smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(C(F)F)nc(SCC(=O)Nc2ccc(Br)cc2F)c1C#N 13960537 CHZZIWDMSQXQOK-UHFFFAOYSA-N 430.249 4.832 30 50 IJEA C=C(C)CN1CCN(c2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n23)CC1 55453936 WQPNFABVYOEIDZ-UHFFFAOYSA-N 435.575 4.957 30 50 IJEA CN(C)[C@@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1ccc(F)cc1F 238899655 GYUQCLONIROPKZ-AWEZNQCLSA-N 437.244 4.562 30 50 IJEA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443752 YLZUMNXGXFXZNQ-FFPOYKMXSA-N 428.613 4.893 30 50 IJEA Cc1ccc(C(C)C)cc1OC(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2 3356871 LTZVNKUGZHGOSR-UHFFFAOYSA-N 431.492 4.886 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 9012878 LKZFXIFUYMTDRZ-JOCHJYFZSA-N 433.435 4.626 30 50 IJEA CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1 2542592 GDJVATHFOCCQJA-PCLIKHOPSA-N 433.533 4.933 30 50 IJEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1 815931 NJHSJGNVNVCUSP-FQEVSTJZSA-N 447.348 4.569 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9272260 JPXHDCYHPVTMCZ-XMMPIXPASA-N 443.499 4.791 30 50 IJEA C=Cc1ccc(NC(=O)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 97950863 HNJBGQAYHHAUIN-UHFFFAOYSA-N 426.210 4.564 30 50 IJEA C=CCn1cc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)c(C)n1 12437939 NJYHQVYNAYINQZ-UHFFFAOYSA-N 444.579 4.904 30 50 IJEA COc1cc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 13208571 UOUZZCVSUJVODG-GOSISDBHSA-N 446.341 4.500 30 50 IJEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 25763038 FGNAIAAWNHNLML-IBGZPJMESA-N 428.319 4.995 30 50 IJEA C=CCn1c(CN(C)Cc2cccc(OC)c2OC)nnc1SCc1cccc(F)c1 55052528 HOBUBOBOCUBPLW-UHFFFAOYSA-N 442.560 4.545 30 50 IJEA N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 624423 CFARRRSDEAZGKY-LEWJYISDSA-N 439.353 4.958 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 823445 UGNLXJLUXMMUGN-LJQANCHMSA-N 448.357 4.625 30 50 IJEA C=CCn1c(NC(=O)/C=C/c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21 1186554 NNMPGXWFUDPEIW-CCEZHUSRSA-N 426.476 4.599 30 50 IJEA COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccccc1Cl 2542583 BZKKTZKLZWOBER-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(OCc4ccccn4)c2)CC(=O)O3)C1=O 217625738 IGZFBCHBHAQNTJ-FQEVSTJZSA-N 427.456 4.971 30 50 IJEA biogenic C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 980038 SVKOTWPXSHFRBV-KGENOOAVSA-N 437.492 4.811 30 50 IJEA COc1cc2nc(/N=C/Nc3nc4cc(OC)c(OC)cc4s3)sc2cc1OC 2546353 AAKZQBUAWYNTSZ-UHFFFAOYSA-N 430.511 4.712 30 50 IJEA C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c2ccccc21 6432364 PHTHVNZZOLLDPV-LPYMAVHISA-N 443.528 4.566 30 50 IJEA Cc1cc(Cn2ccc(C(F)(F)F)n2)c(C)c(-c2c(C#N)c(N)nc3c2CCCC3)c1 16399901 LYMNJXBYCFDXSD-UHFFFAOYSA-N 425.458 4.962 30 50 IJEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)ccc1OCc1ccccc1 9108799 LAWSPIYCIORELD-AFUMVMLFSA-N 434.496 4.843 30 50 IJEA Cc1ccc(N(C)S(=O)(=O)c2cccc(C(O)=Nc3cc(C(F)(F)F)ccn3)c2)cc1 328593274 ARDVRKZBEYCWML-UHFFFAOYSA-N 449.454 4.870 30 50 IJEA C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21 2668143 MXPWAQQJEGTUKK-ZCXUNETKSA-N 426.950 4.644 30 50 IJEA CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 8426821 ADXIOSKSUIWBPO-XMMPIXPASA-N 432.520 4.701 30 50 IJEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 13319775 NVZGZUOLKNQDPL-HSZRJFAPSA-N 431.536 4.641 30 50 IJEA C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 1160014 QJJHWDXTBFOIJP-UHFFFAOYSA-N 447.391 4.889 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2C)cc1OC 1219802 SODHDBWVZCEXSM-HSZRJFAPSA-N 429.472 4.795 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1Cl 6460259 IXMOYOSTHLZVSD-FQEVSTJZSA-N 445.874 4.702 30 50 IJEA CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 12711683 FCINJIMQCGNKBO-OAQYLSRUSA-N 445.072 4.910 30 50 IJEA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443753 YLZUMNXGXFXZNQ-RWULMQDISA-N 428.613 4.893 30 50 IJEA Cc1ccc(S(=O)(=O)CCSc2nc(C3CC3)cc(C(F)(F)F)c2C#N)cc1 804086 MVTXHJIONTWMED-UHFFFAOYSA-N 426.485 4.724 30 50 IJEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)SC1=S 1186770 YIMJRXDMRLIOLF-UNOMPAQXSA-N 426.563 4.576 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 8440730 RNZMNESFGYPHKK-CLOONOSVSA-N 447.531 4.629 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 1201909 VXZUKRAFFSJKCM-JLTOFOAXSA-N 436.335 4.684 30 50 IJEA CC(C)(C)c1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 2960889 JXEVERHFZSXBLN-DHRITJCHSA-N 443.345 4.678 30 50 IJEA C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1cccs1 4508290 YHTKJZUFLYARBK-GPAMEVQUSA-N 434.384 4.573 30 50 IJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)cc1 12456404 FRIUOADZQGBFKI-RUZDIDTESA-N 425.528 4.697 30 50 IJEA Cc1ccccc1NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 12463123 NJBKJBUGUMHAQK-UHFFFAOYSA-N 444.531 4.696 30 50 IJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c2ccccc21 253409844 MNPJCNFGQWGYDN-BIFQTZPZSA-N 437.451 4.941 30 50 IJEA biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 9272025 FKTNMFHEMDFFTK-JOCHJYFZSA-N 437.536 4.526 30 50 IJEA Cc1cccc(-n2ncc3c2CCC[C@H]3NCc2ccc(C#Cc3cncnc3)cc2)c1C 11842184 QAXILEHRVYJPJI-AREMUKBSSA-N 433.559 4.846 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 252428381 BRYDCVOPMVJTDJ-OQTNZICZSA-N 427.287 4.640 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1OC 13519237 GPGZNQWPYKTSPK-HOCLYGCPSA-N 445.437 4.727 30 50 IJEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1 2553784 SNZDGZGNMRNDTI-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA N#C[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 636255 BBBUUBBLOPQMJG-QFIPXVFZSA-N 430.460 4.763 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC 637014 KZMHPYOMYZRURE-LJQANCHMSA-N 448.357 4.625 30 50 IJEA O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)c([N+](=O)[O-])c1 4528458 BMAVGTXPGDDUDO-YDZHTSKRSA-N 444.407 4.507 30 50 IJEA Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccc(Br)cc1 13468407 CVYXISCCFLQCME-AFUMVMLFSA-N 435.325 4.872 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 17057882 LEUKCEREMWSKDX-KRWDZBQOSA-N 425.897 4.591 30 50 IJEA Cc1ccc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)c1C 35109421 CVTREEBUPBDHOG-GFMRDNFCSA-N 440.867 4.577 30 50 IJEA CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1 100496584 QXTWBZLBQSGXCM-QHQVFXOCSA-N 427.551 4.698 30 50 IJEA COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc(C)c(C)s1 9064994 KNRIHXLPQPTOKK-KRWDZBQOSA-N 426.519 4.613 30 50 IJEA Cc1cc(C(F)F)nc(SCC(=O)Nc2nn(Cc3ccccc3)cc2Cl)c1C#N 19646597 QFKUDGDYAVZSMP-UHFFFAOYSA-N 447.898 4.828 30 50 IJEA COc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)N=C1C 100527825 FJXQZHPUHWELTO-HKOYGPOVSA-N 425.901 4.663 30 50 IJEA COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O 263586713 XCMQUERMTMMCBA-SYERDGIWSA-N 429.428 4.507 30 50 IJEA biogenic Cc1c(O)cc2c(c1O)C(=O)C(O)=C([C@@H]1C[C@@]3(C)CC[C@@](O)(C3)[C@@H]3[C@@H]1CCC3(C)C)C2=O 2332925097 IBBDDBXOMBFECN-KLGFSPHASA-N 440.536 4.591 30 50 IJEA COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 720135 QEOXZGHBIOGXGW-HSZRJFAPSA-N 439.552 4.881 30 50 IJEA biogenic COc1ccc(OCC#CCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 2839066 RZNNRKZGROUOSY-UHFFFAOYSA-N 430.891 4.808 30 50 IJEA N#Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(F)c1 2843270 GRGARCRKZOACLH-UHFFFAOYSA-N 448.504 4.806 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 239025495 BRYDCVOPMVJTDJ-SQINHIJSSA-N 427.287 4.640 30 50 IJEA Cc1nc(NC(=NC(=O)Nc2ccccc2)NC(=O)Nc2ccccc2)nc2ccccc12 1299229 AGXZZJOGIFNFEQ-UHFFFAOYSA-N 439.479 4.760 30 50 IJEA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C#CC(C)(C)O)o1 11661858 OXUCJHNMPYKWQW-SANMLTNESA-N 438.527 4.980 30 50 IJEA N#C[C@@H](c1ccc(Cl)cc1)c1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F 97757557 HMAUHYFQAUGNEP-ZDUSSCGKSA-N 425.869 4.531 30 50 IJEA in-vitro COc1cc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)cc(OC)c1OC 9109174 HBHUZINKNWNDNB-ZVBGSRNCSA-N 439.324 4.822 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 1464676 UPYZPVYYEXEJBI-CQSZACIVSA-N 436.276 4.529 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC(=O)c3ccc(C)cc3)c2)SC1=S 15277421 JJGUFLUKLYYRHF-UYRXBGFRSA-N 425.531 4.610 30 50 IJEA O=C(Cc1ccccc1)N[C@H](NC(=S)N=C1CCCCCC1)C(Cl)(Cl)Cl 19892558 RQQDDCREIAXJES-MRXNPFEDSA-N 434.820 4.711 30 50 IJEA CN(C)c1nc2cc(N=C(O)C3(c4cccc(Br)c4)CC(=O)C3)ccc2o1 328592915 XKWLHTCOTQBXJR-UHFFFAOYSA-N 428.286 4.545 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1 728566 FXXBCVYFSRKPIL-GOSISDBHSA-N 438.387 4.986 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1C 1167835 KJNYSNSGLDSTSW-QHCPKHFHSA-N 446.478 4.706 30 50 IJEA CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 4063575 WMGKQUGVXGSGQT-XMMPIXPASA-N 439.552 4.938 30 50 IJEA C=C(C)[C@@H]1CC=C(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)CC1 12479628 ZXZGFYQTAZTQTG-HXUWFJFHSA-N 447.019 4.862 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1OC 13519232 GPGZNQWPYKTSPK-GDBMZVCRSA-N 445.437 4.727 30 50 IJEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3)o2)cc1 170623673 XMGQPKRNRSWBHY-ZDUSSCGKSA-N 435.427 4.580 30 50 IJEA C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2c(c1)OCCO2 1193878 OMTPQHZOXVYEKB-BEIQUOEZSA-N 437.546 4.618 30 50 IJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 2501875 DWLCOMBWGIDPMH-HSZRJFAPSA-N 444.462 4.564 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 12372422 VKZVOBHILZKOID-XMMPIXPASA-N 447.560 4.595 30 50 IJEA Cn1nc(-c2ccsc2)cc1N=C(O)C(=O)Nc1cccc(Cl)c1OCC(F)F 328596701 QLIYGEXZKZLKEQ-UHFFFAOYSA-N 440.859 4.673 30 50 IJEA COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)ccc1O 1219491 FIPNWKDLZYPFQW-SWDTZWKESA-N 427.456 4.583 30 50 IJEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)cc(OC)c1OC 9014168 DIOKXIBMSBMWPY-ZVBGSRNCSA-N 439.324 4.822 30 50 IJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 20023528 MHTGKXDPFSAYBK-LJQANCHMSA-N 433.335 4.523 30 50 IJEA N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ncccn1 2872457 WHNQNKYKDSLDKM-UHFFFAOYSA-N 449.845 4.813 30 50 IJEA CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 12711680 FCINJIMQCGNKBO-NRFANRHFSA-N 445.072 4.910 30 50 IJEA C=CCN(c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(C)(=O)=O 2873848 RGOIFNKVCWEGFR-UHFFFAOYSA-N 432.851 4.563 30 50 IJEA C=CCC(O)(CC=C)CNC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 12151837 PLCDBKDJUJMTRM-UHFFFAOYSA-N 447.623 4.700 30 50 IJEA O=C1Nc2c(Br)cc(Br)cc2/C1=N\Nc1cccc2cccnc12 15018317 ZQEOTIBVLKQBMD-UHFFFAOYSA-N 446.102 4.528 30 50 IJEA C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2N1 13124787 VGXCVJYJBDMTEG-SUNKGSAMSA-N 448.543 4.625 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 13882322 QAHHOYDDXXGFCG-VWLOTQADSA-N 447.531 4.724 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 19770398 YNGOQBWTGSOKOZ-KBMIEXCESA-N 445.515 4.730 30 50 IJEA CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c(O)c1 239174262 PQJHXPTTYJVUMK-UHFFFAOYSA-N 436.368 4.975 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1OC 707604 PAGRLAYEIJBNRK-NPMXOYFQSA-N 437.923 4.883 30 50 IJEA COC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1814416 YNXPAVVCWZHXFW-JOCHJYFZSA-N 439.562 4.720 30 50 IJEA CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N)cc2O)cc1 101017593 GSQFITKLZQVKKY-UHFFFAOYSA-N 433.574 4.854 30 50 IJEA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 16425351 ZUVZRGOAYCVGIH-SUMDDJOVSA-N 425.554 4.817 30 50 IJEA C=C(C)COc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 804407 IEKZDSRRHKNUCX-HSZRJFAPSA-N 439.552 4.817 30 50 IJEA C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 12496793 KRGCLKZOZQUAFK-ABEKVIRTSA-N 444.656 4.842 30 50 IJEA endogenous,in-man CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 3670742 XCNDXXRPBKSOES-QHCPKHFHSA-N 439.458 4.555 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2F)cc1 6239694 NZELBWKHYFVMQH-QHCPKHFHSA-N 431.463 4.655 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 13387784 DXYINWGOKYZCLM-HXUWFJFHSA-N 445.874 4.702 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)c(Br)c1 1074296 HHTFZOFDEAJGJR-LJQANCHMSA-N 432.358 4.925 30 50 IJEA N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2 2881965 MLPTXJSYTLHITF-UHFFFAOYSA-N 430.942 4.933 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)[C@@H]1C[C@@H]31 239125175 KAVJCDIIBKZEAM-KSRGWACSSA-N 427.287 4.640 30 50 IJEA COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1OCc1ccccc1 795931 COILPZQUMJNNMD-UHFFFAOYSA-N 429.516 4.975 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 1117396 WZATXBOLVFYMNM-KXBFYZLASA-N 432.303 4.751 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 2758245 YPPVYBBMYQKBCC-QHCPKHFHSA-N 437.923 4.930 30 50 IJEA C[C@@H]1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1 2884936 JSHUSAUTBUYTBE-GFCCVEGCSA-N 436.503 4.867 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccco1 637182 CEAXUDOHBWGWKR-SFHVURJKSA-N 429.259 4.760 30 50 IJEA Cc1c(NC(=O)c2ccccc2Sc2ccccc2C#N)c(=O)n(-c2ccccc2)n1C 1080690 ISVJSXJOTYPHHJ-UHFFFAOYSA-N 440.528 4.760 30 50 IJEA O=C(C[C@@H]1S/C(=N/N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl 28050315 LWTVXADIWHQWKN-UABJBHNWSA-N 447.347 4.609 30 50 IJEA N#Cc1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCC2 918313 FARCGZYPALNTDZ-UHFFFAOYSA-N 443.410 4.682 30 50 IJEA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4ccc(C#CCO)s4)CC3)cc2)c1 12073709 OHYMVVSCFXABHF-UHFFFAOYSA-N 444.600 4.918 30 50 IJEA COc1ccc(-c2noc(C3CCN(c4oc(Cc5ccccc5)nc4C#N)CC3)n2)cc1 2050024825 BGODZNJYHOGFAY-UHFFFAOYSA-N 441.491 4.580 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1 1066057 FRFPCUNGVLQVDD-YADARESESA-N 430.548 4.914 30 50 IJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501862 NOEPGUSWLBDBRC-FQEVSTJZSA-N 447.516 4.503 30 50 IJEA COc1ccc(/C=C2\c3cc([N+](=O)[O-])cc(C#N)c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 100352556 MZGIFQDMJPFZCL-UBKPWBPPSA-N 444.359 4.861 30 50 IJEA CC(C)[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 218516578 RSXURMQXHSYOSG-OAQYLSRUSA-N 429.549 4.596 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 2955846 BYUUJROJTWIHID-QHCPKHFHSA-N 437.561 4.974 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(Br)c1)Nc1ccccc1-2 2977505 SUSCLTWGEXKWEZ-KRWDZBQOSA-N 443.326 4.788 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)cc1)N(C(C)=O)c1ccccc1-2 2977934 WHFRKGMDZXFBIA-QFIPXVFZSA-N 434.521 4.660 30 50 IJEA C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 12343737 HGBQRVNWSKBIQK-UDWIEESQSA-N 435.480 4.641 30 50 IJEA C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 16196196 WIZVCQYHQDTINI-PDGQHHTCSA-N 428.491 4.574 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 847667 KIUQBEUCGWSUCI-RUZDIDTESA-N 431.532 4.969 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 1201263 SHWVRBBIWSTVKO-HXOBKFHXSA-N 437.923 4.883 30 50 IJEA O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(=O)O)c1 1807535 JPPHZHRHGOAYSS-FDHBPBSMSA-N 445.500 4.550 30 50 IJEA N#C[C@@H](C(=O)CCC(=O)[C@@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 18066625 VGMMDEDWZHXPPI-OKILXGFUSA-N 430.514 4.739 30 50 IJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 19582291 HPFDALMCJKWKQF-KRWDZBQOSA-N 439.364 4.585 30 50 IJEA C=C(C)Cn1c(SCc2ccccc2)nc2ccc(I)cc2c1=O 1120806 LKPNNBQHZZPBLX-UHFFFAOYSA-N 448.329 4.870 30 50 IJEA C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 2161821 KVVOHZCRFTYQIN-WQRHYEAKSA-N 431.872 4.736 30 50 IJEA N#Cc1c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)sc2c1CCCC2 6998720 ZCXNLIWZPVRBQL-UHFFFAOYSA-N 429.958 4.668 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1 9512410 BWIZJLDPDGHFAT-QHCPKHFHSA-N 429.472 4.931 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccc1Cl 2447350 ATSYHNXOWKXJDZ-UHFFFAOYSA-N 444.944 4.533 30 50 IJEA C=CCC[C@H](CC(C)C)C(=O)N[C@](C)(CNC(=O)C1(CC=C)CCCC1)Cn1cccn1 1875294793 XMCOGVYXJHPARG-RCZVLFRGSA-N 442.648 4.639 30 50 IJEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2867332 ZOCFNXMSQVZDNF-UHFFFAOYSA-N 432.545 4.969 30 50 IJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c2ccccc21 253409352 LRUYTPRURBPTSD-BIFQTZPZSA-N 437.451 4.941 30 50 IJEA biogenic COc1ccc(/C=N/OC(=O)COc2cc(C)cc(C)c2)cc1COc1ccc(F)cc1 2747193 CYUKMZVHNYJPCH-MZJWZYIUSA-N 437.467 4.986 30 50 IJEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O 1772492619 VUKILELVYWEYTE-HKMSDQEBSA-N 440.584 4.592 30 50 IJEA CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2332919338 LEYMLXJUSNJOTQ-BZMPXTDHSA-N 433.592 4.501 30 50 IJEA C=C(C)CN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1cccnc1)C2 14998509 HIGKEWGQZXFUBT-XMMPIXPASA-N 445.588 4.969 30 50 IJEA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CC[C@@H](N(C)c2cccc(C#N)c2)C1 1300019605 ZZTBPAJDCTWIIN-QGZVFWFLSA-N 438.890 4.665 30 50 IJEA COc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC 1156028 HTHOYZSKPHBSCV-QHCPKHFHSA-N 439.552 4.938 30 50 IJEA O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2)cc1 25783244 XXNVWZKQRWOYIA-OEAKJJBVSA-N 428.408 4.802 30 50 IJEA CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@H]3CC[C@H](C3)C2=O)c(Cl)c1 43058493 VIXCLRUCUMWJFF-KGLIPLIRSA-N 446.977 4.972 30 50 IJEA in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O 252680089 VUKILELVYWEYTE-PDVSWFIFSA-N 440.584 4.592 30 50 IJEA biogenic C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1F 2886381 SOEQWWZOPZZTKD-UHFFFAOYSA-N 426.517 4.790 30 50 IJEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 8469343 AGCULGAKHCAUSH-QFIPXVFZSA-N 432.476 4.550 30 50 IJEA C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(C)s2)n1-c1ccc(F)cc1 14981176 SYCVTRCWWOHOSV-UHFFFAOYSA-N 436.965 4.593 30 50 IJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 19771117 RHBLPISLRSGVMX-XMMPIXPASA-N 431.532 4.782 30 50 IJEA CC(=O)Nc1cc(OCc2ccc(C#N)cc2F)c(Br)cc1Br 170611065 YAVFKMXRZJKVKY-UHFFFAOYSA-N 442.082 4.760 30 50 IJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccccc2OC)CC(=O)O3)C1=O 263585041 DKHCANVZRIYOQP-QLTNSANVSA-N 428.440 4.761 30 50 IJEA biogenic O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Cl 2519955 YZRBKHGDQRJZID-YDZHTSKRSA-N 449.315 4.525 30 50 IJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](CC(C)C)CC(=O)O3)C1=O 253409920 MPKONUVXASHGLN-IZBZYRJBSA-N 438.476 4.767 30 50 IJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 651755 RKSCFHHPXCLTBH-UUOWRZLLSA-N 435.495 4.759 30 50 IJEA O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 12275932 GOMFQOTWSUTRJN-NARKXODRSA-N 430.489 4.676 30 50 IJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OCC)c(OCC)c2)cc1 13568584 IKVACRCQGSUKKO-FPOVZHCZSA-N 449.547 4.887 30 50 IJEA Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 9043034 QZEQDQDERFIUTM-KRWDZBQOSA-N 425.897 4.591 30 50 IJEA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 14980408 FLSYLIURCYTTJC-IBGZPJMESA-N 442.600 4.949 30 50 IJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)oc12 1108882 DGXBPHUNGWHTGQ-OAQYLSRUSA-N 447.418 4.952 30 50 IJEA C#CCN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 12342645 UFAHVXATRFMFLS-HYARGMPZSA-N 443.480 4.787 30 50 IJEA O=c1c(/C=N/Nc2ccccc2)c(Sc2nc3ccccc3s2)nc2ccccn12 13590939 DLLQJLWLNJUPCZ-OEAKJJBVSA-N 429.530 4.901 30 50 IJEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 105214397 XSVHTARFIJBVCC-QQLKLSSBSA-N 427.287 4.785 30 50 IJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9313316 FQCFGEMCSAOZGA-LJQANCHMSA-N 435.277 4.627 30 50 IJEA C=CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 13914413 VEGFZQXELFPANI-FQEVSTJZSA-N 441.915 4.570 30 50 IJEA Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1 21991814 XEZIFGWTSLOMMT-MEFGMAGPSA-N 429.501 4.523 30 50 IJEA in-vitro CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 230152189 PISBXOSRQKEKKG-VYIHJZDSSA-N 428.598 4.758 30 50 IJEA C=CC[C@]1(O)[C@@H](C)[C@@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]1C 239284692 BXFWZVIPUFEVJH-RFHDYNGLSA-N 441.568 4.686 30 50 IJEA CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)cc1 9310198 LATACXPLQZWKJC-SEYXRHQNSA-N 426.519 4.560 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 9472415 FDOUMZQRRUGMKW-QFIPXVFZSA-N 435.451 4.904 30 50 IJEA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O 11679756 XDXWLKQMMKQXPV-QYQHSDTDSA-N 442.475 4.565 30 50 IJEA fda COc1ccc(Cl)cc1CN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n23)CC1 19808875 DRWNZOWTYZFKHH-UHFFFAOYSA-N 445.954 4.652 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 2775331 MWUHPVUASZZKHS-CPJSRVTESA-N 449.522 4.767 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccc(Br)cc2c1=O 12379109 BBWUVEXQPHAGCM-UHFFFAOYSA-N 449.757 4.973 30 50 IJEA COc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1Br 19791177 STHGLAONPASUDS-PCLIKHOPSA-N 438.369 4.763 30 50 IJEA CC(C)(O)C#Cc1ccc(CN2CCC(c3[nH]ncc3CCc3ccccc3)CC2)cc1 20908296 QIINAMHCMBCYGS-UHFFFAOYSA-N 427.592 4.697 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(Cl)cc2)ncc(-c2ccc(OC)cc2)c1=O 636627 KEOJJXGQAVVYNU-UHFFFAOYSA-N 426.925 4.733 30 50 IJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C 2776410 NJZDZCSEIGJSNX-JOCHJYFZSA-N 429.582 4.738 30 50 IJEA CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 11841539 ZOCVGBOVAZKJLA-UHFFFAOYSA-N 433.592 4.587 30 50 IJEA C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C 22454243 LBLDMHBSVIVJPM-YZIHRLCOSA-N 435.612 4.544 30 50 IJEA in-vivo COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC 19536471 GIURNMXGBOXESZ-JOCHJYFZSA-N 425.525 4.548 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1C 1154766 DLGWCUPTTWXSIY-HSZRJFAPSA-N 428.488 4.567 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 6460120 BOXYWNMSNSGTBA-FQEVSTJZSA-N 445.874 4.702 30 50 IJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8987452 AUDILDPZSDCYHS-OAQYLSRUSA-N 435.911 4.514 30 50 IJEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccco3)n2)cc1 1857798669 VQJCYBOWNLMCKZ-UHFFFAOYSA-N 447.438 4.763 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O 15012847 FERJEOCGMIHHDF-WOJGMQOQSA-N 431.872 4.736 30 50 IJEA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CC/N=C(/O)c1cc(F)cc(Cl)c1O 328598896 OTDBNFVZFLKTEO-MRXNPFEDSA-N 431.895 4.612 30 50 IJEA N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(Cc2ccccc2)CC1 1857800137 MMBNUXXHAOADND-UHFFFAOYSA-N 440.503 4.707 30 50 IJEA C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 9805869 CEZPPVPLFSOVQB-SFHVURJKSA-N 448.508 4.583 30 50 IJEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 15070813 QELPOVOUSULFHC-SFTDATJTSA-N 445.523 4.516 30 50 IJEA C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@](C)(O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 29550140 KRGCLKZOZQUAFK-MIKOUBCXSA-N 444.656 4.842 30 50 IJEA CN(C)[C@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1ccc(F)cc1F 238899658 GYUQCLONIROPKZ-CQSZACIVSA-N 437.244 4.562 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)SC1=S 8397479 LYYKGVKFBVSRLB-LICLKQGHSA-N 443.462 4.683 30 50 IJEA C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1OC 2844740 XBCBKLVTQGKFLU-PXNMLYILSA-N 449.246 4.820 30 50 IJEA COc1cc(OC)c(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1 1478088 QXXOUOWOMGGIBJ-YDZHTSKRSA-N 426.542 4.813 30 50 IJEA C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(Cl)c4)CC3)=NC2=O)cc1 2315150 BCALERRPQOEXOG-RCCKNPSSSA-N 439.968 4.697 30 50 IJEA O=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccc(OC(F)F)c1 20028578 DBMCYOMSWJZYFP-BQYQJAHWSA-N 440.412 4.821 30 50 IJEA FC(F)(F)C(F)(F)CO[C@](F)(Br)[C@](F)(Br)C(F)(F)F 95676731 XLBTXLUOMWOOEO-DMTCNVIQSA-N 439.869 4.842 30 50 IJEA in-vitro Cc1nn(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1Br 2791648 GSNDHOOAWHISHV-GFCCVEGCSA-N 435.391 4.677 30 50 IJEA COc1cc(CCO)ccc1N=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 328594435 JTFGILVONNZXBB-UHFFFAOYSA-N 430.913 4.834 30 50 IJEA N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1cccc(Br)c1 624406 XNYQRVTZNMFKOB-LEWJYISDSA-N 439.353 4.958 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)cc1 20135487 OPBDCUHRDBCEEQ-HSZRJFAPSA-N 432.520 4.661 30 50 IJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1 217916817 NQRYIOZJFVFIMT-UUMRFZBWSA-N 428.440 4.761 30 50 IJEA biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 2771729 ZRSZPQVCDJOBPT-AVRWGWEMSA-N 447.531 4.716 30 50 IJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 19973789 NSABSGAHJPSGTN-IBGZPJMESA-N 432.973 4.712 30 50 IJEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 9472190 URTVQUFOHVGPAV-QHCPKHFHSA-N 446.478 4.570 30 50 IJEA C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(Cc4cnc5ccccc5c4)c(=O)c23)C1 11790221 DCWAYBCKCWRVED-HXUWFJFHSA-N 444.604 4.810 30 50 IJEA C[C@H](NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@@H]13 252695041 UCGGMGKWGSQOAU-NDBXOTMGSA-N 427.629 4.564 30 50 IJEA biogenic O=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(OC(F)F)cc1 20028584 XSQFXDLVAXACFK-CMDGGOBGSA-N 440.412 4.821 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 55132137 ZHNUEGQYVHAZLT-AREMUKBSSA-N 436.615 4.725 30 50 IJEA C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2Cl)cc1 13882233 VAHIENXBWLQNBN-XYGWBWBKSA-N 441.940 4.603 30 50 IJEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 17097353 UJTHIHCNSPWZIX-GXTWGEPZSA-N 431.275 4.906 30 50 IJEA COc1cc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc(OC)c1OC 35302793 HNYMRQBWNRUCOR-SNAWJCMRSA-N 427.678 4.730 30 50 IJEA OC(=Nc1cnc2c(Br)cccn12)c1ccccc1OCc1cscn1 328591804 NPRLRUSFPWGXMV-UHFFFAOYSA-N 429.299 4.769 30 50 IJEA C#CCN(CC(C)C)C(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC 1875334952 MQXSQXPHCYIOPK-JYFHCDHNSA-N 432.564 4.606 30 50 IJEA COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 9235789 KVSORDVLKMXYEE-NTEUORMPSA-N 433.416 4.727 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)cc1OC 9559931 NHTKZPDGMVMUGO-ZIAGYGMSSA-N 429.875 4.501 30 50 IJEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@@H](C)c1csc(C)n1 14982434 JZOFPBBIYRHCLP-ZDUSSCGKSA-N 433.961 4.999 30 50 IJEA CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 16345381 YKVSPWSTXCBDND-ACJLOTCBSA-N 439.581 4.870 30 50 IJEA CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 8743877 ZZRYYUIYFIHXRV-INIZCTEOSA-N 425.535 4.680 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Cl)c1 15321595 MDBKIYPUZYYUMY-ZPDQPEGFSA-N 426.900 4.580 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 19770229 ZBTFNBZUHCSGGU-UTKZUKDTSA-N 429.944 4.666 30 50 IJEA biogenic C=CCOc1cc(Br)c(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC 2085913 FHYBBVMXPMRZGQ-BOPFTXTBSA-N 428.282 4.757 30 50 IJEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)c1 13519304 QLZGJNRVMXTCRK-KDOFPFPSSA-N 445.437 4.727 30 50 IJEA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 1175465 JOMQWIATSOAWFP-NRFANRHFSA-N 427.426 4.707 30 50 IJEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(SC)cc2)C1=O 6378664 FEDLEKBKSTYWNV-AQTBWJFISA-N 427.547 4.961 30 50 IJEA CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 8780560 CAQUCIBDGQDLEA-NVQXNPDNSA-N 445.559 4.800 30 50 IJEA Cc1ccc(NC(CCCN2C(=O)c3ccccc3C2=O)=C2C(=O)CC(C)(C)CC2=O)cc1 12447807 OJIUWKNURHCBBR-UHFFFAOYSA-N 444.531 4.696 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(OC)cc2)SC1=S 15800650 XMBMUSLKNXRFIB-HKWRFOASSA-N 427.547 4.540 30 50 IJEA C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1 19635063 AVHDCMJOXPZXRP-XYGWBWBKSA-N 441.940 4.603 30 50 IJEA N#C[C@@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 727257 FLXVJMMEHYRKEO-CYBMUJFWSA-N 444.354 4.618 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc(C)c(C)c2c1=O 1147496 OIIMUJGIQAFRLH-UHFFFAOYSA-N 449.985 4.654 30 50 IJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 9043031 QZEQDQDERFIUTM-QGZVFWFLSA-N 425.897 4.591 30 50 IJEA C=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc3c(c2)OCO3)cc1 12243657 SKRQGEHFAKGICM-UHFFFAOYSA-N 436.895 4.784 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 16393440 CTCTXJMRPBKVCM-KOSHJBKYSA-N 425.488 4.675 30 50 IJEA O=C(Nc1c2c(nc3c1CCC3)CCCC2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8453890 VNODCCGFILQIHH-UHFFFAOYSA-N 434.302 4.856 30 50 IJEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)c1 9559988 SOUSILJDXCIZMZ-SWLSCSKDSA-N 429.875 4.501 30 50 IJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 909210 PBMIJXGCIDSUHA-DEOSSOPVSA-N 441.483 4.504 30 50 IJEA C[P@@](=O)(O)O[C@@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 100293448 JDVXCRPTWFZAGI-QPUJVOFHSA-N 432.175 4.754 30 50 IJEA C=CCn1c(SCCC2CCN(C(=O)OC(C)(C)C)CC2)nnc1-c1ccncc1 170605522 BRTCYLGFYYAWDJ-UHFFFAOYSA-N 429.590 4.655 30 50 IJEA O=C1/C(=C\c2ccc3c(c2)CCO3)C[C@](O)(C(F)(F)F)C/C1=C\c1ccc2c(c1)CCO2 252666131 AOVPDGLGIALNRM-BBMLPHBDSA-N 442.433 4.680 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccs3)c(OCC)c2)SC1=S 2993291 HLLVGJHZZZKKBU-SFQUDFHCSA-N 431.560 4.753 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9445607 NXFWHMFESKHNHB-ZDUSSCGKSA-N 428.554 4.883 30 50 IJEA COc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1OC 9013274 NUSSVKJWMPGUTO-QFIPXVFZSA-N 446.507 4.601 30 50 IJEA N#C[C@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1cccc(Br)c1 624410 XNYQRVTZNMFKOB-SFTDATJTSA-N 439.353 4.958 30 50 IJEA C=CCn1c(SCCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 1131851 CCIBMDSZIHHJRZ-UHFFFAOYSA-N 439.606 4.952 30 50 IJEA COc1cc2c(cc1OC)/C(=N/N=C(/C(=O)c1ccccc1)c1ccccc1)NC(C)(C)C2 709992 HDVJKOXLGHJKJI-RMLRFSFXSA-N 441.531 4.662 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 797872 IHNIOWSEACYVND-OAQYLSRUSA-N 442.427 4.596 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC 1201544 RCTHLRDVYRJYCO-BVZFJXPGSA-N 447.531 4.629 30 50 IJEA CN(C)N1C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@@H](c1ccccc1)CC2=O 1430002 CTGRLVJWONONRI-IEBWSBKVSA-N 428.454 4.899 30 50 IJEA N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1 2867168 XWHYBRUATHBROV-UHFFFAOYSA-N 446.466 4.834 30 50 IJEA O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)c(Cl)c1 15768375 XORZSQGLUBHUOE-OAHLLOKOSA-N 427.357 4.620 30 50 IJEA CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccc2c(c1)OCO2 100913907 CJHAFSLTGIYZFY-HXUWFJFHSA-N 429.476 4.507 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1OC 707602 PAGRLAYEIJBNRK-IQMFZBJNSA-N 437.923 4.883 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)cc2)SC1=S 2966761 CSNVUUUWYXSZOG-XSFVSMFZSA-N 427.547 4.540 30 50 IJEA COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc(C)c(C)s1 9064993 KNRIHXLPQPTOKK-QGZVFWFLSA-N 426.519 4.613 30 50 IJEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N[C@H](C)c3cccc(C(F)(F)F)c3)o2)cc1 170623674 XMGQPKRNRSWBHY-CYBMUJFWSA-N 435.427 4.580 30 50 IJEA C=C(CN1CCCc2c(F)c(F)cc(F)c21)C(=O)N[C@@H](c1ccccc1)c1cccnc1 2325826098 OPOLZXFIDJNRCX-QHCPKHFHSA-N 437.465 4.714 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 9007729 PUQWJMASLSCHAD-XMMPIXPASA-N 440.499 4.733 30 50 IJEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 17097358 HFPHKLUMSXQRCY-IAQYHMDHSA-N 431.275 4.906 30 50 IJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccs1 714091 QANQLICHDMFPKV-LJQANCHMSA-N 428.941 4.746 30 50 IJEA N#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(N2CCOCC2)cc1C#N 1099275 BTENISUSESNRJW-UHFFFAOYSA-N 433.471 4.669 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(C)cc2OC)SC1=S 22310441 USZABEOJLJPWIO-QNGOZBTKSA-N 441.574 4.849 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(-c4ccc(C(=O)O)cc4)o2)CC(=O)O3)C1=O 217745297 XOKQHIMJBVYBBF-MRXNPFEDSA-N 430.412 4.955 30 50 IJEA biogenic CSc1nccn1-c1cccc(C(O)=Nc2ccccc2S[C@H]2CCN(C)C2=O)c1 328593444 PKNNRAYHRNROKC-IBGZPJMESA-N 438.578 4.553 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 1464675 UPYZPVYYEXEJBI-AWEZNQCLSA-N 436.276 4.529 30 50 IJEA COc1ccc(N2N=C(C(C)=O)S[C@]23SC(C(C)=O)=C(C)N3c2ccccc2)cc1 2203926 SKGODQIFRRESDE-QFIPXVFZSA-N 439.562 4.836 30 50 IJEA Cc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 9013700 QNWQMKLDUOUMPN-JOCHJYFZSA-N 425.467 4.767 30 50 IJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)c(OC)c1 253414517 XRYLMGCWWZCPDO-ZIHVZMLCSA-N 428.440 4.761 30 50 IJEA biogenic N#Cc1c(-c2ccccc2)[nH]c(SCC(=O)N(c2ccccc2)c2ccccc2)nc1=O 12731892 WQNABKDPRYUDMH-UHFFFAOYSA-N 438.512 4.766 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccccc1C 16393149 RGSDHPUKWZTNFR-KBMIEXCESA-N 430.548 4.596 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 16731568 AIRXVTNTFOJZML-QHCPKHFHSA-N 435.520 4.600 30 50 IJEA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C\Nc2ccc(Cl)cc2Cl)C(=O)[C@@H]1C(=O)OC 22342229 KGOWJVJUFBNYEV-DBYBIUAXSA-N 444.380 4.768 30 50 IJEA N#Cc1c(NC(=O)c2ccccc2Cl)n(CC2CCOCC2)c2nc3ccccc3nc12 1776005716 NIIRFNURMRXNDQ-UHFFFAOYSA-N 445.910 4.788 30 50 IJEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 1131281 XVEXUUGCUPHNRD-QHCPKHFHSA-N 436.305 4.596 30 50 IJEA C[C@@H](O)COc1ccccc1CNC(=O)Nc1ccc(Oc2cccc(F)c2C#N)cc1 1875260018 TWGORGSMIFHKQC-MRXNPFEDSA-N 435.455 4.571 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 1077673 CTCTXJMRPBKVCM-HOYKHHGWSA-N 425.488 4.675 30 50 IJEA C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCCC3 710077 KHDDARNVCAIAPZ-UHFFFAOYSA-N 426.563 4.602 30 50 IJEA COc1ccc(NC(=O)C[C@H]2S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1 101123638 JKDGIAXNGCBGJK-JXDROGBKSA-N 443.613 4.989 30 50 IJEA C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1O 1105666 ZEZLHKYOGQEOOF-UHFFFAOYSA-N 449.561 4.691 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccco1 1118832 SZVOKPVZESUCHC-OFNKIYASSA-N 445.471 4.829 30 50 IJEA C=CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 9260658 DJGHFJZRBPFFJJ-MHWRWJLKSA-N 433.689 4.765 30 50 IJEA CNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(N(C)C)n1 2831366 YHDIAQIJNQBALX-UHFFFAOYSA-N 444.380 4.605 30 50 IJEA CCOc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC 245318937 XQDQCEMJYLQKKO-UHFFFAOYSA-N 427.548 4.815 30 50 IJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1Cl 1443412 JLMASIYSUHFGTF-YIKPVDIZSA-N 440.927 4.970 30 50 IJEA COc1cc(/C=C/C(=O)c2cc(Br)cc(Cl)c2O)cc(OC)c1OC 4252498 HGJOJJPHZGWPHR-SNAWJCMRSA-N 427.678 4.730 30 50 IJEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3Cl)S2)cc1 12197154 FEGNNONSLMMUCG-HPMPDSITSA-N 436.364 4.945 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1 13550466 SJLQBAKEHSSHNZ-OAQYLSRUSA-N 440.609 4.966 30 50 IJEA CCCOc1cc(Cl)c(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1OC 13915143 PFYBEADFTZPJSW-VCHYOVAHSA-N 447.900 4.937 30 50 IJEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CN[C@H](C)c1csc(C)n1 14982435 JZOFPBBIYRHCLP-CYBMUJFWSA-N 433.961 4.999 30 50 IJEA C=CC[C@]1(O)[C@@H](C)[C@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]1C 239284691 BXFWZVIPUFEVJH-KPCIKYAGSA-N 441.568 4.686 30 50 IJEA COc1ccc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)cc1O 2860662 XFAMJSBTHHESGH-RUZDIDTESA-N 442.515 4.710 30 50 IJEA COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 19867298 MHVYNFWSDUPWPP-QHCPKHFHSA-N 425.525 4.548 30 50 IJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)NC2=O)c(C)c1 22309737 YFQIKBGAGKBAJM-DEDYPNTBSA-N 433.558 4.901 30 50 IJEA O=S(=O)(N/N=C\c1cccc(OCc2c(F)cccc2Cl)c1)c1ccc(F)cc1 32577642 WEJRHXOCYXPLFG-MSXFZWOLSA-N 436.867 4.510 30 50 IJEA COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3ccco3)C1=O)OCO2 245309458 DDHJLFHPQQLAAL-LUGDRWCKSA-N 434.473 4.821 30 50 IJEA C[P@](=O)(O)O[C@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 245380733 JDVXCRPTWFZAGI-PELKAZGASA-N 432.175 4.754 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 252428382 BRYDCVOPMVJTDJ-SWCKUXOLSA-N 427.287 4.640 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccc([N+](=O)[O-])c1 1123038 MUDCXYHDUOYVMO-UHFFFAOYSA-N 447.879 4.563 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 1201269 SHWVRBBIWSTVKO-SBUREZEXSA-N 437.923 4.883 30 50 IJEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2CC[C@H]2CCCN2C(=O)OC(C)(C)C)N=N1 2325895068 XWPAORCJRQBOOU-WOJBJXKFSA-N 430.593 4.903 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)o2)cc1 12618304 ZLYHIAVWACTZAW-QHCPKHFHSA-N 431.488 4.808 30 50 IJEA CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2OC)cc1 2958539 MGNHDVFTYCTMGY-PASSITCSSA-N 428.920 4.794 30 50 IJEA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 8385164 GWEUAOVDDMRLAS-YIGGXCJMSA-N 435.471 4.994 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(Br)c1 12385056 KFPOOBLYEBYBKQ-OACQNMCBSA-N 441.325 4.680 30 50 IJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc3c(c2)OCO3)C1=O 13940690 QEJKSXGMRYAGGU-MFOYZWKCSA-N 429.881 4.612 30 50 IJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2sccc2C)n1C 14982678 XIRPBFYKMZPHKF-INIZCTEOSA-N 433.002 4.743 30 50 IJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O 1167106 HBGJSVFNTRRUTA-NYHFZMIOSA-N 438.439 4.883 30 50 IJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)c1 9108796 FSZIUAMUSVZXLB-RGVLZGJSSA-N 433.331 4.660 30 50 IJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ccc([N+](=O)[O-])cn3)c2C#N)C1 12381391 RABPVZMQZCVBIJ-LBPRGKRZSA-N 430.555 4.805 30 50 IJEA COc1cccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 27532602 UNOZXUVFHHLNFH-JOCHJYFZSA-N 445.544 4.912 30 50 IJEA CN1CCN(N=C2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1 253533615 ODDWMTINKZQETM-SUOHBNLDSA-N 449.639 4.572 30 50 IJEA biogenic CCc1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 847668 KIUQBEUCGWSUCI-VWLOTQADSA-N 431.532 4.969 30 50 IJEA C=CCn1c(SCC(=O)Nc2c(F)cccc2F)nc2sc3c(c2c1=O)CCCC3 952423 NATRBAAWMWVLGM-UHFFFAOYSA-N 447.532 4.532 30 50 IJEA N#Cc1ccccc1CSc1nnc(NC(=O)c2ccccc2Br)s1 1142344 ZHAUUDZBJDDPIT-UHFFFAOYSA-N 431.340 4.717 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 9122156 PSENJWHLVKUKJA-LJQANCHMSA-N 436.464 4.630 30 50 IJEA CC1(C)CC(=O)c2cc(C(=O)Nc3cccc(C#N)c3)c(=O)n(-c3ccc(Cl)cc3)c2C1 1139594 NDRAOHMZGSTHIP-UHFFFAOYSA-N 445.906 4.770 30 50 IJEA C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 2544628 OEYYJNHFCPEPCD-UHFFFAOYSA-N 427.961 4.769 30 50 IJEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8433418 OETJSYXGMMVLTI-UGKGYDQZSA-N 439.508 4.524 30 50 IJEA COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 36026173 GGGGHYHIAAOWRH-UHFFFAOYSA-N 441.480 4.709 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 635168 YUOONUZOOWRHAE-INIZCTEOSA-N 446.315 4.936 30 50 IJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 909206 PBMIJXGCIDSUHA-XMMPIXPASA-N 441.483 4.504 30 50 IJEA C=C(C)COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)ccc1OC 1193595 WPFVNGBPBYUJOM-PXNMLYILSA-N 428.828 4.556 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1O 1061919 GIHZJCOXLIEYFA-UHFFFAOYSA-N 434.443 4.586 30 50 IJEA COc1cc(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OC(C)C 1126727 YONDWWOBHVRUQI-HXUWFJFHSA-N 430.957 4.655 30 50 IJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3)CC(=O)O4)C2=O)cc1 217922095 OQJUQAVLPBUBCN-ZWAQGKOVSA-N 428.440 4.761 30 50 IJEA biogenic Cc1ccc(C(=O)N2[C@H](C)CN(C(=O)C(C)(C)C)C[C@H]2C)cc1N=C(O)c1ccccc1 328592973 LXAFOXZRWKBOAE-RTBURBONSA-N 435.568 4.739 30 50 IJEA CCOC(=O)c1c(NC(=O)c2cc(C#N)cs2)sc(C(=O)Nc2ccccc2)c1C 437292935 MZALNBKYVGOZHL-UHFFFAOYSA-N 439.518 4.671 30 50 IJEA COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 626612 VFWGDYIJAXYPDF-HSZRJFAPSA-N 425.525 4.548 30 50 IJEA COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 1010062 PVORHCXTULLPFG-QHCPKHFHSA-N 431.536 4.641 30 50 IJEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 9020013 SITNLGIFDYYOHQ-HXUWFJFHSA-N 433.847 4.821 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Br)cc1 1117416 WXMXPMBIEMTZFE-UHFFFAOYSA-N 447.333 4.764 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 1167707 WSSVDJVQYHFWBP-OAQYLSRUSA-N 434.879 4.522 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1 13464967 HTRITZQUAKWOAU-QHCPKHFHSA-N 441.524 4.916 30 50 IJEA COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 828737 PYHWTCDGAJHFQK-UHFFFAOYSA-N 426.509 4.810 30 50 IJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 2055381 MQMKEWALJFTZDQ-LJQANCHMSA-N 430.342 4.782 30 50 IJEA COc1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 3212834 OECBMQLJKAZXEC-KRWDZBQOSA-N 444.771 4.655 30 50 IJEA CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccc3c(c2)OCO3)C1 100424787 NPEDTAYUQWUSQP-UHFFFAOYSA-N 426.513 4.727 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1F 1058107 NKBWKVBFZWWAMM-UHFFFAOYSA-N 447.333 4.764 30 50 IJEA O=C(O)c1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)cc1 13154994 DGHZMBHUUITTPP-HXUWFJFHSA-N 445.500 4.550 30 50 IJEA C=C(C)Cn1c(SCC=C(C)Cl)nc2ccc(I)cc2c1=O 2049369176 FKSGTMBPAWXUDH-UHFFFAOYSA-N 446.741 4.812 30 50 IJEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 8738020 TVVXNFVELUDSKM-NRFANRHFSA-N 436.439 4.692 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 15961581 KFIOYFNTVQOZBK-NRFANRHFSA-N 443.503 4.566 30 50 IJEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 9014308 OHYNXHHHYRMDMN-VXLYETTFSA-N 431.202 4.972 30 50 IJEA CCOC(=O)[C@@H](C)Sc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N 663404 ISJQCYSRLXQRPS-LLVKDONJSA-N 440.443 4.700 30 50 IJEA Cc1nn(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1Br 2791647 GSNDHOOAWHISHV-LBPRGKRZSA-N 435.391 4.677 30 50 IJEA C=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 1120781 FJQANAGXCSOGTA-CQSZACIVSA-N 440.590 4.843 30 50 IJEA O=C(Cc1ccccc1)N[C@@H](NC(=S)N=C1CCCCCC1)C(Cl)(Cl)Cl 19892555 RQQDDCREIAXJES-INIZCTEOSA-N 434.820 4.711 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 239125177 KAVJCDIIBKZEAM-WFZKYBPWSA-N 427.287 4.640 30 50 IJEA Clc1ccccc1/C=C/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 4953947 WHBPKKYZXJNKAR-GTDGPUSRSA-N 425.968 4.617 30 50 IJEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccccc2Cl)C1=O 9721135 KUUBPOCEZVGGSA-WJDWOHSUSA-N 430.869 4.792 30 50 IJEA C=CCN(CC=C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccnc1)C2 12167618 IOIHRIQRRSNDLH-DEOSSOPVSA-N 443.572 4.745 30 50 IJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 19228292 QFXJORXBXILPEJ-QHCPKHFHSA-N 446.503 4.942 30 50 IJEA CCCNC(=O)c1c(/N=C/c2ccc(COc3cccc(Cl)c3Cl)o2)cnn1C 2798056 JPTUIEUAPMDGEY-YSURURNPSA-N 435.311 4.789 30 50 IJEA COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O 8695508 BVURMOMMQMGUNG-BUVRLJJBSA-N 427.468 4.519 30 50 IJEA Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)no1 21722765 FCKNHEWSTRHOEO-HSZRJFAPSA-N 434.521 4.664 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(OC)cc3)cc2)SC1=S 22257680 IRNXETAQTZTDSQ-LTGZKZEYSA-N 441.574 4.930 30 50 IJEA CCOC(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 101671446 JYVHDSRUOTWITJ-DJKKODMXSA-N 427.092 4.845 30 50 IJEA Cc1cccc(Br)c1/C(O)=N/C[C@H](c1ccc(Cl)cc1)N1CCOCC1 328593781 ITXRQQNIYXFSSS-GOSISDBHSA-N 437.765 4.789 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 9012222 NCWYVRBZBKFVHY-NRFANRHFSA-N 432.407 4.512 30 50 IJEA COc1cc(/C=C2/C[C@@H](C)C/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O 253427137 LFKMHTCTEVZNSZ-KEPGDJFASA-N 440.492 4.598 30 50 IJEA COc1ccccc1[C@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CCC2 9861112 SSOWPXBSIVFRMT-QFIPXVFZSA-N 445.544 4.912 30 50 IJEA CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 11817427 KHDRPQMMAVIHIW-HSZRJFAPSA-N 445.538 4.577 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 15931825 QDHBMDCBTJTFFS-HSZRJFAPSA-N 441.911 4.961 30 50 IJEA C=CCn1c(SCCc2ccccc2)nc2ccc(I)cc2c1=O 1109239 XIWCJAFXFIUNDI-UHFFFAOYSA-N 448.329 4.522 30 50 IJEA C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)c(OC)c1 12285232 SPBUDTKIXORSDK-MOSHPQCFSA-N 444.940 4.674 30 50 IJEA COc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1OC 17014974 NUSSVKJWMPGUTO-JOCHJYFZSA-N 446.507 4.601 30 50 IJEA C[P@](=O)(O)O[C@H](c1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 2318709 JDVXCRPTWFZAGI-PRHODGIISA-N 432.175 4.754 30 50 IJEA COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1cccnc1 9186477 MSVPYESUPQLJIJ-OAQYLSRUSA-N 434.879 4.522 30 50 IJEA CCCCCCCCc1ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc1 72399700 RYOKCHIAMHPMLV-UHFFFAOYSA-N 433.589 4.523 30 50 IJEA in-vitro CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 1127635 ZZBVMGFDQFHUGN-ZDUSSCGKSA-N 443.594 4.669 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 239025492 BRYDCVOPMVJTDJ-ZAPXENDGSA-N 427.287 4.640 30 50 IJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 8859837 XTSCXIOJEFAGTN-HSZRJFAPSA-N 446.478 4.788 30 50 IJEA COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 18098411 SFRBZVFBFHIPIO-JOCHJYFZSA-N 445.544 4.538 30 50 IJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccsc2)C2=C(CCCC2=O)N1 27533076 JPPAMRQNXCKDIR-SFHVURJKSA-N 444.354 4.512 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 726630 ZTFUBUHAVFAYFK-HSZRJFAPSA-N 425.525 4.548 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 9086130 SXWMAAGMEREZFE-HSZRJFAPSA-N 437.536 4.569 30 50 IJEA Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1 18090606 BTMBOLBHLKUBQE-AFUMVMLFSA-N 435.325 4.872 30 50 IJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 207879775 NVDRGPPPXFAGKT-URXFXBBRSA-N 431.580 4.860 30 50 IJEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1ccc(-c2nccs2)cc1 218547901 QLRDMLUTHVEZPX-UHFFFAOYSA-N 430.558 4.646 30 50 IJEA CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccccc1 245380248 USJFJCYRBXKELW-ZRBLBEILSA-N 442.353 4.848 30 50 IJEA Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(C)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 8766464 QNMRQAPKCQAGKW-UHFFFAOYSA-N 443.960 4.633 30 50 IJEA C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 16346066 MOWLBZJXVSWUIR-MRXNPFEDSA-N 427.957 4.902 30 50 IJEA COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](/N=C\c1ccccc1)CC2 104250778 IHVMRCPFTAYPNY-CLYXNRFPSA-N 431.488 4.552 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1201441 SJEPEVSLIHOPME-WZONZLPQSA-N 432.476 4.520 30 50 IJEA CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 8425682 GORNQCUQVUAUDW-UHFFFAOYSA-N 428.602 4.509 30 50 IJEA CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 1436961 AVMMFISRHPOLJP-HXUWFJFHSA-N 447.447 4.663 30 50 IJEA C=CCOc1cccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 8700685 JBZULFVSTYZJLP-RUZDIDTESA-N 443.499 4.786 30 50 IJEA in-vitro C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2cnn(C)c2C)CC1 14958124 LIDUEOZALUPGFK-UHFFFAOYSA-N 428.650 4.558 30 50 IJEA C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC 15010734 WSYFRRVXJGIKAP-RGEXLXHISA-N 443.977 4.805 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 17057879 LEUKCEREMWSKDX-QGZVFWFLSA-N 425.897 4.591 30 50 IJEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc21 1196791 UKRYMXQXHVARPY-UHFFFAOYSA-N 443.454 4.915 30 50 IJEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)c1 13519294 QLZGJNRVMXTCRK-RDTXWAMCSA-N 445.437 4.727 30 50 IJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 2057111 HJSUQSMHZYUYNP-LJQANCHMSA-N 438.351 4.787 30 50 IJEA CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067874 PZCGQZHVNMKSPW-JOCHJYFZSA-N 443.609 4.986 30 50 IJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20615594 XQKAAHHAGVCQKW-UHFFFAOYSA-N 429.370 4.927 30 50 IJEA CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 101514664 NWKVQUNSCOJKJS-TWGQILOBSA-N 440.521 4.592 30 50 IJEA C=CCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1cccc(Br)c1 8845219 ABGMITMYORNSAS-OAQYLSRUSA-N 438.325 4.893 30 50 IJEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1 25693456 JPXBVIHKOLJDDG-VOMDNODZSA-N 429.388 4.690 30 50 IJEA O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(O)cc1)c1ccccc1 846441 NMECKSIBTJNFFA-HXUWFJFHSA-N 428.469 4.785 30 50 IJEA N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)SCc1ccccc1 18125344 AZJKJVQIDRQTQU-UHFFFAOYSA-N 443.981 4.724 30 50 IJEA CCCCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCCC)c(=O)c3cc2c1=O 98022956 RFZVMUWVEMNLPS-UHFFFAOYSA-N 440.584 4.633 30 50 IJEA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)Nc3cccc(Cl)c3)c2)cc1 2544479 JDUDAXGPSGUVKE-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 8817909 GWCKYFZYMLJEMN-SFHVURJKSA-N 437.496 4.758 30 50 IJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 15836858 BQWFBMUHWSDLMU-QFIPXVFZSA-N 449.482 4.977 30 50 IJEA O=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1c(F)cccc1Cl)C2=O 252497252 QCHPDXNYVWCQSD-GPMKDSKKSA-N 439.826 4.803 30 50 IJEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@H](C)CC)cc1 8442708 AJQRFAISTMRUPR-LJQANCHMSA-N 442.581 4.580 30 50 IJEA C=CCOc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC 16196219 PHJQRKRTISJUDI-VWLOTQADSA-N 440.499 4.908 30 50 IJEA Fc1ccc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19791187 GRGUHIPRAIJKOW-MFKUBSTISA-N 426.333 4.893 30 50 IJEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 253499940 RTKFWGFLHGHLEO-DKFDVFDGSA-N 444.579 4.582 30 50 IJEA biogenic NC(=NOCc1cccc(Br)c1Cl)c1ccc(OCc2cccnc2)cc1 1875352244 YIDJVULYIMWJJC-UHFFFAOYSA-N 446.732 4.914 30 50 IJEA Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c2c3c(sc2n1)CCC3 1801651 NTTMNYRNGUMLIR-UHFFFAOYSA-N 426.592 4.641 30 50 IJEA O=C1/C(=C\c2cccc([N+](=O)[O-])c2)C[C@@](O)(C(F)(F)F)C/C1=C\c1cccc([N+](=O)[O-])c1 252670268 KAWVXILWLJXRPT-IQHWQWPLSA-N 448.353 4.626 30 50 IJEA Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C1CC1 138246775 KKSXEQZHMWWXMW-PPFHAMGKSA-N 429.492 4.704 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 2928188 YNGOQBWTGSOKOZ-DFBJGRDBSA-N 445.515 4.730 30 50 IJEA CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccccc1 169683772 USJFJCYRBXKELW-ZLNRFVROSA-N 442.353 4.848 30 50 IJEA COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C1=O)cn2C 263586825 YILJYBHEJZGGMR-NLIBPXKJSA-N 441.439 4.837 30 50 IJEA biogenic O=C(NC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)(F)[C@H](F)C(F)(F)F 2191525 SPWMJVWQLQIDSW-CQSZACIVSA-N 442.262 4.799 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccs1 2399333 VDDVRYQRTMOOFM-UHFFFAOYSA-N 449.399 4.994 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 252428478 HNTJFVNJZYXPAF-NXJLWYSUSA-N 427.287 4.640 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OCC)c2)C1=O 1150660 BAVIPSDRFBXEAC-JASJWYONSA-N 438.343 4.695 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 8440731 RNZMNESFGYPHKK-KBMIEXCESA-N 447.531 4.629 30 50 IJEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)cc1F 2790023 LXBKLABBGURMKF-PGGKNCGUSA-N 440.422 4.686 30 50 IJEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(C(C)C)cc2)C1=O 6227912 KADZSSNGPVPJGN-ZHZULCJRSA-N 435.545 4.980 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 13519251 RLLVVEPPUYDGQZ-NVXWUHKLSA-N 445.437 4.727 30 50 IJEA CCOc1ccccc1OCC(O)=Nc1nc2c(s1)C[C@@H](/N=C(/O)OC(C)(C)C)CC2 328593316 NSICCCRSJQQGLC-AWEZNQCLSA-N 447.557 4.795 30 50 IJEA C/C(=N/OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1 8387388 JMNDCCQINHAKTC-FMCGGJTJSA-N 432.343 4.640 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 9009502 XBZQAUFNEOGNES-QHCPKHFHSA-N 446.478 4.786 30 50 IJEA COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 19630159 JEKDYNAQTMBWOO-DEOSSOPVSA-N 439.552 4.938 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccccc2OCCCOc2cccc(OC)c2)SC1=S 22257484 KERAUFIICJRVFC-RCCKNPSSSA-N 441.574 4.930 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc([N+](=O)[O-])cc1 1143105 OKGDGDHJCVFPLA-UHFFFAOYSA-N 443.916 4.732 30 50 IJEA COc1cc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc(Br)c1O 1478815 RBKQCQCTUFTYFR-UFWORHAWSA-N 439.722 4.620 30 50 IJEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)c1 12835446 MVGVIUXBEAKEAS-VWLOTQADSA-N 425.528 4.697 30 50 IJEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 17186437 KAEHYEGDAYMTGL-AGHKFTSRSA-N 431.517 4.860 30 50 IJEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 226829230 AKUJOPCVVSTSBO-JIMJEQGWSA-N 445.478 4.763 30 50 IJEA C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn23)CC1 21799127 XHBFBNZXRCYZTN-UHFFFAOYSA-N 433.453 4.561 30 50 IJEA C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CC(C)C)c(C(=O)OC)n2CCOC 14743563 IZZPTLXCBHKZIC-QGZVFWFLSA-N 444.576 4.611 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19761402 WGYBLWANKDMAFX-NIYFSFCBSA-N 428.532 4.929 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 1201711 MUPICDCWFBMSGF-ORAYPTAESA-N 436.335 4.684 30 50 IJEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)c1 13519289 QLZGJNRVMXTCRK-KBXCAEBGSA-N 445.437 4.727 30 50 IJEA COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1 16294152 WHYMZJDTERLIMF-HSZRJFAPSA-N 447.491 4.518 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl 19760941 ANRVKJNHUVIXFI-WAIKUNEKSA-N 437.923 4.883 30 50 IJEA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253411755 PBEIQOHEVDOHKC-WQFTWXBESA-N 426.424 4.515 30 50 IJEA biogenic O=C(CSCC(O)=Nc1cnc2c(Br)cccn12)c1ccc(Cl)cc1 328593369 HHHYMWNCMYSZAH-UHFFFAOYSA-N 438.734 4.954 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 19536577 SCYPLMJQWVAUAO-HXUWFJFHSA-N 430.342 4.903 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccncc1 1066048 FRFPCUNGVLQVDD-NTKDMRAZSA-N 430.548 4.914 30 50 IJEA Cc1cccc(C[C@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)N(c3ccccc3)C2=O)c1 11565626 WWXIIFZNKZWTJH-XHSKXDHISA-N 444.516 4.984 30 50 IJEA CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O 1093310 SAACYEFMZDTNON-UHFFFAOYSA-N 446.341 4.597 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1 1066062 FRFPCUNGVLQVDD-CYFREDJKSA-N 430.548 4.914 30 50 IJEA C=CCc1cccc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)oc12 2707858 OVKBADBDVQGMRQ-UHFFFAOYSA-N 442.437 4.503 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 4019622 JTFOFNPSXGBSDE-HSZRJFAPSA-N 431.463 4.655 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9370794 GZWMKLPKQFMSAF-HXUWFJFHSA-N 449.304 4.623 30 50 IJEA C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S 12343662 JFJCYZCYENURRX-WOJGMQOQSA-N 430.482 4.700 30 50 IJEA COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)cc1 6142140 PXJIUJKEPVTHJV-AFEQLLIESA-N 439.924 4.773 30 50 IJEA COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)c1O 2890551 YOIGNJVZEUSKQX-OAQYLSRUSA-N 434.879 4.702 30 50 IJEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1Cl 9110150 KHDRWOHZYWPXEU-QGZVFWFLSA-N 432.701 4.867 30 50 IJEA Fc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCCCC3)n2)cc1 13563280 UNEMMXMXRGKFRM-ZVHZXABRSA-N 425.899 4.844 30 50 IJEA CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 16293864 HEOHSFLIAGVTKL-XDHUDOTRSA-N 435.520 4.993 30 50 IJEA COc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 253414107 WMOXJCAFJCPDJA-JIOFHBDDSA-N 443.499 4.591 30 50 IJEA biogenic ClC(Cl)(Cl)[C@@H](c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1 254404516 INXAGJIAAKLIMV-BWTSREIZSA-N 429.727 4.744 30 50 IJEA CCN1CCS/C1=C/C=Nc1ccc(N=C/C=C2/SCCN2CC)c(C(=O)O)c1 334157906 SJASLJVJLSYCIO-MLNZTTRISA-N 430.599 4.610 30 50 IJEA O=C(NC(N1CCCC[C@@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 19848001 XAUYOSYXOCHEHE-MRXNPFEDSA-N 449.370 4.999 30 50 IJEA biogenic CCCCCCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N\c3ccccc3)C2=O)cc1 95347221 YXIOERKBSSIEMP-HXUWFJFHSA-N 425.554 4.657 30 50 IJEA C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCc2ccccc21 1140876 JEQGUZLZFHGKOA-UHFFFAOYSA-N 440.572 4.890 30 50 IJEA C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1C 2544624 IVAKLWNHFXAVSI-UHFFFAOYSA-N 427.961 4.769 30 50 IJEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 16266868 DKCMKCXRHKBCOW-HXUWFJFHSA-N 427.426 4.707 30 50 IJEA CCCc1cc(N2CCN(CCn3c(C)ccc3C)CC2)n2c(nc3ccccc32)c1C#N 20082223 JPOUVGJPBDKAOE-UHFFFAOYSA-N 440.595 4.552 30 50 IJEA O=C(C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl 15767733 LWTVXADIWHQWKN-FBHWPHLPSA-N 447.347 4.609 30 50 IJEA COc1ccccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)NCc2ccccc2)C1=O 2080317893 GDAHEBFOHLPCNE-JWGURIENSA-N 442.540 4.992 30 50 IJEA CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 844180 VNLWFPRWPATSPO-VWLOTQADSA-N 447.531 4.545 30 50 IJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(O)c(OC)c2)C1=O 6489641 MWOANJYOOFZTQI-YVLHZVERSA-N 431.897 4.598 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc1OC 13519243 GPGZNQWPYKTSPK-ZBFHGGJFSA-N 445.437 4.727 30 50 IJEA CCc1c(N=C(O)c2nc(-c3ccccc3)oc2C)nnn1CCc1ccc(OC)cc1 328589978 QWVFKLMAZUGIPY-UHFFFAOYSA-N 431.496 4.692 30 50 IJEA CSc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 707954 QCWNEXDDHRHROP-JTSKRJEESA-N 441.593 4.735 30 50 IJEA biogenic CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1185934 MNMCMNJCJXYIIQ-QFIPXVFZSA-N 446.507 4.541 30 50 IJEA COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2C)ccc1O 15769212 ZBEKLAZLSRXWTC-DKOVKCOZSA-N 441.483 4.892 30 50 IJEA O=[N+]([O-])c1ccc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 252679565 OHYNXHHHYRMDMN-UHFFFAOYSA-N 431.202 4.972 30 50 IJEA O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cc(C#CCO)cs2)CC1 12704431 HRZIOTPTDSMRRK-UHFFFAOYSA-N 448.563 4.749 30 50 IJEA Cc1c(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)c2ccccc2n1CC(=O)O 334163411 QZVZBGGXRROECZ-ZDLGFXPLSA-N 425.897 4.579 30 50 IJEA C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NCc1ccccc1 1121367 VNMKRSAWESSQQY-UHFFFAOYSA-N 436.581 4.575 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(Br)c1 2844223 KGMJHRKZRGUPPI-VBKZILBWSA-N 442.309 4.577 30 50 IJEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)c1 9559986 SOUSILJDXCIZMZ-WFASDCNBSA-N 429.875 4.501 30 50 IJEA CCS[C@H](C)C[C@H]1CC(=O)/C(=C\Nc2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)OC 823419191 KGOWJVJUFBNYEV-KMGICLCHSA-N 444.380 4.768 30 50 IJEA COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O 1322101 LRVIYELOAFODKY-HSZRJFAPSA-N 436.508 4.851 30 50 IJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ccc([N+](=O)[O-])cn3)c2C#N)C1 12381390 RABPVZMQZCVBIJ-GFCCVEGCSA-N 430.555 4.805 30 50 IJEA CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(F)F)cc1 20606199 VXPUTINUTKUPIN-NRFANRHFSA-N 428.479 4.685 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 9176945 FAKXEQWJDSSBJO-JOCHJYFZSA-N 432.476 4.549 30 50 IJEA C=C(C)CN(CC)Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 12281548 MJBOEDVUCNKBDX-XMMPIXPASA-N 449.982 4.946 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1 2868680 XSJRVMAOYJIPBB-MZNJEOGPSA-N 436.577 4.739 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 19912232 JRYBSKHXQICRDU-JOCHJYFZSA-N 436.464 4.632 30 50 IJEA CCOc1ccc(/N=C/c2c(Nc3ccc(OCC)cc3)nc3ccccn3c2=O)cc1 911120 HKWPVPLLAZDZKA-YZSQISJMSA-N 428.492 4.986 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 9472413 FDOUMZQRRUGMKW-JOCHJYFZSA-N 435.451 4.904 30 50 IJEA C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC 22184995 FHCYNGOOHZBGHM-RCCKNPSSSA-N 441.574 4.713 30 50 IJEA N#Cc1c(Nc2cccc(C(F)(F)F)c2)sc(C(=O)c2ccc3c(c2)OCO3)c1N 1126006 FWWBCPPKJHLNIR-UHFFFAOYSA-N 431.395 4.924 30 50 IJEA COc1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1 100287675 BZEVTMMAYKJLON-UHFFFAOYSA-N 431.201 4.532 30 50 IJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1 217916743 NQRYIOZJFVFIMT-CVHFWEDTSA-N 428.440 4.761 30 50 IJEA biogenic N#Cc1c(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)sc2c1CCC2 812736 ABRQZQXQAOOSDI-UHFFFAOYSA-N 442.496 4.899 30 50 IJEA C=CCOc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1OCC 2844817 WDCVHAJLQWVLCZ-YVLHZVERSA-N 428.828 4.556 30 50 IJEA CCOc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 8426803 IYXWFOIAWRYFPJ-RUZDIDTESA-N 447.531 4.675 30 50 IJEA CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 16345384 YKVSPWSTXCBDND-UGSOOPFHSA-N 439.581 4.870 30 50 IJEA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1 253623757 JVFWQAKHJQNXKZ-IWEBCOIVSA-N 425.396 4.591 30 50 IJEA biogenic COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C1=O)cn2C 263586824 YILJYBHEJZGGMR-CIQOZVAXSA-N 441.439 4.837 30 50 IJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 797873 IHNIOWSEACYVND-NRFANRHFSA-N 442.427 4.596 30 50 IJEA C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC(C)(C)OC3 985961 ZHMIWFNEEOREOE-UHFFFAOYSA-N 442.562 4.516 30 50 IJEA CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 230152184 PISBXOSRQKEKKG-KPZPWGDJSA-N 428.598 4.758 30 50 IJEA CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C 2798239 HTFQBBVVPRWLKE-YSURURNPSA-N 435.311 4.789 30 50 IJEA COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 19798107 QGFRCKJQNIWGBD-QHCPKHFHSA-N 425.525 4.548 30 50 IJEA Cc1c(O)cc2c(c1O)C(=O)C(O)=C([C@@H]1C[C@@]3(C)CC[C@@](O)(C3)[C@@H]3[C@H]1CCC3(C)C)C2=O 2332925096 IBBDDBXOMBFECN-KBJVEYELSA-N 440.536 4.591 30 50 IJEA COc1cc(OC)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 628710 LLEUOAPUPUNBQS-UHFFFAOYSA-N 439.552 4.686 30 50 IJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1 9020117 WCRNLLKJQIYMIW-NRFANRHFSA-N 441.911 4.520 30 50 IJEA COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(C)c([N+](=O)[O-])c2)cc1 16294153 WHYMZJDTERLIMF-QHCPKHFHSA-N 447.491 4.518 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 16730585 VWSQXGILLQTQLB-XMMPIXPASA-N 449.547 4.990 30 50 IJEA COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 263585516 JOGLPTTWXBWTKD-QJVAEYLJSA-N 438.476 4.767 30 50 IJEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl 2775427 DCEFAZUNPCNEBW-SFHVURJKSA-N 438.351 4.787 30 50 IJEA COc1cc2c(c(OC)c1OC)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 4794454 BOTJZOSDQPNEBD-NRFANRHFSA-N 436.552 4.979 30 50 IJEA O=[N+]([O-])c1ccc(Cl)c(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 239119589 IWGKZMLRJNEDEM-UHFFFAOYSA-N 432.911 4.970 30 50 IJEA aggregator COc1cccc(N2CCN(C(=O)N3c4ccccc4Oc4cc(C#N)ccc43)CC2)c1 1772570667 BBNRHHKKHHDLKY-UHFFFAOYSA-N 426.476 4.753 30 50 IJEA CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(OC)c1 1080008 RRQRAMVDZPPYQE-UTKZUKDTSA-N 433.426 4.946 30 50 IJEA CSc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2757657 FAXQLLHDVQJTKP-DEOSSOPVSA-N 449.572 4.999 30 50 IJEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(Cl)cc2)C1=O 9113676 QHRWKKWMZVPWQO-WJDWOHSUSA-N 430.869 4.792 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 13519261 RLLVVEPPUYDGQZ-WBVHZDCISA-N 445.437 4.727 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19760668 DJKAJCJVJPXYLX-CJFMBICVSA-N 428.532 4.929 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)c(Cl)c1 6458868 RTGOHPPWDUQPCA-IBGZPJMESA-N 446.286 4.964 30 50 IJEA C=CCN(CC=C)C(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1OC 12446504 DMFYVXGFZGVRRE-UHFFFAOYSA-N 435.549 4.988 30 50 IJEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9437254 BLLNIVYFJCCSLL-OAQYLSRUSA-N 436.895 4.778 30 50 IJEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 102683444 DBPSOLXCJHKVCD-HJNYFJLDSA-N 437.638 4.710 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 2926671 GNBKZYAHUKYSDK-KBMIEXCESA-N 449.522 4.767 30 50 IJEA COc1ccc([C@@H]2C[C@](O)(C#Cc3ccccc3)[C@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 4133162 HMDKFBMFWMDKHX-WTEOMTDASA-N 427.544 4.898 30 50 IJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1OC 253397499 BLTRZJKQEUMWFA-MXDDHBLUSA-N 438.476 4.767 30 50 IJEA biogenic N#CCSc1ccccc1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 752377623 ZZFRMDNRLFMKND-UHFFFAOYSA-N 425.557 4.830 30 50 IJEA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)C(=O)[C@H]1C(=O)OC 954194056 UXXDMMKKPZYWAB-OUXRTNMHSA-N 444.380 4.768 30 50 IJEA CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)cc1OC 1149976 VIWVPWQVUAFPGG-UJBXUPAJSA-N 431.492 4.790 30 50 IJEA COc1ccc(CCNCCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC 6005366 UPKQNCPKPOLASS-SANMLTNESA-N 440.584 4.751 30 50 IJEA biogenic,world Cc1cccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCC(C)CC3)n2)c1C 8809766 ZBVUHYALPUNDRJ-MFKUBSTISA-N 431.544 4.620 30 50 IJEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)s1 12476453 CHNDWBVXUPYHJS-GOSISDBHSA-N 428.573 4.641 30 50 IJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)oc12 1108881 DGXBPHUNGWHTGQ-NRFANRHFSA-N 447.418 4.952 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 1201704 MUPICDCWFBMSGF-BFUOFWGJSA-N 436.335 4.684 30 50 IJEA C=CCn1c(C)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 6184727 JPFGXIDAYLZLHO-UYRXBGFRSA-N 433.895 4.764 30 50 IJEA Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 8743882 XVMCPLPPRMNUDG-QFIPXVFZSA-N 432.476 4.549 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 19772519 KETZDJSADRQYOD-FQEVSTJZSA-N 430.342 4.903 30 50 IJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 9461229 MVVSZIZVNSWRAC-LJQANCHMSA-N 444.325 4.836 30 50 IJEA C#CCCC1(CCC(=O)Nc2ccc(OC)c(NC(=O)Nc3ccccc3OC)c2)N=N1 2325894730 KZEOWVPOSQVKRA-UHFFFAOYSA-N 435.484 4.642 30 50 IJEA C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 824736 PSBJBNVAYINEBH-MQSUGXTHSA-N 435.479 4.565 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 2775332 MWUHPVUASZZKHS-NBGIEHNGSA-N 449.522 4.767 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C)cc1 2851677 QJHSJSDHFBWXNM-UHFFFAOYSA-N 443.370 4.933 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F 2926658 GNBKZYAHUKYSDK-DFBJGRDBSA-N 449.522 4.767 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c(C)c1 12487695 GHFDOLDXYAPPCY-QFIPXVFZSA-N 432.451 4.711 30 50 IJEA NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681703 IHVFAVFXCUPMEN-UHFFFAOYSA-N 449.104 4.955 30 50 IJEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(OCC)cc2)C1=O 100209192 YENFRPJOKTYCPL-AQTBWJFISA-N 440.477 4.537 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1C[C@@H]31 252428480 HNTJFVNJZYXPAF-YRNNHBIUSA-N 427.287 4.640 30 50 IJEA CN(C)C[C@@H](C/N=C(/O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(Cl)cc1 328592019 NYWKODFAZWCDSR-OAHLLOKOSA-N 436.339 4.593 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 9357141 YYVKWOWCOIWTQU-QHCPKHFHSA-N 429.472 4.795 30 50 IJEA C(#C[Si](C#CCN1CCCCC1)(c1ccccc1)C1CCCCC1)CN1CCCCC1 195786650 BQYLCYJXPUSAOG-UHFFFAOYSA-N 432.728 4.734 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)[C@@H]1C[C@@H]31 252428383 BRYDCVOPMVJTDJ-UFDLFNFYSA-N 427.287 4.640 30 50 IJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccccc2OC)CC(=O)O3)C1=O 263585040 DKHCANVZRIYOQP-FPJJECCMSA-N 428.440 4.761 30 50 IJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1 19875033 QTPJJQVNTHMWFX-DEOSSOPVSA-N 447.560 4.677 30 50 IJEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 688608 HLBNSQSVLWUDIC-XMMPIXPASA-N 444.579 4.699 30 50 IJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 713912 NJRIVMSLQZVJRY-HXUWFJFHSA-N 440.902 4.823 30 50 IJEA C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)N[C@@H](C)c2ccccc2)C1 226965462 QUJKLQMUQPLXGG-JTJHWIPRSA-N 427.552 4.597 30 50 IJEA COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)ON=C(C)SC)n1 252426598 FHHKRHLDMXMJKA-UHFFFAOYSA-N 439.493 4.806 30 50 IJEA O=C(Oc1c(/C=N/N2CCOCC2)sc2ccccc12)c1ccccc1Br 2281784 UAKOAQZIZCCDGT-LPYMAVHISA-N 445.338 4.549 30 50 IJEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cc(Cl)ccc3Cl)S2)cc1 2330252 ITWYSLSBXQTAHR-TYLRVVQJSA-N 436.364 4.945 30 50 IJEA CCN(Cc1ccccc1)C(=O)[C@H](C)OC(=O)c1cccc(Nc2ccc(C#N)cc2)c1 1875354958 VRQSBVSUDRSWLF-IBGZPJMESA-N 427.504 4.896 30 50 IJEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1 815929 NJHSJGNVNVCUSP-HXUWFJFHSA-N 447.348 4.569 30 50 IJEA C[C@@H]1CCc2c(sc(N3C(=O)c4ccc(C(=O)c5ccccc5)cc4C3=O)c2C#N)C1 970212 RZOJSLFVGBQRGX-CQSZACIVSA-N 426.497 4.776 30 50 IJEA C[C@H](NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@H]1[C@H]2CC[C@H]3C[C@@H](C2)C[C@H]31 252695040 UCGGMGKWGSQOAU-JWIDXJCZSA-N 427.629 4.564 30 50 IJEA biogenic COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c(=O)[nH]c2c1 680537 XYFBUXPFCBJRIC-UHFFFAOYSA-N 447.531 4.937 30 50 IJEA CO/N=C(/C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 4261987 PKPGSMOHYWOGJR-XAYXJRQQSA-N 443.528 4.982 30 50 IJEA CCCc1cc(N2CCN(Cc3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N 20079540 YYJPTKPEJFUGSQ-UHFFFAOYSA-N 427.527 4.773 30 50 IJEA C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)s1 2504236 DSHLJIDPNFYGMW-HNNXBMFYSA-N 425.579 4.980 30 50 IJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9313315 FQCFGEMCSAOZGA-IBGZPJMESA-N 435.277 4.627 30 50 IJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 14008873 UOCLJSWHCGGXCY-WQRHYEAKSA-N 445.924 4.988 30 50 IJEA O=C(Nc1cccc(C(F)(F)F)c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 97953850 CPMAAXGLASNJEL-LBPRGKRZSA-N 435.164 4.839 30 50 IJEA C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nc(C)cs1 2853379 VQALTWUEFZVIJJ-UHFFFAOYSA-N 443.598 4.662 30 50 IJEA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccc(C#CC(C)(C)O)o1 11661857 OXUCJHNMPYKWQW-AREMUKBSSA-N 438.527 4.980 30 50 IJEA CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 9983544 CTTOXBWNMIYTSY-LJQANCHMSA-N 425.579 4.780 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 8780563 CAQUCIBDGQDLEA-ATIYNZHBSA-N 445.559 4.800 30 50 IJEA COc1ccc(NC(=O)C[C@@H]2S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1 101123636 JKDGIAXNGCBGJK-LRJXLTTPSA-N 443.613 4.989 30 50 IJEA CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12 245230697 WYERMHWZXJPBRY-AOIWZFSPSA-N 442.593 4.847 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2C)cc1OC 1219801 SODHDBWVZCEXSM-QHCPKHFHSA-N 429.472 4.795 30 50 IJEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)c1 13519278 BNNFBBSSIGLSBF-GUYCJALGSA-N 445.437 4.727 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccccc1C 16393144 RGSDHPUKWZTNFR-UQBPGWFLSA-N 430.548 4.596 30 50 IJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccsc3)CC(=O)O4)C2=O)cc1 263586716 XDPCXWDGXPEYRK-KCBNLNMNSA-N 432.453 4.592 30 50 IJEA biogenic CSc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 707951 QCWNEXDDHRHROP-VGOFRKELSA-N 441.593 4.735 30 50 IJEA biogenic C=CCc1cccc2cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(=O)oc12 1424358 VRJPJKWDYIMNBS-UHFFFAOYSA-N 443.330 4.791 30 50 IJEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F 2398324 JNWVECGOPZLRFP-UHFFFAOYSA-N 438.343 4.858 30 50 IJEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8433417 OETJSYXGMMVLTI-SIKLNZKXSA-N 439.508 4.524 30 50 IJEA COC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CC[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12 71786423 BSECHEIYCSFYAP-LTMIRXACSA-N 436.570 4.521 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(Cl)cc2Cl)cc1 8904712 KBMFSHKVENWXNH-LJQANCHMSA-N 448.302 4.745 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccccc1C 16393146 RGSDHPUKWZTNFR-DFBJGRDBSA-N 430.548 4.596 30 50 IJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9272945 CPTPQURDZGOCES-FQEVSTJZSA-N 429.900 4.736 30 50 IJEA C=CCCC(=O)NCCc1nnc(SCC2CCCCC2)n1-c1ccc(OC)cc1 14975941 ZPPLMLMRUQHXGR-UHFFFAOYSA-N 428.602 4.573 30 50 IJEA COc1ccc2[nH]c3c(c2c1)CCN(C)C=C3C(=O)c1c(C)n(C)c2ccc(OC)cc12 824758601 NCTPZOGMEXKQJU-UHFFFAOYSA-N 429.520 4.697 30 50 IJEA biogenic C=CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2564723 AQUXDQFCBLRIRE-VWLOTQADSA-N 443.499 4.786 30 50 IJEA biogenic,in-vitro CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 9679113 QVCBBPSWDMDKIL-CJAUYULYSA-N 447.531 4.629 30 50 IJEA COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)c1C#N 16448608 XAQVICWFMMKJQL-QUCCMNQESA-N 435.574 4.502 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19761411 WGYBLWANKDMAFX-SIBVEZHUSA-N 428.532 4.929 30 50 IJEA N#Cc1ccccc1Sc1ccc(C(=O)Nc2cccc(CN3CCC(O)CC3)c2)cc1 444445222 CBFVYAAVHSOPPK-UHFFFAOYSA-N 443.572 4.918 30 50 IJEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)S2)cc1 2359757 KYOUPAAOBPPXOW-TYLRVVQJSA-N 436.364 4.945 30 50 IJEA CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl 8398300 LFHHFPOSQMHFET-QINSGFPZSA-N 427.014 4.799 30 50 IJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1 8926737 MYKHOEJKIRLYCS-OAQYLSRUSA-N 443.565 4.706 30 50 IJEA Cc1nc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(C#N)c(C)c1Cl 12372244 OHODLFMMSZYIIQ-UHFFFAOYSA-N 425.941 4.615 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19795273 ZKBVRZIFELCLMX-HXUWFJFHSA-N 427.426 4.707 30 50 IJEA COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)/C=C/c1ccccc1 2542966 WRPVXURQAOJYQH-NBKMAVCRSA-N 431.517 4.635 30 50 IJEA N#Cc1ccc(Cl)c(C(=O)N2CC3(CCN(C(=O)c4cccc(Cl)c4Cl)C3)C2)c1 1875326625 QSPWBJGKQZRIFR-UHFFFAOYSA-N 448.737 4.507 30 50 IJEA O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1Cl 2341138 JVTAKUPDKMJHAC-FBCYGCLPSA-N 428.688 4.984 30 50 IJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 9360435 CDKMVEZWOUGYSD-LJQANCHMSA-N 434.319 4.917 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2F)cc1 9861068 NZELBWKHYFVMQH-HSZRJFAPSA-N 431.463 4.655 30 50 IJEA O=[N+]([O-])c1ccc(/C=N/Nc2cc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 16667410 QIYKSACABRUYDC-HKOYGPOVSA-N 437.548 4.592 30 50 IJEA CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 231400908 WYERMHWZXJPBRY-PQZYZXGRSA-N 442.593 4.847 30 50 IJEA COc1ccc(-n2c(SCC#N)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 1817118 QHPGLAARGSVSBV-UHFFFAOYSA-N 429.545 4.892 30 50 IJEA biogenic C=CCSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1OCC)Nc1ccccc1-2 2878352 TYBNEJOWWIRLMH-LJQANCHMSA-N 437.481 4.627 30 50 IJEA C=CCN1C(=O)/C(=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)SC1=S 6192604 VYGCCIQMFBUYTJ-LICLKQGHSA-N 443.462 4.683 30 50 IJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 15836855 BQWFBMUHWSDLMU-JOCHJYFZSA-N 449.482 4.977 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 19646091 LHOPGBMTJNPIDZ-IQGLISFBSA-N 447.531 4.629 30 50 IJEA C=CCn1c(SCc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O 2857351 IXKKDOZPXYETCJ-UHFFFAOYSA-N 447.314 4.800 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9008795 NGDSQMQFVJFQCD-QHCPKHFHSA-N 428.488 4.567 30 50 IJEA CCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 20109828 SWEVXNNXYSHSOW-UHFFFAOYSA-N 430.342 4.939 30 50 IJEA COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC 218476527 SGEJDNHFNICXHF-HSZRJFAPSA-N 449.576 4.737 30 50 IJEA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C\Nc2ccc(Cl)c(Cl)c2)C(=O)[C@H]1C(=O)OC 823419216 UXXDMMKKPZYWAB-KTMVOTATSA-N 444.380 4.768 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 19138024 VEDVEKFPKZGQRZ-OAQYLSRUSA-N 435.911 4.514 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1 1121251 GHBGSLKJPAOSOD-QHCPKHFHSA-N 446.503 4.523 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC 1201548 RCTHLRDVYRJYCO-AVRWGWEMSA-N 447.531 4.629 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl 13387779 NDGGDNVEJNYLHI-FQEVSTJZSA-N 427.884 4.563 30 50 IJEA C=C(C)Cn1c(S[C@@H](C)C(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 1120782 FJQANAGXCSOGTA-AWEZNQCLSA-N 440.590 4.843 30 50 IJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 12342658 STEVWDHDXXJPBT-WOJGMQOQSA-N 446.297 4.837 30 50 IJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C 15004548 KKJKGXCAOWFVBA-INIZCTEOSA-N 433.002 4.743 30 50 IJEA C#CCCC1(CCC(=O)N2CCCC[C@H]2CC[C@H]2CCCN2C(=O)OC(C)(C)C)N=N1 2325895067 XWPAORCJRQBOOU-VQTJNVASSA-N 430.593 4.903 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19761907 CTVIIZGJVLCAJS-NLFFAJNJSA-N 428.532 4.929 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 100575930 XWHJADRWMYSNDZ-BVZFJXPGSA-N 447.531 4.547 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9088384 QUZNCFPARDLOTM-DEOSSOPVSA-N 443.499 4.525 30 50 IJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Br)cc2)C1=O 9680353 NYAKYPTZYBJDSV-VBKFSLOCSA-N 430.323 4.993 30 50 IJEA COc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 16037280 XKHXPBRDONDDNX-JIMJEQGWSA-N 431.495 4.979 30 50 IJEA COc1ccc(OC)c([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 100292242 ABCZVYUZMQXSFK-OAQYLSRUSA-N 428.525 4.563 30 50 IJEA Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1 869918 ZLAFUZLNANORRJ-UHFFFAOYSA-N 443.985 4.678 30 50 IJEA CN(C)N1C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@@H](c1ccccc1)CC2=O 1430003 CTGRLVJWONONRI-MJGOQNOKSA-N 428.454 4.899 30 50 IJEA CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 9069188 ZIZMGODUDKAFJA-NRFANRHFSA-N 434.517 4.710 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9108822 XRDUDPPGTNZBNM-OAQYLSRUSA-N 432.407 4.512 30 50 IJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OCC)c(OCC)c2)cc1 13568582 IKVACRCQGSUKKO-PZJWPPBQSA-N 449.547 4.887 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)cc1 20135481 OPBDCUHRDBCEEQ-QHCPKHFHSA-N 432.520 4.661 30 50 IJEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3ccccc3c2)c2cc(Br)ccc21 1131282 XVEXUUGCUPHNRD-HSZRJFAPSA-N 436.305 4.596 30 50 IJEA COc1ccc(/C=N/c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C(=O)O)c1OC 2269771 STQADSLJLWERKV-CVKSISIWSA-N 440.459 4.672 30 50 IJEA COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O 1322100 LRVIYELOAFODKY-QHCPKHFHSA-N 436.508 4.851 30 50 IJEA CCSc1nnc(N2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)s1 1444538 LDTRPDFGCQRNSA-CQSZACIVSA-N 431.558 4.953 30 50 IJEA COc1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 16677564 SFRBZVFBFHIPIO-QFIPXVFZSA-N 445.544 4.538 30 50 IJEA COc1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1OCc1ccccc1 15659422 BVFWMQLONHUWRT-USHMODERSA-N 429.564 4.734 30 50 IJEA C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19852004 OQHVARLOYWCMGL-UHFFFAOYSA-N 433.548 4.680 30 50 IJEA C=CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C1=O 1129482 GLDALVYCVBZTLD-HGLKBHAMSA-N 426.332 4.857 30 50 IJEA C=C[C@@]12CC[C@@H]([C@H](OCc3ccc(OC)cc3)[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C 216548184 NQKDIEBXYCTJLP-LHUSGLCKSA-N 434.532 4.997 30 50 IJEA Cc1ccc(C(=O)N2[C@@H](C)CN(C(=O)C(C)(C)C)C[C@H]2C)cc1N=C(O)c1ccccc1 328592971 LXAFOXZRWKBOAE-KDURUIRLSA-N 435.568 4.739 30 50 IJEA O=S(=O)(/N=C(/NCc1ccccc1Cl)c1ccccc1Cl)c1cccs1 16474346 MWWLULRNPBUNMF-UHFFFAOYSA-N 425.362 4.980 30 50 IJEA COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(O)cc3O)n2)cc1OC 13305376 CINDWCXKXMYAHP-CVKSISIWSA-N 442.475 4.685 30 50 IJEA C=CCN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)[C@@H]1CCS(=O)(=O)C1 19771042 OOFJRPIGFVJAHJ-HXUWFJFHSA-N 438.549 4.617 30 50 IJEA N#Cc1cc(F)ccc1CS(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820163 CKLDVCIFPMBZOW-UHFFFAOYSA-N 427.328 4.589 30 50 IJEA O=C(O)CN1C(=O)/C(=C2\S/C(=N\c3cccc(Cl)c3Cl)N=C2O)c2ccccc21 1854680 ZHKDUIWQXHBARQ-PEZBUJJGSA-N 448.287 4.527 30 50 IJEA CC(C)(O)C#Cc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1 12441605 PSWKUAXTLWIDSC-XMMPIXPASA-N 431.555 4.937 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 2776310 ZDJRHHNLDYNCDY-IBGZPJMESA-N 432.904 4.805 30 50 IJEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(C)c(Cl)c1 16247934 XMXGQVDQQXDHBG-YQMDHOPXSA-N 431.920 4.934 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 252428479 HNTJFVNJZYXPAF-QWBYYDDESA-N 427.287 4.640 30 50 IJEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9240625 XEXJZZVQSWDXFC-DEOSSOPVSA-N 442.515 4.740 30 50 IJEA Sc1nnc(-c2ccccc2Br)n1/N=C/c1ccc(Br)s1 9331747 FUJWOIZUSUQGAO-FRKPEAEDSA-N 444.177 4.703 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 16399785 OBTMPLBPPALFSK-GYCJOSAFSA-N 442.544 4.538 30 50 IJEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 668395 PPSJHAKAVKEUJD-UHFFFAOYSA-N 444.354 4.781 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 8433275 PNPHORJHXXQVLL-JOCHJYFZSA-N 437.536 4.526 30 50 IJEA C=C(C)CN(CC)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1 9112985 XPHQEVWPBJUJSA-UHFFFAOYSA-N 436.596 4.911 30 50 IJEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 19582294 HPFDALMCJKWKQF-QGZVFWFLSA-N 439.364 4.585 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(OCc4cccnc4)c2)CC(=O)O3)C1=O 217677247 HNJAYDHKYZZTDK-FQEVSTJZSA-N 427.456 4.971 30 50 IJEA biogenic COc1ccc([C@@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@H](c3ccc(OC)cc3)N2)cc1 4133159 HMDKFBMFWMDKHX-JQAQQEILSA-N 427.544 4.898 30 50 IJEA CCN(CC1CCN(CCc2ccccc2C)CC1)C(=O)c1cccc(C#CC(C)(C)O)c1 12716217 BFAOIAZMCITDHX-UHFFFAOYSA-N 446.635 4.534 30 50 IJEA Cc1ccc(Cl)cc1N1CCN(C/C(O)=N/c2nnc(C3CCCCC3)s2)CC1 20395583 MDYFUHWBTBKXBQ-UHFFFAOYSA-N 434.009 4.958 30 50 IJEA O=S(=O)(c1cc(/C(O)=N/Cc2cnc(Cl)s2)ccc1Cl)N1CCCCCC1 328590028 WQRCSLNNBYLMKW-UHFFFAOYSA-N 448.397 4.519 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 1167003 MALDYPCTPOOALZ-DEOSSOPVSA-N 442.515 4.876 30 50 IJEA C=CCOc1ccc(-c2nc3c(sc(=S)n3Cc3ccccc3)c(=O)[nH]2)cc1OC 12419321 SDDJZBVPLDGYJE-UHFFFAOYSA-N 437.546 4.804 30 50 IJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)n1C 14977834 DVLQHLFYQZRXFH-SFHVURJKSA-N 430.936 4.513 30 50 IJEA C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 1063280 BQCJUGOMAWQVMJ-UHFFFAOYSA-N 446.935 4.875 30 50 IJEA COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2ccc(C)c(C)c2)N(C)C1=O 17084384 ZXBNHEXWUMRTNU-NKWDDMGQSA-N 431.945 4.556 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 823444 UGNLXJLUXMMUGN-IBGZPJMESA-N 448.357 4.625 30 50 IJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)[C@@H]3c3ccccc3)oc12 1052688 UOFWHSPESMNBHH-HXUWFJFHSA-N 430.416 4.521 30 50 IJEA C=C(Cl)COc1cc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CC2)ccc1OC 11783591 XHPQSOSHSXZMGR-UHFFFAOYSA-N 437.927 4.817 30 50 IJEA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1ccc(C#CC(C)(C)O)cc1 12571968 KOEVHAHDZMDVMK-QHCPKHFHSA-N 441.575 4.747 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C)o2)cc1 12618301 ZLYHIAVWACTZAW-HSZRJFAPSA-N 431.488 4.808 30 50 IJEA COc1ccc(/C=C/C(=O)/N=C2\N=C/C(=N/Nc3cccc(C(F)(F)F)c3)S2)cc1 135790026 WVRPNILPSZXBGQ-MAYIZCDQSA-N 432.427 4.853 30 50 IJEA CCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 4067873 PZCGQZHVNMKSPW-QFIPXVFZSA-N 443.609 4.986 30 50 IJEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl 16193404 FPZOOONXTVDAII-UHFFFAOYSA-N 446.128 4.501 30 50 IJEA FC(F)C(F)(F)CNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 106467118 PWJTXWIUGDXOLD-UHFFFAOYSA-N 445.141 4.918 30 50 IJEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 2190645 KQDMZUNTRMTMDG-OAQYLSRUSA-N 431.960 4.914 30 50 IJEA C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 9805711 CEZPPVPLFSOVQB-GOSISDBHSA-N 448.508 4.583 30 50 IJEA CC(C)(O)C#Cc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1 12441607 PSWKUAXTLWIDSC-DEOSSOPVSA-N 431.555 4.937 30 50 IJEA FC(F)(F)C(F)(F)CO[C@](F)(Br)[C@@](F)(Br)C(F)(F)F 95676727 XLBTXLUOMWOOEO-IMJSIDKUSA-N 439.869 4.842 30 50 IJEA in-vitro COc1ccccc1[C@@H]1CN(Cc2ccc(C#CC(C)(C)O)cc2)Cc2ccccc2O1 15071563 BRFIMSWKBOKIFS-MHZLTWQESA-N 427.544 4.954 30 50 IJEA CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 108659408 CSOBQZXEGJAQIB-NRFANRHFSA-N 444.560 4.934 30 50 IJEA CCCN(CC)C[C@@H](C)/N=C(/O)c1ccccc1SCC(=O)N(C)C1CCCCC1 328596496 WPHLSFAQXCMEDD-LJQANCHMSA-N 433.662 4.995 30 50 IJEA N#Cc1cccc(-c2nnc(CN3CCC(c4ncc(-c5ccc(F)c(F)c5)[nH]4)CC3)o2)c1 1875261528 IGHDSPCVJQSASO-UHFFFAOYSA-N 446.461 4.656 30 50 IJEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 16789655 NQBCNJSIASKDSG-PCLIKHOPSA-N 445.548 4.789 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 9044774 WTRRWFWGTCHVAH-QFIPXVFZSA-N 430.435 4.568 30 50 IJEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@H](CNC(=O)[C@@H](C)CC=C)C(C)(C)C 1875293948 ITOIRIVRYYXIDT-HNAYVOBHSA-N 440.506 4.743 30 50 IJEA C#Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)c1 11772103 OPQRJBCRLZASSN-SANMLTNESA-N 436.511 4.954 30 50 IJEA C=CCNC(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)c1ccccc1OC 12444708 LWVCNXKCWAGDGD-UHFFFAOYSA-N 429.929 4.743 30 50 IJEA COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 100705456 YOKBYGWGNSFDNG-DEOSSOPVSA-N 447.531 4.748 30 50 IJEA C=C[C@@]12CC[C@@H]([C@H](OCc3ccc(OC)cc3)[C@@H]1OC(=O)C(=O)c1ccccc1)C2(C)C 101083839 NQKDIEBXYCTJLP-HZMCFHPPSA-N 434.532 4.997 30 50 IJEA C=C1[C@H](SCC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccc(OC)cc1 43763367 VXYBWWCDVXOBIM-RMRNXIRCSA-N 428.550 4.729 30 50 IJEA N#Cc1cc(Br)c(OC(=O)c2ccc(Br)o2)c(Br)c1 808652 XIBVZDQNZWSPDV-UHFFFAOYSA-N 449.880 4.658 30 50 IJEA C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C 22066510 KQWVAUSXZDRQPZ-UMTXDNHDSA-N 449.639 4.847 30 50 IJEA biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc3c(c2c1=O)CCCC3 628648 FYQMFEAHEKWSID-UHFFFAOYSA-N 445.997 4.907 30 50 IJEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)C 1074370 JEUDWMTYUHADPQ-XMMPIXPASA-N 439.552 4.936 30 50 IJEA CCCCCCCc1c(C)nn(-c2nnc3c(n2)[nH]c2ccc(Br)cc23)c1O 100368479 LHDAFCDLQMSOJP-UHFFFAOYSA-N 443.349 4.981 30 50 IJEA O=C1/C(=N/Nc2ccccc2F)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 12376251 XAHFYPVASOTHIK-URGPHPNLSA-N 442.538 4.901 30 50 IJEA CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc([N+](=O)[O-])c1O 16267785 OJGDLVSMHUCHBH-PMDYYOJLSA-N 433.873 4.586 30 50 IJEA CN(CCN(C)/N=C/c1c(O)ccc2ccccc12)/N=C/c1c(O)ccc2ccccc12 2898732 KBMCBGWNAQKUKX-XUIWWLCJSA-N 426.520 4.636 30 50 IJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)cc3)CC(=O)O4)C2=O)cc1 217922014 OQJUQAVLPBUBCN-CWGWECIMSA-N 428.440 4.761 30 50 IJEA biogenic C=CCC[C@H](CC(C)C)C(=O)N[C@@](C)(CNC(=O)C1(CC=C)CCCC1)Cn1cccn1 1875294794 XMCOGVYXJHPARG-RDGATRHJSA-N 442.648 4.639 30 50 IJEA NC(=O)SC/C(=N/S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc2ccccc12 6244519 FJZIYQPDHGDETR-UHFFFAOYSA-N 433.942 4.504 30 50 IJEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1 9020014 SITNLGIFDYYOHQ-FQEVSTJZSA-N 433.847 4.821 30 50 IJEA O=C(CCC1CCN(Cc2ccc(C#CCCO)cc2)CC1)Nc1ccc(F)c(Cl)c1 11873484 HANCKTJHVKYQRK-UHFFFAOYSA-N 442.962 4.844 30 50 IJEA O=C(Oc1ccccc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2542458 KXGSTWCHHIYZKD-YDZHTSKRSA-N 449.315 4.525 30 50 IJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OCC)c(OCC)c2)cc1 13568583 IKVACRCQGSUKKO-TZIWHRDSSA-N 449.547 4.887 30 50 IJEA Cc1c(/C=N/N=C/c2[nH]c(C(=O)OC(C)(C)C)c(C)c2C)[nH]c(C(=O)OC(C)(C)C)c1C 1617897 SQLFWOSEKVSTFB-KOZSXFMUSA-N 442.560 4.940 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cc1 2806885 DYPRSOJQROVDMO-CQSZACIVSA-N 440.834 4.716 30 50 IJEA NC1=C(C(=O)c2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc(F)cc1 1131253 BRYZWGIGVNUAPP-HSZRJFAPSA-N 439.490 4.885 30 50 IJEA CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccccc1 2530474 LWQQFTAILBKPMP-PCLIKHOPSA-N 449.532 4.634 30 50 IJEA CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c(O)c1 9087714 VBOKHRNWGXAGRE-CIAFOILYSA-N 446.374 4.804 30 50 IJEA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55271637 XPTPHHDLOYGETJ-SANMLTNESA-N 439.621 4.649 30 50 IJEA CCN(CC)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1 244652081 GZMBWNGPTLRKCP-UHFFFAOYSA-N 440.591 4.960 30 50 IJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8905520 JOVFEWLMPRKTDS-HSZRJFAPSA-N 428.488 4.649 30 50 IJEA COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 13319777 NVZGZUOLKNQDPL-QHCPKHFHSA-N 431.536 4.641 30 50 IJEA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CCC3)c1 18127930 DCGWSMIFSALLSK-XMMPIXPASA-N 432.520 4.619 30 50 IJEA COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 1009960 UTFDOTNVFTZXCW-HSZRJFAPSA-N 431.536 4.641 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1Cl 6460255 IXMOYOSTHLZVSD-HXUWFJFHSA-N 445.874 4.702 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc1OC 13519228 GPGZNQWPYKTSPK-GOEBONIOSA-N 445.437 4.727 30 50 IJEA C=CCOc1ccccc1CN1CCOc2c(cc(-c3nc(C)cnc3C)cc2OC)C1 14993304 OTQGHXMXOPYUKC-UHFFFAOYSA-N 431.536 4.728 30 50 IJEA CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)COP(=O)(O)O 146975702 OTPODXRPJGBQEK-GDCKJWNLSA-N 435.542 4.610 30 50 IJEA CCn1cnnc1-c1cccc(N=C(O)C(F)(F)C2CCN(C(=O)OC(C)(C)C)CC2)c1 328590029 XAIBSCPTUCZNPR-UHFFFAOYSA-N 449.502 4.835 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 9993270 LCFMRPLHOCNUSK-HXUWFJFHSA-N 445.874 4.702 30 50 IJEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1c(C)cccc1C 1124011 FZVSWZSVZDQNDQ-FDHBPBSMSA-N 437.565 4.848 30 50 IJEA N/C(=N\c1nc(=O)cc(CSc2ccc(Cl)cc2)[nH]1)Nc1cccc2ccccc12 2191148 HCYKDRKCOJOWHM-UHFFFAOYSA-N 435.940 4.927 30 50 IJEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3Cl)S2)cc1 9272110 KYOUPAAOBPPXOW-RIDKEVFESA-N 436.364 4.945 30 50 IJEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9272269 AXAINISOMABGSF-QFIPXVFZSA-N 447.922 4.580 30 50 IJEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)s1 12476448 CHNDWBVXUPYHJS-SFHVURJKSA-N 428.573 4.641 30 50 IJEA CCCn1c(/C=N/Nc2cc(C(F)(F)F)nc(-c3ccccn3)n2)nc2ccccc21 1875258008 ANQMZMBFBAXMTH-LGJNPRDNSA-N 425.418 4.763 30 50 IJEA CCc1c(N=C(O)c2csc(-c3ccc(C)o3)n2)nnn1CCc1ccc(OC)cc1 328590054 OQLHAGKNVGZXNQ-UHFFFAOYSA-N 437.525 4.753 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 726526 WOOFPECHSYABTM-XMMPIXPASA-N 439.552 4.938 30 50 IJEA COc1ccc(/C(C)=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC 19867090 RXFUNBUIOBCEFM-USHMODERSA-N 427.548 4.815 30 50 IJEA C=CCC[C@@H](CC(C)C)C(=O)N[C@](C)(CNC(=O)C1(CC=C)CCCC1)Cn1cccn1 1875294795 XMCOGVYXJHPARG-WIOPSUGQSA-N 442.648 4.639 30 50 IJEA C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 16346069 MOWLBZJXVSWUIR-INIZCTEOSA-N 427.957 4.902 30 50 IJEA O=C1c2ccccc2N[C@@H](c2cn(Cc3c(F)cccc3F)nc2-c2ccccc2)N1O 17097887 AMBKELWIXNPKDN-HSZRJFAPSA-N 432.430 4.832 30 50 IJEA CN(C)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 95532339 XLKXFYMQMKUAID-GOTSBPSXSA-N 444.560 4.918 30 50 IJEA CC(=O)C1=C(C)N(Cc2ccccc2)[B-](c2ccccc2)(c2ccccc2)N=C1C(F)(F)F 334158706 XSZBTDQXYXQOLH-UHFFFAOYSA-N 447.289 4.625 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 9861202 ZFKROSZWOANOGP-QHCPKHFHSA-N 431.536 4.723 30 50 IJEA N#Cc1cccc(N(Cc2ccc(Cl)cc2)C(=O)CCc2nc(-c3ccccn3)no2)c1 460339684 PPSFWBYWNDNCRY-UHFFFAOYSA-N 443.894 4.823 30 50 IJEA C[C@H](O)COc1ccccc1CNC(=O)Nc1ccc(Oc2cccc(F)c2C#N)cc1 1875260017 TWGORGSMIFHKQC-INIZCTEOSA-N 435.455 4.571 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9068270 XEXJZZVQSWDXFC-XMMPIXPASA-N 442.515 4.740 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1Br 1130226 BZPACXPALNCRHD-ZUOKHONESA-N 442.309 4.577 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 2063691 HRNPUKMBWQJUBX-XMMPIXPASA-N 447.531 4.618 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 2992125 IIRFBXKJTGIKQF-PXLXIMEGSA-N 433.529 4.981 30 50 IJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 10013746 HGPREYSTCQCCGA-HSZRJFAPSA-N 448.494 4.797 30 50 IJEA O=C(O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 15018515 QORPWBHASHWDAW-PSYZWBJOSA-N 430.485 4.959 30 50 IJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1OC 253397502 BLTRZJKQEUMWFA-VUQQOUJSSA-N 438.476 4.767 30 50 IJEA biogenic CCOC(=O)[C@H](C)Sc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N 663406 ISJQCYSRLXQRPS-NSHDSACASA-N 440.443 4.700 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1 20135502 BRBYUEUVJUBFJY-OAQYLSRUSA-N 426.582 4.792 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 651764 RKSCFHHPXCLTBH-KOSHJBKYSA-N 435.495 4.759 30 50 IJEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 9271506 VIGHFEIGHPWCDQ-JOCHJYFZSA-N 433.435 4.626 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1C(F)(F)F 1130267 ALDXIBUPABVCPB-RNODOKPDSA-N 431.410 4.833 30 50 IJEA C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2679206 JZLGGTADCLSYHL-CYBMUJFWSA-N 426.563 4.790 30 50 IJEA CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1 100820634 FPELRVRVQZJDHZ-YPKPFQOOSA-N 438.480 4.638 30 50 IJEA aggregator N#Cc1ccccc1N1CCC(CNC(=O)c2ccccc2SCc2cscn2)CC1 1875260971 SWDUALHWEFTJMQ-UHFFFAOYSA-N 448.617 4.953 30 50 IJEA CSc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 707952 QCWNEXDDHRHROP-VGSWGCGISA-N 441.593 4.735 30 50 IJEA biogenic CCOC(=O)/C(C(N)=O)=C1/O[C@H](c2ccc(Cl)cc2)C/C1=N\c1ccc(Cl)cc1 205473259 NCQNKFDCRGPNIK-HIJMULSKSA-N 433.291 4.530 30 50 IJEA N#CC(F)(F)[C@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)Cl 95682188 LEALPJJULCBRTE-DMTCNVIQSA-N 433.318 4.734 30 50 IJEA in-vitro CCOc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)cc2)cc1 1101469 FZKUROQPEBOIFY-OAQYLSRUSA-N 426.607 4.652 30 50 IJEA N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NCCCn1ccnc1 1857800110 XKGZHPIOAMNXKK-UHFFFAOYSA-N 437.459 4.685 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 1153713 RPUUGRZJHFKSPK-HSZRJFAPSA-N 446.478 4.786 30 50 IJEA O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(O)cc1)c1ccccc1 846440 NMECKSIBTJNFFA-FQEVSTJZSA-N 428.469 4.785 30 50 IJEA O=C(O)COc1cccc2c1CCC=C2CCO/N=C(\c1ccccc1)c1cccnc1 1540931 WBBLIRPKRKYMTD-BYCLXTJYSA-N 428.488 4.734 30 50 IJEA in-vitro Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 9043098 AWRFBEYZZLSQHG-DEOSSOPVSA-N 443.547 4.984 30 50 IJEA C=C(C)CN(CC)Cc1ccc2c(NC(=O)Cc3ccccc3)c(C(=O)OC)sc2n1 12053268 KVQSVHFQYQJGHI-UHFFFAOYSA-N 437.565 4.662 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 2820162 JKMPTDMUNQLZOP-QFIPXVFZSA-N 437.561 4.974 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)cc1OC 9559929 NHTKZPDGMVMUGO-KGLIPLIRSA-N 429.875 4.501 30 50 IJEA COc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC 100005183 LSKIWUDUESUEPQ-OAQYLSRUSA-N 428.525 4.563 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 100575932 XWHJADRWMYSNDZ-AVRWGWEMSA-N 447.531 4.547 30 50 IJEA COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1 4118358 OYMQCAYQHNLYEC-UKTHLTGXSA-N 433.416 4.727 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 1117392 WZATXBOLVFYMNM-DNVCBOLYSA-N 432.303 4.751 30 50 IJEA CCOc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1 1445966 YYUTXXMBHSAWJZ-IBGZPJMESA-N 432.636 4.714 30 50 IJEA Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-] 2886259 VOLXVYIEJACJFH-OAHLLOKOSA-N 443.573 4.911 30 50 IJEA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 16425344 ZUVZRGOAYCVGIH-AYBZRNKSSA-N 425.554 4.817 30 50 IJEA O=C(O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 12730225 LLKMHYDZDXYSDG-PSYZWBJOSA-N 430.485 4.959 30 50 IJEA Cc1ccc(/C=N/Nc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c(-c2ccnn2C)c1 1875253114 FEXBINZWVRALKH-UVHMKAGCSA-N 437.429 4.712 30 50 IJEA N#C[C@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 624428 CFARRRSDEAZGKY-SFTDATJTSA-N 439.353 4.958 30 50 IJEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 230037883 AKUJOPCVVSTSBO-NXCFDTQHSA-N 445.478 4.763 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 1167004 MALDYPCTPOOALZ-XMMPIXPASA-N 442.515 4.876 30 50 IJEA CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)c1 8666704 MTWBMDLHIZKSNB-PFONDFGASA-N 434.517 4.807 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 13387783 DXYINWGOKYZCLM-FQEVSTJZSA-N 445.874 4.702 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 20135267 MVBWYDDITZSAAW-NRFANRHFSA-N 426.944 4.569 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1073321 CXSFVGBSEYONIX-YCRPNKLZSA-N 438.505 4.581 30 50 IJEA C=CCSc1nc2ccccc2n1C(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O 8431472 WABRZHDNWMCTRB-UHFFFAOYSA-N 441.512 4.794 30 50 IJEA C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 1058564 FRABFRPFOGGATB-UHFFFAOYSA-N 438.509 4.543 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)o1 1117711 LTBWQGPISGZOQU-GOSISDBHSA-N 442.265 4.722 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 6460645 MIESWRGRCHVPBX-HXUWFJFHSA-N 427.884 4.563 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 9007730 PUQWJMASLSCHAD-DEOSSOPVSA-N 440.499 4.733 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1C(F)(F)F 1130272 ALDXIBUPABVCPB-RBZFPXEDSA-N 431.410 4.833 30 50 IJEA O=C(C[C@@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1 83331763 ZVFZCPZCPHBJJD-CRYIWROVSA-N 447.347 4.609 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)SC1=S 1194106 SILQXMFOVXPMPJ-FYJGNVAPSA-N 436.558 4.923 30 50 IJEA Cc1ccc(C(=O)N2CCC[C@@H](C(O)=Nc3cnc4c(Br)cccn34)C2)cc1 328591742 DEBSGRBRPFFUCX-MRXNPFEDSA-N 441.329 4.546 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 1064080 MDBKIYPUZYYUMY-DRAMBROLSA-N 426.900 4.580 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC 9110988 LYWUPJKKRCVLEM-HSZRJFAPSA-N 429.472 4.795 30 50 IJEA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 263586501 VBGOMNXTMVOJKL-AIRTYWKNSA-N 435.435 4.998 30 50 IJEA biogenic CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 1436960 AVMMFISRHPOLJP-FQEVSTJZSA-N 447.447 4.663 30 50 IJEA C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)c1ccccc1 1452061 BDDMXHSLCQABKM-UHFFFAOYSA-N 430.533 4.875 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 9274206 XKJKSUIBGDRIEM-GOSISDBHSA-N 440.908 4.978 30 50 IJEA O=C(/C(=N\Nc1cccc(Cl)c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 13774433 ZQYZVSUUHDNPEJ-YDZHTSKRSA-N 433.611 4.885 30 50 IJEA COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 16916881 VARMMZSQFVVUGX-MONKAWABSA-N 431.517 4.860 30 50 IJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 2501863 NOEPGUSWLBDBRC-HXUWFJFHSA-N 447.516 4.503 30 50 IJEA C=CCn1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 11821403 XHMJDJYKDSFHBR-QHCPKHFHSA-N 431.540 4.558 30 50 IJEA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)cc1 12571976 KOEVHAHDZMDVMK-HSZRJFAPSA-N 441.575 4.747 30 50 IJEA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1 15076348 UAUKZZTZNZNNSW-HSZRJFAPSA-N 444.600 4.918 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC 637011 KZMHPYOMYZRURE-IBGZPJMESA-N 448.357 4.625 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2sc(C)cc2c1=O 22364147 NXYSHVVOFQSRDM-UHFFFAOYSA-N 440.377 4.990 30 50 IJEA C=CCn1c(CN(C)Cc2nc3ccccc3nc2C)nnc1SCc1cccc(F)c1 55328025 KJZSAFDITOXOSC-UHFFFAOYSA-N 448.571 4.779 30 50 IJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)c1OC 217993583 JZGHXEGLKUZESP-PKIWBCANSA-N 428.440 4.761 30 50 IJEA biogenic CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O 218051131 QXEUUWXYDRATTF-ZIHVZMLCSA-N 427.456 4.926 30 50 IJEA biogenic C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](CNC(=O)[C@H](C)CC=C)C(C)(C)C 1875293946 ITOIRIVRYYXIDT-BEFAXECRSA-N 440.506 4.743 30 50 IJEA O=C(NC(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)(F)[C@@H](F)C(F)(F)F 2191526 SPWMJVWQLQIDSW-AWEZNQCLSA-N 442.262 4.799 30 50 IJEA C=CCN(CC=C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1cccnc1)C2 12167623 IOIHRIQRRSNDLH-XMMPIXPASA-N 443.572 4.745 30 50 IJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccs1 8926880 MYKHOEJKIRLYCS-NRFANRHFSA-N 443.565 4.706 30 50 IJEA C[C@H](c1ccccc1)n1c(SC[C@@H](O)c2ccc(C#N)cc2)nc2ccccc2c1=O 763232599 PPNLQMLEBRKTIT-UZUQRXQVSA-N 427.529 4.703 30 50 IJEA Cc1cc(C)c(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)cc2)c(C)c1CC(=O)O 782252727 XTOZYCZQXBFQNQ-QHCPKHFHSA-N 448.544 4.695 30 50 IJEA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)cc1 1059632 PKNRFICNIYWYKY-UHFFFAOYSA-N 439.924 4.768 30 50 IJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C 2776409 NJZDZCSEIGJSNX-QFIPXVFZSA-N 429.582 4.738 30 50 IJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 8904651 IBCMWNCOULMNDC-QFIPXVFZSA-N 445.446 4.785 30 50 IJEA CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 11817428 KHDRPQMMAVIHIW-QHCPKHFHSA-N 445.538 4.577 30 50 IJEA C=C(C)CN(CC)Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 12281547 MJBOEDVUCNKBDX-DEOSSOPVSA-N 449.982 4.946 30 50 IJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1 263586261 RVIUITIKMPHAAT-UOIFGXKSSA-N 426.424 4.530 30 50 IJEA biogenic CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 2758244 YPPVYBBMYQKBCC-HSZRJFAPSA-N 437.923 4.930 30 50 IJEA COc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68576227 KZRFQMJNMVFWRV-SECBINFHSA-N 435.189 4.669 30 50 IJEA biogenic COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 626617 VFWGDYIJAXYPDF-QHCPKHFHSA-N 425.525 4.548 30 50 IJEA C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC 15010650 UHUGLHBIZHIGTE-NDENLUEZSA-N 443.908 4.833 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 239125174 KAVJCDIIBKZEAM-IHPHSJBYSA-N 427.287 4.640 30 50 IJEA COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)ccc1O 1219489 FIPNWKDLZYPFQW-ZOBSEURRSA-N 427.456 4.583 30 50 IJEA C=CCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc4c(c3)OCCO4)nc21 6073591 OGVUCKXDLHEKKT-UHFFFAOYSA-N 446.532 4.692 30 50 IJEA CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8951518 JWFTVTKHZWYXKK-NRFANRHFSA-N 435.549 4.737 30 50 IJEA C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)c1O 12042913 UWZPTSYRUFPUMS-WYMPLXKRSA-N 433.489 4.805 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1 1074851 BFNRLDJAXRLKKI-UHFFFAOYSA-N 435.505 4.870 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 2771731 ZRSZPQVCDJOBPT-CJAUYULYSA-N 447.531 4.716 30 50 IJEA N#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)Cl 95682189 LEALPJJULCBRTE-IUYQGCFVSA-N 433.318 4.734 30 50 IJEA in-vitro CC(=O)N1CCc2cc(C(O)=Nc3cc(C)c(F)cc3/C(O)=N/CC(F)(F)F)ccc21 328594106 QAFRGYNDVNJTSN-UHFFFAOYSA-N 437.393 4.546 30 50 IJEA Cc1c(Cc2ccc(Cl)cc2)c(N2CCN(C)CC2)n2c(nc3ccccc32)c1C#N 5354627 XTSRBTJWVWGYAO-UHFFFAOYSA-N 429.955 4.664 30 50 IJEA C=CCN1C(=N)S/C(=C\c2cc(OCC)c(OC(C)C)cc2Br)C1=O 13915141 TYRIRSHBHUSNMZ-FJUUSQFESA-N 425.348 4.672 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl 19760944 ANRVKJNHUVIXFI-MWTRTKDXSA-N 437.923 4.883 30 50 IJEA C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 1112587 DSQLQCOBYPNCFS-UHFFFAOYSA-N 426.563 4.506 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1 2868678 XSJRVMAOYJIPBB-BXKMTCNYSA-N 436.577 4.739 30 50 IJEA O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(=O)O)c1 1801027 JPPHZHRHGOAYSS-ZLWNKQBNSA-N 445.500 4.550 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 95531882 HRNPUKMBWQJUBX-DEOSSOPVSA-N 447.531 4.618 30 50 IJEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](CNC(=O)[C@@H](C)CC=C)C(C)(C)C 1875293949 ITOIRIVRYYXIDT-KXBFYZLASA-N 440.506 4.743 30 50 IJEA Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br 602632 PYGWGZALEOIKDF-UHFFFAOYSA-N 435.285 4.717 30 50 IJEA aggregator,biogenic,fda COc1ccccc1/C=C/C(O)=N/C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 2592229 KVPQGJQVHNHOAL-OFYULWLWSA-N 449.514 4.993 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 19646075 SIKQKZBBOALQKB-DFBJGRDBSA-N 447.531 4.629 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 709294 JTFOFNPSXGBSDE-QHCPKHFHSA-N 431.463 4.655 30 50 IJEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 2849258 ZIIFGBKEMPHXJJ-UHFFFAOYSA-N 430.533 4.927 30 50 IJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 5220465 ALBUOWBNLQNWCP-DEOSSOPVSA-N 447.531 4.945 30 50 IJEA biogenic CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8433419 OETJSYXGMMVLTI-DENIHFKCSA-N 439.508 4.524 30 50 IJEA O=C1C(Br)=C(Br)C(=O)C2=C1C1c3ccccc3C2c2ccccc21 100936027 SMSZQIJSHGRGMC-UHFFFAOYSA-N 442.106 4.727 30 50 IJEA CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)C1=C(CCCC1=O)N2 16361219 RMARYIIBGGLATP-OAHLLOKOSA-N 435.471 4.854 30 50 IJEA C=CCC1(O)[C@H](C)[C@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]1C 22215445 BXFWZVIPUFEVJH-PXHMUHRZSA-N 441.568 4.686 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 96024104 PCHDSCMEMKJBPF-HRAATJIYSA-N 443.590 4.751 30 50 IJEA C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 252383298 CGLTVCNOPUGVIL-QRWLVFNGSA-N 440.956 4.558 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 252428673 UFGCTMJRHAWPPK-MZXJEOPDSA-N 448.522 4.806 30 50 IJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1 263584762 AHCBRKZRFLJYLK-CVHFWEDTSA-N 428.440 4.761 30 50 IJEA biogenic Cc1cc(C)nc(/N=C(/NC(=O)C(F)(F)F)Nc2ccc(Oc3ccccc3)cc2)n1 2412019 VPTSNXAYWRELCS-UHFFFAOYSA-N 429.402 4.664 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 6460648 MIESWRGRCHVPBX-FQEVSTJZSA-N 427.884 4.563 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc(F)c2)cc1 9861070 ULGZMSGWNAUEJQ-QHCPKHFHSA-N 431.463 4.655 30 50 IJEA CCCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC 19798990 MTGQRGWVMVZQIT-UHFFFAOYSA-N 429.480 4.584 30 50 IJEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O 1167104 HBGJSVFNTRRUTA-QRQCRPRQSA-N 438.439 4.883 30 50 IJEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)C 1074377 JEUDWMTYUHADPQ-DEOSSOPVSA-N 439.552 4.936 30 50 IJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 6489651 GNHINPINJOCSLH-YBEGLDIGSA-N 430.869 4.792 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19760671 DJKAJCJVJPXYLX-NLFFAJNJSA-N 428.532 4.929 30 50 IJEA CC(C)C[C@@]12OC(=O)c3ccccc3N1C(c1ccc(O)cc1)=C(c1ccc(O)cc1)C2=O 210513226 AUCVFNBQPWKHPK-MHZLTWQESA-N 441.483 4.968 30 50 IJEA COc1ccc([C@@H]2C[C@](O)(C#Cc3ccccc3)[C@H](C)[C@H](c3ccc(OC)cc3)N2)cc1 4133157 HMDKFBMFWMDKHX-PLOYFGMMSA-N 427.544 4.898 30 50 IJEA CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 1132828 RUVSFYFRRMNRNB-XMMPIXPASA-N 444.531 4.966 30 50 IJEA C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CC(C)C)c(C(=O)OC)n2CCOC 14743562 IZZPTLXCBHKZIC-KRWDZBQOSA-N 444.576 4.611 30 50 IJEA CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)SC1=Nc1ccc(N2CCOCC2)cc1 252604361 FZCBKPBZVYXVQT-HNYZTYFESA-N 438.597 4.585 30 50 IJEA CC(C)[C@H](/N=C(/O)c1ccccc1F)C(O)=Nc1ccc(F)c(N2CCCN=C2O)c1 328592992 XMOLSYMDKIJVPR-IBGZPJMESA-N 430.455 4.706 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1C(F)(F)F 1130265 ALDXIBUPABVCPB-XCLFUZPHSA-N 431.410 4.833 30 50 IJEA COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 19867295 MHVYNFWSDUPWPP-HSZRJFAPSA-N 425.525 4.548 30 50 IJEA CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 169747103 RVFLMSKITNJVRB-UHFFFAOYSA-N 446.205 4.591 30 50 IJEA in-vitro C=C(C)[C@@H]1CC=C(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)CC1 12241585 YVQQZIFLHJAGKE-QTEQDKRBSA-N 438.641 4.925 30 50 IJEA O=S(=O)(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 2529694 ZBTIRDHXZNLMHQ-YDZHTSKRSA-N 435.332 4.885 30 50 IJEA C=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C 19371672 KQWVAUSXZDRQPZ-XXAUWVGASA-N 449.639 4.847 30 50 IJEA O=C(Oc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc2ccccc12 32577639 ZFFKDENIBLOJNN-QQXSKIMKSA-N 448.475 4.511 30 50 IJEA Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C1CC1 138246661 KKSXEQZHMWWXMW-ZZNYDNHMSA-N 429.492 4.704 30 50 IJEA CN1CCN(Cc2cn(C)nc2-c2cccnc2)c2cc(-c3ccc(C#N)s3)ccc21 2325745799 JTVUGCWUVDUVBV-UHFFFAOYSA-N 426.549 4.539 30 50 IJEA COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 720137 QEOXZGHBIOGXGW-QHCPKHFHSA-N 439.552 4.881 30 50 IJEA biogenic CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 10013744 FATKNKIAXPXFOC-HSZRJFAPSA-N 448.494 4.797 30 50 IJEA C=C(Cl)Cn1c(=O)c(CNCc2cccc3ccccc23)cc2cc3c(cc21)OCO3 59343316 ZTEVXUUUNZUIID-UHFFFAOYSA-N 432.907 4.926 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1C 1154765 DLGWCUPTTWXSIY-QHCPKHFHSA-N 428.488 4.567 30 50 IJEA CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 8398574 XAQDNLCMSRRLLR-UHFFFAOYSA-N 428.602 4.704 30 50 IJEA CCc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 8780562 CAQUCIBDGQDLEA-GJZUVCINSA-N 445.559 4.800 30 50 IJEA C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC 843984 WIPJLCRTDSPICK-MFOYZWKCSA-N 446.272 4.896 30 50 IJEA CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)Nc1ccccc1 2325809592 MNAJMYPSQAAHPQ-SDHOMARFSA-N 442.490 4.948 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100751407 YOQCVGZDLWRBQR-HXUWFJFHSA-N 444.520 4.520 30 50 IJEA C(=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1c2ccccc2cc2ccccc12 252320818 USWKMSNBPRAUGR-DHTHFEOGSA-N 445.570 4.622 30 50 IJEA CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1 998782 JQDPMZNNIXIKLX-UHFFFAOYSA-N 427.456 4.565 30 50 IJEA COc1ccc(N2N=C(C(C)=O)S[C@@]23SC(C(C)=O)=C(C)N3c2ccccc2)cc1 2203924 SKGODQIFRRESDE-JOCHJYFZSA-N 439.562 4.836 30 50 IJEA COc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc(F)c3)nc3c2CCC3)cc1 663218 ASYYBQYZEVSXTN-UHFFFAOYSA-N 433.508 4.987 30 50 IJEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 8994038 MCGKCNNVXULKEU-UVEKSMONSA-N 426.424 4.936 30 50 IJEA O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccccc2)N1c1ccccc1 2669219 NFKSFHCOWVWCPA-UYPRLEJESA-N 430.489 4.676 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(Cl)cc2Cl)cc1 8838200 KBMFSHKVENWXNH-IBGZPJMESA-N 448.302 4.745 30 50 IJEA C=CCCC(=O)N(Cc1ccc(OC2Cc3ccccc3C2)c(OC)c1)C[C@@H]1CCCO1 12281060 MRZSGUALBFNYOL-QHCPKHFHSA-N 435.564 4.715 30 50 IJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 688509 YNLMPMSMKDAMNB-XMMPIXPASA-N 444.579 4.699 30 50 IJEA CCOC(=O)c1sc(NC(C)C)nc1CSc1nc(C(F)F)cc(C)c1C#N 20607342 FCSPBBXHBWDELA-UHFFFAOYSA-N 426.514 4.945 30 50 IJEA O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)n1 37246218 JPXBVIHKOLJDDG-SFGFDRCGSA-N 429.388 4.690 30 50 IJEA COCCOC(=O)[C@@](C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(C)(C)C)cc1 43065456 AWSZRJQNBMEZOI-HSZRJFAPSA-N 447.453 4.837 30 50 IJEA in-vitro CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 2926662 GNBKZYAHUKYSDK-UQBPGWFLSA-N 449.522 4.767 30 50 IJEA CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O 1461730 CVGLJDNSQWTQAP-UHFFFAOYSA-N 430.342 4.978 30 50 IJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 8904645 IBCMWNCOULMNDC-JOCHJYFZSA-N 445.446 4.785 30 50 IJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1Cl 13494567 JLMASIYSUHFGTF-NJDIQBRYSA-N 440.927 4.970 30 50 IJEA CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 4215623 WUVPAYPBMZMHJO-IMNLCBETSA-N 428.569 4.772 30 50 IJEA biogenic,in-man Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)n1 12446222 ZVZHEPKQSCAJQF-ZVHZXABRSA-N 432.505 4.504 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19795274 ZKBVRZIFELCLMX-FQEVSTJZSA-N 427.426 4.707 30 50 IJEA N#Cc1nc(-c2ccccc2)oc1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 1857799140 OYMRBSASJUCRPV-UHFFFAOYSA-N 433.464 4.748 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccco1 6456816 CEAXUDOHBWGWKR-GOSISDBHSA-N 429.259 4.760 30 50 IJEA COc1cccc([C@H](C/N=C(/O)c2ccnc(-c3ccccc3)c2[N+](=O)[O-])N2CCCC2)c1 328592243 XMFGCLAIVQLOBZ-QFIPXVFZSA-N 446.507 4.807 30 50 IJEA CC[C@H](OC(=O)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 328592489 XCPWKOIUYDTTEE-VXKWHMMOSA-N 434.467 4.832 30 50 IJEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)C[C@@H](c3ccccc3)c3ncc[nH]3)c2)c1 2325853799 CCOHTUYZPXVBCV-QHCPKHFHSA-N 435.487 4.694 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9445605 NXFWHMFESKHNHB-CYBMUJFWSA-N 428.554 4.883 30 50 IJEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCCC3)n2)cc1OC 13471590 IWEZQMHCLLQTNZ-UHFFFAOYSA-N 437.487 4.844 30 50 IJEA COc1ccc(-c2nnc(S)n2N=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1 239222124 UKHMSCAXIQKJQL-UHFFFAOYSA-N 446.532 4.712 30 50 IJEA C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OC 2081725 YAVOWLNTQYCDFK-YBEGLDIGSA-N 432.245 4.506 30 50 IJEA COC(=O)[C@@H](c1ccccc1)C(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O 101018691 KTUHMCBYAAWDBV-FQEVSTJZSA-N 440.536 4.962 30 50 IJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)c(OC)c1 253414515 XRYLMGCWWZCPDO-JJUBJSHISA-N 428.440 4.761 30 50 IJEA biogenic C#CCN(CC(C)C)C(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1OC 1875334954 MQXSQXPHCYIOPK-ZEQKJWHPSA-N 432.564 4.606 30 50 IJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 8743881 XVMCPLPPRMNUDG-JOCHJYFZSA-N 432.476 4.549 30 50 IJEA C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O 13124701 JNEZRHXHCSMZEA-UHFFFAOYSA-N 427.327 4.763 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 19646078 SIKQKZBBOALQKB-KBMIEXCESA-N 447.531 4.629 30 50 IJEA CC(=O)/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2OCc2c(F)cccc2Cl)S1 22079042 KZPLFBCJWDFCHP-IUXPMGMMSA-N 439.295 4.818 30 50 IJEA CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1 245380247 USJFJCYRBXKELW-VABKMULXSA-N 442.353 4.848 30 50 IJEA O=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)N2 1139718 COBJUWHNFWGCNS-UHFFFAOYSA-N 443.499 4.665 30 50 IJEA CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)nnc1C1CC1 17096660 FMIATYFAMQAUEY-UHFFFAOYSA-N 429.615 4.888 30 50 IJEA Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n2c2ccccc12 628289 XJRIUNNECCROEG-CYBMUJFWSA-N 447.589 4.980 30 50 IJEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C/c2cc(Cl)ccc2O)cc1 4517612 QXTSILCTSGWXHV-ZVHZXABRSA-N 426.904 4.811 30 50 IJEA N#Cc1ccccc1COc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1 19805100 AZWLBNZOQHPZRX-UHFFFAOYSA-N 427.573 4.631 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 20135272 MVBWYDDITZSAAW-OAQYLSRUSA-N 426.944 4.569 30 50 IJEA CCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491949 MNUBULQALPTXLU-TVVUAWPRSA-N 430.585 4.552 30 50 IJEA CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 2789872 KFJPLPHMVIGOLK-DNTJNYDQSA-N 443.273 4.754 30 50 IJEA COc1cc(O)c(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(OC)c1 16671115 HMQXPTKOKXZEAP-QQXSKIMKSA-N 426.476 4.979 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC 19646085 LHOPGBMTJNPIDZ-AVRWGWEMSA-N 447.531 4.629 30 50 IJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 95528621 VXQSLJROCVZFJI-DEOSSOPVSA-N 431.532 4.782 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OCC)c2)C1=O 1150658 BAVIPSDRFBXEAC-PILJQMSFSA-N 438.343 4.695 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 9069143 RWPPJAOABDQUQI-QFIPXVFZSA-N 448.906 4.831 30 50 IJEA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55271639 XPTPHHDLOYGETJ-AREMUKBSSA-N 439.621 4.649 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC 9110257 NSWVWAFQNMGRJB-HSZRJFAPSA-N 429.472 4.795 30 50 IJEA O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 9329520 HRXJZSXOXAXJRF-FBCYGCLPSA-N 428.688 4.984 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 100575936 XWHJADRWMYSNDZ-IQGLISFBSA-N 447.531 4.547 30 50 IJEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccccc1Cl 2542428 PJPPMHTYGYPHBH-ZVHZXABRSA-N 445.972 4.699 30 50 IJEA Cc1nnc(Sc2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2[N+](=O)[O-])s1 2877642 FKMZDMGSDNIEIV-UHFFFAOYSA-N 431.524 4.708 30 50 IJEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 22147442 UFAZGRBOYYUBNS-AQTBWJFISA-N 428.941 4.950 30 50 IJEA Cc1cccc(Br)c1/C(O)=N/C[C@@H](c1ccc(Cl)cc1)N1CCOCC1 328593782 ITXRQQNIYXFSSS-SFHVURJKSA-N 437.765 4.789 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1 2868679 XSJRVMAOYJIPBB-OSPHWJPCSA-N 436.577 4.739 30 50 IJEA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N/N=C/c3cccnc3)n2)cc1OC 16671451 NAQFQEFSTWEVRS-JVWAILMASA-N 425.492 4.977 30 50 IJEA C=C(C)COc1cc(-c2c3cnn(C)c3nc3c2oc2cc(O)cc(O)c23)ccc1OC 409415375 DGYJFOLUUJMSRC-UHFFFAOYSA-N 431.448 4.909 30 50 IJEA biogenic CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCCC)c(OC)c1 2055326 AJBRJJHUVAEWGV-HSZRJFAPSA-N 427.541 4.795 30 50 IJEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)c1 13519266 BNNFBBSSIGLSBF-SUMWQHHRSA-N 445.437 4.727 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1OC 9110256 NSWVWAFQNMGRJB-QHCPKHFHSA-N 429.472 4.795 30 50 IJEA Cc1ccc(OC(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1 25558162 SKIRDWGAOMXYFN-UHFFFAOYSA-N 440.361 4.846 30 50 IJEA CC(C)(O)C#Cc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)s1 11878858 KAWSBMICSSLKAE-QHCPKHFHSA-N 444.685 4.506 30 50 IJEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 25539245 DSBQURVMBNENMM-KOEQRZSOSA-N 439.581 4.825 30 50 IJEA CCCCCCCCCCCCS(=O)(=O)CCS(=O)(=O)Oc1ccccc1OC 101014921 CMOVCQMAJUYAKX-UHFFFAOYSA-N 448.647 4.740 30 50 IJEA CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 245230699 WYERMHWZXJPBRY-XBJCXQGOSA-N 442.593 4.847 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 815908 KFPOOBLYEBYBKQ-FOPRYUNUSA-N 441.325 4.680 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 1148667 FYZSTPGBMWZJFN-XMMPIXPASA-N 442.515 4.992 30 50 IJEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 9271507 VIGHFEIGHPWCDQ-QFIPXVFZSA-N 433.435 4.626 30 50 IJEA COc1cc2c(c(OC)c1OC)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 4794456 BOTJZOSDQPNEBD-OAQYLSRUSA-N 436.552 4.979 30 50 IJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O 9311718 ABCPOTKOWAIJJU-LDADJPATSA-N 428.307 4.698 30 50 IJEA COc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 3880211 XKHXPBRDONDDNX-TWJOJJKGSA-N 431.495 4.979 30 50 IJEA CC(C)(O)C#Cc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)s1 11878859 KAWSBMICSSLKAE-HSZRJFAPSA-N 444.685 4.506 30 50 IJEA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1 253623758 JVFWQAKHJQNXKZ-VBNMEBLOSA-N 425.396 4.591 30 50 IJEA biogenic C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1 1120159 RCLNKUBRYNVKEI-UHFFFAOYSA-N 444.354 4.877 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 9271664 IXMQMYPHQOEQDB-QHCPKHFHSA-N 444.462 4.564 30 50 IJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 16116146 BBELGKOAHJITEZ-JOCHJYFZSA-N 448.910 4.550 30 50 IJEA O=C1Nc2ccccc2/C1=N/c1ccccc1/N=C1/C(=O)Nc2ccc(Br)cc21 16134052 UYRQOSIXSKBOQF-UHFFFAOYSA-N 445.276 4.595 30 50 IJEA COc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68576224 KZRFQMJNMVFWRV-VIFPVBQESA-N 435.189 4.669 30 50 IJEA biogenic COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)[C@H]3c3ccccc3)oc12 1052683 UOFWHSPESMNBHH-FQEVSTJZSA-N 430.416 4.521 30 50 IJEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1OC 2544103 IQVXBDYCWOSOER-MFKUBSTISA-N 449.532 4.552 30 50 IJEA N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2c3ccc([N+](=O)[O-])cc3C=C[C@@H]21 8809659 YGLFAXTULYVLRE-UBFVSLLYSA-N 446.466 4.879 30 50 IJEA CCCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 9592383 DTQJVZQSXGEJSR-JOCHJYFZSA-N 445.519 4.940 30 50 IJEA OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 95681711 MSXVQELLSMPBFD-UHFFFAOYSA-N 432.098 4.691 30 50 IJEA in-vitro Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2ccc(Cl)cc2)o1 1134129 DAZRZRACPIZQDP-MRXNPFEDSA-N 443.912 4.999 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 8397062 LXWIBGAMFBRGIR-RUZDIDTESA-N 447.531 4.724 30 50 IJEA Cn1c(=O)n(C)c2cc(N=C(O)c3ccccc3SCc3cccs3)c(O)cc21 328593951 DBLPITAEUQGQPQ-UHFFFAOYSA-N 425.535 4.573 30 50 IJEA Cc1cc(NC(=O)C2CCC(C(=O)Nc3cc(C)c(F)cc3C#N)CC2)c(C#N)cc1F 2325746990 KLAYECKZNBSCRJ-UHFFFAOYSA-N 436.462 4.709 30 50 IJEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 4118317 ODCOJXPXDGFICK-QQDOKKFESA-N 442.876 4.733 30 50 IJEA COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC 218476454 SGEJDNHFNICXHF-QHCPKHFHSA-N 449.576 4.737 30 50 IJEA COc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 9235280 GFAZZADYPNLOGF-HNNXBMFYSA-N 426.538 4.609 30 50 IJEA CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(/C=C\C(=O)c3ccccc3)cc2)c1 12379568 BZVRJQJGTUBRPH-RAXLEYEMSA-N 441.487 4.752 30 50 IJEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1 13130956 AHXPDTWKSROQHD-GOSISDBHSA-N 442.265 4.722 30 50 IJEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCCC4=O)n2)cc1OC 2325715883 YYVSSVQTZBNVMM-SFHVURJKSA-N 432.501 4.836 30 50 IJEA COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)cc2Cl)c1C#N 9096415 TWWWMIKKYGSEMU-UHFFFAOYSA-N 440.750 4.555 30 50 IJEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)cc(OC)c1OC 9317798 HBWYXBXPTVHNTM-AUEPDCJTSA-N 438.431 4.534 30 50 IJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCn3cc(Br)cn3)c2C#N)C1 2791196 CIXCBMXPXLZNRZ-GFCCVEGCSA-N 435.391 4.759 30 50 IJEA O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253411751 PBEIQOHEVDOHKC-AIRTYWKNSA-N 426.424 4.515 30 50 IJEA biogenic C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2 9614263 VQYWAFVJPJPMTO-UHFFFAOYSA-N 438.553 4.815 30 50 IJEA C#CCN(C(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)C1CCCCC1 11968467 DMLVCMZIXOMZPV-NDEPHWFRSA-N 446.591 4.614 30 50 IJEA C[C@H]1CCc2c(sc(N3C(=O)c4ccc(C(=O)c5ccccc5)cc4C3=O)c2C#N)C1 970211 RZOJSLFVGBQRGX-AWEZNQCLSA-N 426.497 4.776 30 50 IJEA C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 1076828 SZMKVRVDUMFUAH-QHCPKHFHSA-N 442.353 4.676 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1476184 PDXXJQQKWKRSFP-JLCFBVMHSA-N 447.934 4.805 30 50 IJEA biogenic CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9185711 ZDEPUGOYKDNXOD-JOCHJYFZSA-N 448.475 4.563 30 50 IJEA C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC 9260736 VYUOEKGELMLOBI-GZTJUZNOSA-N 443.297 4.510 30 50 IJEA C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1 2544631 OPAQEEAUCDROAB-UHFFFAOYSA-N 427.961 4.769 30 50 IJEA C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 641510 YYEWGRKEAWYNNT-UHFFFAOYSA-N 440.590 4.897 30 50 IJEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(F)c(Cl)c1 2791516 DJDAJSLQPAYTIF-LIMNOBDPSA-N 442.850 4.767 30 50 IJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)n[nH]3)c2C#N)C1 6732154 LYBVEDYUDWEQDL-LBPRGKRZSA-N 441.582 4.880 30 50 IJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 16116071 AOOPJFIMLDLBOO-DEDYPNTBSA-N 427.909 4.987 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 8440729 RNZMNESFGYPHKK-UQBPGWFLSA-N 447.531 4.629 30 50 IJEA CCc1nnc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)s1 8448599 VGFLXUGZYGNGHS-UHFFFAOYSA-N 439.610 4.566 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)s1)CC1CCN(CCc2ccccc2C)CC1 12717675 WWTMASXTWYWXJQ-UHFFFAOYSA-N 438.681 4.956 30 50 IJEA Oc1c(Br)cc(Br)cc1/C=N/Nc1nc2ccccc2s1 13943116 SOJREPRYOQIVDR-REZTVBANSA-N 427.121 4.973 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19761904 CTVIIZGJVLCAJS-CJFMBICVSA-N 428.532 4.929 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 651767 RKSCFHHPXCLTBH-HOYKHHGWSA-N 435.495 4.759 30 50 IJEA COc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 1152103 QLIGRPFLGWRHCX-XMMPIXPASA-N 439.552 4.938 30 50 IJEA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)c2cccc(C#CC(C)(C)O)c2)cc1 12453052 SSCIQLNLYCLGCA-XMMPIXPASA-N 441.575 4.747 30 50 IJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 12718578 MQLSPKSPKDFRGB-HSZRJFAPSA-N 431.576 4.842 30 50 IJEA C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCC3 1113181 YBMUURORTLUBLN-UHFFFAOYSA-N 425.579 4.562 30 50 IJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 2055382 MQMKEWALJFTZDQ-IBGZPJMESA-N 430.342 4.782 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1F 9472400 IJZWRMHZYBDUQJ-QFIPXVFZSA-N 434.467 4.572 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc(F)c2)cc1 9861069 ULGZMSGWNAUEJQ-HSZRJFAPSA-N 431.463 4.655 30 50 IJEA CCOC(=O)c1cc(C(F)(F)F)sc1N=C(O)Cc1cc(OC)c(OC)c(OC)c1 328595028 IWAJKKJJHUFMEI-UHFFFAOYSA-N 447.431 4.800 30 50 IJEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3Cl)S2)cc1 2669015 FEGNNONSLMMUCG-TVSCDJBNSA-N 436.364 4.945 30 50 IJEA CN(C)N1C(=O)C[C@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@H](c1ccccc1)CC2=O 1430000 CTGRLVJWONONRI-PKOBYXMFSA-N 428.454 4.899 30 50 IJEA Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 101021690 QNXFVWLOHOHKGD-DCMTUUCISA-N 443.934 4.792 30 50 IJEA N#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1 846695 TXZAOTCOSWLJJE-UHFFFAOYSA-N 447.450 4.720 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1Br 1130230 BZPACXPALNCRHD-RNODOKPDSA-N 442.309 4.577 30 50 IJEA C[N+](C)(CC(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)Nc1ccc(Cl)c(Cl)c1 2165326 ULDWEBBDBAXNKZ-UHFFFAOYSA-O 449.280 4.666 30 50 IJEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1 2520079 HXBCIYSORZANGE-ZVHZXABRSA-N 445.972 4.699 30 50 IJEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)c1 9559985 SOUSILJDXCIZMZ-DOMZBBRYSA-N 429.875 4.501 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(Br)c1 2844221 KGMJHRKZRGUPPI-JLTOFOAXSA-N 442.309 4.577 30 50 IJEA O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(F)c1)c1ccco1 8899841 MKLJLPCLXLXJEF-SFHVURJKSA-N 438.411 4.950 30 50 IJEA CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 16345373 YKVSPWSTXCBDND-FZKQIMNGSA-N 439.581 4.870 30 50 IJEA CN1CCN(N=C2CC[C@]3(C)[C@H]4CC[C@]5(C)C(C6=CC(=O)OC6)=CC=C5[C@@H]4CC[C@@H]3C2)CC1 253533609 ODDWMTINKZQETM-MXAPZDLESA-N 449.639 4.572 30 50 IJEA biogenic COc1ccc(/C=C/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccccc3)N2)cc1 2590532 GISAAHUMUCSFQM-CQLKWFSRSA-N 449.514 4.993 30 50 IJEA aggregator,biogenic Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1Cc1ccc(O)cc1 12372046 MOBYTGDQEHMFRW-UHFFFAOYSA-N 438.578 4.557 30 50 IJEA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1 55072889 ZSTHWZOORCUSNL-HXUWFJFHSA-N 425.594 4.753 30 50 IJEA CCc1noc(N=C(O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)c1Br 328599291 RIGXNQCSOHWZMR-UHFFFAOYSA-N 429.196 4.840 30 50 IJEA COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)ccc1O 6239343 IZWFUEJZLDIMEG-NRFANRHFSA-N 435.863 4.837 30 50 IJEA O=C1CCCC2=C1C(c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C1=C(CCCC1=O)N2 20109887 HLSDEZDQXGSUQZ-UHFFFAOYSA-N 444.487 4.875 30 50 IJEA CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2ccc(OC)cc2)s1 2807817 ZSBPSDJAKHULPA-MRXNPFEDSA-N 434.443 4.625 30 50 IJEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(C)c(Cl)c1 16247935 XMXGQVDQQXDHBG-GOTYSUTNSA-N 431.920 4.934 30 50 IJEA Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C(N)=O)c2ccc(Br)cc2F)n1 170638469 ATYMIUDWDHDURK-ZDUSSCGKSA-N 448.239 4.501 30 50 IJEA C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3 628155 UPDNKTANZWFRFS-UHFFFAOYSA-N 439.606 4.870 30 50 IJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O 945523 OUUVBYPBLDESQT-UHFFFAOYSA-N 436.519 4.771 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O 1165891 XTHJZTWJLWUZBC-WOJGMQOQSA-N 431.872 4.736 30 50 IJEA Cc1ccc(-c2nn(CCC(=O)O)cc2/C=C\C(=O)c2ccc(Br)cc2)cc1 13124849 ODPJFPAJUAAVPL-FLIBITNWSA-N 439.309 4.992 30 50 IJEA Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641476 BRANFACJTICVLI-UHFFFAOYSA-N 432.461 4.729 30 50 IJEA Cc1nc(N/N=C/c2ccc(OC(=O)c3cccnc3)cc2)c2c3c(sc2n1)CCCC3 6143172 SQYDQLAWGBHXEZ-LGJNPRDNSA-N 443.532 4.939 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 8854964 QNYIQBVKFPZQFX-XMMPIXPASA-N 435.520 4.814 30 50 IJEA CC(=N\Nc1ccccc1)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C 19799259 UXPPAEYGNBNANO-YWQGPNTMSA-N 430.468 4.798 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 9312558 WLTWPRSAZVOGSV-MRXNPFEDSA-N 446.315 4.936 30 50 IJEA O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)Oc1ccccc1 25558158 LVIGVSOVQKSQJA-UHFFFAOYSA-N 426.334 4.537 30 50 IJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccsc3)CC(=O)O4)C2=O)cc1 263586717 XDPCXWDGXPEYRK-KLSKMWHSSA-N 432.453 4.592 30 50 IJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 2994133 PCHDSCMEMKJBPF-IIBYNOLFSA-N 443.590 4.751 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19761408 WGYBLWANKDMAFX-AFMDSPMNSA-N 428.532 4.929 30 50 IJEA FC(F)(F)C(F)(F)CO[C@@](F)(Br)[C@@](F)(Br)C(F)(F)F 95676725 XLBTXLUOMWOOEO-IUYQGCFVSA-N 439.869 4.842 30 50 IJEA in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1073327 CXSFVGBSEYONIX-QVKFZJNVSA-N 438.505 4.581 30 50 IJEA COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(C)cc1 2506426 WZJQCONIQGKBIQ-AFUMVMLFSA-N 437.496 4.682 30 50 IJEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 9013160 FVYLAXXGTBMXHZ-NRFANRHFSA-N 448.406 4.525 30 50 IJEA Oc1ccc(Br)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 239254612 YMKLNTKWWITMPW-UHFFFAOYSA-N 444.141 4.891 30 50 IJEA CCCCCCC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)CCCCCC 4566299 FQRKJFRHXMBQDC-UHFFFAOYSA-N 430.743 4.951 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 635177 YUOONUZOOWRHAE-MRXNPFEDSA-N 446.315 4.936 30 50 IJEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1 2542884 JIMAFAKXOYJEFK-PCLIKHOPSA-N 433.533 4.933 30 50 IJEA CCN(CC)c1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)c(O)c1 5643984 IDZPMJABGRVPPE-OEAKJJBVSA-N 425.558 4.829 30 50 IJEA CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(OC)cc1 2542747 XBYFANRMCMBSKB-PCLIKHOPSA-N 449.532 4.634 30 50 IJEA COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N 3880213 XKHXPBRDONDDNX-CYXNTTPDSA-N 431.495 4.979 30 50 IJEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1220362 RQDPDDWHELXZBW-WOOPDLCSSA-N 426.428 4.777 30 50 IJEA C=CCOc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OCC 2849928 UPKXXFNMKOPNDG-YVLHZVERSA-N 446.272 4.896 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1 3620500 PIFNTCPARKIGHL-UHFFFAOYSA-N 435.372 4.686 30 50 IJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 8816710 NYOUOYCQZDXQHV-JOCHJYFZSA-N 427.456 4.646 30 50 IJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 9013479 VSMYBWZADZBSRZ-QFIPXVFZSA-N 445.446 4.785 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(Cl)c2)SC1=S 15277425 NEAFYMWJMKNGLR-PDGQHHTCSA-N 445.949 4.955 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 239025493 BRYDCVOPMVJTDJ-QHULBZGTSA-N 427.287 4.640 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 2082902 AZNVKSOYSALVFJ-HSZRJFAPSA-N 437.923 4.930 30 50 IJEA C=CCOc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2572448 AQUXDQFCBLRIRE-RUZDIDTESA-N 443.499 4.786 30 50 IJEA biogenic,in-vitro COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC(C)C 16246970 XKFSLUIQUCDHJW-SXGWCWSVSA-N 430.298 4.837 30 50 IJEA CCCCCCCCCCCCCCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 100700125 ZBPGLPKWAWWDLO-UHFFFAOYSA-N 433.641 4.971 30 50 IJEA N#C[C@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1 624413 XNYQRVTZNMFKOB-RTWAWAEBSA-N 439.353 4.958 30 50 IJEA C=CCOc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OCC 2850207 XURNBSLUSXCORH-UVTDQMKNSA-N 434.311 4.819 30 50 IJEA COc1cccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c1 4656792 UNOZXUVFHHLNFH-QFIPXVFZSA-N 445.544 4.912 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccc(OC)cc2)SC1=S 15857317 AXKYWYFLNMPVPP-LTGZKZEYSA-N 441.574 4.930 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19761910 CTVIIZGJVLCAJS-NBGIEHNGSA-N 428.532 4.929 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(-c4ccc(C(=O)O)cc4)o2)CC(=O)O3)C1=O 217745203 XOKQHIMJBVYBBF-INIZCTEOSA-N 430.412 4.955 30 50 IJEA biogenic N#C[C@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Br 624419 WXALYOQZEKPJKA-PMACEKPBSA-N 439.353 4.958 30 50 IJEA C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(C)C3=O)cc2)c(OC)c1 2977044 OQVZRNFTFXUXNX-QNGOZBTKSA-N 441.574 4.713 30 50 IJEA CCOc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 8426802 IYXWFOIAWRYFPJ-VWLOTQADSA-N 447.531 4.675 30 50 IJEA CC[C@H](OC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(F)cc1 328592488 XCPWKOIUYDTTEE-FCHUYYIVSA-N 434.467 4.832 30 50 IJEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc(OC)c1OC 17015268 MRNQPFGMJFMEPC-ZVBGSRNCSA-N 439.324 4.822 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccco1 1118850 SZVOKPVZESUCHC-NZQKXSOJSA-N 445.471 4.829 30 50 IJEA C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 622782 ZBFTUZJGRZIDDI-UHFFFAOYSA-N 429.929 4.680 30 50 IJEA O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccccc2)N1c1ccccc1 11690444 NFKSFHCOWVWCPA-NARKXODRSA-N 430.489 4.676 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 16730582 VWSQXGILLQTQLB-DEOSSOPVSA-N 449.547 4.990 30 50 IJEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)n1 19644356 MOZSEKPXKQDGLY-UHFFFAOYSA-N 446.363 4.853 30 50 IJEA CCN1CCN(C2(CNc3oc(-c4ccc(Cl)cc4)nc3C#N)CCCCC2)CC1 32593618 ATKSTEUGAFQWKK-UHFFFAOYSA-N 427.980 4.619 30 50 IJEA Oc1ccc(Br)cc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 239203342 SEDLFKFFXOJHFA-UHFFFAOYSA-N 448.364 4.876 30 50 IJEA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(C#N)c1 1309823057 UXWGYARMNVOCOK-NRFANRHFSA-N 441.350 4.731 30 50 IJEA N#Cc1nc2c(-c3nc4ccccc4s3)c(N)n(-c3ccc(Cl)cc3)c2nc1C#N 790644 GCBWQTATMSRLRY-UHFFFAOYSA-N 427.880 4.676 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 2082903 AZNVKSOYSALVFJ-QHCPKHFHSA-N 437.923 4.930 30 50 IJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 15836812 QLORMINIWQLKCW-JOCHJYFZSA-N 449.482 4.977 30 50 IJEA CCC[C@H]1C/C(=C/c2ccc(C(=O)NC)cc2)C(=O)/C(=C/c2ccc(C(=O)NC)cc2)C1 252444451 DNJSFKUMKGBGCD-GTULOHJVSA-N 430.548 4.652 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 8892343 QXRLVKACWMBLBR-UQBPGWFLSA-N 447.531 4.716 30 50 IJEA O=C(Nc1cccc(C(F)(F)F)c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 97953849 CPMAAXGLASNJEL-GFCCVEGCSA-N 435.164 4.839 30 50 IJEA C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 2231183 SKZAJEOVCITWFW-UHFFFAOYSA-N 434.302 4.659 30 50 IJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 15799753 XIVLEHXAVUIIQI-JOCHJYFZSA-N 446.507 4.541 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1Cl 1118910 JRJKLNXBASGPCS-UHFFFAOYSA-N 443.916 4.732 30 50 IJEA COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1cccnc1 9241469 MSVPYESUPQLJIJ-NRFANRHFSA-N 434.879 4.522 30 50 IJEA CC(C)[C@@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 218516653 RSXURMQXHSYOSG-NRFANRHFSA-N 429.549 4.596 30 50 IJEA COc1ccc(-c2csc(NC(=O)c3cc4ccccc4oc3=O)c2C#N)cc1OC 1052151 MAWPGDLKZWUKFI-UHFFFAOYSA-N 432.457 4.663 30 50 IJEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 2784149 DVDAOFMTRRPBHI-LJQANCHMSA-N 438.351 4.930 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 101618393 MDBKIYPUZYYUMY-SIJSFFJVSA-N 426.900 4.580 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1476185 PDXXJQQKWKRSFP-FPTDNZKUSA-N 447.934 4.805 30 50 IJEA biogenic CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 2055276 NXTOWGKAEVAEDV-HSZRJFAPSA-N 427.541 4.795 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2874111 VDIVWOJRGZTCSM-GOSISDBHSA-N 428.901 4.687 30 50 IJEA CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@@H]1c1ccc(C)cc1 5920825 IVKWJQRYZNEULL-QHCPKHFHSA-N 437.536 4.707 30 50 IJEA CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8951517 JWFTVTKHZWYXKK-OAQYLSRUSA-N 435.549 4.737 30 50 IJEA O=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1cccc(NC(=O)C(F)(F)F)c1 9720844 UJUPDXQVOWPXGB-BQYQJAHWSA-N 430.304 4.584 30 50 IJEA CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O 218051203 QXEUUWXYDRATTF-JJUBJSHISA-N 427.456 4.926 30 50 IJEA biogenic CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC 1146476 CIEDDCQJSVMUJY-UHFFFAOYSA-N 448.256 4.551 30 50 IJEA COc1cc(OC)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 8768460 MQUIKVXLALRCCH-ODCIPOBUSA-N 448.195 4.839 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9363644 XMMPBIGDWLDCKD-IBGZPJMESA-N 438.823 4.620 30 50 IJEA C=C(Cl)Cn1c(=O)c(CN2CC=C(c3ccccc3)CC2)cc2cc3c(cc21)OCO3 14983189 LGRIKFGJNSBYBF-UHFFFAOYSA-N 434.923 4.772 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(OC)c(OC)c1)Nc1ccccc1-2 3000970 AGFSOKXRQOPQSR-IBGZPJMESA-N 442.928 4.990 30 50 IJEA COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)c1C#N 16448611 XAQVICWFMMKJQL-UYAOXDASSA-N 435.574 4.502 30 50 IJEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1 2542885 IBXGZDOGIVNSRF-PCLIKHOPSA-N 449.532 4.634 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 2955845 BYUUJROJTWIHID-HSZRJFAPSA-N 437.561 4.974 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 9370533 BZVSHERSXYOOTK-QFIPXVFZSA-N 433.460 4.605 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 860897 DOVORDFZKXHGMZ-OAQYLSRUSA-N 434.879 4.917 30 50 IJEA CCCOc1ccc(Br)cc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(C)=O 2114204 VMRVGOFACORHJI-FQEVSTJZSA-N 429.314 4.592 30 50 IJEA N#C[C@@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccccc1Br 624417 WXALYOQZEKPJKA-WOJBJXKFSA-N 439.353 4.958 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 19646073 SIKQKZBBOALQKB-UQBPGWFLSA-N 447.531 4.629 30 50 IJEA N#C[C@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 624429 CFARRRSDEAZGKY-RTWAWAEBSA-N 439.353 4.958 30 50 IJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc1OC 16426797 AEBFZVHZUCZKIT-WBVHZDCISA-N 425.912 4.752 30 50 IJEA CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 2262178 MBDWCTDMWGSQOI-UHFFFAOYSA-N 428.602 4.509 30 50 IJEA O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 4174047 FLNAMYHKTBZTKU-ZPKJPUMHSA-N 446.488 4.760 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 13519246 RLLVVEPPUYDGQZ-DOTOQJQBSA-N 445.437 4.727 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 100577076 IXLRRQNNBCKPEE-QHCPKHFHSA-N 433.504 4.555 30 50 IJEA biogenic CCOc1ccc(N=Cc2c(Nc3ccc(OCC)cc3)nc3ccccn3c2=O)cc1 254383705 HKWPVPLLAZDZKA-UHFFFAOYSA-N 428.492 4.986 30 50 IJEA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1 2880787 XWRWZEIJRQELRB-UHFFFAOYSA-N 442.498 4.838 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)cc1OC 9559930 NHTKZPDGMVMUGO-KBPBESRZSA-N 429.875 4.501 30 50 IJEA O=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 19848003 XAUYOSYXOCHEHE-INIZCTEOSA-N 449.370 4.999 30 50 IJEA biogenic CCOC(=O)[C@H]1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 253388788 GJQUNXDSRNLPMS-CZEUNCMBSA-N 436.420 4.512 30 50 IJEA CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 8415472 JJAJZPTWJMPPCX-FQEVSTJZSA-N 427.426 4.707 30 50 IJEA COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19535478 RSVXXSFYCPLCLZ-QFIPXVFZSA-N 437.536 4.563 30 50 IJEA C=CCSc1nnc(Cc2nnc(SCC=C)n2-c2ccccc2)n1-c1ccccc1 2701973 LEYPHZBFBSACIF-UHFFFAOYSA-N 446.605 4.995 30 50 IJEA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C\Nc2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)OC 823419192 KGOWJVJUFBNYEV-KTMVOTATSA-N 444.380 4.768 30 50 IJEA C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O 2310138 MFSPGEHZTKEXKW-LTGZKZEYSA-N 439.968 4.697 30 50 IJEA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2ccccc2)C3=O)O1 253623945 VBGOMNXTMVOJKL-YPKZHZFPSA-N 435.435 4.998 30 50 IJEA Fc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1 8872946 ATUXJZYBMYSJSN-ZVHZXABRSA-N 425.899 4.844 30 50 IJEA CC(C)c1ccc2ncc(C#N)c(N3CCCN(c4nnc(C(F)(F)F)s4)CC3)c2c1 447682957 LQNAYPDQZDOUEJ-UHFFFAOYSA-N 446.502 4.817 30 50 IJEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 15799503 LTPMYGYEYNWSBI-JOCHJYFZSA-N 446.507 4.541 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1 1148657 FYZSTPGBMWZJFN-DEOSSOPVSA-N 442.515 4.992 30 50 IJEA COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1 2965092 UBUGAGIQJLNGNU-LGJNPRDNSA-N 428.920 4.578 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)o1 1117706 LTBWQGPISGZOQU-SFHVURJKSA-N 442.265 4.722 30 50 IJEA Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/N1CCN(Cc2ccccc2)CC1 1875254504 JCSRCCVABRXZMK-MFKUBSTISA-N 428.367 4.639 30 50 IJEA C=CCN1C(=O)/C(=C\c2cccc(OCCCOc3cccc(OC)c3)c2)SC1=S 22257628 WAMWUJIGBSRNHU-RCCKNPSSSA-N 441.574 4.930 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc(CC)cc2c1=O 1177421 DMJAULPCCQGKCR-UHFFFAOYSA-N 449.395 4.944 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9110860 RHKVBTWQNSJWNB-HSZRJFAPSA-N 442.471 4.724 30 50 IJEA CC(O)=Nc1cc(F)c(S(=O)(=O)N2c3ccccc3N=C(O)C2(C)C)cc1Cl 328594067 NKBRJEMKINIYFF-UHFFFAOYSA-N 425.869 4.663 30 50 IJEA Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-] 2886258 VOLXVYIEJACJFH-HNNXBMFYSA-N 443.573 4.911 30 50 IJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 16293866 HEOHSFLIAGVTKL-MZNJEOGPSA-N 435.520 4.993 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 19731767 IZADALXAYWOWCY-HXUWFJFHSA-N 430.342 4.903 30 50 IJEA CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(C)ncn1C 102313203 HXSJCGBTKQIGKM-GYHWCHFESA-N 426.671 4.945 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 9046695 FAKXEQWJDSSBJO-QFIPXVFZSA-N 432.476 4.549 30 50 IJEA CCOc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 8439391 YZAFNVVEQNRXPO-RUZDIDTESA-N 431.532 4.839 30 50 IJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccncc2)cc1 16275680 XVMSIYGPWYGWMQ-DEOSSOPVSA-N 442.515 4.691 30 50 IJEA N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1 22010763 RSXUEYFLDNUILS-UHFFFAOYSA-N 442.519 4.629 30 50 IJEA in-vitro O=[N+]([O-])c1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl 239173832 OUAAZFLOWQCWRL-UHFFFAOYSA-N 432.911 4.970 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 1167706 WSSVDJVQYHFWBP-NRFANRHFSA-N 434.879 4.522 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 8892342 QXRLVKACWMBLBR-DFBJGRDBSA-N 447.531 4.716 30 50 IJEA CCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491948 MNUBULQALPTXLU-QLLGXLILSA-N 430.585 4.552 30 50 IJEA C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O 1772492620 VUKILELVYWEYTE-MWLKXNKJSA-N 440.584 4.592 30 50 IJEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(-c4ccon4)cc3)n2)cc1OC 2325866666 VMAVTPCVKIQWRU-QGZVFWFLSA-N 431.473 4.972 30 50 IJEA N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCCC(=O)O 4440947 QFTSKBNSXLLDCX-UHFFFAOYSA-N 431.233 4.968 30 50 IJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccs2)cc1 8827518 MVTCFDAIYNPEGB-QGZVFWFLSA-N 426.519 4.776 30 50 IJEA O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)cc1Cl 15746780 WAXSHJIOHUESDY-HNNXBMFYSA-N 427.357 4.620 30 50 IJEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 226947808 DBPSOLXCJHKVCD-BVSLBCMMSA-N 437.638 4.710 30 50 IJEA CCSc1nnc(N2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)s1 1444537 LDTRPDFGCQRNSA-AWEZNQCLSA-N 431.558 4.953 30 50 IJEA Fc1c(F)c(-n2cccn2)c(F)c(F)c1-c1c(F)c(F)c(-n2cccn2)c(F)c1F 2817692 LHHQPPSBWUYRQF-UHFFFAOYSA-N 430.258 4.838 30 50 IJEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@@H](C)CC)cc1 8442709 AJQRFAISTMRUPR-IBGZPJMESA-N 442.581 4.580 30 50 IJEA COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 2597749 QQHXQIINZBZNJA-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 6444654 NVQOBTFQRFFQNW-HXUWFJFHSA-N 449.532 4.761 30 50 IJEA CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 9679115 QVCBBPSWDMDKIL-IQGLISFBSA-N 447.531 4.629 30 50 IJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 713914 NJRIVMSLQZVJRY-FQEVSTJZSA-N 440.902 4.823 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 1143392 GJLFJXWHMCZZRQ-HSZRJFAPSA-N 446.478 4.706 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)cc1)N(C(C)=O)c1ccccc1-2 2977935 WHFRKGMDZXFBIA-JOCHJYFZSA-N 434.521 4.660 30 50 IJEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(Br)cc1 8564759 INPHUYBKHYUQGI-INIZCTEOSA-N 429.295 4.548 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 19774732 AFBUHMKKTFNWOL-NRFANRHFSA-N 429.900 4.522 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 20206809 PTXVBTPRRDCKBR-QFIPXVFZSA-N 442.644 4.786 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc4ccccc24)cc1)[C@@H]1C[C@@H]31 252428671 UFGCTMJRHAWPPK-GUCXIKQSSA-N 448.522 4.806 30 50 IJEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1 2190628 AYLPJVSTJFXELX-NRFANRHFSA-N 433.495 4.539 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 9370531 BZVSHERSXYOOTK-JOCHJYFZSA-N 433.460 4.605 30 50 IJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 20562203 IGTNRHRFMKVKST-BVZFJXPGSA-N 434.536 4.659 30 50 IJEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)c1OC 217993664 JZGHXEGLKUZESP-LZAZYHHXSA-N 428.440 4.761 30 50 IJEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 12487687 GHFDOLDXYAPPCY-JOCHJYFZSA-N 432.451 4.711 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1 2868433 DPDUPKVDFIEFDZ-UHFFFAOYSA-N 429.343 4.624 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 8817238 GHWMODBGJILZEF-HXUWFJFHSA-N 427.884 4.563 30 50 IJEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(-c4ccon4)cc3)n2)cc1OC 2325866665 VMAVTPCVKIQWRU-KRWDZBQOSA-N 431.473 4.972 30 50 IJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(C)c1 2858667 QHKJNOKZVULKSB-UHFFFAOYSA-N 449.605 4.982 30 50 IJEA CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 16294282 RUVSFYFRRMNRNB-DEOSSOPVSA-N 444.531 4.966 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 8653973 PCHDSCMEMKJBPF-IERDGZPVSA-N 443.590 4.751 30 50 IJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 8817921 NYOUOYCQZDXQHV-QFIPXVFZSA-N 427.456 4.646 30 50 IJEA C#CCN(C(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1)C1CCCCC1 11817444 OOEONLJHXFXUDE-UHFFFAOYSA-N 432.520 4.844 30 50 IJEA CCOc1cc(/C=N/Nc2nc(SCc3ccc(Cl)c(Cl)c3)n[nH]2)ccc1O 20175759 VLWSDIIINTYVDS-ZVBGSRNCSA-N 438.340 4.954 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Cl)cc1 1113867 JDGMUKKANWYPCN-UHFFFAOYSA-N 428.945 4.832 30 50 IJEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1 4260995 QBOQVBFKAHTQAB-YZSQISJMSA-N 444.512 4.680 30 50 IJEA CCc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(CC)c1OC(C)=O 19880919 VYZFIFZUOCQKRM-WGOQTCKBSA-N 427.976 4.542 30 50 IJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 96298928 VSABCQWFCNSOKP-NRFANRHFSA-N 442.512 4.638 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC 707935 VZDBMFDIVHQSSH-WAIKUNEKSA-N 437.923 4.883 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)cc(OC)c1OC)Nc1ccccc1-2 2882497 PDTHIXOXWJBXFS-IBGZPJMESA-N 442.928 4.990 30 50 IJEA Cc1ccccc1NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O 12463089 HPSJQOHDMCEKOC-UHFFFAOYSA-N 444.531 4.696 30 50 IJEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 17097354 UJTHIHCNSPWZIX-TZMCWYRMSA-N 431.275 4.906 30 50 IJEA CCS[C@H](C)C[C@H]1CC(=O)/C(=C\Nc2ccc(Cl)c(Cl)c2)C(=O)[C@@H]1C(=O)OC 22342217 UXXDMMKKPZYWAB-MAQSLAQCSA-N 444.380 4.768 30 50 IJEA Cc1cccn2c(=O)c(/C=N/c3ccc([N+](=O)[O-])cc3Cl)c(NCc3ccco3)nc12 11617319 CKOHHFPJOKSVKB-FSJBWODESA-N 437.843 4.520 30 50 IJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 13285574 BXGTYUOHBCXACL-LJQANCHMSA-N 438.351 4.787 30 50 IJEA COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 12464484 BZFLGUIMOSSAFP-YDZHTSKRSA-N 426.542 4.813 30 50 IJEA COc1ccc(/C=C/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccccc3)N2)cc1 2590534 GISAAHUMUCSFQM-DTKKNGCVSA-N 449.514 4.993 30 50 IJEA aggregator,biogenic CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 20135177 NBNPFIDEIRQQRQ-HXUWFJFHSA-N 430.932 4.552 30 50 IJEA C=CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccccc3OC)c2)SC1=S 22257578 BZFUULHMNARYLT-LTGZKZEYSA-N 441.574 4.930 30 50 IJEA C[C@H](NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@@H]1[C@H]2CC[C@H]3C[C@@H](C2)C[C@H]31 252695043 UCGGMGKWGSQOAU-ZMZGOPGMSA-N 427.629 4.564 30 50 IJEA biogenic CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 4065965 MVQSKHLFLDIIKX-DEOSSOPVSA-N 433.504 4.502 30 50 IJEA CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 97950734 UDFZSPDGBLZOIT-UHFFFAOYSA-N 442.629 4.899 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 8854802 QNYIQBVKFPZQFX-DEOSSOPVSA-N 435.520 4.814 30 50 IJEA O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1sc2ccccc2c1Cl 2196371 DGZDPEVCRKIJQY-UHFFFAOYSA-N 441.921 4.952 30 50 IJEA OCCC#Cc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1 11821044 UVSALJDSJMSZIW-NDEPHWFRSA-N 445.651 4.862 30 50 IJEA C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(C)C2=O)cc1 19800538 IHTLJXFJYXRXST-XSFVSMFZSA-N 433.558 4.935 30 50 IJEA CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccs1 714093 QANQLICHDMFPKV-IBGZPJMESA-N 428.941 4.746 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2874110 VDIVWOJRGZTCSM-SFHVURJKSA-N 428.901 4.687 30 50 IJEA Cc1cc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)ccc1Cl 2977158 FIZSWSXGXIKBRQ-PGGKNCGUSA-N 425.703 4.887 30 50 IJEA C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2cn(C)nc2C)CC1 11880999 WXBFRESCACQITR-UHFFFAOYSA-N 428.650 4.558 30 50 IJEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 13319864 CMBYSDCNWGEYAA-HSZRJFAPSA-N 431.536 4.641 30 50 IJEA C=CCOc1c(Br)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC 6798080 NZTKCMFSTNKUFC-BOPFTXTBSA-N 428.282 4.675 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)cc1OC 9559932 NHTKZPDGMVMUGO-UONOGXRCSA-N 429.875 4.501 30 50 IJEA N#Cc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c(F)c1 1255981 SOOBFQSJNUKOMM-UHFFFAOYSA-N 437.228 4.915 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1476186 PDXXJQQKWKRSFP-RCDICMHDSA-N 447.934 4.805 30 50 IJEA biogenic Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)cc1 2584939 NCPMFMHBNMNICK-YZSQISJMSA-N 444.512 4.680 30 50 IJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)cc1 16275678 XVMSIYGPWYGWMQ-XMMPIXPASA-N 442.515 4.691 30 50 IJEA C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C 22028879 KQWVAUSXZDRQPZ-OREGWCPLSA-N 449.639 4.847 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 252428538 KAVJCDIIBKZEAM-ROSGZFRMSA-N 427.287 4.640 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCCC3 628646 LGWQICXYXFXMHP-UHFFFAOYSA-N 439.606 4.870 30 50 IJEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 17097357 HFPHKLUMSXQRCY-XHDPSFHLSA-N 431.275 4.906 30 50 IJEA C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 8676894 VGXCVJYJBDMTEG-JTNHKYCSSA-N 448.543 4.625 30 50 IJEA Clc1ccc2nc(N=C3NCN(CCc4ccccc4)CN3)nc(-c3ccccc3)c2c1 12376291 AHVMINIHCGIRDE-UHFFFAOYSA-N 442.954 4.590 30 50 IJEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1cccc(F)c1 15769241 FNJIMCGDEZLMLF-OTOIZHKDSA-N 443.430 4.706 30 50 IJEA C#CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)n1nnc2ccccc21 3152138 LVPJLTLNKDSCCC-UHFFFAOYSA-N 443.073 4.523 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 8892345 QXRLVKACWMBLBR-KBMIEXCESA-N 447.531 4.716 30 50 IJEA C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=O)NC2=O)c(OC)c1 15800228 GJWSDHANICWNEG-MOSHPQCFSA-N 445.924 4.859 30 50 IJEA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C/Nc2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)OC 954194055 KGOWJVJUFBNYEV-OUXRTNMHSA-N 444.380 4.768 30 50 IJEA Cc1noc(C)c1C(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 16400438 YZTXHLODYYVVHL-UHFFFAOYSA-N 444.303 4.764 30 50 IJEA CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 4063561 WMGKQUGVXGSGQT-DEOSSOPVSA-N 439.552 4.938 30 50 IJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccccc2F)n1C 12205860 QUJJFMKEWWASEX-SFHVURJKSA-N 430.936 4.513 30 50 IJEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 252694909 RTKFWGFLHGHLEO-KBAYWNPVSA-N 444.579 4.582 30 50 IJEA biogenic COc1ccc(C(=O)N[C@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 822209 OECBMQLJKAZXEC-QGZVFWFLSA-N 444.771 4.655 30 50 IJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(F)c(F)c2)cc1 861218 JBLPVAFYIZBOTK-QHCPKHFHSA-N 439.458 4.685 30 50 IJEA C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C 2357758 LWZBGGWQPSHGJT-UHFFFAOYSA-N 448.329 4.967 30 50 IJEA C=CCN(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(C)(=O)=O 16400197 ZPZMJQIKFYBVRX-UHFFFAOYSA-N 432.851 4.563 30 50 IJEA COc1ccc(OC)c(-c2cc(/C(O)=N/Cc3ccc4c(c3)nc(C)n4C3CC3)no2)c1 328591566 MHYNFHKDRAELHP-UHFFFAOYSA-N 432.480 4.857 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 6143934 MBEDMSUPYBMYQX-QHCPKHFHSA-N 428.488 4.567 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 2776311 ZDJRHHNLDYNCDY-LJQANCHMSA-N 432.904 4.805 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 2978090 JOHNVDKDDXBDSE-SFHVURJKSA-N 426.885 4.702 30 50 IJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(OC)cc2)CC1 19894077 SKYOMCXRAMBUHI-UHFFFAOYSA-N 439.563 4.561 30 50 IJEA CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2332919339 LEYMLXJUSNJOTQ-NFNQSIQUSA-N 433.592 4.501 30 50 IJEA COc1cc([C@@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)ccc1O 2773673 DCOQESNAUVLWLQ-VWLOTQADSA-N 442.515 4.710 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccco1 2860887 POLMJTFIYHAIPV-UHFFFAOYSA-N 447.358 4.834 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 2861075 UKZITZJWADHEON-UHFFFAOYSA-N 429.343 4.624 30 50 IJEA CO/N=C/C(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 8733498 XZAKVKMEMHXBFB-NSKAYECMSA-N 447.335 4.550 30 50 IJEA O=C(O)/C=C\C(=O)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 64426695 ABOUDPJRQGWQNW-GGDLZHBGSA-N 442.298 4.513 30 50 IJEA Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 245226885 QNXFVWLOHOHKGD-MYBARJHKSA-N 443.934 4.792 30 50 IJEA COc1ccccc1NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576112 CHXQAWDNWJQHRX-VIFPVBQESA-N 435.189 4.669 30 50 IJEA biogenic C[C@@H](c1ccccc1)n1c(SC[C@@H](O)c2ccc(C#N)cc2)nc2ccccc2c1=O 763232593 PPNLQMLEBRKTIT-GAJHUEQPSA-N 427.529 4.703 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 2926825 DCXZUZIXFBQATC-NBGIEHNGSA-N 449.522 4.767 30 50 IJEA COc1ccc(Br)cc1/C=N/N=C/c1cc(Br)ccc1OC 1596890 MVRYYCAVXIEBDR-LQGKIZFRSA-N 426.108 4.682 30 50 IJEA N#Cc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)c(F)c1 2849859 LLPRDXJNNKUFFW-UHFFFAOYSA-N 434.130 4.573 30 50 IJEA CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl 8424632 OBMOPEXYBWIAME-UHFFFAOYSA-N 434.993 4.578 30 50 IJEA CC(C)(CO)[C@@H](NCCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1cccs1 239761610 CJXAVEMKESPEMG-FQEVSTJZSA-N 431.627 4.628 30 50 IJEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 2784150 DVDAOFMTRRPBHI-IBGZPJMESA-N 438.351 4.930 30 50 IJEA CC[C@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 2873514 HJWVPCCDUUPUKG-WJNWYLSZSA-N 443.345 4.894 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2)cc1 16731792 RRWQSRSYKZTMPH-HSZRJFAPSA-N 435.520 4.645 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 19536579 SCYPLMJQWVAUAO-FQEVSTJZSA-N 430.342 4.903 30 50 IJEA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 1175464 JOMQWIATSOAWFP-OAQYLSRUSA-N 427.426 4.707 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9370796 GZWMKLPKQFMSAF-FQEVSTJZSA-N 449.304 4.623 30 50 IJEA C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC=C)C2=O)cc1OCC 15016558 LRDPPTHSXFMUMQ-PTNGSMBKSA-N 440.384 4.800 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)SC1=S 16804831 KMFJUPJDRHPXRF-KOAZRBSPSA-N 437.542 4.701 30 50 IJEA CCCc1cc(N2CCN(CCOc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 19809143 FMSPDGUVHSBUOQ-UHFFFAOYSA-N 439.563 4.513 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(-c4cccc(C(=O)O)c4)o2)CC(=O)O3)C1=O 217912092 MJHBTBNYXGOOFT-MRXNPFEDSA-N 430.412 4.955 30 50 IJEA biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 2784229 JXHJYWNFJCNSKN-JOCHJYFZSA-N 427.541 4.651 30 50 IJEA O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1cc(Cl)ccc1Cl 15767573 JTIABFRNDUQKSM-OAHLLOKOSA-N 427.357 4.620 30 50 IJEA COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 19798105 QGFRCKJQNIWGBD-HSZRJFAPSA-N 425.525 4.548 30 50 IJEA C#CCN(CC(C)C)C(=O)[C@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1OC 1875334953 MQXSQXPHCYIOPK-OZXSUGGESA-N 432.564 4.606 30 50 IJEA CCCNC(=O)c1c(/N=C/c2ccc(COc3cc(Cl)ccc3Cl)o2)cnn1C 2797933 SWFWYVDIXDNDBT-YSURURNPSA-N 435.311 4.789 30 50 IJEA Sc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 20617899 GOMLIUDEJIUTAL-KEBDBYFISA-N 445.298 4.644 30 50 IJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c2ccccc21 253409846 MNPJCNFGQWGYDN-BRTCBXNNSA-N 437.451 4.941 30 50 IJEA biogenic Cc1ccc(N=C(O)[C@@H](C)c2cncnc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 328595703 BJZXCDKNHLQBBO-AWEZNQCLSA-N 430.917 4.631 30 50 IJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 1179168 FATKNKIAXPXFOC-QHCPKHFHSA-N 448.494 4.797 30 50 IJEA C[C@H]1CCc2c(sc(NC(=O)CSc3nnc4sc5ccccc5n34)c2C#N)C1 1895132 APCJSFZCLBEXOG-NSHDSACASA-N 439.591 4.733 30 50 IJEA CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2Oc2ccc(NC(C)=O)cc2)cc1 632886 CUBQLGQMPNYUSQ-UHFFFAOYSA-N 426.432 4.931 30 50 IJEA CSc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 2757656 FAXQLLHDVQJTKP-XMMPIXPASA-N 449.572 4.999 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(Br)c1 2844222 KGMJHRKZRGUPPI-VLIAUNLRSA-N 442.309 4.577 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1C 8903071 ZABZPYWVUBJRCV-GOSISDBHSA-N 440.908 4.896 30 50 IJEA Cc1c(Cl)cccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 100532591 YWSMESITVKUUSL-DAFNUICNSA-N 433.855 4.776 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 8904438 UIKLPXHGXXUKJD-HSZRJFAPSA-N 444.462 4.564 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1Cl 100191075 GOGMZHBCKSYJFV-NSFRLNINSA-N 438.955 4.660 30 50 IJEA Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1 115922684 DMJHZVARRXJSEG-UHFFFAOYSA-N 447.342 4.811 30 50 IJEA investigational C=CCN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S 1160271 FNPOROPNLFCQDB-NDENLUEZSA-N 435.530 4.985 30 50 IJEA C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 13108676 KRZXKEUVDYZALT-XYGWBWBKSA-N 441.940 4.603 30 50 IJEA C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC1=S 12343664 NRVIEPULZFXJQS-WOJGMQOQSA-N 430.482 4.700 30 50 IJEA COC(=O)c1sc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C#N)c1C 1054791 UGQYQPRQRMSPMC-UHFFFAOYSA-N 433.848 4.723 30 50 IJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 2055461 RFTNUHPQKQAVIW-FQEVSTJZSA-N 448.357 4.769 30 50 IJEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1c(F)cccc1Cl 170615404 SEDUWTHKTPGRTO-HTAPYJJXSA-N 432.875 4.816 30 50 IJEA CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 707953 QCWNEXDDHRHROP-HTAPYJJXSA-N 441.593 4.735 30 50 IJEA biogenic O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O 1167105 HBGJSVFNTRRUTA-IVZQSRNASA-N 438.439 4.883 30 50 IJEA Cc1ccc(S(=O)(=O)CC(=O)N=C2C=CC(=C3Nc4ccc(C)cc4S3)C=C2)cc1 334158958 KRBXKSCTEJGHQN-UHFFFAOYSA-N 436.558 4.600 30 50 IJEA COc1ccc([C@H](CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1OC 1775975887 LYTYAJUOPTYMFB-BESKYLIDSA-N 436.487 4.588 30 50 IJEA CCOC(=O)c1nc(-c2ccccc2)oc1N/N=C/c1cc([N+](=O)[O-])c(F)cc1Cl 1775977626 ZZKUROIHUKJHSZ-LSHDLFTRSA-N 432.795 4.665 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 651873 MAOINNGKGLUBGX-BXKMTCNYSA-N 435.495 4.759 30 50 IJEA C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OC 2815644 BQYDFPOOMRSWQY-PDGQHHTCSA-N 429.881 4.610 30 50 IJEA COc1ccc(NC(=O)[C@H]2CCCCN2/N=C/c2c(Cl)cccc2Cl)cc1OC 8781077 ZNOJCFNKGHOFNQ-QJTDOHDFSA-N 436.339 4.838 30 50 IJEA CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 9679108 QVCBBPSWDMDKIL-BVZFJXPGSA-N 447.531 4.629 30 50 IJEA FC(F)(F)C(F)(F)CO[C@@](F)(Br)[C@](F)(Br)C(F)(F)F 95676729 XLBTXLUOMWOOEO-QWWZWVQMSA-N 439.869 4.842 30 50 IJEA in-vitro O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 252428481 HNTJFVNJZYXPAF-YTLVIUAYSA-N 427.287 4.640 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 781636 DVOXKVZRXWDEIQ-WAIKUNEKSA-N 437.923 4.883 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1Br 1147912 WNDZOMQYGBRYFH-UHFFFAOYSA-N 443.370 4.933 30 50 IJEA CC(=O)N(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1 12379328 ZROKBTZATRYGGH-UHFFFAOYSA-N 429.303 4.733 30 50 IJEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccccc1F 13617265 BJLLZWPJIUJHLI-YAOQVBECSA-N 443.430 4.706 30 50 IJEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 19760777 BWRAWXJUGZENEW-UQBPGWFLSA-N 447.531 4.714 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl 19760938 ANRVKJNHUVIXFI-HJPURHCSSA-N 437.923 4.883 30 50 IJEA N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1 703881 JGTKOGPGZTZRHR-UHFFFAOYSA-N 431.923 4.606 30 50 IJEA COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])c(O)cc2Cl)ccc1O 705287 MANIAMLXQYJHCF-FOKLQQMPSA-N 438.827 4.733 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 96024105 PCHDSCMEMKJBPF-KKSFZXQISA-N 443.590 4.751 30 50 IJEA Cc1cccc(C[C@@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)N(c3ccccc3)C2=O)c1 11565625 WWXIIFZNKZWTJH-AKFYTOGBSA-N 444.516 4.984 30 50 IJEA C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)CC1 12712848 TWRIRTDCPXTFHQ-HXUWFJFHSA-N 448.567 4.804 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(OC)cc3)cc2)SC1=S 15800324 TWFIRWOFMHDFLR-HKWRFOASSA-N 427.547 4.540 30 50 IJEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 861107 MSMBWUGMVVKTBF-HSZRJFAPSA-N 430.504 4.658 30 50 IJEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(OC)c1 2530349 KKRNITIEXBVSBK-FOKLQQMPSA-N 447.969 4.600 30 50 IJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 2775426 DCEFAZUNPCNEBW-GOSISDBHSA-N 438.351 4.787 30 50 IJEA Cc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1 950220 ZLMDJXLKEFHQGR-UHFFFAOYSA-N 445.544 4.995 30 50 IJEA C[C@H](NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31 252695042 UCGGMGKWGSQOAU-UNRNBHGHSA-N 427.629 4.564 30 50 IJEA biogenic C=CCSc1nnc(CSc2nc3ccccc3c(=O)n2CC=C)n1-c1ccccc1 2129169 QAVOFSDIDGZLHD-UHFFFAOYSA-N 447.589 4.734 30 50 IJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 19973790 NSABSGAHJPSGTN-LJQANCHMSA-N 432.973 4.712 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 252428674 UFGCTMJRHAWPPK-YDPNJOCHSA-N 448.522 4.806 30 50 IJEA COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N@+](C)(Cc1ccccc1)CC3)OCO2 247639623 GKJIFNWAKLZNLW-GIGWZHCTSA-O 445.539 4.615 30 50 IJEA biogenic C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 641523 GGLWXFSSAPFLQJ-UHFFFAOYSA-N 445.997 4.907 30 50 IJEA C=CCN1C(=O)/C(=C\c2cccc(OCCCOc3ccc(OC)cc3)c2)SC1=S 22257634 QYKVAYHPZPFYLI-LTGZKZEYSA-N 441.574 4.930 30 50 IJEA CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)O 101195547 DJYNLMBZWBLUKQ-UHFFFAOYSA-O 449.722 4.938 30 50 IJEA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(C#N)c1 1309823064 UXWGYARMNVOCOK-OAQYLSRUSA-N 441.350 4.731 30 50 IJEA CC[C@H](OC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 328592467 SBOBQFWAJXRXNE-XZOQPEGZSA-N 446.503 4.702 30 50 IJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 6489667 MAYCCHIMZJSKTQ-YBEGLDIGSA-N 430.869 4.792 30 50 IJEA N#CCCn1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(-c2ccc(Br)cc2)n1 7017988 RNDKRJZKSOHLPE-UYRXBGFRSA-N 447.292 4.571 30 50 IJEA Cc1cccc(NC(=O)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1C 950218 HKZIVOSAERHEAZ-UHFFFAOYSA-N 445.544 4.995 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 1202107 VXEJASWATSMMIH-XMMPIXPASA-N 427.500 4.825 30 50 IJEA COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(C)cc1 4231434 WZCAEDQVOKKKOX-MFKUBSTISA-N 433.533 4.852 30 50 IJEA C=CCCC(=O)N1CCOc2c(cc(-c3cc(C)c4cccc(OC)c4n3)cc2OC)C1 12151806 SHQUGLNPRMGIQR-UHFFFAOYSA-N 432.520 4.915 30 50 IJEA CCOC(=O)c1sc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C 16394044 PFZLMIHPPWKGEW-UHFFFAOYSA-N 425.422 4.525 30 50 IJEA COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1 9379655 YTUNULNMKYQQMF-WUXMJOGZSA-N 436.435 4.967 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1 9512406 BWIZJLDPDGHFAT-HSZRJFAPSA-N 429.472 4.931 30 50 IJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc1OC 16426788 AEBFZVHZUCZKIT-DOTOQJQBSA-N 425.912 4.752 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16732115 JEUNZZAPZHRXHX-QHCPKHFHSA-N 446.478 4.706 30 50 IJEA Cc1cc(=O)[nH]c(N/C(=N/C(=O)c2ccccc2)Nc2ccc(Oc3ccccc3)cc2)n1 13856464 DWEABJKCZAJYDB-UHFFFAOYSA-N 439.475 4.591 30 50 IJEA C=CCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 100504372 DZZYSSYBJGJWIC-UHFFFAOYSA-N 437.908 4.922 30 50 IJEA CC(C)(C)Nc1ccc(-c2noc(Cc3ccc(Oc4ccnc(C#N)c4)cc3)n2)nc1 1875260448 IOAUJVQXMRQLJC-UHFFFAOYSA-N 426.480 4.992 30 50 IJEA CO/N=C(\C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 6569125 PKPGSMOHYWOGJR-SLMZUGIISA-N 443.528 4.982 30 50 IJEA in-vitro C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 1121890 KJTGVRYWNCLZDS-UHFFFAOYSA-N 440.594 4.516 30 50 IJEA CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)N=C2O)c1 8385027 OXSFOEYCEWTMOK-WLXKGNRNSA-N 426.542 4.768 30 50 IJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 19799053 VTQSQRQWLRBVKC-LJQANCHMSA-N 444.354 4.512 30 50 IJEA COc1ccc(OC)c([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 100292243 ABCZVYUZMQXSFK-NRFANRHFSA-N 428.525 4.563 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3OC)cc2)SC1=S 22257701 HMJANNURDYBAFE-LTGZKZEYSA-N 441.574 4.930 30 50 IJEA CCOc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)cc2)cc1 1101468 FZKUROQPEBOIFY-NRFANRHFSA-N 426.607 4.652 30 50 IJEA COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19535476 RSVXXSFYCPLCLZ-JOCHJYFZSA-N 437.536 4.563 30 50 IJEA COc1cccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)c1 8442604 AQGDXJABEAJFEN-NRFANRHFSA-N 431.517 4.860 30 50 IJEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 16266858 YKLSTHRBRPEELH-QFIPXVFZSA-N 437.540 4.520 30 50 IJEA CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CCCC1=O)N2 16345755 VVFIYCJBMIZNSO-HNNXBMFYSA-N 446.370 4.599 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc(C)c(C)c2c1=O 1115761 IDVHCVSFDJIYJK-UHFFFAOYSA-N 433.986 4.953 30 50 IJEA CC(C)(C)c1cc(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O 6075294 JLKUDVXQFINKGD-DJKKODMXSA-N 437.250 4.715 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9272261 JPXHDCYHPVTMCZ-DEOSSOPVSA-N 443.499 4.791 30 50 IJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc1OC 16426791 AEBFZVHZUCZKIT-NVXWUHKLSA-N 425.912 4.752 30 50 IJEA CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)(F)F)cc(C)c1C#N 20607349 RHQZSDFPRCLYEI-UHFFFAOYSA-N 442.488 4.780 30 50 IJEA CCC[C@@H]1C/C(=C/c2ccc(C(=O)NC)cc2)C(=O)/C(=C/c2ccc(C(=O)NC)cc2)C1 252444450 DNJSFKUMKGBGCD-GRVVAKNYSA-N 430.548 4.652 30 50 IJEA CCc1c(C(=O)OC[C@H](C#N)Cc2cccs2)cnn1-c1ccc(Br)cc1 2325824999 YXUWQLIXMDYEQN-AWEZNQCLSA-N 444.354 4.798 30 50 IJEA CCC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 9435103 MFCVBKLQWCIXSY-JOCHJYFZSA-N 427.500 4.940 30 50 IJEA Oc1c(Br)cc(/C=N/Nc2nc3ccccc3s2)c(O)c1Br 12360446 FJOXPIUAYXYVCO-UBKPWBPPSA-N 443.120 4.679 30 50 IJEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 13809964 DBPSOLXCJHKVCD-ILWGZMRPSA-N 437.638 4.710 30 50 IJEA C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118912474 ALTRINCJVPIQNK-NHIXJPGBSA-N 428.613 4.605 30 50 IJEA biogenic,in-vitro Cc1ccc(-c2nc(-c3nc(C#N)c(N4CCCCC4)o3)c(-n3nc(C)cc3C)o2)cc1 1775975190 FUCJVQKDRLJTNI-UHFFFAOYSA-N 428.496 4.970 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9007969 NGDSQMQFVJFQCD-HSZRJFAPSA-N 428.488 4.567 30 50 IJEA O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)c(Cl)c1 15768379 XORZSQGLUBHUOE-HNNXBMFYSA-N 427.357 4.620 30 50 IJEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1cccc(F)c1 16944702 FNJIMCGDEZLMLF-MDRMPYQZSA-N 443.430 4.706 30 50 IJEA C=C(Cl)CSc1nnc(CCNC(=O)/C=C/c2cccs2)n1-c1ccc(F)cc1 15002809 GXIZVIWYQWVZAW-CMDGGOBGSA-N 448.976 4.685 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(OC)cc1 1113305 VWBLVUNDJMPXNK-UHFFFAOYSA-N 444.944 4.533 30 50 IJEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)cc(OC)c1OC 1478643 OZPKWFCWZVHJIF-YDZHTSKRSA-N 426.542 4.813 30 50 IJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2055378 BRBKMOQVYCGFDN-HXUWFJFHSA-N 433.932 4.756 30 50 IJEA biogenic,in-vitro CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC 9088729 WLURTHIEUUFDJZ-FQEVSTJZSA-N 429.900 4.736 30 50 IJEA CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C 9827059 JLTNQUURFAMJIZ-UHFFFAOYSA-N 441.582 4.799 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 1201714 MUPICDCWFBMSGF-DJJJIMSYSA-N 436.335 4.684 30 50 IJEA C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(OCC)c1O 1130594 ITDDQRQPOTYRBB-WOJGMQOQSA-N 441.530 4.623 30 50 IJEA CCOC(=O)COc1c(Cl)cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc1OC 32465095 AIIWIRFRDGAOHG-VROXFSQNSA-N 430.810 4.755 30 50 IJEA CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 100552830 ZKBAZPZQAAALNH-CPJSRVTESA-N 431.532 4.953 30 50 IJEA CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 9861159 WAUYPZFRIAQYGQ-RUZDIDTESA-N 444.579 4.843 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16732130 PCBGMBJDEQESMG-HSZRJFAPSA-N 446.478 4.706 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100751409 YOQCVGZDLWRBQR-FQEVSTJZSA-N 444.520 4.520 30 50 IJEA Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c2ccccc21 253409356 LRUYTPRURBPTSD-BRTCBXNNSA-N 437.451 4.941 30 50 IJEA biogenic CCN(Cc1ccccc1)C(=O)[C@@H](C)OC(=O)c1cccc(Nc2ccc(C#N)cc2)c1 1875354959 VRQSBVSUDRSWLF-LJQANCHMSA-N 427.504 4.896 30 50 IJEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCCC4=O)n2)cc1OC 2325715882 YYVSSVQTZBNVMM-GOSISDBHSA-N 432.501 4.836 30 50 IJEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@H](CNC(=O)[C@H](C)CC=C)C(C)(C)C 1875293947 ITOIRIVRYYXIDT-DNVCBOLYSA-N 440.506 4.743 30 50 IJEA CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc1OC 16426794 AEBFZVHZUCZKIT-RDJZCZTQSA-N 425.912 4.752 30 50 IJEA C=CCOc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 12351554 JBZULFVSTYZJLP-VWLOTQADSA-N 443.499 4.786 30 50 IJEA in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(Br)c1 12385057 KFPOOBLYEBYBKQ-OPURJYLOSA-N 441.325 4.680 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(OC)c3)cc2)SC1=S 22257327 VBHCOVNBRSZZMU-RCCKNPSSSA-N 441.574 4.930 30 50 IJEA N#Cc1ccc(NC2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)nc1 170598382 IUUBGXYYXRLPCV-UHFFFAOYSA-N 433.339 4.522 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 8860038 UIKLPXHGXXUKJD-QHCPKHFHSA-N 444.462 4.564 30 50 IJEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 1589557 DLZDQXUKKVGHMT-QFIPXVFZSA-N 438.476 4.609 30 50 IJEA CCS[C@H](C)C[C@@H]1CC(=O)/C(=C\Nc2ccc(Cl)c(Cl)c2)C(=O)[C@@H]1C(=O)OC 104423966 UXXDMMKKPZYWAB-DBYBIUAXSA-N 444.380 4.768 30 50 IJEA COc1cc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 263585515 JOGLPTTWXBWTKD-FNMPFJKNSA-N 438.476 4.767 30 50 IJEA biogenic COc1cc(-c2nc3ccccn3c2/N=C/c2c[nH]nc2-c2ccc(F)cc2)ccc1O 2601093 JPRIDPQRMCFKMR-LGJNPRDNSA-N 427.439 4.995 30 50 IJEA Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C 9041744 AHQGBDMJZUJCCC-MRXNPFEDSA-N 441.490 4.513 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9184894 VFHSFSHCDXNRSS-XMMPIXPASA-N 442.515 4.956 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19761405 WGYBLWANKDMAFX-BCHFMIIMSA-N 428.532 4.929 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 19774730 AFBUHMKKTFNWOL-OAQYLSRUSA-N 429.900 4.522 30 50 IJEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 8738019 TVVXNFVELUDSKM-OAQYLSRUSA-N 436.439 4.692 30 50 IJEA COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N 16037278 XKHXPBRDONDDNX-NXCFDTQHSA-N 431.495 4.979 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 252428539 KAVJCDIIBKZEAM-YLSDWMJPSA-N 427.287 4.640 30 50 IJEA COC[C@]1(CNC(=O)Nc2ccc([C@H](C#N)c3ccccc3)cc2)OCCc2ccccc21 809872796 OBXXBAXOYSFDAV-SQHAQQRYSA-N 441.531 4.578 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 1188676 SKELPJVFKOGYGI-QHCPKHFHSA-N 447.531 4.883 30 50 IJEA biogenic CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 15799505 LTPMYGYEYNWSBI-QFIPXVFZSA-N 446.507 4.541 30 50 IJEA COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1 3253330 RPXKKTLDVNCYKI-PCLIKHOPSA-N 433.581 4.679 30 50 IJEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19315098 KRPIXTIYOPISTG-HSZRJFAPSA-N 439.552 4.794 30 50 IJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(N2)c2ccccc2C1=O 1167107 HBGJSVFNTRRUTA-OYHNWAKOSA-N 438.439 4.883 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccs1 2263476 DOZRVFUFLHXWDM-UHFFFAOYSA-N 435.372 4.686 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccs1 3619498 LOBROXZGAJTWPV-UHFFFAOYSA-N 435.372 4.686 30 50 IJEA CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 6351836 HPLNXJCWOLHCMS-HSZRJFAPSA-N 446.503 4.940 30 50 IJEA COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCC(=O)O 9602046 WISKFHVJUHHXPX-RUZDIDTESA-N 448.519 4.703 30 50 IJEA COc1ccccc1[C@H]1CN(Cc2ccc(C#CC(C)(C)O)cc2)Cc2ccccc2O1 15071565 BRFIMSWKBOKIFS-HHHXNRCGSA-N 427.544 4.954 30 50 IJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 20135173 NBNPFIDEIRQQRQ-FQEVSTJZSA-N 430.932 4.552 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O 2960424 IWPILMJADHKDSL-XDHOZWIPSA-N 427.909 4.906 30 50 IJEA CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@H]3CC[C@@H](C3)C2=O)c(Cl)c1 100897940 VIXCLRUCUMWJFF-KBPBESRZSA-N 446.977 4.972 30 50 IJEA in-vitro C[P@](=O)(O)O[C@@H](c1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 245380734 JDVXCRPTWFZAGI-UFBFGSQYSA-N 432.175 4.754 30 50 IJEA COc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 2597699 KKMXWGRBMUGGLZ-PCLIKHOPSA-N 427.533 4.868 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 9122155 PSENJWHLVKUKJA-IBGZPJMESA-N 436.464 4.630 30 50 IJEA N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2 247654071 OLWRVVHPJFLNPW-LSNLESRRSA-N 438.575 4.843 30 50 IJEA in-vitro COc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1 253414108 WMOXJCAFJCPDJA-VVIXHQMUSA-N 443.499 4.591 30 50 IJEA biogenic C=C(C)Cn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCCC3 909643 XLRGSZKRLZJYAR-UHFFFAOYSA-N 443.569 4.783 30 50 IJEA CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9185712 ZDEPUGOYKDNXOD-QFIPXVFZSA-N 448.475 4.563 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 9271665 IXMQMYPHQOEQDB-HSZRJFAPSA-N 444.462 4.564 30 50 IJEA COc1cccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)Nc3ccccc3)C2=O)c1 100056262 AQGDXJABEAJFEN-OAQYLSRUSA-N 431.517 4.860 30 50 IJEA CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 1201837 ZKBAZPZQAAALNH-NLFFAJNJSA-N 431.532 4.953 30 50 IJEA COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1814415 YNXPAVVCWZHXFW-QFIPXVFZSA-N 439.562 4.720 30 50 IJEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19788471 MSMBWUGMVVKTBF-QHCPKHFHSA-N 430.504 4.658 30 50 IJEA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1 55072893 ZSTHWZOORCUSNL-FQEVSTJZSA-N 425.594 4.753 30 50 IJEA CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccccc1 252627143 RNMFSXGIINYFAT-OUUDUQSLSA-N 433.533 4.823 30 50 IJEA Cc1c(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3COc3ccccc3C#N)cs2)cnn1C 1875331678 SVLAFQCULYVDQI-GHTZIAJQSA-N 434.565 4.696 30 50 IJEA CCS(=O)(=O)CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N 1143676 ONUNCRDPSYKFIY-UHFFFAOYSA-N 438.574 4.823 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O 1150291 YMRWHIHSZNIISF-WOJGMQOQSA-N 429.339 4.835 30 50 IJEA CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 2751014 PQFLATZTAZEPFL-MRXNPFEDSA-N 448.577 4.827 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 8780047 IIKLQMQUOQGFKK-HSZRJFAPSA-N 441.568 4.658 30 50 IJEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2ccc(Br)cc2)C1=O 16115215 BWFXEWBNIBFEFN-PTNGSMBKSA-N 426.266 4.749 30 50 IJEA COc1ccc(OCc2ccc(-c3nc(C#N)c(NCCOc4ccccc4)o3)o2)cc1 2050024959 KLYQZROOLHQNDV-UHFFFAOYSA-N 431.448 4.885 30 50 IJEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 8462555 BLLNIVYFJCCSLL-NRFANRHFSA-N 436.895 4.778 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 2792817 PLDDISPXAIJEIL-QRQCRPRQSA-N 443.590 4.751 30 50 IJEA C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 17136206 SCALCBOBSUZSLB-XYGWBWBKSA-N 441.940 4.603 30 50 IJEA O=[N+]([O-])c1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1Cl 244700887 JVTAKUPDKMJHAC-UHFFFAOYSA-N 428.688 4.984 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1073320 CXSFVGBSEYONIX-BTYIYWSLSA-N 438.505 4.581 30 50 IJEA COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COCC(F)(F)C(F)F 13960060 ORYCRGSXTRJCRU-GORDUTHDSA-N 440.389 4.780 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16732118 JEUNZZAPZHRXHX-HSZRJFAPSA-N 446.478 4.706 30 50 IJEA COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1 263615645 DJRLOBFIIPIOOX-UHFFFAOYSA-N 441.455 4.932 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1 2868677 XSJRVMAOYJIPBB-XDHUDOTRSA-N 436.577 4.739 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC 707938 VZDBMFDIVHQSSH-HJPURHCSSA-N 437.923 4.883 30 50 IJEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 2861026 WPDMLBYXBTTWPT-UHFFFAOYSA-N 428.355 4.792 30 50 IJEA C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1cccs1 11565531 YHTKJZUFLYARBK-DHXXWJELSA-N 434.384 4.573 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1 16399791 OBTMPLBPPALFSK-FYSMJZIKSA-N 442.544 4.538 30 50 IJEA CN1C(=O)/C(=C/c2ccc(I)o2)S/C1=N/c1ccc(Cl)cc1 100989325 MFBSVHUXXWNKLP-GHTKFGPXSA-N 444.681 4.771 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1 16730561 VCCHJBNQDUKLAO-HSZRJFAPSA-N 444.462 4.564 30 50 IJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1 20255433 VAMURWKGDLJNOA-NRFANRHFSA-N 426.944 4.650 30 50 IJEA Cc1cc(Br)cc2cc(C(=O)NCCSCc3ccccc3C#N)[nH]c12 1875311424 YLYCSRYIAKRLRK-UHFFFAOYSA-N 428.355 4.774 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 781638 DVOXKVZRXWDEIQ-QMHKHESXSA-N 437.923 4.883 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 6460112 BOXYWNMSNSGTBA-HXUWFJFHSA-N 445.874 4.702 30 50 IJEA CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 15723407 QXADBFYEMZCEIT-RQZCQDPDSA-N 429.295 4.566 30 50 IJEA CN(Cc1ccccc1)C1(CNCc2ccc(C#CC(C)(C)O)s2)Cc2ccccc2C1 20538283 PLWNLZXSXQYIJP-UHFFFAOYSA-N 444.644 4.630 30 50 IJEA COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 35376173 ILAPVBQIJTXOPZ-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 6352153 VYUVBRYCSCVGMJ-HSZRJFAPSA-N 446.478 4.788 30 50 IJEA CCN1CCSC1=CC=Nc1ccc(N=CC=C2SCCN2CC)c(C(=O)O)c1 1857524705 SJASLJVJLSYCIO-UHFFFAOYSA-N 430.599 4.610 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 20206813 PTXVBTPRRDCKBR-JOCHJYFZSA-N 442.644 4.786 30 50 IJEA CCCCCCCCCCCCCCOCCOCCOCCOCCOCCO 101772322 KXGOCXPKKMVOSB-UHFFFAOYSA-N 434.658 4.763 30 50 IJEA CCS[C@H](C)C[C@H]1CC(=O)/C(=C\Nc2ccc(Cl)cc2Cl)C(=O)[C@@H]1C(=O)OC 22342239 KGOWJVJUFBNYEV-MAQSLAQCSA-N 444.380 4.768 30 50 IJEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 1202349 URQSZZFTNKTGRR-NRFANRHFSA-N 433.895 4.584 30 50 IJEA N#C[C@@H](C(=O)CCC(=O)[C@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 1613796 VGMMDEDWZHXPPI-KBPBESRZSA-N 430.514 4.739 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 100575933 XWHJADRWMYSNDZ-CJAUYULYSA-N 447.531 4.547 30 50 IJEA C#CCN(C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C1CCCCC1 12442581 GIYKTTAZZSYATM-UHFFFAOYSA-N 431.580 4.533 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OCC)c2)SC1=S 16247448 QHZRZLHETNTARK-UYRXBGFRSA-N 443.521 4.831 30 50 IJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 688508 YNLMPMSMKDAMNB-DEOSSOPVSA-N 444.579 4.699 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccco1 1118844 SZVOKPVZESUCHC-REWPJTCUSA-N 445.471 4.829 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2F)o1 2770039 KOJFDJMODDMYPI-HSZRJFAPSA-N 443.446 4.668 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)cc1 2806884 DYPRSOJQROVDMO-AWEZNQCLSA-N 440.834 4.716 30 50 IJEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1 9018958 BFGMJKUZLGYIIP-ACAPYZNFSA-N 441.862 4.532 30 50 IJEA CC/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1CC 15745762 VMBAKLRSLDQHBD-MDIFQPDJSA-N 432.549 4.592 30 50 IJEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)c1 13519299 QLZGJNRVMXTCRK-KSSFIOAISA-N 445.437 4.727 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731454 QXOGLXKXEUCFKR-HSZRJFAPSA-N 438.543 4.617 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC 9110989 LYWUPJKKRCVLEM-QHCPKHFHSA-N 429.472 4.795 30 50 IJEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(C)cc2)n1C 12572615 GYCDPPGVHQWUFY-IBGZPJMESA-N 426.973 4.682 30 50 IJEA CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=N\Nc1ccc(Br)cc1 13303920 JILAUKOCHCJTNO-HAHDFKILSA-N 425.208 4.659 30 50 IJEA COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3cccnc3)C1=O)OCO2 252327511 KMXSDOCGGMZWAS-STWAUAMUSA-N 445.500 4.623 30 50 IJEA O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1 253401085 FIYBMFOOTSNOBW-XXZGICNZSA-N 438.357 4.867 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1C 8837720 ZABZPYWVUBJRCV-SFHVURJKSA-N 440.908 4.896 30 50 IJEA Cc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 950215 CNXXNKKBEQJQFN-UHFFFAOYSA-N 431.517 4.687 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC 9329923 KZGDZGQFIOHXMK-HSZRJFAPSA-N 429.472 4.795 30 50 IJEA N#CC1(c2ccccn2)CCN(C(=O)c2cc(-c3ccccc3)nc3onc(C4CC4)c23)CC1 2325699919 IMISUSPPWIYSHM-UHFFFAOYSA-N 449.514 4.860 30 50 IJEA C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(OC)cc3)c2)SC1=S 22229240 YXVQYIMVWCJUPQ-HKWRFOASSA-N 427.547 4.540 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 2775333 MWUHPVUASZZKHS-NLFFAJNJSA-N 449.522 4.767 30 50 IJEA CCN1CCS/C1=C\C=Nc1ccc(N=C/C=C2\SCCN2CC)c(C(=O)O)c1 334157904 SJASLJVJLSYCIO-KVOYKPIYSA-N 430.599 4.610 30 50 IJEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)C1=O 980221 DHKHOURAYVPYLK-RQZCQDPDSA-N 433.302 4.665 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC 1201551 RCTHLRDVYRJYCO-CJAUYULYSA-N 447.531 4.629 30 50 IJEA Cc1ccc(C(=O)N2CCC[C@H](C(O)=Nc3cnc4c(Br)cccn34)C2)cc1 328591741 DEBSGRBRPFFUCX-INIZCTEOSA-N 441.329 4.546 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1201431 SJEPEVSLIHOPME-MBSDFSHPSA-N 432.476 4.520 30 50 IJEA CC(C)C[C@]12OC(=O)c3ccccc3N1C(c1ccc(O)cc1)=C(c1ccc(O)cc1)C2=O 210513197 AUCVFNBQPWKHPK-HHHXNRCGSA-N 441.483 4.968 30 50 IJEA O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)N1CCOCC1 705326 DEFPEUOTNNCCHS-WSDLNYQXSA-N 431.970 4.651 30 50 IJEA COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 19535963 LRTDHPDQLDCIJW-OAQYLSRUSA-N 445.943 4.898 30 50 IJEA N#Cc1ccc(Oc2nc(Nc3ccccc3F)nc(N3CCc4ccccc4C3)n2)cc1 1080863 UONITSIXQVTVQW-UHFFFAOYSA-N 438.466 4.981 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)[C@@H]1C[C@@H]31 239025494 BRYDCVOPMVJTDJ-YESCVERRSA-N 427.287 4.640 30 50 IJEA CCc1nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c2c1CCCC2 622673 HKSSNFZEPQVTHM-UHFFFAOYSA-N 430.371 4.888 30 50 IJEA COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)CCC(=O)O 9602045 WISKFHVJUHHXPX-VWLOTQADSA-N 448.519 4.703 30 50 IJEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-n3ccnc3)cc2)cc1 19220023 GPXVJHGZQLUBDG-UHFFFAOYSA-N 436.515 4.512 30 50 IJEA C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O 2989851 KQWNVZICPYUMHA-HYARGMPZSA-N 444.468 4.997 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 6444686 NVQOBTFQRFFQNW-FQEVSTJZSA-N 449.532 4.761 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(Cl)cc1 9272764 GNEQMNMQESTYAC-WIJYMUHASA-N 438.955 4.660 30 50 IJEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)c1 13519273 BNNFBBSSIGLSBF-CXAGYDPISA-N 445.437 4.727 30 50 IJEA N#Cc1ccc(OCc2cccc(C(=O)NCCc3ccc(C(F)(F)F)cn3)c2)cc1 1350488193 JMCUSZNQDFFPDY-UHFFFAOYSA-N 425.410 4.524 30 50 IJEA COc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1OC 1473666 PNJAOMLVMODPBJ-YDZHTSKRSA-N 426.542 4.813 30 50 IJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 3013326 UMNZGPZFQQIKEF-HSZRJFAPSA-N 446.503 4.942 30 50 IJEA COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3Cl)n2)cc1 8692080 WTEMLUQQHOISPE-DHRITJCHSA-N 449.902 4.928 30 50 IJEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9360436 CDKMVEZWOUGYSD-IBGZPJMESA-N 434.319 4.917 30 50 IJEA CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CCCC1=O)N2 16345752 VVFIYCJBMIZNSO-OAHLLOKOSA-N 446.370 4.599 30 50 IJEA N#Cc1cccnc1NCc1cccc(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)c1 2325728775 VPTDFLHDGPNLMI-UHFFFAOYSA-N 445.486 4.756 30 50 IJEA O=C(Nc1c(F)c(F)cc(F)c1F)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778872 RIVTXPGYBXCUEQ-UHFFFAOYSA-N 444.266 4.817 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(F)cc2)cc1 8740768 PKXQGYHYGNTSQR-LJQANCHMSA-N 438.480 4.852 30 50 IJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC 9088728 WLURTHIEUUFDJZ-HXUWFJFHSA-N 429.900 4.736 30 50 IJEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1csc2c1CC[C@H](C)C2 17097690 DOAYRIQPFQUCOQ-LBPRGKRZSA-N 431.612 4.505 30 50 IJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1 27533074 JPPAMRQNXCKDIR-GOSISDBHSA-N 444.354 4.512 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 101021146 OKRRFLIQSOUKRY-QYRXPAGLSA-N 441.314 4.713 30 50 IJEA COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 19535966 LRTDHPDQLDCIJW-NRFANRHFSA-N 445.943 4.898 30 50 IJEA CC[C@H](OC(=O)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 328592466 SBOBQFWAJXRXNE-GOTSBHOMSA-N 446.503 4.702 30 50 IJEA COc1ccccc1/C=C/C(O)=N/C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1 2592227 KVPQGJQVHNHOAL-KXKTWFEWSA-N 449.514 4.993 30 50 IJEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cc(C(F)(F)F)ccc3Cl)S2)cc1 9018957 BFGMJKUZLGYIIP-CRUCUMJDSA-N 441.862 4.532 30 50 IJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 20562207 IGTNRHRFMKVKST-CJAUYULYSA-N 434.536 4.659 30 50 IJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 20604792 YZZLGVDNQRSYAO-UHFFFAOYSA-N 429.370 4.927 30 50 IJEA COC[C@@]1(CNC(=O)Nc2ccc([C@H](C#N)c3ccccc3)cc2)OCCc2ccccc21 809872795 OBXXBAXOYSFDAV-SHQCIBLASA-N 441.531 4.578 30 50 IJEA COc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC 1156027 HTHOYZSKPHBSCV-HSZRJFAPSA-N 439.552 4.938 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 19731769 IZADALXAYWOWCY-FQEVSTJZSA-N 430.342 4.903 30 50 IJEA O=C(O)[C@H](Cc1cscc1C(F)(F)F)NCc1c(F)cccc1OCC(F)(F)F 2325877411 QNBLMRFJHKRCNL-ZDUSSCGKSA-N 445.356 4.633 30 50 IJEA CCN(CC)c1ccc(/C=N/Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 13476715 INTLNWNESWUDNT-BUVRLJJBSA-N 449.515 4.738 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1C(F)(F)F 1130260 ALDXIBUPABVCPB-ZUOKHONESA-N 431.410 4.833 30 50 IJEA N#Cc1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)sc2c1CCCCC2 2778402 KTIUCRCLCGQZOJ-UHFFFAOYSA-N 427.480 4.999 30 50 IJEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 9013159 FVYLAXXGTBMXHZ-OAQYLSRUSA-N 448.406 4.525 30 50 IJEA Cc1ccc(C(=O)N2[C@@H](C)CN(C(=O)C(C)(C)C)C[C@@H]2C)cc1N=C(O)c1ccccc1 328592972 LXAFOXZRWKBOAE-OALUTQOASA-N 435.568 4.739 30 50 IJEA C#Cc1cccc(NC(=O)CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)c1 916702802 RICPKPVNTANZOB-UHFFFAOYSA-N 439.490 4.643 30 50 IJEA ClC(Cl)(Cl)C(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1 3122832 INXAGJIAAKLIMV-ROUUACIJSA-N 429.727 4.744 30 50 IJEA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4ccc(C#CCO)s4)C3)c2)c1 15076350 UAUKZZTZNZNNSW-QHCPKHFHSA-N 444.600 4.918 30 50 IJEA O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)cc1Cl 15746779 WAXSHJIOHUESDY-OAHLLOKOSA-N 427.357 4.620 30 50 IJEA CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(N(CC)CC)cc3)C(=O)N2C)cc1 100212861 DQFUPQPXXUZOTL-RAFWRMIMSA-N 437.565 4.943 30 50 IJEA C=CCn1ncc2ccc(NC(=O)c3ccc(Br)nc3C(F)(F)F)cc21 1875379119 MWFXZVZNZFLGHW-UHFFFAOYSA-N 425.208 4.651 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 651877 MAOINNGKGLUBGX-OSPHWJPCSA-N 435.495 4.759 30 50 IJEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)[C@@H]1C[C@@H]31 252428537 KAVJCDIIBKZEAM-PDDBQGLTSA-N 427.287 4.640 30 50 IJEA CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1 2791075 YFINETCJHQLQCL-IFRROFPPSA-N 443.819 4.553 30 50 IJEA CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 4065966 MVQSKHLFLDIIKX-XMMPIXPASA-N 433.504 4.502 30 50 IJEA COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 13319866 CMBYSDCNWGEYAA-QHCPKHFHSA-N 431.536 4.641 30 50 IJEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 16266872 DKCMKCXRHKBCOW-FQEVSTJZSA-N 427.426 4.707 30 50 IJEA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(C)cc1 12410979 BPNOZMNCOADUJD-DHRITJCHSA-N 434.565 4.994 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 1201708 MUPICDCWFBMSGF-YJYMSZOUSA-N 436.335 4.684 30 50 IJEA Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(C#Cc3cncnc3)cc2)c1C 11842182 QAXILEHRVYJPJI-SANMLTNESA-N 433.559 4.846 30 50 IJEA CC1(C)OB(c2cc3cc4sc(B5OC(C)(C)C(C)(C)O5)cc4cc3s2)OC1(C)C 205806706 NTSDQKBGUDHDGQ-UHFFFAOYSA-N 442.220 4.714 30 50 IJEA COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O 263586712 XCMQUERMTMMCBA-BRLDDBHUSA-N 429.428 4.507 30 50 IJEA biogenic O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 252428536 KAVJCDIIBKZEAM-NCZHLJRKSA-N 427.287 4.640 30 50 IJEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)ccc1OC(C)C 1131423 ATAYTQWUDDSQBQ-KRWDZBQOSA-N 441.553 4.841 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 2928196 YNGOQBWTGSOKOZ-CLOONOSVSA-N 445.515 4.730 30 50 IJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 6378658 QYAONVVOVFISFJ-PDGQHHTCSA-N 428.941 4.950 30 50 IJEA C=CCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1cccc(Br)c1 8845220 ABGMITMYORNSAS-NRFANRHFSA-N 438.325 4.893 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 19646093 LHOPGBMTJNPIDZ-CJAUYULYSA-N 447.531 4.629 30 50 IJEA CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8433420 OETJSYXGMMVLTI-KNQAVFIVSA-N 439.508 4.524 30 50 IJEA COc1cc(/C=C2/C[C@H](C)C/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O 253427143 LFKMHTCTEVZNSZ-QRTOXAHPSA-N 440.492 4.598 30 50 IJEA Cc1ccc(N=C(O)[C@H](C)c2cncnc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 328595704 BJZXCDKNHLQBBO-CQSZACIVSA-N 430.917 4.631 30 50 IJEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1ccc(Cl)cc1Cl 328603343 FSXQIZQSHCCGPN-LPHOPBHVSA-N 426.344 4.503 30 50 IJEA C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)c1c[nH]c2ccccc12 816363 RFRKEVINOBRXJT-UHFFFAOYSA-N 427.533 4.993 30 50 IJEA CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)N=C2O)c1 8385030 OXSFOEYCEWTMOK-UPMNJHNBSA-N 426.542 4.768 30 50 IJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11821545 NVDRGPPPXFAGKT-ZJSXRUAMSA-N 431.580 4.860 30 50 IJEA COc1ccccc1C(=O)Nc1c(C#N)c2nc3ccccc3nc2n1CCc1ccccc1 1875287758 YHSCJHVTLIWBNA-UHFFFAOYSA-N 447.498 4.960 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C 1167836 KJNYSNSGLDSTSW-HSZRJFAPSA-N 446.478 4.706 30 50 IJEA Cc1ccc(NC2=C(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(=O)CC(C)(C)C2)cc1 12461657 NEZCQQBOIRMEMC-UHFFFAOYSA-N 444.531 4.696 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 15931827 QDHBMDCBTJTFFS-QHCPKHFHSA-N 441.911 4.961 30 50 IJEA COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](/N=C/c1ccccc1)CC2 17917655 IHVMRCPFTAYPNY-QDCCHXAWSA-N 431.488 4.552 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1121258 GHBGSLKJPAOSOD-HSZRJFAPSA-N 446.503 4.523 30 50 IJEA C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 1166970 RGPJLUAZAYFLGK-VCHYOVAHSA-N 447.318 4.880 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1OCC)Nc1ccccc1-2 2878351 TYBNEJOWWIRLMH-IBGZPJMESA-N 437.481 4.627 30 50 IJEA COc1ccc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19849099 HOBNTFNZPXCDJA-PCLIKHOPSA-N 438.369 4.763 30 50 IJEA C=C(C)COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC 998037 ZHNXUYGGENDFCI-YVLHZVERSA-N 428.282 4.757 30 50 IJEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 19536067 VFTYKWFECKNQNX-HXUWFJFHSA-N 431.916 4.508 30 50 IJEA biogenic,in-vitro N#CCSc1ccccc1NC(=O)CN1CCCCC[C@H]1C[C@@H](O)c1cccs1 229428342 PBBPPVVNHGVISJ-PKOBYXMFSA-N 429.611 4.671 30 50 IJEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2cccc(OCc3ccccc3)c2)cc1 16789658 GQYGEDGNNBBULC-PCLIKHOPSA-N 445.548 4.789 30 50 IJEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19639480 IECHKWUWZOYOMN-IBGZPJMESA-N 433.932 4.610 30 50 IJEA CC1(C)OB(c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)OC1(C)C 169747101 ZLXSWNVYGSZXOP-UHFFFAOYSA-N 430.162 4.591 30 50 IJEA in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1201438 SJEPEVSLIHOPME-JPYJTQIMSA-N 432.476 4.520 30 50 IJEA C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1421917 HABGFRWADPXSCA-KRWDZBQOSA-N 426.851 4.662 30 50 IJEA ClC(Cl)(Cl)C(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1 3122835 INXAGJIAAKLIMV-QZTJIDSGSA-N 429.727 4.744 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 12385058 KFPOOBLYEBYBKQ-CCMJGWDWSA-N 441.325 4.680 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 13387790 SDRXCWPXEGGJHJ-HXUWFJFHSA-N 445.874 4.702 30 50 IJEA COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N@+](C)(Cc1ccccc1)CC3)OCO2 247639627 GKJIFNWAKLZNLW-OUTSHDOLSA-O 445.539 4.615 30 50 IJEA biogenic CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)NC2(C(F)(F)F)C(F)(F)F 1126182 QGZFCOIPBRNIRV-UHFFFAOYSA-N 434.380 4.761 30 50 IJEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 1202353 URQSZZFTNKTGRR-OAQYLSRUSA-N 433.895 4.584 30 50 IJEA C=CCc1c(C)nc(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)[nH]c1=O 2407754 NSOFOUNUGANXNZ-UHFFFAOYSA-N 441.940 4.983 30 50 IJEA Cc1sc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C#N)c1C 2782483 JLZYXYSEWKQQHE-UHFFFAOYSA-N 447.280 4.731 30 50 IJEA N#CC(F)(F)[C@](F)(Br)C(F)(F)[C@](F)(Br)C(F)(F)Cl 95682190 LEALPJJULCBRTE-QWWZWVQMSA-N 433.318 4.734 30 50 IJEA in-vitro CC(C)(C)n1ccc(NC(=O)C(O)=Nc2ccc(Oc3ccnc4ccccc34)cc2)n1 328596711 RRTAQXLFVOFVPA-UHFFFAOYSA-N 429.480 5.205 30 50 IJEA CC1=C(C)C(=O)c2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C1=O 632375 LPLVIXJGZXJADR-UHFFFAOYSA-N 426.424 4.840 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 15961579 KFIOYFNTVQOZBK-OAQYLSRUSA-N 443.503 4.566 30 50 IJEA C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@H]1OC(=O)C(=O)c1ccccc1)C2(C)C 43199343 NQKDIEBXYCTJLP-UCXAEWMPSA-N 434.532 4.997 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OCc4ccccn4)c2)CC(=O)O3)C1=O 217625829 IGZFBCHBHAQNTJ-HXUWFJFHSA-N 427.456 4.971 30 50 IJEA biogenic N#Cc1ccccc1Oc1ccc(C(=O)Nc2ccccc2CN2CCNC2=O)cc1Cl 1446929653 UELMLQPUPKPIRT-UHFFFAOYSA-N 446.894 4.781 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 678329 QHQJIUMACZIZQM-UHFFFAOYSA-N 426.563 4.506 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 2771728 ZRSZPQVCDJOBPT-BVZFJXPGSA-N 447.531 4.716 30 50 IJEA C=CCCC(=O)N(Cc1ccc(OC2Cc3ccccc3C2)c(OC)c1)C[C@H]1CCCO1 12281061 MRZSGUALBFNYOL-HSZRJFAPSA-N 435.564 4.715 30 50 IJEA COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N@@+](C)(Cc1ccccc1)CC3)OCO2 247639630 GKJIFNWAKLZNLW-PWUYWRBVSA-O 445.539 4.615 30 50 IJEA biogenic CCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O 8435164 SUEOAPXNCIPMDF-UHFFFAOYSA-N 437.588 4.579 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9043101 AWRFBEYZZLSQHG-XMMPIXPASA-N 443.547 4.984 30 50 IJEA N#Cc1ccc([C@H](OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)C(N)=O)cc1 734557321 YOICSXNYLHIDAQ-WDIVPYAPSA-N 449.466 4.570 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(OC)c1OC)Nc1ccccc1-2 2882498 PDTHIXOXWJBXFS-LJQANCHMSA-N 442.928 4.990 30 50 IJEA C#Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)c1 11772099 OPQRJBCRLZASSN-AREMUKBSSA-N 436.511 4.954 30 50 IJEA O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 17097355 UJTHIHCNSPWZIX-JSGCOSHPSA-N 431.275 4.906 30 50 IJEA Brc1ccc2[nH]cc(/C=N/n3c(-c4ccccn4)nnc3-c3ccccn3)c2c1 22016327 FAHSAMZBFNYSSP-LGJNPRDNSA-N 444.296 4.528 30 50 IJEA CCC1=C(Cl)C(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 118915447 LXZPFTQONPQBQD-TUZVJILZSA-N 448.962 4.802 30 50 IJEA in-vitro COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 1067960 UMWSIVKZGHPFES-UHFFFAOYSA-N 440.377 4.941 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 2792818 PLDDISPXAIJEIL-IVZQSRNASA-N 443.590 4.751 30 50 IJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccco4)n[nH]3)c2C#N)C1 6764896 LYBVEDYUDWEQDL-GFCCVEGCSA-N 441.582 4.880 30 50 IJEA COc1ccc(-n2c(N)c(C#N)sc2=NC(=Nc2ccccc2)c2ccc(C)cc2)cc1 238937434 VJBHNAZEAUXTGL-UHFFFAOYSA-N 439.544 4.989 30 50 IJEA CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCN(CC)CC)cc1 16731449 QXOGLXKXEUCFKR-QHCPKHFHSA-N 438.543 4.617 30 50 IJEA CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1cccc(OC)c1 1080009 RRQRAMVDZPPYQE-DYESRHJHSA-N 433.426 4.946 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 239125176 KAVJCDIIBKZEAM-UGKMDEAVSA-N 427.287 4.640 30 50 IJEA O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 2530360 HVPIWXSBNCITAH-YDZHTSKRSA-N 435.332 4.885 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1-2 2977650 QAKYPBQKBCUSJY-QGZVFWFLSA-N 427.873 4.881 30 50 IJEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cc(Cl)ccc3Cl)S2)cc1 12276185 ITWYSLSBXQTAHR-RIDKEVFESA-N 436.364 4.945 30 50 IJEA C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\c1nnc(CC)s1 16662253 MZQXJWJAHRDSOJ-FBAIOFKCSA-N 435.372 4.653 30 50 IJEA COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)ccc1OCc1ccccc1 2326927 DUDLOGRAQBFVAV-MFKUBSTISA-N 446.532 4.616 30 50 IJEA COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)NC2=O)cc1 6142139 PXJIUJKEPVTHJV-FINLKQIMSA-N 439.924 4.773 30 50 IJEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 9374040 FWWZLKHBFTYCMM-QGZVFWFLSA-N 432.701 4.867 30 50 IJEA C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21 1076826 SZMKVRVDUMFUAH-HSZRJFAPSA-N 442.353 4.676 30 50 IJEA CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)s1 1089414 PMPUKRPNGLKHBU-UHFFFAOYSA-N 449.483 4.784 30 50 IJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCn3cc(Br)cn3)c2C#N)C1 2791195 CIXCBMXPXLZNRZ-LBPRGKRZSA-N 435.391 4.759 30 50 IJEA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 18122279 SAVWQOLOEMTOGA-XMMPIXPASA-N 444.531 4.966 30 50 IJEA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3C#N)nc21 9782780 YATXLMDKCMBPEV-IBGZPJMESA-N 430.537 4.771 30 50 IJEA COc1ccccc1[C@@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CCC2 9861113 SSOWPXBSIVFRMT-JOCHJYFZSA-N 445.544 4.912 30 50 IJEA Cc1nc(NC(=S)NC(=O)c2ccccc2Cl)sc1C(=O)/C=C/c1ccco1 25573566 QVKDNMBWLCEQFO-CMDGGOBGSA-N 431.926 4.721 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 105246296 OKRRFLIQSOUKRY-DQCSXVQWSA-N 441.314 4.713 30 50 IJEA COc1ccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1Cl 2325715881 YEAUQIWLTLMYQF-CQSZACIVSA-N 428.897 4.979 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 1201915 VXZUKRAFFSJKCM-VBKZILBWSA-N 436.335 4.684 30 50 IJEA N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1cccnc1 6456836 DWSMZLIINHAVBU-UHFFFAOYSA-N 432.402 4.904 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 8892344 QXRLVKACWMBLBR-CLOONOSVSA-N 447.531 4.716 30 50 IJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 9461230 MVVSZIZVNSWRAC-IBGZPJMESA-N 444.325 4.836 30 50 IJEA C#CCCC1(CCC(=O)Nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)cs2)N=N1 2325894734 LBRRGDUOKAKIIB-UHFFFAOYSA-N 431.562 4.552 30 50 IJEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 2849347 NSYCRFULQXHPEF-UHFFFAOYSA-N 436.581 4.918 30 50 IJEA COc1ccc(CCNCCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC 13492624 UPKQNCPKPOLASS-AREMUKBSSA-N 440.584 4.751 30 50 IJEA biogenic,world CSc1nccn1-c1cccc(C(O)=Nc2ccccc2S[C@@H]2CCN(C)C2=O)c1 328593445 PKNNRAYHRNROKC-LJQANCHMSA-N 438.578 4.553 30 50 IJEA CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1cccc(OC)c1 1080011 RRQRAMVDZPPYQE-LAUBAEHRSA-N 433.426 4.946 30 50 IJEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 8413970 HLBNSQSVLWUDIC-DEOSSOPVSA-N 444.579 4.699 30 50 IJEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2cc(Br)ccc2O)cc1 239259374 ZCJSKXOSCPDSOI-UHFFFAOYSA-N 431.359 4.882 30 50 IJEA CCCCCOc1ccc(/C=N/Nn2c(S)nnc2-c2ccc(OCC)cc2)cc1 6839638 PVKFYGAYKQBFDD-XQNSMLJCSA-N 425.558 4.779 30 50 IJEA Cc1c(O)cc2c(c1O)C(=O)C(O)=C([C@@H]1C[C@@]3(C)CC[C@@](O)(C3)[C@H]3[C@@H]1CCC3(C)C)C2=O 2332925098 IBBDDBXOMBFECN-XUEFVIOUSA-N 440.536 4.591 30 50 IJEA COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1 702587 LAPPECMHNVXWLR-QFIPXVFZSA-N 433.529 4.886 30 50 IJEA O=C(COc1ccccc1/C=C1/S/C(=N\c2ccccc2)NC1=O)Nc1ccccc1 998942 IKQIEWYRQDAXOE-RCCKNPSSSA-N 429.501 4.596 30 50 IJEA O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1Cl 2584992 FYJRUQYAHQCKAB-YDZHTSKRSA-N 449.315 4.525 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 1117387 WZATXBOLVFYMNM-BEFAXECRSA-N 432.303 4.751 30 50 IJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)C2=C(C[C@H](c3ccc(N(C)C)cc3)CC2=O)N1 20562201 IGTNRHRFMKVKST-AVRWGWEMSA-N 434.536 4.659 30 50 IJEA CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 27547719 LOJDRMPEBFZEHL-QFIPXVFZSA-N 449.482 4.977 30 50 IJEA O=C(N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1cccnc1OCC(F)(F)F 247751050 UPKLZMCITMIUFN-MYJAWHEDSA-N 438.290 4.662 30 50 IJEA COc1ccc(C(=O)[C@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1Cl 2325715880 YEAUQIWLTLMYQF-AWEZNQCLSA-N 428.897 4.979 30 50 IJEA COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccnc1 9443590 NRSBXVXUHYSYDJ-ONNFQVAWSA-N 438.277 4.968 30 50 IJEA O=S(=O)(N/N=C\c1ccccc1OCc1ccc(F)cc1Cl)c1ccc(F)cc1 17100794 SZXBQSQPYLTFOW-MSXFZWOLSA-N 436.867 4.510 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(Br)cc1 2597133 MLPQHZCWZAJPIK-UHFFFAOYSA-N 429.343 4.624 30 50 IJEA C=CCn1c(SCc2ccc(OC)c(Br)c2)nnc1-c1ccccc1O 2891035 FVTQFBGYVAOAAU-UHFFFAOYSA-N 432.343 4.900 30 50 IJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 8859838 XTSCXIOJEFAGTN-QHCPKHFHSA-N 446.478 4.788 30 50 IJEA N#C[C@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccccc1Br 624421 WXALYOQZEKPJKA-UXHICEINSA-N 439.353 4.958 30 50 IJEA O=C1N/C(=N/c2ccc(C(=O)O)cc2)S/C1=C/c1ccccc1OCc1ccccc1 2773125 YHIQZDOYKWGIMN-KGENOOAVSA-N 430.485 4.855 30 50 IJEA C=CCOc1ccccc1CN1CCOc2c(cc(-c3cccc(OC)n3)cc2OC)C1 55252588 FAPRYODFWAKJRV-UHFFFAOYSA-N 432.520 4.725 30 50 IJEA CC1(C)OB(c2cc([N+](=O)[O-])ccc2Sc2ccc(Br)cc2)OC1(C)C 216704459 MPMRFNVGFJIIOR-UHFFFAOYSA-N 436.136 4.808 30 50 IJEA C[C@@H](C#N)Oc1ccc(/C=C/c2nc3ccc(Br)cn3c(=O)c2Cl)cc1 328593116 BXGIUZLQSDWKEU-GXWOQWCDSA-N 430.689 4.572 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 2844996 KYMUSLFZNSAOOI-KBMIEXCESA-N 448.538 4.816 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c(Br)c1)Nc1ccccc1-2 2977504 SUSCLTWGEXKWEZ-QGZVFWFLSA-N 443.326 4.788 30 50 IJEA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 14980411 FLSYLIURCYTTJC-LJQANCHMSA-N 442.600 4.949 30 50 IJEA N#C[C@H](c1ccc(Cl)cc1)c1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F 97757556 HMAUHYFQAUGNEP-CYBMUJFWSA-N 425.869 4.531 30 50 IJEA in-vitro CN1CCN(N=C2CC[C@@]3(C)[C@@H](CC[C@@H]4C5=CC=C(C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)CC1 253533611 ODDWMTINKZQETM-QLDGPFJWSA-N 449.639 4.572 30 50 IJEA biogenic CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 16393445 CTCTXJMRPBKVCM-UUOWRZLLSA-N 425.488 4.675 30 50 IJEA CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 27547717 LOJDRMPEBFZEHL-JOCHJYFZSA-N 449.482 4.977 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(-c4cccc(C(=O)O)c4)o2)CC(=O)O3)C1=O 217912015 MJHBTBNYXGOOFT-INIZCTEOSA-N 430.412 4.955 30 50 IJEA biogenic CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@H]1c1ccc(C)cc1 5920823 IVKWJQRYZNEULL-HSZRJFAPSA-N 437.536 4.707 30 50 IJEA C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 13562129 PSBJBNVAYINEBH-XIGIHCPSSA-N 435.479 4.565 30 50 IJEA COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)ccc1OCc1ccccc1 13895645 JNRXJPOTHGUAMY-USHMODERSA-N 429.564 4.734 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8837129 GFKYRXUHPGBVOH-QFIPXVFZSA-N 428.444 4.682 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 9379696 CYIXCDFALUCIJR-QGZVFWFLSA-N 440.710 4.872 30 50 IJEA C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 15071136 DZYGCWNMJRMHQL-UHFFFAOYSA-N 434.580 4.921 30 50 IJEA COCOc1cc(F)ccc1-c1cc(-c2cccc(Br)c2)c(C#N)c(N)n1 95910890 HRSQYPQBFXXOJM-UHFFFAOYSA-N 428.261 4.754 30 50 IJEA COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 752190 GLGKQIQLKWHGEP-XMMPIXPASA-N 447.531 4.748 30 50 IJEA COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccc(OC)c(OC)c2)c1 8816941 KTTAVZUOONNVCV-UKTHLTGXSA-N 448.471 4.836 30 50 IJEA CC(C)[C@@H](/N=C(/O)c1ccccc1F)C(O)=Nc1ccc(F)c(N2CCCN=C2O)c1 328592993 XMOLSYMDKIJVPR-LJQANCHMSA-N 430.455 4.706 30 50 IJEA C=CCN(CC=C)[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1N(C(C)=O)C(C)(C)C 21999751 IFQIYQMUGWXRFJ-RBZQAINGSA-N 448.648 4.512 30 50 IJEA in-vitro CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1 100191160 GNEQMNMQESTYAC-VOCPSOEZSA-N 438.955 4.660 30 50 IJEA CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2332919341 LEYMLXJUSNJOTQ-USHAKRQWSA-N 433.592 4.501 30 50 IJEA C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(C)c(Cl)c1 2860444 USVROIWFHHTKQP-UHFFFAOYSA-N 426.973 4.810 30 50 IJEA C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 12496799 WFZKUWGUJVKMHC-UKBUZQLGSA-N 432.645 4.676 30 50 IJEA endogenous,in-man CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC 1125416 LCIVSSNODXEYJL-DEOSSOPVSA-N 444.556 4.907 30 50 IJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1172885 JCKJHJOBLKJITA-QFIPXVFZSA-N 446.507 4.541 30 50 IJEA C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(C)c1 55520511 OPHBSCZBWVXKMO-MONKAWABSA-N 435.549 4.652 30 50 IJEA Cc1ccc(NC(=O)OCC(F)(F)C(F)F)cc1NC(=O)OCC(F)(F)C(F)F 2854389 WBUDLYACKZEXCG-UHFFFAOYSA-N 438.271 4.893 30 50 IJEA CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC 1125418 LCIVSSNODXEYJL-XMMPIXPASA-N 444.556 4.907 30 50 IJEA C/C(=N/Nc1cc(-c2ccccc2)nc(C)n1)c1ccc(I)cc1 4015877 SIQPXYYSVMUOSB-QRVIBDJDSA-N 428.277 4.893 30 50 IJEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 6489642 RXEUDUFFMCPBJP-PDGQHHTCSA-N 445.924 4.901 30 50 IJEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1Cl 9110151 KHDRWOHZYWPXEU-KRWDZBQOSA-N 432.701 4.867 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 13519256 RLLVVEPPUYDGQZ-RDJZCZTQSA-N 445.437 4.727 30 50 IJEA C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 218095516 MURJWQPWOUQLIQ-QFIPXVFZSA-N 445.515 4.501 30 50 IJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 651868 MAOINNGKGLUBGX-XDHUDOTRSA-N 435.495 4.759 30 50 IJEA C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1F 2859436 ZXQCVWGCQHRMGE-UHFFFAOYSA-N 426.517 4.530 30 50 IJEA C=CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1ccncc1 13323925 XNXBZKJLTOAJNF-UHFFFAOYSA-N 435.534 4.671 30 50 IJEA C=CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S 16700957 ARRLRGBYALXTRO-ZCXUNETKSA-N 426.950 4.644 30 50 IJEA O=C(O)C/N=C(\c1ccccc1)c1ccccc1/N=C(\O)[C@@H]1CCCN1Cc1ccccc1 33362828 VUBRHJODHJLCIB-HZNCDDNJSA-N 441.531 4.861 30 50 IJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 16293862 HEOHSFLIAGVTKL-BXKMTCNYSA-N 435.520 4.993 30 50 IJEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1 263584763 AHCBRKZRFLJYLK-UUMRFZBWSA-N 428.440 4.761 30 50 IJEA biogenic C=CCC[C@@H](CC(C)C)C(=O)N[C@@](C)(CNC(=O)C1(CC=C)CCCC1)Cn1cccn1 1875294792 XMCOGVYXJHPARG-DHLKQENFSA-N 442.648 4.639 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC 707937 VZDBMFDIVHQSSH-QMHKHESXSA-N 437.923 4.883 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 1201913 VXZUKRAFFSJKCM-VLIAUNLRSA-N 436.335 4.684 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9109552 ZGODENBIYKKLIC-LJQANCHMSA-N 438.823 4.620 30 50 IJEA COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)c1C#N 16448613 XAQVICWFMMKJQL-AZUAARDMSA-N 435.574 4.502 30 50 IJEA N#C[C@@H](C(=O)N1CCCCC1)[C@@H](CC(=O)c1ccccc1)c1ccccc1Br 624415 WXALYOQZEKPJKA-VQTJNVASSA-N 439.353 4.958 30 50 IJEA COc1ccc(NC(=O)[C@@H]2CCCCN2/N=C/c2c(Cl)cccc2Cl)cc1OC 2441595 ZNOJCFNKGHOFNQ-VQXFCIMOSA-N 436.339 4.838 30 50 IJEA COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1NC(=O)c1cc2ccccc2o1 2884213 JNAVMFHILLXNEF-UHFFFAOYSA-N 429.407 4.957 30 50 IJEA C#CCN(CC(C)C)C(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1OC 1875334951 MQXSQXPHCYIOPK-BVAGGSTKSA-N 432.564 4.606 30 50 IJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O 3462838 FYWTZAPCAWNYAE-ATVHPVEESA-N 445.924 4.988 30 50 IJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 20562205 IGTNRHRFMKVKST-IQGLISFBSA-N 434.536 4.659 30 50 IJEA CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1 2530471 GLLCACXQTBIOTE-MFKUBSTISA-N 437.496 4.764 30 50 IJEA C=CCn1c(SCCCC(=O)Nc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O 2697163 JQAPIZAJWSUJBO-UHFFFAOYSA-N 443.594 4.780 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 9993272 LCFMRPLHOCNUSK-FQEVSTJZSA-N 445.874 4.702 30 50 IJEA Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)o1 13130954 AHXPDTWKSROQHD-SFHVURJKSA-N 442.265 4.722 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 2926830 DCXZUZIXFBQATC-NLFFAJNJSA-N 449.522 4.767 30 50 IJEA COc1ccc(C(C)=NNc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC 252677945 BKLOXMXYQSZWIV-UHFFFAOYSA-N 428.470 4.580 30 50 IJEA C#CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br 2999599 YOTSYAWGKHKCOA-UHFFFAOYSA-N 427.294 4.589 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C 2055359 ZJNSEPVDUDIOCP-QHCPKHFHSA-N 441.568 4.658 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 9009503 XBZQAUFNEOGNES-HSZRJFAPSA-N 446.478 4.786 30 50 IJEA C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1c(Cl)ccc(F)c1Cl 170031236 GIXNNVOMGTZNCH-SNVBAGLBSA-N 427.112 4.549 30 50 IJEA COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)c1 720472 WCWADGJNDWNZGX-UHFFFAOYSA-N 432.501 4.609 30 50 IJEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 105214401 XSVHTARFIJBVCC-WJRMTBNOSA-N 427.287 4.785 30 50 IJEA Fc1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 15228891 SLBQNYJBJMDZNF-ONUIUJJFSA-N 449.534 4.697 30 50 IJEA COC[C@@]1(CNC(=O)Nc2ccc([C@@H](C#N)c3ccccc3)cc2)OCCc2ccccc21 809872794 OBXXBAXOYSFDAV-RPLLCQBOSA-N 441.531 4.578 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(Cl)cc2)o1 1134128 DAZRZRACPIZQDP-INIZCTEOSA-N 443.912 4.999 30 50 IJEA COC[C@]1(CNC(=O)Nc2ccc([C@@H](C#N)c3ccccc3)cc2)OCCc2ccccc21 809872793 OBXXBAXOYSFDAV-IGKIAQTJSA-N 441.531 4.578 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 8397058 LXWIBGAMFBRGIR-VWLOTQADSA-N 447.531 4.724 30 50 IJEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNCc1cccc(F)c1F 12038938 GRFCQEOSTKSVJR-UHFFFAOYSA-N 434.870 4.951 30 50 IJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)cc1 12456407 FRIUOADZQGBFKI-VWLOTQADSA-N 425.528 4.697 30 50 IJEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 1113013 QRIGJCBKNIJTIE-UHFFFAOYSA-N 436.581 4.918 30 50 IJEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc2ccccc12 1178621 BAEQDCHWLSVGAX-YZSQISJMSA-N 446.528 4.740 30 50 IJEA C#Cc1ccc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)cc1 14955082 WXNRXELUEDMQID-UHFFFAOYSA-N 436.983 4.991 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 1476183 PDXXJQQKWKRSFP-PEBXRYMYSA-N 447.934 4.805 30 50 IJEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 2792816 PLDDISPXAIJEIL-OYHNWAKOSA-N 443.590 4.751 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 2844994 KYMUSLFZNSAOOI-UQBPGWFLSA-N 448.538 4.816 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1073324 CXSFVGBSEYONIX-VFNWGFHPSA-N 438.505 4.581 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(Br)c1 2844224 KGMJHRKZRGUPPI-XOBRGWDASA-N 442.309 4.577 30 50 IJEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 3053278 DLZDQXUKKVGHMT-JOCHJYFZSA-N 438.476 4.609 30 50 IJEA C=CCN(Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C)[C@H]1CCS(=O)(=O)C1 19771043 OOFJRPIGFVJAHJ-FQEVSTJZSA-N 438.549 4.617 30 50 IJEA CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1cccc(OC)c1 1080010 RRQRAMVDZPPYQE-UWJYYQICSA-N 433.426 4.946 30 50 IJEA C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1ccc(I)cc1 8927025 HUPMLKWGUQFFLV-OEAKJJBVSA-N 428.277 4.893 30 50 IJEA COc1ccc(C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 25558825 GMPZKHFXBBBHJO-FLFQWRMESA-N 436.424 4.579 30 50 IJEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C(=O)C(C)(C)O 100588450 LYVJVKJTSXESPC-JDHDJSQBSA-N 430.629 4.884 30 50 IJEA in-vitro C=CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C1=O 1129485 GLDALVYCVBZTLD-KBVGCWLLSA-N 426.332 4.857 30 50 IJEA C=CCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 6229149 KHQLJSWNUITOEN-UHFFFAOYSA-N 432.549 4.944 30 50 IJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 3013329 UMNZGPZFQQIKEF-QHCPKHFHSA-N 446.503 4.942 30 50 IJEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2c(F)cccc2Cl)c1 9559987 SOUSILJDXCIZMZ-IUODEOHRSA-N 429.875 4.501 30 50 IJEA CCOC(=O)Nc1ccc(NCc2ccc(OCc3cn4ccccc4n3)cc2)cc1C#N 2325728920 UDCUJJHKEXGXSV-UHFFFAOYSA-N 441.491 4.965 30 50 IJEA CCCc1cc(N2CCN(Cc3ccc(OC)cc3)CC2)n2c(nc3ccccc32)c1C#N 20169558 CAVGAOGEAJECCS-UHFFFAOYSA-N 439.563 4.642 30 50 IJEA O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 25560403 BSMDFSCWLQEZGO-OEAKJJBVSA-N 428.408 4.802 30 50 IJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 659250 VXQSLJROCVZFJI-XMMPIXPASA-N 431.532 4.782 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 1154187 UZZYXEALCGUJPD-QFIPXVFZSA-N 432.451 4.791 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 8440728 RNZMNESFGYPHKK-DFBJGRDBSA-N 447.531 4.629 30 50 IJEA CCOc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1 1445967 YYUTXXMBHSAWJZ-LJQANCHMSA-N 432.636 4.714 30 50 IJEA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=C/C(=N/O)C[C@H]1C 148065833 JNURSSSYRMVXBX-ONRMKSITSA-N 443.883 4.642 30 50 IJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)[C@H]3c3cccs3)oc12 1052701 USMNGQVYTXEUAQ-SFHVURJKSA-N 436.445 4.582 30 50 IJEA COc1cc2c(cc1OC)CN(/C=N/c1sc3c(c1C#N)CC(C)(C)NC3(C)C)CC2 1205131 BHPFUTZIFGNLOE-VULFUBBASA-N 438.597 4.514 30 50 IJEA CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 6351841 HPLNXJCWOLHCMS-QHCPKHFHSA-N 446.503 4.940 30 50 IJEA O=C(Oc1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl 37258162 OQLNGCUTLZZJEV-QRVIBDJDSA-N 449.315 4.525 30 50 IJEA C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc(NC(=O)c2ccccc2C)cc1 20418428 DJNHKBJXDMQLCV-NHFJDJAPSA-N 449.576 4.875 30 50 IJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2sccc2C)n1C 14982680 XIRPBFYKMZPHKF-MRXNPFEDSA-N 433.002 4.743 30 50 IJEA CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2332919340 LEYMLXJUSNJOTQ-OAELGXATSA-N 433.592 4.501 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 1188667 SKELPJVFKOGYGI-HSZRJFAPSA-N 447.531 4.883 30 50 IJEA biogenic C=CCOc1c(Br)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OC 2844348 JTRXLBGVOZWXNO-YBEGLDIGSA-N 432.245 4.506 30 50 IJEA C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCc1ccc(Cl)cc1 2860493 WLSKNZGAXPFNBB-UHFFFAOYSA-N 428.945 4.600 30 50 IJEA O=[N+]([O-])c1ccc(-c2cs/c(=N/N=C/c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 8695405 MSZAVJVUUUFGQX-OBYGDSCDSA-N 444.472 4.778 30 50 IJEA COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2OC)c1 9007647 FJNYTYLIQLWGIO-UKTHLTGXSA-N 448.471 4.836 30 50 IJEA C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(I)cc1 13548683 NZJMVZVGYYHUTI-OEAKJJBVSA-N 428.277 4.893 30 50 IJEA CCCCCCOc1ccc(N2C(=O)C[C@H](S/C(N)=N\c3ccccc3)C2=O)cc1 13574392 YXIOERKBSSIEMP-FQEVSTJZSA-N 425.554 4.657 30 50 IJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Br)cc1 1122593 MCJSLPWAFDKZFL-UHFFFAOYSA-N 444.354 4.877 30 50 IJEA CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2ccco2)c1C#N 13641042 VCQIQBZXPCXNJJ-UHFFFAOYSA-N 437.399 4.998 30 50 IJEA C[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 218546774 BUWPRQZFMVBIIM-GFCCVEGCSA-N 435.940 4.613 30 50 IJEA Cc1cc(OCC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc(C)c1Br 9907360 YJZMFUPMQHUHMN-UHFFFAOYSA-N 441.325 4.656 30 50 IJEA CN1CCN(N=C2CC[C@]3(C)[C@H]4CC[C@]5(C)C(C6=CC(=O)OC6)=CC=C5[C@H]4CC[C@@H]3C2)CC1 253533614 ODDWMTINKZQETM-RDGDOILBSA-N 449.639 4.572 30 50 IJEA biogenic CCS[C@H](C)C[C@H]1CC(=O)/C(=C\Nc2ccc(Cl)c(Cl)c2)C(=O)[C@H]1C(=O)OC 823419215 UXXDMMKKPZYWAB-KMGICLCHSA-N 444.380 4.768 30 50 IJEA N#C[C@H]1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 727258 FLXVJMMEHYRKEO-ZDUSSCGKSA-N 444.354 4.618 30 50 IJEA C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(C)s2)c1 19646735 LYYKTQJIIUNTSU-UCQKPKSFSA-N 447.969 4.665 30 50 IJEA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2ccccc2)C3=O)O1 253623944 VBGOMNXTMVOJKL-FNLSEGDXSA-N 435.435 4.998 30 50 IJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2055377 BRBKMOQVYCGFDN-FQEVSTJZSA-N 433.932 4.756 30 50 IJEA biogenic,in-vitro CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC 101124586 NBOTZDIQEWRAIS-QGOAFFKASA-N 437.583 4.720 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC 1201554 RCTHLRDVYRJYCO-IQGLISFBSA-N 447.531 4.629 30 50 IJEA N#Cc1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)sc2c1CCC2 2778174 LRJKMWOQZKGACV-UHFFFAOYSA-N 443.410 4.682 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC 9374271 KZGDZGQFIOHXMK-QHCPKHFHSA-N 429.472 4.795 30 50 IJEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9240600 OFTZJYPSGFLGFV-LJQANCHMSA-N 435.277 4.627 30 50 IJEA COc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 12381389 GFAZZADYPNLOGF-OAHLLOKOSA-N 426.538 4.609 30 50 IJEA Cc1c(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)c(=O)n(-c2ccccc2)n1C 941785 SUYLHLBXDNQHLA-UHFFFAOYSA-N 448.530 4.779 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 9272026 FKTNMFHEMDFFTK-QFIPXVFZSA-N 437.536 4.526 30 50 IJEA COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](/N=C/c1ccccc1)CC2 17949411 IHVMRCPFTAYPNY-IYAOEYEUSA-N 431.488 4.552 30 50 IJEA C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)SC1=S 2864009 OIQWKOMFSVIHJN-XDHOZWIPSA-N 426.519 4.869 30 50 IJEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccnc3)n2)cc1 6405911 BPHSELFKTDHHED-UHFFFAOYSA-N 444.438 4.773 30 50 IJEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 9275000 AGCULGAKHCAUSH-JOCHJYFZSA-N 432.476 4.550 30 50 IJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 15799470 MNMCMNJCJXYIIQ-JOCHJYFZSA-N 446.507 4.541 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 55225997 DXRBVRPPHGJWOP-HHHXNRCGSA-N 448.651 4.594 30 50 IJEA CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCc3ccccc3C2)n1 804135 DLYIJCQFOOIFRF-UHFFFAOYSA-N 433.499 4.947 30 50 IJEA CCOc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 8426820 ADXIOSKSUIWBPO-DEOSSOPVSA-N 432.520 4.701 30 50 IJEA C[C@@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C 20551473 WIDBZZGVPKLGQB-MRXNPFEDSA-N 449.580 4.855 30 50 IJEA CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 16293867 HEOHSFLIAGVTKL-OSPHWJPCSA-N 435.520 4.993 30 50 IJEA C[C@@H](c1ccccc1)n1c(SC[C@H](O)c2ccc(C#N)cc2)nc2ccccc2c1=O 763232597 PPNLQMLEBRKTIT-SBUREZEXSA-N 427.529 4.703 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 2775334 MWUHPVUASZZKHS-CJFMBICVSA-N 449.522 4.767 30 50 IJEA COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC 19536474 GIURNMXGBOXESZ-QFIPXVFZSA-N 425.525 4.548 30 50 IJEA CCCNc1nc(CSc2nc(C(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 20607625 QJIAFGLPMOFASE-UHFFFAOYSA-N 426.514 4.947 30 50 IJEA CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8905522 JOVFEWLMPRKTDS-QHCPKHFHSA-N 428.488 4.649 30 50 IJEA COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)ccc1O 18067907 IZWFUEJZLDIMEG-OAQYLSRUSA-N 435.863 4.837 30 50 IJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 19228289 QFXJORXBXILPEJ-HSZRJFAPSA-N 446.503 4.942 30 50 IJEA C=CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S 16791017 RSCKEFHVNSYHFK-ZCXUNETKSA-N 426.950 4.644 30 50 IJEA O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 52537504 BVPMHZWMFNDOBQ-UHFFFAOYSA-N 449.370 4.624 30 50 IJEA O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 64624355 RARQGXBOCXOJPM-UHFFFAOYSA-N 446.081 4.783 30 50 IJEA in-vitro CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 1143381 GJLFJXWHMCZZRQ-QHCPKHFHSA-N 446.478 4.706 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 726527 WOOFPECHSYABTM-DEOSSOPVSA-N 439.552 4.938 30 50 IJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1 2981071 QXFRIEMZWNOFRY-DEOSSOPVSA-N 433.504 4.636 30 50 IJEA CC(C)(C)C(C)(C)NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 108569722 BUEYASPXBAJQAD-VIFPVBQESA-N 427.254 4.962 30 50 IJEA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253402689 GOUKXHVVFNOEDT-WQFTWXBESA-N 436.419 4.850 30 50 IJEA biogenic C=C(C)COc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 804405 IEKZDSRRHKNUCX-QHCPKHFHSA-N 439.552 4.817 30 50 IJEA CCCOc1ccc(Br)cc1[C@H]1NC(=O)NC(c2ccccc2)=C1C(C)=O 2114206 VMRVGOFACORHJI-HXUWFJFHSA-N 429.314 4.592 30 50 IJEA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CC[C@H](N(C)c2cccc(C#N)c2)C1 1300019604 ZZTBPAJDCTWIIN-KRWDZBQOSA-N 438.890 4.665 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 781637 DVOXKVZRXWDEIQ-MWTRTKDXSA-N 437.923 4.883 30 50 IJEA C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)s1 2504235 DSHLJIDPNFYGMW-OAHLLOKOSA-N 425.579 4.980 30 50 IJEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1csc2c1CC[C@@H](C)C2 17097689 DOAYRIQPFQUCOQ-GFCCVEGCSA-N 431.612 4.505 30 50 IJEA C=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2234294 JTXTVLKJMXXSHE-UHFFFAOYSA-N 434.302 4.577 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 2784228 JXHJYWNFJCNSKN-QFIPXVFZSA-N 427.541 4.651 30 50 IJEA COc1ccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1 2543913 QZYILBYPVIWZKE-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F 2781016 LSYQZOLTECDLJP-SCSAIBSYSA-N 448.136 4.787 30 50 IJEA Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2cccc(Cl)c2C)NC1=O 13881313 CGJALBUALNQYCP-MOSHPQCFSA-N 427.957 4.685 30 50 IJEA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1C 16447459 SGDXOTJETCNXNU-UHFFFAOYSA-N 433.533 4.731 30 50 IJEA C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2N1 13124789 VGXCVJYJBDMTEG-UHIISALHSA-N 448.543 4.625 30 50 IJEA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253402683 GOUKXHVVFNOEDT-AIRTYWKNSA-N 436.419 4.850 30 50 IJEA biogenic Cc1nc(-c2cccc(Br)c2)ccc1/C(O)=N/[C@@H]1CCCc2nn(C)cc21 328589499 RSOHDBGBORDEDI-LJQANCHMSA-N 425.330 4.935 30 50 IJEA COc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1OC 1473668 HXVQQOCDRCTVGT-YDZHTSKRSA-N 426.542 4.813 30 50 IJEA C=CCN(CC=C)Cc1ccc2c(NC(=O)c3ccsc3)c(C(=O)OC)sc2n1 11786900 CSNPRRWTQJBNQQ-UHFFFAOYSA-N 427.551 4.571 30 50 IJEA C#CCOc1ccc2ccccc2c1C=C1C(=O)OC(c2ccc(SC)cc2)OC1=O 2813226 MDKRYYVFTHBPLS-UHFFFAOYSA-N 430.481 4.756 30 50 IJEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 9329638 FWWZLKHBFTYCMM-KRWDZBQOSA-N 432.701 4.867 30 50 IJEA C=CCN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)CC1 13321613 JCDIOEDLOVBHQK-UHFFFAOYSA-N 436.353 4.608 30 50 IJEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 13809963 DBPSOLXCJHKVCD-BAGYTPMASA-N 437.638 4.710 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19760676 DJKAJCJVJPXYLX-CPJSRVTESA-N 428.532 4.929 30 50 IJEA C/N=C(/O)COc1ccc(N=C(O)C(O)=Nc2cc(-c3ccccc3C)nn2C)c(C)c1 328595022 IQUQKHVABMPFBJ-UHFFFAOYSA-N 435.484 4.545 30 50 IJEA Oc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)c(O)c1 16677644 LXRLPWLHIPZERK-FSJBWODESA-N 435.281 4.917 30 50 IJEA C=CCn1c(SCC(=O)N2CCCCCC2)nc2scc(-c3ccc(C)o3)c2c1=O 630216 RGBBLWQENCVTQL-UHFFFAOYSA-N 443.594 4.707 30 50 IJEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 2501874 DWLCOMBWGIDPMH-QHCPKHFHSA-N 444.462 4.564 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(F)cc2)cc1 16731894 SCPKNKZTLDHKMW-HSZRJFAPSA-N 444.462 4.564 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1 728564 FXXBCVYFSRKPIL-SFHVURJKSA-N 438.387 4.986 30 50 IJEA COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)c1 1153921 DITUUDROIBGTBR-HSZRJFAPSA-N 444.487 4.660 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 1201266 SHWVRBBIWSTVKO-GAJHUEQPSA-N 437.923 4.883 30 50 IJEA O=C1Nc2ccccc2/C1=N/c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 6239891 LRVGWFFYSDEVQU-UHFFFAOYSA-N 427.485 4.714 30 50 IJEA COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2C)ccc1O 15769209 ZBEKLAZLSRXWTC-OSVJCPFSSA-N 441.483 4.892 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccncc2)cc1 19644839 RIHPDXNXLIKYNO-CJFMBICVSA-N 446.547 4.651 30 50 IJEA O=S(=O)(N/N=C\c1cccc(OCc2ccc(F)cc2Cl)c1)c1ccc(F)cc1 32577641 GBRUSPFOTSGINP-MSXFZWOLSA-N 436.867 4.510 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl 19760935 ANRVKJNHUVIXFI-QMHKHESXSA-N 437.923 4.883 30 50 IJEA C[C@@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 951723421 BUWPRQZFMVBIIM-LBPRGKRZSA-N 435.940 4.613 30 50 IJEA C=CCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c2nc3ccccc3nc21 2277452 ZXKLFLSVFVHBSR-UHFFFAOYSA-N 434.883 4.853 30 50 IJEA CN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N/c1ccc(Cl)cc1 2095039 HFLXHEGURSFWHQ-VIVHSXHTSA-N 448.729 4.659 30 50 IJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 22215973 BYUSLZABXBWURW-DEOSSOPVSA-N 444.579 4.699 30 50 IJEA CCC(CC)N(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)[C@H]1CCCc2cccnc21 170617608 LYKZOKDJWUQUJM-QHCPKHFHSA-N 444.583 4.640 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC 707936 VZDBMFDIVHQSSH-MWTRTKDXSA-N 437.923 4.883 30 50 IJEA C=CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1OCC 13924304 VFUNUMYUZPDTGZ-ATVHPVEESA-N 428.282 4.757 30 50 IJEA N#Cc1ccc([C@@H](OC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)C(N)=O)cc1 734557316 YOICSXNYLHIDAQ-MBWFWJJQSA-N 449.466 4.570 30 50 IJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCCC)c(OC)c1 2055325 AJBRJJHUVAEWGV-QHCPKHFHSA-N 427.541 4.795 30 50 IJEA COc1ccc(/C=N/n2c(COc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1OC 2818263 ADFPVNLOENMZNW-VULFUBBASA-N 449.894 4.528 30 50 IJEA CCN1CCS/C1=C\C=Nc1ccc(N=C/C=C2/SCCN2CC)c(C(=O)O)c1 334157905 SJASLJVJLSYCIO-LKTBLLBVSA-N 430.599 4.610 30 50 IJEA N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCCN1CCCCC1 663807 XSZOZGZJCWSGPQ-UHFFFAOYSA-N 435.471 4.946 30 50 IJEA N#Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=N)sc2c1CCCC2 17095705 NNIATYFSZKFJIL-UHFFFAOYSA-N 428.311 4.739 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 8780045 IIKLQMQUOQGFKK-QHCPKHFHSA-N 441.568 4.658 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1 13550464 SJLQBAKEHSSHNZ-NRFANRHFSA-N 440.609 4.966 30 50 IJEA COc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c(Br)c1O 13914389 CNXJHQCUMAEMSJ-MDWZMJQESA-N 439.718 4.708 30 50 IJEA COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 8413890 PVORHCXTULLPFG-HSZRJFAPSA-N 431.536 4.641 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 9019225 LKZFXIFUYMTDRZ-QFIPXVFZSA-N 433.435 4.626 30 50 IJEA CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 9983499 CTTOXBWNMIYTSY-IBGZPJMESA-N 425.579 4.780 30 50 IJEA CC(C)(C)C(C)(C)NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 108569724 BUEYASPXBAJQAD-SECBINFHSA-N 427.254 4.962 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)SC1=S 1177917 YYHVNVLKKUTGJK-CPNJWEJPSA-N 425.531 4.610 30 50 IJEA O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)cc1 8442669 DGHZMBHUUITTPP-FQEVSTJZSA-N 445.500 4.550 30 50 IJEA Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1cccc(Br)c1 16426710 LGBMBLKUBHMEAG-UHFFFAOYSA-N 434.677 4.543 30 50 IJEA C[C@H]1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1 2884935 JSHUSAUTBUYTBE-LBPRGKRZSA-N 436.503 4.867 30 50 IJEA N#C[C@@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 3053204 BBBUUBBLOPQMJG-JOCHJYFZSA-N 430.460 4.763 30 50 IJEA CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)c1 100768707 CQNKMEMPVCZENL-QXMHVHEDSA-N 426.519 4.560 30 50 IJEA COc1cc(CNc2nc3c(C#N)cccc3n2C)cc(OC)c1OCc1ccccc1 225642585 ZJFURHVBBRFSHE-UHFFFAOYSA-N 428.492 4.653 30 50 IJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C 15004550 KKJKGXCAOWFVBA-MRXNPFEDSA-N 433.002 4.743 30 50 IJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 22215971 BYUSLZABXBWURW-XMMPIXPASA-N 444.579 4.699 30 50 IJEA CN1CCN(Cc2nc(-c3cnn(C)c3)cs2)c2cc(-c3ccc(C#N)s3)ccc21 2325745798 HUGFZDXKBHSHRL-UHFFFAOYSA-N 432.578 4.600 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1OC 707603 PAGRLAYEIJBNRK-CMJOXMDJSA-N 437.923 4.883 30 50 IJEA COc1ccc(N2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 1126200 SPSCPQXRXJBQAV-UHFFFAOYSA-N 436.352 4.731 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(OC)cc1 1113385 MHLDRVGMIXOAKX-UHFFFAOYSA-N 432.908 4.663 30 50 IJEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 9261457 HIWSBGVINKKVCJ-UHFFFAOYSA-N 447.589 4.909 30 50 IJEA CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(C(C)(C)C)cc1 17094564 VSHZQRGSNAYNFA-UHFFFAOYSA-N 425.583 4.926 30 50 IJEA CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 1127636 ZZBVMGFDQFHUGN-CYBMUJFWSA-N 443.594 4.669 30 50 IJEA O=C(O)CN1C(=O)/C(=C2/SC(=Nc3cccc(Cl)c3Cl)N=C2O)c2ccccc21 1266789 ZHKDUIWQXHBARQ-JQIJEIRASA-N 448.287 4.527 30 50 IJEA CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 9861203 ZFKROSZWOANOGP-HSZRJFAPSA-N 431.536 4.723 30 50 IJEA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 15836770 PWBMAHVWSWHJFK-FQEVSTJZSA-N 427.426 4.707 30 50 IJEA CCOC(=O)c1sc(N=C(O)c2cnn(CC(C)C)c2C(F)F)nc1C(F)(F)F 328594799 BWKQJYZYDGRTDT-UHFFFAOYSA-N 440.394 4.765 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1201435 SJEPEVSLIHOPME-FDDCHVKYSA-N 432.476 4.520 30 50 IJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 5220473 ALBUOWBNLQNWCP-XMMPIXPASA-N 447.531 4.945 30 50 IJEA biogenic CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 9350421 RWQNBHZVJBCANE-NRFANRHFSA-N 434.517 4.709 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC 19646088 LHOPGBMTJNPIDZ-BVZFJXPGSA-N 447.531 4.629 30 50 IJEA O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 2530313 HOSCNDPHWVKLOZ-YDZHTSKRSA-N 449.315 4.525 30 50 IJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1C 9356725 QNOLTYVRAZMSAG-JOCHJYFZSA-N 441.499 4.538 30 50 IJEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 19639473 IECHKWUWZOYOMN-LJQANCHMSA-N 433.932 4.610 30 50 IJEA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 1195124 RHGFQBHCQIITIM-UHFFFAOYSA-N 445.610 4.562 30 50 IJEA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)c2cccc(C#CC(C)(C)O)c2)cc1 12453049 SSCIQLNLYCLGCA-DEOSSOPVSA-N 441.575 4.747 30 50 IJEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9046914 QRKCOMFSMDHVJZ-NRFANRHFSA-N 434.879 4.522 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1 16730564 VCCHJBNQDUKLAO-QHCPKHFHSA-N 444.462 4.564 30 50 IJEA CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 2573267 NOAWZPAWOXVBRH-BUVRLJJBSA-N 444.940 4.630 30 50 IJEA O=C(COC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccc(Br)cc1 8854816 MSTIFNHXQYWWQQ-UHFFFAOYSA-N 441.321 4.536 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 12372421 VKZVOBHILZKOID-DEOSSOPVSA-N 447.560 4.595 30 50 IJEA C=CCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 19912588 UQLXYKPJZVGFKZ-QNGOZBTKSA-N 436.895 4.682 30 50 IJEA CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 2325809593 MNAJMYPSQAAHPQ-SDHSZQHLSA-N 442.490 4.948 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 2844993 KYMUSLFZNSAOOI-DFBJGRDBSA-N 448.538 4.816 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19761913 CTVIIZGJVLCAJS-CPJSRVTESA-N 428.532 4.929 30 50 IJEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1184068 XIVLEHXAVUIIQI-QFIPXVFZSA-N 446.507 4.541 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 9232893 XKJKSUIBGDRIEM-SFHVURJKSA-N 440.908 4.978 30 50 IJEA COc1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc1OCc1ccccc1 16974337 DFKIOKCABZKISX-AFUMVMLFSA-N 434.496 4.843 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1 19875031 QTPJJQVNTHMWFX-XMMPIXPASA-N 447.560 4.677 30 50 IJEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)[C@H]1C=C[C@H]2C1 101021147 OKRRFLIQSOUKRY-VAKBJYOESA-N 441.314 4.713 30 50 IJEA COc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 1152104 QLIGRPFLGWRHCX-DEOSSOPVSA-N 439.552 4.938 30 50 IJEA COCc1cc(C)nc(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)c1C#N 16448610 XAQVICWFMMKJQL-ICSRJNTNSA-N 435.574 4.502 30 50 IJEA C=CCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OCC 19805107 ZITNBAZCGDROED-UHFFFAOYSA-N 431.001 4.797 30 50 IJEA CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 2747288 DSVVHXAAKQZSNS-YYADALCUSA-N 431.920 4.695 30 50 IJEA COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8817142 FESRLAFEBQJZPO-OAQYLSRUSA-N 434.879 4.522 30 50 IJEA CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N 8931583 PXBYIDYINAGACW-UHFFFAOYSA-N 436.519 4.853 30 50 IJEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1 9014874 BZXKFPVSVFNBGH-MRXNPFEDSA-N 440.215 4.957 30 50 IJEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCc2ccccc2)cc1 9704198 JXFFFUDTDLWZCZ-HXUWFJFHSA-N 445.544 4.635 30 50 IJEA CCOc1ccc(N/C(N)=N/c2nc(O)cc(CSc3ccc(Cl)cc3)n2)cc1 18249885 QBJRRKZANQRICG-UHFFFAOYSA-N 429.933 4.585 30 50 IJEA C=CCn1c(SC[C@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1 2340746 WRIXKIOESWXNQA-QGZVFWFLSA-N 430.533 4.985 30 50 IJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 19771118 RHBLPISLRSGVMX-DEOSSOPVSA-N 431.532 4.782 30 50 IJEA Cc1nnc(-c2cccc(C(=O)OCc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c2)o1 225489092 XRFHQFBQDNMRQH-UHFFFAOYSA-N 434.267 4.977 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 3670741 XCNDXXRPBKSOES-HSZRJFAPSA-N 439.458 4.555 30 50 IJEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 2190644 KQDMZUNTRMTMDG-NRFANRHFSA-N 431.960 4.914 30 50 IJEA CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 9861158 WAUYPZFRIAQYGQ-VWLOTQADSA-N 444.579 4.843 30 50 IJEA COc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1OCc1ccccc1 2342587 YACUODKVHXYIES-MFKUBSTISA-N 446.532 4.616 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 2978089 JOHNVDKDDXBDSE-GOSISDBHSA-N 426.885 4.702 30 50 IJEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 17097359 HFPHKLUMSXQRCY-NHYWBVRUSA-N 431.275 4.906 30 50 IJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 11714789 ONZOAWQVLOZGPO-FQEVSTJZSA-N 443.465 4.563 30 50 IJEA C=CCN(CC=C)C(=O)c1cc(NC(C)=O)cc2nc(-c3cccc(OC)c3)n(CC)c12 11789791 WJPKIOMTHKDSGP-UHFFFAOYSA-N 432.524 4.504 30 50 IJEA CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)cc1OC 16225599 VIWVPWQVUAFPGG-RLWVUDJFSA-N 431.492 4.790 30 50 IJEA Cc1csc(C(C)(C)/N=C(/O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)n1 328591475 IGASIVCKWWEXOO-UHFFFAOYSA-N 437.631 4.554 30 50 IJEA C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 1059774 HDCAAOAOQNJDBA-UHFFFAOYSA-N 426.517 4.530 30 50 IJEA CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 2325809590 MNAJMYPSQAAHPQ-DSITVLBTSA-N 442.490 4.948 30 50 IJEA C=CCC1(CC=C)CCCCN1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC 12209184 UVVZQGHEECAFMA-UHFFFAOYSA-N 449.661 4.513 30 50 IJEA O=C(Cc1ccccc1)n1c2c(s/c1=N/C/C(=N/O)c1ccc(Cl)cc1)CCCC2 102265126 XGJOPBXCUXDWNQ-KRVJIBNJSA-N 439.968 4.744 30 50 IJEA Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2n1 2768290 MVCMRWNDBQCTAZ-LLVKDONJSA-N 444.511 4.707 30 50 IJEA O=C(C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1 83331766 ZVFZCPZCPHBJJD-UISISTTKSA-N 447.347 4.609 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9184893 VFHSFSHCDXNRSS-DEOSSOPVSA-N 442.515 4.956 30 50 IJEA N#Cc1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCC2 12860860 ZIDJIILXICEACS-UHFFFAOYSA-N 433.558 4.814 30 50 IJEA N#C[C@H](C(=O)CCC(=O)[C@@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 1613795 VGMMDEDWZHXPPI-ZIAGYGMSSA-N 430.514 4.739 30 50 IJEA CC(C)(C)c1ccc(OCCOc2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1 2966549 ANZHOZSRXHAAAE-OEAKJJBVSA-N 428.579 4.636 30 50 IJEA CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 9013477 VSMYBWZADZBSRZ-JOCHJYFZSA-N 445.446 4.785 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9363643 XMMPBIGDWLDCKD-LJQANCHMSA-N 438.823 4.620 30 50 IJEA C=CCC(O)(CC=C)CNC1CCN(c2cccc(NC(=O)CC3CCCC3)c2)CC1 14980403 SFBKIAQCCQRTJY-UHFFFAOYSA-N 425.617 4.647 30 50 IJEA COc1ccccc1NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68576114 CHXQAWDNWJQHRX-SECBINFHSA-N 435.189 4.669 30 50 IJEA biogenic C=CCn1c2ccccc2c2nnc(SCc3noc4ccc(NC(C)=O)cc34)nc21 334160612 IQJZUWJRDFZMBS-UHFFFAOYSA-N 430.493 4.557 30 50 IJEA C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S 1454881 AIGBOKDFGIBLQA-UYRXBGFRSA-N 448.529 4.835 30 50 IJEA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O 100015243 XDXWLKQMMKQXPV-HPNDGRJYSA-N 442.475 4.565 30 50 IJEA in-man CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 1175502 HGPREYSTCQCCGA-QHCPKHFHSA-N 448.494 4.797 30 50 IJEA COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](CC(C)C)CC(=O)O3)C1=O 253409922 MPKONUVXASHGLN-UNUHRMFVSA-N 438.476 4.767 30 50 IJEA biogenic COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 9357139 YYVKWOWCOIWTQU-HSZRJFAPSA-N 429.472 4.795 30 50 IJEA C=CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1sccc1C(=O)OC 19648044 YFFMAUWAYTYDCP-UHFFFAOYSA-N 448.614 4.556 30 50 IJEA CCCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 9592379 DTQJVZQSXGEJSR-QFIPXVFZSA-N 445.519 4.940 30 50 IJEA O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1 25693449 JPXBVIHKOLJDDG-DJJIWSAGSA-N 429.388 4.690 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(C)cc2c1=O 2813059 UFWKWNIBXWCUEE-UHFFFAOYSA-N 440.377 4.990 30 50 IJEA C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1Cl 2818778 VUHPMEDQLCFEBK-ZHZULCJRSA-N 427.909 4.776 30 50 IJEA C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 14009087 JRAXZXQUFNMJGV-ATVHPVEESA-N 444.306 4.711 30 50 IJEA C=C(CN1CCCc2c(F)c(F)cc(F)c21)C(=O)N[C@H](c1ccccc1)c1cccnc1 2325826097 OPOLZXFIDJNRCX-HSZRJFAPSA-N 437.465 4.714 30 50 IJEA N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2 2793617 PHQQPSWEENKMRR-UHFFFAOYSA-N 441.354 4.758 30 50 IJEA CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2OC)cc1 2958536 MGNHDVFTYCTMGY-NLOAGFHQSA-N 428.920 4.794 30 50 IJEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)c1 13519283 BNNFBBSSIGLSBF-DYVFJYSZSA-N 445.437 4.727 30 50 IJEA C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@@H]1OC(=O)C(=O)c1ccccc1)C2(C)C 216548240 NQKDIEBXYCTJLP-WCJVPVSSSA-N 434.532 4.997 30 50 IJEA CN1CCN(C(=O)c2cc3ccccc3c(O)n2)c2cc(-c3ccc(C#N)s3)ccc21 2325723484 MCMZTZBSGVBYKC-UHFFFAOYSA-N 426.501 4.637 30 50 IJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)n1C 14977831 DVLQHLFYQZRXFH-GOSISDBHSA-N 430.936 4.513 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccc(OC)cc1 2861385 QDHCWDIHHHBKSP-UHFFFAOYSA-N 426.567 4.592 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 19770226 ZBTFNBZUHCSGGU-LAUBAEHRSA-N 429.944 4.666 30 50 IJEA biogenic C=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccc(C)cc3)c2c1=O 947707 WBUOEOZORLXOFT-UHFFFAOYSA-N 439.606 4.724 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 2792815 PLDDISPXAIJEIL-NYHFZMIOSA-N 443.590 4.751 30 50 IJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1-2 2977651 QAKYPBQKBCUSJY-KRWDZBQOSA-N 427.873 4.881 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC)cc1 714517 RMTCMDTXVDOIPO-UHFFFAOYSA-N 448.470 4.889 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 16399782 OBTMPLBPPALFSK-VOIUYBSRSA-N 442.544 4.538 30 50 IJEA O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1 253401081 FIYBMFOOTSNOBW-CPIUSTHESA-N 438.357 4.867 30 50 IJEA COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 628631 YOKBYGWGNSFDNG-XMMPIXPASA-N 447.531 4.748 30 50 IJEA C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1 1074731 OTRSSEZLODLCHA-UHFFFAOYSA-N 440.544 4.518 30 50 IJEA CN(C)N1C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1C[C@H](c1ccccc1)CC2=O 1430001 CTGRLVJWONONRI-HKUYNNGSSA-N 428.454 4.899 30 50 IJEA COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CCC3)c1 18128274 DCGWSMIFSALLSK-DEOSSOPVSA-N 432.520 4.619 30 50 IJEA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 1848443751 YLZUMNXGXFXZNQ-DLVBULRBSA-N 428.613 4.893 30 50 IJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(C)o2)cc1 6407796 XRQZDPSRFVTDLH-DEOSSOPVSA-N 435.520 4.944 30 50 IJEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccncc2)cc1 19644833 RIHPDXNXLIKYNO-NLFFAJNJSA-N 446.547 4.651 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 100577079 IXLRRQNNBCKPEE-HSZRJFAPSA-N 433.504 4.555 30 50 IJEA biogenic CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(F)cc2)cc1 8740767 PKXQGYHYGNTSQR-IBGZPJMESA-N 438.480 4.852 30 50 IJEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 9359421 DUYFXLFGVVOIQS-NRFANRHFSA-N 448.406 4.525 30 50 IJEA O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95537652 NRLNKSORUJOYPJ-UHFFFAOYSA-N 446.188 4.820 30 50 IJEA COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC 34565731 KKVZKYOBQGDKIB-UHFFFAOYSA-N 429.480 4.646 30 50 IJEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc1 263586260 RVIUITIKMPHAAT-IAFWPLRWSA-N 426.424 4.530 30 50 IJEA biogenic COC(=O)C1=C(C(=O)c2ccccc2Cl)[C@H](c2ccc(Cl)c(C)c2)N(C)C(=O)N1C 1875347806 XMDPPBYJUFGJNX-SFHVURJKSA-N 447.318 4.650 30 50 IJEA N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)sc2c1CCCC2 1063337 HKDQNCGZGPYLDO-UHFFFAOYSA-N 437.546 4.552 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 19138037 VEDVEKFPKZGQRZ-NRFANRHFSA-N 435.911 4.514 30 50 IJEA Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1 4261167 ABOJWJIHEJZLGC-YZSQISJMSA-N 444.512 4.680 30 50 IJEA C=CCc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCc1ccccc1 16213291 AKFGRMXDFAKFBS-JKJUGIAJSA-N 446.532 4.642 30 50 IJEA CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc(OC)ccc3OC)C(=O)N2CC)cc1 101511678 JUSSMLVVQFHWKU-TWGQILOBSA-N 440.521 4.504 30 50 IJEA COc1ccc(NC(=S)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1 2543169 MJIWBSAWCZKJSZ-ZVHZXABRSA-N 439.924 4.888 30 50 IJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc(Br)c2)C1=O 8916701 RASCPPNCGIWRAA-VBKFSLOCSA-N 430.323 4.993 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 9472188 URTVQUFOHVGPAV-HSZRJFAPSA-N 446.478 4.570 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(Br)cc1 624020 IXNWZCONOXIVBE-UHFFFAOYSA-N 443.370 4.933 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9046913 QRKCOMFSMDHVJZ-OAQYLSRUSA-N 434.879 4.522 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)c(Br)c1 1074289 HHTFZOFDEAJGJR-IBGZPJMESA-N 432.358 4.925 30 50 IJEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 1220360 RQDPDDWHELXZBW-NSFRLNINSA-N 426.428 4.777 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 9044779 WTRRWFWGTCHVAH-JOCHJYFZSA-N 430.435 4.568 30 50 IJEA C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@H](C)C3 628197 JZLGGTADCLSYHL-ZDUSSCGKSA-N 426.563 4.790 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OC)cc2)N=C1SCC(=O)c1ccc(Cl)cc1 948006 QRPAOEBOESPVSE-CPNJWEJPSA-N 426.925 4.690 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 6143933 MBEDMSUPYBMYQX-HSZRJFAPSA-N 428.488 4.567 30 50 IJEA Cc1cc(C)nc(N/C(=N\C(=O)NC2CCCCC2)Nc2ccccc2Br)n1 9471620 GEZUUHCTFDSEIO-UHFFFAOYSA-N 445.365 4.778 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OC(C)C)c(OC)c1 2861673 DQWBUKIFUSSRFP-FQEVSTJZSA-N 433.932 4.667 30 50 IJEA O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C[C@@](O)(C(F)(F)F)C/C1=C\c1ccc([N+](=O)[O-])cc1 252666854 CNLMLPDOLBVUCQ-KJMDVTQGSA-N 448.353 4.626 30 50 IJEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)C[C@H](c3ccccc3)c3ncc[nH]3)c2)c1 2325853798 CCOHTUYZPXVBCV-HSZRJFAPSA-N 435.487 4.694 30 50 IJEA COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccccc1Cl 955864 RYDJNQMIWBFVFA-JOCHJYFZSA-N 436.899 4.541 30 50 IJEA COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4cc(C)on4)[C@@H]3c3cccs3)oc12 1052706 USMNGQVYTXEUAQ-GOSISDBHSA-N 436.445 4.582 30 50 IJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2OC)c1 9109220 UWIPJQRWTVAEHW-RGVLZGJSSA-N 433.331 4.660 30 50 IJEA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 15836767 PWBMAHVWSWHJFK-HXUWFJFHSA-N 427.426 4.707 30 50 IJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 2055462 RFTNUHPQKQAVIW-HXUWFJFHSA-N 448.357 4.769 30 50 IJEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1 9020116 WCRNLLKJQIYMIW-OAQYLSRUSA-N 441.911 4.520 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2)cc1 16731789 RRWQSRSYKZTMPH-QHCPKHFHSA-N 435.520 4.645 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 252428384 BRYDCVOPMVJTDJ-YDKXVUEMSA-N 427.287 4.640 30 50 IJEA COc1cccc(C(=O)/C=C(\O)C(=O)Nc2ccc(Br)c3ccccc23)c1 334162604 CFUAEKNEGTYILY-NDENLUEZSA-N 426.266 4.874 30 50 IJEA N#Cc1ccc(-c2ccc3c(c2)N(C(=O)c2cccc(Cn4ccnc4)c2)CCO3)s1 1875253826 BAFRSFWPQLGDMG-UHFFFAOYSA-N 426.501 4.571 30 50 IJEA COC1(C#N)CC(C(=O)N(C)CC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C1 1875334445 OMQMFTOXFSMQNF-JRSYVHTFSA-N 446.469 4.993 30 50 IJEA C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(F)cc1 816371 HIRFKMMZFDSEHE-UHFFFAOYSA-N 435.528 4.715 30 50 IJEA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 1201842 ZKBAZPZQAAALNH-NBGIEHNGSA-N 431.532 4.953 30 50 IJEA COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)c1O 2890550 YOIGNJVZEUSKQX-NRFANRHFSA-N 434.879 4.702 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9110859 RHKVBTWQNSJWNB-QHCPKHFHSA-N 442.471 4.724 30 50 IJEA COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 19630155 JEKDYNAQTMBWOO-XMMPIXPASA-N 439.552 4.938 30 50 IJEA O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C[C@](O)(C(F)(F)F)C/C1=C\c1ccc([N+](=O)[O-])cc1 252666855 CNLMLPDOLBVUCQ-UKGKBEKPSA-N 448.353 4.626 30 50 IJEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(=S)[nH]c(O)c32)ccc1OC(C)C 1131420 ATAYTQWUDDSQBQ-QGZVFWFLSA-N 441.553 4.841 30 50 IJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 2926903 BXFSYCVMJBNURV-JOCHJYFZSA-N 442.625 4.653 30 50 IJEA CCNc1nc(CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 20607359 DHOHSAVSCBHNFH-UHFFFAOYSA-N 430.477 4.638 30 50 IJEA N#Cc1c(N)cc(=N)[nH]c1SCc1nc2ccccc2n1C12CC3CC(CC(C3)C1)C2 1875258749 RTEORTNDXYYMSI-UHFFFAOYSA-N 430.581 4.515 30 50 IJEA O=C(NC(=S)Nc1ccccc1C#Cc1ccccc1)c1ccc(Br)cc1 2903221 HCPGUEUKPRDILL-UHFFFAOYSA-N 435.346 4.976 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 100132973 ZRSZPQVCDJOBPT-IQGLISFBSA-N 447.531 4.716 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 8743610 DIJJPGMCGADQCV-JOCHJYFZSA-N 432.451 4.791 30 50 IJEA Cc1ccc(S(=O)(=O)Oc2c(C=C3C(=O)CC(C)(C)CC3=O)[nH]c3ccccc23)cc1 2075109 UAKQITRHGJKMSD-UHFFFAOYSA-N 437.517 4.586 30 50 IJEA C=C(C)[C@@H]1CC=C(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)CC1 11909999 YVQQZIFLHJAGKE-VIZSFHNOSA-N 438.641 4.925 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 16393442 CTCTXJMRPBKVCM-MHECFPHRSA-N 425.488 4.675 30 50 IJEA COc1cccc([C@@H](C/N=C(/O)c2ccnc(-c3ccccc3)c2[N+](=O)[O-])N2CCCC2)c1 328592242 XMFGCLAIVQLOBZ-JOCHJYFZSA-N 446.507 4.807 30 50 IJEA CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1cc(Cl)ccc1OC 8385132 ROVSFDMUZJHHOP-IPQBESIJSA-N 445.972 4.946 30 50 IJEA N#C[C@@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1cccc(Br)c1 624408 XNYQRVTZNMFKOB-NHCUHLMSSA-N 439.353 4.958 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 860896 DOVORDFZKXHGMZ-NRFANRHFSA-N 434.879 4.917 30 50 IJEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9272268 AXAINISOMABGSF-JOCHJYFZSA-N 447.922 4.580 30 50 IJEA O=C1/C(=C\c2cccc([N+](=O)[O-])c2)C[C@](O)(C(F)(F)F)C/C1=C\c1cccc([N+](=O)[O-])c1 252670269 KAWVXILWLJXRPT-PGSZUFARSA-N 448.353 4.626 30 50 IJEA Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccccc2)c1 2531531 XLWSAKFNCQSYOL-YZSQISJMSA-N 444.512 4.680 30 50 IJEA C[C@H](C#N)Oc1ccc(/C=C/c2nc3ccc(Br)cn3c(=O)c2Cl)cc1 328593117 BXGIUZLQSDWKEU-WNPFHQFXSA-N 430.689 4.572 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1Br 1130234 BZPACXPALNCRHD-RBZFPXEDSA-N 442.309 4.577 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F 2926667 GNBKZYAHUKYSDK-CLOONOSVSA-N 449.522 4.767 30 50 IJEA CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 245230698 WYERMHWZXJPBRY-GLOJMNGXSA-N 442.593 4.847 30 50 IJEA COCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C#N 1109379 SCZGUECREFTXNV-UHFFFAOYSA-N 429.851 4.811 30 50 IJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@@H]12 252694656 NXYQZNKEFFIDPK-XJJWBQLWSA-N 438.612 4.520 30 50 IJEA biogenic CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(O)c1 9009795 PQJHXPTTYJVUMK-SSDVNMTOSA-N 436.368 4.975 30 50 IJEA O=C(C#Cc1ccccc1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 19637746 BRWXZBKHKYJTJF-UHFFFAOYSA-N 443.355 4.544 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 651882 MAOINNGKGLUBGX-MZNJEOGPSA-N 435.495 4.759 30 50 IJEA C=C(C)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4 985027 XRIXTEGVHDGQRR-UHFFFAOYSA-N 438.578 4.651 30 50 IJEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1c(F)cccc1Cl 170615406 SEDUWTHKTPGRTO-VGOFRKELSA-N 432.875 4.816 30 50 IJEA COc1cc(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OC(C)C 1126726 YONDWWOBHVRUQI-FQEVSTJZSA-N 430.957 4.655 30 50 IJEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 17186434 KAEHYEGDAYMTGL-VHAJSEAWSA-N 431.517 4.860 30 50 IJEA CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccc2c(c1)OCO2 100913905 CJHAFSLTGIYZFY-FQEVSTJZSA-N 429.476 4.507 30 50 IJEA O=S(=O)(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1 4282054 GFITXLBCILVZNU-WGOQTCKBSA-N 434.492 4.870 30 50 IJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 11714804 ONZOAWQVLOZGPO-HXUWFJFHSA-N 443.465 4.563 30 50 IJEA C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1 12052017 AZISBOTYTHGLBJ-UHFFFAOYSA-N 446.551 4.546 30 50 IJEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 25763034 FGNAIAAWNHNLML-LJQANCHMSA-N 428.319 4.995 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9108823 XRDUDPPGTNZBNM-NRFANRHFSA-N 432.407 4.512 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9380418 CYIXCDFALUCIJR-KRWDZBQOSA-N 440.710 4.872 30 50 IJEA C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1421916 HABGFRWADPXSCA-QGZVFWFLSA-N 426.851 4.662 30 50 IJEA COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 688378 QSLYUBGFUKGBIS-QHCPKHFHSA-N 431.536 4.641 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccccc1C 16393152 RGSDHPUKWZTNFR-CLOONOSVSA-N 430.548 4.596 30 50 IJEA CC(=O)c1cccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)c1 100068968 PTOHTFOPOGNDDO-NCELDCMTSA-N 437.912 4.857 30 50 IJEA CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 8439415 WLQKXNWRJSCCFV-QFIPXVFZSA-N 435.520 4.657 30 50 IJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 12342674 UNUWDIQLHPIWEM-LDADJPATSA-N 428.307 4.698 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(F)cc2)cc1 16731897 SCPKNKZTLDHKMW-QHCPKHFHSA-N 444.462 4.564 30 50 IJEA O=C(O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1c(F)cccc1Cl)C2=O 252497253 QCHPDXNYVWCQSD-NGMPYOPUSA-N 439.826 4.803 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccc1 1117400 WZATXBOLVFYMNM-HNAYVOBHSA-N 432.303 4.751 30 50 IJEA NC1=C(C(=O)c2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccc(F)cc1 1131256 BRYZWGIGVNUAPP-QHCPKHFHSA-N 439.490 4.885 30 50 IJEA O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1 4174054 FLNAMYHKTBZTKU-KHUIZHDGSA-N 446.488 4.760 30 50 IJEA CCc1nc2ccc(Cl)cn2c1/C(O)=N/C1CCN(Cc2ccc(F)c(F)c2)CC1 328594096 PEWFICYVXPQGOI-UHFFFAOYSA-N 432.902 4.798 30 50 IJEA COC1(C#N)CC(C(=O)N(C)CC[C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)C1 1875334446 OMQMFTOXFSMQNF-STDCAVTESA-N 446.469 4.993 30 50 IJEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1172886 JCKJHJOBLKJITA-JOCHJYFZSA-N 446.507 4.541 30 50 IJEA COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(O)c(C)c3O)n2)cc1 13304466 SXQMMCLCDWYHTM-CVKSISIWSA-N 426.476 4.985 30 50 IJEA C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S 1449346 PFSCEENUJCNDHW-UYRXBGFRSA-N 448.529 4.835 30 50 IJEA COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1OCc1ccccc1 20189818 BVFWMQLONHUWRT-TURZUDJPSA-N 429.564 4.734 30 50 IJEA N#Cc1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CCCCC2 1895129 AXZXMQQTKHTMFB-UHFFFAOYSA-N 439.591 4.877 30 50 IJEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 2573325 ZEFIQEMWABZWBU-ZVHZXABRSA-N 444.940 4.548 30 50 IJEA COc1cc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 5397487 UOUZZCVSUJVODG-SFHVURJKSA-N 446.341 4.500 30 50 IJEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CCc1nnc(CCc2ccccc2OC)o1 11816496 UXZUCPWSJQPMPJ-VXKWHMMOSA-N 435.568 4.864 30 50 IJEA C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccccc1 12379138 XURCDSZZFYUWHE-UHFFFAOYSA-N 428.558 4.767 30 50 IJEA COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)cc1 702588 LAPPECMHNVXWLR-JOCHJYFZSA-N 433.529 4.886 30 50 IJEA CCCCCCCCCCC[N+](C)(C)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 101012352 JPHFEPMYOUTCSU-UHFFFAOYSA-O 440.674 4.531 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 1154188 UZZYXEALCGUJPD-JOCHJYFZSA-N 432.451 4.791 30 50 IJEA C#CCN(C(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)C1CCCCC1 11968476 DMLVCMZIXOMZPV-MUUNZHRXSA-N 446.591 4.614 30 50 IJEA COc1ccc([C@@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 4133164 HMDKFBMFWMDKHX-QGQKXLEHSA-N 427.544 4.898 30 50 IJEA O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1 9319288 PZRUDWTYLWYXFN-QGMBQPNBSA-N 438.694 4.814 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1F 9472398 IJZWRMHZYBDUQJ-JOCHJYFZSA-N 434.467 4.572 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 19912234 JRYBSKHXQICRDU-QFIPXVFZSA-N 436.464 4.632 30 50 IJEA N#Cc1c(-c2ccco2)cc(C(F)(F)F)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 2806868 YJXLGIXDYRKYGB-UHFFFAOYSA-N 448.382 4.871 30 50 IJEA COc1ccc([C@@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)cc1O 2860661 XFAMJSBTHHESGH-VWLOTQADSA-N 442.515 4.710 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 19772517 KETZDJSADRQYOD-HXUWFJFHSA-N 430.342 4.903 30 50 IJEA Cc1c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc2n1Cc1ccccc1Cl 101021691 QNXFVWLOHOHKGD-QXKYDMQRSA-N 443.934 4.792 30 50 IJEA C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(C)c(Cl)c1 2860111 XUHNVSGKBVUETD-UHFFFAOYSA-N 428.901 4.976 30 50 IJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 9272944 CPTPQURDZGOCES-HXUWFJFHSA-N 429.900 4.736 30 50 IJEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 16266854 YKLSTHRBRPEELH-JOCHJYFZSA-N 437.540 4.520 30 50 IJEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 19799055 VTQSQRQWLRBVKC-IBGZPJMESA-N 444.354 4.512 30 50 IJEA Cc1nc(C)c(C(O)=Nc2nc3ccc(C/N=C(/O)c4sc(C)nc4C)cc3[nH]2)s1 328598791 OLUMLEZFSAKYPM-UHFFFAOYSA-N 440.554 4.851 30 50 IJEA N#Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)sc2c1CCCC2 4166206 WOFLPGNXQPIEBX-UHFFFAOYSA-N 443.528 4.667 30 50 IJEA CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 108659412 CSOBQZXEGJAQIB-OAQYLSRUSA-N 444.560 4.934 30 50 IJEA N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2c2ccccc2)cc1 245309068 AKUJOPCVVSTSBO-CYXNTTPDSA-N 445.478 4.763 30 50 IJEA C=CCc1cccc2cc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c(=O)oc12 5220324 MEONYYQPWAETAB-UHFFFAOYSA-N 435.435 4.549 30 50 IJEA N#CC(F)(F)[C@@](F)(Br)C(F)(F)[C@@](F)(Br)C(F)(F)Cl 95682187 LEALPJJULCBRTE-IMJSIDKUSA-N 433.318 4.734 30 50 IJEA in-vitro O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 263586502 VBGOMNXTMVOJKL-WQFTWXBESA-N 435.435 4.998 30 50 IJEA biogenic COc1cc(C(O)=Nc2cccc(CN3CCN=C(O)C3)c2)cc(Cl)c1OCC(C)C 328593975 FLHVQEMLPUEFMS-UHFFFAOYSA-N 445.947 4.792 30 50 IJEA O=S(=O)(/N=C(/NC(=S)OC1CCCCC1)c1ccccc1)c1ccc(Cl)cc1 6198876 HFMGJNPTSKKYAX-UHFFFAOYSA-N 436.986 4.699 30 50 IJEA CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 6352158 VYUVBRYCSCVGMJ-QHCPKHFHSA-N 446.478 4.788 30 50 IJEA CCOc1cc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19890892 APLBUJWWEJKPRL-QFIPXVFZSA-N 446.507 4.688 30 50 IJEA O=C1/C(=C/Nc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCc2ccccc21 100478280 JCAQIVSQZFYPHA-BMRADRMJSA-N 449.488 4.521 30 50 IJEA O=C(/C=C\c1ccc([N+](=O)[O-])s1)c1cncc(C(=O)/C=C\c2ccc([N+](=O)[O-])s2)c1 4578023 XZKCYPWAPBAFOJ-IOBHVTPZSA-N 441.446 4.813 30 50 IJEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)cc(OC)c1OC 9088221 LWAJYYBAIXLDSV-ZVBGSRNCSA-N 439.324 4.822 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc(Cl)ccc1OC 19642585 RDGJXEBDDKRYGL-UHFFFAOYSA-N 444.944 4.533 30 50 IJEA COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8817143 FESRLAFEBQJZPO-NRFANRHFSA-N 434.879 4.522 30 50 IJEA C=CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3noc(C(F)F)n3)c2)cc1OC 253421691 FFJSGGDFBIBYMD-CSKARUKUSA-N 427.407 4.900 30 50 IJEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Br)c1 1075124 MTDHCVRKGQHAJO-UHFFFAOYSA-N 443.370 4.548 30 50 IJEA Fc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCC3)n2)cc1 3158725 PPUFXAQLPNFBRY-UHFFFAOYSA-N 439.335 4.617 30 50 IJEA biogenic COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(Br)cc1 13960036 WLGWAHUNUBLGHC-YCRREMRBSA-N 427.298 4.666 30 50 IJEA CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)cc1 15856290 ISMBVCFQNZNCEW-PFONDFGASA-N 438.480 4.638 30 50 IJEA CCCNC(=O)c1c(/N=C/c2ccc(COc3cc(C)c(Cl)c(C)c3)o2)cnn1C 2798355 IPDNYOFBVOLPBR-OPEKNORGSA-N 428.920 4.753 30 50 IJEA CN(Cc1ccc(C#CC(C)(C)O)cc1)CC1CCN(CCc2ccc(Cl)cc2)CC1 12022615 DQUBQKIXZQCJPO-UHFFFAOYSA-N 439.043 4.849 30 50 IJEA CCc1nc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)nn1-c1ccccc1 735546986 UTBIBOUDMNQSJT-UHFFFAOYSA-N 436.515 4.886 30 50 IJEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)c1 12835444 MVGVIUXBEAKEAS-RUZDIDTESA-N 425.528 4.697 30 50 IJEA Cc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 15856303 YZMCQWQRHAGZPT-PFONDFGASA-N 444.516 4.548 30 50 IJEA Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C(N)=O)c2ccc(Br)cc2F)n1 170638470 ATYMIUDWDHDURK-CYBMUJFWSA-N 448.239 4.501 30 50 IJEA COc1ccc([C@@H](CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1OC 1775975886 LYTYAJUOPTYMFB-ACGJQVIASA-N 436.487 4.588 30 50 IJEA CC[C@@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 2873512 HJWVPCCDUUPUKG-IXBOPPFXSA-N 443.345 4.894 30 50 IJEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641561 GSFFRALGTHMSLX-UHFFFAOYSA-N 444.472 4.601 30 50 IJEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 105214391 XSVHTARFIJBVCC-VRKIRTPKSA-N 427.287 4.785 30 50 IJEA CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)c1 2381248 OGLFXQNZEQCOMI-KEBDBYFISA-N 433.331 4.745 30 50 IJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(C)cc2)n1C 12572622 GYCDPPGVHQWUFY-LJQANCHMSA-N 426.973 4.682 30 50 IJEA CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 9679110 QVCBBPSWDMDKIL-AVRWGWEMSA-N 447.531 4.629 30 50 IJEA O/N=C1\C[C@H]2N[C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@H]1c1ccccc1 245256985 VKKWQGOIAYICRL-XBGLBBOQSA-N 444.531 4.864 30 50 IJEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)nc21 1154256 XDZMDLSNXVFJNS-UHFFFAOYSA-N 432.534 4.506 30 50 IJEA O=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 19848304 GJTCXGJKOOIOJG-UHFFFAOYSA-N 447.354 4.690 30 50 IJEA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccccc3C#N)nc21 9782783 YATXLMDKCMBPEV-LJQANCHMSA-N 430.537 4.771 30 50 IJEA C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1 2860112 LLKGANLUQOGCRI-UHFFFAOYSA-N 433.562 4.985 30 50 IJEA Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C 9041746 AHQGBDMJZUJCCC-INIZCTEOSA-N 441.490 4.513 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 9861065 ALHZBTXOFILISB-XMMPIXPASA-N 443.499 4.525 30 50 IJEA COCCOC(=O)[C@](C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(C)(C)C)cc1 43065453 AWSZRJQNBMEZOI-QHCPKHFHSA-N 447.453 4.837 30 50 IJEA in-vitro O=C1/C(=C\c2ccc3c(c2)CCO3)C[C@@](O)(C(F)(F)F)C/C1=C\c1ccc2c(c1)CCO2 252666132 AOVPDGLGIALNRM-UBZUOPBPSA-N 442.433 4.680 30 50 IJEA C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(OC)c(OC)c1)Nc1ccccc1-2 3000971 AGFSOKXRQOPQSR-LJQANCHMSA-N 442.928 4.990 30 50 IJEA Cc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6459734 AZGFIOJAYMTYNX-KROBSHITSA-N 433.504 4.618 30 50 IJEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccs2)cc1 8827519 MVTCFDAIYNPEGB-KRWDZBQOSA-N 426.519 4.776 30 50 IJEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1C 9356726 QNOLTYVRAZMSAG-QFIPXVFZSA-N 441.499 4.538 30 50 IJEA COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 9359419 DUYFXLFGVVOIQS-OAQYLSRUSA-N 448.406 4.525 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 19770228 ZBTFNBZUHCSGGU-UWJYYQICSA-N 429.944 4.666 30 50 IJEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1 1202104 VXEJASWATSMMIH-DEOSSOPVSA-N 427.500 4.825 30 50 IJEA C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccc(OC)cc1 3177150 ACOUXJAYJHQUTP-UHFFFAOYSA-N 444.354 4.692 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 6239987 ALHZBTXOFILISB-DEOSSOPVSA-N 443.499 4.525 30 50 IJEA COc1ccc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc1 6296199 GAOPTGIHXSGPCZ-UHFFFAOYSA-N 445.338 4.705 30 50 IJEA CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1cc(Cl)ccc1OC 8385126 ROVSFDMUZJHHOP-NWIBBQCFSA-N 445.972 4.946 30 50 IJEA Ic1cccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)c1 32609440 KNTNGFAGMQZNBA-NKVSQWTQSA-N 434.306 4.621 30 50 IJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1c(F)cccc1Cl 170615405 SEDUWTHKTPGRTO-JTSKRJEESA-N 432.875 4.816 30 50 IJEA COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 1009959 UTFDOTNVFTZXCW-QHCPKHFHSA-N 431.536 4.641 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 2926833 DCXZUZIXFBQATC-CJFMBICVSA-N 449.522 4.767 30 50 IJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9088383 QUZNCFPARDLOTM-XMMPIXPASA-N 443.499 4.525 30 50 IJEA COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccc(C)c(C)c2)N(C)C1=O 17084385 ZXBNHEXWUMRTNU-GLEDVZQVSA-N 431.945 4.556 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 19770200 DCXZUZIXFBQATC-CPJSRVTESA-N 449.522 4.767 30 50 IJEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1OC 253413172 UAXMNWLHNZMJJV-AIRTYWKNSA-N 428.440 4.761 30 50 IJEA biogenic CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 1153712 RPUUGRZJHFKSPK-QHCPKHFHSA-N 446.478 4.786 30 50 IJEA COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)/C=C/c1ccccc1 2542904 VWHGNWYBBARYKV-CFJDQPRKSA-N 445.544 4.943 30 50 IJEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19315101 KRPIXTIYOPISTG-QHCPKHFHSA-N 439.552 4.794 30 50 IJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19760673 DJKAJCJVJPXYLX-NBGIEHNGSA-N 428.532 4.929 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1Cl 100191070 GOGMZHBCKSYJFV-WOOPDLCSSA-N 438.955 4.660 30 50 IJEA Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2n1 2768289 MVCMRWNDBQCTAZ-NSHDSACASA-N 444.511 4.707 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 13882321 QAHHOYDDXXGFCG-RUZDIDTESA-N 447.531 4.724 30 50 IJEA Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)c12 15799443 KSDUXMOLUFIUIV-UHFFFAOYSA-N 425.561 4.861 30 50 IJEA COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)c1 1153920 DITUUDROIBGTBR-QHCPKHFHSA-N 444.487 4.660 30 50 IJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1Cl 6090188 JLMASIYSUHFGTF-XOJPMGEXSA-N 440.927 4.970 30 50 IJEA CC(C)(CO)[C@H](NCCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1cccs1 239761611 CJXAVEMKESPEMG-HXUWFJFHSA-N 431.627 4.628 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1Br 1130228 BZPACXPALNCRHD-XCLFUZPHSA-N 442.309 4.577 30 50 IJEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 19760783 BWRAWXJUGZENEW-KBMIEXCESA-N 447.531 4.714 30 50 IJEA C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2sc3c(c2c1=O)CCC3 944657 JXUYCWXYAJUWNK-UHFFFAOYSA-N 435.574 4.897 30 50 IJEA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)C#Cc2ccccc2)CC1 14957172 AMMNDNXRYQMECZ-UHFFFAOYSA-N 442.490 4.847 30 50 IJEA O=C(O)[C@@H](Cc1cscc1C(F)(F)F)NCc1c(F)cccc1OCC(F)(F)F 2325877410 QNBLMRFJHKRCNL-CYBMUJFWSA-N 445.356 4.633 30 50 IJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1Cl 6090187 JLMASIYSUHFGTF-JYYJXNPCSA-N 440.927 4.970 30 50 IJEA Cc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 6459762 AZGFIOJAYMTYNX-LXGWOEDASA-N 433.504 4.618 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 16730579 PLEJMMQKXZICNT-HSZRJFAPSA-N 449.547 4.774 30 50 IJEA N#Cc1cccc(OC2CCN(C(=O)c3ccc4c(c3)ncn4Cc3ccccc3)CC2)c1 1875255868 ZPDYPLDJDJGRBB-UHFFFAOYSA-N 436.515 4.640 30 50 IJEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1060985 XQCKSJWNHILLJV-UHFFFAOYSA-N 446.572 4.820 30 50 IJEA CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2ccc(OC)cc2)s1 2807816 ZSBPSDJAKHULPA-INIZCTEOSA-N 434.443 4.625 30 50 IJEA C=CCOc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC 16196221 PHJQRKRTISJUDI-RUZDIDTESA-N 440.499 4.908 30 50 IJEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 17097360 HFPHKLUMSXQRCY-ABAIWWIYSA-N 431.275 4.906 30 50 IJEA CCc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 8780561 CAQUCIBDGQDLEA-BKMJKUGQSA-N 445.559 4.800 30 50 IJEA Cc1nc(-c2cccc(Br)c2)ccc1/C(O)=N/[C@H]1CCCc2nn(C)cc21 328589498 RSOHDBGBORDEDI-IBGZPJMESA-N 425.330 4.935 30 50 IJEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccco1 1118838 SZVOKPVZESUCHC-NFBKMPQASA-N 445.471 4.829 30 50 IJEA C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2scc(-c3ccccc3)c2c1=O 632130 ZBWPJAJEFMSNMY-UHFFFAOYSA-N 439.606 4.662 30 50 IJEA O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 12275929 GOMFQOTWSUTRJN-UYPRLEJESA-N 430.489 4.676 30 50 IJEA O=C(/C=C/Nc1ccccc1I)c1ccc(Br)cc1 899177 LRWGNFWWOCHGGI-MDZDMXLPSA-N 428.067 4.862 30 50 IJEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O 19760780 BWRAWXJUGZENEW-DFBJGRDBSA-N 447.531 4.714 30 50 IJEA CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2cc([N+](=O)[O-])ccc21 38152094 BGABGXIVKDUNFQ-UHFFFAOYSA-N 446.507 4.921 30 50 IJEA in-vitro CCCCCCCN(C)C(=O)COCC(C)(C)COCC(=O)N(C)CCCCCCC 100653988 WAPYYUBRXJPGKE-UHFFFAOYSA-N 442.685 4.903 30 50 IJEA COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](/N=C\c1ccccc1)CC2 104250772 IHVMRCPFTAYPNY-UXLQVQPCSA-N 431.488 4.552 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 8837556 XPVFLNWPZKNUMS-GOSISDBHSA-N 440.908 4.978 30 50 IJEA CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OCC)c(OCC)c2)cc1 13568585 IKVACRCQGSUKKO-CTNGQTDRSA-N 449.547 4.887 30 50 IJEA C#CCCC1(CCC(=O)Nc2ncc(C3CCN(C(=O)OC(C)(C)C)CC3)s2)N=N1 2325894946 ZUEXVXSQRWYBCJ-UHFFFAOYSA-N 431.562 4.552 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccccc2OCCCOc2ccccc2OC)SC1=S 15857144 DOFPKYRAJMKNTH-LTGZKZEYSA-N 441.574 4.930 30 50 IJEA CC[C@@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 663966 NXVOUXPWFHWQQU-SNVBAGLBSA-N 426.489 4.674 30 50 IJEA C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc3c(c2)OCO3)cc1 15072930 IFEYZPCCSDMNRE-UHFFFAOYSA-N 436.895 4.784 30 50 IJEA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 1201835 ZKBAZPZQAAALNH-CJFMBICVSA-N 431.532 4.953 30 50 IJEA C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 2544704 HWOQMAGDYDGPDX-UHFFFAOYSA-N 440.594 4.804 30 50 IJEA C=CCN(C(=O)CSc1nnc(-c2ccc(C)cc2)o1)c1nnc(-c2ccccc2)s1 2883282 GKXNKOKJTSKWMQ-UHFFFAOYSA-N 449.561 4.875 30 50 IJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 2981070 QXFRIEMZWNOFRY-XMMPIXPASA-N 433.504 4.636 30 50 IJEA Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8922715 AUDILDPZSDCYHS-NRFANRHFSA-N 435.911 4.514 30 50 IJEA O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 18163205 IDPKCPWQWUXAHQ-UHFFFAOYSA-N 444.292 4.828 30 50 IJEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 252428672 UFGCTMJRHAWPPK-KQTZGURUSA-N 448.522 4.806 30 50 IJEA COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccccc1Cl 4291050 RYDJNQMIWBFVFA-QFIPXVFZSA-N 436.899 4.541 30 50 IJEA C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 824735 PSBJBNVAYINEBH-OVKIHRCZSA-N 435.479 4.565 30 50 IJEA CCOc1c(O)ccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1[N+](=O)[O-] 16267722 WZSITKMSMMVDAB-NVNXTCNLSA-N 433.873 4.553 30 50 IJEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nccs1 2118055 PNWUQWJIPVZWIK-UHFFFAOYSA-N 426.470 4.888 30 50 IJEA C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 9846153 BVLFFKVLISBJNK-DEDYPNTBSA-N 436.895 4.577 30 50 IJEA COC(=O)C1=C(C(=O)c2ccccc2Cl)[C@@H](c2ccc(Cl)c(C)c2)N(C)C(=O)N1C 1875347805 XMDPPBYJUFGJNX-GOSISDBHSA-N 447.318 4.650 30 50 IJEA CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 8439418 WLQKXNWRJSCCFV-JOCHJYFZSA-N 435.520 4.657 30 50 IJEA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)C4=CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 1848443754 YLZUMNXGXFXZNQ-SDAWVMJDSA-N 428.613 4.893 30 50 IJEA C=CCNC(=O)C(=Cc1ccc(OC(C)C)cc1)NC(=O)c1ccc(OCCCC)cc1 2049286374 QABZLFRRNRFEOC-UHFFFAOYSA-N 436.552 4.726 30 50 IJEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 1201919 VXZUKRAFFSJKCM-XOBRGWDASA-N 436.335 4.684 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 9012221 NCWYVRBZBKFVHY-OAQYLSRUSA-N 432.407 4.512 30 50 IJEA CCCOc1cc(OCCC)c(C#CCN2CCCCC2)cc1C#CCN1CCCCC1 2896317 CSSVNXGJNGGIQG-UHFFFAOYSA-N 436.640 4.939 30 50 IJEA Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n2c2ccccc12 628287 XJRIUNNECCROEG-ZDUSSCGKSA-N 447.589 4.980 30 50 IJEA CC[C@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 663963 NXVOUXPWFHWQQU-JTQLQIEISA-N 426.489 4.674 30 50 IJEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(Br)cc1 4126013 INPHUYBKHYUQGI-MRXNPFEDSA-N 429.295 4.548 30 50 IJEA C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2N=C(c3cccs3)SC2=NC1=O 8742411 HOFLFCOCSHRQEF-NCLMWPBWSA-N 428.926 4.634 30 50 IJEA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 8934878 SAVWQOLOEMTOGA-DEOSSOPVSA-N 444.531 4.966 30 50 IJEA CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 16345378 YKVSPWSTXCBDND-SCLBCKFNSA-N 439.581 4.870 30 50 IJEA N#CCSc1ccccc1NC(=O)CN1CCCCC[C@@H]1C[C@@H](O)c1cccs1 229428328 PBBPPVVNHGVISJ-IEBWSBKVSA-N 429.611 4.671 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 1201260 SHWVRBBIWSTVKO-UZUQRXQVSA-N 437.923 4.883 30 50 IJEA O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 16265282 RMUITHVTPXLAEL-WJDWOHSUSA-N 439.221 4.962 30 50 IJEA N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2c3ccc([N+](=O)[O-])cc3C=C[C@H]21 17308292 YGLFAXTULYVLRE-GVAUOCQISA-N 446.466 4.879 30 50 IJEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1 20135497 BRBYUEUVJUBFJY-NRFANRHFSA-N 426.582 4.792 30 50 IJEA CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 43443163 JTOFFHFAQBLPTM-UHFFFAOYSA-N 442.118 4.924 30 50 IJEA C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(C)c(C)c1 55520509 OPHBSCZBWVXKMO-TYGLDRHGSA-N 435.549 4.652 30 50 IJEA C=CCc1ccc(OCCOc2c(Br)cc(C=O)cc2OCC)c(OC)c1 2875962 KJCLKIINBIJDGG-UHFFFAOYSA-N 435.314 4.855 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 16730576 PLEJMMQKXZICNT-QHCPKHFHSA-N 449.547 4.774 30 50 IJEA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2oc(-c3ccccc3)nc2C#N)cc1 1857799232 RYHWFICBNZGXLU-UHFFFAOYSA-N 429.501 4.917 30 50 IJEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl 2695866 YMKLNTKWWITMPW-FBCYGCLPSA-N 444.141 4.891 30 50 IJEA Cc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 9013698 QNWQMKLDUOUMPN-QFIPXVFZSA-N 425.467 4.767 30 50 IJEA O=C1c2ccccc2N[C@H](c2cn(Cc3c(F)cccc3F)nc2-c2ccccc2)N1O 17097886 AMBKELWIXNPKDN-QHCPKHFHSA-N 432.430 4.832 30 50 IJEA C=CC[C@]1(O)[C@H](C)[C@@H](c2cc(OC)ccc2OC)N[C@@H](c2cc(OC)ccc2OC)[C@H]1C 239284690 BXFWZVIPUFEVJH-GXWAJFKWSA-N 441.568 4.686 30 50 IJEA CCC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 9435104 MFCVBKLQWCIXSY-QFIPXVFZSA-N 427.500 4.940 30 50 IJEA O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1cc(Cl)ccc1Cl 15767577 JTIABFRNDUQKSM-HNNXBMFYSA-N 427.357 4.620 30 50 IJEA CCOc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 8439388 YZAFNVVEQNRXPO-VWLOTQADSA-N 431.532 4.839 30 50 IJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Cl)c1 15321592 MDBKIYPUZYYUMY-VTOVKPRRSA-N 426.900 4.580 30 50 IJEA O=C(CSc1nc2ccc(/N=C\c3ccc(Cl)cc3)cc2s1)N1CCOCC1 100399365 DEFPEUOTNNCCHS-UUYOSTAYSA-N 431.970 4.651 30 50 IJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OCc4cccnc4)c2)CC(=O)O3)C1=O 217677336 HNJAYDHKYZZTDK-HXUWFJFHSA-N 427.456 4.971 30 50 IJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OC(C)C)c(OC)c1 2861674 DQWBUKIFUSSRFP-HXUWFJFHSA-N 433.932 4.667 30 50 IJEA C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(Cc4cnc5ccccc5c4)c(=O)c23)C1 11790222 DCWAYBCKCWRVED-FQEVSTJZSA-N 444.604 4.810 30 50 IJEA O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)c1cccnc1 16400482 UBNPEJLBJQIRPW-UHFFFAOYSA-N 426.288 4.554 30 50 IJEA CS(=O)(=O)/N=C(\O)c1cc(Cl)c(COc2ccc(Cl)c(Cl)c2)cc1F 97758761 VHPXWPAGHGHDCK-UHFFFAOYSA-N 426.680 4.629 30 50 IJEA C[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C 20551475 WIDBZZGVPKLGQB-INIZCTEOSA-N 449.580 4.855 30 50 IJEA O=[N+]([O-])c1ccccc1C/C(=N/Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1)C1CC1 1875262283 UGAGHCICAUWHMO-NTFVMDSBSA-N 442.401 4.886 30 50 IJEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1 9014875 BZXKFPVSVFNBGH-INIZCTEOSA-N 440.215 4.957 30 50 IJEA N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2c3ccc([N+](=O)[O-])cc3C=C[C@H]21 17308294 YGLFAXTULYVLRE-ISJGIBHGSA-N 446.466 4.879 30 50 IJEA CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 8743876 ZZRYYUIYFIHXRV-MRXNPFEDSA-N 425.535 4.680 30 50 IJEA O=C(/C=C\c1ccc([N+](=O)[O-])s1)c1cncc(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1 25693803 XZKCYPWAPBAFOJ-SOSXVSKCSA-N 441.446 4.813 30 50 IJEA COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95669851 XOCNYZFAMHDXJK-UHFFFAOYSA-N 428.091 4.534 30 50 IJEA N#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1 95831105 UPUHOZJQHUIMOV-DEOSSOPVSA-N 426.472 4.551 30 50 IJEA CCOC(=O)[C@@H]1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 253388789 GJQUNXDSRNLPMS-LNLAPVODSA-N 436.420 4.512 30 50 IJEA C[C@]12CC[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]43C)[C@H]1CC[C@H]2O 1772492621 VUKILELVYWEYTE-VNGUIBHLSA-N 440.584 4.592 30 50 IJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccncc1Br 25695319 JRTIXCSWNXFRJE-UHFFFAOYSA-N 429.358 4.817 30 50 IJEA CCc1c(C(=O)OC[C@@H](C#N)Cc2cccs2)cnn1-c1ccc(Br)cc1 2325825000 YXUWQLIXMDYEQN-CQSZACIVSA-N 444.354 4.798 30 50 IJEA N#C[C@@H](C(=O)N1CCCCC1)[C@H](CC(=O)c1ccccc1)c1ccc(Br)cc1 624426 CFARRRSDEAZGKY-NHCUHLMSSA-N 439.353 4.958 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16732127 PCBGMBJDEQESMG-QHCPKHFHSA-N 446.478 4.706 30 50 IJEA CCN1CCS/C1=C\C=Nc1ccc(N=C/C=C2/SCCN2CC)cc1C(=O)O 334157903 SJASLJVJLSYCIO-HAPBLRQFSA-N 430.599 4.610 30 50 IJEA COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 688379 QSLYUBGFUKGBIS-HSZRJFAPSA-N 431.536 4.641 30 50 IJEA COc1ccc2nc(N3CCN(C)CC3)c(/C=C/C(=O)C34CC5CC(CC(C5)C3)C4)cc2c1 170600519 YPCFJGSQUBZHIG-ZZXKWVIFSA-N 445.607 4.794 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccncc2)cc1 19644836 RIHPDXNXLIKYNO-NBGIEHNGSA-N 446.547 4.651 30 50 IJEA CCOc1cc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19890895 APLBUJWWEJKPRL-JOCHJYFZSA-N 446.507 4.688 30 50 IJEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 9086131 SXWMAAGMEREZFE-QHCPKHFHSA-N 437.536 4.569 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 19646082 SIKQKZBBOALQKB-CLOONOSVSA-N 447.531 4.629 30 50 IJEA CCC(CC)N(C(=O)CCc1c(C)nc2c(C#N)cnn2c1C)[C@@H]1CCCc2cccnc21 170617607 LYKZOKDJWUQUJM-HSZRJFAPSA-N 444.583 4.640 30 50 IJEA C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(C)n(CCc3ccc(O)cc3)c(=O)c21 218095598 MURJWQPWOUQLIQ-JOCHJYFZSA-N 445.515 4.501 30 50 IJEA biogenic C=CCn1c(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1 2690126 WRIXKIOESWXNQA-KRWDZBQOSA-N 430.533 4.985 30 50 IJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(F)c(F)c2)cc1 19774726 JBLPVAFYIZBOTK-HSZRJFAPSA-N 439.458 4.685 30 50 IJEA CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 25781708 FROBCXTULYFHEJ-OAHLLOKOSA-N 443.887 4.798 30 50 IJEA biogenic,in-vitro COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1 2543214 ORUIQUCSBHZSCH-JQUAZWMLSA-N 449.507 4.774 30 50 IJEA COc1cc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)ccc1O 2773674 DCOQESNAUVLWLQ-RUZDIDTESA-N 442.515 4.710 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 2844995 KYMUSLFZNSAOOI-CLOONOSVSA-N 448.538 4.816 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 13387789 SDRXCWPXEGGJHJ-FQEVSTJZSA-N 445.874 4.702 30 50 IJEA C=C(C)CN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1cccnc1)C2 14998506 HIGKEWGQZXFUBT-DEOSSOPVSA-N 445.588 4.969 30 50 IJEA C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)SC1=S 1197266 JFOUQCMRMRMUPA-LDADJPATSA-N 445.949 4.955 30 50 IJEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(C)c1 2452182 PVBVSFSAZZTUTG-UHFFFAOYSA-N 443.370 4.933 30 50 IJEA CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 8817908 GWCKYFZYMLJEMN-GOSISDBHSA-N 437.496 4.758 30 50 IJEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1c(C)cccc1C 1124015 FZVSWZSVZDQNDQ-ZLWNKQBNSA-N 437.565 4.848 30 50 IJEA C#CCOc1c(I)cc(CNc2cc(Cl)ccc2C)cc1OC 2838529 JLACKNHAQMKJMJ-UHFFFAOYSA-N 441.696 4.886 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 651759 RKSCFHHPXCLTBH-MHECFPHRSA-N 435.495 4.759 30 50 IJEA CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(OC)c2OC)C1=O 6489668 ZLLBRPUXRPXDRH-ATVHPVEESA-N 445.924 4.901 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1OC 707605 PAGRLAYEIJBNRK-WNSKOXEYSA-N 437.923 4.883 30 50 IJEA N#CCCN(CCCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 1834093 KOAPBBDSUCCRKA-UHFFFAOYSA-N 449.532 4.799 30 50 IJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 9295955 JQTSPVLWPOICJS-MFOYZWKCSA-N 429.881 4.612 30 50 IJEA CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 2751013 PQFLATZTAZEPFL-INIZCTEOSA-N 448.577 4.827 30 50 IJEA CCCCCCCCCCCCCCOCCOCCOCCOCCOCC(=O)O 100090646 NEEIQNHHOHZZBE-UHFFFAOYSA-N 448.641 4.855 30 50 IJEA C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc4sc5ccccc5n34)c2C#N)C1 1895134 APCJSFZCLBEXOG-LLVKDONJSA-N 439.591 4.733 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 13387780 NDGGDNVEJNYLHI-HXUWFJFHSA-N 427.884 4.563 30 50 IJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 9109553 ZGODENBIYKKLIC-IBGZPJMESA-N 438.823 4.620 30 50 IJEA C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCCC3 641513 ACIMAEYFDVCLHV-UHFFFAOYSA-N 439.606 4.952 30 50 IJEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 8837555 XPVFLNWPZKNUMS-SFHVURJKSA-N 440.908 4.978 30 50 IJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc(Br)cc1 9122230 VRAIJBVXWFUHLF-INIZCTEOSA-N 441.306 4.689 30 50 IJEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccccc1F 13617264 BJLLZWPJIUJHLI-ZVQQDINOSA-N 443.430 4.706 30 50 IJEA CC(C)(C)OC(=O)N1CCOc2ccc(N=C(O)c3ccc(Br)cn3)cc2C1 328592933 ANIDEJKGNJHXKJ-UHFFFAOYSA-N 448.317 4.610 30 50 IJEA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)cc1C 879234 RKPCAGWALUWMCB-UHFFFAOYSA-N 447.560 4.588 30 50 IJEA CSc1nnc(C)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 20617957 AOLQRNNNJCKCST-UFWORHAWSA-N 441.738 4.779 30 50 IJEA COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N@@+](C)(Cc1ccccc1)CC3)OCO2 247639619 GKJIFNWAKLZNLW-FUFSCUOVSA-O 445.539 4.615 30 50 IJEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 13285576 BXGTYUOHBCXACL-IBGZPJMESA-N 438.351 4.787 30 50 IJEA O=[N+]([O-])c1cc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)ccc1Cl 9087921 HBWGRVSCIXZRQO-QGMBQPNBSA-N 438.694 4.814 30 50 IJEA CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CCCC1=O)N2 16361221 RMARYIIBGGLATP-HNNXBMFYSA-N 435.471 4.854 30 50 IJEA CC1(C)Oc2ccc(/C(Cn3ccnc3)=N\OC(=O)c3ccc4ccccc4c3)cc2O1 2382215004 HAHPBHJWRHEGQZ-MEFGMAGPSA-N 427.460 4.805 30 50 IJEA COC(=O)[C@H](c1ccccc1)C(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O 641294 KTUHMCBYAAWDBV-HXUWFJFHSA-N 440.536 4.962 30 50 IJEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 2057112 HJSUQSMHZYUYNP-IBGZPJMESA-N 438.351 4.787 30 50 IJEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1 2190629 AYLPJVSTJFXELX-OAQYLSRUSA-N 433.495 4.539 30 50 IJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 9122229 VRAIJBVXWFUHLF-MRXNPFEDSA-N 441.306 4.689 30 50 IJEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccccc2F)n1C 12205850 QUJJFMKEWWASEX-GOSISDBHSA-N 430.936 4.513 30 50 IJEA Cc1c(O)cc2c(c1O)C(=O)C(O)=C([C@@H]1C[C@@]3(C)CC[C@@](O)(C3)[C@H]3[C@H]1CCC3(C)C)C2=O 2332925095 IBBDDBXOMBFECN-ITIBATAKSA-N 440.536 4.591 30 50 IJEA C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 985914 DVTAWMSCCHRJNB-UHFFFAOYSA-N 428.579 4.975 30 50 IJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 2928192 YNGOQBWTGSOKOZ-UQBPGWFLSA-N 445.515 4.730 30 50 IJEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 9240865 RWPPJAOABDQUQI-JOCHJYFZSA-N 448.906 4.831 30 50 IJEA C=CCCC(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3cc(F)ccc32)CC1 12150902 WMVIAVAMYQSBDM-UHFFFAOYSA-N 437.515 4.989 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 1464650 KWUBSWBNKHCCBQ-LJQANCHMSA-N 437.496 4.892 30 50 IJEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 8818050 GHWMODBGJILZEF-FQEVSTJZSA-N 427.884 4.563 30 50 IJEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 1464649 KWUBSWBNKHCCBQ-IBGZPJMESA-N 437.496 4.892 30 50 IJEA FC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Br 95697016 JPQGQPTZDXLRAY-UHFFFAOYSA-N 446.941 4.872 30 50 IJEA in-vitro CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@H]1C(=O)Nc1ccccc1 2325809591 MNAJMYPSQAAHPQ-GVAUOCQISA-N 442.490 4.948 30 50 IJEA C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 673195 ZQNPAASLSLJOJN-UHFFFAOYSA-N 427.961 4.769 30 50 IJEA COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1OC 19782235 CLGRCLXEQMFLRT-UHFFFAOYSA-N 444.516 4.556 30 50 IJEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 252694911 RTKFWGFLHGHLEO-WRRVINCMSA-N 444.579 4.582 30 50 IJEA biogenic Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 9312559 WLTWPRSAZVOGSV-INIZCTEOSA-N 446.315 4.936 30 50 IJEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1 1132351 JXFFFUDTDLWZCZ-FQEVSTJZSA-N 445.544 4.635 30 50 IJEA C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1C 1123189 DFSPKQPHANYSRM-UHFFFAOYSA-N 449.605 4.982 30 50 IJEA C=CCNc1nc(CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 20607357 PNYKGGMSLCSZDD-UHFFFAOYSA-N 442.488 4.804 30 50 IJEA C=C(C)COc1c(Br)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OC 1194613 QNBPSCYZVKQKSE-IUXPMGMMSA-N 446.272 4.896 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)c(Cl)c1 6458864 RTGOHPPWDUQPCA-LJQANCHMSA-N 446.286 4.964 30 50 IJEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccncc2)cc1 19644830 RIHPDXNXLIKYNO-CPJSRVTESA-N 446.547 4.651 30 50 IJEA C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 33820684 WFZKUWGUJVKMHC-NABJBPAWSA-N 432.645 4.676 30 50 IJEA in-vitro COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1OC 253413173 UAXMNWLHNZMJJV-WQFTWXBESA-N 428.440 4.761 30 50 IJEA biogenic C[C@H](c1ccccc1)n1c(SC[C@H](O)c2ccc(C#N)cc2)nc2ccccc2c1=O 763232595 PPNLQMLEBRKTIT-HXOBKFHXSA-N 427.529 4.703 30 50 IJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 2926898 BXFSYCVMJBNURV-QFIPXVFZSA-N 442.625 4.653 30 50 IJEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 8433276 PNPHORJHXXQVLL-QFIPXVFZSA-N 437.536 4.526 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1 13464964 HTRITZQUAKWOAU-HSZRJFAPSA-N 441.524 4.916 30 50 IJEA CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 844179 VNLWFPRWPATSPO-RUZDIDTESA-N 447.531 4.545 30 50 IJEA CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 8385162 GWEUAOVDDMRLAS-VUDXFGETSA-N 435.471 4.994 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 55132134 ZHNUEGQYVHAZLT-SANMLTNESA-N 436.615 4.725 30 50 IJEA C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 900722 VGXCVJYJBDMTEG-GYSYKLTISA-N 448.543 4.625 30 50 IJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 2055275 NXTOWGKAEVAEDV-QHCPKHFHSA-N 427.541 4.795 30 50 IJEA COc1ccc(/C=N/OC(=O)COc2cccc(C)c2C)cc1COc1ccc(F)cc1 2814090 CXGJVVUAPNZMMB-MZJWZYIUSA-N 437.467 4.986 30 50 IJEA C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3[N+](=O)[O-])c3ccccc23)SC1=S 1160093 QVANCSIMFNFTSA-NDENLUEZSA-N 435.530 4.985 30 50 IJEA CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 2229870 HUAQYPDQQMVYEM-UHFFFAOYSA-N 434.993 4.578 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 8743609 DIJJPGMCGADQCV-QFIPXVFZSA-N 432.451 4.791 30 50 IJEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9240598 OFTZJYPSGFLGFV-IBGZPJMESA-N 435.277 4.627 30 50 IJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1c(F)cccc1Cl 170615407 SEDUWTHKTPGRTO-VGSWGCGISA-N 432.875 4.816 30 50 IJEA CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 8415476 JJAJZPTWJMPPCX-HXUWFJFHSA-N 427.426 4.707 30 50 IJEA O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(F)c1)c1ccco1 8837084 MKLJLPCLXLXJEF-GOSISDBHSA-N 438.411 4.950 30 50 IJEA Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)no1 21722762 FCKNHEWSTRHOEO-QHCPKHFHSA-N 434.521 4.664 30 50 IJEA C=C(C)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 2232377 SQFSXDKEZJNVHY-UHFFFAOYSA-N 448.329 4.718 30 50 IJEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 16116148 BBELGKOAHJITEZ-QFIPXVFZSA-N 448.910 4.550 30 50 IJEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1Cl 2858920 CLTFPPQAFOYPIL-UHFFFAOYSA-N 428.945 4.832 30 50 IJEA COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(C)o2)cc1 6407861 XRQZDPSRFVTDLH-XMMPIXPASA-N 435.520 4.944 30 50 IJEA C[C@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1c(Cl)ccc(F)c1Cl 170031233 GIXNNVOMGTZNCH-JTQLQIEISA-N 427.112 4.549 30 50 IJEA C=CCc1ccc(OCCOc2ccccc2/C=C2\SC(=S)N(C)C2=O)c(OC)c1 2977259 DJVFQZGZQDYJSV-QNGOZBTKSA-N 441.574 4.713 30 50 IJEA CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 9069183 ZIZMGODUDKAFJA-OAQYLSRUSA-N 434.517 4.710 30 50 IJEA OCCC#Cc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc1 11821045 UVSALJDSJMSZIW-MUUNZHRXSA-N 445.651 4.862 30 50 IJEA CCN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 55225993 DXRBVRPPHGJWOP-MHZLTWQESA-N 448.651 4.594 30 50 IJEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccs1 2376774 OXPNUFPXGJDXQQ-UHFFFAOYSA-N 449.399 4.994 30 50 IJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 15836815 QLORMINIWQLKCW-QFIPXVFZSA-N 449.482 4.977 30 50 IJEA CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)cc1 16688477 NPFLQOJDWCRAJN-DJKKODMXSA-N 431.657 4.730 30 50 IJEA CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CC/N=C(/O)c1cc(F)cc(Cl)c1O 328598895 OTDBNFVZFLKTEO-INIZCTEOSA-N 431.895 4.612 30 50 IJEA C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 662927 BULSESVVCQJJLW-IMRQLAEWSA-N 449.576 4.939 30 50 IJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8900053 GFKYRXUHPGBVOH-JOCHJYFZSA-N 428.444 4.682 30 50 IJEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 20255435 VAMURWKGDLJNOA-OAQYLSRUSA-N 426.944 4.650 30 50 IJEA C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 2965066 XADZBCZPFGOPKH-XSFVSMFZSA-N 441.574 4.679 30 50 IJEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O 19760786 BWRAWXJUGZENEW-CLOONOSVSA-N 447.531 4.714 30 50 IJEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 9350423 RWQNBHZVJBCANE-OAQYLSRUSA-N 434.517 4.709 30 50 IJEA CCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 53289870 QYYYEQHPABAALE-UHFFFAOYSA-N 449.020 4.588 30 50 IJEA N#Cc1c(NC(=O)Cc2ccccc2)n(CCc2ccccc2)c2nc3ccccc3nc12 1776005098 BAPYFVUITJEULP-UHFFFAOYSA-N 431.499 4.880 30 50 IJEA CCOC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2cnc(-c3cccc(Cl)c3)cc12 633073 RWGRTOLZVLMKDG-UHFFFAOYSA-N 429.863 4.934 30 50 IJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2F)o1 2770038 KOJFDJMODDMYPI-QHCPKHFHSA-N 443.446 4.668 30 50 IJEA CC(C)(C)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 2461487 MXKOZWOYSSWYSM-UHFFFAOYSA-N 429.767 4.626 30 50 IJEA Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)Nc1c(F)c(F)c(F)c(F)c1F 2781015 LSYQZOLTECDLJP-BYPYZUCNSA-N 448.136 4.787 30 50 IJEA CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(F)F)cc1 20606200 VXPUTINUTKUPIN-OAQYLSRUSA-N 428.479 4.685 30 50 IJEA O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1cncc(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1 25693811 XZKCYPWAPBAFOJ-IJIVKGSJSA-N 441.446 4.813 30 50 IJEA N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2c3ccc([N+](=O)[O-])cc3C=C[C@@H]21 8809661 YGLFAXTULYVLRE-SDHSZQHLSA-N 446.466 4.879 30 50 IJEA Cc1cc(C)c(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)cc2)c(C)c1CC(=O)O 782252718 XTOZYCZQXBFQNQ-HSZRJFAPSA-N 448.544 4.695 30 50 IJEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 2820161 JKMPTDMUNQLZOP-JOCHJYFZSA-N 437.561 4.974 30 50 IJEA COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 16916875 VARMMZSQFVVUGX-TYGLDRHGSA-N 431.517 4.860 30 50 IJEA O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 17097356 UJTHIHCNSPWZIX-OCCSQVGLSA-N 431.275 4.906 30 50 IJEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 19536070 VFTYKWFECKNQNX-FQEVSTJZSA-N 431.916 4.508 30 50 IJEA biogenic,in-vitro COc1ccc(-c2nnc(S)n2N=Cc2ccc(OC)c(OCc3ccccc3)c2)cc1 239174362 PXBFEAZUEIFSCE-UHFFFAOYSA-N 446.532 4.712 30 50 IJEA CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 726631 ZTFUBUHAVFAYFK-QHCPKHFHSA-N 425.525 4.548 30 50 IJEA COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1COc1ccc(Cl)cc1 2573502 IPZIADRGVPQARS-NUGSKGIGSA-N 442.850 4.709 30 50 IJEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 16731571 AIRXVTNTFOJZML-HSZRJFAPSA-N 435.520 4.600 30 50 IJEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 19770227 ZBTFNBZUHCSGGU-DYESRHJHSA-N 429.944 4.666 30 50 IJEA biogenic CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 20023523 MHTGKXDPFSAYBK-IBGZPJMESA-N 433.335 4.523 30 50 IJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 96298927 VSABCQWFCNSOKP-OAQYLSRUSA-N 442.512 4.638 30 50 IJEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1 16399788 OBTMPLBPPALFSK-UPCLLVRISA-N 442.544 4.538 30 50 IJEA COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 752191 GLGKQIQLKWHGEP-DEOSSOPVSA-N 447.531 4.748 30 50 IJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccncc1 1066054 FRFPCUNGVLQVDD-DVECYGJZSA-N 430.548 4.914 30 50 IJEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C 2055360 ZJNSEPVDUDIOCP-HSZRJFAPSA-N 441.568 4.658 30 50 IJEA COc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC 100005184 LSKIWUDUESUEPQ-NRFANRHFSA-N 428.525 4.563 30 50 IJEA O=[N+]([O-])c1ccc(Cl)c(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 244673577 HRXJZSXOXAXJRF-UHFFFAOYSA-N 428.688 4.984 30 50 IJEA CN(C)C[C@H](C/N=C(/O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccc(Cl)cc1 328592018 NYWKODFAZWCDSR-HNNXBMFYSA-N 436.339 4.593 30 50 IJEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 12718579 MQLSPKSPKDFRGB-QHCPKHFHSA-N 431.576 4.842 30 50 IJEA C=CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 13914415 VEGFZQXELFPANI-HXUWFJFHSA-N 441.915 4.570 30 50 IJEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 253499941 RTKFWGFLHGHLEO-WUXPCJCZSA-N 444.579 4.582 30 50 IJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 781639 DVOXKVZRXWDEIQ-HJPURHCSSA-N 437.923 4.883 30 50 IJEA C=CCn1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)n1 11821402 XHMJDJYKDSFHBR-HSZRJFAPSA-N 431.540 4.558 30 50 IJEA CN(C)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 95532338 XLKXFYMQMKUAID-SIHNDCSESA-N 444.560 4.918 30 50 IJEA