 424.541 4.860 30 1 HJEF N#CCN(Cc1ccc(I)cc1)Cc1ccc2ccccc2c1 45298657 APMBMWLDUSKEIX-UHFFFAOYSA-N 412.274 4.970 30 1 HJEF C=CCN(C)c1nc(N[C@H](C)CCc2ccccc2)nc(Oc2ccc(OC)cc2)n1 82067231 DAJGSRLDXWCZGV-GOSISDBHSA-N 419.529 4.728 30 1 HJEF COc1ccc(N2C=C(c3ccccc3)[C@@H]3C(N/N=C/c4ccccc4)=NC=N[C@@H]32)cc1 98083195 SYMMBWABVLHZPK-HQVXRRDNSA-N 421.504 4.563 30 1 HJEF CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(CC#N)CC1 146494976 YPASFDJPNWGCLN-UHFFFAOYSA-N 416.451 4.729 30 1 HJEF Clc1ccc(OCCO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)c(Cl)c1 169311219 VHGNDDKRBDZKOR-OVJLLXBISA-N 418.280 4.623 30 1 HJEF C=CCc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586959460 KYFMOIXBDMFGEZ-BWAGFHJFSA-N 421.566 4.986 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(CNC(=O)OC(C)(C)C)c(Cl)n1 587910427 AGCZPHFRNFRVOO-UHFFFAOYSA-N 407.297 4.822 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ncc(Br)c(C)c1Br 587910783 SBXMXNSPYXIGPP-UHFFFAOYSA-N 415.512 4.977 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12C=COc1cc(C(=O)O)ccc12 963198765 WPXZHGRWKJVIJA-ZEQKJWHPSA-N 408.457 4.657 30 1 HJEF C=CC[C@@H](NC(=O)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1)c1ccccn1 1772581722 JBIXUTVQGIWSJU-GOSISDBHSA-N 408.465 4.548 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C)[C@]2(C)CCC(C)=CC[C@H](O)C1=CC(=O)OC1 2356643613 YPTKOYKREVMBEA-LHTDVJSRSA-N 402.575 4.717 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC#C[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O 38791630 RPCZXHGKTBPWFO-ZKSDMOBRSA-N 410.598 4.946 30 1 HJEF Cc1ccc(/C(O)=C/C=N/c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 101743589 OGIHFSYJZRHHKC-DKNDRJFASA-N 411.483 4.702 30 1 HJEF CCN(C)C(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 105185233 VHFHIWNYFVGNIW-CEDBRAGKSA-N 417.557 4.590 30 1 HJEF CC(=O)OC/C=C(\C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1COC(C)=O 238756166 SQVKCVQCOZWIKT-STPHMLCDSA-N 404.547 4.797 30 1 HJEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@H]3C[C@@H]12 504772756 MMBRMLRSVQKWSL-ISKHGZDKSA-N 422.569 4.623 30 1 HJEF biogenic N#Cc1ccc(OCc2nc3c(Br)ccc(Br)c3[nH]2)cc1 587189330 BGWBHGQJTCUNIC-UHFFFAOYSA-N 407.065 4.539 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C#N)cc1OCCC(F)(F)F)O2 587382344 OZZRSARJXMCGEJ-FQEVSTJZSA-N 404.388 4.661 30 1 HJEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC 587594267 NSMMTQLEXDZZCV-BWKNWUBXSA-N 418.445 4.841 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2nc3ccccc3[nH]2)N1 587802124 KAARVISZWVBNIL-POEZALAKSA-N 413.294 4.521 30 1 HJEF N#Cc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1Cl 1772636555 DFONHVIPBVJWKD-HDJSIYSDSA-N 405.893 4.517 30 1 HJEF C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OC3CCCCCC3)cc2)cc1 1772644835 AVDCUUVCRULOGZ-LQKURTRISA-N 422.533 4.639 30 1 HJEF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@@]21COC(=N)N1 1772656508 FQJNFWHRRHDNQF-BOYUCYPVSA-N 421.928 4.760 30 1 HJEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3)c(-c3ccc(F)cc3F)n2)cc1 1857767531 NIPISOWJKCIIHK-LGJNPRDNSA-N 418.403 4.962 30 1 HJEF C=CC[C@@H]1NN2C(=O)[C@@H](CCCC)[C@@H]3c4ccccc4C=NN3[C@@H]2c2ccccc21 203465151 GSXXYMOCIDLVLP-ZJZGAYNASA-N 400.526 4.860 30 3 HJEF Cc1[nH]c2ccccc2c1C[C@H]1CCCCN1Cc1ccc(/C=C/C(=O)NO)cc1 49111592 JWGSDBMJBSBRAV-QZMUEMGWSA-N 403.526 4.592 30 1 HJEF C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3nc(C(C)C)no3)ncn1-2 95590147 KUDYVRYNXMLFKW-UHFFFAOYSA-N 411.440 4.517 30 1 HJEF N#Cc1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587578128 QHMZWJGHUOSAIQ-WIOPSUGQSA-N 408.413 4.757 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@@]31C 2356619039 RQXMDHORTHYWCP-BNVILKPYSA-N 414.542 4.570 30 1 HJEF COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccccc1 8270131 JRRRAXQAMDAYED-UHFFFAOYSA-N 400.430 4.745 30 1 HJEF CCCCOP(=O)(C[C@H](CCc1ccccc1)OS(C)(=O)=O)OCCCC 26670095 NNMBQDNFJVCOLZ-IBGZPJMESA-N 420.508 4.791 30 1 HJEF Cc1ccc(C(/C=C/c2cccs2)=N\Nc2nc3ccccc3c(=O)n2C)cc1 40950735 RRJJOCSKOKRUSQ-BDVGNSTOSA-N 400.507 4.833 30 1 HJEF C=C(CC/C=C(\C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O)C(C)=O 85859357 HOLYNHAIWBPTJB-MHWRWJLKSA-N 424.493 4.709 30 1 HJEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H](OC(C)=O)CCCC3)CC2 101118236 NPYZSFJJFCSMMV-LRULAXNGSA-N 422.525 4.753 30 1 HJEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@H]4C4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118934055 WOERMUCACCLPAD-PMFUJWEESA-N 400.946 4.872 30 1 HJEF Clc1ccc(OCCO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)c(Cl)c1 169311221 VHGNDDKRBDZKOR-OCLJWFPGSA-N 418.280 4.623 30 1 HJEF N#CC[C@@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553892 BTAHBLSVHSIEHR-KNQAVFIVSA-N 409.800 4.955 30 1 HJEF N#C[C@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@@H]1c1ccc([N+](=O)[O-])cc1 1857592699 AHECXBKKLNKOCG-AZUAARDMSA-N 422.238 4.907 30 1 HJEF CCCCCCCCCCCC[N+](C)(C)CCCN(C)c1c(OCC)c(=O)c1=O 1857610648 VLDSXYPNICUOOV-UHFFFAOYSA-N 409.635 4.505 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@@H]3O[C@@]3(C)[C@@]21C 2356610943 CSSGXDLJYUSHNP-RJRWTXBJSA-N 416.558 4.748 30 1 HJEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2ccccn2)[C@H]1c1cn(C)c2ccccc12 4792567 KAXAOUBMSLQRFZ-DHIUTWEWSA-N 410.477 4.772 30 1 HJEF C=C(C)[C@@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(CC=C(C)C)c1O 14780851 FIZBURLMLRCZTA-IBGZPJMESA-N 422.477 4.565 30 1 HJEF biogenic,in-vitro COc1ccc(C(/C=C/c2cccs2)=N\Nc2nc3ccccc3c(=O)n2C)cc1 45498853 KDJIWGIFUOWQIB-BDVGNSTOSA-N 416.506 4.533 30 1 HJEF O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1Cc2ccccc2C1 72183924 MRKPFNSPUFNNPP-QOMWVZHYSA-N 403.335 4.582 30 1 HJEF N#Cc1c(Cl)c(Cl)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1Cl)CCO3 102827705 YVPCNQNJTVRLJF-UHFFFAOYSA-N 418.667 4.576 30 1 HJEF C[C@H](C#N)C[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338473 OEIOTKMSOTWKTA-PPYUERFYSA-N 402.425 4.730 30 1 HJEF Cn1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587579725 WAMCTCNNMHEOIN-RCZVLFRGSA-N 410.429 4.655 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O[C@@H](CO)COC(C)=O 2356484728 GDLNVLRBWGTNDA-IYXIZZNPSA-N 420.590 4.979 30 1 HJEF N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2c(n1)N(Cc1ccccc1)CN2 40954159 OXZNMRIVELABIT-UHFFFAOYSA-N 411.296 4.657 30 1 HJEF COc1ccc([C@@]23Cc4ccccc4[C@@H](O2)C2=C(O3)C(=O)c3ccccc3C2=O)cc1 66139540 FRGJDEVZQFMGDX-RSXGOPAZSA-N 410.425 4.526 30 1 HJEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(OC)c2c1OC(C)(C)C=C2 84653578 VDISGDQGEIYNKN-VQHVLOKHSA-N 410.466 4.801 30 1 HJEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893024 RHYBXVYARWIPQL-UHFFFAOYSA-N 411.210 4.594 30 1 HJEF CC=C(C)C(=O)C1=C2C3=COC(C=C[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 2356433870 XEBNYZYYHZZSJR-MYODQAERSA-N 414.885 4.610 30 1 HJEF C#Cc1cccc(C(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 11667488 KVLOLILOCLYQMN-XMMPIXPASA-N 415.581 4.750 30 3 HJEF CCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1 28656297 SGEQFWVJJWEDOG-UHFFFAOYSA-N 423.476 4.914 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1OC(F)(F)F 587891784 OTKYOLHUHKPUPE-UHFFFAOYSA-N 420.189 4.742 30 1 HJEF CCCCNc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587893243 OPOSCNRPAVVRPT-UHFFFAOYSA-N 422.331 4.637 30 1 HJEF CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2cocn2)C2=C(CCCC2=O)N1 1857544716 LJXAMDAEQGMRNC-IBGZPJMESA-N 418.280 4.588 30 1 HJEF CC=C(C)C(=O)OC[C@@]1(C)[C@H](OC(=O)C(C)=CC)CC[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]31 2356564967 KEPKGJWATDOQML-YWBKUYDRSA-N 414.542 4.571 30 1 HJEF CC(C)=CCO/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 28007044 UXSUTCIWJSAZBA-DEVCRGRBSA-N 413.558 4.880 30 1 HJEF COc1noc2c(C)cc(/C(=C/CCc3nnc(C)o3)c3cccc(C#N)c3)cc12 29129193 AHSUAILGPAEYMM-UFWORHAWSA-N 400.438 4.772 30 1 HJEF C=CC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC 95590862 WOBCUSSKYDJHNP-JXMROGBWSA-N 420.461 4.876 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1 103931443 FTQRGJWYJOUALE-BYWLSZILSA-N 418.493 4.855 30 1 HJEF Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(N=C(N(C)C)N(C)C)n1 1857768819 MTAAMXYVTYTKTE-UHFFFAOYSA-N 422.602 4.984 30 1 HJEF CO[C@@H]1CCC2=C(C[C@@H]3C([C@H](C)CCC[C@@H](C)COC(C)=O)=CC[C@]3(C)O2)C1=O 2356790614 FTWIBCFQLNKHTC-TXMFLOLRSA-N 404.547 4.749 30 1 HJEF Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccc(Cl)cc2)c(N2CCCC2)c1=O 17196013 GUUJTTWRKAEVNS-SDNWHVSQSA-N 419.912 4.597 30 1 HJEF CN(C)C(=O)C[C@@]1(O)CCC[C@H](/C=C/[C@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 36189835 PFJWZQPRTBISOJ-GGZJNSMWSA-N 414.550 4.658 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C)[C@H](OC(=O)/C(C)=C/C)C1=O 238765447 RCRXCWHJSLXPPV-AYUPDJHESA-N 416.558 4.960 30 1 HJEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587802417 ROQWBCBNTATWTO-ASSNKEHSSA-N 418.306 4.623 30 1 HJEF CCCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587880717 ZLSFWGGBLOVCEC-UHFFFAOYSA-N 415.320 4.754 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)F)cccc1[N+](=O)[O-] 587891944 IIBKMNCJOPNHRQ-UHFFFAOYSA-N 413.207 4.550 30 1 HJEF C=C(C)C[C@@H]1C[C@@H]1[C@@H]1OC2=C(Br)C[C@H](C=C=CBr)O[C@@H]21 2356790372 FMQJLWAJJLEVQB-UMKXYUENSA-N 402.126 4.815 30 1 HJEF CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1Cl 843870 PSJIYVOGVJEAKR-MRXNPFEDSA-N 406.663 4.592 30 3 HJEF N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1 45339563 BBUGXHIGCLAOLZ-UHFFFAOYSA-N 404.297 4.618 30 1 HJEF CC1(C)CN(Cc2ccccc2F)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 49052154 SVKKMYXNPUJKLG-SFHVURJKSA-N 406.379 4.532 30 1 HJEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(F)(F)F 299871003 XMCVLDSBCBIDRG-SFHVURJKSA-N 423.431 4.752 30 1 HJEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2)cc1 584630255 VSUPJHAAHROJGI-UHFFFAOYSA-N 423.428 4.557 30 1 HJEF N#C[C@]1(c2cccc(OC(F)(F)F)c2)c2ccsc2CCN1Cc1cccnc1 962998975 XIGPKGDEXPZHHZ-FQEVSTJZSA-N 415.440 4.867 30 1 HJEF CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CC[C@@]1(C)O[C@@H]1Cc1nc(OC)cc(O)c1C 2356438186 VQCXUYLCVXHMED-HGYDTUITSA-N 401.547 4.660 30 1 HJEF CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O 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CC1(C)O[C@@H]1C=C[C@]1(C)C=Cc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1 2356455461 UQVWHSSJADNMTJ-RDGATRHJSA-N 422.477 4.517 30 1 HJEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)[C@H](O)[C@H](C)C(=O)O)[C@@H]2CC=C(C)C[C@@H]2[C@H]2O[C@@]12C 2356869220 XJOCCPDTMHUETM-SNLRCMEOSA-N 400.559 4.913 30 1 HJEF Cc1cccc([C@@H]2C3=C(Nc4[nH]n(-c5ccccc5)c(=O)c42)c2ccccc2C3=O)c1 104109325 DTLOLGYMPAUNPX-HXUWFJFHSA-N 405.457 4.639 30 3 HJEF CSc1ccc(-c2cnccc2[C@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28897948 AJRNJDJUBJKIPH-AEFFLSMTSA-N 401.482 4.629 30 1 HJEF CC(=O)O[C@H]1C/C(C)=C/C(=O)C[C@@H](C)/C=C\[C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)[C@H]12 169292922 OILXFXJGVWFWDN-ZQAWZWCGSA-N 404.547 4.794 30 1 HJEF CC(C)=CC(=O)/C=C(/C)CCC[C@]1(C)OC(=O)[C@@H](C(=O)c2ccc(O)cc2O)[C@@H]1C 207713889 OFAXVXGIEWFHQV-NQRBBUJLSA-N 414.498 4.500 30 1 HJEF C#CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587345756 GNMITSGGNDCDMV-ILBGXUMGSA-N 402.421 4.818 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1 1772605641 UFLWPWLZXLOCFD-UHFFFAOYSA-N 412.530 4.655 30 1 HJEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3ccccc3)n2)cc1 1772646285 VWBAXYQHRIEEAH-AFUMVMLFSA-N 400.413 4.823 30 1 HJEF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356395433 QRSIMILNWXMWQO-UZSACUCPSA-N 400.559 4.903 30 1 HJEF CC(C)=CCc1c(O)c2c(c(C(=O)C=Cc3ccccc3)c1O)O[C@@H](C(C)(C)O)C2 2356705648 XYUZWYRTIRDZMQ-HXUWFJFHSA-N 408.494 4.577 30 1 HJEF CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCC)OC(=O)CNC=O 70463551 CCKRSVWPCJJLMW-ACRUOGEOSA-N 411.583 4.687 30 1 HJEF CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)c1ccc([N+](=O)[O-])cc1 95592649 YDINMGFTCHALKO-OAQYLSRUSA-N 420.550 4.956 30 1 HJEF C=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C\[C@H]2OC(C)=O 169296121 DAZXNYZIFCXZQR-QCZKUKJQSA-N 402.531 4.714 30 1 HJEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Br 587541446 UTRGBIIPFWNDPZ-GHTZIAJQSA-N 422.234 4.729 30 1 HJEF C=C1[C@H]2C[C@]3([C@@H]1S)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](S)[C@@]4([C@H]1N(CC)C5)[C@@H]3CC2=S 1857619759 FMEGKOQCHLNCQM-VQTJOCDLSA-N 405.698 4.676 30 1 HJEF C=C[C@@H]1CC[C@@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)C1 27467710 JDWIENFWBZQYBL-BTZRARBUSA-N 421.562 4.746 30 1 HJEF CCCCCCCCCCCC[C@H](C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 34801934 ZGEUEQMPAIUHSM-HXUWFJFHSA-N 413.580 4.654 30 1 HJEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@@H]1CCSC1)CC2 36479449 VFLISWQYADXVAI-HXUWFJFHSA-N 423.626 4.563 30 1 HJEF CC1(C)C[C@H](NC(=S)Nc2ccc(C#N)cc2)c2cc(Br)ccc2O1 38253581 NSCMHWQEWCQUKL-INIZCTEOSA-N 416.344 4.910 30 1 HJEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)c(Cl)c1Cl 40936635 ZQAWAWDGSTVVSS-UHFFFAOYSA-N 422.264 4.858 30 1 HJEF CCCCCCCCCC[C@H](N)C(=O)N(CCC[N+](C)(C)C)OCc1ccccc1 64559219 YHAMNTJDHADVNT-DEOSSOPVSA-N 420.662 4.901 30 1 HJEF CCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85590011 WAGYLURELCUJPG-LDFOOHBJSA-O 414.607 4.655 30 1 HJEF endogenous,in-man N#Cc1nc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2nc1C#N 587073819 OZBDQRNIKJEFFQ-SFQUDFHCSA-N 410.868 4.923 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2Cc2ccccc2C#N)N1 587759195 ZLVINYBDBHZFIH-RCDICMHDSA-N 424.317 4.933 30 1 HJEF C[C@]1(CCCCC#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963473029 QJYQBMQSZIBDQB-OFVILXPXSA-N 415.493 4.619 30 1 HJEF COc1cc(Br)cc(/C=C/C(=O)c2ccc(Br)cc2)c1O 1857772683 NEPYCGDBXHDKRI-QPJJXVBHSA-N 412.077 4.822 30 1 HJEF COc1ccc(/C=C/C(=O)c2ccc(OC[C@@H]3CS3)cc2OC[C@@H]2CS2)cc1 66251718 BJHGKLKPMOYJOV-SAKPZHGXSA-N 414.548 4.580 30 1 HJEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 104007978 DIFUIROHAOZXIG-HBFAPYFHSA-N 414.571 4.857 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cccc(Cl)c2n1 587889797 YNEGRDUXLCCFDW-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(/C=N/S(=O)(=O)c2ccc(C)cc2)cc1 587918353 OCCIOQFQYKZFDD-PCLIKHOPSA-N 423.921 4.865 30 1 HJEF CC1=C(C(=O)SC(C)C)[C@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772634566 JJTUPNLSLZFHKM-SFHVURJKSA-N 403.910 4.907 30 1 HJEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCC 64528197 FEGZDPQHPXJRTR-QFIWOQRVSA-N 413.643 4.633 30 1 HJEF in-vitro C=CCc1ccc(Oc2cc(/C(=N/O)NCc3ccc(OC)cc3)ccn2)c(OC)c1 72142358 JOCYAFOWTMSYGC-UHFFFAOYSA-N 419.481 4.545 30 1 HJEF CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/[C@@H]1CCCc3ccccc31)C2 82083460 ZEUGIATWJCHOQK-OXQOHEQNSA-N 406.530 4.528 30 1 HJEF CCCCCOc1ccc(NC2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)cc1 102984828 OCPXGTYLIZWWER-UHFFFAOYSA-N 401.846 4.608 30 1 HJEF C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12 143823451 AAHFVXABQPDRND-UHFFFAOYSA-N 413.565 4.678 30 1 HJEF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc2N1 587126851 NLZGCNPBCILETI-UHLUBPPHSA-N 414.313 4.624 30 1 HJEF N#CCCCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587568743 DEBJVAPVOIIOOJ-QPPBQGQZSA-N 401.418 4.778 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)CCCC2 587884642 PFQUXOVIORPLAM-UHFFFAOYSA-N 400.305 4.613 30 1 HJEF C=C(C)[C@@H](O)Cc1c(O)c(C(=O)CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O 14585996 ITJOJKQNAUALSC-SFHVURJKSA-N 422.477 4.580 30 1 HJEF biogenic N#Cc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(OCc3ccccc3)n2)cc1 26187228 BMFAMLNCKXJYAU-UHFFFAOYSA-N 409.445 4.747 30 1 HJEF Cc1ccc(/C(=N\NC(N)=S)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 29049206 KQRXZKZSIDZXHU-AFUMVMLFSA-N 405.367 4.618 30 1 HJEF CC(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C#N)cc1 43119896 GSQYHLXNIMELFG-HSZRJFAPSA-N 423.476 4.972 30 1 HJEF CC[C@@H](C)CO/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 100995090 JVCGORQOXXSIEI-OMRHVIHGSA-N 415.574 4.960 30 1 HJEF COC(=O)[C@H]1[C@@H]2CC[C@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3 195104972 KAHCPUIEHXGFFU-SHPMPDHFSA-N 412.533 4.902 30 1 HJEF CC(=O)O[C@@H]1O[C@H](OC(C)=O)C[C@]12O[C@@H]2C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 238746775 VSKPHEXLWDZWKU-OHQZXOPLSA-N 420.546 4.512 30 1 HJEF C=CCc1cccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c12 586955820 WOEYOMNUDZPUDO-UHFFFAOYSA-N 423.582 4.983 30 1 HJEF CC(C)CCOc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br 587189477 CPAONTRCJYSSSQ-UHFFFAOYSA-N 400.276 4.995 30 1 HJEF CC(=O)c1cccc(NC(=O)[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)c1 1857590763 HMLDOYMBDFUOLT-AWEZNQCLSA-N 406.873 4.553 30 1 HJEF O=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O 13588213 RSGPTOHBMUFPIT-DNTJNYDQSA-N 421.634 4.912 30 1 HJEF Ic1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 84710247 PJMCYXOFWIGNQZ-LZYBPNLTSA-N 411.293 4.922 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]54[C@]3(C)C=C[C@@H]12 100234283 ZXHLDNILIVGKPC-VVAGHNKNSA-N 422.521 4.795 30 1 HJEF in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CC(C)(C)C)[C@]13C(=O)O 100934836 ZLWXXNXRVLPVAB-ZTQYBHIGSA-N 410.554 4.530 30 1 HJEF CC(C)CC(=O)OC[C@@]1(C)CCC[C@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=CC(=O)[C@@H]12 197417355 MNIZEYGCJIJODY-ISJGIBHGSA-N 414.542 4.875 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Cl)C(=O)c3ccccc32)N1 587706055 OOTSIPUKPBGHJB-APBUJDDRSA-N 406.682 4.685 30 1 HJEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Oc1ccc(C#N)cc1 587862513 QCUZKQNWSAPSTD-ZDUSSCGKSA-N 415.371 4.557 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cscc1Br 587899223 XPSZIUNJLBUVBK-UHFFFAOYSA-N 403.128 4.528 30 1 HJEF C=C(C)[C@H](O)CC[C@@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857566034 MWLFBVKBHXSDFO-JHMXWDHMSA-N 408.494 4.900 30 1 HJEF CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1 34801636 STFPAYMUYSBAKD-PMACEKPBSA-N 420.619 4.632 30 1 HJEF C[C@H]1[C@@H](C(=O)N2CCCC2)CC(=O)/C(=N\OCc2ccccc2)C[C@@H]1c1ccccc1 66129572 AAQYRNBYIMCLCE-ZQMRCPCSSA-N 418.537 4.581 30 1 HJEF CCCC[C@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(C)n(-c3ccccc3)c1=O)O2 102847754 KGQUXFRSLUUCHW-AOYPEHQESA-N 412.489 4.959 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(F)(F)F 587892991 QSHSQMRIBGZHCS-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF C=CCc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(OC)c1OCCCC 963037988 ZCULNHTWGVHGCT-CLOONOSVSA-N 420.553 4.745 30 1 HJEF Cn1c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc2ncnc(Cl)c21 963192293 JBACWCUVLBWBOZ-FGZHOGPDSA-N 413.912 4.834 30 1 HJEF C=CCSc1nc(=NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)s[nH]1 1857538923 VAIKRZNZNPOVLC-UHFFFAOYSA-N 410.899 4.719 30 1 HJEF O=C1/C(=C/c2cc(CC(F)(F)F)c(O)cc2Br)Sc2ncccc21 1857583456 QJJDEJGZZHQNKJ-ACAGNQJTSA-N 416.218 4.984 30 1 HJEF C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1Cl 13587311 MPIGBQZXCYUSDC-HNNXBMFYSA-N 421.928 4.862 30 1 HJEF C=CCNC(=O)[C@](C)(c1ccccc1)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28953279 ULSWFQLVMUMTFC-FNZWTVRRSA-N 413.521 4.503 30 1 HJEF Cc1cc(NC(=O)c2cccs2)ccc1O[C@@H]1CCN(Cc2ccc(C#N)cc2)C1 45167844 QHYJREHZTVIZAE-OAQYLSRUSA-N 417.534 4.834 30 1 HJEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1OC(C)=O 49115583 VEMVDCAUWIBDLU-FUHDERAGSA-N 404.547 4.818 30 1 HJEF O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccccc3F)c2c1)NO 473086062 AGZGHJKLKCIIAU-UHFFFAOYSA-N 424.476 4.902 30 1 HJEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1 587891407 CMQZCGULGRCTGY-UHFFFAOYSA-N 416.226 4.911 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(N)c(OC)cc(Br)c1Cl 587900252 NJZJERBCZBRQTQ-UHFFFAOYSA-N 401.087 4.755 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC4=C(C(=O)O[C@H](C)[C@@H]4C)[C@@H]3C2=CO1 2356644672 PQCNMEKFPHIIHE-IDRGALRMSA-N 416.901 4.703 30 1 HJEF CCCCCCCC1=Cc2ccccc2[C@@H]([C@@H](C(C)=O)C(=O)OC)N1C(=O)OC 17654497 QLPJTBHZONWWNO-RTWAWAEBSA-N 401.503 4.889 30 1 HJEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cccs1)C=CC2=O 28567536 PITBTBHNDFLLOM-IDWQPYFWSA-N 414.523 4.797 30 1 HJEF C=C[C@H]1C[N+]2(c3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 40466220 DPPFQHISSOGLQW-TYIXPABJSA-N 401.530 4.879 30 1 HJEF CCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 43620390 UMMCNYQXNUWVHG-AVRDEDQJSA-N 418.578 4.673 30 1 HJEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccc6ccccc6c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906643 XNOMXZOSJOFWRQ-XXKTVHSTSA-N 413.473 4.500 30 1 HJEF CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O)cc1 102942127 ARDGSUVYGLBLHY-UHFFFAOYSA-N 415.873 4.998 30 1 HJEF C=C(C)C(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C 238760172 OSUQJZPFCHSPCR-KNXGUFFKSA-N 414.498 4.875 30 1 HJEF C=CCN(C[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1)C(=O)OCc1ccccc1 587470297 RTGOTCRIELIDSM-GOSISDBHSA-N 409.482 4.503 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc(C#N)cc2)N1 587758951 ZCUWPDIUKSACSK-LRTDBIEQSA-N 410.290 4.874 30 1 HJEF CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356384015 ISWWOVSADRRNCB-QEALOGQNSA-N 416.558 4.931 30 1 HJEF Cc1cccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1 68575129 OWUPGPIZPYOUIV-SECBINFHSA-N 419.190 4.969 30 1 HJEF biogenic Cc1cccc(Cl)c1N(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 118139430 YXUFGRPOZZOPNM-UHFFFAOYSA-N 417.937 4.602 30 1 HJEF Cc1cc2c(c(/C=N/c3ccccc3O)c1)O[C@]1(C=C2)Oc2ccccc2C(=O)N1C 1858525 CICOELVGIOQXOO-IAWFGPOKSA-N 412.445 4.675 30 1 HJEF CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1Cl)[C@H]1C(=O)CC(C)(C)C[C@@]1(O)O2 17249193 UKZIJXQQAJBULQ-YCRNBWNJSA-N 402.918 4.791 30 1 HJEF CC(C)CO/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 102265325 DRKUMTFRWBXCNM-OFKATMMBSA-N 401.547 4.569 30 1 HJEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C 169322994 SLDFOQSQCMALNO-FLKOESEYSA-N 403.611 4.596 30 1 HJEF N#Cc1cc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2cc1C(F)(F)F 587043618 UHHJVTWHEVRQCE-HNNXBMFYSA-N 422.819 4.762 30 1 HJEF COC1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)C=C1C(C)(C)C 587352998 PWBVPMGFNXIWNA-RDGATRHJSA-N 422.452 4.715 30 1 HJEF N#CC[C@@]1(c2ccccc2OC(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557270 QZNONPLMCNSMOV-CVDCTZTESA-N 423.371 4.764 30 1 HJEF Cc1cccc2c1[C@@H](c1ccc(F)cc1C#N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854316 NVELEVBUENEEKR-XMSQKQJNSA-N 424.472 4.732 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C=C[C@@H]12 61389489 ZXHLDNILIVGKPC-GRJMRQPDSA-N 422.521 4.795 30 3 HJEF in-vitro C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(/C(O)=N/CCC3=CCCCC3)c2)C1 6919248 IJQUWSSIHPETJM-IAGOWNOFSA-N 422.566 4.687 30 1 HJEF CCCC[C@@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1 40977043 VOMPFMYNBPYSRC-AYOQOUSVSA-N 411.633 4.910 30 1 HJEF CC1(C)CC(=O)C(C(=S)SCCO)=C(Nc2ccc(Br)cc2)C1 84759297 QEZAKLGOBABYDA-UHFFFAOYSA-N 414.390 4.557 30 1 HJEF O=C(/C=C/c1ccc(CN(CCCCOc2ccccc2)Cc2ccccc2)o1)NO 96915088 QHRPLKONZQYNRF-FOCLMDBBSA-N 420.509 4.660 30 1 HJEF C=CCc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(OC)cc1O[C@H]1CCCCO1 299834813 CKWTZFWPJKQPMI-CBXNMNPBSA-N 417.527 4.774 30 1 HJEF CCCO/N=C(/c1ccccc1)c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 299857259 FCICCMFKBFJZJT-IFGIJGHPSA-N 403.478 4.940 30 1 HJEF O=[N+]([O-])c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Cl 586910649 SGAVXJNXVUXCND-HXUWFJFHSA-N 405.882 4.774 30 1 HJEF CCOC(=O)c1cc(Br)c2[nH]c(C#Cc3ccc(Cl)cc3C)nc2c1 587066765 HDXIFJNEKPGPGC-UHFFFAOYSA-N 417.690 4.864 30 1 HJEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)C(C)(C)C 587206519 WJMANGCWCJQUQF-CQSZACIVSA-N 421.339 4.679 30 1 HJEF CCc1c(C#N)c(S)nc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)CC(C)(C)C2 587411132 RJEDXTTUWFCJRS-HSZRJFAPSA-N 407.539 4.528 30 1 HJEF CC(C)(C)n1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886883 TWYKYECLOWGVIY-UHFFFAOYSA-N 414.336 4.809 30 1 HJEF C=CCc1cc(CN2CCN(C(C)C)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857641226 GSEURZKVQFZANK-UHFFFAOYSA-N 406.570 4.748 30 1 HJEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccccc3)CC2)cc1 72101652 JBILTRMDPMUIAT-PNHLSOANSA-N 416.525 4.955 30 1 HJEF CCCCCCCCNC(=O)[C@@H](C#N)Cc1cn(CCCN(C)C)c2ccccc12 95596150 QCTKWTWXFVYPMU-OAQYLSRUSA-N 410.606 4.752 30 1 HJEF N#Cc1cc(Br)c2[nH]c(CCNc3ccc(Br)cc3)nc2c1 586996038 QPTCBDAVDDBUQI-UHFFFAOYSA-N 420.108 4.614 30 1 HJEF COC1=CC(=O)c2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587355521 YEOGGWANXDQYGZ-ZCYQVOJMSA-N 416.404 4.512 30 1 HJEF C=CCOc1cccc(O)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801680 MZLLBKFCCFEOMI-YUNKPMOVSA-N 406.295 4.656 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cn(Cc2ccccc2)c1=O 587915569 XVEHLZAUTOTUFR-UHFFFAOYSA-N 417.814 4.977 30 1 HJEF N#CCCn1cc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c(-c2ccncc2)n1 962672587 YOSUJMYADXMTOY-AREMUKBSSA-N 405.505 4.761 30 1 HJEF C=C1CCC=C(C)CC[C@H](C(=C)C)[C@H](OC(C)=O)C=C(COC(C)=O)CC[C@@H]1O 2356333817 WQNIEVFAUJDIHE-TZRRMPRUSA-N 404.547 4.818 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)c1O 14637349 IPBCKEVUQOQGHF-QNBZTBGESA-N 406.478 4.658 30 1 HJEF CC(C)(O)C[C@]1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc(F)cc2)C(=O)O1 68249564 ARKIMVVPWZUORY-VWLOTQADSA-N 409.501 4.855 30 1 HJEF N#Cc1ccc2c(c1)C[C@]1(c3ccsc3)Oc3c(c(=O)oc4ccc(F)cc34)[C@@H]2O1 102818248 AJRDBHFXHBFMFQ-NFBKMPQASA-N 417.417 4.773 30 1 HJEF CCOc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O 299854260 WWIAQFVZJVIUGV-CAPFRKAQSA-N 407.510 4.609 30 1 HJEF CN(CCc1nc2ccc(C#N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194090 LCZKIEUNLLPWHL-UHFFFAOYSA-N 422.488 4.858 30 1 HJEF N#Cc1cc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c2cc1C(F)(F)F 587269045 IJHADHMWVWGNOF-UHFFFAOYSA-N 401.348 4.629 30 1 HJEF C[C@H](C#N)C[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338458 OEIOTKMSOTWKTA-AMOXOZGRSA-N 402.425 4.730 30 1 HJEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1O 587594461 ODJMIGLQXOBYCB-HYBUGGRVSA-N 404.418 4.538 30 1 HJEF CCOC(=O)C[C@]1(c2ccoc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963184925 DHCJEZCSHKCCIK-NOZRDPDXSA-N 400.478 4.599 30 1 HJEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3cccnc3)c2)c(F)c1 1857644459 OIXSPEWDTKLHAO-FUVBFXSKSA-N 405.425 4.766 30 1 HJEF CCC(=O)S[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857747238 GCBXNTUPPYRKOW-ZBPQPQMESA-N 418.515 4.697 30 1 HJEF C=C(C)[C@H]1[C@@H]2CC(=O)C(C)=CCCC(C)=C[C@@H](OC(C)=O)[C@@]2(C)C[C@H]1OC(C)=O 2356681722 DAZXNYZIFCXZQR-QJRASEFVSA-N 402.531 4.714 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(C(=O)OC)c(O)c(NC=O)c1O 2356835201 KPLQQIBAHHFOHE-DIZBOEJNSA-N 415.530 4.794 30 1 HJEF Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc(C#N)nc1 40937165 CTNATCXVPCOJIM-UHFFFAOYSA-N 423.476 4.567 30 1 HJEF N#Cc1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12 43074475 KLQVNFICRLTGGF-UHFFFAOYSA-N 407.355 4.539 30 1 HJEF C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OCC)O[C@@H](c3ccc(Cl)cc3Cl)[C@H]12 49033622 XWJUUCKNDMNKNX-ZLZXIGQQSA-N 411.325 4.886 30 1 HJEF CCCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 104006633 NKGIQDLCDBNMOS-HBFAPYFHSA-N 413.514 4.806 30 1 HJEF C[C@]1(c2ccccc2OCC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335555 KDORHPQBUAUKHO-ISKFKSNPSA-N 403.409 4.708 30 1 HJEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C#N)c1ccc(Br)cc1)CC2=O 587457508 JGCGOGIHTBMNHY-LPHOPBHVSA-N 400.272 4.748 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC(F)(F)F 587891361 AHVLQEUTVSCAGY-UHFFFAOYSA-N 402.199 4.602 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(OC(F)F)c1N 587914816 HRFSBXHVYIAHTR-UHFFFAOYSA-N 402.622 4.695 30 1 HJEF Cc1c(/N=C(S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C 13479218 JTCFRYLLAIKKLL-HKWRFOASSA-N 418.566 4.756 30 3 HJEF CCOc1ccc(Nc2c(C)c(NCC[C@H]3CCCCN3)c(C#N)c3ccnn23)cc1 45318348 JYRWHSVEAVXISX-GOSISDBHSA-N 418.545 4.601 30 1 HJEF O=C1C(=O)c2ccccc2C2=C1[C@@H](c1ccccc1)c1c(-c3ccccc3)n[nH]c1N2 103266837 MHUUEKOREKTQKW-LJQANCHMSA-N 403.441 4.811 30 1 HJEF CC(C)CCO/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 137923142 BMRMEDQFOWASGA-PXSMFMHBSA-N 415.574 4.960 30 1 HJEF N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCCC[C@H]3c3ccccc3)n2)cc1 201782670 BGPRJULYYMDQKZ-QFIPXVFZSA-N 403.507 4.536 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(CC)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253695670 CKIDATLRUHCUAK-BXFMOABDSA-N 400.607 4.502 30 1 HJEF CC(C)(C)OC(=O)N1CCC[C@@H]([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587514165 MEZTUYUXOSFYGJ-IQGLISFBSA-N 424.541 4.830 30 1 HJEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2ccc(F)c(Cl)c12 587631279 JZIRBNVXSVOCEK-KRWDZBQOSA-N 422.928 4.838 30 1 HJEF C=CCc1c(O)ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1O 587819972 CJILWYUYGTZROG-BIBXISHDSA-N 406.295 4.526 30 1 HJEF CCO[C@H]1Oc2ccc(C)cc2C(=O)C1=CN=c1[nH]c2ccc(Cl)cc2s1 2356317229 YTBYEPFFWXYNCN-IBGZPJMESA-N 400.887 4.614 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C=C(C)C)[C@@H]1OC(=O)C(C)=CC 2356482789 UNJLGZXKJQZIHO-AEOYFYLJSA-N 416.558 4.960 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O[C@H](CO)COC(C)=O 2356484731 GDLNVLRBWGTNDA-WTEVXDJOSA-N 420.590 4.979 30 1 HJEF C[C@]12CCC[C@@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@@H](N)[C@@H]32)C1 85543234 ONHFDRLXMCXERN-GQPHLSSSSA-N 405.582 4.592 30 1 HJEF biogenic,in-vitro COc1cc(/C=C/C(O)=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O 101122121 SAGIELLMRLZYLM-SPXRTMKPSA-N 408.450 4.777 30 1 HJEF COC1=CC(=O)c2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587355518 YEOGGWANXDQYGZ-UKILVPOCSA-N 416.404 4.512 30 1 HJEF CC(C)(CN)Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896228 IXUATZCQOYJUCV-UHFFFAOYSA-N 421.393 4.533 30 1 HJEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(CCCC)cc1Br 587935342 DVIMQOYZEVLZAW-UHFFFAOYSA-N 422.319 4.786 30 1 HJEF O=C(/C=C/c1ccc(F)cc1)c1ccc(NCc2cn(Cc3ccccc3)nn2)cc1 1857605881 ODDYQNQRHMTVBK-OVCLIPMQSA-N 412.468 4.974 30 1 HJEF CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1 2356418702 SPBQVEOEFQCPDM-WDVBMNPBSA-N 416.901 4.690 30 1 HJEF NCCC1=C[C@H]([C@@H](C=O)CCCCCCCC=CC[C@H](CCCO)C(=O)O)CC1 2356746649 KDYZCXJAKKEXLH-DNVJHFABSA-N 407.595 4.637 30 1 HJEF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238766774 DVKPQUODMCSSOH-UHGMAVJCSA-N 414.542 4.570 30 1 HJEF N#Cc1cc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587218279 HSDFPZCOOSXKLB-HXUWFJFHSA-N 420.394 4.973 30 1 HJEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Br)c(O)c3[nH]2)c1 587231331 WEGOSCLWUQYDMC-UHFFFAOYSA-N 420.270 4.577 30 1 HJEF CCCCNCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893935 KKWOIZKEWTXRJM-UHFFFAOYSA-N 421.343 4.733 30 1 HJEF COc1ccc(Cl)c2c1CCN[C@]21C(=O)C2=C(OC(C)(C)CC2)c2ccccc21 963260533 XSYWTVFILQBVQB-DEOSSOPVSA-N 409.913 4.621 30 1 HJEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc(F)ccc1C#N 963841218 JTYPIFLYVDDHGJ-GCJKJVERSA-N 424.472 4.732 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](CC=C(C)CCC=C(C)CCC[C@@H](C)CO)[C@@H](C)C1=O 2356335446 ZUKZELAIKKOIBV-NXLVEIQXSA-N 408.579 4.548 30 1 HJEF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@@H]1O[C@H]13 2356496988 VIVYKRVHKWPIER-QUQUMNAQSA-N 418.574 4.663 30 1 HJEF C=CC[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2C[C@H]1c1ccc(OC)cc1 13450663 RFCLYLMBLLXTIE-YADHBBJMSA-N 412.961 4.775 30 1 HJEF COC(=O)[C@H](C)N(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 84403423 BAKPENAKYIVTPG-URHHSZMMSA-N 415.837 4.945 30 1 HJEF CC(C)=CCCc1cc(/C=C/C(=O)c2cc3c(cc2O)O[C@@H](C(C)(C)O)C3)ccc1O 95486375 WPBPIIAWPDVRDS-VMQHTIDMSA-N 422.521 4.967 30 1 HJEF biogenic,in-vitro CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N[C@H](C)c3ccccc3)c2)cc1 113411495 ZJBXXVMCIQLEGD-NHCUHLMSSA-N 424.544 4.645 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(F)cc2)n1 474609918 XHWCGCKWJXUEMJ-UHFFFAOYSA-N 408.458 4.627 30 1 HJEF N#CC[C@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332418 QSIMJQZPGZYJCI-IFMALSPDSA-N 408.816 4.748 30 1 HJEF COc1cc(O)c([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OC 963193092 KFIFJSGICIQYLN-BKMJKUGQSA-N 414.505 4.796 30 1 HJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)Cn5ccnc5)[C@@]4(C)CC[C@@H]32)C1 1772592294 GSCZZSMVHBVEQK-BNCSLUSBSA-N 422.569 4.883 30 1 HJEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccncc3)c2)cc1 1772600982 YHNXYNSFGGPDBB-DEOSSOPVSA-N 414.505 4.532 30 1 HJEF COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(C#N)c(F)c4)c32)cc1 1857646583 OJEUTLBPFRDXOP-UHFFFAOYSA-N 406.438 4.565 30 1 HJEF C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1 14713380 WVCACLYXUHSEMC-FPPSKDNBSA-N 422.477 4.581 30 1 HJEF C=C1C[C@@H](OC(C)=O)[C@@H]2[C@H](/C=C(/C)CC[C@H]1OC(C)=O)[C@@H](C(C)C)CC[C@@]2(C)O 34474298 NSZIXPZUGSDDAQ-LFDDBRDCSA-N 406.563 4.586 30 1 HJEF CCCCCCCOc1cccc(O)c1-c1cc([C@@H]2CCCNC2)c(C#N)c(N)n1 38152389 PTSTWIBDKUCLBS-QGZVFWFLSA-N 408.546 4.724 30 1 HJEF Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C 40393434 GFRJPKVBDAZVCX-VFBCGHEZSA-N 407.598 4.803 30 1 HJEF Cc1cc(C#CC(C)(C)O)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 45253310 ZPRBNPADPXZGBG-UHFFFAOYSA-N 412.493 4.811 30 1 HJEF FC(F)(F)c1ccccc1COc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 95589905 DXYRUQBYMNRANR-QMPKWXHSSA-N 404.432 4.729 30 1 HJEF C=C[C@@]1(C)CC[C@H](/C(C)=C/[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C 238745291 GETBCYWUQYDOGR-KXNXIWCWSA-N 406.563 4.752 30 1 HJEF O=C(O)/C(Cc1ccc(O)cc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299837274 JSXPJCNVRRPKLM-PXLXIMEGSA-N 422.293 4.918 30 1 HJEF C=CC[C@@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099311 YOEHKCLJTHBHSN-SJLPKXTDSA-N 411.457 4.644 30 1 HJEF C[C@@]1(c2ccc(OCC#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341885 ZEKJVCANEPKLPI-UPVQGACJSA-N 403.409 4.708 30 1 HJEF Cn1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587579726 WAMCTCNNMHEOIN-RDGATRHJSA-N 410.429 4.655 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cccc1Br 587892573 ATAUGBIUCRXDBT-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)c2ncccc2c1 587917241 FNGXPPUPZRMFFM-UHFFFAOYSA-N 419.649 4.901 30 1 HJEF CCc1ccc(C(=O)CSC2=NC(C)=C(C(C)=O)[C@H](c3ccco3)[C@H]2C#N)cc1 36261456 AFBHIYJIOBYRQI-GCJKJVERSA-N 406.507 4.957 30 1 HJEF COCC1C[C@@H]2CC[C@H](C1)N2c1nc(C#N)nc2scc(-c3ccccc3OC)c12 146461990 YLAMTIVFFOKICM-MQVJKMGUSA-N 420.538 4.632 30 1 HJEF CCCCCCC[C@](C)(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)NC(C)C 148199082 QGPQNYASNUGYGJ-VOZFUJEASA-N 418.578 4.823 30 1 HJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)O[C@@H](CO)COC(C)=O 205528965 GDLNVLRBWGTNDA-FADHYXPUSA-N 420.590 4.979 30 1 HJEF CCCCCCCCOc1cc2nc([C@H](N)C3COC3)[nH]c2cc1Br 587255679 MSNLTMISNSXOOB-GOSISDBHSA-N 410.356 4.711 30 1 HJEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)cc1[N+](=O)[O-] 587877305 CZTVSALQJPQRRE-UHFFFAOYSA-N 411.672 4.574 30 1 HJEF COc1ccc([C@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)cc1 1911585548 DLQCQSHURGAKKI-XMMPIXPASA-N 418.493 4.944 30 1 HJEF CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 42851452 AXKVUJMUBAXXKG-LJQANCHMSA-N 424.515 4.871 30 1 HJEF in-vitro O/C(=N\c1ccc2c(c1)OCO2)c1csc([C@H](O)c2cccc(C(F)(F)F)c2)n1 82078795 DLXHLXQRPNEKHQ-MRXNPFEDSA-N 422.384 4.609 30 1 HJEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC(C)C)nc2-c2ccc(C#N)cc2)C1 82159531 BHRKBIHGOBRQMV-RBUKOAKNSA-N 419.573 4.758 30 1 HJEF CCN(C)C(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 82159662 VHFHIWNYFVGNIW-DZLUEKEQSA-N 417.557 4.590 30 1 HJEF CCc1sc(N2[C@H](C#N)[C@H](c3ccccc3-c3ccc(F)cc3)[C@H]2CO)nc1C 95668250 OIXWKUGATRRSQG-SJBKTWHCSA-N 407.514 4.677 30 1 HJEF N#C[C@H](F)[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558622 XRBDYZDZOGSZNK-CNNODRBYSA-N 409.800 4.764 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(CN3CCNCC3)s2)cc1 587920523 HADHPQAACKRWRI-UHFFFAOYSA-N 422.981 4.882 30 1 HJEF N#CC[C@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188771 WNUNWNVPIIXBLH-JXFKEZNVSA-N 422.834 4.699 30 1 HJEF O=C(/C=C/c1ccc(C(=O)N(Cc2ccc3ccccc3n2)c2ccccc2)cc1)NO 1772615748 WCRRGCOLAQYUTE-SFQUDFHCSA-N 423.472 4.600 30 1 HJEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2cccc3ccccc23)C1 1857585756 BLNNEXXJMCLKIR-WATSXHCISA-N 402.494 4.654 30 1 HJEF COc1c(C)c(C(C)=CC(C)=CC(C)=C[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]23)oc(=O)c1C 2356463996 UHXNFXURTCVQIN-LKDDOFHYSA-N 400.515 4.896 30 1 HJEF CC1=CC(=O)[C@H]2[C@H]3[C@H]1[C@@]2(C)[C@H](OC(=O)CC(C)C)C[C@H](OC(=O)CC(C)C)C3(C)C 2356497814 ZWWVWQYWISYRIM-QQBBKHGDSA-N 418.574 4.730 30 1 HJEF CC1(C)CC(=O)C2=C(C1)NC(c1ncccc1F)=N[C@H]2c1ccc(F)cc1Cl 45388913 KQSHALJUUXCZIM-SFHVURJKSA-N 401.844 4.748 30 1 HJEF CCN(c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066489 MRRXPQVSYLMLCV-INIZCTEOSA-N 410.522 4.546 30 1 HJEF N#Cc1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587017691 PFJIMYSSHQZCDY-UHFFFAOYSA-N 401.314 4.973 30 1 HJEF Nc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587876766 LZNOMGBLUUYITH-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF C#CCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCCN1C3 1772600239 SZBJJSUFSGMLAJ-QGZVFWFLSA-N 401.506 4.933 30 1 HJEF COc1cccc(/C=C/C(=N/Nc2nc(C)cs2)c2nc3ccccc3[nH]2)c1OC 1857608790 JBXACBIYKYEUCD-JKEJTJDVSA-N 419.510 4.875 30 1 HJEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32CO)N2C[C@H](C)CC[C@H]12 2356754959 XHILMTNXYVVWBM-LQBWNPMJSA-N 411.630 4.836 30 1 HJEF Cc1cc(/C=C/C(=O)O)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 66262339 VPNZPAJWCSCBRX-BJMVGYQFSA-N 400.438 4.786 30 1 HJEF C=CCOc1c(CC=C)cc(Cl)cc1CNCCCNC(=O)Nc1ccsc1 98208153 URWYJJPMIHXZQA-UHFFFAOYSA-N 419.978 4.996 30 1 HJEF in-vitro CCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O 101349677 SPVXTFRUOJEREQ-TZIWHRDSSA-N 414.583 4.923 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)ccc2C#N)N1 587678067 JHYKHUBNZOVINZ-HUTHGQBESA-N 424.111 4.846 30 1 HJEF CSc1nn2cc(-c3nc4c(OCc5cccc(C#N)c5)cccc4o3)nc2s1 653764992 SDALNOPYOXNUAD-UHFFFAOYSA-N 419.491 4.772 30 1 HJEF CC1=C2C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]2(C)[C@@H]2C[C@H](C)[C@@H](O)C(=O)[C@H]2C1 2356504660 ZNWQKMXMQWNIDO-KQYKQOLESA-N 420.549 4.923 30 1 HJEF CC(=O)C[C@@H]1CC(=O)C(CO)=C[C@@](C)(CCC=C(C)C)[C@@H]1C=COC(=O)C=C(C)C 2356766466 HQVQHJKGXAFDKQ-QFZWGZQFSA-N 416.558 4.865 30 1 HJEF Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1ccccc1)c1ccc(C#N)cc1 13489610 UGQZHVGAYVWKBH-VWLOTQADSA-N 405.461 4.532 30 1 HJEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c(O)c1CN1CCCC1 45347411 OEJNTQZNTNSOIF-CMDGGOBGSA-N 401.890 4.555 30 1 HJEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)c(F)c1 62224713 CZAXGYVIHGFTGE-QFIPXVFZSA-N 403.388 4.890 30 1 HJEF O/C(=N\c1ccc2nc(-c3ccsc3)nn2c1)c1cccc(OC(F)(F)F)c1 82078902 KAYRBSOKJZPUBR-UHFFFAOYSA-N 404.373 4.993 30 1 HJEF CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/C1CCCCC1)c1ccccc1 169724224 IQUPWOCOYSFYIH-WWCBRRATSA-N 403.526 4.636 30 1 HJEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCC)c2ccc(O)c(OC)c2)c(OC)c1 206026402 CKFHKAAQJAGUBZ-NYHFZMIOSA-N 402.487 4.692 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(CO)Cc1cc(C(=O)OC)cc(OC)c1O 257380347 ASNHSKFUJGXHTM-RWJCITIMSA-N 402.531 4.501 30 1 HJEF N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)c2cccc(F)c2CCN1[C@@H]1CCSC1 962713152 QKYHNGSUTRWUIT-MWTRTKDXSA-N 409.505 4.967 30 1 HJEF C=C1CCC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C=O)Cc1cc(C(=O)OC)cc(OC)c1O 1772589424 NBAYEYBOHQBYNL-GZTJWTQYSA-N 400.515 4.708 30 1 HJEF COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)NCC(C)C)ccc1O 1772642460 YFJLNCZSLAEXMY-OEHUVLJNSA-N 423.509 4.540 30 1 HJEF CC[C@H](C)C(=O)C(C)=CC(C)=CC=CC=C[C@]1(C)[C@H](C)C(=O)O[C@H]1[C@@H](C)C(=O)O 2356852610 QRNBVOYUUUAEPL-LTGFXUEJSA-N 402.531 4.895 30 1 HJEF C#CCN(C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)C1CCCCC1 15071359 TUGWZWGVQXWUQI-UHFFFAOYSA-N 406.404 4.681 30 3 HJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](COC(=O)C(C)(C)C)[C@@]2(C)CCC1=CCOC1=O 53242820 GTWDSAHKQWFVJA-GWSAJCRFSA-N 416.558 4.797 30 1 HJEF CC[C@H](C)C(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 72179655 FQGZAMHLHYPRHE-KBXCAEBGSA-N 400.471 4.626 30 1 HJEF O=C1N/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)S/C1=C\c1ccccc1F 96932932 YRZULYAACLXJSH-ZROIWOOFSA-N 416.890 4.889 30 1 HJEF CCOc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O 113801070 UELZZZJHSVGWCD-JOCHJYFZSA-N 418.497 4.532 30 1 HJEF N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 261070880 AAJZVNIIPZZJJH-RZDIXWSQSA-N 419.403 4.969 30 1 HJEF Cc1ccccc1-c1nnc(CSc2nnc(/N=C/c3ccccc3O)s2)o1 299830410 WPTBVTLTYNOCJA-KEBDBYFISA-N 409.496 4.645 30 1 HJEF CC(F)(F)c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587890617 ABWJUUXJSPXRKO-UHFFFAOYSA-N 400.227 4.955 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1Br 587896312 KTVMDUXGJMOOES-UHFFFAOYSA-N 403.128 4.528 30 1 HJEF C=C[C@]1(Cc2ccccc2F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963169093 GWMPCWDCGYNPFV-HNAYVOBHSA-N 413.798 4.721 30 1 HJEF COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCC[C@H]4c3ccc(F)cc3C)cc12 1857589207 FOPPSCNSHAZUGU-KRWDZBQOSA-N 401.445 4.680 30 1 HJEF FC(F)(F)c1cc(N=c2nc(C(F)(F)F)[nH][nH]2)c2cccc(C(F)(F)F)c2n1 1857620677 DIHIRNLDWYVVGI-UHFFFAOYSA-N 415.219 4.575 30 1 HJEF N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 34295293 CJGXYYFKCJYCCP-QFIPXVFZSA-N 405.498 4.644 30 1 HJEF CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CCc2ccccc2)=C1O 59774603 MEQYBBPXPMXGBJ-VWLOTQADSA-N 410.510 4.839 30 1 HJEF biogenic CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@@H]1OC(O)=C(O)C1=O 100794822 WWDRBDHNAJDOJQ-UTKZUKDTSA-N 414.539 4.625 30 1 HJEF O=C1C(=O)c2ccccc2C2=C1[C@H](c1ccccc1)c1c(-c3ccccc3)n[nH]c1N2 103266834 MHUUEKOREKTQKW-IBGZPJMESA-N 403.441 4.811 30 1 HJEF N#Cc1ccc([C@@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(F)c1 224586691 GDUFGFFCBNRBQT-IBGZPJMESA-N 415.346 4.604 30 1 HJEF C[C@@H](C#N)c1cccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587186977 BVGBJZUCRAVFID-QMMMGPOBSA-N 408.630 4.510 30 1 HJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(Br)s1)CC2=O 587494853 NVBXAVFCLUIHFG-SFHVURJKSA-N 406.301 4.943 30 1 HJEF Cc1cc(C)n(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587881778 BBKPMOBMUFXQSI-UHFFFAOYSA-N 412.320 4.506 30 1 HJEF CC(=O)OCC=C(C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1COC(C)=O 2356449634 SQVKCVQCOZWIKT-KELGSRBJSA-N 404.547 4.797 30 1 HJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)[C@@H](CC=C(C)COC(C)=O)OC(C)=O 2356586443 AEDRRDULRNJYII-JHXGOWNISA-N 404.547 4.748 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@H](C)CC)c(O)c2c(-c3ccccc3)cc(=O)oc12 14585956 ZJEGMYRKQKKGKH-RDTXWAMCSA-N 422.477 4.580 30 1 HJEF biogenic CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C#N)C[C@H](C)CC(C)(C)C 82064994 MITSDKAUZNKKBE-TYPHKJRUSA-N 415.578 4.798 30 1 HJEF COc1cc2c(cc1OCCCCCCn1ccnc1)C(=O)/C(=C\c1ccncc1)C2 84669290 BJTKHIVCKDJODM-STZFKDTASA-N 417.509 4.749 30 1 HJEF O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)SC2(CCCCC2)N1c1ccc(F)cc1 96932578 YNTPUQFKXMHLDX-PTGBLXJZSA-N 414.462 4.900 30 1 HJEF C=C1CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)[C@H]1O[C@H]1C2=O 137249924 BITOGWCSDFTKCY-OTLGMJNYSA-N 422.521 4.636 30 1 HJEF N#Cc1nc(Cl)cc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c12 587138253 FAXSFAURFZZJRZ-UHFFFAOYSA-N 410.767 4.793 30 1 HJEF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587232734 AJGCPFOWIATADW-TZMCWYRMSA-N 419.323 4.748 30 1 HJEF COc1ccc([C@]2([C@@H](F)C#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587330174 MUKWAWQZPOGEJW-WPFOTENUSA-N 421.399 4.656 30 1 HJEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F 587892946 HNYGLNHORWHDGG-UHFFFAOYSA-N 414.691 4.895 30 1 HJEF O=S(=O)(CC/C(O)=N/c1cccc(Cl)c1)c1ccc(Br)s1 6818522 XITLPHAEEHONCK-UHFFFAOYSA-N 408.726 4.616 30 1 HJEF C=C1C=C2[C@H]([C@H](C)[C@H](OC(C)=O)C(=O)C=C(C)C)C[C@@H](OC(C)=O)[C@@H](C)[C@@H]2CC1 40395741 GDSJHIMPNZMFSO-WAIFFKHGSA-N 402.531 4.570 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 103187081 AXPJMLFGPWGBER-HQKDKDJQSA-N 400.607 4.547 30 1 HJEF N#C[C@H]1c2nc(=N)c3ccccc3n2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 169689862 LIIHBCZALGCVKM-OXQOHEQNSA-N 400.869 4.538 30 1 HJEF CC(=O)C[C@H]1CC(=O)C(CO)=C[C@](C)(CCC=C(C)C)[C@H]1/C=C\OC(=O)C=C(C)C 238762449 HQVQHJKGXAFDKQ-QFLCXYDCSA-N 416.558 4.865 30 1 HJEF Cc1cc2c(cc1F)[C@H](c1cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc13)NCC2 962144593 LLKGBIGSVSPEPN-JOCHJYFZSA-N 405.473 4.979 30 1 HJEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@@H]1[C@H](C(C)C)CC[C@@](C)(O)[C@H]1O2 2356456074 QNFHIVKGSJTPDD-URWKRNFESA-N 422.521 4.959 30 1 HJEF CCO/N=C(\CC)c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1 28379067 AJFJNJQGSFYAEA-WNAAXNPUSA-N 424.545 4.724 30 1 HJEF CN(C)C(=O)C[C@]1(O)CCC[C@@H](/C=C/[C@H](O)CCCCc2ccc(N=[N+]=[N-])cc2)C1 36189837 PFJWZQPRTBISOJ-IEUUMJQCSA-N 414.550 4.658 30 1 HJEF COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(O3)C(=O)c3ccccc3C2=O)cc1 36379216 FRGJDEVZQFMGDX-AZGAKELHSA-N 410.425 4.526 30 1 HJEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)c1ccccc1)C2=O 66259392 FLHQJNWERDBDJC-LJQANCHMSA-N 420.461 4.591 30 1 HJEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](OC(C)=O)(C(C)C)C=C3C(=O)C[C@H]21 238760829 HFYZTKARGLZTCN-FXOREOJDSA-N 404.547 4.629 30 1 HJEF C#CCSc1nc(C)c([C@]2(C)N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc1C#N 962943362 GRCTYVDYBWLEND-XDHUDOTRSA-N 400.551 4.656 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 13783572 ZXHLDNILIVGKPC-TWBQUMBJSA-N 422.521 4.795 30 1 HJEF C=C1CCC[C@H]2[C@@](C)(C/C(OC(C)=O)=C(\CCO)COC(C)=O)[C@@H](C)CC[C@@]12C 29400184 MSKHTCCALCTAJR-JGZZGWATSA-N 406.563 4.938 30 1 HJEF CCOc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O 40891774 WKEGQVSURJYVLH-OAQYLSRUSA-N 410.510 4.779 30 1 HJEF C=C(C)c1cc2c(OC)c3c(O)c(-c4ccc(OC)c(O)c4)c(=O)oc3c(OC)c2o1 238780779 RUXKGCSSQFCKAT-UHFFFAOYSA-N 424.405 4.676 30 1 HJEF CCCCCCCCOc1cc2nc([C@@H]3C[C@@H]3C(=O)NC)[nH]c2cc1Br 587235841 QMFYVNYXHKHJRD-KGLIPLIRSA-N 422.367 4.914 30 1 HJEF N#CC[C@@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568616 HXZUZRCURWMULY-URXFXBBRSA-N 414.392 4.783 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)cc1 587891372 AXPYXAOFCLPTKC-UHFFFAOYSA-N 400.227 4.917 30 1 HJEF CC=C1C(=O)C[C@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356420544 FJVQUQNDZYLUJG-VFWBATINSA-N 416.558 4.628 30 1 HJEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 2356864571 VWNAVINJLKTZDK-TZRRMPRUSA-N 406.570 4.602 30 1 HJEF Cc1ccc(S(=O)(=O)N/N=C2\CCCCCCCCCC[C@@H]2CN(C)C)cc1 5955411 NVUSBBZSCHERAZ-QAHCAUCSSA-N 407.624 4.722 30 1 HJEF O[C@@H](c1cc(F)c(F)c(F)c1)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1 82078111 NLWRRQADWRCPOZ-ZDUSSCGKSA-N 423.313 4.939 30 1 HJEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1 587538884 GZUDYTJUPQIHTR-WIYYLYMNSA-N 422.234 4.729 30 1 HJEF C=CCn1c(C)cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587750634 JFLOIQZMWDFLPW-ZSEKCTLFSA-N 416.338 4.884 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)C2CC2)ccc1Cl 587878949 ZGHJWLQJFHMSIV-UHFFFAOYSA-N 420.723 4.950 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c2ccsc12 587898130 DBULIOGDOLPPGZ-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF Cc1cc(Cl)c2c(c1)[C@@]1(C(=O)N2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189808 MFFVATZEOTVRKG-RCZVLFRGSA-N 413.908 4.967 30 1 HJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(OCc2ccsc2C#N)cc1 963638443 UAFWWYHFPGNBPN-OYLFLEFRSA-N 420.534 4.840 30 1 HJEF C[C@H]1C(=O)[C@@H](C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12 1911584173 OICMFBDCWQJWSR-AEDHYGSPSA-N 408.505 4.774 30 1 HJEF CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCC 64526960 IBQAJPHETRMPLD-ZRBLBEILSA-N 415.659 4.857 30 1 HJEF in-vitro N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 377810678 XUUJNIJNPQCMTR-UHFFFAOYSA-N 417.150 4.537 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(Br)s1)CC2=O 587494851 NVBXAVFCLUIHFG-GOSISDBHSA-N 406.301 4.943 30 1 HJEF N#CC[C@@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554329 HWYMVWBZEACYME-CVDCTZTESA-N 423.371 4.764 30 1 HJEF O=CCCC[C@]1(Cc2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567430 ALJROVVXRNTHPY-WIOPSUGQSA-N 420.436 4.844 30 1 HJEF O=C1CCC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883779 XZGHGYGSFPYDDM-UHFFFAOYSA-N 414.332 4.931 30 1 HJEF COC(CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)OC 2356552022 ADTPLEJVNULKHA-UHFFFAOYSA-N 412.482 4.587 30 1 HJEF CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c(N3C=C4C=CN=C4C3)c2CC1 2356854092 RLIAUGNTRKNDAV-UHFFFAOYSA-N 420.509 4.511 30 1 HJEF N#Cc1cccc(NC(=O)OCCN2C(=O)CCC23CCC(c2ccccc2)CC3)c1 96019315 QTHNCYZQNOJCDR-UHFFFAOYSA-N 417.509 4.826 30 3 HJEF O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1 101135884 PLOMPBOPGTUIOH-UHFFFAOYSA-N 420.447 4.874 30 1 HJEF CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(F)(F)CC2)C3)c1 169708605 HJMCUUCUCMHIEU-VWLOTQADSA-N 418.491 4.856 30 1 HJEF Cc1nc(S)c(C#N)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587379709 ZQEZCVQBDBFDRS-NZQKXSOJSA-N 420.465 4.669 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc3ccccc3n2)N1 587775992 AVNYOKPMSIDIAZ-YDZGXFTCSA-N 413.290 4.694 30 1 HJEF C=CCc1c(O)ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1O 587823253 SXYMRSCXXGAJIT-BIBXISHDSA-N 406.295 4.526 30 1 HJEF COc1cccc2cc3c(nc12)[C@@H](c1ccc(Oc2ccc(C#N)cc2)nc1)NCC3 963060504 TVTCJSHNQWYJBG-XMMPIXPASA-N 408.461 4.537 30 1 HJEF CC1(C)C=Cc2c(c(C[C@H]3OC3(C)C)c3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1 14692084 OOBNHNJWONLAPI-GOSISDBHSA-N 420.461 4.775 30 1 HJEF biogenic CCOC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2cc(C=O)c(O)c([C@H](C)CC)c2)cc1 96924066 SXCXKBJSKSFRRE-MYGHVRAUSA-N 424.493 4.945 30 1 HJEF CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(/N=N\c2ccccc2)cc1)C(C)C 101086554 MEDIZBOJLLOEPZ-CGOVDPIQSA-N 422.529 4.586 30 1 HJEF CCCCCCCCCCCCSC1=CC(=O)N(CCC(=O)OC)[S@@]1=O 253676605 GZZCNCOHGPBJKE-AREMUKBSSA-N 403.610 4.551 30 1 HJEF CCOc1ccccc1[C@](N)(c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)C(F)(F)F 587093893 ZOSDAFLZZQPBIU-INIZCTEOSA-N 421.316 4.884 30 1 HJEF C=CCc1c(O)ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O 587823255 SXYMRSCXXGAJIT-PRWKNARSSA-N 406.295 4.526 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc2cccnc12 587896643 VPXYKAPXPLMNQL-UHFFFAOYSA-N 401.268 4.586 30 1 HJEF C=CCOc1cc(Cl)c([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1OCC 963612604 SUDAVEYXLCGWPF-QKFKETGDSA-N 417.933 4.944 30 1 HJEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]21C 34801278 SLDFOQSQCMALNO-LQLUEUMGSA-N 403.611 4.596 30 1 HJEF Cc1cc(NC(=O)c2ccco2)ccc1OC1CCN(Cc2ccc(C#N)cc2)CC1 45168088 OLIHPLLDDWBXRD-UHFFFAOYSA-N 415.493 4.755 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(Cl)cc2Cl)nc1N 587909336 PCNVYFXKADKYOK-UHFFFAOYSA-N 406.700 4.882 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(Br)cc(F)c(F)c1[N+](=O)[O-] 587915684 SNEMILVIVQYEEX-UHFFFAOYSA-N 402.578 4.697 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cc1I 587917435 IWHCJGSZUMRQKO-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(C#N)cc5)ccc34)cc2)CC1 1857566459 XDZJNYPGCGCVNA-UHFFFAOYSA-N 422.536 4.694 30 1 HJEF C=C1Oc2cc(OC)c(OC)cc2-c2c1oc1c3c(ccc1c2=O)O[C@H](C(=C)C)C3 2356683240 MOQZYKKXGOFEBJ-KRWDZBQOSA-N 404.418 4.720 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)C(=O)C[C@@H]12 3978197 SRWHWJLUDSYHLO-DHQATEERSA-N 422.521 4.987 30 3 HJEF in-vitro COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238734092 QRSIMILNWXMWQO-VDRDQGKZSA-N 400.559 4.903 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(C(F)(F)F)cc2)N1 587711047 FTUSSOPSBURDRW-QGHHPUGFSA-N 413.212 4.908 30 1 HJEF C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3cccc(F)c3c2=O)c1 1857598144 KLVMHCMCHBVFSP-BUHFOSPRSA-N 421.431 4.579 30 1 HJEF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(C#N)c1 13446402 LNWPIQUISKLPLO-OAQYLSRUSA-N 416.352 4.703 30 1 HJEF CCCCO/N=C/c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1 28384446 DOBZVHABUXEIIP-LHLOQNFPSA-N 424.545 4.724 30 1 HJEF Cc1c(CC=O)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12 28764327 RXIFVPVZUDLWDI-UHFFFAOYSA-N 415.280 4.515 30 1 HJEF C/C(=N\N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1)c1nc(-c2ccccc2)[nH]c1C 71341035 ZJZPAUSWARIVOH-BIHSOGFCSA-N 419.485 4.508 30 1 HJEF Cc1ccccc1COc1n[nH]c(=S)n1/N=C/c1c[nH]nc1-c1ccc(Cl)cc1 103278592 NTTHKTAJAYMIGE-FOKLQQMPSA-N 424.917 4.754 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CC[C@H](N)[C@@H](C)C2)ccc2[nH]ccc12 169317957 RPNJNSYKOCVWFK-DIOJSCINSA-N 414.557 4.559 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C(F)(F)F)nc1O 587914371 CCKMEXHAEPBFFM-UHFFFAOYSA-N 406.585 4.630 30 1 HJEF CCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 49757471 UBHZWOZWFUBYMX-UHFFFAOYSA-N 409.482 4.631 30 1 HJEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1cccc(C(=O)O)c1 62260371 OSMIWTQKPZDLCF-YEEPMTPTSA-N 416.517 4.729 30 1 HJEF CO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 71721246 FAGGXJIQQFFJPS-SIKLNZKXSA-N 420.500 4.514 30 1 HJEF N#C[C@@H](c1ccccc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73354723 QCXLVLODZDVWLM-IBGZPJMESA-N 403.844 4.893 30 1 HJEF C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C(C)C)[C@@H]2C)[C@@H](OC(=O)C=C(C)C)C1=O 238755399 LMKIKXBJEVOGLH-HDQBBZGBSA-N 416.558 4.960 30 1 HJEF CCc1c(C#N)c(S)nc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)CC(C)(C)C2 587411148 RJEDXTTUWFCJRS-QHCPKHFHSA-N 407.539 4.528 30 1 HJEF CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12 587644861 DXZOKYIMYZQOCQ-UHFFFAOYSA-N 402.222 4.542 30 1 HJEF Cc1sc2c(c1C)CCN[C@@]21CC(C)(C)CC(=O)/C1=C\Nc1ccc2c(c1)OCO2 963018165 FDRZBNMBCJTHOY-CNAUTRJHSA-N 424.566 4.820 30 1 HJEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@](OC(C)=O)(C(C)C)C=C3C(=O)C[C@H]21 2356447849 HFYZTKARGLZTCN-SKFMWMRISA-N 404.547 4.629 30 1 HJEF C=C(C)[C@H](O)Cc1cc(C=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 2356459792 ZDJNKVKJBADENN-HSZRJFAPSA-N 408.494 4.688 30 1 HJEF N#Cc1ccc(-c2ccc(OC[C@@H](CSc3ccccc3)N(O)C=O)cc2)cc1 29324309 PTWLELXABRMCEI-NRFANRHFSA-N 404.491 4.613 30 1 HJEF N#Cc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1 103300915 CBBYGXIYSDTEIH-UHFFFAOYSA-N 407.417 4.642 30 1 HJEF CCSc1sccc1[C@@H]1C2=C(CCCC2=O)N(c2cccnc2)C(=N)[C@@H]1C#N 169693084 GMNRHKVDTMPDAR-QAPCUYQASA-N 408.552 4.983 30 1 HJEF C=CCn1c(N=Nc2c(O)[nH]c3ccc(Br)cc23)nc2ccccc2c1=O 617960024 HYXYQCRTOFVABM-UHFFFAOYSA-N 424.258 4.947 30 1 HJEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2cnc3ccccc3n2)cc1)C1CCCCC1 13557852 YNCOFMIKOWLKMV-AQPAOHHBSA-N 419.481 4.917 30 1 HJEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1NCc1ccccc1 14944009 WGUIKGMVZBPELF-PZJWPPBQSA-N 418.846 4.664 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1C=C[C@@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312 102730919 ZXHLDNILIVGKPC-LEUMTQOWSA-N 422.521 4.795 30 1 HJEF CC(=O)O[C@H]1C/C(=C/C[C@@]2(C)[C@H](C)CC[C@]3(C)[C@@H]2CCC[C@@]32CO2)[C@H](OC(C)=O)O1 103291008 PUYSRPOTFNSFGW-FJWLITSKSA-N 420.546 4.513 30 1 HJEF C=CCc1cccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c12 586939480 USFOPZDCFRDRMF-SFHVURJKSA-N 403.935 4.620 30 1 HJEF COc1ccccc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339523 SBDNQGBUECKYIR-UPVQGACJSA-N 403.409 4.708 30 1 HJEF CCCCCn1c(S)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O 587918928 NRHGSDXKZSMBTI-UHFFFAOYSA-N 412.942 4.937 30 1 HJEF CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc(F)ccc2-n2c1nc1ccccc1c2=O 1772652058 ZDSLBIGNWMDNEX-UGKKDGFFSA-N 424.435 4.651 30 1 HJEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#CC(C)(C)C)c1ccc(C#N)cc1 13554071 XXNOXIHVPUERGU-RUZDIDTESA-N 408.505 4.867 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@@H](O)CO 43781194 SQYJRUFNBSYSAI-ICSRJNTNSA-N 400.556 4.533 30 1 HJEF COc1cc(C#N)ccc1OCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587731109 HIKPKWSPFAAMPC-SGTLLEGYSA-N 419.294 4.513 30 1 HJEF CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O 587881098 NFPIPXIUEQQEIV-UHFFFAOYSA-N 418.320 4.695 30 1 HJEF COc1ccc2c(c1)C(=O)/C(=C\c1ccc(N3CCN(c4ccccc4)CC3)cc1)C2 1772615164 VNRDEUYRILMNKR-XLNRJJMWSA-N 410.517 4.844 30 1 HJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 1857607793 WTTKUQUCHKDRFN-INIZCTEOSA-N 408.445 4.652 30 1 HJEF CCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@H]1C[C@@](C)(CC)OC1=O 2356698091 GFAHMHBIJAMPAY-AWRGLXIESA-N 405.579 4.757 30 1 HJEF CC(C)(O)C=CC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356786655 SGHBNSQYQUYLSA-RUZDIDTESA-N 422.477 4.581 30 1 HJEF COc1ccccc1/N=C(\O)c1csc([C@H](O)c2cccc(C(F)(F)F)c2)n1 82078873 IGAGKIRQNJOODN-MRXNPFEDSA-N 408.401 4.889 30 1 HJEF Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1C2=C(CC(C)(C)CC2=O)OC(=N)[C@@H]1C#N 169689413 WMLSJMWNYLNEBV-RDTXWAMCSA-N 408.889 4.708 30 1 HJEF C=C(C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)C[C@H](OC(C)=O)C(=C)CC[C@@H]12)OC(C)=O 238748197 LGNQVXMLCQBFIE-OVUYMFTPSA-N 406.563 4.730 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253692999 UKNLAUADKFJXMH-AMFHANJBSA-N 411.586 4.622 30 1 HJEF FC(F)(F)c1cc(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc(C(F)(F)F)c1 587110112 NTBZGUJCPDMJSP-UHFFFAOYSA-N 414.231 4.952 30 1 HJEF C=CCOc1cc(Cl)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587422507 QCPCYJNHDKDQAU-QRQCRPRQSA-N 400.858 4.801 30 1 HJEF N#Cc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513732 UJYGJLKPISARAW-HSZRJFAPSA-N 413.433 4.842 30 1 HJEF N#Cc1ccccc1Cn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578498 QXHFTALJEAYQOI-BVAGGSTKSA-N 422.440 4.817 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(O)ncc(Br)c1C(F)(F)F 587913790 HSLPMRZGNKOVBE-UHFFFAOYSA-N 406.585 4.630 30 1 HJEF COc1cccc2cc3c(nc12)[C@]1(NCC3)/C(=C/c2ccco2)C(=O)c2ccccc21 963031073 HCOCQMZLEVFZJV-MXGDOUBOSA-N 408.457 4.506 30 1 HJEF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(N(C)c2ccc(C#N)cc2)cc1 963610427 PNTDMGZEVSEEMY-QUGAMOGWSA-N 413.521 4.967 30 1 HJEF O=C(/C=C/c1ccc(F)cc1)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772592311 ACRNARYCQAUUPA-RMKNXTFCSA-N 412.424 4.759 30 1 HJEF C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4c5c([nH]c6ccccc56)C[C@]43C)C2=C[C@H]1O 2356718447 WHBHNFDFPCYJCA-DUVVCAOBSA-N 419.565 4.770 30 1 HJEF N#Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)c1 1489019 WGYQLHXWZFRDKB-UHFFFAOYSA-N 404.832 4.662 30 1 HJEF COc1c(C(=O)/C=C/c2cc(Br)cs2)c(O)c(OC)c2occc12 13560653 VASOZZCCIPIYAT-ONEGZZNKSA-N 409.257 4.876 30 1 HJEF CC[C@@H](NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 84605406 AWFIZJRPXRHSEA-NHCUHLMSSA-N 420.500 4.746 30 1 HJEF C=C1[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 238731752 HFWMKOLOEWLCQT-UFHFFBDBSA-N 422.562 4.759 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c([N+](=O)[O-])cccc2c1 587885617 AEXMCZWMHIAPAK-UHFFFAOYSA-N 413.260 4.765 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nc1C(F)(F)F 587891749 NCTFLECCAFEQBY-UHFFFAOYSA-N 421.633 4.771 30 1 HJEF Cc1cc2c(c(/C=N/Cc3ccccc3)c1)O[C@@]1(C=C2)Oc2ccccc2C(=O)N1C 6522160 NLTBEDIFHCLABG-RBABYGSYSA-N 410.473 4.838 30 1 HJEF O=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2Cl)c2ccccc2Cl)C1 13800033 MXRKURFFGXZFBG-OAHLLOKOSA-N 421.324 4.559 30 1 HJEF O=C(C[C@H](CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl)NO 103232252 XQHQHZCIBXCRJA-AWEZNQCLSA-N 400.277 4.761 30 1 HJEF O=S(=O)(c1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1)C(F)(F)F 587109925 XEYBUUUZJMZIPE-UHFFFAOYSA-N 412.286 4.681 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550757 YHSHLQDYZHHOGE-NFBKMPQASA-N 406.821 4.761 30 1 HJEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(Cl)cccc12 1857559748 MQXHAWLPMHLLET-YLJYHZDGSA-N 402.277 4.759 30 1 HJEF COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H]([C@@H](C)c3ccc(F)cc3)OCC4)cc12 1857567845 PZXMKCPRRHWSHY-FPTDNZKUSA-N 416.456 4.926 30 1 HJEF CCCCC[C@H](O)C#CC#CCCCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O 2356679265 MUKSIHVTSTWJND-SGNDLWITSA-N 404.591 4.759 30 1 HJEF CCCCCCC=CCCCC[C@@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 2356793702 HLSDUSVEZWWCOQ-REWPJTCUSA-N 406.519 4.538 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321 256315236 OQMUOVSEPOBWMK-FJWCTVGBSA-N 422.521 4.893 30 3 HJEF in-vitro CCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740810 MJQQOHTYGFQBLS-LJQANCHMSA-N 400.471 4.642 30 1 HJEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CO)cc1 45366073 BNTDWNVWYDBRAW-VKINHPFQSA-N 402.534 4.523 30 1 HJEF COc1cc(C(=O)/C=C/c2c(-c3cccs3)nc3ccccn23)cc(OC)c1OC 169328454 LDBZKFFBAQXGJK-MDZDMXLPSA-N 420.490 4.985 30 1 HJEF COC(=O)CCC(=O)OC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]3CC1)C2 238782249 MGYIBPCLTDVOCT-JUXBCFJSSA-N 416.558 4.631 30 1 HJEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1 587068550 AXFHUPCYKHVIKS-SSFHCAQBSA-N 409.280 4.769 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587711159 WBXBDRRGXSLQJP-XUOSJQGZSA-N 412.118 4.996 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccnc3ccccc23)N1 587778408 MWJKNXWSUFXMAI-ZXNZOMRRSA-N 413.290 4.694 30 1 HJEF N#CC[C@]1(c2ccc(Cl)c(Cl)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962773757 XMMCSMJUHFSYTP-FUHWJXTLSA-N 413.226 4.796 30 1 HJEF O=C(C[C@@]1(C(F)(F)F)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)C(F)(F)F 963119073 YYWPCHAWHQPGBR-FZMZJTMJSA-N 419.287 4.761 30 1 HJEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3cccs3)n2)cc1 1857550694 ADXCTYKCGLBHHD-UHFFFAOYSA-N 412.559 4.953 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@]312 2356483766 XFUBUZVUVBUANS-CTOWWCOOSA-N 410.554 4.879 30 1 HJEF COc1ccc(Br)cc1[C@@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2 3990162 UAZYGDJKTWMCTB-GOSISDBHSA-N 402.288 4.999 30 1 HJEF CC1=C2N(C)C[C@H]3[C@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 36188699 GZMHUKMSMHOGAI-MTUUQNGESA-N 400.607 4.548 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCCC(C)(C)O)=CC[C@@H]23)C[C@H](O)C[C@H]1O 40566032 PCJCCRSAFHXCNU-XPWXNLMRSA-N 416.602 4.614 30 1 HJEF CCCCCCCCCC[C@H](N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 64573101 TXTWPAPQHKRETD-QHCPKHFHSA-N 406.635 4.511 30 1 HJEF COc1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(C)cc4)nn3)c2)cc1O 71334099 YSPATDBHKHAGKU-XYOKQWHBSA-N 411.461 4.853 30 1 HJEF C=C1CCC=C(C)CC[C@@H]2C([C@@H](C[C@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 253666982 HYWGXXPXYSEUFQ-FUBOCBINSA-N 418.530 4.598 30 1 HJEF CC(C)(C)OC(=O)N1CCC([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587514392 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416.041 4.645 30 1 HJEF CC(C)CCOc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br 587187654 IKRFPKRWGDZGKM-UHFFFAOYSA-N 400.276 4.995 30 1 HJEF C[C@H](Oc1ccc(C#N)cc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341099 WNCAATNFCWCSLA-DSZWUSLFSA-N 417.436 4.988 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CCCCCN2)cc1 587883442 LLHYDIVUYCPBEO-QFIPXVFZSA-N 415.364 4.909 30 1 HJEF Cc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)nc(N2CCCCC2)n1 963209881 YTIGEHWAXJDZOX-FTJBHMTQSA-N 423.564 4.988 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1ccc3ccccc3c1)=CCC[C@@]1(C)O[C@@H]21 1857627627 GFILISQKSYOVOX-TUGCOKMYSA-N 418.489 4.752 30 1 HJEF CCC(=O)[C@@H](C)/C=C(\C)C1=C(C)C(=O)C(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C 14770897 WKECBESDKQBOQM-UAKQWYECSA-N 412.526 4.930 30 1 HJEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccccc2F)CC1)c1ccccc1 22927247 XIMAMELBNGODPH-AREMUKBSSA-N 423.576 4.720 30 1 HJEF O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@@H](S)CC1CCCCC1 29129064 DQYQHPUASSQDSB-VXKWHMMOSA-N 411.567 4.734 30 1 HJEF O=C(NO)[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12 95553336 YTIJYZSHKXQXQT-VWLOTQADSA-N 409.489 4.681 30 1 HJEF FC(F)(F)Oc1cccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12 587120663 SACREUCPLLKURJ-UHFFFAOYSA-N 404.192 4.889 30 1 HJEF C=CC(C)=CC[C@@]1(C)[C@@H]2CC(=O)C=C(COC(C)=O)[C@]2(COC(C)=O)CC[C@H]1C 2356571407 QHDZTMQWNIFZKY-TXCSNJEZSA-N 402.531 4.573 30 1 HJEF C/C(CC(=O)c1ccccc1)=N/[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 9618182 RMDJIMNZUHKLRF-PMVZMBLOSA-N 415.489 4.995 30 1 HJEF CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CO1 13815623 RNEBZYQTMRGXMQ-QHCPKHFHSA-N 424.474 4.850 30 1 HJEF C=C[C@]1(C)C[C@@](O)([C@H]2O[C@]2(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 85974038 DWOGRBCRLCTXJF-LIONHTAISA-N 410.510 4.920 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc([N+](=O)[O-])cc2)nc2ccnn12 169308818 FYEKUVZLJJCIGP-UHFFFAOYSA-N 400.398 4.662 30 1 HJEF Cc1ccc(-c2cc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c3cccc(Cl)c3n2)o1 587083304 NBTKFNJFEBCQQY-UHFFFAOYSA-N 411.812 4.533 30 1 HJEF COc1ccc([C@]2(C[C@H](C)C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587733542 OJUPMDPESDLVPJ-RXSFTSLZSA-N 417.322 4.924 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1 587906137 RXCUOKYHQKVQBD-UHFFFAOYSA-N 405.837 4.699 30 1 HJEF N#Cc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1 653739015 KFMWXNWQTJERRJ-ISKFKSNPSA-N 423.520 4.784 30 1 HJEF COc1cc(C#N)ccc1OCC[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961613421 HPBXBRWTAXLSRB-SFHVURJKSA-N 413.315 4.518 30 1 HJEF CCCCCC/C=C/c1c(C(=O)O)c(OC)cc2c1C(=O)c1c(O)cccc1C2=O 49946792 OJHBMMCXQCUMLG-CSKARUKUSA-N 408.450 4.858 30 1 HJEF CC(C)=CCO/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 138242341 UXSUTCIWJSAZBA-PXSMFMHBSA-N 413.558 4.880 30 1 HJEF C/C=C(\C)[C@]1(OC)C[C@H]2C3=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC3=C(Cl)C(=O)[C@@]2(C)O1 146705342 MNARQGUPBCVGOV-SXSABYTNSA-N 420.933 4.537 30 1 HJEF Fc1cc(C(F)(F)F)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587117280 BNCCDENXRAQBNN-UHFFFAOYSA-N 419.260 4.639 30 1 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4.791 30 1 HJEF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Br)cc(C#N)cc2[nH]1 587147075 DSBKUPPNJUHIKM-UHFFFAOYSA-N 414.213 4.543 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cnc(Cl)cc12 587889118 WAHZYQSZBICOBN-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF CCCCCCC[C@H](C(=O)O)[C@@H](O)c1cccc2nc3c(C(=O)OC)cccc3nc12 2356326648 XYORNYZVPHCJQE-JTSKRJEESA-N 424.497 4.664 30 1 HJEF NCCC1=C[C@H]([C@H](C=O)CCCCCCCC=CC[C@@H](CCCO)C(=O)O)CC1 2356746652 KDYZCXJAKKEXLH-ZRBLBEILSA-N 407.595 4.637 30 1 HJEF Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)C[C@H]3c1cccc(Cl)c1Cl 45321629 PRTAYUOEAFHVKL-VIFPVBQESA-N 403.294 4.840 30 1 HJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(OC)c1 104093051 DCVDNGLYHDJIIF-FIOICXDGSA-N 411.841 4.636 30 1 HJEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)c2c(F)cccc21 204984453 KDGPTLPOMGVKTI-XINNPMCZSA-N 414.524 4.681 30 1 HJEF COc1ccc([C@]2(C[C@H](C)C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587734986 UGXGIYWTSRMKHC-RXSFTSLZSA-N 417.322 4.924 30 1 HJEF O=C(O)CCCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885187 XMCGXBWBHWXRPT-UHFFFAOYSA-N 418.320 4.501 30 1 HJEF N#CC[C@@]1(c2c[nH]c3cccc(Cl)c23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962704774 DBYXJJWRZZVSOD-YLJYHZDGSA-N 417.818 4.624 30 1 HJEF Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C[C@@H]1C 13587301 ZWKIRZLOAJEGIY-KRWDZBQOSA-N 401.510 4.517 30 1 HJEF Cc1cc(C2=NNC(=O)C[C@H]2C)ccc1NC1=C(Cc2ccccc2)C(=O)CCC1 13587302 YFHMWXLBBIGFQY-QGZVFWFLSA-N 401.510 4.517 30 1 HJEF N#CCNC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1cnccc1-c1ccc(SCF)cc1 14972348 GJOBCXRHMCXBRY-QZTJIDSGSA-N 419.472 4.926 30 1 HJEF Cc1nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)nc(C)c1CCC#N 40866180 PRSPESWHXUCGRK-KRWDZBQOSA-N 407.326 4.635 30 1 HJEF C=C(C)[C@@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@@H](OC(=O)/C(C)=C/C)[C@H]1OC(=O)/C(C)=C/C 238766173 UDEUMDOZUGPOFS-HVQJYPFYSA-N 416.558 4.960 30 1 HJEF C[C@]1(c2ccccc2OCC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335557 KDORHPQBUAUKHO-LADGPHEKSA-N 403.409 4.708 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)SCc2ccccc2)N1 587847206 SPFBRFQGGFRJRR-QQGDVQBRSA-N 408.336 4.664 30 1 HJEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O)C[C@H]1C(=C)C 2356397089 GETBCYWUQYDOGR-VZGLXOSZSA-N 406.563 4.752 30 1 HJEF COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)OCc3ccccc3)cc2)c1 45336064 CXDPHTOQBGVOOE-GXDHUFHOSA-N 402.446 4.957 30 1 HJEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2cccc3cnccc23)c1 95591779 MGLLCDAARSVGLO-MRXNPFEDSA-N 423.520 4.582 30 1 HJEF in-vitro C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118934056 WOERMUCACCLPAD-FGZJLWPYSA-N 400.946 4.872 30 1 HJEF CC(C)CC[C@H](O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 253638175 NKCUCWKVCBHCJC-QOAAPYJTSA-N 402.575 4.708 30 1 HJEF CC[C@@H](C=CC(=O)CCc1cc(CCCOC)c(O)c(OC2CCCC2)c1)CCO 2356358529 QUNWGHNYFLHDHO-IBGZPJMESA-N 418.574 4.759 30 1 HJEF CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(C[C@@H]3OC3(C)C)c1)CC2=O 14780787 NTHBAQJPQOMDRE-VXKWHMMOSA-N 424.493 4.739 30 1 HJEF biogenic C/C(O)=N/S(=O)(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1 96935000 VBXZEFDIHTUPJH-UHFFFAOYSA-N 409.389 4.662 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)/C(=N\C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253699040 HPXVQAMDANSTIH-HWSVOEBJSA-N 401.639 4.836 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@@]321 299813318 OQMUOVSEPOBWMK-WEIWLNDJSA-N 422.521 4.893 30 1 HJEF COc1ccc(/C=C2\Oc3cc(OCCCN4CCCCC4)ccc3C2=O)cc1OC 299827203 NTEKLBSZQJYNCC-JLPGSUDCSA-N 423.509 4.575 30 1 HJEF CCOc1c(Cl)cc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877381 HPEJWFVELFZJLF-UHFFFAOYSA-N 424.711 4.568 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccco2)cc1 587884574 NLNXKBDIEPMVBW-UHFFFAOYSA-N 412.272 4.528 30 1 HJEF C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 12072851 SMLZILZYHLJNTR-FQEVSTJZSA-N 414.977 4.635 30 3 HJEF N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(Cl)cc3)CC2)c1 13443557 QPYSQIOCOXFUJE-UHFFFAOYSA-N 410.949 4.678 30 1 HJEF COC1=C2CC[C@H]3[C@@H]4CC[C@@](O)(Cc5ccccn5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 84706496 NVJYBCHARHYYSE-YGHXZMEYSA-N 409.570 4.861 30 1 HJEF CCc1nc(N2[C@H](C#N)[C@@H](c3ccccc3-c3ccccc3C)[C@H]2CO)sc1C 95869487 UITSKBFTJUEDFN-DNVJHFABSA-N 403.551 4.846 30 1 HJEF CC(C)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587887453 OBFZBXDBVFEXJL-UHFFFAOYSA-N 410.732 4.573 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(C(=O)O)cccc12 587888784 SGIFMWRLDKMVEC-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2cc(C#N)c[nH]2)(C(Cl)(Cl)Cl)N1 962947630 OADHBJSEJDIVFH-KPZWWZAWSA-N 407.732 4.906 30 1 HJEF CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1 1857594812 MZLRXFKOAWCNNY-UHFFFAOYSA-N 419.573 4.739 30 1 HJEF CC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1CC3=O 2356475702 MRUYIXAKXOAVNW-XXPBZLGDSA-N 412.570 4.888 30 1 HJEF CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356700573 UGTGGLOTLSAFLH-DXBALXSTSA-N 414.542 4.549 30 1 HJEF C=CC/C=C/Cc1csc(C(C)(C)[C@H](O)C/C=C/C(=C)CCNC(=O)OC)n1 5358086 WOVFSYAJXQSJES-DHWIWGPVSA-N 404.576 4.705 30 1 HJEF Cc1c(Nc2c(C#N)cncc2/C=C/CCCN2CCN(C)CC2)ccc2[nH]ccc12 45386328 LBDMJMNVJZNONC-GQCTYLIASA-N 414.557 4.527 30 1 HJEF CC#Cc1cncc(-c2cccc([C@]3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1 95575292 KQOKXSWNRISXBF-MHZLTWQESA-N 422.532 4.778 30 1 HJEF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587147436 MVWQSUDJPUQTBZ-UHFFFAOYSA-N 403.314 4.799 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2Cc2ccccc2C#N)N1 587753004 GXTWXJHYNMPXON-FPTDNZKUSA-N 424.317 4.933 30 1 HJEF N#Cc1cc(F)c([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(F)c1 962959768 QIHVJJMXYQCNBO-LJQANCHMSA-N 408.370 4.596 30 1 HJEF Cc1sc2c(c1C)CCN[C@]21CC(C)(C)CC(=O)/C1=C/Nc1ccc2c(c1)OCO2 963018170 FDRZBNMBCJTHOY-DTRCLPHYSA-N 424.566 4.820 30 1 HJEF Cc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)c3nc4ccccc4[nH]3)c2)cc1 1857757280 GULFCGISRBFDBW-SDNWHVSQSA-N 417.490 4.568 30 1 HJEF COc1ccc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(=O)NO)cc3)cc2)cc1 1911585547 DLQCQSHURGAKKI-DEOSSOPVSA-N 418.493 4.944 30 1 HJEF COC(=O)CCC(=O)OC[C@@]12CC[C@H]3[C@](CC[C@H]4C(C)(C)CCC[C@]43C)(C1)[C@@H]1O[C@H]12 2356389063 FTUIOVKKLXDJFM-MPHLRGMASA-N 418.574 4.663 30 1 HJEF CC1(C)C(=O)C(O)=C[C@@]2(C)C1=CC(=O)[C@@]1(C)C3=CC[C@@](O)(c4ccoc4)[C@]3(C)CC[C@H]21 2356537484 UJMKAKNNEZRXMV-NERPLSFCSA-N 422.521 4.786 30 1 HJEF O/N=C(\N[C@@H]1CCc2ccccc21)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72102707 LVZMRXLIZXSLTN-MRXNPFEDSA-N 417.362 4.843 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C#N)c2)(C(F)(F)F)N1 587710015 PWUDMHFVXGAGIP-QGHHPUGFSA-N 413.212 4.800 30 1 HJEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1OC(C)=O 2356441499 VELCYHJGXHSUIL-LTEPCVALSA-N 404.547 4.602 30 1 HJEF CSc1ccc(-c2cnccc2[C@@H]2CCC(F)(F)C[C@@H]2C(=O)NCC#N)cc1 28897943 AJRNJDJUBJKIPH-WMZOPIPTSA-N 401.482 4.629 30 1 HJEF C=C(C)[C@@H]1Cc2c(cc3oc4cc(O)c(OC)c(CC=C(C)C)c4c(=O)c3c2O)O1 62225488 AWFULCQUYOKYCM-INIZCTEOSA-N 408.450 4.754 30 1 HJEF biogenic,in-vivo C[n+]1c(C#CCOc2ccccc2Cl)cccc1C#CCOc1ccccc1Cl 95582973 GGBNSFYAKSLFKI-UHFFFAOYSA-N 423.319 4.679 30 1 HJEF O=C(/C=C/c1ccc(CNC23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1)NO 96907226 XRMIAXSVSCSHAA-XRZQSBLASA-N 402.538 4.585 30 1 HJEF C=CCc1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586959466 KYFMOIXBDMFGEZ-QIJUGHKUSA-N 421.566 4.986 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCC2)cc1Cl 587878698 PUTMKRRQZJDLKT-UHFFFAOYSA-N 421.755 4.957 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]321 685935981 OQMUOVSEPOBWMK-BBRRUKLCSA-N 422.521 4.893 30 1 HJEF biogenic,in-vitro CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(c3ccccc3)C2=O)cc1 1857552526 IHDQZGJDWCGSJU-VHVXKRGMSA-N 409.530 4.794 30 1 HJEF CCc1oc([C@H](C)[C@H](O)[C@H](C)C2=C(C)C(=O)[C@H](C)[C@@H]([C@@H](C)CC)O2)c(C)c(=O)c1C 2356828031 IROKAOGBCSMTHR-YMEOORJDSA-N 418.574 4.844 30 1 HJEF CC(=O)O[C@@H]1C/C(=C/C[C@]2(C)[C@@H]3CCC[C@@]4(CO4)[C@]3(C)CC[C@H]2C)[C@@H](OC(C)=O)O1 29400600 PUYSRPOTFNSFGW-NWIPJZAYSA-N 420.546 4.513 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36189549 AXPJMLFGPWGBER-ZVCMQJFSSA-N 400.607 4.547 30 1 HJEF CC(=O)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1 49113224 AMJXDVGSNMIOFV-WLRTZDKTSA-N 422.444 4.667 30 1 HJEF CCCOc1ccc(-n2c(O)cc(S/C(=N/c3ccc(F)cc3)NC)c2O)cc1 169690413 LODQOAWDNPXTHG-UHFFFAOYSA-N 415.490 4.816 30 1 HJEF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(F)c1 587144612 LZQKASBJGVKVDA-UHFFFAOYSA-N 406.804 4.963 30 1 HJEF CC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Cl)c1F 587894519 NEUGZKYTUABNLS-UHFFFAOYSA-N 412.675 4.699 30 1 HJEF Cc1nnc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587899174 VJBBRRXMBVDHBD-UHFFFAOYSA-N 416.333 4.531 30 1 HJEF N#Cc1cccc(Cl)c1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950897 DUEJNHIIDLDWHF-IBGZPJMESA-N 406.835 4.971 30 1 HJEF COC(=O)CCC(=O)OC[C@@]12C=C[C@@]3(CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]3CC1)C2 2356685952 MGYIBPCLTDVOCT-WQQXMJQNSA-N 416.558 4.631 30 1 HJEF CNC[C@H](C=CC(=O)O)CCC[C@H](CCCCC[C@@H](C)C=O)Cc1ccc(O)cc1 2356709259 VGRLFKWYENOWKK-GIWBLDEGSA-N 417.590 4.983 30 1 HJEF CO[C@@H]1CC[C@@H]2[C@H](O1)[C@@H]1O[C@@H]2C=C1/C=C/[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C 299811587 HXJHHFPCOVFABP-NELYKMRKSA-N 412.570 4.996 30 1 HJEF COC(=O)c1cc2nc(COc3ccc(C#N)cc3)[nH]c2c(F)c1Nc1ccccc1 587191114 PAAQLGAIHUGGDR-UHFFFAOYSA-N 416.412 4.683 30 1 HJEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529221 LRCHGYTZIAZCJN-QHCPKHFHSA-N 400.474 4.931 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)ccc2OCC#N)N1 587700652 VHYAVVYAZROAPM-YPMLDQLKSA-N 409.686 4.768 30 1 HJEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c[nH]c(=N)[nH]c-2n1 587965897 ZQKZSHFNZJXAHJ-JDNRXJNKSA-N 409.578 4.654 30 1 HJEF COc1ccc2c(c1)C[C@@H](C[C@@H]1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2=O 1772628358 DNSZEYFLEJCSEL-SIKLNZKXSA-N 401.506 4.867 30 1 HJEF COc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1 38192620 MSHURIRUBQBDCB-FRKPEAEDSA-N 420.368 4.702 30 1 HJEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1c(F)cc(F)cc1F)N2 45349076 ARAKNJLLWZHQBJ-IBGZPJMESA-N 408.782 4.995 30 1 HJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1 103544285 PRTRZFMXMKGCMQ-BYWLSZILSA-N 418.493 4.855 30 1 HJEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587114356 ZNCIPEYABXHSOT-SFHVURJKSA-N 406.795 4.506 30 1 HJEF N#CC[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328716 CBMBKHJUJAFDOS-GGAORHGYSA-N 409.363 4.978 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc(C#N)cc2)N1 587756160 RDHJOJVLPLVAGB-LRTDBIEQSA-N 410.290 4.874 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ccnc(Cl)c12 587898721 LNDXKSXXSBKNLO-UHFFFAOYSA-N 409.725 4.967 30 1 HJEF C=CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N/c1ccccc1 20076535 HVXSSVQRAQAGEP-HWWZFDGNSA-N 415.312 4.945 30 1 HJEF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CC#N)ccc21 28952168 KMDKHSIUBCHOQJ-UHFFFAOYSA-N 415.541 4.894 30 1 HJEF CC[C@H](NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 84605405 AWFIZJRPXRHSEA-LEWJYISDSA-N 420.500 4.746 30 1 HJEF N#Cc1cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2cc1C(F)(F)F 587006272 CGUPOGPHESVUDG-UHFFFAOYSA-N 406.165 4.759 30 1 HJEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)cc1[N+](=O)[O-] 587865579 BQQCDJLYMJSNSW-UHFFFAOYSA-N 402.332 4.737 30 1 HJEF C=C[C@]1(C)C[C@](O)([C@H]2O[C@]2(C)CCC=C(C)C)Oc2c1c(=O)oc1cccc(C)c21 14823599 DWOGRBCRLCTXJF-ZYQDXHPFSA-N 410.510 4.920 30 1 HJEF biogenic C=C1CCC[C@@H]2Nc3ccc(F)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 169346908 WJWDIJGNPFWQAT-SFTDATJTSA-N 420.937 4.620 30 1 HJEF CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Br)cc(C#N)cc3[nH]2)s1 587023983 YJPIRAQQGZMMIY-UHFFFAOYSA-N 420.292 4.668 30 1 HJEF N#Cc1ccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1F 587143133 LHCVBJMNFAVLNV-UHFFFAOYSA-N 400.129 4.902 30 1 HJEF C=CCn1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21 587759452 UCWJDLSGRAHABP-CWTRNNRKSA-N 400.295 4.748 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cscc1Br 587898308 FQXJVTBFBBUQEJ-UHFFFAOYSA-N 417.155 4.722 30 1 HJEF CCC/C(C)=C/C=C(\C)C(=O)[C@@H]1C(=O)C=C([C@H](C)CCCC=NC(=O)OC)OC1=O 685933130 LTDLIPXLSBMTFP-IEFIFUALSA-N 417.502 4.518 30 1 HJEF in-vivo CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C(=O)C=Cc1ccccc12 961751122 RBIZEQYHGYDTEP-AREMUKBSSA-N 416.521 4.677 30 1 HJEF C#Cc1ccc([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963853975 KWTMGEWGUNMMHP-RLWLMLJZSA-N 419.521 4.876 30 1 HJEF C=C1[C@H]2C[C@H](O)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@](C)([C@@H](OC(=O)CC)C2)[C@@H]13 2356481670 XTMOFLWTKKKLJA-KHSUQLDBSA-N 418.574 4.586 30 1 HJEF CCOc1cc(OCC)c(/C=C/C(=O)c2c(OC)cccc2OC)c(OCC)c1 29053293 ZENTZXGFZHRONN-OUKQBFOZSA-N 400.471 4.796 30 1 HJEF COc1ccc(C2=C(NC(=O)c3ccccc3Cl)C(=O)c3ccccc3C2=O)cc1 40422152 GXLPVLXXICNTBK-UHFFFAOYSA-N 417.848 4.569 30 1 HJEF CCCCCCCCC(=O)C[C@@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O 42850801 FVKQQBYLKYVOGQ-RUZDIDTESA-N 404.510 4.645 30 1 HJEF biogenic CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2)c2cccc(OC)c12 102053767 KDZNDEJWZPNHEE-ODLFYWEKSA-N 413.857 4.539 30 1 HJEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)CCc1c[nH]c2ccccc12 103202694 RXQHPRVONWFWQO-UOHXZLHFSA-N 421.537 4.956 30 1 HJEF N#Cc1nc(Cl)cc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c12 586958184 DVMPGFYGGBOEKC-NDEPHWFRSA-N 406.898 4.521 30 1 HJEF CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880489 NYTCHLHVNXYWAV-UHFFFAOYSA-N 408.712 4.950 30 1 HJEF COC(=O)[C@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356307521 ZNLPDEMJRKLCNE-GCVMMNNYSA-N 402.575 4.695 30 1 HJEF C=CCOc1c(OC)cc([C@@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 13374380 NYBBAADJGSCXPS-HNNXBMFYSA-N 402.487 4.641 30 1 HJEF biogenic COC(=O)[C@@H]1[C@@H](c2ccc(C#CCCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 195424877 HXDZQIWCTXMQLS-BKKFENPESA-N 401.550 4.800 30 1 HJEF N#CC[C@]1(c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330282 BHCPROCOWGVJPM-FYYLOGMGSA-N 418.380 4.608 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c[nH]c3ccc(Br)cc13)O2 587374616 ZKEHRKGRQOGQFP-FQEVSTJZSA-N 410.271 4.595 30 1 HJEF CC(=O)C1=CN(Cc2ccccc2C)C=C[C@@H]1C[C@@H]1Cc2cc3c(cc2C1=O)OCO3 1772611992 HGNCFUVNDTUKIL-WIYYLYMNSA-N 415.489 4.587 30 1 HJEF COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1 45303261 URZDGEHOFYAGTE-UHFFFAOYSA-N 405.461 4.991 30 1 HJEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)Nc1ccccc1F 95871653 HTKASAPXPQVWFB-VJBWXMMDSA-N 405.473 4.667 30 1 HJEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)CCc4c[nH]c5ccccc45)[C@@H]3C[C@H]12 103202697 RXQHPRVONWFWQO-JFJFFXPRSA-N 421.537 4.956 30 1 HJEF CCCC1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O 103547065 KSETWVLTQSVYLP-UHFFFAOYSA-N 418.486 4.622 30 1 HJEF biogenic,in-vitro COc1cc(C#N)ccc1OCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587731715 JLKFXUMMMYLXFQ-LRDDRELGSA-N 419.294 4.513 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cccc(CNc2ccc(C(=O)O)cc2)c1O 587900819 VBYIBSRVZCGVQH-UHFFFAOYSA-N 407.853 4.764 30 1 HJEF CCOC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)cc(C(F)(F)F)c2n1 587915462 VNIFVXLDJYTVSQ-UHFFFAOYSA-N 422.790 4.592 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(I)c(F)cc1F 587917902 VDKMGHOZPBJYIR-UHFFFAOYSA-N 404.581 4.631 30 1 HJEF CC(=O)c1cccc(NC(=O)[C@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)c1 1857590764 HMLDOYMBDFUOLT-CQSZACIVSA-N 406.873 4.553 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356381270 GKUUGJSKENHZEX-KZTDQWPFSA-N 406.563 4.892 30 1 HJEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](OC(C)=O)(CC(C)=C[C@H](OC(C)=O)C1)OC3=O 2356575362 KMGLUZHXMROETR-XLNZFTOWSA-N 416.514 4.544 30 1 HJEF C=CC(C)(C)[C@@]12CCN(C)[C@H]1Nc1cc(Br)c(Br)cc12 2356668876 FFJCLGDTESJQRJ-GDBMZVCRSA-N 400.158 4.749 30 1 HJEF C=CC(C)(C)[C@]12CC(=O)N(C)[C@H]1N(CC=C(C)C)c1cc(Br)ccc12 15217240 KZILSQFDRARYBL-FPOVZHCZSA-N 403.364 4.874 30 1 HJEF biogenic N#Cc1ccc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCCCC2)cc1 82159507 NZDGMMZOJHVBNT-UHFFFAOYSA-N 403.530 4.634 30 1 HJEF CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2ccc(-c3cccs3)nc2)c1 96901599 VSTCTLPTEFNPSS-CVKSISIWSA-N 417.494 4.619 30 1 HJEF N#Cc1cccc([C@H](O)[C@H]2CN(CCC3CCCCC3)CC[C@@]2(O)c2ccccc2)c1 169293969 GLCXXEHCENDWDU-KWXIBIRDSA-N 418.581 4.772 30 1 HJEF C/C=C(/C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C\[C@@H](C)CC)OC=C3[C@H]12 238765158 GFTHCZMPYKVNIC-WUEHWFNWSA-N 416.901 4.546 30 1 HJEF Cc1nn(Cc2ccc(C(=O)c3coc4cc(C#N)ccc34)o2)c(C)c1Br 587279658 ZHKYPJKUAQFERU-UHFFFAOYSA-N 424.254 4.753 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1N1CCCC1 587879926 KZWYYYDMDOFFEG-UHFFFAOYSA-N 421.755 4.957 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccc(Cl)nc12 587888602 KCYDWJDRKIGGGA-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Br)nc1C 587910789 SEYKQRDRIZIDMX-UHFFFAOYSA-N 415.512 4.977 30 1 HJEF CC(=O)C1=CC[C@@H](c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1 35817098 RPWWAFAAGSYAJV-DEOSSOPVSA-N 405.519 4.799 30 3 HJEF CCN(CC)CC#CCCC1([C@]2(O)CCCc3ccccc32)SCCCS1 13821785 VUZYWFZNXIWABX-QFIPXVFZSA-N 403.657 4.902 30 1 HJEF CC[C@@H](NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 84603351 QKBHUOCFQAXIBG-NHCUHLMSSA-N 419.516 4.779 30 1 HJEF N#Cc1ccc(CN2CC[C@@H](Oc3ccc(NC(=O)c4cccs4)cc3)C2)cc1 84835286 HNJWVUFNADSGBY-OAQYLSRUSA-N 403.507 4.525 30 1 HJEF C=CCN1[C@@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(O)c1)C2 100999434 CTOJVPYBNUXNKO-DHIUTWEWSA-N 402.538 4.757 30 1 HJEF CCOP(=O)(OCC)[C@](c1cc(C)c(N)c(C)c1)(C(C#N)C#N)C(F)(F)F 103950848 BNIUFDXVXBYZJJ-MRXNPFEDSA-N 403.341 4.573 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1 587018774 OTNXSYIHCKGJLX-UHFFFAOYSA-N 408.870 4.573 30 1 HJEF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(C#N)c(F)c5)[nH]c4c3)o2)cc1 587143401 QPSBLRCZVVVEBQ-UHFFFAOYSA-N 411.396 4.966 30 1 HJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(Cc1ccc(F)c(F)c1)C(=O)O 963195107 OMFZLYLRKPOMRI-ILBGXUMGSA-N 418.443 4.610 30 1 HJEF CC(C)=CCc1cc(C=CC(=O)c2cc3c(cc2O)O[C@H](C(C)(C)O)C3)ccc1O 2356446438 JZBLMRCGMUTLPS-DEOSSOPVSA-N 408.494 4.577 30 1 HJEF C=C(C)[C@H](O)Cc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 14637350 LHXAMRZXSXXVSB-QQRRWSATSA-N 408.494 4.688 30 1 HJEF C[C@@](O)(CSc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28088003 PBJVXVKSDPIRRG-QGZVFWFLSA-N 414.836 4.712 30 1 HJEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 103995651 MTRVZFCMGHLCSH-XXBRTLJISA-N 415.511 4.520 30 1 HJEF C[C@H]1C[C@@H]2O[C@@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]42C)N3C1 255271318 UGAJCJIZYPKGTJ-DZKZUQQGSA-N 407.598 4.976 30 1 HJEF CC(C)CC(=O)OC[C@]1(C)CCC[C@@]2(C)C3=C(O)C(=O)C(C(C)C)=CC3=CC(=O)[C@@H]12 2356489855 MNIZEYGCJIJODY-SDHOMARFSA-N 414.542 4.875 30 1 HJEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](\[O-])Cc1ccccc1 101118757 IZTWFXHORIFBSE-IMVLJIQESA-N 413.473 4.573 30 1 HJEF CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)/C=C/c2ccc(C)cc2)C1 253639321 DFRWCVQTQOYPCP-OHTMYXNTSA-N 404.574 4.817 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2c1 586961666 XLNCZRPFXQJMPC-DEOSSOPVSA-N 422.735 4.591 30 1 HJEF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587112334 FVMZMBCBAUMWKL-JTQLQIEISA-N 424.295 4.873 30 1 HJEF CCCc1c(O)ccc2c1O[C@@H](C(C)(C)C1=CC(=O)c3ccccc3C1=O)CC2=O 587479476 IKEONJLXNBKZAN-JOCHJYFZSA-N 404.462 4.710 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc3ncccc3c2)N1 587776413 CGDXYZKFUPAGFV-LRTDBIEQSA-N 410.290 4.828 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CCOC(=O)CCC(=O)O 2356419485 UNLBVDZKMBYCGV-CVKIWWORSA-N 420.546 4.984 30 1 HJEF Cc1cc(O)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1 45290364 NYMSKXKUEPSGPV-UHFFFAOYSA-N 409.493 4.883 30 1 HJEF CC(C)COc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Br 587191904 ZDACLNRKIPWYON-UHFFFAOYSA-N 400.276 4.811 30 1 HJEF N#Cc1cccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587579586 VDCGYAKBNJSCNP-RCZVLFRGSA-N 408.413 4.757 30 1 HJEF COc1cc(C#N)ccc1OCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587731098 HIKPKWSPFAAMPC-KPZWWZAWSA-N 419.294 4.513 30 1 HJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@H](OC)CC[C@@](C)(OC(=O)CCC)[C@H]2O1 2356583351 RLHZUGQVTXPBPI-YOFYKTABSA-N 422.606 4.660 30 1 HJEF C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1 14962530 KYCYRGUYNYCBAH-QFIPXVFZSA-N 418.500 4.708 30 1 HJEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C#N)c1ccc(Br)cc1)CC2=O 587457509 JGCGOGIHTBMNHY-QFBILLFUSA-N 400.272 4.748 30 1 HJEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c[nH]nc12 587887002 ZEDZQDFUHFIZFZ-UHFFFAOYSA-N 400.309 4.704 30 1 HJEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F 587893025 KEHSLFPSJBTSEF-UHFFFAOYSA-N 400.664 4.505 30 1 HJEF CCCC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894551 OHNKVTKJZUTBMM-UHFFFAOYSA-N 406.284 4.826 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(O)c(C(=O)O)cc(Br)c1Cl 587899687 HOEVJLNHQFJPSG-UHFFFAOYSA-N 416.054 4.568 30 1 HJEF CC=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@@](O)(CC(C)C)NC1=O 2356552824 DNVVVGHIEYBFCF-JSVHRPEPSA-N 413.602 4.947 30 1 HJEF C/C(O)=N\CC/N=C(\O)[C@@H]1Cc2c(-c3ccccc3Oc3ccccc3)ccnc2O1 61906201 KSOOTLNJDJRIEF-QFIPXVFZSA-N 417.465 4.777 30 3 HJEF CCCCCCCCNS(=O)(=O)/C=C/c1ccccc1CNC(=O)OC(C)(C)C 96020298 IQUHJGYUHTUBPQ-BMRADRMJSA-N 424.607 4.962 30 3 HJEF Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1 84738676 YVNIRHOSELPYAW-UHFFFAOYSA-N 423.505 4.707 30 1 HJEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@]54[C@@]3(C)C=C[C@@H]12 102730914 ZXHLDNILIVGKPC-RAGPJNRVSA-N 422.521 4.795 30 1 HJEF CCCCCCN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 144572001 XOUVZYDLSXMSON-VAWYXSNFSA-N 400.567 4.553 30 1 HJEF CC1=C(C[C@]2(c3ccco3)NCCc3ccc(F)c(C)c32)C(=O)c2ccccc2C1=O 962149384 VSTVOBUDUQBAOR-AREMUKBSSA-N 415.464 4.902 30 1 HJEF Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccncc2)ccc1C#N 13780344 DWRDDFDMTNOIAR-JOCHJYFZSA-N 402.450 4.826 30 1 HJEF CC(C)N1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O 43074769 IWKDSKQEBMNILM-SFHVURJKSA-N 402.325 4.881 30 1 HJEF CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 101063303 FJFHOUORJSHHRE-GRSHGNNSSA-N 401.821 4.513 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc([N+](=O)[O-])cc2)cn2ccnc12 219795257 OLRWAINCMHMOHY-UHFFFAOYSA-N 400.398 4.662 30 1 HJEF C/C=C(/C)C(=O)OC[C@]1(C)[C@@H](OC(=O)/C(C)=C\C)CC[C@]2(C)[C@H]3C(C)=CC(=O)[C@@H]2[C@H]31 238782982 KEPKGJWATDOQML-OLRMTSJHSA-N 414.542 4.571 30 1 HJEF N#CC[C@@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554336 HWYMVWBZEACYME-XXBNENTESA-N 423.371 4.764 30 1 HJEF COc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(C)nc12 587887786 AJSNGPSWENWIAE-UHFFFAOYSA-N 413.304 4.569 30 1 HJEF C[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962898956 NGUKBQZWWADMAG-WMLDXEAASA-N 421.312 4.726 30 1 HJEF COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(N=[N+]=[N-])cc3)n2)c1 1772584368 IMXDQRSAJHCBIT-UHFFFAOYSA-N 412.413 4.532 30 1 HJEF CCCCN=C1NC[C@@]2(CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 1857638590 NQNRASIBRLVSNY-VZFJJVMASA-N 402.623 4.905 30 1 HJEF O=C1C[C@@H](c2ccccc2)CC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2 61944523 MTBUYAIXSCJZNI-KRWDZBQOSA-N 412.493 4.913 30 3 HJEF COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC(C)C)c(OC)c3)c2cc1OC 3832347 VUYUIBDAEXWBGN-UHFFFAOYSA-N 423.469 4.672 30 1 HJEF CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CCCN=C(N)N)CC3)s2)s1 85592367 OCSADTDHOPJTLJ-UHFFFAOYSA-N 413.612 4.891 30 1 HJEF biogenic,in-vitro COc1ccc(Oc2cccc([C@H]3NC(=S)NC4=C3C(=O)c3ccccc34)c2)cc1 101466697 TXPGGPGYHNTFCB-OAQYLSRUSA-N 414.486 4.614 30 1 HJEF CCCCCCC[C@@]1(c2ncco2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962649612 YAQYGCNVWMFWBS-LOSJGSFVSA-N 421.541 4.926 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@](C)(CCC2=CC(=O)OC2)[C@H]1C 2356551207 URRSOXWGRAMYOW-QGPOZFHTSA-N 416.558 4.748 30 1 HJEF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 5579424 SSYUTLIESGYZOX-RIYZIHGNSA-N 422.462 4.600 30 1 HJEF CC[C@@H](C)CO/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 28012383 JVCGORQOXXSIEI-DNKOCHBZSA-N 415.574 4.960 30 1 HJEF C[C@@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(C#N)cc1 28369358 QHEYRSYAQFNEQH-OAHLLOKOSA-N 418.497 4.997 30 1 HJEF CCCCCCCn1nnc([C@H](NC(=O)c2c(C)cccc2C)c2ccccc2)n1 36349862 QDSGDYQOLVQMJO-JOCHJYFZSA-N 405.546 4.780 30 1 HJEF CC1(C)CC(=O)C2=C(C1)NC(c1ncccc1F)=N[C@@H]2c1ccc(F)cc1Cl 45388917 KQSHALJUUXCZIM-GOSISDBHSA-N 401.844 4.748 30 1 HJEF Cc1ccc2c([C@]3(CC#N)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1 587589675 PKRSDABLCYCUFW-RDGATRHJSA-N 410.429 4.953 30 1 HJEF Cc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878121 NWRGPYZUKBJPIL-UHFFFAOYSA-N 411.126 4.775 30 1 HJEF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CC#N 587338048 PJVDWEPTYCMRJH-ILBGXUMGSA-N 417.436 4.880 30 1 HJEF C=CCOc1cccc(O)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587801678 MZLLBKFCCFEOMI-ODXCJYRJSA-N 406.295 4.656 30 1 HJEF O=C1CCCC2=C1[C@@]1(CC[C@@H](c3ccccc3)C1)N=C(Nc1nc3ccccc3o1)N2 64705082 ZTDGEOKLORROMI-NSYGIPOTSA-N 412.493 4.913 30 1 HJEF N#Cc1cc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1 139062925 UTVCZJQBGKIIEM-UHFFFAOYSA-N 417.428 4.915 30 1 HJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(Br)c1)CC2=O 587459608 YLKIJRUYZDWVAL-FQEVSTJZSA-N 400.272 4.882 30 1 HJEF N#CC[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554326 HWYMVWBZEACYME-AUSIDOKSSA-N 423.371 4.764 30 1 HJEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2cccc(Cl)c12 1857590577 DTSDHNHEDNKVEX-UZLBHIALSA-N 402.277 4.759 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC(=O)[C@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356520133 BAMHPKTZTBFUOH-BMXIHEOUSA-N 408.538 4.847 30 1 HJEF COc1ccc(C#Cc2ccccc2)c(C[C@H](C)NCCc2ccc([N+](=O)[O-])cc2)c1 27719112 GCQWEXYBVHVXCG-FQEVSTJZSA-N 414.505 4.767 30 1 HJEF C=C(C)CCC[C@]1(C)C2=C(CC[C@H]1C)[C@]1(C)CC[C@H]2[C@@](O)(C2=CC(=O)O[C@@H]2O)C1 28826873 YGALYQIVVXZQJN-UFAJELTNSA-N 400.559 4.818 30 1 HJEF FC(F)(F)c1cc([C@@H]2O[C@H]2[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 29552730 ULQXWFRAVJRTJG-XMTFNYHQSA-N 417.349 4.894 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791594 QBLPQGCPHVNTFS-HNDNRCAWSA-N 418.618 4.549 30 1 HJEF C[C@H](NS(=O)(=O)C(C)(C)C)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 40896941 YHSVWWIRWSQOCO-YWZLYKJASA-N 404.963 4.644 30 1 HJEF Cc1ccc(Oc2ncccc2/C(=N/O)NCc2cc(F)ccc2F)c2c1CCC2 72184736 VMGWTGLBLVBNAX-UHFFFAOYSA-N 409.436 4.875 30 1 HJEF CN(C)CC/N=C(\O)c1cccc(-c2cnc3ccc(-c4cccc(Cl)c4)nn23)c1 82082126 VVUQIMDEXCZKER-UHFFFAOYSA-N 419.916 4.583 30 1 HJEF CCOC(=O)[C@@]1([C@H](C#N)c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587497560 BLUZMTZNJRSQOY-YKSBVNFPSA-N 423.896 4.793 30 1 HJEF C=CCc1c(O)ccc2c1[C@]1(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587832004 IVYUBVGKBKLLEU-LAJNKCICSA-N 402.307 4.746 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccc3cccnc3c2n1 587888887 CLCLPJBVNHXGIA-UHFFFAOYSA-N 420.299 4.800 30 1 HJEF C[C@]1(CN2Cc3ccccc3C2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189102 CAJOWEJIBLIOKI-BDYUSTAISA-N 407.517 4.681 30 1 HJEF N#Cc1cccc2c(O[C@H]3CC[C@H](NC(=O)c4ccc(F)c(F)c4)CC3)ccnc12 1772617727 PLHTVJLVFPNJAL-QAQDUYKDSA-N 407.420 4.505 30 1 HJEF CC(C)=CCC[C@](C)(O)[C@@H]1Cc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)O1 2356580895 DNUMCRGNEMNOKV-ZCYQVOJMSA-N 408.494 4.795 30 1 HJEF C=C1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1C[C@H](O)C1=CC(=O)O[C@H]1O 40405881 LWTIZOHDKCIZPP-ROEHWSGWSA-N 402.575 4.754 30 1 HJEF CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C 103100518 AQRLTVSUAUFMHY-RUAZDLNTSA-N 416.558 4.794 30 1 HJEF O=C(/C=C/c1ccc(/C=C(/C(=O)Nc2ccc(F)cc2)c2ccc(F)cc2)cc1)NO 653692806 KSXWEAWSGZILNR-FOOHTXQRSA-N 420.415 4.663 30 1 HJEF Cc1c(F)ccc2c1[C@@](CCc1ccccc1)(c1ccccc1OC[C@H]1CO1)NCC2 962093724 RAXPFHTVQJSCOK-AJTFRIOCSA-N 417.524 4.934 30 1 HJEF COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)cc1 103187147 SZMQZRWYGQHNSW-ROBZNLLGSA-N 417.490 4.560 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(C(=O)O)ccc2c1 587885679 BGKBFBBRPOQFCX-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)c(F)c2)cc1 653700801 MGSPWPZDAXFOAD-UHFFFAOYSA-N 405.448 4.944 30 1 HJEF CC(=O)Oc1ccccc1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc(C#N)cc1 1857764975 GVFXTRIOHBEGEJ-CCEZHUSRSA-N 411.413 4.599 30 1 HJEF CCCCCCCC=CCC=CC=C[C@H](O)CC(=O)N[C@@H]1C[C@@](C)(CC)OC1=O 2356698094 GFAHMHBIJAMPAY-YZUZCNPQSA-N 405.579 4.757 30 1 HJEF CCc1nc2c(OCc3ccc(C#N)cc3)cccn2c1N(C)C(=O)c1ccc(C)cc1 61906204 IGDLOQWBCFAYGS-UHFFFAOYSA-N 424.504 4.932 30 3 HJEF C[C@H](OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)C 68576051 UAEUEGWJLABTNU-YLWLKBPMSA-N 414.211 4.999 30 1 HJEF biogenic Cc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F 71317326 LNKSNBFWJIBVSE-FQEVSTJZSA-N 405.485 4.941 30 1 HJEF O=C1C(Nc2ccc(-c3ccc(O)cc3)cc2)=C(Br)C(=O)c2ncccc21 103004917 JCPWXXYWXRDDKE-UHFFFAOYSA-N 421.250 4.552 30 1 HJEF Fc1cnc(Cl)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c12 587091191 HHMVXSIZNXHUKN-UHFFFAOYSA-N 414.668 4.772 30 1 HJEF CC(C)COc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br 587189500 BIGOGVOUOYVEGG-UHFFFAOYSA-N 402.292 4.911 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc3ncccc3c2)N1 587779954 WYSAPBGPIUDIMI-ASSNKEHSSA-N 410.290 4.828 30 1 HJEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1O 587804128 BAKXHJIZYXZYEO-JEOXALJRSA-N 406.295 4.655 30 1 HJEF C[C@@H]1C[C@@H]2O[C@]23[C@H](C)[C@@H]2[C@H](C[C@@H]4[C@@H]5CCC6=CC(=O)C=C[C@@]6(C)C5=CC[C@@]24C)N3C1 2356494900 WMTRIRCBLPHXBU-WAVKIXNFSA-N 405.582 4.896 30 1 HJEF CCCCCCCCCC(=O)C[C@@H]1C2=COC(C[C@H](C)O)=CC2=CC(=O)[C@@]1(C)O 2356722583 KWLPMOKGFOGTQX-YJGRUCBDSA-N 404.547 4.532 30 1 HJEF CCOC(=O)c1sc(N(Cc2nc(-c3ccccc3)oc2C)C(C)=O)c(C#N)c1C 20386066 OEPHCYJJSOJLPI-UHFFFAOYSA-N 423.494 4.621 30 1 HJEF COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cccc(C#N)c4)c3oc2c1OC 96933379 NOGGTRNBMYEUKH-UHFFFAOYSA-N 417.417 4.519 30 1 HJEF COc1cc(/C(=N/C(=O)OC(C)(C)C)c2ccc3c(ccn3C)c2)cc(OC)c1OC 101637361 BPOYLVMEMKVAQC-NJNXFGOHSA-N 424.497 4.977 30 1 HJEF O=C(O)c1ccc(C(=O)OCC#CCSc2cnc3ccccc3c2Cl)cc1 103276116 HBTKZTSMTKCNQM-UHFFFAOYSA-N 411.866 4.539 30 1 HJEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Br)c(C#N)c1)CC2=O 587457007 UIYHINIHNWABLN-FQEVSTJZSA-N 400.272 4.859 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1C1CCCCC1 587880550 QVNQDVIKPLFYRF-UHFFFAOYSA-N 402.325 4.542 30 1 HJEF Cc1ccc(Cn2cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)nn2)cc1 963194069 SLRKZHICLYFNKL-SXOMAYOGSA-N 419.532 4.847 30 1 HJEF C=C(C(=O)c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] 299854776 ANTWXXUGENFRIX-HSZRJFAPSA-N 417.417 4.941 30 1 HJEF C=CCc1cccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12 586957707 ASTMLLMMIAMHTG-XMMPIXPASA-N 403.345 4.794 30 1 HJEF N#CC[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554332 HWYMVWBZEACYME-WMZHIEFXSA-N 423.371 4.764 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(C(F)(F)F)c1 587892008 VLRMLQXLAKNXIR-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF COC(=O)/C=C/c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F 587915467 VQLFPBZEFLTISH-UXBLZVDNSA-N 410.775 4.833 30 1 HJEF COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3Cl)C2=O)c1Cl 653737408 QNJVASMRVBPKFS-KAVGSWPWSA-N 404.293 4.650 30 1 HJEF COC1=CC(=O)c2ccccc2[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963194766 UFOXCNAEHJLOGY-SHQCIBLASA-N 406.485 4.780 30 1 HJEF C=C(C(=O)O)[C@@H]1CC[C@H](CC[C@H](O)[C@@](C)(O)CCC=C(C)CCC=C(C)C)CO1 2356629440 DRVOADYVGBHVDL-VCHRRKICSA-N 408.579 4.787 30 1 HJEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1CN1CCCCC1 28896946 KOJJPXYKCCJAKZ-ZHACJKMWSA-N 415.917 4.945 30 1 HJEF CCC(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574886 GXSNGXONZOXJON-UHFFFAOYSA-N 404.179 4.777 30 1 HJEF biogenic CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@@H](C)CC)nc2-c2ccc(C#N)cc2)C1 82158590 WFYFZLMSYMZSGX-KSZLIROESA-N 405.546 4.876 30 1 HJEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@H]2C[C@H]1OC(C)=O 238776447 IFSVDRCNVACXNB-LBYRQTAISA-N 406.563 4.826 30 1 HJEF CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C\OC(=O)C=C(C)C 263636432 FUJYXGPHSQJMJL-PAMQEYNWSA-N 416.558 4.865 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccnc3ccccc23)N1 587780283 ZVVMMVNPSYNVPC-FFUDGTDTSA-N 413.290 4.694 30 1 HJEF COc1ccc(Cl)cc1C#CC1=C(Br)[C@H](c2ccccc2)OC1=O 587912856 ZWRVELYLOCXGAX-SFHVURJKSA-N 403.659 4.647 30 1 HJEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 2356824193 GTHPUDUCLLCPLT-UHFFFAOYSA-N 414.064 4.650 30 1 HJEF O=C1CCCC2=C1[C@@]1(CC[C@H](c3ccccc3)C1)N=C(Nc1nc3ccccc3o1)N2 64705083 ZTDGEOKLORROMI-GKVSMKOHSA-N 412.493 4.913 30 1 HJEF O=C1CCCC(Nc2ccc(Cl)cc2)=C1S(=O)(=O)Nc1ccc(Cl)cc1 103188589 UWDWTIFIZLHYNG-UHFFFAOYSA-N 411.310 4.812 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccccc2C#N)N1 587758475 XRWOMXFSYSXPIS-ASSNKEHSSA-N 410.290 4.874 30 1 HJEF O=Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2s1 587899090 RVMPLQYYWOCAPN-UHFFFAOYSA-N 402.302 4.731 30 1 HJEF O=C([C@@H]1Cc2ccccc2[C@H](c2ccc(OC(F)(F)C(F)F)cc2)N1)C(F)(F)F 962728110 CJMWTWBUCJCMDV-GJZGRUSLSA-N 421.312 4.658 30 1 HJEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 26386109 SLDFOQSQCMALNO-APRBEDSLSA-N 403.611 4.596 30 1 HJEF CCCCCCCCOc1cc2nc(COCC(=O)O)[nH]c2cc1Br 587563495 RLACEORUTDFZSY-UHFFFAOYSA-N 413.312 4.666 30 1 HJEF O=C(/C=C/c1ccccc1F)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 1857548471 MXUHRZZTBVWRFT-NTCAYCPXSA-N 413.452 4.941 30 1 HJEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccncc3)c2)c(F)c1 1857646991 DNPRIVCMYUKMEF-MIOHMZDASA-N 405.425 4.766 30 1 HJEF Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F 71330560 CHQNSWMKRKFTFR-IBGZPJMESA-N 406.929 4.720 30 1 HJEF COc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Br)c1O 82047396 VXNSUUMJVMZWNE-KRWDZBQOSA-N 418.287 4.705 30 1 HJEF CN(Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1)Cc1cccc(C#N)c1 473130588 KZLQEBICTMSQQP-UHFFFAOYSA-N 410.473 4.876 30 1 HJEF CSc1sc(-c2nc3ccc(C#N)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920701 VNBRNOFCMDFBEG-UHFFFAOYSA-N 411.961 4.720 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)c(C#N)c2)N1 587682478 ZILYRROVQCBSGK-XYZCENFISA-N 424.111 4.846 30 1 HJEF CC(C)(C)C(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882437 ZULLTHHKGZYXIT-UHFFFAOYSA-N 417.336 4.688 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O[C@H]2CCCCO2)cc1 587885940 GVYBNNUDEUENTQ-QFIPXVFZSA-N 418.320 4.609 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(OC)c(Br)c1C 587899618 GSJCSAJXVCMWKL-UHFFFAOYSA-N 410.651 4.736 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cc(CO)ccc12 587910958 BITRPVOTMYZEEY-UHFFFAOYSA-N 411.885 4.979 30 1 HJEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)NCCc2ccc([N+](=O)[O-])cc2)c1 27719105 GCQWEXYBVHVXCG-HXUWFJFHSA-N 414.505 4.767 30 1 HJEF COc1ccc(C(=O)C[n+]2cnn(Cc3c(-c4ccccc4)oc4ccccc34)c2)cc1 96910424 JEFAYWLDYJGLBD-UHFFFAOYSA-N 424.480 4.524 30 1 HJEF CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)[PH](O)(O)O 169718195 GHPFAKUKLYJAHF-KTKRTIGZSA-N 419.543 4.529 30 1 HJEF N#Cc1cc(Cl)c2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2c1 587017417 KYIYVYFAHIZSLH-UHFFFAOYSA-N 402.870 5.503 30 1 HJEF COc1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587332174 CJPYJVPFXPGGHX-VWNXMTODSA-N 403.409 4.708 30 1 HJEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587806499 JNGZWOLFVGGZQX-YUNKPMOVSA-N 420.322 4.958 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2c1CCCN2 587887819 BIVCWPAEZSHTKA-UHFFFAOYSA-N 407.728 4.715 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c([N+](=O)[O-])c1Br 587914851 DXSYSIISBYRANP-UHFFFAOYSA-N 402.578 4.697 30 1 HJEF CC(C)C1=CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)[C@@]12C=CC(=O)CC2 653805744 AZIFAEZORSWDIZ-VFNWGFHPSA-N 401.553 4.578 30 1 HJEF CCCCCCCCCCCCNC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857637976 NECKEQIBNFHBPZ-QHCPKHFHSA-N 422.564 4.955 30 1 HJEF C[C@H](CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc2[nH]c3c(c2c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c1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587878009 LZVRIFSOSAXFGV-UHFFFAOYSA-N 423.727 4.624 30 1 HJEF C[C@]1(/C=C2\Nc3ccccc3NC2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193844 LXOZBUHMPUGNGS-UFYHSTPQSA-N 420.516 4.973 30 1 HJEF CCCNc1nc(C)c([C@]2(C)c3cccc(Br)c3CCN2C)cc1C#N 963281391 SDSNXNKMZNCVSO-NRFANRHFSA-N 413.363 4.598 30 1 HJEF CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)CCC(=O)C(CO)=CC1 1857628343 PCYRVHAWLKFHMM-PZUNEJSGSA-N 418.574 4.596 30 1 HJEF COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3)cc2)c(OC)c1 13827241 GVCADTAKNSVABR-SDNWHVSQSA-N 417.461 4.861 30 1 HJEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)c(C#N)cc2[nH]1)c1cccc(Cl)c1 587072395 VNUOZFRJVJUEKI-KRWDZBQOSA-N 421.888 4.768 30 1 HJEF N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558624 XRBDYZDZOGSZNK-JQVVWYNYSA-N 409.800 4.764 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)cc2Br)N1 587678487 NTBOJTYUKAMXJR-HUTHGQBESA-N 424.111 4.846 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)cc2Br)N1 587678492 NTBOJTYUKAMXJR-XYZCENFISA-N 424.111 4.846 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2Cc2ccccc2C#N)N1 587753008 GXTWXJHYNMPXON-JLCFBVMHSA-N 424.317 4.933 30 1 HJEF C/C(=N\N=c1/sc(C)c(-c2ccc(Br)cc2)n1C)c1ccccn1 1772642825 LKRQJJSGQJATHH-DFLYITSRSA-N 401.333 4.544 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 195163725 UKNLAUADKFJXMH-GBGUOAHGSA-N 411.586 4.622 30 1 HJEF Cc1nn(CCC(C)C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879508 SIPQPIMRNAMZRP-UHFFFAOYSA-N 406.357 4.563 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(F)c1 587892538 KJHOJNIHNJMWMM-UHFFFAOYSA-N 404.190 4.862 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1F 587894471 LLSTUCTWCLYILJ-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cnc2cc(CNC(=O)OC(C)(C)C)oc2c1 587910026 HRDZGPROGWCEQG-UHFFFAOYSA-N 412.873 4.914 30 1 HJEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)ncn2C1CCCC1 587911605 LMYWEUSKODKSHX-UHFFFAOYSA-N 408.885 5.000 30 1 HJEF COc1ccc(Cl)cc1C#Cc1nc(C(F)(F)F)cc(Br)c1N 587914398 DTQNTXPIPCUPFM-UHFFFAOYSA-N 405.601 4.507 30 1 HJEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)NC(=O)C1CCCCC1 43025191 YPYTWDZEFLUBLG-QFIPXVFZSA-N 410.643 4.861 30 1 HJEF Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nn2)cc1 118646019 IRFKZBKEOYHSAN-UHFFFAOYSA-N 403.913 4.671 30 1 HJEF COc1cc(CNCc2ccc(Oc3ccc(C#N)cc3)cc2)cc(OC)c1OC 473117810 IWYMXJGKERHRNT-UHFFFAOYSA-N 404.466 4.666 30 1 HJEF Cc1ccc(Cn2cc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)nn2)cc1 963194053 SLRKZHICLYFNKL-KAYWLYCHSA-N 419.532 4.847 30 1 HJEF C=CCN(C)c1nc(NCc2cccc(Cl)c2)nc(Oc2ccc(OC)cc2)n1 82066298 SYSHIIBEZPQKPB-UHFFFAOYSA-N 411.893 4.560 30 1 HJEF CCN(c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066490 MRRXPQVSYLMLCV-MRXNPFEDSA-N 410.522 4.546 30 1 HJEF CCC1=N[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC)CC1 169708708 LPTYIZIFEMAJPK-HFYIDVTOSA-N 412.537 4.731 30 1 HJEF C=CCOc1ccc(Br)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587418445 QMNDOOCKCIOUTB-FOIQADDNSA-N 401.256 4.511 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2cccc(C#N)c2)N1 587757819 VZMLFQFRRSDPAR-ASSNKEHSSA-N 410.290 4.874 30 1 HJEF CC1(C)C(=O)C(O)=C[C@@]2(C)C1=CC(=O)[C@@]1(C)C3=CC[C@](O)(c4ccoc4)[C@]3(C)CC[C@H]21 2356537481 UJMKAKNNEZRXMV-ACSJZBOGSA-N 422.521 4.786 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C(C)=CC)[C@H]1OC(=O)C(C)=CC 2356577841 UDEUMDOZUGPOFS-LPVZRBKYSA-N 416.558 4.960 30 1 HJEF CC(C)(O)/C=C/C[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)cc(O)c2O1 59772783 SGHBNSQYQUYLSA-QQSFSCLKSA-N 422.477 4.581 30 1 HJEF N#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)c1ccccc1 82065036 PLUMTDAZSFNAAS-XZOQPEGZSA-N 419.525 4.633 30 1 HJEF CCCCCCCCCCCCCC(=O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 220358215 OQAKPOJJHLCBPJ-OAQYLSRUSA-O 414.607 4.739 30 1 HJEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(C(=O)O)ccc12 587888277 JXMOERWQSQAOTH-UHFFFAOYSA-N 412.272 4.555 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C(=O)OC(C)(C)C)CCN2 587908844 JMAUOOVVQNLUPS-UHFFFAOYSA-N 412.917 4.911 30 1 HJEF O=C(NCCCCCCS)c1cc(-c2ccc(F)cc2)n(Cc2ccccc2)n1 653699890 IKTDYTREOGIROG-UHFFFAOYSA-N 411.546 4.958 30 1 HJEF C[C@@]12CC=C3[C@](C)(C1=CC[C@@H]2c1ccoc1)[C@H](O)[C@H]1OC[C@]2(C)C=CC(=O)[C@@]3(C)[C@@H]12 2356472215 OWLLDTUTOCLUSW-CGDAOVFBSA-N 406.522 4.577 30 1 HJEF COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1 29062991 KLCCTLLKMMFGQK-UHFFFAOYSA-N 406.445 4.943 30 1 HJEF C=CCN1C(=O)[C@@H]2C3=C(C[C@@H](C)CC3)S[C@@H]2N=C1SCC(=O)c1ccccc1 73198350 VVRVDWAMVOTDEA-KPOBHBOGSA-N 412.580 4.750 30 1 HJEF CCc1nc(N2[C@@H](C#N)[C@H](c3ccccc3-c3ccccc3C)[C@@H]2CO)sc1C 95795524 UITSKBFTJUEDFN-VABKMULXSA-N 403.551 4.846 30 1 HJEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 103993445 WGAGGSBTJOWZIQ-UQNFDQQLSA-N 403.906 4.974 30 1 HJEF CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccccc3)c2)N=C1C 299855902 BWWTWUUFQHIECR-RWEWTDSWSA-N 414.465 4.649 30 1 HJEF CCCCC/C=C\C#CC#CCCCCC[C@@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O 58602589 ZUKPTXDQPXPYGC-BZIRHYOESA-N 404.547 4.747 30 1 HJEF C=CCN(c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067243 ZHPDTHGVRRVMHL-QGZVFWFLSA-N 422.533 4.712 30 1 HJEF CC[C@H](CC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)CC1=C[CH+]N=C1 85624726 RSZBUEJNZROMOJ-XMSQKQJNSA-O 414.522 4.593 30 1 HJEF biogenic,in-vitro C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](OC(C)=O)(C/C(C)=C/[C@@H](OC(C)=O)C1)OC3=O 214875950 KMGLUZHXMROETR-AUWSHUIWSA-N 416.514 4.544 30 1 HJEF CCCCCCC[C@]1(c2ncco2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962649613 YAQYGCNVWMFWBS-RPBOFIJWSA-N 421.541 4.926 30 1 HJEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1cccc(O)c1 53276414 ISWDMPWNQZKXGP-GJFYNSNLSA-N 404.595 4.989 30 1 HJEF C=CCc1cccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587170583 QYKVVLUHHVVNCK-UHFFFAOYSA-N 413.499 4.960 30 1 HJEF CCN1C(=O)/C(=C/c2ccc(C#Cc3cc(Cl)ccc3OC)o2)SC1=S 587921427 YJLIHIHWKPFFCE-BOPFTXTBSA-N 403.912 4.563 30 1 HJEF CCOC(=O)C[C@]1(c2ccoc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963184942 DHCJEZCSHKCCIK-ZCYQVOJMSA-N 400.478 4.599 30 1 HJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1OC(F)(F)F 1857556177 KUWNZGIORHMINE-HNNXBMFYSA-N 424.444 4.532 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@H]1OC(=O)C(C)=CC 2356577840 UDEUMDOZUGPOFS-LMKPGEJSSA-N 416.558 4.960 30 1 HJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\OCCN1CCCC1 5542306 NKCAZFVLQNHPQH-CGZUMTCDSA-N 400.607 4.779 30 1 HJEF COc1ccc(CCCN(/C(S)=N/CCc2ccccc2)C(C)C)cc1OC 13487697 NMZFXMBLHHSQBS-UHFFFAOYSA-N 400.588 4.875 30 1 HJEF C=C1CC/C=C(\C)CC[C@@H]2C([C@H](C[C@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12 28965610 HYWGXXPXYSEUFQ-RKUQGMJMSA-N 418.530 4.598 30 1 HJEF CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=[N+]([O-])Cc1ccccc1 169720128 IZTWFXHORIFBSE-UHFFFAOYSA-N 413.473 4.573 30 1 HJEF CCOC(=O)C(=NNc1ccc(Cl)cc1)c1csc(Nc2ccccc2)n1 261070884 AAMBFOICAXXPQH-UHFFFAOYSA-N 400.891 4.919 30 1 HJEF aggregator CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C 299821087 SLDFOQSQCMALNO-CLWIEOJISA-N 403.611 4.596 30 1 HJEF C#CCN1CC[C@@]2(c3ccccc3)C[C@H]1Cc1ccc(OC(=O)c3ccccc3)cc12 299846571 FQIXZJRDPKYQLV-YWEHKCAJSA-N 407.513 4.846 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cn(C)c3ccccc23)N1 587757522 OKDJGTPWTAFISP-ZSEKCTLFSA-N 412.306 4.771 30 1 HJEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C#N)c(C(F)(F)F)c1 587868799 SVSWHCQTSFJFCU-UHFFFAOYSA-N 412.293 4.852 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)cc1 587875075 OCHOHOYHQDNHTD-UHFFFAOYSA-N 411.126 4.661 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(C(F)(F)F)c1 587891549 JTEAVMBIHBKMRQ-UHFFFAOYSA-N 400.227 4.917 30 1 HJEF CC[C@H](C)/N=C(/N)c1ccc(Nc2nc3ccc(C(=N)N[C@@H](C)CC)cc3[nH]2)cc1 653823190 XOHWWSKXQGBLHS-GJZGRUSLSA-N 405.550 4.524 30 1 HJEF N#Cc1cccc([C@]2(c3ccsc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962762535 JKBCXOXWOKKWSM-PZJWPPBQSA-N 412.436 4.557 30 1 HJEF C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@H](N)[C@H]32)C1 2356364012 ONHFDRLXMCXERN-DMHXPXSXSA-N 405.582 4.592 30 1 HJEF CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 2356411794 ZERDBVFDZWRZDC-ZDXQCDESSA-N 421.585 4.592 30 1 HJEF NC(N)=NC(=O)Cn1c(-c2ccc3ccccc3c2)ccc1-c1cccc2ccccc12 29040149 NYUFUWMOEIDAGF-UHFFFAOYSA-N 418.500 4.929 30 1 HJEF CC(C)CO/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 138221399 DRKUMTFRWBXCNM-OVWPWPJBSA-N 401.547 4.569 30 1 HJEF CCC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)N(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 169327147 JUWFKXUAXIZLAM-NGSZXZABSA-N 400.607 4.550 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(F)c1 587894532 NPPWQMSGDLZVBG-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nnc2-c2ccccn2)cc1 587918664 CWKMHECPRMVHEV-UHFFFAOYSA-N 418.909 4.680 30 1 HJEF O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)[C@@H]1C1CCCCC1)C1CC1 1857551691 RNACQQZSXILTHA-QGZVFWFLSA-N 422.294 4.675 30 1 HJEF C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@H]2OC)C1(C)C 2356351869 HEOOTQQPFCAXLM-MLQASWRXSA-N 420.549 4.787 30 1 HJEF COC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1 45336987 UOPVVQWLFUUMSP-IBGZPJMESA-N 401.869 4.507 30 1 HJEF N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2 299856369 BPSOXFKTEGXGJF-UHFFFAOYSA-N 413.721 4.775 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CC(F)(F)F)c1 587892371 GIKCDGXZYBZPQN-UHFFFAOYSA-N 400.227 4.809 30 1 HJEF Cc1ccc(C(=O)Nc2ccc(CCC(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1 1772627349 JAAQXSAUDWDICX-VGOFMYFVSA-N 401.462 4.874 30 1 HJEF CC1(C)C[C@@H](Nc2cccc(Br)c2)C2=C(O1)C(=O)c1ccccc1C2=O 103267504 YBHFKMJUPJENGZ-MRXNPFEDSA-N 412.283 4.762 30 1 HJEF CO[C@@H]1CC[C@H]2[C@H]3O[C@H](C=C3/C=C/[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[C@@H]2O1 169329765 IWSYWYWEJDKUCG-KTKQPKJFSA-N 412.570 4.996 30 1 HJEF N#Cc1cc(CNc2c(F)ccc(OCC(=O)O)c2F)cc(-c2cccc(F)c2)c1 218848307 BMYPINGCOBKLIH-UHFFFAOYSA-N 412.367 4.718 30 1 HJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587544762 NTURVDQIVKVICN-OFNKIYASSA-N 406.821 4.761 30 1 HJEF N#Cc1ccnc(-c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(=N)s2)c1 1490042 YPGKOIBPIJMXMR-UHFFFAOYSA-N 416.215 4.673 30 1 HJEF CCCCCCCCCCS(=O)(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95590732 WSPDVIIHSWNGSG-UHFFFAOYSA-N 422.543 4.522 30 1 HJEF Cc1ccc(S(=O)(=O)/N=C(/Cc2ccc(N(C)C)cc2)N(C(C)C)C(C)C)cc1 101927407 ODIGOPZZGAPBTJ-VHXPQNKSSA-N 415.603 4.510 30 1 HJEF C[C@H]1C[C@H]2O[C@]23[C@@H](C)[C@H]2[C@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@@]6(C)C5=CC[C@@]42C)N3C1 255277224 WMTRIRCBLPHXBU-ACFOFMSISA-N 405.582 4.896 30 1 HJEF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccccc1C#N 587385612 DSKFNOZKBMEOFN-QHCPKHFHSA-N 414.461 4.743 30 1 HJEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C=Cc2cc(Br)ccc21 587457653 MEYNQFNLHDRWPD-OAQYLSRUSA-N 413.267 4.564 30 1 HJEF CC(C)c1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886604 NCQXCOPTFMTSNR-UHFFFAOYSA-N 401.293 4.968 30 1 HJEF CC1=NN(c2ccc(Br)cc2)C(=O)[C@]12C=CC(=O)C=C2c1cccc(C)c1 1857570530 HKUYWPOJOUXZAR-JOCHJYFZSA-N 421.294 4.689 30 1 HJEF C=CCSc1n[nH]c(=NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)s1 1857599301 WQZPMGGHVBIMBY-UHFFFAOYSA-N 410.899 4.719 30 1 HJEF C[C@@H]1C[C@H]2O[C@@]23[C@H](C)[C@@H]2[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]42C)N3C1 2356698903 UGAJCJIZYPKGTJ-ZCADLPBTSA-N 407.598 4.976 30 1 HJEF C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2 35455394 JSGVRMXIAILPPO-ONMAAGLUSA-N 406.563 4.730 30 1 HJEF CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccccc1SC 72101301 BOEPCPHGRYUGDM-UHFFFAOYSA-N 409.511 4.920 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1cccc(Br)c1 103521131 ASMHHIZJSWPFIV-SFHVURJKSA-N 402.288 4.987 30 1 HJEF C=C(C)c1ccccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220232833 KYABVPRJRISVPV-UHFFFAOYSA-N 413.524 4.508 30 1 HJEF COc1ccc(-c2c(CO)n(Cc3cccc(Cl)c3)c3ccc(C#N)cc23)cn1 299824579 WBPCQNPRMDGRKS-UHFFFAOYSA-N 403.869 4.778 30 1 HJEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(/C(Cl)=N/Nc1ccc(Br)cc1)O2 587370605 GUARWDYCXFSLPU-CNGOPUHISA-N 422.710 4.728 30 1 HJEF N#Cc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540815 RFHGAVPTOHZTBW-NQIIRXRSSA-N 422.234 4.729 30 1 HJEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CC=C 587597125 SKBYPGGGZSVKIE-OZXSUGGESA-N 412.441 4.836 30 1 HJEF N#Cc1c(-c2ccccc2OC(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587623011 WJYLULQQWRAFFM-UHFFFAOYSA-N 403.186 4.947 30 1 HJEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4ccc(F)cc4F)cc(C)c3CC[C@@H]12 1772612705 CIKSHORJDDSZGR-NMZWHVSPSA-N 410.416 4.917 30 1 HJEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@@H]1C 2356482543 OSUQJZPFCHSPCR-RLGCFJBPSA-N 414.498 4.875 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)C=CC(C)(C)O3)c1O 2356499693 IPBCKEVUQOQGHF-JOCHJYFZSA-N 406.478 4.658 30 1 HJEF CCC(=O)[C@@H](C)C=C(C)C1=C(C)C(=O)C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 2356617259 WKECBESDKQBOQM-ZJWNCGCPSA-N 412.526 4.930 30 1 HJEF CC1=CC(=O)c2c(O)c3c4c5c(c(Cl)c(O)c1c25)C(C)(C)C(O)=C4C(=O)C=C3O 2356717855 XPRNISGCKLGFQQ-UHFFFAOYSA-N 410.809 4.546 30 1 HJEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CC(C)(C)C)[C@]13C(=O)O 194952211 ZLWXXNXRVLPVAB-DEWWDGFISA-N 410.554 4.530 30 1 HJEF COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4cc([N+](=O)[O-])ccc4c3C#N)c2C)cc1 587647983 WZVRWCONKAZLSR-UHFFFAOYSA-N 414.421 4.809 30 1 HJEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1F 587892936 HERBRADWLIORGP-UHFFFAOYSA-N 412.675 4.699 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(Br)c1OC 587900847 WGWUVNXGKDQEOB-UHFFFAOYSA-N 401.087 4.755 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(Cl)c(Cl)c2)nc1N 587909702 ZBHUUJFJJPHWRS-UHFFFAOYSA-N 406.700 4.882 30 1 HJEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356342483 CGBCCZZJVKUAMX-VTVQEBJFSA-N 402.918 4.528 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@H]1CCC(C)=CC(=O)O 2356574250 SJUKMJXVKWLHQV-PLWWPAAYSA-N 420.546 4.984 30 1 HJEF CC(C)=C1NC(=O)C(C(C[C@@H](C[C@@H](C)O)Nc2ccccc2)=Nc2ccccc2)=C1O 2356574737 LQVVUVSMCUMJAP-YLJYHZDGSA-N 419.525 4.637 30 1 HJEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(OC(=O)c2ccccc2)cc1 49048487 SOVBIPNBQIFQEB-VOMDNODZSA-N 412.441 4.866 30 1 HJEF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccccc2)nc(N)c1C#N 169326831 DVLACJJTFOMREB-UHFFFAOYSA-N 417.476 4.549 30 1 HJEF COc1ccc(C(=O)/C(=C/c2ccc(Cl)cc2Cl)CN2CCOCC2)cc1 299866197 VHBNPYOPAOVJFJ-SFQUDFHCSA-N 406.309 4.601 30 1 HJEF O=Cc1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1 587899215 XFJKIOGVTYFUNW-UHFFFAOYSA-N 402.302 4.731 30 1 HJEF COc1ccc(Cl)cc1C#Cc1c(Br)c2c(c3c1OCC3)C(=O)CC2 587911203 NOJPOBLJGNQKGJ-UHFFFAOYSA-N 417.686 4.575 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)c1O 2356692127 KRGKQKIVQSNVTD-XMMPIXPASA-N 408.494 4.688 30 1 HJEF C=CCCCCCCCCOC(=O)[C@@H]1CSC(C)(C)N1C(=O)C(=O)C(C)(C)C 38239361 BYLCTDZTROMLAV-KRWDZBQOSA-N 411.608 4.742 30 1 HJEF CO/N=C(\C)c1ccc2c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC)c2n1 98084465 JVZRSLGGZJREPI-KIBLKLHPSA-N 419.268 4.568 30 1 HJEF CCCCC#CC(=O)[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101494656 XUDSJTDBLAVGPZ-DHZYPUSCSA-N 410.554 4.674 30 1 HJEF Cc1ccc(/C(O)=C/C=N/c2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 102674701 CIDHXCMUHSKZQO-ABLMNQNHSA-N 422.510 4.504 30 1 HJEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)n(-c4ccccc4F)c1C)[C@@H](C2)C3=O 587425797 HPZRJOZQYOKIKY-DFBJGRDBSA-N 416.452 4.798 30 1 HJEF N#Cc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542123 XASGQOHUNODQIT-WIYYLYMNSA-N 422.234 4.729 30 1 HJEF COc1ccc(Cl)c2c1CCN[C@]2(CC#N)c1cc(F)cc(Br)c1 963256870 GGRVOMTYVWYWHA-GOSISDBHSA-N 409.686 4.553 30 1 HJEF C=C1[C@H](OC(C)=O)C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 2356467852 HFWMKOLOEWLCQT-UMJVMTLOSA-N 422.562 4.759 30 1 HJEF C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1 61897187 UUQLESSCWJFYQF-HHHXNRCGSA-N 408.501 4.507 30 3 HJEF C=CCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 17282374 PTAXBIVWTKQDQT-HMMYKYKNSA-N 406.869 4.673 30 1 HJEF CN(C)CCC/N=C1\CC2(CCCCC2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27086844 PBRVCVLOUHLDIN-XIEYBQDHSA-N 415.965 4.530 30 1 HJEF CCCC#Cc1ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]2C[C@@H]2c2cccc(F)n2)cc1 218462071 AAEPVOZWSCKQDB-FDTGPBLFSA-N 421.560 4.882 30 1 HJEF CCN(CC)Cc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892966 IJACXUHQHNTIEQ-UHFFFAOYSA-N 421.343 4.685 30 1 HJEF O=Cc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893087 SYBKASRWKASXHH-UHFFFAOYSA-N 414.210 4.535 30 1 HJEF COc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)ccc1O 1857749747 KLDKIPAUEDWLRA-LRXZINBSSA-N 417.490 4.600 30 1 HJEF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@](C)(CC[C@@H]21)[C@H]1O[C@H]13 2356496989 VIVYKRVHKWPIER-SRUBEALYSA-N 418.574 4.663 30 1 HJEF CC1=CC[C@H](O)CC(=O)C=CC=CC=CC=CC=C[C@@H](C)CNC(=O)C=CC=CC=C1 2356796310 NCLKPTJQVKBQEN-RSXGOPAZSA-N 419.565 4.858 30 1 HJEF C=C(C)[C@H](O)Cc1c(O)cc2occ(-c3ccc(O)c(CC=C(C)C)c3)c(=O)c2c1O 14780929 ALEUBOFIDHNMTA-HXUWFJFHSA-N 422.477 4.565 30 1 HJEF biogenic COc1cc(-c2ccc3nnc(-c4ccc(/N=C(\C)O)cc4)n3c2)cc(OC)c1OC 82082657 FBZNGSLKNBMAQH-UHFFFAOYSA-N 418.453 4.697 30 1 HJEF COc1cc(/C=C2\C(=O)c3ccccc3O[C@@H]2c2ccc(O)c(OC)c2)ccc1O 103216360 GDOCRVSFZQGUEL-PMILPSSXSA-N 404.418 4.515 30 1 HJEF C=CCn1c(/N=N/c2c(O)[nH]c3ccc(Br)cc23)nc2ccccc2c1=O 103960069 HYXYQCRTOFVABM-WCWDXBQESA-N 424.258 4.947 30 1 HJEF CSc1cc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)ccc1C 148260901 QQLWOWLPRQTDCM-UHFFFAOYSA-N 415.566 4.862 30 1 HJEF C#CCOc1cccc(Cl)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587694196 OYMGGBFGZKBVEK-WYRIXSBYSA-N 408.698 4.877 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(C)CCC#N)cc2)N1 587740892 LKFGHDSOBLDECD-RNODOKPDSA-N 402.311 4.562 30 1 HJEF CC1=CC(=O)[C@H]2[C@H]3[C@H]1[C@@]2(C)[C@@H](OC(=O)CC(C)C)C[C@@H](OC(=O)CC(C)C)C3(C)C 2356497813 ZWWVWQYWISYRIM-IFGQUSPNSA-N 418.574 4.730 30 1 HJEF O=C(O)/C=C/CCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 13738931 FTRGOBUJBAUJPF-KROOICAVSA-N 403.482 4.509 30 1 HJEF CSc1ccc(-c2nc(C)sc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1 14972373 MBVPXUZJUNQONX-HZPDHXFCSA-N 421.538 4.999 30 1 HJEF N#CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40892884 WQQQJDAMPWMJLM-UHFFFAOYSA-N 415.836 4.618 30 1 HJEF CC1(C)CC(=O)C2=C(C1)Oc1nc3c(c(N)c1[C@H]2c1ccc([N+](=O)[O-])cc1)CCCC3 103214187 QHUDWVLMDWSXMB-IBGZPJMESA-N 419.481 4.618 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Oc2ccncc2)c1 587882383 WXUKCWCNKIQVDU-UHFFFAOYSA-N 411.288 4.891 30 1 HJEF C[C@@]1(CN2Cc3ccccc3C2=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189090 CAJOWEJIBLIOKI-AHKZPQOWSA-N 407.517 4.681 30 1 HJEF C=C(C)[C@@H](C=C(C)C)Cc1c(O)cc(O)c(C(=O)C=Cc2ccc(O)cc2O)c1O 2356497270 JATDBUOCFBCNHR-INIZCTEOSA-N 410.466 4.812 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H](O)C(=CCOC(C)=O)COC(C)=O 2356521746 KNUQLEMGQJTBTH-RUWBUGSCSA-N 406.563 4.589 30 1 HJEF O=C(Cn1cnc2ccccc21)OC/C(O)=N/c1ccc(Cl)c(C(F)(F)F)c1 12659024 QZOAELZOWPCLAA-UHFFFAOYSA-N 411.767 4.540 30 1 HJEF Cc1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1 13601048 CWDVANWXHYFGIK-PCLIKHOPSA-N 416.352 4.518 30 1 HJEF O=C1OC2=C(c3ccccc3)C(=O)C3=C(C2=C1c1ccc(O)cc1)c1ccccc1CO3 14885829 PSUZGVWIJHLJPR-UHFFFAOYSA-N 420.420 4.638 30 1 HJEF biogenic Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1 28656295 HBNSQSNPXUBONS-UHFFFAOYSA-N 409.449 4.660 30 1 HJEF C=C[C@@]1(C)CC[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)[C@H]1O[C@H]1C5(C)C 40753696 AIZZJVVOSLWDHD-ZWCWJZTQSA-N 402.538 4.818 30 1 HJEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(F)(F)F)cc1 40865905 MYIJVJKPPGVOFD-IBGZPJMESA-N 412.429 4.815 30 1 HJEF CCCCCCCC(=O)OCn1c([S@@](=O)Cc2ccccn2)nc2ccccc21 42765079 XLLZJIJABWTABW-GDLZYMKVSA-N 413.543 4.600 30 1 HJEF N#CC[C@@]1(c2ccccc2OC(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557273 QZNONPLMCNSMOV-XXBNENTESA-N 423.371 4.764 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587711156 WBXBDRRGXSLQJP-GPXNAGAYSA-N 412.118 4.996 30 1 HJEF Cc1sc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897596 LKHDVXYAOBFNMP-UHFFFAOYSA-N 417.155 4.836 30 1 HJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Cl)c(F)cc1F 1857613287 BKJRNFPUXAVBOW-ZDUSSCGKSA-N 410.873 4.565 30 1 HJEF C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@@]2(O)OC 2356371399 YWMYPZNUENVTCK-RCXJIHSJSA-N 406.522 4.888 30 1 HJEF COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCC[C@@H](CN(C)C)C3=O)cc2)cc1 27308176 KBJUNXIDMGFBFI-WGAPTDQMSA-N 419.521 4.628 30 1 HJEF CCCCC#CC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 101494657 XUDSJTDBLAVGPZ-VIZSMTNASA-N 410.554 4.674 30 1 HJEF N#Cc1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccc(Cl)cc43)cc2)cc1 473109200 QTRDVXIAGMSNFH-UHFFFAOYSA-N 415.840 4.929 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)n(-c3ccccc3)c(=O)c2c1 587918665 CXAOVVXTNWXQQN-UHFFFAOYSA-N 418.905 4.736 30 1 HJEF CC(C)c1nn(C)c2c1[C@](CCC#N)(c1c(F)cc(C(F)(F)F)cc1F)NCC2 962921997 VGGGOAOZZVHJNL-IBGZPJMESA-N 412.406 4.534 30 1 HJEF CC1=CC[C@@H](O)CC(=O)C=CC=CC=CC=CC=C[C@@H](C)CNC(=O)C=CC=CC=C1 1911579213 NCLKPTJQVKBQEN-AOYPEHQESA-N 419.565 4.858 30 1 HJEF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1 95590354 LAXWYKGMTZIWKO-UHFFFAOYSA-N 420.394 4.709 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(F)(F)C(F)(F)C(F)(F)F)N1 587711158 WBXBDRRGXSLQJP-RRAGMBSWSA-N 412.118 4.996 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccccc2)nc1 587887679 YFJOSDUIZKJDIS-UHFFFAOYSA-N 411.288 4.891 30 1 HJEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccc(F)c(F)c1)Cc1ccc(F)c(F)c1 2356859035 SQGSGEDHRPNMGD-AABGKKOBSA-N 416.462 4.589 30 1 HJEF N#Cc1cc(Br)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1 587090898 BHSKWEFUWNRKRH-UHFFFAOYSA-N 413.222 4.913 30 1 HJEF CSc1ccc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587370758 BBMHQCRQXXQESI-FYYLOGMGSA-N 408.450 4.707 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587700698 VVAMXNHOPPUTPC-JEOXALJRSA-N 408.698 4.877 30 1 HJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)COC(C)=O)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356483712 UIKODHRRIJEZLZ-HTDNTCHWSA-N 420.546 4.683 30 1 HJEF CCc1nccn1CCCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F 58602839 ZBDGTMRXVORGSD-UHFFFAOYSA-N 400.404 4.867 30 1 HJEF COc1ccc(CSc2nc([C@H](C#N)c3ccc(F)cc3)c(C(C)C)c(=O)[nH]2)cc1 103299856 XBAWVOYLUJBGDE-LJQANCHMSA-N 423.513 4.989 30 1 HJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C/C(OC(C)=O)=C(/CO)CCOC(C)=O 253634449 NTWSKJLRFAVVKR-AJHJPUEQSA-N 406.563 4.938 30 1 HJEF CSc1ccc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587370761 BBMHQCRQXXQESI-GMAHTHKFSA-N 408.450 4.707 30 1 HJEF CSc1ccc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587370763 BBMHQCRQXXQESI-JTHBVZDNSA-N 408.450 4.707 30 1 HJEF CCCCn1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886896 UHQJZYHYFWTDEX-UHFFFAOYSA-N 414.336 4.854 30 1 HJEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc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c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 13738896 HYJNXVDECKJAJZ-GLOZLRHISA-N 405.498 4.733 30 1 HJEF CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F 95594894 KSSHDSRUZZMQAH-IBGZPJMESA-N 418.456 4.575 30 1 HJEF CCC/C(C)=C/C=C(\C)C(=O)[C@@H]1C(=O)C=C([C@H](C)CCC/C=N/C(=O)OC)OC1=O 100036554 LTDLIPXLSBMTFP-HQCMHGIWSA-N 417.502 4.518 30 1 HJEF in-vivo CC(C)=CCO/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 100988650 UXSUTCIWJSAZBA-FBHLTFJLSA-N 413.558 4.880 30 1 HJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C[C@H](OC(=O)CCC(=O)O)C[C@@]12C 238732554 UXXAQIDGNQZKQS-GOXSOWCTSA-N 406.563 4.889 30 1 HJEF FC(F)(F)Oc1cc(Br)c2nc(C=NOCc3ccccc3)[nH]c2c1 587190493 OWLFEXXLLBDUBF-UHFFFAOYSA-N 414.181 4.775 30 1 HJEF COc1cc2c3c(c1)O[C@](CC#N)(c1sccc1-n1c(C)ccc1C)[C@@H](C2)C3=O 587452318 OFVDUWDWXPCOMQ-SBUREZEXSA-N 404.491 4.721 30 1 HJEF CC(F)(F)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587890898 FTUGRFCYXODVFC-UHFFFAOYSA-N 400.227 4.955 30 1 HJEF O=C1C(N2CCCC2)=C(Cl)[C@]2(c3ccc(F)cc3C[C@H]3CCCN32)c2ccccc21 963113597 UXLVYASFJFVTOR-CJAUYULYSA-N 422.931 4.832 30 1 HJEF O=C(C/N=C1/S/C(=C\c2ccccc2)C(=O)N1c1ccccc1)Nc1ccccc1 1857563792 UFZFOOVAUPVZFC-KCBWDOQGSA-N 413.502 4.802 30 1 HJEF CC1=C2O[C@]3(C[C@]2(C)C(C)=C(C(=O)O)C1=O)[C@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]13C 2356732797 YBYNSKQXIRSCQF-WZQFPZSISA-N 414.542 4.851 30 1 HJEF CCCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCNCCCN1 14141375 SKCOEOGQMUSRAQ-DEOSSOPVSA-N 424.718 4.515 30 1 HJEF CCCCCCCCCCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@H](O)CO 43781185 SQYJRUFNBSYSAI-UYAOXDASSA-N 400.556 4.533 30 1 HJEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 103993441 WGAGGSBTJOWZIQ-SRIJWZPRSA-N 403.906 4.974 30 1 HJEF Cc1cc(C#Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-] 587262144 OADZUFGTMHDRGD-UHFFFAOYSA-N 424.176 4.961 30 1 HJEF C#CCOc1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587700702 VVAMXNHOPPUTPC-WYRIXSBYSA-N 408.698 4.877 30 1 HJEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C#N)cc2)(C(F)(F)F)N1 587711226 WQYRIBOAPZJFSH-BTDLBPIBSA-N 413.212 4.800 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CC(F)(F)F 587893136 UMWWEANTDSLEAK-UHFFFAOYSA-N 400.227 4.809 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C(C)(C)C)c([N+](=O)[O-])c1F 587916840 WFRBVBRJYUQIPN-UHFFFAOYSA-N 404.825 4.780 30 1 HJEF Clc1cccc(CNc2nc(C#Cc3ccc(Cl)s3)[nH]c3ncnc2-3)c1 1857585902 YLUPQKCHATVQQM-UHFFFAOYSA-N 400.294 4.685 30 1 HJEF CCCCCC[C@H]1[C@@H](CO)C[C@H]2CC3=C(CCCCNC(=N)N)C(=O)C[C@]31C2(C)C 2356364818 ZLBWHNGFTBPFDT-UNMPFANTSA-N 417.638 4.540 30 1 HJEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@@H]1[C@H](C(C)C)CC[C@](C)(O)[C@@H]1O2 2356456073 QNFHIVKGSJTPDD-SDKAYTNVSA-N 422.521 4.959 30 1 HJEF C=C[C@](C)(CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)C[C@@H](OC(C)=O)[C@@H]1C)OC(C)=O 238756774 NGULWIXAWSNSRI-NQTWHEGUSA-N 404.547 4.794 30 1 HJEF C=CCc1cccc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c12 587057464 XDXQZLOHDQZOBD-GOSISDBHSA-N 412.877 4.980 30 1 HJEF N#Cc1cccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587579583 VDCGYAKBNJSCNP-DHLKQENFSA-N 408.413 4.757 30 1 HJEF Nc1cc(Cl)cc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878219 RUTZGLICUMOTFT-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)c2ccccc2)cc1 587883907 DDHMVIVCIGUBRT-XMMPIXPASA-N 424.327 4.786 30 1 HJEF C[C@]1(CN2Cc3ccccc3C2=O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189104 CAJOWEJIBLIOKI-VPUSJEBWSA-N 407.517 4.681 30 1 HJEF CC=C(C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(C=C[C@@H](C)CC)OC=C3[C@@H]12 2356584490 GFTHCZMPYKVNIC-YZZILHKTSA-N 416.901 4.546 30 1 HJEF CC(=O)c1ccc(C(=O)Nc2sc(Cc3ccc4c(c3)OCO4)c(C)c2C#N)cc1 9390676 YKPJIRIOGYVBNF-UHFFFAOYSA-N 418.474 4.703 30 1 HJEF Cc1cc([C@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1 14978159 UTNBQROSKIERML-MOPGFXCFSA-N 403.438 4.559 30 1 HJEF CN1CCCN(Cc2ccc(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)CC1 45191513 PQGBWPIOCRPVSK-UHFFFAOYSA-N 424.548 4.615 30 1 HJEF O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCC/N=C1\C=C(O)OC12CCCCC2 104050039 LSEVJMFOKGDWIR-LFVJCYFKSA-N 413.396 4.989 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc3cccnc3s2)N1 587857729 MUPXYOFAEXYFMR-NSPYISDASA-N 416.319 4.889 30 1 HJEF Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587878029 MPVJFXGOMVXEQE-UHFFFAOYSA-N 402.108 4.593 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)s1 587897458 DYEUIMICPNYIMR-UHFFFAOYSA-N 417.155 4.722 30 1 HJEF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C#N)cc(Br)c2[nH]1 587927790 UTBSHRWKKADISQ-CYBMUJFWSA-N 400.276 4.756 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 27433629 AXPJMLFGPWGBER-VUDBXFIESA-N 400.607 4.547 30 1 HJEF O=C(O)c1cccc(-c2cccc3c2CC/C3=N\Nc2nc3ccccc3s2)n1 96272590 RUVNKPIUFSPOIN-KOEQRZSOSA-N 400.463 4.819 30 1 HJEF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]21C 118921450 FHWDROKFWHSNMT-LTHZOOPKSA-N 402.575 4.791 30 1 HJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)COC(=O)CCC(=O)OC 2356529972 YBZFNTOZFZILEJ-IFDNJSJMSA-N 420.590 4.979 30 1 HJEF CC(C)(O)CCC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356679248 LZIRAFNIDHXYGN-RUZDIDTESA-N 424.493 4.805 30 1 HJEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C=C[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 61389485 ZXHLDNILIVGKPC-WOERNGHISA-N 422.521 4.795 30 3 HJEF in-vitro CCc1sc(N2[C@H](C#N)[C@@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2CO)nc1C 95668080 OIXWKUGATRRSQG-RZUBCFFCSA-N 407.514 4.677 30 1 HJEF Oc1oc(-c2ccccc2Br)nc1/C=N/c1ccc(Br)cn1 101549864 DTCCRRVBBAWKOF-UFWORHAWSA-N 423.064 4.718 30 1 HJEF CCOc1ccccc1[C@@](N)(c1nc2cc(F)cc(C(F)(F)F)c2[nH]1)C(F)(F)F 587093894 ZOSDAFLZZQPBIU-MRXNPFEDSA-N 421.316 4.884 30 1 HJEF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cccc(C#N)c4[nH]3)nc2n1 587114478 BGVMMQVDHIVRJK-UHFFFAOYSA-N 416.432 4.900 30 1 HJEF COc1ccc([C@@]2(c3ccc(CC#N)s3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587449123 FDTSZCPDVWFJON-NTKDMRAZSA-N 417.486 4.523 30 1 HJEF Cc1cccnc1NC(=O)C[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189109 CAWDBZZZTWVPSJ-BVAGGSTKSA-N 410.521 4.757 30 1 HJEF COC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]2[C@@H]1OC(C)=O 2356553089 NHRZKPRMGXJSET-SGNDLWITSA-N 402.531 4.978 30 1 HJEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356609398 YDTFPJLCEUJNLZ-UGKGYDQZSA-N 424.493 4.716 30 1 HJEF CSC1=C(CCNC(=O)CC(C)C)c2nc3ccccc3c3ccnc(c23)C1=O 15122031 CYSORIPWPDCIMV-UHFFFAOYSA-N 405.523 4.606 30 1 HJEF biogenic CSc1cc(-c2ccc(OCCc3nccc4c3CCCC4)cc2)oc(=O)c1C#N 28335203 BZRILMIPFQRNDS-UHFFFAOYSA-N 418.518 4.796 30 1 HJEF CCCCCCCOc1cccc(O)c1-c1cc([C@H]2CCCNC2)c(C#N)c(N)n1 38152390 PTSTWIBDKUCLBS-KRWDZBQOSA-N 408.546 4.724 30 1 HJEF C[C@H](C#N)C[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568461 LXROIADVSNNOHF-OQHVVPOVSA-N 403.409 4.938 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(Br)ncc1Br 587910505 FCHCOHRBVAEIAB-UHFFFAOYSA-N 401.485 4.668 30 1 HJEF C=CCC[C@@]1(C2CC2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134720 CRLWVYDOLKEUSI-RUZDIDTESA-N 406.526 4.556 30 1 HJEF COc1cc(O)c([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963193094 KFIFJSGICIQYLN-GJZUVCINSA-N 414.505 4.796 30 1 HJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 19727535 AUYWLUDNTCFJEI-VZLLEPQJSA-N 417.527 4.543 30 1 HJEF CC/C(=N\OC)c1ccc(OCCC2CCN(c3ccc(Cl)nn3)CC2)cc1 26938404 WJKKTHXNOMYZNN-NCELDCMTSA-N 402.926 4.576 30 1 HJEF Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2[nH]c(C(C)(C)C)nc2c1C#N 64526620 ZTFNUKVAABIHGU-SFHVURJKSA-N 401.558 4.848 30 1 HJEF CCCC[C@@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(C)n(-c3ccccc3)c1=O)O2 66138810 KGQUXFRSLUUCHW-RSXGOPAZSA-N 412.489 4.959 30 1 HJEF CC(C)CN(C)c1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1 82159475 QEAPQIKZLQPICN-UHFFFAOYSA-N 405.546 4.512 30 1 HJEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)[C@H](C)OCC(F)(F)F)cc2)cc1 113413704 JVECOAWYHGSYCE-SJORKVTESA-N 419.443 4.630 30 1 HJEF CC(C)CCC(=O)[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 253638465 OPHKTHRHRHCFLN-MFCQTGCHSA-N 400.559 4.916 30 1 HJEF N#CC[C@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585876 HZRSYBDITLFOED-RCZVLFRGSA-N 408.413 4.711 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3ccccc3c1)=C/CC[C@@]1(C)O[C@@H]21 653861122 GFILISQKSYOVOX-RVDLJTPMSA-N 418.489 4.752 30 1 HJEF CCCCCCCCCCC[C@@H]1C[C@H](O)C[C@]2(CC[C@]3(C=CC(=O)C[C@@H]3O)O2)O1 2356727863 UCHTYCSZOBNTBG-VHJOFQCFSA-N 408.579 4.583 30 1 HJEF CCCCCCCc1ccc(NS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1 73140693 JFZNRHCQTAOOHK-UHFFFAOYSA-N 415.559 4.530 30 1 HJEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)C#CC(C)(C)C)[C@]13C(=O)O 100934844 ZLWXXNXRVLPVAB-XABGBXQYSA-N 410.554 4.530 30 1 HJEF CCCCCCCCOc1cc2nc([C@H]3C[C@H]3C(=O)NC)[nH]c2cc1Br 587235842 QMFYVNYXHKHJRD-UONOGXRCSA-N 422.367 4.914 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccccc2C#N)N1 587752021 BJFZGNYKABETRK-LRTDBIEQSA-N 410.290 4.874 30 1 HJEF O=Cc1csc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587898889 OGSIQLAAIYTKPN-UHFFFAOYSA-N 402.302 4.731 30 1 HJEF C=CCCCC[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963147770 ZNMSHLUJUVHBKS-RUZDIDTESA-N 408.542 4.946 30 1 HJEF C=C[C@]1(Cc2ccccc2F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963169090 GWMPCWDCGYNPFV-DNVCBOLYSA-N 413.798 4.721 30 1 HJEF COC(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(Cc3cccc(Cl)c3)n2c1 95567203 DCHYLKVDMFLZFL-UHFFFAOYSA-N 401.853 4.904 30 3 HJEF CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 27433632 AXPJMLFGPWGBER-AWRJMTQMSA-N 400.607 4.547 30 1 HJEF CCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(OP(=O)(O)O)cc2)cc1 43450407 PYNWRDPAQLMCIG-UHFFFAOYSA-N 420.398 4.655 30 1 HJEF O=C(Nc1ccc(F)c(F)c1F)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574936 JIYFSWZCPMCQDG-UHFFFAOYSA-N 408.142 4.651 30 1 HJEF biogenic C=CCN(C)c1nc(NCc2ccccc2Cl)nc(Oc2ccc(OC)cc2)n1 82066356 RTEYWYSEOKZWDE-UHFFFAOYSA-N 411.893 4.560 30 1 HJEF CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC#N)nc1-c1ccc(F)cc1)CC2=O 587472669 UNPKKCWNDQZQDK-JOCHJYFZSA-N 419.456 4.967 30 1 HJEF C[C@@]1(c2ccc(CC#N)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948447 BDPCSXSBSRLXNB-LJQANCHMSA-N 406.473 4.748 30 1 HJEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 2356609396 YDTFPJLCEUJNLZ-KNQAVFIVSA-N 424.493 4.716 30 1 HJEF C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C=C[C@@]13CC[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)C=O)[C@@H]3CC2 238756434 KEMRJMGCJAQUAX-SQFFMKOXSA-N 400.559 4.613 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC(F)(F)F)nc1 587891879 HHIBKZVZCMMNLX-UHFFFAOYSA-N 419.255 4.711 30 1 HJEF O=C[C@H](c1nc2ccccc2s1)[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961618251 ZIFCPLTXUPOXKX-MAUKXSAKSA-N 413.340 4.761 30 1 HJEF Cc1c(F)ccc2c1[C@](CCc1ccccc1)(c1ccccc1OC[C@@H]1CO1)NCC2 962093742 RAXPFHTVQJSCOK-CUNXSJBXSA-N 417.524 4.934 30 1 HJEF COc1cc([N+](=O)[O-])ccc1/C=C1\CCC/C(=C\c2cccc(OC)c2OC)C1=O 1857629718 PEIYKAKASKDMQX-UNZYHPAISA-N 409.438 4.841 30 1 HJEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1CCC[C@H]3C1 2356368871 SSHLJPOBHJHZBS-QWGVJZETSA-N 403.566 4.854 30 1 HJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)NC(=O)NCCO)CC[C@]23C)C1 2356715147 DEUAMKIXCAXPMV-BCFYGZNGSA-N 418.578 4.548 30 1 HJEF C=C(C)[C@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)C=Cc3ccc(O)cc3)cc(O)c2O1 2356788367 WVCACLYXUHSEMC-NLFFAJNJSA-N 422.477 4.581 30 1 HJEF CC(=O)C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1Cl 843869 PSJIYVOGVJEAKR-INIZCTEOSA-N 406.663 4.592 30 3 HJEF C=C(C)[C@@H](O)Cc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 14637352 LHXAMRZXSXXVSB-IWXKUNQBSA-N 408.494 4.688 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4N(C)/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@]12C 29404469 SLDFOQSQCMALNO-RRUNPJSQSA-N 403.611 4.596 30 1 HJEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791593 QBLPQGCPHVNTFS-AKIGQNGMSA-N 418.618 4.549 30 1 HJEF CC(C)Cn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(N(C)C)cc1 45191061 FFAAIKQETORQSO-UHFFFAOYSA-N 422.514 4.598 30 1 HJEF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H]3C(=O)C=C(C)[C@H]2[C@@H]3C1(C)C 238752522 SCDIIKOGQOUENK-QEDMXYSGSA-N 416.558 4.650 30 1 HJEF COC1=C/C(=C/N/N=C(/Nc2ccc(C)cc2)c2nc3ccccc3s2)C=CC1=O 17995580 NKGPCTRKNILDFJ-JQIJEIRASA-N 416.506 4.521 30 3 HJEF C=C[C@@](C)(O)CC[C@]1(C)C2=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2 35455401 JSGVRMXIAILPPO-JMFILQQVSA-N 406.563 4.730 30 1 HJEF CCN(CC)C(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1 104694700 LPWCKIPPPOZZBG-MFKUBSTISA-N 404.514 4.736 30 1 HJEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)[C@H](C/C=C(/C)COC(C)=O)OC(C)=O 142357623 AEDRRDULRNJYII-GMCIJQFPSA-N 404.547 4.748 30 1 HJEF Cc1ccc(C)n1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887210 FSGYYTANVSKSEO-UHFFFAOYSA-N 412.320 4.506 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccnc(Cl)c12 587888496 NQKHAIAAHGBJDN-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC2CCCCC2)n1 587889990 JJUUZPWEHBSXKF-UHFFFAOYSA-N 416.352 4.843 30 1 HJEF CC#CCCC[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963449501 QYGGRZMDCYBVAT-YADHBBJMSA-N 400.478 4.554 30 1 HJEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1c(F)c(F)c(F)c(F)c1F 1772610558 XGEXDPDJCULFKB-UHFFFAOYSA-N 416.305 4.877 30 1 HJEF N#Cc1c(/N=C/c2ccco2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2 1857554558 MSFIFMOBKMAINX-FSJBWODESA-N 423.270 4.664 30 1 HJEF CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@H]1OC(=O)C(C)=CC 2356735884 LLFIZPJJHZLODM-MPJJRAAHSA-N 414.542 4.880 30 1 HJEF CC[C@H](C)C(=O)NCCC1=C(SC)C(=O)c2nccc3c2c1nc1ccccc13 2356780755 GIQPSULESBAFGF-ZDUSSCGKSA-N 405.523 4.606 30 1 HJEF CCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CC[C@@]3(C=CC(=O)C[C@H]3O)O2)O1 60094845 UCHTYCSZOBNTBG-MRKXFKPJSA-N 408.579 4.583 30 1 HJEF CCOC(=O)C1=C(C)N/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1=O 95586102 NOMLXAXYXJJFOX-LDADJPATSA-N 401.384 4.723 30 1 HJEF Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCc1ccccc1 299834727 VGWIBNIYANSWJP-UHFFFAOYSA-N 405.523 4.955 30 1 HJEF COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC[C@H](C)CO)[C@@H](C)C1=O 1857631680 ZUKZELAIKKOIBV-FPXFSJAWSA-N 408.579 4.548 30 1 HJEF COc1ccc([C@](C#N)(CCCN(C)CCc2ccc(O)cc2)C(C)C)cc1OC 64380864 YFDUPXJIAHNMMG-VWLOTQADSA-N 410.558 4.781 30 1 HJEF Cc1cc(C)cc(CN/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)c1 72185134 DGRCBVTYBYHDOP-UHFFFAOYSA-N 419.378 4.973 30 1 HJEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(C(=O)OC)cc1 103993240 MDHOHCPFMWLNGV-HXUWFJFHSA-N 409.482 4.647 30 1 HJEF Brc1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586909873 FWDJVZYFJHPMEF-IBGZPJMESA-N 405.336 4.975 30 1 HJEF Fc1cc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2cc1Br 587120212 CMJKMMCDYDZSKH-UHFFFAOYSA-N 417.082 4.892 30 1 HJEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)nc3)c(-c3cccc(C#N)c3)c2c1 587648763 HIHFJXBHVGGBQL-UHFFFAOYSA-N 407.882 4.825 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(F)(F)[C@@H](F)C(F)(F)F)N1 587708618 CATQELOVDASZNY-JPWUCKPDSA-N 408.155 4.873 30 1 HJEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C#N)c(Br)c1 587866965 ODJQCWAJYDAJDK-UHFFFAOYSA-N 423.192 4.596 30 1 HJEF N#Cc1ccc(-c2cccc([C@@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c2)cc1O 962770800 TYAMBLUOLCPUGH-UNMCSNQZSA-N 422.406 4.666 30 1 HJEF C=CCCCC[C@@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 22452382 RPPBRMVCABNPJE-XMMPIXPASA-N 404.598 4.600 30 1 HJEF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc2N1 587126849 NLZGCNPBCILETI-CPFSXVBKSA-N 414.313 4.624 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2ncccc2c1F 587895201 DPSQNXGYNBVTQN-UHFFFAOYSA-N 405.231 4.530 30 1 HJEF CCCn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21 587896422 TUKVQMAMXZVBDK-UHFFFAOYSA-N 418.299 4.603 30 1 HJEF Cc1c([C@@]2(C)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)sc(O)c1C#N 962635650 IRHGITWKRWJELV-CJFMBICVSA-N 415.562 4.644 30 1 HJEF CN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2ccccn2)[C@@H]1c1cn(C)c2ccccc12 4792569 KAXAOUBMSLQRFZ-PKTZIBPZSA-N 410.477 4.772 30 1 HJEF C#CCOc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 587564333 PYUPIQIPZLYJHH-UHFFFAOYSA-N 406.077 4.767 30 1 HJEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC 587594268 NSMMTQLEXDZZCV-OFVILXPXSA-N 418.445 4.841 30 1 HJEF C=CCOc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587803029 VMMHPNUFWPDKKV-BUXKBTBVSA-N 406.295 4.785 30 1 HJEF Cc1c(F)c(F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587891736 FLKUNHDMGVSPCV-UHFFFAOYSA-N 418.217 4.763 30 1 HJEF C=CCOc1ccc(OCC=C)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943597 KDMYHEZQRLNCCE-UHFFFAOYSA-N 411.227 4.725 30 1 HJEF N#C[C@@]1(Br)C(=N)Oc2ccc3ccccc3c2[C@@H]1c1cccc([N+](=O)[O-])c1 1857615553 ZYILHZLDZJJQRG-ICSRJNTNSA-N 422.238 4.907 30 1 HJEF CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36189551 AXPJMLFGPWGBER-BZYNTIHNSA-N 400.607 4.547 30 1 HJEF COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\C(C)C 49126240 KBZJYFPHYVIWPF-CXDOZEDNSA-N 402.903 4.940 30 1 HJEF C=CCN(C)c1nc(NC[C@H]2CC[C@@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 104929759 LLLHDPJEILEHSY-HLIPFELVSA-N 423.561 4.779 30 1 HJEF C=C1C[C@@H](OC(C)=O)[C@H](C(C)(C)O)[C@]2(C)C=C[C@H](C)[C@H]2CCCC[C@@H]1OC(C)=O 166608245 FPDBZZRHDYPKNO-BQYOOEPUSA-N 406.563 4.586 30 1 HJEF C=CCc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586959464 KYFMOIXBDMFGEZ-NYVOZVTQSA-N 421.566 4.986 30 1 HJEF FC(F)(F)Oc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br 587191319 YJIZASPHIHLUCF-UHFFFAOYSA-N 414.181 4.775 30 1 HJEF CC(C)=CC(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2[C@H]3C(C)=CC(=O)[C@H]2[C@@]31C 2356696449 ZNAUUHWDPDKOBW-RJUTVYSYSA-N 416.558 4.650 30 1 HJEF CC(C)=CCC1=C2O[C@H](c3ccc(O)c(O)c3)CC(=O)C2=C(O)[C@H]2C=CC(C)(C)O[C@@H]12 2356780550 YXNQDRPTSYCMNI-ZNRXUEPQSA-N 424.493 4.914 30 1 HJEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C(F)(F)F)cc1 40865907 MYIJVJKPPGVOFD-LJQANCHMSA-N 412.429 4.815 30 1 HJEF C=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3CC=C(C)[C@H](OC(=O)CCCCCCCCC)[C@H]3[C@@]12O 138839508 TZGWPDGXUWHIHH-NDUWUUMWSA-N 420.590 4.667 30 1 HJEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H](OC(=O)/C(C)=C\C)C[C@H]2C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1O 299814269 UUQIWSHEXZBHKY-SLPMSPFHSA-N 418.574 4.752 30 1 HJEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(C(F)(F)F)cc2)N1 587711045 FTUSSOPSBURDRW-BTDLBPIBSA-N 413.212 4.908 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCCC2=O 587884493 MRGZRKKNHGEUPT-UHFFFAOYSA-N 400.305 4.613 30 1 HJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(I)cc1F 587917479 KTGVODUUCHYNBR-UHFFFAOYSA-N 400.618 4.801 30 1 HJEF O=C1CCCC2=C1[C@H](c1cn(-c3ccc(O)cc3)nn1)c1c(ccc3ccccc13)O2 1857632430 SKYIYEJOHKKAGA-XMMPIXPASA-N 409.445 4.658 30 1 HJEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@H]1O[C@@]12C 2356658343 OKDULRUJORVLPX-XCQNBNBNSA-N 406.563 4.828 30 1 HJEF CCN(C)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 82159663 VHFHIWNYFVGNIW-MTOHEIAKSA-N 417.557 4.590 30 1 HJEF CCOc1cc(/C=C\c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(Br)c1OC 586978023 KJJFVVXCACHEAH-PLNGDYQASA-N 423.270 4.646 30 1 HJEF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc2N1 587126852 NLZGCNPBCILETI-WPPNPWJKSA-N 414.313 4.624 30 1 HJEF CCCCCCCCOc1cc2nc([C@@]3(N)CCOC3)[nH]c2cc1Br 587247831 ZMBMKHPDENCYQW-LJQANCHMSA-N 410.356 4.639 30 1 HJEF N#Cc1cccc2c([C@H]3NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)c[nH]c12 962959078 REXCFWDBHUJQFO-NRFANRHFSA-N 411.427 4.799 30 1 HJEF C#CCCOC(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 28536025 WNBOCPPZOTXHHM-WEUSUWRTSA-N 408.494 4.847 30 1 HJEF Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C#N)cc2)s1 96927953 GBEBCBVAFSGAEO-UHFFFAOYSA-N 401.491 4.740 30 1 HJEF COc1ccc(N2C(=O)CS/C2=N/Nc2c3ccccc3nc3ccccc23)cc1 103074087 XBELVUJZJUSWJS-WNAAXNPUSA-N 414.490 4.860 30 1 HJEF CCCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 195163743 UKNLAUADKFJXMH-SGTIZYPZSA-N 411.586 4.622 30 1 HJEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ccccc3c1)/C(C)=C/CC[C@@]1(C)O[C@@H]21 653897409 HMCHNUCEOHLLKU-VRLOGGLVSA-N 418.489 4.751 30 1 HJEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3cccnc3)c2)c(F)c1 1857644458 OIXSPEWDTKLHAO-BOSPYUDASA-N 405.425 4.766 30 1 HJEF C=CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1C[C@@H]3N(C)CC2 1911577093 BJPQOIMYVRHCQT-FQEVSTJZSA-N 406.526 4.751 30 1 HJEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc(F)c1 36381516 ZAZXFGXODMEUJQ-UHFFFAOYSA-N 418.449 4.981 30 3 HJEF C=C(C)[C@H](O)Cc1c(O)c(C(=O)[C@H](C)CC)c2oc(=O)cc(-c3ccccc3)c2c1O 14586002 RAIZTULKRWIEBV-RDTXWAMCSA-N 422.477 4.580 30 1 HJEF biogenic O=C1C(O)=C(CCCCCC2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 43328106 OUZFTZXYMYKLAH-UHFFFAOYSA-N 416.429 4.720 30 1 HJEF CC1(C)CN(Cc2ccc(F)cc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 72119862 GSFJJFLJPBDGOS-SFHVURJKSA-N 406.379 4.532 30 1 HJEF CCC(=O)[C@H](C)/C=C(\C)[C@@H]1[C@]2(C)O[C@@H]2C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 140282919 VHCXZJRVPNRHEA-YXAKQPTISA-N 414.542 4.818 30 1 HJEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C#N)cc2)(C(F)(F)F)N1 587711224 WQYRIBOAPZJFSH-BMLIUANNSA-N 413.212 4.800 30 1 HJEF O=Cc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892100 YHEAZWQSGNVVDT-UHFFFAOYSA-N 414.210 4.535 30 1 HJEF Cc1ccc(C(=O)/C=C\c2nc3c(Br)cnc(Br)c3[nH]2)cc1 587968039 SEMHVJNHQUHDOD-SREVYHEPSA-N 421.092 4.687 30 1 HJEF N#Cc1cc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)ccc1Cl 1772597837 BXLZLXONIPVNNY-HDJSIYSDSA-N 405.893 4.517 30 1 HJEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1Cl 1857534790 MXEIZGBQZZIJAO-HNNXBMFYSA-N 409.338 4.940 30 1 HJEF CC[C@H]1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1 49050185 XAULKLGBXQJPRT-KRWDZBQOSA-N 403.429 4.802 30 1 HJEF CCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O 101349682 SPVXTFRUOJEREQ-PZJWPPBQSA-N 414.583 4.923 30 1 HJEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccnc(Br)c2[nH]1 587089931 JKCMMHIZCHWFMZ-UHFFFAOYSA-N 416.041 4.645 30 1 HJEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587544761 NTURVDQIVKVICN-NZQKXSOJSA-N 406.821 4.761 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc3ccccc3n2)N1 587775989 AVNYOKPMSIDIAZ-FFUDGTDTSA-N 413.290 4.694 30 1 HJEF Cc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)nc(N2CCCCC2)n1 963209883 YTIGEHWAXJDZOX-UIOOFZCWSA-N 423.564 4.988 30 1 HJEF O=C(Nc1ccc(C#Cc2ccc3nccn3n2)cc1)Nc1ccc(F)c(Cl)c1 1772652849 WXUSQSZSAKOEEJ-UHFFFAOYSA-N 405.820 4.566 30 1 HJEF Cc1cc(C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)c(F)c2)nc2scnc12 1857585078 COHAVXHYRLTHKQ-UHFFFAOYSA-N 416.441 4.543 30 1 HJEF CC=C(C)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@H]4CO4)C(C)=CC(=O)[C@H]32)C1(C)C 2356671786 LNHPOUHIIYNHNE-IEMGHMGNSA-N 400.559 4.877 30 1 HJEF Cc1ccccc1[C@H]1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c31)c1ccccc1C2=O 104142248 FBVUSNSQWKGLBV-FQEVSTJZSA-N 405.457 4.639 30 3 HJEF CC1(C)C=Cc2c(O)c3c(c(C[C@@H]4OC4(C)C)c2O1)O[C@H](c1ccc(O)cc1)CC3=O 36402213 FFNJMGHENBNOAP-OALUTQOASA-N 422.477 4.708 30 1 HJEF biogenic N#Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4cccs4)cc3)CC2)c1 45336208 XUSUMFKJPVTJGV-UHFFFAOYSA-N 416.550 4.584 30 1 HJEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2cccc3c2CCCC3)cc1 72185380 YMLLXOGEDVYIHK-UHFFFAOYSA-N 417.509 4.995 30 1 HJEF CC1(C)O[C@@H]1/C=C/[C@@]1(C)C=Cc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1 138070126 UQVWHSSJADNMTJ-MPWJHPSISA-N 422.477 4.517 30 1 HJEF CC(C)COc1cccc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587566086 TYHRVFKWZLGIOF-UHFFFAOYSA-N 400.276 4.811 30 1 HJEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(F)(F)[C@@H](F)C(F)(F)F)N1 587710589 TVJNVGMDIQZXSN-KKIHLJRUSA-N 408.155 4.873 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc(Cl)ncc12 587887924 FRJOOIMIOICPDX-UHFFFAOYSA-N 403.696 4.905 30 1 HJEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1nn(-c3ccc(F)cc3)nc12 5850636 LPNSXSQCWPKBSB-BLWYRRGNSA-N 405.517 4.952 30 1 HJEF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(/C(O)=N/CCC3=CCCCC3)c2)C1 6919244 IJQUWSSIHPETJM-IRXDYDNUSA-N 422.566 4.687 30 1 HJEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)/C(=N/O)CC[C@@]4(C)[C@@H]3CC[C@]12C 26386105 SLDFOQSQCMALNO-FXDVRQPOSA-N 403.611 4.596 30 1 HJEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Br)cc1 40392450 OKRNTJOSGKZCDM-IBGZPJMESA-N 423.328 4.559 30 1 HJEF CC(=O)CCCCC[C@H](NC(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1 40895359 GAMKVCYAHPXDHQ-QFIPXVFZSA-N 414.509 4.959 30 1 HJEF COCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1 43068813 HHPQPMZEABBAEF-IBGZPJMESA-N 404.341 4.592 30 1 HJEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)/C(C)=C\C)[C@@H]1OC(=O)/C(C)=C\C 238747574 UDEUMDOZUGPOFS-PUXQNVAISA-N 416.558 4.960 30 1 HJEF CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(C#N)cc3)CC2)CC1 473106572 XQORTTOFCIYWRP-MXVIHJGJSA-N 400.519 4.664 30 1 HJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(Br)cc1)CC2=O 587459559 YABCFQMNIDNBTB-HXUWFJFHSA-N 400.272 4.882 30 1 HJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Br)c1 587894065 RCEJRLPVFWTGBS-UHFFFAOYSA-N 415.089 4.605 30 1 HJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2 587908972 NREXDKYBSQGARX-UHFFFAOYSA-N 400.865 4.538 30 1 HJEF C=C1CCC=C(C)CC[C@@H]2C([C@H](C[C@@H]3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12 2356486168 HYWGXXPXYSEUFQ-YDXQKAQTSA-N 418.530 4.598 30 1 HJEF CC(C)=CCc1c(O)c2c(c(C(=O)/C=C/c3ccccc3)c1O)O[C@@H](C(C)(C)O)C2 13384327 XYUZWYRTIRDZMQ-VSFZPWCASA-N 408.494 4.577 30 1 HJEF CCc1sc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3cccc(F)c3)[C@@H]2CO)nc1C 95798536 RSAMPHMXYKYOSM-JAXLGGSGSA-N 407.514 4.677 30 1 HJEF CCCCCCCCCCCCCC1=C(O)C(=O)C=C(NCCCC(=O)O)C1=O 101574259 BLRBGSXHZIXFDR-UHFFFAOYSA-N 407.551 4.990 30 1 HJEF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2cccs2)nc(N)c1C#N 169327794 NOPZUQOLXLBHMV-UHFFFAOYSA-N 423.505 4.611 30 1 HJEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccc(OCc2ccccc2)c1 200823328 TZSMNPRFGHGDHP-UHFFFAOYSA-N 410.429 4.999 30 1 HJEF CC(C)(C)C(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882483 BXFROQYKJWADKE-UHFFFAOYSA-N 418.320 4.638 30 1 HJEF C=CCOc1ccc(OCC=C)n1C[C@@H](c1cccc(Br)c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c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]12 40896222 WIZSEOVKPIAUIS-WMZHIEFXSA-N 412.482 4.735 30 1 HJEF in-vivo CCOc1ccc(C(=O)CS/C(N)=N/c2cccc3ccccc23)cc1[N+](=O)[O-] 68583970 ATYLABGRTGIWEP-UHFFFAOYSA-N 409.467 4.709 30 1 HJEF biogenic O=CCCC[C@@]1(Cc2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567429 ALJROVVXRNTHPY-RDGATRHJSA-N 420.436 4.844 30 1 HJEF COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1OC 1857774610 LNQSBOCWWLGIGG-ZHACJKMWSA-N 423.490 4.679 30 1 HJEF