smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N)cc2O)cc1 2165098 DGSZSWUESOALAC-UHFFFAOYSA-N 419.547 4.464 30 50 HIEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1cccc(C)c1 12099888 ZZVMRTWZWFQDEM-UHFFFAOYSA-N 408.527 4.003 30 50 HIEA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCC4)ccc12 935664 WDVOQRWIHOOXDB-ZDUSSCGKSA-N 408.479 4.319 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(OC)cc1 2450760 MBHCFVNWEPOTIV-UHFFFAOYSA-N 408.527 4.487 30 50 HIEA Cc1cc(C)c(C#N)c(SC[C@H](O)C[S@@](=O)c2ccc(C(C)(C)C)cc2)n1 4978405 FLRDSWCWZAJOGJ-SOKVYYICSA-N 402.585 4.128 30 50 HIEA COc1ccc(/C(C)=N\N=C2/NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1 9363678 PFJDADSLLGBQOU-VXHGTMSESA-N 421.444 4.268 30 50 HIEA O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@H]1CCCO1 16400411 QOWPKOSJJXLZSU-GFCCVEGCSA-N 419.293 4.024 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COC)c1 648995 DQFHPDDHFJTAKY-OAQYLSRUSA-N 413.514 4.009 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(O)cc1 2844219 IAPCWILQLNQMGA-KSFYIVLOSA-N 407.441 4.066 30 50 HIEA CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CCC2 4536382 GQFHYRWUMJITKU-OAQYLSRUSA-N 415.555 4.350 30 50 HIEA CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 13827839 WFDXOXNFNRHQEC-GHRIWEEISA-N 403.394 4.093 30 50 HIEA in-vivo COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)c1 4916408 YEUYCNSFDGJIQW-CXAGYDPISA-N 411.885 4.362 30 50 HIEA C=CCCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12459169 APSDJIWEHMGKCG-UHFFFAOYSA-N 404.938 4.348 30 50 HIEA CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc([N+](=O)[O-])cc32)C(=O)C1 100150159 HPRTZYUKPYEWFQ-IBGZPJMESA-N 411.454 4.288 30 50 HIEA Cc1cc(C)nc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1 5031422 JEYUGZPZLQWEIC-YDZHTSKRSA-N 413.441 4.300 30 50 HIEA CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc1 5795427 VNLPQVPTLITAJC-YBFXNURJSA-N 402.321 4.318 30 50 HIEA CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 19838087 XLCKUDBADPUXEG-HHHXNRCGSA-N 410.565 4.015 30 50 HIEA N#Cc1cccc(COc2cccc(CN3CCC[C@@H](c4n[nH]cc4C(=N)O)C3)c2)c1 328604056 IGXJOXYQALKLIT-HXUWFJFHSA-N 415.497 4.123 30 50 HIEA C#CCCC1(CCC(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2cccnc2)N=N1 2325894677 HLOPECNDZDDSSC-UHFFFAOYSA-N 423.904 4.058 30 50 HIEA C=CCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C(=O)NC1=S 12343691 CHGSIKFIUIMKIM-ATVHPVEESA-N 414.939 4.304 30 50 HIEA C(#CCn1cnc2ccccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22023046 CCUWNECASTXMEV-UHFFFAOYSA-N 420.560 4.447 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C/C23c4ccccc4[C@@H]4C2[C@H]4c2ccccc23)cc1 102318500 JKCRTKWRONFTTP-COTAUOOESA-N 400.503 4.070 30 50 HIEA O=C(Nc1nc2ccccc2s1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 3029123 AFPIRIQWPFEQKB-LBPRGKRZSA-N 424.244 4.430 30 50 HIEA CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 4914384 OYTZERAPCULBGO-RBUKOAKNSA-N 405.494 4.271 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)s1 5818720 AXCZJODIMQGIOX-INIZCTEOSA-N 411.870 4.283 30 50 HIEA Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)c(C)c1 18254918 GEBDRQBSGVVLOE-STZFKDTASA-N 407.539 4.340 30 50 HIEA CC(C)(C)OC(=O)N1CCC(COc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 169935547 BOEUCYCOVZAUIG-UHFFFAOYSA-N 417.355 4.012 30 50 HIEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)n1 1104227 XMYLLHWNWDBMGT-UHFFFAOYSA-N 415.931 4.473 30 50 HIEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 1168357 RGZGTPIFERAKLK-AQTBWJFISA-N 411.479 4.335 30 50 HIEA N#Cc1c(NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)sc2c1CCCC2 3833333 RYRPXBQQXJUFEW-UHFFFAOYSA-N 413.484 4.014 30 50 HIEA CCOC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 4696119 MGUHCTBVYJHWQN-WJDWOHSUSA-N 414.414 4.278 30 50 HIEA C=CCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c(OC)c1 997961 LJVCCPOSAAXPII-UHFFFAOYSA-N 415.511 4.168 30 50 HIEA C=C(C)CN(CC)C(=O)c1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C 14992133 IYZPGPQSHYOHKY-UHFFFAOYSA-N 424.526 4.379 30 50 HIEA COc1ccc(-n2c(NN=C(C)C)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 985777 KSYGCVCGDXWYNP-UHFFFAOYSA-N 412.515 4.115 30 50 HIEA CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 677302 UIWPZGOXFIUCAR-QHCPKHFHSA-N 423.509 4.456 30 50 HIEA COc1ccccc1N1CCN(/N=C/C(Br)=C/c2ccccc2)CC1 1898077 RKHCTWJGYKCZRD-MXXLVYNCSA-N 400.320 4.239 30 50 HIEA O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21 3861447 WWAABJGNHFGXSJ-UHFFFAOYSA-N 423.273 4.415 30 50 HIEA endogenous,in-man FC1(F)C(F)(F)C(F)(F)C(F)(I)C(F)(F)C1(F)F 95698065 WYRAAMGCHCLHRD-UHFFFAOYSA-N 407.948 4.277 30 50 HIEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(c2ccccc2F)CC1 1775975289 GPKSKPMWXINDCL-QZTJIDSGSA-N 406.436 4.422 30 50 HIEA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 12709849 TVHDFRJNBBQEAY-JOCHJYFZSA-N 422.544 4.499 30 50 HIEA CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 4632421 PSOMCSHLGSQJRB-LJQANCHMSA-N 414.889 4.128 30 50 HIEA Cc1ccc(S(=O)(=O)/N=C(/Nc2nc(C)cc(C)n2)Nc2cccc(C)c2C)cc1 13517482 YRGYWUYFTRCMJY-UHFFFAOYSA-N 423.542 4.288 30 50 HIEA O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)cc1 980605 GBNHARIVPGFONT-UHFFFAOYSA-N 401.393 4.306 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9013791 RVXOMPOZQSKCQA-FQEVSTJZSA-N 400.390 4.378 30 50 HIEA O=S(=O)(N/N=C\c1cn(Cc2ccccc2)c2ccccc12)c1ccc(F)cc1 30860413 KTZAGMLIVUCEDH-OYKKKHCWSA-N 407.470 4.141 30 50 HIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)ccc1O 253396207 AWPHHJYETVUPEM-QREGZJMFSA-N 414.413 4.458 30 50 HIEA biogenic C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1 5833611 MDFMHRVVHAVTQC-HMMYKYKNSA-N 417.534 4.228 30 50 HIEA C=CCn1c(SCC(=O)c2c(C)n(C)c3ccccc23)nnc1-c1ccncc1 7462844 XQRKLODTHWLJBA-UHFFFAOYSA-N 403.511 4.301 30 50 HIEA CCCCCCCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 2313118 ZKIBZSVCUBDFCQ-UHFFFAOYSA-N 418.538 4.215 30 50 HIEA CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1 4819909 XALOVXRCQVXGRS-UHFFFAOYSA-N 403.265 4.199 30 50 HIEA O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4915507 FUTRQVGXHFEHQJ-HIFRSBDPSA-N 414.820 4.392 30 50 HIEA COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)ccc1O 25762967 ZRIAGNFQYWMBJI-QFIPXVFZSA-N 422.456 4.147 30 50 HIEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 100789683 IVVWLDYTZQJKJZ-WAJXORSJSA-N 406.869 4.060 30 50 HIEA O=C(CC1=C(c2ccccc2)CCC1=O)NC[C@H](c1ccccc1F)N1CCCC1 827801691 ZXJIZYBPVLHFHQ-HSZRJFAPSA-N 406.501 4.286 30 50 HIEA CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 4856957 IREDVZHMAXTESP-JLHYYAGUSA-N 400.482 4.442 30 50 HIEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4915948 CLUKQSKTHOMFSS-ZWNOBZJWSA-N 402.859 4.314 30 50 HIEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)c1 5445777 GGSDOJJSONOJND-QFIPXVFZSA-N 415.445 4.487 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 19770233 XKYPLGHGIXQHAK-UTKZUKDTSA-N 413.489 4.152 30 50 HIEA CC(=O)N[C@H](CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1)c1ccc(C)cc1 487449774 XMIASXZIZWYMHO-OAQYLSRUSA-N 418.522 4.120 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 2185571 HKLFTVOXFHVUHI-NTKDMRAZSA-N 415.489 4.483 30 50 HIEA COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)C(=NO)[C@H]2C)cc1OC 5042493 LDBBYHGSBIPQDA-CYTJWVDNSA-N 414.502 4.209 30 50 HIEA C=CCN(CC=C)C(=O)c1sc2ncnc(NCc3ccccc3OC)c2c1C 14979605 TYIOVCPMHGFTAQ-UHFFFAOYSA-N 408.527 4.435 30 50 HIEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1Cc1nc2ccccc2[nH]1 218375646 RJEPCXKRYNXJEZ-UHFFFAOYSA-N 421.913 4.052 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 1062906 REFXNPCYFLRUJG-XXBNENTESA-N 402.494 4.395 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc([N+](=O)[O-])ccc2C)C[C@@H]1c1cccc(OC)c1 1079967 DTIYAOZTKPREMZ-KNQAVFIVSA-N 424.453 4.144 30 50 HIEA CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1 3410543 YTNBBLSEZWZZQF-UHFFFAOYSA-N 406.417 4.032 30 50 HIEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(N2CCOCC2)cc1 4998757 BYYCPEVTNUMVHZ-CCEZHUSRSA-N 401.304 4.484 30 50 HIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 1857798980 ILFHATIKAXUHNX-RTWAWAEBSA-N 400.482 4.153 30 50 HIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccccc4F)CC3)o2)cc1 1857799058 MEQXMAJNCPTNLK-MOPGFXCFSA-N 418.472 4.292 30 50 HIEA CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccncc1 5931334 BXJNJJCREKDEQP-WBMJQRKESA-N 410.543 4.256 30 50 HIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3\C[C@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1 226502465 JCIGLNNBGVGJTH-ILCKVSQXSA-N 412.559 4.113 30 50 HIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)o2)cc1 1857799319 WFXSDBUAKSSULS-RTWAWAEBSA-N 418.472 4.292 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCCC3 628645 WLZBDXBTQMZDNO-UHFFFAOYSA-N 411.552 4.254 30 50 HIEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 2816283 WWKLBQOIOPEACZ-OAQYLSRUSA-N 415.505 4.398 30 50 HIEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC 6819541 MUVIQNKLKDPARV-ZBFHGGJFSA-N 411.885 4.362 30 50 HIEA CC1(C)OB(c2cccc(COc3ccc(Br)cc3F)c2)OC1(C)C 304411163 CRCKDLZBDKWIQN-UHFFFAOYSA-N 407.088 4.466 30 50 HIEA CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(C(C)C)cc3)NC2=O)cc1 4754376 UIHUWLVNFSZAGV-PGLVWIQMSA-N 423.538 4.151 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 1204430 XCMJYVYIWWZJRQ-MWTRTKDXSA-N 421.468 4.369 30 50 HIEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)S2)cc1 2668983 JOLHSDMPNFWGLR-ZTBJCTOSSA-N 421.353 4.224 30 50 HIEA Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N(C)C)n1 4474700 CMWBEJXPLWZTNT-FSJBWODESA-N 404.453 4.056 30 50 HIEA C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(C)c2)c1 5794649 FUNQRNSPCYXPBE-BWAHOGKJSA-N 421.522 4.258 30 50 HIEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1nc(-c2cccnc2)nc2ccccc12 252572606 ZMNDVRQLLJCYSE-IBGZPJMESA-N 420.520 4.274 30 50 HIEA CC[C@H](C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O 1196823 JLKZSNDEWBYHLO-DJJJIMSYSA-N 421.522 4.148 30 50 HIEA CCOc1ccccc1[C@@H]1CC(=O)N(N(C)C)C2=C1C(=O)C[C@@H](c1ccccc1)C2 1429778 KONOUAZLPLFOKH-ICSRJNTNSA-N 404.510 4.279 30 50 HIEA Cn1ncc(/N=C/c2ccc(OCc3ccccc3)cc2)c1C(=O)NCc1ccco1 2798263 XNJVCHBLPAKZQA-AFUMVMLFSA-N 414.465 4.273 30 50 HIEA CCc1nnc(S)n1/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C 5576558 RPIIMPSFGSQSJJ-VXLYETTFSA-N 404.337 4.181 30 50 HIEA Cc1c(C#N)c(NC(=O)CN(C)[C@H]2CCCc3ccccc32)n(C[C@H]2CCCO2)c1C 239432776 WJZJCVIFLLEKRI-OFNKIYASSA-N 420.557 4.104 30 50 HIEA COc1ccc(-c2noc(C3CCN(c4oc([C@@H]5C[C@H]5C)nc4C#N)CC3)n2)cc1 2050025095 SPWFJYAZPYFQKF-CXAGYDPISA-N 405.458 4.112 30 50 HIEA COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc(OC)c(OC)cc1OC 2549249 PDLQDNAYWRDPQN-FIFLTTCUSA-N 414.454 4.034 30 50 HIEA C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 19973813 VXSXNILJHFIFDI-UHFFFAOYSA-N 411.885 4.062 30 50 HIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl)[C@H]1C=C[C@H]2C1 100789686 IVVWLDYTZQJKJZ-ARESVWRPSA-N 406.869 4.060 30 50 HIEA C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 2998864 WOAHILYHROYRIM-UHFFFAOYSA-N 412.869 4.489 30 50 HIEA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)c(C)c1 12578482 PJXREWXCYDUMNQ-OAQYLSRUSA-N 404.510 4.013 30 50 HIEA COc1ccc([C@](C#N)(CCCNC[C@H]2COc3ccccc3O2)C(C)C)cc1OC 5614037 YHSPQGOSGCYPER-CPJSRVTESA-N 424.541 4.331 30 50 HIEA C=C(CN1CC[C@@H](c2ccc(F)cc2)C1)C(=O)N[C@@H](c1ccccc1)c1cccnc1 2325826218 UMIAGYXZEBSNQJ-NOZRDPDXSA-N 415.512 4.472 30 50 HIEA CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 5489260 RFYVGVDTYHBHNK-QHCPKHFHSA-N 417.509 4.395 30 50 HIEA C=CC[C@@H]1CC=C[C@@H](C)N1Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 11663617 AXPPFRVVKFZUEV-TZIWHRDSSA-N 413.587 4.015 30 50 HIEA Cc1cc(NN2CCN(c3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N 631138 PRUYTNFPQJQWTC-UHFFFAOYSA-N 416.916 4.470 30 50 HIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 2055189 LGXYGOKELYHROK-FQEVSTJZSA-N 401.478 4.009 30 50 HIEA COc1cc(/C=N/Nc2nnc(Cl)c3ccccc23)cc(Br)c1O 4858017 VIMCAAPVWJPZLN-UFWORHAWSA-N 407.655 4.206 30 50 HIEA C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2ncnn21 16400719 ZEMHNXBBXXMGQV-FQEVSTJZSA-N 421.888 4.424 30 50 HIEA Cc1cc(Br)c(O)c(/C=N/n2c(S)nnc2-c2ccc(F)cc2)c1 1875264373 CBTUVUUIWGOKFD-UFWORHAWSA-N 407.268 4.032 30 50 HIEA N#Cc1cc2c(nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)C1CCN2CC1 8590751 BCAFVZUSWHMWMG-UHFFFAOYSA-N 418.444 4.400 30 50 HIEA Fc1ccccc1-n1ncc2c1CCC[C@H]2NCc1ccc(C#Cc2cncnc2)cc1 12745232 VEVOGWYSKLSCEH-XMMPIXPASA-N 423.495 4.368 30 50 HIEA N#Cc1ccccc1CN1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857700304 SAENQZJELBSJGF-XMMPIXPASA-N 417.553 4.157 30 50 HIEA N#C[C@]1(C(=O)O)CC12CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 725240414 DGAALXFPTIPMMY-DEOSSOPVSA-N 402.450 4.016 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)c(Cl)c1 5045114 KEGXGXWSTOSVFD-INIZCTEOSA-N 410.253 4.120 30 50 HIEA Fc1nc(F)c(F)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1F 20494396 SUKTVOKLUXWLCT-UHFFFAOYSA-N 414.712 4.032 30 50 HIEA COc1cccc2cc([C@H]3CC(c4cccc(C#N)c4)=NN3C(C)=O)c(Cl)nc12 239619503 BFBRYBJFUULORK-LJQANCHMSA-N 404.857 4.466 30 50 HIEA CCCCN1C(C)=C(C(C)=O)C(C(F)(F)F)=N[B-]1(c1ccccc1)c1ccccc1 334157482 ZIAMXXPGCTYWJQ-UHFFFAOYSA-N 413.272 4.225 30 50 HIEA O=C1N/C(=N/N=C/c2ccccc2Cl)S[C@H]1Cc1ccc(Br)cc1 6142414 MUGGNJUNZACNOB-VYXQJKENSA-N 422.735 4.267 30 50 HIEA CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)ccc1O 1175860 DGRAHKHGLHXDKG-OJLHXUGZSA-N 417.465 4.487 30 50 HIEA CCc1cccc(C)c1NC(=O)COc1c(C#N)cnc2c(OC)cc(OC)cc12 170603551 RIQXJINQSFXFOU-UHFFFAOYSA-N 405.454 4.012 30 50 HIEA C[C@H](O/N=C(/N)c1cccc(CN2CCCCC2)c1)c1noc(-c2ccccc2)n1 170616321 BUTLORPJUJDYTO-KRWDZBQOSA-N 405.502 4.121 30 50 HIEA O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@@H]1c1ccc2c(c1)OCCO2 2323085 BWZTUCLEQOOEHR-DNQXCXABSA-N 406.409 4.499 30 50 HIEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)c3ccccc3oc2=O)cc1OC 218082183 VDAPFKKGJHQCGA-KRWDZBQOSA-N 424.449 4.157 30 50 HIEA biogenic COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CCC2 18081241 AJTBHHLBHXFEPM-JOCHJYFZSA-N 403.482 4.005 30 50 HIEA C#CC[C@]1(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)CCCN1C(=O)OC(C)(C)C 253432083 IWEZZKHBCXJXKP-SPYBWZPUSA-N 402.457 4.017 30 50 HIEA COc1ccc(CCCC(=O)Nc2c(C)c(C)nn2-c2ccc(C#N)cc2)cc1OC 1360770820 MBUCGDVOKZGOJN-UHFFFAOYSA-N 418.497 4.339 30 50 HIEA N#Cc1ccc(N2CCCN(c3nc4cc(Br)cnc4s3)CC2)cc1 2325841528 YRHLYNSBCOUESA-UHFFFAOYSA-N 414.332 4.042 30 50 HIEA CCCCCCCC(=O)N1C[C@H](C)[C@H](NC(=O)[C@@H](O)c2ccc3ccccc3c2)C1 2325872045 FXXMVXALGUHZJK-ANJVHQHFSA-N 410.558 4.197 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H](CC(=O)OC)c2ccc(-c3ccccc3)cc2)N=N1 2325894760 NONFILQGKDPIMW-NRFANRHFSA-N 403.482 4.430 30 50 HIEA CCN(CC)C(=O)c1sc(NC(=O)c2cc(Cl)ccc2OC)c(C#N)c1C 1200858 KPDSYNZMPYHVMT-UHFFFAOYSA-N 405.907 4.325 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 2055485 KBJMELLKXXIOLC-GOSISDBHSA-N 402.288 4.146 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1 245227051 XNMTUWSDEQIYCH-RFZWDSQWSA-N 406.869 4.295 30 50 HIEA CCOC[C@H](C)CS(=O)(=O)Nc1ccccc1/C(O)=N/[C@H](C)c1ccccc1 328595772 DYWZNTRVIKPWOK-DLBZAZTESA-N 404.532 4.167 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 6781549 RTAYVFRIVMCGHD-OAQYLSRUSA-N 423.509 4.217 30 50 HIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc4c3CCOC4)n2)cc1OC 2325866351 IBKFCYMSRLWBAP-SFHVURJKSA-N 420.490 4.390 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COC)c1 648992 DQFHPDDHFJTAKY-NRFANRHFSA-N 413.514 4.009 30 50 HIEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 4998286 REQHZCVWLLKNQK-UHFFFAOYSA-N 408.502 4.395 30 50 HIEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 27547757 YAJYHNFDXXBVPK-HSZRJFAPSA-N 419.500 4.498 30 50 HIEA C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)ccc3OC)c2C)C(C(=O)OC)=C1C 16291396 UUDSWHOLHMQSRO-ZHZULCJRSA-N 420.509 4.270 30 50 HIEA CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1 17081889 CTXJCTBCGNUMBG-JMKVTYIUSA-N 400.479 4.042 30 50 HIEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1 1775976729 UFFQPRZJNZRRKW-RTWAWAEBSA-N 402.473 4.279 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 5595986 KJNJKKHVFWZCAZ-NRFANRHFSA-N 414.417 4.373 30 50 HIEA O=S(=O)(/N=C(/NCc1ccccc1)c1ccc(F)cc1)c1ccc(Cl)cc1 13153372 DTSDNADUUUPBPU-UHFFFAOYSA-N 402.878 4.404 30 50 HIEA OC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F 60272606 YTJDSANDEZLYOU-UHFFFAOYSA-N 410.154 4.311 30 50 HIEA in-vitro CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 100554636 LCWGFOKKGFAUMH-QHCPKHFHSA-N 403.478 4.146 30 50 HIEA N#Cc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1 169753410 QJTKOCCWUWMVTC-IBGZPJMESA-N 405.889 4.001 30 50 HIEA O=C1CCC(c2ccccc2)=C1CC(=O)N(CCOc1ccccc1)C[C@H]1CCCO1 952989120 VGCAQYRWIQNNGA-JOCHJYFZSA-N 419.521 4.280 30 50 HIEA CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OCC)c1 1185181 JZDWXEBMTRVJAD-FOKLQQMPSA-N 409.914 4.275 30 50 HIEA C=CCOc1ccc(CNn2c(C)nnc2SCc2ccc(F)cc2)cc1OC 2861496 RWBYRZQFGYNDIS-UHFFFAOYSA-N 414.506 4.335 30 50 HIEA CCCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2 6400201 MDRZPQXKMKHPKH-CYBMUJFWSA-N 403.577 4.175 30 50 HIEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 9019387 PJZMUDBCLLSIAF-SFHVURJKSA-N 421.371 4.212 30 50 HIEA OCC#Cc1csc(CN2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c1 828644623 NXGFQZOXFDWTEL-UHFFFAOYSA-N 417.987 4.067 30 50 HIEA N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1 1775976731 UFFQPRZJNZRRKW-SFTDATJTSA-N 402.473 4.279 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 781157 QGJZULCMKPJIBW-LHSJRXKWSA-N 423.490 4.011 30 50 HIEA O=C1C(Nc2ccc(Cl)c(Cl)c2)=C(N2CCOCC2)C(=O)c2ccccc21 4819658 QEPOHKRTXQNXMS-UHFFFAOYSA-N 403.265 4.028 30 50 HIEA COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)ccc1OC(C)C 4987370 FHFBQEAYRARDPX-MJGOQNOKSA-N 421.493 4.192 30 50 HIEA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C1 245255417 HLIJUTRTSWJLDG-GGPKGHCWSA-N 414.509 4.463 30 50 HIEA N#C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 428797783 FEMBCBUDTNIRMF-KRWDZBQOSA-N 412.371 4.069 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 822732 YNRDWGXBRVTPFG-UHFFFAOYSA-N 415.312 4.320 30 50 HIEA C/C(=N/N=C1\NC(=O)[C@H](Cc2ccc(Br)cc2)S1)c1ccccc1 5047977 TZBFKCQJZQMBGZ-IXGURIBZSA-N 402.317 4.003 30 50 HIEA C/C(=N/c1ccccc1/C(=N/CCCN(C)C)NCCCN(C)C)c1ccccc1 5494453 ZNLZSEFTDSKMPT-HFTWOUSFSA-N 407.606 4.067 30 50 HIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)cc1 12718677 FYJBLWYNYOBAIO-HXUWFJFHSA-N 409.913 4.198 30 50 HIEA C/C(=N/NC(=S)Nc1ccc(F)cc1F)c1ccc(NC(=O)C(F)(F)F)cc1 17090536 RJQDJTUOGKVWFZ-MWYAZZEHSA-N 416.375 4.176 30 50 HIEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2860787 DSGUQIRLLQULJC-UHFFFAOYSA-N 421.551 4.395 30 50 HIEA CCOc1cc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)ccc1O 9356673 ZZTGJMZWHZGFEL-VXLYETTFSA-N 419.304 4.357 30 50 HIEA C=CCn1c(SCC(=O)NC2CC2)nnc1[C@H](C)Oc1cc(C)c(Cl)c(C)c1 17092553 VPQYMABUSWYDOF-AWEZNQCLSA-N 420.966 4.245 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19851285 QBMQAOHTZLIRAA-JOCHJYFZSA-N 420.440 4.161 30 50 HIEA Fc1ccc(N2CC[C@@H](CN=c3ccc(C(F)(F)C(F)(F)F)c[nH]3)C2)c(F)c1 1875351886 MOIOMUGZYIEDBH-NSHDSACASA-N 407.333 4.374 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccncc1 6905084 ARECEPNXWDJMSV-UHFFFAOYSA-N 403.870 4.049 30 50 HIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4nsnc4c3)n2)cc1OC 2325866126 AULIYXFXAMNPNP-CYBMUJFWSA-N 422.491 4.322 30 50 HIEA C#CCCC1(CCC(=O)NC2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325894983 GJGDXIKGDOZENB-UHFFFAOYSA-N 416.566 4.418 30 50 HIEA C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccco1 6142415 VPSUPNVJUMMGOX-DHXXWJELSA-N 418.316 4.105 30 50 HIEA CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 8738849 ZJEQYAGIHWSUAS-HXUWFJFHSA-N 420.490 4.320 30 50 HIEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(c2ccccc2F)CC1 1775975672 JYULNFSOMAYEQR-MSOLQXFVSA-N 406.436 4.422 30 50 HIEA C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S 1144560 VRQYZBIDHFATET-YBEGLDIGSA-N 402.453 4.251 30 50 HIEA O=[N+]([O-])c1ccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 15777259 WNHRRIUCAWPOLD-UHFFFAOYSA-N 415.858 4.496 30 50 HIEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 5445494 BKOCZVFNMZCGOD-OAHLLOKOSA-N 406.663 4.311 30 50 HIEA O=C1C(Cl)=C(NCc2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc21 263639954 PREFSVOFPNPSPS-UHFFFAOYSA-N 401.171 4.373 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(SC)cc2)cc1OC 4914354 KHSWXJNFRHQXBI-FUHWJXTLSA-N 423.534 4.430 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccc(F)cc1 5409235 MUPYKIHCSRDTRG-FQEVSTJZSA-N 406.388 4.138 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1F 6420782 VKFDASYKYSZGHD-FQEVSTJZSA-N 407.397 4.211 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1F 16731077 AXUQCVACFPAJMX-NRFANRHFSA-N 418.424 4.013 30 50 HIEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCc2c[nH]c3ccccc23)C1=O 2910679 NVPXLMDKHTZXFG-JXAWBTAJSA-N 414.461 4.188 30 50 HIEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(Cl)cc1)c1cccs1 9244101 MDZBVUODBPQUFT-CYBMUJFWSA-N 403.872 4.036 30 50 HIEA COc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 244900183 ZXSQYSLSXKOQFO-UHFFFAOYSA-N 413.521 4.425 30 50 HIEA C=CCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCCC)cc2)c(O)c2ccccc21 100551187 MYLYGUHQHVWJTI-UHFFFAOYSA-N 420.465 4.102 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2 2977411 OIKHTICIHGEDLI-HXUWFJFHSA-N 408.458 4.400 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1 5027540 OEEOWVHBBQDKLJ-YCRPNKLZSA-N 415.555 4.383 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)cc1F 16805576 JOMFDAGGBLZZCM-OAQYLSRUSA-N 418.424 4.013 30 50 HIEA COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 18250773 XZRCJLUGIDIOKV-DEOSSOPVSA-N 420.509 4.485 30 50 HIEA CC(C)(C)[C@@](O)(CC#CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 19972543 DIEVNKLYLIIXGU-RUZDIDTESA-N 421.541 4.044 30 50 HIEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 2242905 DAJQATYXTFTAOW-JOCHJYFZSA-N 406.457 4.441 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C/[C@]23c4ccccc4[C@H]4[C@@H](c5ccccc52)[C@@H]43)cc1 257346968 JKCRTKWRONFTTP-SELIEJDNSA-N 400.503 4.070 30 50 HIEA CC(C)CCNC(=O)C[C@H]1SC(=Nc2cccc(Oc3ccccc3)c2)NC1=O 746815114 WJEROVHOBRJTAH-LJQANCHMSA-N 411.527 4.250 30 50 HIEA C=CCN1C(=S)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 1114126 VOEVLEFUQLRVKX-SFHVURJKSA-N 413.930 4.165 30 50 HIEA CCCSC1=N/C(=C\c2ccc(OC(C)=O)c(Br)c2)C(=O)S1 4913317 YAQOJLJASQJQJB-WQLSENKSSA-N 400.319 4.488 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 19772340 MCZUECQATIWKAX-JLTOFOAXSA-N 401.528 4.074 30 50 HIEA biogenic CC1(C)OB(Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2)OC1(C)C 169965075 SPPMQSUZUWSMHY-UHFFFAOYSA-N 412.066 4.179 30 50 HIEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1cc(CN(C)C)ccn1 328607753 WYGVKXCCANUELZ-REWPJTCUSA-N 419.529 4.312 30 50 HIEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccccc1Cl 2861542 WFDQAWAHQHBCOH-UHFFFAOYSA-N 416.909 4.479 30 50 HIEA Cc1ccc(N/C(=N\C(=O)c2ccc([N+](=O)[O-])cc2)Nc2nc(C)cc(C)n2)cc1 18125993 PGCABADNOGLOMS-UHFFFAOYSA-N 404.430 4.030 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(OCc3ccncc3)c(OC)c2)N=N1 2325894776 PBHVGNOULMVATK-KRWDZBQOSA-N 406.486 4.202 30 50 HIEA Cc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 13800829 KLGTXKRPWFMKHB-SEYXRHQNSA-N 411.483 4.209 30 50 HIEA Cc1ccc(S(=O)(=O)OC[C@@H]2Cc3ccccc3N2C(=O)OC(C)(C)C)cc1 115458171 HVQXQXAFZNTWRY-KRWDZBQOSA-N 403.500 4.067 30 50 HIEA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1 239274801 ASAOGVYYVSTGTP-LMMKCTJWSA-N 405.546 4.168 30 50 HIEA Cc1cc(C)c(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)c(O)n1 328602751 CTHYYRAMGJIDSS-UWJYYQICSA-N 406.486 4.132 30 50 HIEA Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCn1ccnc1 2325743766 WWQCOSZAELBUPC-UHFFFAOYSA-N 424.526 4.469 30 50 HIEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(C)c([N+](=O)[O-])c1 16310789 ORCUAQQCJFNNGJ-NKFKGCMQSA-N 420.454 4.217 30 50 HIEA COc1cccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1 18128907 RRQBLEWUDXDVIC-JOCHJYFZSA-N 403.482 4.005 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 2062023 WCROIFUKTXHWHA-QHCPKHFHSA-N 421.468 4.416 30 50 HIEA OC(=Nc1nnc(C(F)F)s1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328607161 UYJKDPNOYSFQCT-UONOGXRCSA-N 405.430 4.086 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 2981053 OLZWTOPRHIZAJP-HXUWFJFHSA-N 415.555 4.202 30 50 HIEA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1 5045061 OGARTQAJJDFFRI-JOCHJYFZSA-N 406.457 4.441 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 19770440 BHFJGTSHHZWYLB-JPYJTQIMSA-N 403.478 4.317 30 50 HIEA CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 1117564 LWKPYFMWGCPPLX-NRFANRHFSA-N 420.440 4.263 30 50 HIEA O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 1150359 QASKTMLJSUWCMQ-HRBBJJPOSA-N 407.853 4.340 30 50 HIEA COc1ccccc1/C=N/N=C1/N=C(O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1 5102096 LYPLKOMGCWVFTA-XYHOIZSOSA-N 416.890 4.139 30 50 HIEA O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S 5649742 UIQIJZYBXGPBHU-RQZCQDPDSA-N 404.249 4.161 30 50 HIEA C=CCCC(=O)NC[C@@H]1Cc2cc(-c3cc(OC)ccc3OC)cc(Cl)c2O1 12217992 RXKPOELUTDZFOL-KRWDZBQOSA-N 401.890 4.410 30 50 HIEA C=CCc1cccc2cc(C(=O)N3CCN(c4c(C)cccc4C)CC3)c(=O)oc12 1063914 XXADYSWQCJQRIQ-UHFFFAOYSA-N 402.494 4.101 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccco1 4126811 UDLUGOXULVSFIK-UHFFFAOYSA-N 419.304 4.217 30 50 HIEA Cc1ccc(-c2noc([C@]3(C#N)Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)n2)cc1 230066893 IPYQTKGPGJMBNG-REWPJTCUSA-N 415.453 4.330 30 50 HIEA COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1 1009941 ZQKMCRJYZKHNBE-QFIPXVFZSA-N 403.482 4.005 30 50 HIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1 5045118 NKHSNUGAZYYLQY-QFIPXVFZSA-N 421.493 4.175 30 50 HIEA O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 1150354 QASKTMLJSUWCMQ-RGPPVUSESA-N 407.853 4.340 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccccn1 2349207 QRQOMILXMKRTBY-UHFFFAOYSA-N 401.495 4.410 30 50 HIEA C=CCc1ccc(OCCOc2c(Br)cc(C=O)cc2OC)c(OC)c1 2866700 VIKPCKJQVCIAGE-UHFFFAOYSA-N 421.287 4.465 30 50 HIEA C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccncc1 10447804 FRFPPIRRCNQKGB-UHFFFAOYSA-N 409.515 4.046 30 50 HIEA CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@@H]2C=CC=C[C@@H]21 19595400 VAFWWWKBPITWEN-KGOJFESUSA-N 406.493 4.415 30 50 HIEA CC1=CC(C)(C)N(C)c2cc3oc4nc(N)c(C#N)c5nc(N)c(C#N)c(c3cc21)c45 253495783 QWQWOKXIRGKPPW-UHFFFAOYSA-N 409.453 4.069 30 50 HIEA C=CCc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(OC)c1O 4894034 UAWKMTJIAIDPSI-UHFFFAOYSA-N 406.390 4.124 30 50 HIEA O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Br)cc(Br)c2O)c1 8767396 KACSQPKPAOKDBT-OMCISZLKSA-N 416.025 4.282 30 50 HIEA COc1ccccc1[C@@H](C)/N=C(/O)Cn1c(=O)oc2ccc(Br)c(C)c21 328593665 VNZPELBCBKRHAZ-GFCCVEGCSA-N 419.275 4.392 30 50 HIEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3scnc3c2)C1 1857723959 FAXIQMDQAYZHIB-INIZCTEOSA-N 407.495 4.108 30 50 HIEA CS[C@@H](CNC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2)c1cccc(Cl)c1 1875257423 GDYLWELPAKEBRK-QMFLXTPQSA-N 420.918 4.030 30 50 HIEA C#CCCC1(CCC(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C2)N=N1 2325895037 RPPQIBHCTHEYQJ-CEXWTWQISA-N 416.566 4.132 30 50 HIEA C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1Cl 1144291 DQZDYRJIJVFJEB-WOJGMQOQSA-N 412.873 4.227 30 50 HIEA CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1cccc(C(F)(F)F)c1)C(C#N)C#N 12379258 DZRQZSALJWHWRV-RBUKOAKNSA-N 417.362 4.435 30 50 HIEA CCOc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2CC)cc1 17089624 BUQREIIEHSRWOY-UHFFFAOYSA-N 413.528 4.028 30 50 HIEA COc1ccc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1Br 714730 COZSZCCELCJDST-SSDVNMTOSA-N 409.239 4.241 30 50 HIEA CC(=O)C1=C(c2ccc(F)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 4518288 XCHIWEZQAKGNCR-UHFFFAOYSA-N 400.479 4.013 30 50 HIEA CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 4914201 YCVFPGYTNBGJNI-KXBFYZLASA-N 421.493 4.107 30 50 HIEA COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CCC2 5130862 AJTBHHLBHXFEPM-QFIPXVFZSA-N 403.482 4.005 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1 100623250 XWELREAAZOGAJP-RCDICMHDSA-N 409.507 4.291 30 50 HIEA O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Br)cc1 8739597 HPRLZEQEEBWCES-VYXQJKENSA-N 422.735 4.267 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 2063644 PRVCYFTZENQXKD-JOCHJYFZSA-N 409.507 4.338 30 50 HIEA N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccc([N+](=O)[O-])c1 4845104 BYXATFOBLPNWQM-UHFFFAOYSA-N 412.405 4.287 30 50 HIEA CC(C)c1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1 17082580 UEVJYQVJLKBGBM-UUYOSTAYSA-N 402.907 4.166 30 50 HIEA C=C(C)COc1cc([C@H](CC(=O)OC)c2c(O)c3ccccc3oc2=O)ccc1OC 217988139 PNFQCQGPCIQHPH-KRWDZBQOSA-N 424.449 4.157 30 50 HIEA biogenic CC(C)[C@](C)(C#N)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 253427656 GJILALGSHOJRGS-NRFANRHFSA-N 419.356 4.445 30 50 HIEA O=S(=O)(/N=C(\c1ccccc1)N1CCCCC1)c1ccc(Br)cc1 4993684 UDBGASQQYUQZNW-CZIZESTLSA-N 407.333 4.071 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 5584125 LWOLTGAMSZPXGC-JOCHJYFZSA-N 414.461 4.177 30 50 HIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 9374642 RUCVKVZYJCJKSB-QGZVFWFLSA-N 416.246 4.353 30 50 HIEA CC(=O)Oc1ccc(/C(C)=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19826060 VFJDOAOXHRJGQU-LGUFXXKBSA-N 401.510 4.307 30 50 HIEA COc1cc(C=Nc2ccc(I)cc2C)cc(OC)c1OC 251045100 OQZRTTUOGGNWIT-UHFFFAOYSA-N 411.239 4.376 30 50 HIEA O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1cc(Cl)ccc1Cl 2968093 IGGAAEGQCQGXBC-UHFFFAOYSA-N 422.245 4.063 30 50 HIEA COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1 4181787 NBEMHMLPEJBGEC-ZVHZXABRSA-N 415.457 4.275 30 50 HIEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(F)c(Cl)c1)C1CCN2CC1 4707109 MXRQFEJLAFSTLG-UHFFFAOYSA-N 402.882 4.174 30 50 HIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 17057829 UEWZJBUREJJDAS-OAQYLSRUSA-N 418.449 4.240 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 19638122 YXAJQJMVPRELMH-SFHVURJKSA-N 404.304 4.369 30 50 HIEA Cc1c(CCC(C)C)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 19808490 WTAQHTNJBFDKAK-UHFFFAOYSA-N 405.546 4.000 30 50 HIEA CC1(C)CC(=O)C(=CNc2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)C(=O)C1 100319808 YCRFJRQYYHCKLM-UHFFFAOYSA-N 408.498 4.195 30 50 HIEA C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C1 239338701 KZKWECNOANXDFR-GGPKGHCWSA-N 413.525 4.036 30 50 HIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)cc1 263585623 KUNIPLHOIJFHHR-YLRSXTQRSA-N 416.385 4.123 30 50 HIEA biogenic C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 2828328 OBUMARLRYFVANQ-WJDWOHSUSA-N 400.887 4.176 30 50 HIEA CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100041687 VMRLNPHYYNLINM-UHFFFAOYSA-N 404.122 4.273 30 50 HIEA in-vitro COc1ccc(-c2noc(C3CCN(c4oc([C@H]5C[C@@H]5C)nc4C#N)CC3)n2)cc1 2050025097 SPWFJYAZPYFQKF-GUYCJALGSA-N 405.458 4.112 30 50 HIEA Cc1ccc(S(=O)(=O)/N=C(\N=S2CCCC2)C(Cl)(Cl)Cl)cc1 104213300 RSHBQULYLTVUEG-PDGQHHTCSA-N 401.768 4.048 30 50 HIEA CC(C)n1ncc2cc(NC(=O)Cc3ccc(Oc4ccnc(C#N)c4)cc3)cnc21 1875254505 OGKHPHNBHUUTTP-UHFFFAOYSA-N 412.453 4.252 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 2087835 QRBMJHMEYIAWHB-UHFFFAOYSA-N 412.536 4.116 30 50 HIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)cc1 5578658 NOOZGIZPGADGKB-DJKKODMXSA-N 407.268 4.400 30 50 HIEA CCNC(=S)NN=Cc1cc(Cl)ccc1OCCOc1ccc(C)c(C)c1 15685303 FKRPSAZSCNREIM-UHFFFAOYSA-N 405.951 4.233 30 50 HIEA C#CC[C@]1(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)CCCN1C(=O)OC(C)(C)C 253432078 IWEZZKHBCXJXKP-QMTMVMCOSA-N 402.457 4.017 30 50 HIEA C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1F 4811101 DGCIDCJGTCJSGJ-CQSZACIVSA-N 412.490 4.398 30 50 HIEA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)n1 198091722 VKNZXYHMNGMQRP-UHFFFAOYSA-N 420.315 4.057 30 50 HIEA in-vitro N#Cc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4218142 ACFGBBASKOIPEW-QHCPKHFHSA-N 412.445 4.093 30 50 HIEA in-vitro C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 5063561 ACVCXDKAHNLJMV-QGZVFWFLSA-N 420.538 4.239 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccccc2Cl)cc1 19898764 RUZQLMJSOMZAKI-IBGZPJMESA-N 413.857 4.092 30 50 HIEA C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 13881574 UYWPGMLECPUSRL-UYRXBGFRSA-N 408.479 4.235 30 50 HIEA COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC 19638158 YSLVDLWFGYFTRY-NRFANRHFSA-N 411.498 4.158 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1201717 ZFTRXPQENLFWAQ-VGOFRKELSA-N 418.449 4.129 30 50 HIEA NC(=S)N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 5042439 WCJMCOGCFXOIDL-LSFURLLWSA-N 404.326 4.072 30 50 HIEA C=CC/N=c1/scc(-c2ccccc2)n1NC(=O)c1ccc(Br)cc1 5480559 SOOHADDSLSDJJE-XUTLUUPISA-N 414.328 4.450 30 50 HIEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 1114246 IENMNNCLDJLOTN-UHFFFAOYSA-N 424.526 4.091 30 50 HIEA COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O 1006803 STOPSZCSKDJMSP-UHFFFAOYSA-N 419.271 4.291 30 50 HIEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 9019386 PJZMUDBCLLSIAF-GOSISDBHSA-N 421.371 4.212 30 50 HIEA Cc1c([C@@H](C)NCc2ccc(C#CC(C)(C)O)s2)cnn1-c1ccc(F)cc1F 14952337 FILCXVRIQARGRB-CQSZACIVSA-N 415.509 4.494 30 50 HIEA C=C[C@H](C)NC(=NCc1ccc2c(c1)CCN2C)N(C)Cc1cc2ccccc2[nH]1 2325871988 CUXLGZSASOUTJH-SFHVURJKSA-N 401.558 4.312 30 50 HIEA Cc1c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cccc1[N+](=O)[O-] 2881788 RAYXPMZXJBQHHE-SNVBAGLBSA-N 414.512 4.088 30 50 HIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc4c3CCOC4)n2)cc1OC 2325866350 IBKFCYMSRLWBAP-GOSISDBHSA-N 420.490 4.390 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(CC)cc1 14943884 QBGJAWNDGWEBRB-YVHKJVDXSA-N 423.534 4.104 30 50 HIEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cc([N+](=O)[O-])ccc1O 32523694 JTUUCCVYIDSCRW-FPOVZHCZSA-N 416.433 4.343 30 50 HIEA C=C1C[C@@H]2[C@H]3C=C(OC)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O 43757611 WNAXMHYJJJYQJJ-NWTKVHGZSA-N 412.526 4.325 30 50 HIEA N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 622065 JOPKKUTWCGYCDA-HSZRJFAPSA-N 412.445 4.093 30 50 HIEA in-vitro COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 12970162 ASBNPVSCZNDJOW-JOCHJYFZSA-N 423.509 4.255 30 50 HIEA O=C1/C(=C2/Nc3ccc(Br)cc3C2=O)Nc2ccc(Br)cc21 100360021 YCBBRNFFVPXEGQ-YPKPFQOOSA-N 420.060 4.340 30 50 HIEA COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1 2791202 IYRZUKFFSYUXED-SSDVNMTOSA-N 404.442 4.407 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 5800691 IRQZJCJPOAOEHK-QGZVFWFLSA-N 409.442 4.077 30 50 HIEA C[C@@H](CC(=O)c1cccc(Br)c1)C(=O)[C@@H](C#N)C(O)=Nc1ccccn1 328596694 QIVAVXBYPDPGSX-SWLSCSKDSA-N 414.259 4.050 30 50 HIEA COc1ccc(C2CC(=O)C(=CNc3ccc(Br)cc3)C(=O)C2)cc1 100424078 VTRRBXGNUVBVMF-UHFFFAOYSA-N 400.272 4.469 30 50 HIEA Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 869074 MSCJBUWOSHNZTL-UHFFFAOYSA-N 423.567 4.333 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OC 625718 VJUAZDSCBABZPH-SBUREZEXSA-N 403.478 4.230 30 50 HIEA COC(=O)c1ccccc1S(=O)(=O)/N=C(\Nc1ccccc1C)c1ccccc1 4998559 PLGJHEDWCAWYBO-UHFFFAOYSA-N 408.479 4.029 30 50 HIEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 19798060 UVTXOCAYKFCUOR-OAQYLSRUSA-N 410.470 4.439 30 50 HIEA CC(C)(C)[C@](O)(CC#CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 19972544 DIEVNKLYLIIXGU-VWLOTQADSA-N 421.541 4.044 30 50 HIEA C=CCNc1ncnc2c(P(=O)(OCC)OCC)cn(-c3ccc(C)cc3)c12 820488697 HUJBNMVSRXEFHV-UHFFFAOYSA-N 400.419 4.218 30 50 HIEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Cl)cc1 5864440 ZMYPFBCXMULJNO-CQSZACIVSA-N 401.919 4.346 30 50 HIEA N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(c2ccccc2F)CC1 1775975290 GPKSKPMWXINDCL-ROUUACIJSA-N 406.436 4.422 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 5800780 PZFDABDHQPPAJB-GOSISDBHSA-N 405.479 4.246 30 50 HIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 9046199 HJGXDKNQPMJBBF-HXUWFJFHSA-N 421.884 4.205 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(F)cc1 20135341 GCRXRBCWOIEFIL-HXUWFJFHSA-N 414.477 4.037 30 50 HIEA COc1ccc(Cl)cc1C(=O)N1CCN([C@H](C#N)c2cccc(Cl)c2)CC1 473568605 FHRXQTWZWYAITK-GOSISDBHSA-N 404.297 4.025 30 50 HIEA COc1ccccc1/C=N/N=C1/N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1 1212925 LYPLKOMGCWVFTA-BTZNOAQDSA-N 416.890 4.139 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1 257355961 DXUKESFRWHAYGS-GARZQROZSA-N 416.558 4.391 30 50 HIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F 2775713 GINKYSZMLNMTBI-OAQYLSRUSA-N 415.505 4.400 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)c1 4916412 YEUYCNSFDGJIQW-SUMWQHHRSA-N 411.885 4.362 30 50 HIEA CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O 8860531 HSMUPNYJCMYKJH-KRWDZBQOSA-N 423.487 4.146 30 50 HIEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)ccc2O1 13123439 ILTGJUUOUMYSPI-RNODOKPDSA-N 421.474 4.443 30 50 HIEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1 20150031 KTXHEYZXSPJALR-UHFFFAOYSA-N 405.546 4.144 30 50 HIEA CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(Cl)cc3)NC)C2=O)cc1 100563741 ZCVSDEWMRUNOQU-QGZVFWFLSA-N 417.918 4.011 30 50 HIEA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 2843312 FZROHFWUDZVNLM-UHFFFAOYSA-N 419.506 4.139 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccs1 12970146 YRUQBFFKIARYOL-LJQANCHMSA-N 415.511 4.068 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 19624786 JSYWIIHSOUQPJY-QHCPKHFHSA-N 416.521 4.472 30 50 HIEA C[C@]1(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1(Br)Br 2103471 CPGWYKURRPYOAT-CYBMUJFWSA-N 418.154 4.333 30 50 HIEA CC(=O)N1CC[C@@H](/N=C(/O)[C@@H]2C[C@]23CCOc2ccccc23)c2ccc(F)cc2C1 328606915 TYIFSUJUPIQHHJ-IMSXRSKXSA-N 408.473 4.316 30 50 HIEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 1857798979 ILFHATIKAXUHNX-NHCUHLMSSA-N 400.482 4.153 30 50 HIEA CCOC(=O)/C(=N/Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 2905270 OGKUXVLTZAEYFA-PGMHBOJBSA-N 415.298 4.064 30 50 HIEA CC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@@H]1c1ccco1 16676386 PHIITOSAVAFUIN-MRXNPFEDSA-N 423.450 4.483 30 50 HIEA OC[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 95671161 XKYXNXAJMRFZSX-REOHCLBHSA-N 416.080 4.284 30 50 HIEA in-vitro CSc1nn(-c2ccccc2)c(NC(=O)C[C@H](CC#N)c2ccccc2)c1C#N 483132128 SYJSYFAULAAKGD-KRWDZBQOSA-N 401.495 4.492 30 50 HIEA C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccco1 6142416 VPSUPNVJUMMGOX-GPAMEVQUSA-N 418.316 4.105 30 50 HIEA O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccco1)n1nc(C(F)(F)F)nc1N2 13816182 LADIOSBAWGGANY-SJCJKPOMSA-N 400.360 4.306 30 50 HIEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19535427 XTACSKBIFINGHA-JOCHJYFZSA-N 409.482 4.066 30 50 HIEA COc1ccc(-c2noc(C3CCN(c4oc([C@@H]5C[C@@H]5C)nc4C#N)CC3)n2)cc1 2050025098 SPWFJYAZPYFQKF-SUMWQHHRSA-N 405.458 4.112 30 50 HIEA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1 1202894 ZSVXXHYMGRQADR-LFVJCYFKSA-N 416.506 4.160 30 50 HIEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 2868242 YXKRIWUNVZQGAU-OAHLLOKOSA-N 423.498 4.156 30 50 HIEA C=C(Br)Cn1c(Br)nc(Br)c1Br 225793178 IMDYWBBYWZRLMD-UHFFFAOYSA-N 423.728 4.079 30 50 HIEA Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)cc1 226916611 METFVEQLPDBOOE-UTKZUKDTSA-N 420.538 4.213 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccncc1 2394598 PGRUGBKARQQRHL-UHFFFAOYSA-N 403.870 4.049 30 50 HIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F 2775712 GINKYSZMLNMTBI-NRFANRHFSA-N 415.505 4.400 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 5595908 YXQNBXXFMQJFPV-LJQANCHMSA-N 409.825 4.417 30 50 HIEA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nncn3C)c2C#N)C1 10800094 UCRNLRUUYOZBSD-LBPRGKRZSA-N 403.577 4.020 30 50 HIEA C[C@@H]1CCO[P@@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 19800740 FQVNDEYXCYMBGZ-QRRAURDBSA-N 423.638 4.107 30 50 HIEA CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 726510 MYRYPBUEKAPHIA-NRFANRHFSA-N 413.514 4.347 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1 19732947 CMICAABVDWCZDJ-KRWDZBQOSA-N 410.333 4.350 30 50 HIEA FC(F)(F)C(F)(OC(F)(F)C(F)(F)I)C(F)(F)F 95682061 ZTRORDXSFFFPOW-UHFFFAOYSA-N 411.936 4.414 30 50 HIEA in-vitro C[C@H](/N=C(/O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1nnnn1-c1ccccc1 328603867 HHITZPCUOWRSHI-HOSQHVHZSA-N 403.486 4.199 30 50 HIEA C=CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(OCC(C)C)cc1 4801995 FBRKIMSYPMUHFV-STZFKDTASA-N 412.917 4.448 30 50 HIEA CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1C[C@@H]1CCCO1 20069831 MOJLAHPPZSVFOC-NSHDSACASA-N 412.374 4.406 30 50 HIEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cc([N+](=O)[O-])ccc1O 32523692 JTUUCCVYIDSCRW-CTNGQTDRSA-N 416.433 4.343 30 50 HIEA COc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(OC)c1OC 19773036 UKANJMNUMKNXKX-YZSQISJMSA-N 419.525 4.017 30 50 HIEA Cc1cccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1 19805311 SUKXZTIMSFOUOU-UHFFFAOYSA-N 417.469 4.252 30 50 HIEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3Br)[C@@]12C#N 230044967 PNKOJZWIWPTZQO-CWRNSKLLSA-N 421.389 4.097 30 50 HIEA COc1cc(F)cc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)c1 328605419 NKBREZWGMSVSFI-UNMCSNQZSA-N 409.461 4.313 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1 5027541 OEEOWVHBBQDKLJ-VFNWGFHPSA-N 415.555 4.383 30 50 HIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc(OC)c1OC 6004590 KGSHZKQPXPJRJY-KEBDBYFISA-N 404.879 4.169 30 50 HIEA CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@H]2C=CC=C[C@H]21 19595397 VAFWWWKBPITWEN-QKQINCMDSA-N 406.493 4.415 30 50 HIEA C=CCn1cc(-c2nc(Cc3ccc(OC)c(F)c3)nn2-c2ccc(C)cc2C)nn1 1875348300 MONAWKXRJHAHSG-UHFFFAOYSA-N 418.476 4.067 30 50 HIEA Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1Cl 245226986 VKBXHIYTVCVTQV-WFVGKKJOSA-N 406.869 4.295 30 50 HIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1O 253397963 BUFDGVMRFVDYAU-BYINCCNUSA-N 414.413 4.458 30 50 HIEA biogenic C/C(=N/OC(=O)c1ccc(C)cc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 12447635 GKZDMJOBRMXDFM-REWPVUQQSA-N 404.466 4.256 30 50 HIEA C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCC)cc2OCC)C1=O 15010910 XFTGXRFDSGVWFL-DHDCSXOGSA-N 412.305 4.469 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(O)cc1 2844218 IAPCWILQLNQMGA-ZHRRBRCNSA-N 407.441 4.066 30 50 HIEA Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 2237185 OETZIRPFQXQKQY-UHFFFAOYSA-N 408.508 4.199 30 50 HIEA N#Cc1nc(-c2ccccc2)oc1N(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1 1857799259 UAVZCTSEKQHMRZ-UHFFFAOYSA-N 423.425 4.341 30 50 HIEA C[C@H]1CCCC[C@@H]1/N=c1\scc(-c2ccnn2C)n1/N=C/c1ccc(Cl)cn1 2325821440 ORVJBMHONUNSAO-VBIJBQIYSA-N 414.966 4.360 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc1OC 4915252 YJSMGHZINMFUJA-ZBFHGGJFSA-N 411.885 4.362 30 50 HIEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)no1 8996503 CGWURMMFSNXJPY-INIZCTEOSA-N 400.843 4.481 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 19624730 WJLSNZKWVGBKNW-XMMPIXPASA-N 416.521 4.472 30 50 HIEA C=C(C)COc1cc([C@@H](CC(=O)OC)c2c(O)c3ccccc3oc2=O)ccc1OC 217988066 PNFQCQGPCIQHPH-QGZVFWFLSA-N 424.449 4.157 30 50 HIEA biogenic C#CCCC1(CCC(=O)NCC2(C3CCC3)CCN(C(=O)OC(C)(C)C)CC2)N=N1 2325895048 SZBUJJIKQNYOLD-UHFFFAOYSA-N 416.566 4.276 30 50 HIEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 4702219 PGIJCAXZAWGWNC-OAQYLSRUSA-N 405.473 4.463 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 5883963 PZFDABDHQPPAJB-SFHVURJKSA-N 405.479 4.246 30 50 HIEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)n1nc(C(F)(F)F)nc1N2 13124503 BJKOCRSVLPCKDM-PXAZEXFGSA-N 400.360 4.306 30 50 HIEA CC(=O)N[C@@H](CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1)c1ccc(C)cc1 487449773 XMIASXZIZWYMHO-NRFANRHFSA-N 418.522 4.120 30 50 HIEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)c(O)c1 5643987 GBCQXDYDTICGJH-CIAFOILYSA-N 401.923 4.321 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br 19772387 CBCXVEXTXYUCBS-QGZVFWFLSA-N 404.304 4.226 30 50 HIEA C=CCOc1ccc(Br)cc1C(=O)/N=C(\N)NC1CCCCCCC1 71775209 ITHJPNBNAPQGSD-UHFFFAOYSA-N 408.340 4.171 30 50 HIEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2oc(O)nc2c1 328604622 KLJMAYLMXUARQN-YWZLYKJASA-N 404.426 4.393 30 50 HIEA C/C(O)=N/C[C@H]1CCn2ncc(C(=O)Nc3ccc(Oc4cccnc4)c(C)c3)c2C1 328606817 TWBBNKWXTZMLSJ-KRWDZBQOSA-N 419.485 4.170 30 50 HIEA C[C@H]1Cc2c(Br)ccc(Br)c2CN1C(=O)C#CC1(C)CC1 2325827438 GARXCLJLIWATMO-NSHDSACASA-N 411.137 4.288 30 50 HIEA CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1OC[C@@H](COc2ccc(Cl)cc2)O1 6668561 JCJSLEPZQOKZPH-ZHRRBRCNSA-N 412.869 4.492 30 50 HIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 1857798978 ILFHATIKAXUHNX-LEWJYISDSA-N 400.482 4.153 30 50 HIEA Cc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 9318966 XDKXBRORFJOYCM-HNNXBMFYSA-N 418.316 4.005 30 50 HIEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCCC[C@@H]3C)nc2c1=O 72462531 GKEDEBTWWSAZSK-HNNXBMFYSA-N 410.905 4.017 30 50 HIEA CCCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 19300458 BYMKRWHYWQDRHG-XOBNHNQQSA-N 407.426 4.265 30 50 HIEA CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499375 FRVKEWVTLSYVMG-PFSMWDACSA-N 419.562 4.087 30 50 HIEA biogenic N#Cc1ccccc1CN1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857700303 SAENQZJELBSJGF-DEOSSOPVSA-N 417.553 4.157 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1C 8837641 SCESYDCSTKFUHC-FQEVSTJZSA-N 420.490 4.239 30 50 HIEA COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc(C)cc4O)C3=O)n2)cc1 100544034 LFIQHHLLKLZGJA-LYBHJNIJSA-N 421.482 4.023 30 50 HIEA C[C@@H]1O[P@@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O[C@@H]1C 254877697 NUIIPODSFKKMFW-MTSBCRONSA-N 423.638 4.105 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@]2(C)OC(C)=O)C1 257358558 VDMRSWDDYYBJOQ-JRDOGUOFSA-N 402.531 4.382 30 50 HIEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cccnc1N(C)C 328603512 GHMRFQNDTZDCLP-UNMCSNQZSA-N 419.529 4.184 30 50 HIEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cc([N+](=O)[O-])ccc1O 32523693 JTUUCCVYIDSCRW-PZJWPPBQSA-N 416.433 4.343 30 50 HIEA CC1(C)C(c2ccco2)=[N+]([O-])[C@@]2(CCCC/C2=N\Nc2cccc(Cl)c2)N1O 5101577 NMDZRKIJWDVZCV-UZXYXVAJSA-N 402.882 4.454 30 50 HIEA C#CCN(CC=C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 14966085 YTJOGYHFFRAWOK-UHFFFAOYSA-N 402.966 4.491 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 17731656 PLRVRWMCIGVFSG-FQEVSTJZSA-N 411.429 4.049 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 19907282 KHAISCFGBMCSKS-HXOBKFHXSA-N 421.468 4.369 30 50 HIEA O=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C/c1cccc(Br)c1 5593525 ZQRKOCQTTMGRMC-NTEUORMPSA-N 403.257 4.039 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1c(OC)cccc1OC 328599768 UACMOJRPRSYGOD-PGRDOPGGSA-N 410.466 4.032 30 50 HIEA S=C(/N=C(\NCc1ccccc1)c1ccc(Cl)cc1Cl)N1CCOCC1 4845268 KOVUSLVQUKPPPF-UHFFFAOYSA-N 408.354 4.147 30 50 HIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 5595678 TXDXCQBIJMNNOL-LJQANCHMSA-N 413.857 4.122 30 50 HIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 1857798942 GZCBHIPHUWEDMM-FCHUYYIVSA-N 414.509 4.148 30 50 HIEA C[C@H]1CCCC[C@H]1/N=c1\scc(-c2ccnn2C)n1/N=C/c1ccc(Cl)cn1 2325821439 ORVJBMHONUNSAO-KVVVVFQISA-N 414.966 4.360 30 50 HIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4nsnc4c3)n2)cc1OC 2325866127 AULIYXFXAMNPNP-ZDUSSCGKSA-N 422.491 4.322 30 50 HIEA C=CCN1C(=S)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 1114125 VOEVLEFUQLRVKX-GOSISDBHSA-N 413.930 4.165 30 50 HIEA COc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c([N+](=O)[O-])c1 1145315 KROOMPMCDLVULK-UHFFFAOYSA-N 402.406 4.474 30 50 HIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1 6308884 ZSPMXVCKQDKIBT-QFIPXVFZSA-N 421.493 4.039 30 50 HIEA COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 27532882 HAOJSADPIJLJOJ-QFIPXVFZSA-N 403.482 4.005 30 50 HIEA C[C@@H](O/N=C(/N)c1ccc(Oc2ccccc2)nc1)c1noc(-c2ccccc2)n1 170616324 MVUAUDRBAGDQIQ-OAHLLOKOSA-N 401.426 4.322 30 50 HIEA CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)c1 4916283 SLWIVAJXMQQSJM-OXQOHEQNSA-N 421.493 4.107 30 50 HIEA COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccco2)c1 4037926 KGWXQRCPVCWPMK-UXBLZVDNSA-N 408.406 4.421 30 50 HIEA biogenic CCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1 5791085 RNWRHEMUFDZIDU-YBFXNURJSA-N 403.305 4.277 30 50 HIEA CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccncc1 5931421 BXJNJJCREKDEQP-LRDDRELGSA-N 410.543 4.256 30 50 HIEA C#CCCC1(CCC(=O)N[C@H](C)c2ccc(OCc3ccncc3)c(OC)c2)N=N1 2325894777 PBHVGNOULMVATK-QGZVFWFLSA-N 406.486 4.202 30 50 HIEA C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 1074426 HQUMHWKLIOKEHT-KRWDZBQOSA-N 410.783 4.193 30 50 HIEA C[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(-c5ccco5)ccnc34)c2C#N)C1 13644332 CJTIUBFNXQHSCU-GFCCVEGCSA-N 403.467 4.300 30 50 HIEA CCCCCCCCOc1ccc([C@@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc1 217651764 DOMFDMFVRUWUPV-LJQANCHMSA-N 401.503 4.400 30 50 HIEA biogenic Cc1c(C#N)c(NC(=O)COC(=O)C2(C)CCCC2)n(Cc2ccc(F)cc2)c1C 809137203 SGYWJLXAEHDOLP-UHFFFAOYSA-N 411.477 4.226 30 50 HIEA C#CCCC1(CCC(=O)N[C@H]2C[C@@](NC(=O)OC(C)(C)C)(c3ccccc3)C2)N=N1 2325894974 DLKLAPBBYOXDPN-LBZQVFOQSA-N 410.518 4.041 30 50 HIEA C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1OC 2929424 PMSMYHJANHUMRM-BKUYFWCQSA-N 423.490 4.488 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 19782011 LEFVGJXKXLHEQE-OAQYLSRUSA-N 421.493 4.269 30 50 HIEA biogenic COc1ccc(-c2ccc(C(=O)Nc3ccccc3-n3cnc(C#N)n3)c(F)c2)cc1 253430643 KJIRMIGTQLZVNW-UHFFFAOYSA-N 413.412 4.206 30 50 HIEA O/C(=N/Cc1ccnc(OCC2CC2)c1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328606481 RSGZBWJBPDPNMF-JTHBVZDNSA-N 418.497 4.290 30 50 HIEA C=CCn1c(C)c(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 685067 MVRCKHDJWNRANY-ZHZULCJRSA-N 403.507 4.407 30 50 HIEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccccc2OCC(=O)O)S1 15016574 QQQNZEOMGZWOPL-SXGWCWSVSA-N 402.859 4.003 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 20135726 VHNXEFACPVMCTB-NRFANRHFSA-N 410.489 4.136 30 50 HIEA C#CCCC1(CCC(=O)NC[C@H]2CCN(C(=O)OC(C)(C)C)C3(CCC3)C2)N=N1 2325895049 TZFUHBIGVGRWLT-KRWDZBQOSA-N 402.539 4.028 30 50 HIEA COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1 4413739 UVYRALBNWUNAAQ-OAQYLSRUSA-N 405.450 4.403 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)cc1OC 4986680 HPTSMVFAKQBASR-DOTOQJQBSA-N 411.885 4.362 30 50 HIEA COc1ccccc1NC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@H]1c1ccco1 859155 BWLBGNRSXFSEMA-KRWDZBQOSA-N 406.467 4.274 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2)c1 4916209 VOZGZHMISJGVJP-KSSFIOAISA-N 411.885 4.362 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 19808920 VSOBKJAREKPKGB-HXUWFJFHSA-N 412.917 4.260 30 50 HIEA Cc1nn(-c2ccccc2)c(C)c1C=NN1CCN(Cc2ccccc2Cl)CC1 252394230 AFTWKQIYGDIQGK-UHFFFAOYSA-N 407.949 4.294 30 50 HIEA COc1cc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc(Br)c1O 9463449 DDHSMYXINOFXSY-UFWORHAWSA-N 423.267 4.106 30 50 HIEA C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)NCc1ccccc1 17093231 KZBYYGYFWHGZJU-UHFFFAOYSA-N 422.554 4.068 30 50 HIEA C=CCn1c(SCCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CCC3 937419 MKWZXMHUDZRQEE-UHFFFAOYSA-N 417.600 4.064 30 50 HIEA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 2887428 WQOMYBJQNSMYKS-UHFFFAOYSA-N 419.506 4.423 30 50 HIEA CC#CCOc1ccc(CN(C(=O)Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 14969289 MYJWAEAKENVFHH-UHFFFAOYSA-N 405.494 4.331 30 50 HIEA C[C@@H]1CCCC[C@H]1/N=c1\scc(-c2ccnn2C)n1/N=C/c1ccc(Cl)cn1 2325821437 ORVJBMHONUNSAO-DQIQOUKJSA-N 414.966 4.360 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N1 708819 MFCOQDOQWKEJDH-AVRDEDQJSA-N 409.526 4.321 30 50 HIEA biogenic CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C)o2)C2=C(CCCC2=O)N1 4536212 UJDDDRZVSWPRIS-QHCPKHFHSA-N 407.466 4.178 30 50 HIEA C=CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 12343774 UAQZLEAZBICZCG-SFQUDFHCSA-N 419.706 4.176 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 19907279 KHAISCFGBMCSKS-SBUREZEXSA-N 421.468 4.369 30 50 HIEA C[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2 328604478 KDBLJCZCSRCFFI-QOEFQVSFSA-N 405.454 4.396 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 1152181 MWBNJMBCCPNSTN-QMHKHESXSA-N 421.468 4.369 30 50 HIEA C=C(Cl)Cn1c(=O)c(CN(C)Cc2ccccc2)cc2cc(OC)c(OC)cc21 14985549 RWOKUZGSESMUGC-UHFFFAOYSA-N 412.917 4.403 30 50 HIEA CCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1 100857463 SLTVFHMNSWPDKU-UHFFFAOYSA-O 410.582 4.161 30 50 HIEA O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc(Cl)cc2)cc1 1857800848 WQZOYKHALPAWDO-QQTULTPQSA-N 418.840 4.257 30 50 HIEA C#CCCC1(CCC(=O)N2CC(C)(C)[C@H]2C2CCN(Cc3ccccc3)CC2)N=N1 2325894826 ROFFPFUQEJXSLY-HSZRJFAPSA-N 406.574 4.491 30 50 HIEA CCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1 20115550 SYNCWLVIOGZJCG-AYKLPDECSA-N 423.509 4.093 30 50 HIEA CCOc1ccccc1[C@H]1CC(=O)N(N(C)C)C2=C1C(=O)C[C@H](c1ccccc1)C2 1429779 KONOUAZLPLFOKH-UYAOXDASSA-N 404.510 4.279 30 50 HIEA CC(=O)Nc1ccc(C(=O)N2CCN(C)c3ccc(-c4ccc(C#N)s4)cc32)s1 2325723480 GTMGACMSKGPSBC-UHFFFAOYSA-N 422.535 4.403 30 50 HIEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 726509 MYRYPBUEKAPHIA-OAQYLSRUSA-N 413.514 4.347 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(SC)cc2)c1 4914228 NSNCAJATQHFLEJ-HNAYVOBHSA-N 423.534 4.430 30 50 HIEA COc1ccc2c(c1)CC/C(=C\Nc1ccccc1I)C2=O 5023002 BKPXYARFUGUDOI-ACCUITESSA-N 405.235 4.425 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1F 6309465 ISLPZGOYNCQAFU-NRFANRHFSA-N 402.425 4.308 30 50 HIEA C[C@@H](Cc1ccc(F)cc1)/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 328602727 CNEPRJIQOIWDCP-HZUJVAHNSA-N 414.525 4.083 30 50 HIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 755761 UTOXLYZDXFZTAD-HNNXBMFYSA-N 410.297 4.484 30 50 HIEA CC(C)(C)C1=CC(=NOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O 4754813 YBQCHRCSVYWTNN-UHFFFAOYSA-N 420.487 4.184 30 50 HIEA N#Cc1cccc(CN2CCCn3nc(CN4CC[C@@H]5CCCC[C@H]5C4)cc3C2)c1 72163789 CQZPUUWQUNXAFH-GOTSBHOMSA-N 403.574 4.173 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(O)cc1 2844217 IAPCWILQLNQMGA-OPAMFIHVSA-N 407.441 4.066 30 50 HIEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914822 DBANAICKNHJXGV-MLGOLLRUSA-N 414.820 4.392 30 50 HIEA N#Cc1cnn2c1N(C(=O)CCc1ccc(F)cc1)[C@@H](C1CC1)C[C@H]2C(F)(F)F 20607954 DMUQJKGFZQOSHR-SJORKVTESA-N 406.383 4.145 30 50 HIEA Cc1onc(C(=O)Nc2sc3c(c2C#N)CCC3)c1COc1ccc([N+](=O)[O-])cc1 13641197 BZKKAAWEHXQYMU-UHFFFAOYSA-N 424.438 4.144 30 50 HIEA CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 245227065 YBNSKGUKYSIPSP-LVSZXXQDSA-N 400.478 4.014 30 50 HIEA COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)N3CCCC3)C2=O)cc1 1772715457 RJABXOZEUSQUMD-CYVLTUHYSA-N 406.507 4.298 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 781156 QGJZULCMKPJIBW-SZNDQCEHSA-N 423.490 4.011 30 50 HIEA COC(=O)[C@@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@@H]1c1ccccc1 1079979 GIAFOBGYEXCECD-UTKZUKDTSA-N 406.507 4.340 30 50 HIEA C=C(Cl)CSc1nnc(CNC(=O)C2CCCCC2)n1-c1ccc(OC)cc1 15001750 ISUARYIGRNYRTG-UHFFFAOYSA-N 420.966 4.317 30 50 HIEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1132003 ZRBOIOAOICNTPE-NRFANRHFSA-N 403.438 4.201 30 50 HIEA COc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1OCc1ccccc1 1245582 RZUPCBDSLSSOAN-ZVHZXABRSA-N 417.494 4.099 30 50 HIEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 4803603 CCBJYECLMNPCDQ-UNOMPAQXSA-N 411.866 4.271 30 50 HIEA Cc1cc2c(cc1C)[n+](CC(=O)c1ccc([N+](=O)[O-])cc1)cn2Cc1ccccc1 6626818 KTSSZLFGGIGVTR-UHFFFAOYSA-N 400.458 4.385 30 50 HIEA O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6844606 SNGREZUHAYWORS-UHFFFAOYSA-N 414.064 4.445 30 50 HIEA biogenic,in-man C=C(C)CC[C@H](C)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 12471448 JFQKJKBCOZBVJX-SFHVURJKSA-N 422.013 4.219 30 50 HIEA CC(C)C(=O)N1CCC(/C(O)=N/[C@H](C)[C@H](c2ccccc2Cl)n2cccn2)CC1 328591683 NXAQEILAYCEIFW-OXQOHEQNSA-N 416.953 4.366 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1c(OC)cccc1OC 328599769 UACMOJRPRSYGOD-XMSQKQJNSA-N 410.466 4.032 30 50 HIEA Cc1cccc(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2C2CC=CC2)c1 1875261484 DXVUNLRXBADOHB-TYGLDRHGSA-N 419.550 4.352 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 5595909 YXQNBXXFMQJFPV-IBGZPJMESA-N 409.825 4.417 30 50 HIEA CN/C(=N\c1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 6859656 CTJUWNGKZMQRED-INIZCTEOSA-N 405.882 4.060 30 50 HIEA C=CCn1c(CNC(=O)/C=C/c2cccs2)nnc1SCc1cccc(C)c1 14973047 LNPPWBJTHRIZIR-MDZDMXLPSA-N 410.568 4.456 30 50 HIEA Cc1nc(O)c2c(n1)[C@@]1(CCCN(Cc3ccc(-c4ccccc4C#N)o3)C1)CC2 1857730154 KNPHPUITHFBKHB-DEOSSOPVSA-N 400.482 4.102 30 50 HIEA CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 4914276 MFVZCQOGOXURSR-JXFKEZNVSA-N 421.493 4.107 30 50 HIEA Oc1c(Br)cc(Cl)cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12 15015469 ZPUJUGMUEPLVRW-FBCYGCLPSA-N 417.654 4.074 30 50 HIEA N#Cc1ccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1 169753409 QJTKOCCWUWMVTC-LJQANCHMSA-N 405.889 4.001 30 50 HIEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1ccc(Cl)nc1 328602567 CCVJNCOPNIDGIN-YWZLYKJASA-N 412.877 4.164 30 50 HIEA COc1cc(C(=O)[C@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)ccc1F 2325741519 UZCMHVDKEUBIIN-AWEZNQCLSA-N 412.442 4.465 30 50 HIEA C#Cc1cccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)c1 12058443 UHXJIBZAQCWOGN-UHFFFAOYSA-N 409.913 4.350 30 50 HIEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1cccc(OC(F)(F)F)c1 170179033 ZLFIUDWXOSKQLK-UHFFFAOYSA-N 417.412 4.425 30 50 HIEA Cc1ccc(NC(=O)C[C@H]2CC3=C(C[C@@H](c4ccccc4)CC3=O)NC2=O)cc1C 1740818101 APJJQDQVYNKESY-RTBURBONSA-N 402.494 4.169 30 50 HIEA C#CCCC1(CCC(=O)N[C@H](Cc2cccc(Oc3ccccc3)c2)C(=O)OC)N=N1 2325894765 NUGUPJUKPRCFES-OAQYLSRUSA-N 419.481 4.035 30 50 HIEA CN(Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCCN(Cc2ccccc2F)C1 20598889 MGGROYNCQQNYRE-LJQANCHMSA-N 400.563 4.106 30 50 HIEA COc1cc(/C=C/C(=O)c2ccc(I)cc2)cc(OC)c1OC 8440170 PMUABFGOTXZDET-RUDMXATFSA-N 424.234 4.213 30 50 HIEA Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2cc([N+](=O)[O-])ccc2O)cc1 1709714 PBJXQBWHPFNLPH-UHFFFAOYSA-N 411.439 4.160 30 50 HIEA O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1ccc(Br)cc1 8739596 HPRLZEQEEBWCES-IXJMWADBSA-N 422.735 4.267 30 50 HIEA C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC)cc2Br)SC1=S 15016608 CLEJMNBLTQMJRV-ZSOIEALJSA-N 414.346 4.244 30 50 HIEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)Cc2cc(F)cc(Cl)c2)C1 1857736718 RYBQJJWEFKJLMQ-MRXNPFEDSA-N 416.880 4.219 30 50 HIEA COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 820529 LAVQQTFGGPJGDJ-NRFANRHFSA-N 413.514 4.259 30 50 HIEA COc1ccc(/C=N/n2c(S)nnc2C(F)(F)Cl)cc1COc1ccccc1 2791634 MSWVGCMODUPWQO-LSHDLFTRSA-N 424.860 4.325 30 50 HIEA COc1ccc(O[C@H](NOC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 3137409 YTXUNNKEGODGGE-INIZCTEOSA-N 404.677 4.061 30 50 HIEA COc1ccc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c(OC)c1OC 100417729 GGJMUSFOFDDDQC-LJQANCHMSA-N 417.461 4.014 30 50 HIEA O=[N+]([O-])c1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2 254383351 UAGMGELNJQFCNC-UHFFFAOYSA-N 405.326 4.256 30 50 HIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)o2)cc1 1857799317 WFXSDBUAKSSULS-LEWJYISDSA-N 418.472 4.292 30 50 HIEA C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O 4145656 HRQQZLFKELYBJR-KGENOOAVSA-N 400.409 4.084 30 50 HIEA CCOc1cc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ncnn32)ccc1O 4776958 MLBFWSBVVNJZDO-SBUREZEXSA-N 416.481 4.107 30 50 HIEA O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8018313 JTOKJXBHSKFVCK-UHFFFAOYSA-N 424.291 4.363 30 50 HIEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1 12111890 BRLUHMBELPBVAK-CYBMUJFWSA-N 408.857 4.048 30 50 HIEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccc(OC)c3)cc2)SC1=S 16247381 PHXGDYXCCFWZFY-PDGQHHTCSA-N 411.504 4.302 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)cc1 2727159 RGNNLTQJLZEKOD-NRFANRHFSA-N 414.571 4.017 30 50 HIEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 5465721 JIIDVOQIOVZSJL-OAQYLSRUSA-N 405.473 4.463 30 50 HIEA Cc1c([C@H](C)NCc2ccc(C#CC(C)(C)O)s2)cnn1-c1ccc(F)cc1F 14952342 FILCXVRIQARGRB-AWEZNQCLSA-N 415.509 4.494 30 50 HIEA CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 1215122 CWJPODQFNDLHTN-UHFFFAOYSA-N 404.647 4.332 30 50 HIEA COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2 2520881 PFXLFPKEGJFYHS-QFIPXVFZSA-N 406.457 4.441 30 50 HIEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 4957014 LOIFDSPLQVMMMU-XPUQUNOQSA-N 405.454 4.420 30 50 HIEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19536014 NPEWSQPFRJQIEC-OAQYLSRUSA-N 411.498 4.168 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 666670 VXLMVFZGDZNLJP-UZUQRXQVSA-N 421.468 4.369 30 50 HIEA CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Br)c2)[C@H]1c1cccc(F)c1 973926 XVVHGBGDDFHTDB-KRWDZBQOSA-N 404.235 4.386 30 50 HIEA CN(Cc1c[nH]c(C#N)c1)C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 95508150 ACKKIOGMTRSRNW-SFHVURJKSA-N 404.480 4.292 30 50 HIEA CC(=O)[C@H](C)Sc1nc(-c2ccc3c(c2)OCCO3)cc(C(F)(F)F)c1C#N 804095 RHVMVAHUYLRGRX-NSHDSACASA-N 408.401 4.480 30 50 HIEA Brc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1 4611441 KDYHZNKSGGEUMH-AUEPDCJTSA-N 407.275 4.083 30 50 HIEA CCOc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1OC 19791108 SWNRWCZQJHABCK-NLRVBDNBSA-N 403.526 4.399 30 50 HIEA CCOc1cc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ncnn32)ccc1O 4776960 MLBFWSBVVNJZDO-HXOBKFHXSA-N 416.481 4.107 30 50 HIEA N#Cc1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 225773357 JWNVSQZZZYZRNF-KBAYOESNSA-N 406.507 4.498 30 50 HIEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C/c2ccc(O)c(OC)c2)cc1 43191058 AKUXCVCZXAHPRP-BUVRLJJBSA-N 422.485 4.166 30 50 HIEA CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 245227063 YBNSKGUKYSIPSP-CJPDJHEOSA-N 400.478 4.014 30 50 HIEA O=C(CC[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1)NCc1ccccc1Cl 12455919 VTWZIZWYONXKQN-HXUWFJFHSA-N 408.929 4.027 30 50 HIEA N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl 4827506 SZMBIVLRQPGWNH-UHFFFAOYSA-N 402.621 4.227 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(F)c2)cc1C 8837785 ZDBBAUJZNAPKQG-GOSISDBHSA-N 424.453 4.382 30 50 HIEA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]32)C1 71770713 AGGGBONICNATMR-PFHSXZKRSA-N 400.515 4.136 30 50 HIEA CCc1ccc(CN2CCc3c(C(=O)N4CCC[C@@](C)(C#N)C4)csc3C2)nc1 426477737 MONWSTWQRZVERR-QHCPKHFHSA-N 408.571 4.030 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)n1 636663 HWDXSPOZEYOOEU-SFHVURJKSA-N 419.319 4.011 30 50 HIEA CC(=O)[C@@H](C)Sc1nc(-c2ccc3c(c2)OCCO3)cc(C(F)(F)F)c1C#N 804096 RHVMVAHUYLRGRX-LLVKDONJSA-N 408.401 4.480 30 50 HIEA CCN1C(=O)/C(=C\c2ccc(C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1 4682166 COSKUQRGWDRVCD-OUYOUGTCSA-N 411.439 4.225 30 50 HIEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC 6819543 MUVIQNKLKDPARV-GDBMZVCRSA-N 411.885 4.362 30 50 HIEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC[C@H](CC(=O)OC(C)C)C1 170596669 ITTYZARZFWMUKB-OAHLLOKOSA-N 413.436 4.464 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(N(C)C)cc1 19811159 CHEBPMJXKFXPAR-OPAMFIHVSA-N 422.550 4.349 30 50 HIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c(OC)c1OC 217606442 SVBOAOVFVPFBLM-CQSZACIVSA-N 410.422 4.022 30 50 HIEA biogenic CC1(C)C[C@H]2C[C@@](C)(CN2C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]32)C1 252694595 NBZXMBPRBWXSSQ-OKPGLWERSA-N 401.591 4.414 30 50 HIEA biogenic CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 4632422 PSOMCSHLGSQJRB-IBGZPJMESA-N 414.889 4.128 30 50 HIEA COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19535620 XNGHNRIBAPIHCW-JOCHJYFZSA-N 423.509 4.317 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 2757853 FYAQDBGFTVBLGE-HSZRJFAPSA-N 421.468 4.416 30 50 HIEA C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 2777244 GFMJGHGTSPDEDN-UYRXBGFRSA-N 408.479 4.235 30 50 HIEA C=CCOc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC 2850205 JDMLKOZAZPCRMF-LCYFTJDESA-N 420.284 4.429 30 50 HIEA CC1(C)CC(=O)C([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ccc([N+](=O)[O-])cc32)C(=O)C1 100150161 HPRTZYUKPYEWFQ-LJQANCHMSA-N 411.454 4.288 30 50 HIEA CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1nccs1 100538410 HVVPWSDOQIRWTH-DEDYPNTBSA-N 402.892 4.111 30 50 HIEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 1857798981 ILFHATIKAXUHNX-SFTDATJTSA-N 400.482 4.153 30 50 HIEA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)NC3CCCCC3)c2)cc1 2543058 BUIVOZLIIAYUCA-HZHRSRAPSA-N 411.527 4.045 30 50 HIEA Cc1cc(N(C)/N=C/c2cc(Br)ccc2O)nc(-c2ccccc2O)n1 4697418 GGFMMMJNYNLSFB-SRZZPIQSSA-N 413.275 4.096 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 5595922 PCYISRJYFQJHBD-MJGOQNOKSA-N 415.848 4.236 30 50 HIEA COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 27547889 DAJQATYXTFTAOW-QFIPXVFZSA-N 406.457 4.441 30 50 HIEA Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1C 100802756 YVTROUKQHMBWRO-QXMHVHEDSA-N 415.446 4.040 30 50 HIEA COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1ccccc1 1137834 GISAVJITTVUZRV-LSHDLFTRSA-N 408.405 4.055 30 50 HIEA CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1ccc(Br)cc1 4906765 LDSAMZAANUQCJM-UHFFFAOYSA-N 411.683 4.124 30 50 HIEA C#CCN(Cc1ccco1)C(=O)c1csc2nc(-c3ccc(OC)c(F)c3)cn12 11819939 FLDKWRZLZVNHEW-UHFFFAOYSA-N 409.442 4.079 30 50 HIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 19882647 AZKNGFIAYXNBGA-SFHVURJKSA-N 419.308 4.133 30 50 HIEA N#Cc1c(SCn2cc(Br)cn2)nc(C(F)(F)F)c2c1CCC2 2783932 PKFSBMAWKRKPHI-UHFFFAOYSA-N 403.227 4.170 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)Nc1ccccc1-2 2977443 LYFVPJCQKMPXNG-IBGZPJMESA-N 408.483 4.337 30 50 HIEA O=[N+]([O-])c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 6059920 TUCCQGDWQFOSKR-RQZCQDPDSA-N 404.249 4.161 30 50 HIEA COc1cc(/C=N/O)cc(I)c1OCc1ccccc1Cl 16195834 QDLGTEKHDMGZOD-QGMBQPNBSA-N 417.630 4.340 30 50 HIEA CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc4c(cc3C)OCO4)C(=O)N2C)cc1 101726262 BYUKZEBTNXCZTL-BCNJKLCYSA-N 424.478 4.134 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 19761731 DYGNMEGRRAMJRY-VBKZILBWSA-N 401.890 4.030 30 50 HIEA biogenic CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cccnc2)s1 20607196 BBYXTEFEKQIEBN-AWEZNQCLSA-N 405.405 4.011 30 50 HIEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1 20166914 RUBYJPACLQNJFQ-FQEVSTJZSA-N 412.917 4.097 30 50 HIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc1O 253397967 BUFDGVMRFVDYAU-QREGZJMFSA-N 414.413 4.458 30 50 HIEA biogenic CC(=O)N[C@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl 4578233 GTLULQKVHSFWIX-BTZNOAQDSA-N 400.693 4.344 30 50 HIEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC 6819546 MUVIQNKLKDPARV-GOEBONIOSA-N 411.885 4.362 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 19637727 NRIABMVCNRKFDJ-JPYJTQIMSA-N 403.478 4.230 30 50 HIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(O)cc2)CC(=O)O3)C1=O 263585491 JGLIHGSIUBTIAW-UMUMUWHJSA-N 414.413 4.458 30 50 HIEA biogenic CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC 4062218 LBGSUEVJJKMYDJ-JOCHJYFZSA-N 413.514 4.404 30 50 HIEA C=CCOc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 4593335 OPUNSNHLLOEPNQ-IFMALSPDSA-N 416.521 4.445 30 50 HIEA CCOc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)c1 4916280 SLWIVAJXMQQSJM-UZLBHIALSA-N 421.493 4.107 30 50 HIEA COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCCCC#N 8442383 JHAUDXIYBTWHIT-UHFFFAOYSA-N 422.448 4.171 30 50 HIEA CCOC(=O)COc1ccc(/C=N\Nc2cccc(Br)c2)cc1OCC 32465111 TXEFEKBGUBRAQK-MTJSOVHGSA-N 421.291 4.236 30 50 HIEA C=C(C)CN(C)C(=O)c1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O 215589378 IVWDGFBNXWLRGK-UHFFFAOYSA-N 419.325 4.123 30 50 HIEA C[C@H](CCc1ccco1)N(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 252694881 RFDZLHQISAXUIQ-HJLBSKEMSA-N 401.547 4.060 30 50 HIEA biogenic N#Cc1cccc(CS(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820360 QRJYSTDBAWJTIC-UHFFFAOYSA-N 409.338 4.450 30 50 HIEA Cc1cc(C)c(C#N)c(SC[C@H](O)C[S@](=O)c2ccc(C(C)(C)C)cc2)n1 4978408 FLRDSWCWZAJOGJ-CBZJRKILSA-N 402.585 4.128 30 50 HIEA O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccco1)n1nc(C(F)(F)F)nc1N2 13816188 LADIOSBAWGGANY-PXAZEXFGSA-N 400.360 4.306 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 19774608 SSZYHSHBAAXNBH-HNAYVOBHSA-N 401.528 4.074 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 20135321 FGXAQWJTDJFRLJ-SFHVURJKSA-N 418.946 4.322 30 50 HIEA COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)C(=NO)[C@@H]2C)cc1OC 5574561 LDBBYHGSBIPQDA-HTCLFZTJSA-N 414.502 4.209 30 50 HIEA C=CCN[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 14998380 VUVBSCBWTAPBQG-OAHLLOKOSA-N 407.564 4.354 30 50 HIEA CC(C)Oc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 4987388 BZTIAGUTAUZHHW-HKUYNNGSSA-N 419.477 4.207 30 50 HIEA C=CCn1c(CN(C)Cc2cccn2-c2nccs2)nnc1SCC(=C)Cl 15003875 YJYJHFKJKRANLC-UHFFFAOYSA-N 420.995 4.188 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccn1 19762677 NXXFITCULNRJBV-KOSHJBKYSA-N 402.494 4.396 30 50 HIEA CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O 97976950 FBDLKZHNAUAGAD-UHFFFAOYSA-N 423.561 4.189 30 50 HIEA CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1C[C@H]1CCCO1 20069832 MOJLAHPPZSVFOC-LLVKDONJSA-N 412.374 4.406 30 50 HIEA CN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1 55227616 ZBQLSELVYPUMKR-VWLOTQADSA-N 422.588 4.335 30 50 HIEA Cc1ccc(-c2nc(C#N)c(N(C)CCc3noc(-c4ccc(F)cc4)n3)o2)cc1 1857799727 WLERIJAYUUEDSR-UHFFFAOYSA-N 403.417 4.390 30 50 HIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCCC3)NC2=O)cc1Cl 5101537 OMVYPZXMKSWTOB-INIZCTEOSA-N 406.939 4.275 30 50 HIEA CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 18067012 FNGXVYVKINJBNE-OAQYLSRUSA-N 400.434 4.263 30 50 HIEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976321 QEUAFPPNMSDZOM-WOJBJXKFSA-N 406.436 4.422 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)Nc1ccccc1-2 2874385 HCBYUFANYRSXBP-IBGZPJMESA-N 408.483 4.337 30 50 HIEA CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(F)cc1 16688525 JYQZMFFFOIUWAT-DJKKODMXSA-N 415.202 4.216 30 50 HIEA COC(=O)[C@H](NC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 1059700 WKFGBYMVGYASEY-OAQYLSRUSA-N 402.475 4.354 30 50 HIEA C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3ccccc3C)C(=O)[C@]23CCCN13 11816899 VOPODBDXYODUDU-KJOQGJGQSA-N 402.538 4.498 30 50 HIEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 1445523 VWMBEBZZYJEAFW-FQEVSTJZSA-N 424.447 4.309 30 50 HIEA COc1ccc(Cl)cc1NC(=O)CSc1nc2c(cc1C#N)N1CCC2CC1 4707151 KQYDGXZTLWFBAQ-UHFFFAOYSA-N 414.918 4.043 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccn1 19762667 NXXFITCULNRJBV-MHECFPHRSA-N 402.494 4.396 30 50 HIEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 5561254 LOIFDSPLQVMMMU-KDDHIZETSA-N 405.454 4.420 30 50 HIEA O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc(Cl)c1Cl 11565507 ZHJCZYGSWJMJML-IEEVUCOHSA-N 423.281 4.066 30 50 HIEA C=CCN1C(=O)/C(=C/c2ccccc2OC(=O)c2ccc(OC)cc2)SC1=S 15277442 IQULBNIUHAMDOT-AQTBWJFISA-N 411.504 4.302 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1F 16805578 JOMFDAGGBLZZCM-NRFANRHFSA-N 418.424 4.013 30 50 HIEA COc1ccccc1/C(O)=N/C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 1817366 XHPFVDKXNQLDKQ-NRFANRHFSA-N 423.476 4.328 30 50 HIEA N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1 4200272 LLKJPXNAMOFFSS-UHFFFAOYSA-N 412.405 4.287 30 50 HIEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4145251 AHAPDGBSVPBDSR-SFHVURJKSA-N 400.519 4.344 30 50 HIEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1 6308866 ZSPMXVCKQDKIBT-JOCHJYFZSA-N 421.493 4.039 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1 252428729 XNMTUWSDEQIYCH-BOPCUQTKSA-N 406.869 4.295 30 50 HIEA C#CCCC1(CCC(=O)Nc2ccc([C@]34C[C@H]3CN(C(=O)OC(C)(C)C)C4)cc2)N=N1 2325894991 HGARTMBYEXJPOI-FDDCHVKYSA-N 422.529 4.489 30 50 HIEA C#CCCC1(CCC(=O)N[C@H](C)CC2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N=N1 2325894885 WIEHIZBJRRKFIA-MVCQKVDPSA-N 416.566 4.415 30 50 HIEA COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c1 9046392 RVJGBFDSPNFPAD-OAQYLSRUSA-N 418.424 4.008 30 50 HIEA COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19535623 XNGHNRIBAPIHCW-QFIPXVFZSA-N 423.509 4.317 30 50 HIEA CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 95576076 WKDNQONLGXOZRG-TXDAUAKNSA-N 412.537 4.236 30 50 HIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1)[C@H]1C=C[C@H]2C1 101021441 NXHWNWYVROOPAI-AJPRLUCXSA-N 406.869 4.060 30 50 HIEA CC[C@@H]1CCc2c(sc(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C#N)C1 815221 DCIPGNMYCBPDSH-SNVBAGLBSA-N 416.457 4.071 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(CC)cc1 1431874 QBGJAWNDGWEBRB-JLHGSKIFSA-N 423.534 4.104 30 50 HIEA Cc1cccn2c(=O)c(/C=N/CCc3ccccc3)c(NCCc3ccccc3)nc12 2279262 BJSDGRVDJIZOBY-ZXVVBBHZSA-N 410.521 4.319 30 50 HIEA Cc1[nH]c2ccccc2c1/C=N/Nc1nc2nonc2nc1Nc1ccccc1F 22339916 ZTYCZGOAYUMBDS-LSHDLFTRSA-N 402.393 4.131 30 50 HIEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ccc(C(F)(F)F)cc2)cn1 328605629 OGNCPVPGMFOOCH-JEBQAFNWSA-N 411.424 4.344 30 50 HIEA C#CCCC1(CCC(=O)Nc2cccc(CN(CC)C(=O)c3cccnc3)c2)N=N1 2325900222 POKYBVVFEJEXRF-UHFFFAOYSA-N 403.486 4.038 30 50 HIEA O=C(c1cc(F)ccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1ccc2c(c1)OCCO2 2323083 BWZTUCLEQOOEHR-RPWUZVMVSA-N 406.409 4.499 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C)o2)C2=C(CCCC2=O)N1 4536214 UJDDDRZVSWPRIS-HSZRJFAPSA-N 407.466 4.178 30 50 HIEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 4952161 BBJOZIYAWZEPQY-OAQYLSRUSA-N 407.466 4.218 30 50 HIEA Cc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@H](c4ccc(C)cc4)CC3=O)NC2=O)cc1 334160424 DNHSXOUWERSFRA-OALUTQOASA-N 402.494 4.169 30 50 HIEA Cc1cc(C)n(-c2ccc3cccc(Nc4cc(C#N)c(C#N)cc4[N+](=O)[O-])c3n2)n1 4819458 BFRMKQOBSUNXLL-UHFFFAOYSA-N 409.409 4.433 30 50 HIEA C[C@@H](CC(=O)c1cccc(Br)c1)C(=O)[C@H](C#N)C(O)=Nc1ccccn1 328596695 QIVAVXBYPDPGSX-WFASDCNBSA-N 414.259 4.050 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 2779954 LYEGTOFGVRUPNZ-HXUWFJFHSA-N 415.555 4.293 30 50 HIEA CC1(C)CC(=O)C=C(C(=O)N2CCc3onc(-c4cccc5ccccc45)c3C2)O1 12704854 LHXVQBVBYZELFS-UHFFFAOYSA-N 402.450 4.031 30 50 HIEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 18157705 RSXFATOVQYUTDO-UBLKFNIESA-N 400.409 4.403 30 50 HIEA O=C1/C(=C\c2cn(-c3ccc(Cl)cc3Cl)nn2)C[C@@H](C(=O)O)c2ccccc21 328593136 GSPOSTBXLZEHKH-MRDWYFFCSA-N 414.248 4.412 30 50 HIEA C=CCc1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1 2984236 PMSIXOIFAVUKJO-UHFFFAOYSA-N 407.850 4.460 30 50 HIEA CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccncc1 5931315 BXJNJJCREKDEQP-MLGOLLRUSA-N 410.543 4.256 30 50 HIEA CN1CCC(Oc2ccc(NC(=O)CC3=C(c4ccccc4)CCC3=O)cc2)CC1 952963461 KEYBPAQFWOBKQK-UHFFFAOYSA-N 404.510 4.305 30 50 HIEA COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C 1106140 NJXGNZWDGHTBIH-UHFFFAOYSA-N 402.406 4.474 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 19907421 GBLXGHIVLSYURK-JPYJTQIMSA-N 403.478 4.230 30 50 HIEA Cc1nn(CCC(O)=Nc2cc(C(=N)O)c(Cl)cc2Cl)c(C)c1[N+](=O)[O-] 328589837 DOHDZQDSWHAOCI-UHFFFAOYSA-N 400.222 4.277 30 50 HIEA C[C@@H](NC(=O)CN(C)Cc1cccc(C#N)c1)c1ccc(Oc2cccnc2)cc1 1875258860 QQGPGNIVTHCNEY-GOSISDBHSA-N 400.482 4.055 30 50 HIEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 8899639 CAMYRXMRKQMFAE-HNNXBMFYSA-N 415.833 4.114 30 50 HIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1OC 253413701 VMEIMXFVXLAXGI-IWEBCOIVSA-N 418.401 4.354 30 50 HIEA biogenic C=CCOc1ccc(CNn2cnnc2SCc2ccccc2F)cc1OCC 2860980 VNZMIMZWRDMEFJ-UHFFFAOYSA-N 414.506 4.417 30 50 HIEA CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ncnn32)cc1 9484231 DKGYYEKUBQAQCP-OPAMFIHVSA-N 403.486 4.133 30 50 HIEA C#CCN(C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1)C1CCCCC1 12055299 KQCOJENBTSCUBC-UHFFFAOYSA-N 412.574 4.355 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 15836824 FRIRHACJHQDQRN-NRFANRHFSA-N 421.428 4.341 30 50 HIEA CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cc(Cl)ccc3Cl)S2)cc1 16713106 VZXDTSOMVXRVOU-ZTBJCTOSSA-N 421.353 4.224 30 50 HIEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 101055996 XNCRWJAOXAQXMC-JOCHJYFZSA-N 402.450 4.022 30 50 HIEA COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 135958120 BBQYJBQVSITLPJ-VFJWVMJUSA-N 415.445 4.330 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 6781560 RTAYVFRIVMCGHD-NRFANRHFSA-N 423.509 4.217 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(F)F)cc1 19732206 LELQFIMBBPOOMK-SFHVURJKSA-N 405.441 4.455 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)ccc2OC)C[C@@H]1c1cccc(OC)c1 225509414 GLUPCKMNGBAEEO-NFBKMPQASA-N 410.466 4.032 30 50 HIEA C[C@@H]1c2ccc(Cl)n2CCN1CCC(=O)Nc1sc2c(c1C#N)CCCC2 225843427 HTVGQIQBXMIXQS-CYBMUJFWSA-N 402.951 4.359 30 50 HIEA O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@H]1CCCn2cc(C(F)(F)F)nc21 1353278313 ZCNQHEOQLKEKRK-SFHVURJKSA-N 410.399 4.213 30 50 HIEA C#CCCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2cccc(F)c2)cc1 14964941 XNLDMOYVZCGYTP-PSVMIJIFSA-N 407.485 4.449 30 50 HIEA CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1OC[C@H](COc2ccc(Cl)cc2)O1 6668559 JCJSLEPZQOKZPH-AOMKIAJQSA-N 412.869 4.492 30 50 HIEA COc1ccc(/C(N)=N/OC(=O)CC(c2ccccc2)c2ccccc2)cc1OC 4178306 GQGZDWHBCSUXJE-UHFFFAOYSA-N 404.466 4.090 30 50 HIEA COc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)SC3)cc1[N+](=O)[O-] 4904871 QKQCAECMTHETPT-UHFFFAOYSA-N 403.485 4.357 30 50 HIEA CCOc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)c1 4916289 SLWIVAJXMQQSJM-JXFKEZNVSA-N 421.493 4.107 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2)cc1OC 4915274 KQVCLBRCIISNSG-WBVHZDCISA-N 411.885 4.362 30 50 HIEA C[C@@H]1OP(=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O[C@H]1C 34878868 NUIIPODSFKKMFW-QXEWZRGKSA-N 423.638 4.105 30 50 HIEA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1F 55211572 ASPKKMIIHXZQBJ-KRWDZBQOSA-N 415.530 4.113 30 50 HIEA N#Cc1ccc(N2CCC[C@@H](Nc3ccc(Oc4ccc(Cl)nn4)cc3)C2=O)cc1 778549792 CYPSBHVFUXYCGV-LJQANCHMSA-N 419.872 4.401 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 5491017 IWNHQAOAVRCENC-MRXNPFEDSA-N 411.870 4.283 30 50 HIEA CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 12592540 FNPOLYLRTAVKHJ-FQEVSTJZSA-N 421.562 4.266 30 50 HIEA COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccccc1 18128579 HHRMCJLQDAIBOC-HZHRSRAPSA-N 405.479 4.235 30 50 HIEA O[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(C(F)(F)F)C(F)(F)F 100293343 WDCXBIMHVSLSCD-PVQJCKRUSA-N 400.081 4.351 30 50 HIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(O)c2)CC(=O)O3)C1=O 263585507 JKWDWVGZUYPALT-UZQMFHLOSA-N 414.413 4.458 30 50 HIEA biogenic Cc1ccccc1N=C(O)[C@H](C)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1 328606920 TYPXNLORIHCVEX-RGZWJVDOSA-N 417.513 4.470 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 626606 OFYBZKVLSMRMMT-GOSISDBHSA-N 404.304 4.369 30 50 HIEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C1=O 1164681 ACYHHRVYILKMKZ-HGLKBHAMSA-N 424.316 4.305 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 19810885 SJTIEWCWKFTFRQ-YCRPNKLZSA-N 409.507 4.291 30 50 HIEA N#Cc1ccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c(F)c1 2325820425 VRPNWJAHULMUOO-UHFFFAOYSA-N 413.301 4.448 30 50 HIEA COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2cccs2)C1=O 1011194 SJKRVHHOTMYYNH-GDNBJRDFSA-N 404.285 4.388 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2 2978307 SUXCUAGMBPKGIH-FQEVSTJZSA-N 408.458 4.400 30 50 HIEA C=CCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccc(F)cc1 5077726 OMNOVIZTCVBHGE-UHFFFAOYSA-N 400.435 4.479 30 50 HIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 6786067 NZRPFOMIBMYOQO-SFHVURJKSA-N 403.837 4.094 30 50 HIEA C[C@H]1CCc2nc([C@H](C#N)C(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)sc2C1 2325737882 FHKAGBHDLONTLZ-YWQYCSDJSA-N 423.519 4.082 30 50 HIEA C=CCOc1c(Br)cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC 18173129 IHDCDGNHZVMEOU-UHFFFAOYSA-N 418.291 4.194 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(Cl)cc2)cc1 19923068 FWCDBZHIJXTCSQ-LJQANCHMSA-N 413.857 4.092 30 50 HIEA C=Cc1ccc(CC/N=C(/O)[C@H](C)NC(=O)c2ccc(Br)cc2)cc1 328596390 MEONDYODNPDVPO-AWEZNQCLSA-N 401.304 4.410 30 50 HIEA C#CCCC1(CCNC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)N=N1 2325893758 ZRHFWCCRMHJHMD-UHFFFAOYSA-N 418.328 4.420 30 50 HIEA COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)cc2F)c1C#N 1133304 UNPRJOQWNCTHJL-UHFFFAOYSA-N 424.295 4.041 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1F 100191083 KTXJZMOTNISJKY-NSFRLNINSA-N 422.500 4.145 30 50 HIEA C#CCCC1(CCC(=O)NC23C[C@@H]4C[C@H](C2)CC(NC(=O)OC(C)(C)C)(C4)C3)N=N1 2325894736 LFKLJMGDPFYUSN-RGMRCXJASA-N 414.550 4.074 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1175977 ZRVDYOMUFRTRRN-OAQYLSRUSA-N 421.428 4.341 30 50 HIEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1OC 6819530 LWWDEZFVXQNFRJ-CZUORRHYSA-N 411.885 4.362 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 6813070 ANZZPDCDQGPTDD-OAQYLSRUSA-N 402.425 4.308 30 50 HIEA C=CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(OC)cc1 2506375 UTLMEOVSPHWIPW-UDWIEESQSA-N 420.332 4.343 30 50 HIEA COc1cccc(NC2=C(Cl)C(=O)C(Nc3cccc(OC)c3)=C(Cl)C2=O)c1 2143478 RJJNWBGRXPAANG-UHFFFAOYSA-N 419.264 4.280 30 50 HIEA C=C(C)CN(CC)Cc1ccc(OC[C@@H](O)CN2CCCCCCC2)c(OC)c1 11839513 SOASHMQXMKLWHT-QFIPXVFZSA-N 404.595 4.099 30 50 HIEA O=c1c(/C=N\C[C@@H]2CCCO2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 105715295 WSIPWESFQQVGQE-ZGWJWYQGSA-N 404.495 4.040 30 50 HIEA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 1061636 FZLNYNMHBUPOHZ-UHFFFAOYSA-N 405.479 4.114 30 50 HIEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 1219238 AAPRCFYIRHJEAD-INIZCTEOSA-N 406.316 4.103 30 50 HIEA CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccc(Br)cc21 169746300 CJPYRZSQXVXBHO-UHFFFAOYSA-N 422.128 4.486 30 50 HIEA in-vitro CC1=C(C(=O)c2ccccc2)C(C(F)(F)F)=N[B-](c2ccccc2)(c2ccccc2)N1 198088960 GZRNZYGOHPLURK-UHFFFAOYSA-N 419.235 4.006 30 50 HIEA CC(C)(C)OC(=O)n1ccc2c(Br)cc(B3OC(C)(C)C(C)(C)O3)cc21 1772572678 YEYOUMYUUYLTMZ-UHFFFAOYSA-N 422.128 4.486 30 50 HIEA O=[N+]([O-])c1ccc(N/N=C2/c3ccccc3-c3nc4ccccc4nc32)c([N+](=O)[O-])c1 13306893 YZYBXUHFVNENFE-QQTULTPQSA-N 412.365 4.291 30 50 HIEA O=C1C[C@@H](c2ccco2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 263585646 LBCGITJENXLQBG-PFHZTYADSA-N 416.385 4.108 30 50 HIEA biogenic C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 5048832 BQEVMVDWMAQWLS-PTHMFHIQSA-N 423.538 4.075 30 50 HIEA C=CCC1(CC=C)CCCN1Cc1ccc(OC[C@H](O)CN2CCCC2)c(OC)c1 11769674 DTVSMZPASBZQPR-JOCHJYFZSA-N 414.590 4.018 30 50 HIEA O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1)[C@@H]1CCCO1 16400409 QOWPKOSJJXLZSU-LBPRGKRZSA-N 419.293 4.024 30 50 HIEA CCN1C/C(=C\c2ccc(OC)cc2OC)C(=O)/C(=C/c2ccc(OC)cc2OC)C1 20115481 IUJKRDRRWFRAHG-AYKLPDECSA-N 423.509 4.093 30 50 HIEA N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95676608 VHJKOLAKAFYZMC-UHFFFAOYSA-N 412.096 4.296 30 50 HIEA in-vitro COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 19536359 FZIITGBSHOPRHZ-HSZRJFAPSA-N 419.477 4.112 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 19760623 XQSTWVIBYHXLDF-UZLBHIALSA-N 401.890 4.030 30 50 HIEA biogenic C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 39037278 SSFVOEAXHZGTRJ-KRWDZBQOSA-N 416.758 4.138 30 50 HIEA in-vivo CC1=C(C(=O)OC(C)C)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 1062913 REFXNPCYFLRUJG-WMZHIEFXSA-N 402.494 4.395 30 50 HIEA Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(C(C)C)cc3)c2c1C#N 2380487 UILGBNPAVMKMJB-HXUWFJFHSA-N 414.509 4.031 30 50 HIEA COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1 2597743 BBSJEQUIMPISPI-ZVHZXABRSA-N 423.469 4.374 30 50 HIEA CN(/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(O)cc1 5047865 KLUTWSSMFDPRDX-XDOYNYLZSA-N 400.887 4.318 30 50 HIEA CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I 8036052 AAORACFZMYMFCG-UHFFFAOYSA-N 419.303 4.372 30 50 HIEA in-vivo O=C(c1cccc(/N=C(\O)c2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1 1124472 VCDUUNMJRRMLSG-UHFFFAOYSA-N 403.457 4.424 30 50 HIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 9123695 AXWQNCWUNQJPTH-QGZVFWFLSA-N 416.246 4.353 30 50 HIEA C=CCC1(CC=C)CCCN1Cc1ccc(OC)c(OC[C@H](O)CN(C)C(C)C)c1 12303422 FNHLQSKWQUPRHP-JOCHJYFZSA-N 416.606 4.262 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 814113 LGPOVHSMRMOZCI-OAQYLSRUSA-N 405.473 4.463 30 50 HIEA O=C(CC[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1)Nc1ccccc1F 12752802 HAWUOPIISSKHON-NRFANRHFSA-N 408.517 4.191 30 50 HIEA C=CCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 169818124 JIQQGTQIIZOEEA-UHFFFAOYSA-N 419.156 4.123 30 50 HIEA O=C(NCCOCc1ccc(Cl)cc1)Nc1cccc(C#Cc2ccccn2)c1 1476126298 RIUQMYZZLUSKHU-UHFFFAOYSA-N 405.885 4.473 30 50 HIEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)CC(c1ccccc1)c1ccccc1 4906656 ATHKOEDAMCFGMP-UHFFFAOYSA-N 403.438 4.175 30 50 HIEA COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccccc1F 936866 TXKLTEINNGUNKV-JOCHJYFZSA-N 420.444 4.027 30 50 HIEA O=S(=O)(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc(F)cc1 32577643 RLGWTHOJDFBXIG-QRVIBDJDSA-N 418.877 4.371 30 50 HIEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)o2)cc1 1857799318 WFXSDBUAKSSULS-NHCUHLMSSA-N 418.472 4.292 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(O)cc1 2844220 IAPCWILQLNQMGA-AOMKIAJQSA-N 407.441 4.066 30 50 HIEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C[C@H](O)c2ccccc2)C1 328603382 FZUBTUAAHAMJTP-OFNKIYASSA-N 418.541 4.110 30 50 HIEA CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(Br)c2)[C@@H]1c1cccc(F)c1 973927 XVVHGBGDDFHTDB-QGZVFWFLSA-N 404.235 4.386 30 50 HIEA Cc1c(/N=C2\NC3(CCCCC3)Cc3ccccc32)c(=O)n(-c2ccccc2)n1C 1212627 MFOCWXWVYRRDAS-UHFFFAOYSA-N 400.526 4.411 30 50 HIEA COc1ccc([N+](=O)[O-])cc1/C=C1\S/C(=N/c2cccc(Cl)c2C)NC1=O 15016573 IYEKVAHYYLLVMS-SXGWCWSVSA-N 403.847 4.457 30 50 HIEA O=S(=O)(N/N=C/c1ccc(OC/C=C/c2ccccc2)cc1)c1ccc(F)cc1 17088494 BUKDRZWISIIQFP-JGJJUGQQSA-N 410.470 4.230 30 50 HIEA CCN1C(=O)/C(=C\C(=O)c2ccc(Br)s2)c2cc([N+](=O)[O-])ccc21 5059896 GKKOQJRJYCMPNW-FLIBITNWSA-N 407.245 4.052 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccccc2Cl)cc1 19898763 RUZQLMJSOMZAKI-LJQANCHMSA-N 413.857 4.092 30 50 HIEA CC(=O)N(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1cccc(Cl)c1 4725434 KQYSNNZAXNFTEO-UHFFFAOYSA-N 408.885 4.470 30 50 HIEA O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4915509 FUTRQVGXHFEHQJ-ZFWWWQNUSA-N 414.820 4.392 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c[nH]c2ccccc12 12385021 ONOKTFYAQLOIIC-JYYJXNPCSA-N 401.466 4.399 30 50 HIEA Cc1ccc(CN2CCC(CN(C)Cc3ccc(C#Cc4cncnc4)cc3)CC2)o1 12591978 SWRNIBNRLKRRPO-UHFFFAOYSA-N 414.553 4.122 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1ccc(OC)cc1 225512263 LHWPBYYMQDCYJN-FYYLOGMGSA-N 410.466 4.032 30 50 HIEA COc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1Br 9011949 ZOJMWGPHBXBDOH-VXLYETTFSA-N 419.304 4.270 30 50 HIEA CC(C)(C)OC(=O)N1CC[C@@H](/N=C(/O)c2ccc(-n3cccn3)c(F)c2)C(C)(C)C1 328589532 HHDUHFGNXRCXCM-GOSISDBHSA-N 416.497 4.352 30 50 HIEA CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc(C#CC(C)(C)O)cc2)cc1 1506397009 PPVZBZJEUCOBJY-DEOSSOPVSA-N 404.554 4.238 30 50 HIEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F 6813820 PPCQBUJMFULQIZ-DGXIYAMASA-N 400.409 4.403 30 50 HIEA N#Cc1cnn2c1N(C(=O)CCc1ccc(F)cc1)[C@@H](C1CC1)C[C@@H]2C(F)(F)F 20607957 DMUQJKGFZQOSHR-IAGOWNOFSA-N 406.383 4.145 30 50 HIEA C=C(C)CN1CCN(c2c3c(nc4c(-c5ccccc5)c(C)nn24)CCCC3)CC1 2223766 HTAOWVGTTTUUON-UHFFFAOYSA-N 401.558 4.282 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 100075973 XOVXDEWEQNHSEI-FQEVSTJZSA-N 415.555 4.293 30 50 HIEA COc1cc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc(Br)c1O 1248858 NSRVLRWXKLCRSB-DJKKODMXSA-N 419.304 4.275 30 50 HIEA C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 1421931 JKLCUFUXUWAMMM-KRWDZBQOSA-N 408.861 4.278 30 50 HIEA CCc1ccccc1/N=C(\O)[C@@H]1CC(=O)N=C(Nc2cc(OC)ccc2OC)S1 2594752 SWTQDFVCSHFBOT-SFHVURJKSA-N 413.499 4.354 30 50 HIEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4915522 FUTRQVGXHFEHQJ-DZGCQCFKSA-N 414.820 4.392 30 50 HIEA COc1ccc(/C=C/C(=O)c2ccc(I)cc2)c(OC)c1OC 8440167 FGDUOWAMPRTBGW-UXBLZVDNSA-N 424.234 4.213 30 50 HIEA C=CCOc1ccccc1/C=C1/SC(N2CCN(Cc3ccccc3)CC2)=NC1=O 19866137 SJUFHHHMFSIZPT-OQKWZONESA-N 419.550 4.040 30 50 HIEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3\C[C@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1 226502461 JCIGLNNBGVGJTH-WFESDURVSA-N 412.559 4.113 30 50 HIEA CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 5444592 FNGXVYVKINJBNE-NRFANRHFSA-N 400.434 4.263 30 50 HIEA C=CCOCCOC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 815176965 BEXSLBYNVCBUGC-UHFFFAOYSA-N 423.416 4.374 30 50 HIEA Cc1c(C(N)=O)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C#N 4777390 PKDLLILFIXMDCJ-UHFFFAOYSA-N 412.298 4.132 30 50 HIEA C#CCN(CC=C)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12198372 ZBFQGBRQVLPWIO-UHFFFAOYSA-N 400.950 4.387 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9013792 RVXOMPOZQSKCQA-HXUWFJFHSA-N 400.390 4.378 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 4820102 UDRSZWHWQPQEBK-OAQYLSRUSA-N 419.433 4.297 30 50 HIEA COc1cc(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1OCc1ccccc1 5027768 IRKNCQOVLVDYBU-IBGZPJMESA-N 400.862 4.145 30 50 HIEA OC[C@@]1(CCc2ccccc2)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 12576383 GQTCBKWWKULQAU-HHHXNRCGSA-N 411.549 4.084 30 50 HIEA COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CCC2 27546964 XRNDELJBCPSHKK-QFIPXVFZSA-N 406.457 4.441 30 50 HIEA COc1ccc(N2CCN(c3oc([C@@H]4C[C@H]4c4ccc(F)cc4)nc3C#N)CC2)cc1 1775975320 HFCAJCVOEHFKPC-LEWJYISDSA-N 418.472 4.292 30 50 HIEA CN(Cc1c[nH]c(C#N)c1)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1 95509781 VDAYAGUDQWNDRY-UHFFFAOYSA-N 404.480 4.292 30 50 HIEA CCCOc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003655 JXJFBRNZHLIJHR-UHFFFAOYSA-N 404.316 4.427 30 50 HIEA CS(=O)(=O)Cc1cccc(N=C(O)[C@@]23CCC[C@@H]2CN(Cc2ccccc2)C3)c1 328608442 ZATDBYVRNCVQPY-NFBKMPQASA-N 412.555 4.122 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 1125081 OBTNTHRXPITLHO-WZONZLPQSA-N 418.493 4.015 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccn1 2522386 FBVFDQHTIUDRPM-UHFFFAOYSA-N 419.432 4.276 30 50 HIEA CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc1 9484228 DKGYYEKUBQAQCP-AOMKIAJQSA-N 403.486 4.133 30 50 HIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)c1OC 217999345 XBLSMUBYVPEZFK-MXDDHBLUSA-N 418.401 4.354 30 50 HIEA biogenic N#Cc1c(C(F)(F)F)cc(N2CCN(c3ccccn3)CC2)n2c1nc1ccccc12 9360612 UPXGCDAVBBLAKG-UHFFFAOYSA-N 422.414 4.100 30 50 HIEA CC(C)[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O 947416 CNJOSRYWLDLZFC-ORAYPTAESA-N 421.522 4.004 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2 2874291 FLBUZSUAYKPRNJ-LJQANCHMSA-N 408.483 4.424 30 50 HIEA C#CC[C@]1(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CCCN1C(=O)OC(C)(C)C 253432089 IWEZZKHBCXJXKP-ZRGWGRIASA-N 402.457 4.017 30 50 HIEA CCCCCCCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 2313182 OTROYJAYTZQXMN-UHFFFAOYSA-N 414.575 4.385 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1 5446105 SXBYEFAMXCFKMV-QFIPXVFZSA-N 415.445 4.492 30 50 HIEA COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c1OC 19638156 YSLVDLWFGYFTRY-OAQYLSRUSA-N 411.498 4.158 30 50 HIEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1 20166915 RUBYJPACLQNJFQ-HXUWFJFHSA-N 412.917 4.097 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 2727160 RGNNLTQJLZEKOD-OAQYLSRUSA-N 414.571 4.017 30 50 HIEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4914004 MUDYKRAOWOUZJA-VXGBXAGGSA-N 402.859 4.314 30 50 HIEA C#C[C@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12 1423077 HZXGFFPXMXJYPE-HXUWFJFHSA-N 400.404 4.255 30 50 HIEA COc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccc(Cl)cc2Cl)S1 5094351 KRSSYKLCVBBKEU-CTJICSLTSA-N 408.310 4.166 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1 245227052 XNMTUWSDEQIYCH-SEDIBGISSA-N 406.869 4.295 30 50 HIEA C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)s1 2504223 RORUKYVCEFATDV-ZDUSSCGKSA-N 415.515 4.483 30 50 HIEA C#C[C@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 4745230 ZBPWVCRREZFYDO-XMMPIXPASA-N 424.928 4.178 30 50 HIEA OC1=Nc2ccc(N=C(O)[C@H]3CCO[C@@H]3c3ccnn3Cc3ccccc3)cc2OC1 328603742 HAFZCNHBZZWDGS-JTSKRJEESA-N 418.453 4.278 30 50 HIEA N#Cc1ccc(N2CCC[C@H](Nc3ccc(Oc4ccc(Cl)nn4)cc3)C2=O)cc1 778549791 CYPSBHVFUXYCGV-IBGZPJMESA-N 419.872 4.401 30 50 HIEA CC[C@H]1CCc2c(sc(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C#N)C1 815220 DCIPGNMYCBPDSH-JTQLQIEISA-N 416.457 4.071 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(F)cc1 1125510 YRXUIHOKSDGBCG-UHFFFAOYSA-N 412.490 4.400 30 50 HIEA COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 15769360 INFVASQBBBGCDD-OAQYLSRUSA-N 419.408 4.323 30 50 HIEA C=CCc1cccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)oc12 1072216 ZJAVTOYUBWPPFH-UHFFFAOYSA-N 408.885 4.137 30 50 HIEA CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 95576075 WKDNQONLGXOZRG-BOPKNSRXSA-N 412.537 4.236 30 50 HIEA in-man Cc1noc(C)c1CCCNC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 804436162 MRGQCXGYLQSYND-UHFFFAOYSA-N 414.937 4.172 30 50 HIEA C=CCN(C(=S)Nc1cccc(C)c1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 2768627 DBGSKOMEUCCSNO-FQEVSTJZSA-N 407.539 4.074 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)c1 4916395 YEUYCNSFDGJIQW-DYVFJYSZSA-N 411.885 4.362 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1 20562213 SXWUOOHQVKUVBH-WAIKUNEKSA-N 422.550 4.349 30 50 HIEA CC(C)Cc1noc([C@H]2CCCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)n1 1506411298 YCRFZPVCKQHSJZ-SFHVURJKSA-N 407.514 4.181 30 50 HIEA Cc1ccccc1-c1nnc(S)n1/N=C/c1cc(Br)cc(C)c1O 1875264377 GUNRGNDXBKJUCV-DJKKODMXSA-N 403.305 4.201 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@](CO)(CCCc3ccccc3)C2)s1 15065529 YGFJQMYXLGHSQQ-VWLOTQADSA-N 411.611 4.468 30 50 HIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 18155401 DRRZZYAKAIKQLL-JOCHJYFZSA-N 402.498 4.028 30 50 HIEA COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 19536196 NXMOOZGTEGJPGD-QFIPXVFZSA-N 411.498 4.245 30 50 HIEA C[C@H](CCc1ccco1)N(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 252694882 RFDZLHQISAXUIQ-WVMNAGHFSA-N 401.547 4.060 30 50 HIEA biogenic CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)o1 12092810 LUNICTAGMFEQTQ-OAQYLSRUSA-N 415.489 4.290 30 50 HIEA O=[N+]([O-])c1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20065134 VWIBXJATTNATIR-NCELDCMTSA-N 400.482 4.336 30 50 HIEA COc1cccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1O 100006874 PDBBQNRBKGCFKI-LJQANCHMSA-N 414.498 4.260 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccs1 100623248 XWELREAAZOGAJP-FPTDNZKUSA-N 409.507 4.291 30 50 HIEA O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253402309 GGAJEMHHNRPRLX-HRVJUDJTSA-N 412.397 4.442 30 50 HIEA biogenic CCOC(=O)[C@H]1C(=O)C=C(Nc2cc([N+](=O)[O-])ccc2C)C[C@@H]1c1cccc(OC)c1 1079968 DTIYAOZTKPREMZ-DENIHFKCSA-N 424.453 4.144 30 50 HIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 1067262 JADKDTLNJJVOSS-UHFFFAOYSA-N 417.336 4.078 30 50 HIEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1OC 6819533 LWWDEZFVXQNFRJ-XJKSGUPXSA-N 411.885 4.362 30 50 HIEA CC(C)N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 18113349 KEVLKOAKQZGWKY-UHFFFAOYSA-N 415.740 4.236 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(C3CCCC3)[C@H]2c2ccc(OC)cc2)cc1 20606228 FKNDNOXMFTYJKK-NRFANRHFSA-N 407.466 4.225 30 50 HIEA C=CCN(CC=C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 23339846 FFPLEMFDPKHFCH-UHFFFAOYSA-N 420.944 4.360 30 50 HIEA CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4189585 LGTHLNMURRWVPX-FSJXIACGSA-N 406.482 4.316 30 50 HIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C[C@@H](C)CC)CC2)C1=O 299758786 LTHAGHVMBMWHGY-LVXARBLLSA-N 423.601 4.081 30 50 HIEA COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccccc1Cl 1170755 LGOGOZZAWWOIAR-GZIVZEMBSA-N 421.682 4.164 30 50 HIEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc4ccccc34)S2)cc1 5843440 QKTWHZITWRSBSM-SGSZHJQISA-N 402.523 4.070 30 50 HIEA N#Cc1ccccc1Sc1ccc(C(=O)NCc2nc(-c3ccncc3)no2)cc1 479548745 VOIBKCZSBIQKMW-UHFFFAOYSA-N 413.462 4.084 30 50 HIEA CC(=O)N[C@@H](Oc1ccc(/C=N/Nc2ccccc2)cc1)C(Cl)(Cl)Cl 4578235 GTLULQKVHSFWIX-XYHOIZSOSA-N 400.693 4.344 30 50 HIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1ccccc1)C2 14748856 SITXGCPYXPUUBQ-OAQYLSRUSA-N 406.574 4.075 30 50 HIEA N#Cc1ccc(C(=O)Nc2ccc(I)cc2Cl)c(F)c1 678650 ZBBAEDILLKNCPY-UHFFFAOYSA-N 400.578 4.208 30 50 HIEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)C1CCCCC1 12378786 HVINIJGMBDVVFH-PDYUXYPTSA-N 406.939 4.212 30 50 HIEA C=CCN1C(=O)[C@@H](Cc2ccccc2Cl)S/C1=N/c1ccc(C(=O)O)cc1 61963750 JAMBIMPRQMBAGU-MBOBHEEDSA-N 400.887 4.398 30 50 HIEA CNC(=O)O[C@@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccc(Br)cc3)cc2)O1 71769388 PFOCNVBPIJSPTF-AZUAARDMSA-N 416.271 4.169 30 50 HIEA CCOC(=O)c1csc(C/N=C(/O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1 328604260 JDXUEIKKLNAIKW-BTYIYWSLSA-N 400.500 4.134 30 50 HIEA CCOc1cc(C#N)cc(I)c1OCc1cccc([N+](=O)[O-])c1 16426266 DOXPASIHIFJRLZ-UHFFFAOYSA-N 424.194 4.049 30 50 HIEA COc1cccc(CN/C=C2/Nc3ccc(Br)c(Cl)c3C2=O)c1OC 100442644 ZMEQHBKZRTUOJN-UKTHLTGXSA-N 423.694 4.359 30 50 HIEA Cc1ccc(S(=O)(=O)Nc2ccc(/N=C(\O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1 6858593 DRYNNGBUJCIXDG-MOPGFXCFSA-N 416.499 4.275 30 50 HIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 217621248 LAKPENBSUOFOJZ-GFIJVFARSA-N 414.413 4.458 30 50 HIEA biogenic COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OC 238997218 ABBIMKFXFFWGJT-UHFFFAOYSA-N 409.298 4.440 30 50 HIEA CN(C)Cc1ccc([C@H]2CCCCN2C(=O)c2ccc(C#CC(C)(C)O)cc2)cc1 1506397017 PPVZBZJEUCOBJY-XMMPIXPASA-N 404.554 4.238 30 50 HIEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 752197 OTQQYRMAPJSXMG-QFIPXVFZSA-N 402.494 4.429 30 50 HIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 2775355 OLTFBTUPPIWMLY-NRFANRHFSA-N 415.505 4.398 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 4333224 IRSYJVGYRIIXJC-NRFANRHFSA-N 418.424 4.008 30 50 HIEA N#CC(CCCN1CCN(/N=C/c2cccnc2)CC1)(c1ccccc1)c1ccccc1 4423343 QFYKXKMYVYOUNJ-JBASAIQMSA-N 423.564 4.323 30 50 HIEA in-vitro CCOC(=O)N1C/C(=C\c2ccccc2OC)C(=O)/C(=C/c2ccccc2OC)C1 4547531 XOCVEVUAIVPSRV-IWGRKNQJSA-N 407.466 4.212 30 50 HIEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 4915939 CLUKQSKTHOMFSS-GWCFXTLKSA-N 402.859 4.314 30 50 HIEA Cc1c([C@H](C)NCc2ccc(C#Cc3cncnc3)cc2)cnn1-c1cccc(F)c1 12091078 SJDLZLFMWIGTAJ-SFHVURJKSA-N 411.484 4.360 30 50 HIEA Cc1c(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n(-c2ccccc2)n1C 872922 OTIXITMLKWHBFE-OEAKJJBVSA-N 402.410 4.403 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 19535978 QKMSODBVRKUPMX-KRWDZBQOSA-N 404.304 4.226 30 50 HIEA biogenic,in-vitro COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 19771174 YDCQRRZOHXVNOS-DEOSSOPVSA-N 417.505 4.449 30 50 HIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 9007711 TUHUEVPKXLFYCH-DJKKODMXSA-N 419.850 4.069 30 50 HIEA CC(C)c1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1 1775977989 ZDYBXQXNBATFIK-FQEVSTJZSA-N 406.486 4.415 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1 1131161 NLGXSRAGUXTLET-XDHUDOTRSA-N 418.493 4.015 30 50 HIEA COc1ccc(CCNc2oc(/C=C/c3ccc(OC)c(OC)c3)nc2C#N)cc1 8474547 ZWFWXINLOQAMDC-YRNVUSSQSA-N 405.454 4.397 30 50 HIEA COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2Br)cc1OC 5046765 NQJGESKWHFHPKS-BQYQJAHWSA-N 407.220 4.183 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@](CO)(CCCc3ccccc3)C2)s1 15065530 YGFJQMYXLGHSQQ-RUZDIDTESA-N 411.611 4.468 30 50 HIEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc21 32593381 JVKQFDAJUSMLGX-UHFFFAOYSA-N 403.438 4.122 30 50 HIEA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3Cc3c[nH]c(C#N)c3)cc2)c1 95503989 FJSFBRJNBXZQIT-QHCPKHFHSA-N 400.482 4.165 30 50 HIEA C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(OC)cc1 1159638 KBDCKSLMMDSCRS-UHFFFAOYSA-N 408.527 4.487 30 50 HIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 9046200 HJGXDKNQPMJBBF-FQEVSTJZSA-N 421.884 4.205 30 50 HIEA CC(C)c1csc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)n1 218474728 XKDKASBQRCAVOG-UHFFFAOYSA-N 410.568 4.145 30 50 HIEA OCC#Cc1csc(CN2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 1704308811 LAYCWQHMBYEOMS-VWLOTQADSA-N 415.562 4.029 30 50 HIEA CC(C)(C)OC(=O)NC(=NCCCCCCCCC(=O)O)NC(=O)OC(C)(C)C 1857781187 UOELBQYAKSWTML-UHFFFAOYSA-N 415.531 4.207 30 50 HIEA C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1 2746345 LYTDHDMJHPOFBS-GFCCVEGCSA-N 410.886 4.081 30 50 HIEA C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 4386168 YYSXJROZRYMJIM-NRFANRHFSA-N 405.454 4.072 30 50 HIEA Cc1cccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccc(C#CC(C)(C)O)o2)c1C 11754207 GHVCCFSPSVMAKA-FQEVSTJZSA-N 417.509 4.012 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2)cc1F 16729317 YLOLWLLJLONXDZ-OAQYLSRUSA-N 418.424 4.008 30 50 HIEA C[C@@H](O/N=C(/N)c1cccc(CN2CCCCC2)c1)c1noc(-c2ccccc2)n1 170616322 BUTLORPJUJDYTO-QGZVFWFLSA-N 405.502 4.121 30 50 HIEA N=C(O)c1cnn2c1C[C@H](C/N=C(/O)C1(c3cccc(C(F)(F)F)c3)CC1)CC2 328605480 NYJVRIRYOSTUMQ-GFCCVEGCSA-N 406.408 4.036 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 766475 BXKSOVBLTKPYSC-CYFREDJKSA-N 416.521 4.287 30 50 HIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C 2055308 NQNLXLYGLBJOPY-JOCHJYFZSA-N 413.514 4.021 30 50 HIEA Cc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCCCC3)NC2=O)c1C 6504457 DTQVGVHKFFNMNL-SFHVURJKSA-N 400.548 4.320 30 50 HIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC 18152780 UYFPUEKZSIKQNM-FQEVSTJZSA-N 413.514 4.261 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 19624781 JSYWIIHSOUQPJY-HSZRJFAPSA-N 416.521 4.472 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 19760616 XQSTWVIBYHXLDF-OXQOHEQNSA-N 401.890 4.030 30 50 HIEA biogenic CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1 19788948 NWNVATKGRBJVCN-NRFANRHFSA-N 407.466 4.253 30 50 HIEA CC(C)(C)OC(=O)N[C@H](c1ccccc1)C(C)(C)C(=O)NCC#Cc1ccccc1 253420047 SSWZTSXEIRTDRI-OAQYLSRUSA-N 406.526 4.447 30 50 HIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2OC)cc1 1473638 NXSONVGSGHNKHH-VXLYETTFSA-N 419.304 4.270 30 50 HIEA CCN(Cc1ccc(C#CCCO)cc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 12754885 ULVJKEJNMYXWNC-SANMLTNESA-N 422.588 4.336 30 50 HIEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)n1nc(C(F)(F)F)nc1N2 13124502 BJKOCRSVLPCKDM-SJKOYZFVSA-N 400.360 4.306 30 50 HIEA COc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 22078701 OPLXUHNEYRPGAC-NHFJDJAPSA-N 415.537 4.445 30 50 HIEA O=S(=O)(N/N=C\c1cccc(OCc2ccc(Cl)cc2)c1)c1ccc(F)cc1 32577645 VUYJRVUTITVOHY-QRVIBDJDSA-N 418.877 4.371 30 50 HIEA C#CC[C@]1(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)CCCN1C(=O)OC(C)(C)C 253432087 IWEZZKHBCXJXKP-YZVOILCLSA-N 402.457 4.017 30 50 HIEA O=C(C[C@@H](/N=C(/O)c1ccccc1)c1ccccc1)N1CCCc2ccnc(O)c21 328589911 PNUPFTZWSYYBSL-HXUWFJFHSA-N 401.466 4.203 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 6813894 SAWIJWZEUOWCSO-OAQYLSRUSA-N 414.417 4.373 30 50 HIEA C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(CCCOC(C)C)c(=O)c23)C1 15005219 AHQSLKZSHLKDSD-QGZVFWFLSA-N 403.592 4.028 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 95170311 GZDKAOSNUQSMQD-QFIPXVFZSA-N 415.493 4.169 30 50 HIEA CCCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(C)[C@H](C(=O)OC)C1=O 100319533 GITRQQJMIOVDNN-KRWDZBQOSA-N 422.319 4.273 30 50 HIEA COCCCn1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc2oc(C3CC3)nc2c1 328605902 PSOVFYNASHYQQM-JXFKEZNVSA-N 410.474 4.304 30 50 HIEA CN(CC(=O)Nc1cc(F)ccc1NC(=O)OC(C)(C)C)c1ccc(C#N)cc1F 1875315153 JUYKTMPCUXUNEN-UHFFFAOYSA-N 416.428 4.258 30 50 HIEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCC(C2CCCC2)C2CCCC2)[nH]1 2325852864 WPSUUYBGQVPWJA-UHFFFAOYSA-N 409.509 4.423 30 50 HIEA C=CCN(C(=S)Nc1ccc(C)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 2768409 VMAKPQDAQDDSQC-FQEVSTJZSA-N 407.539 4.074 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1c[nH]c2ccccc12 12385020 ONOKTFYAQLOIIC-XOJPMGEXSA-N 401.466 4.399 30 50 HIEA COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1 5490895 ZQKMCRJYZKHNBE-JOCHJYFZSA-N 403.482 4.005 30 50 HIEA N#CC[C@@H](CC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccccc1 225413626 NINTXUMZZARCEJ-FQEVSTJZSA-N 404.510 4.473 30 50 HIEA N#Cc1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)sc2c1CCCC2 2745866 VMORDNOOZVRGGV-UHFFFAOYSA-N 420.523 4.049 30 50 HIEA C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCCCC)cc1 22257930 NUGXOCNNLZJBNM-LTGZKZEYSA-N 424.453 4.274 30 50 HIEA CCn1c(C)cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c1C 245253717 LHTBWDPWZLLQFH-IRZHRRCCSA-N 424.570 4.195 30 50 HIEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)C[C@@H]1CCCO1)c1ccnc2ccccc12 252504744 FIMKMPPZIRPLIB-DTZSKYKMSA-N 406.526 4.285 30 50 HIEA C=CCOc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1cc(C)ccc1C 746928758 MXPHQXFCWJOLSC-SFHVURJKSA-N 419.481 4.238 30 50 HIEA CN(C)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 5695385 UIRMRDGKBAXRJG-YBFXNURJSA-N 402.321 4.318 30 50 HIEA O=C(COc1ccc2c(c1)O/C(=C/c1ccco1)C2=O)c1ccc2c(c1)OCCCO2 218100996 SJONVXIDATUDLK-YDZHTSKRSA-N 418.401 4.319 30 50 HIEA biogenic C#CCCC1(CCC(=O)N2CCCC[C@@H]2C2(CNC(=O)OC(C)(C)C)CCC2)N=N1 2325894583 AJUVRWNWUMZRQT-GOSISDBHSA-N 416.566 4.418 30 50 HIEA CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 4915178 AXPPOSDLYTYXHI-IEBWSBKVSA-N 421.493 4.107 30 50 HIEA Cc1ccc(/C(N)=N/OC(=O)COc2ccc3ccccc3c2Br)cc1 5065520 KPJZJSDPXHIATC-UHFFFAOYSA-N 413.271 4.153 30 50 HIEA Cc1c([C@H](C)NCc2ccc(C#CC(C)(C)O)cc2)cnn1-c1ccc(F)cc1F 12304386 ZDSCLRAASUFABP-INIZCTEOSA-N 409.480 4.432 30 50 HIEA COc1ccccc1/C=C/[C@@H]1C/C(=C2/C(=O)C=C(C)OC2=O)Nc2ccccc2N1 170625910 WSIYKARWVFZBKH-MLPLNRBZSA-N 402.450 4.289 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(Nc2cc([N+](=O)[O-])ccc2C)C[C@H]1c1cccc(OC)c1 1079970 DTIYAOZTKPREMZ-SIKLNZKXSA-N 424.453 4.144 30 50 HIEA Cc1ccc(N/C(N)=N/c2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)cc1C 1890730 ZQNREZVADFWYSW-UHFFFAOYSA-N 413.934 4.391 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)c([N+](=O)[O-])c1 4189121 XRRLYOGTZUVJFH-XFPJRNFQSA-N 421.453 4.134 30 50 HIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 19112635 GHGXEPCUBNKGSL-WIYYLYMNSA-N 408.542 4.202 30 50 HIEA CC(C)(C)C(=O)N1CCC[C@@H](C(O)=NNc2ncnc3sc4c(c23)CCCC4)C1 328596102 SGDWCFDMFAFPPH-CYBMUJFWSA-N 415.563 4.138 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)o1 13548320 YXOSJGCBJULENR-IBGZPJMESA-N 408.841 4.415 30 50 HIEA C=CCC(=O)NCc1nc(-c2ccccc2NC(=O)CCOc2ccccc2)oc1C 14987301 ALTJUSGTTRUZQF-UHFFFAOYSA-N 419.481 4.250 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 19774610 SSZYHSHBAAXNBH-DNVCBOLYSA-N 401.528 4.074 30 50 HIEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(=O)[C@]2(O)C(F)(F)F 2386342 NFZWAFPJQDSXHK-INIZCTEOSA-N 408.203 4.277 30 50 HIEA C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(F)c1 4736321 HCBYPPZCCGQPMT-UHFFFAOYSA-N 403.508 4.074 30 50 HIEA C=C1C[C@@H]2[C@H]3C=C(OC)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O 33634184 WNAXMHYJJJYQJJ-GUUPXXPBSA-N 412.526 4.325 30 50 HIEA CN(Cc1ccc(C#CC(C)(C)O)cc1)C[C@H]1CCCN(CCc2ccc(F)cc2)C1 55227620 ZBQLSELVYPUMKR-RUZDIDTESA-N 422.588 4.335 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 649392 CIAPRBFDUKDENW-QHCPKHFHSA-N 423.465 4.008 30 50 HIEA C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CCCC3 1100409 JRFHYCYPCSCMRH-UHFFFAOYSA-N 417.600 4.018 30 50 HIEA CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 4914365 OYTZERAPCULBGO-RTBURBONSA-N 405.494 4.271 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19761287 WYOQRQRCJHJLDE-AUSIDOKSSA-N 402.494 4.395 30 50 HIEA C=CC[C@H]1CC=C[C@H](C)N1Cc1cnc(S(C)(=O)=O)n1CCCc1ccccc1 207691446 AXPPFRVVKFZUEV-FPOVZHCZSA-N 413.587 4.015 30 50 HIEA C#CCCC1(CCC(=O)N[C@H]2CCCC[C@@]23CCN(C(=O)OC(C)(C)C)C3)N=N1 2325894892 WNIKRLHJXLHCDZ-UWJYYQICSA-N 402.539 4.028 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 781158 QGJZULCMKPJIBW-QKKBWIMNSA-N 423.490 4.011 30 50 HIEA COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(Br)cc1O 1131470 KIFYWDGYMCFIJE-NVNXTCNLSA-N 405.273 4.055 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 2758342 XOVXDEWEQNHSEI-HXUWFJFHSA-N 415.555 4.293 30 50 HIEA Fc1ccc(OCc2ccc(/C=N/n3c(S)nnc3C(F)(F)F)o2)cc1Cl 20617920 BRJUDVIHCYFRLX-AERZKKPOSA-N 420.775 4.432 30 50 HIEA COc1ccccc1CCN/C=C1/Nc2ccc(Br)c(Cl)c2C1=O 100442092 VBFFIHZHUGIHPU-GXDHUFHOSA-N 407.695 4.393 30 50 HIEA N#C[C@H](CCc1ccccc1)C(O)=Nc1cccc(S(=O)(=O)NCc2ccco2)c1 328596152 VEFNCZOZIYIJTF-SFHVURJKSA-N 423.494 4.119 30 50 HIEA COCc1ccccc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328605783 PCORDJYLLYZVDP-XZOQPEGZSA-N 405.498 4.312 30 50 HIEA C[C@H](NC(=O)CN(C)Cc1cccc(C#N)c1)c1ccc(Oc2cccnc2)cc1 1875258861 QQGPGNIVTHCNEY-SFHVURJKSA-N 400.482 4.055 30 50 HIEA N#Cc1ccccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356156074 PZPQTVVEWYSNBH-KJBBBAAKSA-N 419.569 4.370 30 50 HIEA COc1ccc(N2CCN(c3oc([C@H]4C[C@@H]4c4cccc(F)c4)nc3C#N)CC2)cc1 1775975716 KNQOSUWAELKUME-RTWAWAEBSA-N 418.472 4.292 30 50 HIEA C[C@@H]1CCc2nc([C@@H](C#N)C(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)sc2C1 2325737880 FHKAGBHDLONTLZ-NBAUWIOGSA-N 423.519 4.082 30 50 HIEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 9379640 UPOPKYRPTKBCSX-QGZVFWFLSA-N 420.248 4.046 30 50 HIEA C=CCn1c(SCC(=O)NC2CC2)nnc1[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 17092552 VPQYMABUSWYDOF-CQSZACIVSA-N 420.966 4.245 30 50 HIEA O=[N+]([O-])c1ccc2c(c1)[C@H](C#Cc1ccccc1)[C@@H]1CCCC[C@]1(N1CCOCC1)O2 19770721 SKBBHBNUUXAXJS-RSEQLOHWSA-N 418.493 4.341 30 50 HIEA CC(C)c1ccc(-c2nc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)cs2)cc1 791177881 GZORZVOZJSPVGS-UHFFFAOYSA-N 417.538 4.163 30 50 HIEA C=C(C)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)COC(C)(C)C3 2213992 WZHCASBEGRUFET-UHFFFAOYSA-N 416.930 4.295 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)Nc1ccccc1-2 2874386 HCBYUFANYRSXBP-LJQANCHMSA-N 408.483 4.337 30 50 HIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 4014913 CHDCBILKDYWOOU-OAQYLSRUSA-N 416.433 4.018 30 50 HIEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c2ccccc12 217824317 MKFJLSFYQMWIOZ-IBGZPJMESA-N 416.429 4.386 30 50 HIEA biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)c(Cl)c1 5045113 KEGXGXWSTOSVFD-MRXNPFEDSA-N 410.253 4.120 30 50 HIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(O)cc2)CC(=O)O3)C1=O 263585492 JGLIHGSIUBTIAW-UZQMFHLOSA-N 414.413 4.458 30 50 HIEA biogenic C[C@H](/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F 328603179 FIPPONQZWKICSY-AUSJPIAWSA-N 400.498 4.008 30 50 HIEA CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 4914256 GJUBKBKBIFERIF-FXAWDEMLSA-N 405.494 4.271 30 50 HIEA CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 4915192 AXPPOSDLYTYXHI-HKUYNNGSSA-N 421.493 4.107 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc([N+](=O)[O-])cc1 1142493 IMOLEVBDXKBIPZ-UHFFFAOYSA-N 423.498 4.387 30 50 HIEA CCNC(=S)N/N=C/c1ccc(OC)c(CSc2nc3ccccc3s2)c1 20352942 YBHKFOSJOAQEDA-SRZZPIQSSA-N 416.597 4.415 30 50 HIEA O=[N+]([O-])c1ccc(CCN2CCCC/C2=N/S(=O)(=O)c2ccc(Cl)cc2)cc1 39627081 BKRSVROQVRTSND-VZCXRCSSSA-N 421.906 4.064 30 50 HIEA in-vitro C=CCSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1OC)Nc1ccccc1-2 2882571 AGDUYNRUAKAUBG-GOSISDBHSA-N 423.454 4.237 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19761281 WYOQRQRCJHJLDE-WMZHIEFXSA-N 402.494 4.395 30 50 HIEA CSc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 1142151 KYPNACKFZGOYQR-NRFANRHFSA-N 405.523 4.410 30 50 HIEA Cc1ccc(-c2noc([C@@]3(C#N)Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)n2)cc1 230066897 IPYQTKGPGJMBNG-NZQKXSOJSA-N 415.453 4.330 30 50 HIEA CC(C)(C)OC(=O)N1CCC[C@H]1CCC(=O)NCCSCc1ccccc1C#N 253432172 JBBSMWBBVSXVFV-IBGZPJMESA-N 417.575 4.087 30 50 HIEA COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1[N+](=O)[O-] 15016713 PFVLQZUKSSMBPV-SXGWCWSVSA-N 403.847 4.457 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1 19770277 QDOHZHBCRIYWGA-XDHUDOTRSA-N 418.493 4.015 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 19772418 GRJUPGPBVZEFEP-QGZVFWFLSA-N 404.850 4.025 30 50 HIEA COc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccccc3)N2)cc1 1790352 PAGYBILODYZFBO-QFIPXVFZSA-N 423.476 4.328 30 50 HIEA Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1 2848454 RQEHNPSQQMKHBA-UHFFFAOYSA-N 409.540 4.025 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br 19772389 CBCXVEXTXYUCBS-KRWDZBQOSA-N 404.304 4.226 30 50 HIEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12 252428720 WWRXLKKVHLBDIO-IKBUJYSCSA-N 421.500 4.077 30 50 HIEA CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1 4115231 WYROKZYMYZSLNB-OAQYLSRUSA-N 415.555 4.350 30 50 HIEA C=CCOc1c(Cl)cc([C@@H]2NC(=O)NC(CCC)=C2C(=O)OCC)cc1OCC 4810631 UDDWCNMUKSLGHY-SFHVURJKSA-N 422.909 4.275 30 50 HIEA C=CCOc1cccc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ncccn4)c3O2)c1 12160012 LPBAEUYTMRXCBJ-IBGZPJMESA-N 421.884 4.095 30 50 HIEA C=CCOc1ccccc1CN1CCC[C@@H](CCC(=O)N(C)CCc2ccccn2)C1 12306381 RRRFLODBTHEZJR-QFIPXVFZSA-N 421.585 4.340 30 50 HIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 19882556 LUDOHFCNQIPLPO-LJQANCHMSA-N 416.880 4.009 30 50 HIEA COc1ccc(N2CCN(c3oc([C@@H]4C[C@@H]4c4cccc(F)c4)nc3C#N)CC2)cc1 1775975714 KNQOSUWAELKUME-NHCUHLMSSA-N 418.472 4.292 30 50 HIEA CC(=O)Nc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(NC(C)=O)c1 3123007 UHIYDLGTLKVDCV-UHFFFAOYSA-N 422.272 4.153 30 50 HIEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 4453043 PIOJQTPEBFTPTD-GOSISDBHSA-N 419.905 4.221 30 50 HIEA N#C[C@@]1(C(=O)O)CC12CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 725240415 DGAALXFPTIPMMY-XMMPIXPASA-N 402.450 4.016 30 50 HIEA C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 4014914 CHDCBILKDYWOOU-NRFANRHFSA-N 416.433 4.018 30 50 HIEA COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1 5045060 OGARTQAJJDFFRI-QFIPXVFZSA-N 406.457 4.441 30 50 HIEA CCOc1cccc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)c1 5408640 RBQMBEMVQDRVSW-RQZCQDPDSA-N 409.334 4.339 30 50 HIEA Cc1ccc(/C(N)=N/OC(=O)COc2ccc(C(C)C)cc2Br)cc1 6797690 JQEDLYTZCONBMF-UHFFFAOYSA-N 405.292 4.123 30 50 HIEA O=C1N/C(=N\N=C\c2ccccc2)S/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 8826576 QKDLDXCVFZGPJM-CGQBXHPFSA-N 417.446 4.239 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 16975035 RFWDKHYWTWARBD-FQEVSTJZSA-N 415.405 4.081 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19890225 JUFSVVKMJFCWTB-QFIPXVFZSA-N 420.440 4.161 30 50 HIEA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)c(C)c1 137961936 HPYXJYJECHFNPV-KMDXXIMOSA-N 423.472 4.226 30 50 HIEA CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 229412779 RBGVQGZNNOUQAA-MTJIALIYSA-N 418.588 4.458 30 50 HIEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)nc21 1186686 AZASVBSNNWFUEH-UHFFFAOYSA-N 417.494 4.099 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 6812991 ANZZPDCDQGPTDD-NRFANRHFSA-N 402.425 4.308 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1cc2ccccc2o1 1130298 YZWFCKZXQZSFML-FQEVSTJZSA-N 400.390 4.199 30 50 HIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 9007508 HGHAEKMRGQKFMZ-HXUWFJFHSA-N 421.884 4.205 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccncc1 1225106 ONBHSAKDNIGEQZ-UHFFFAOYSA-N 419.432 4.276 30 50 HIEA CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1 20295405 LKXRCCNLXMBJTG-UHFFFAOYSA-N 419.554 4.302 30 50 HIEA CC1(C)OB(c2ccccc2COc2ccc(Br)cc2F)OC1(C)C 304620804 XMQBWSMLPLFWOP-UHFFFAOYSA-N 407.088 4.466 30 50 HIEA C[C@@H](Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1 2751023 DGNRVGPZXZKQQS-GFCCVEGCSA-N 410.886 4.494 30 50 HIEA C[n+]1cccc([C@@H]2CCCC[N@@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1 245309806 GKZNKWCBZHJMBQ-IZEXYCQBSA-N 424.588 4.493 30 50 HIEA biogenic COc1ccc(OC)c([C@H]2CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)c1 824629377 LKWGTSMREZSDPJ-SFHVURJKSA-N 405.494 4.227 30 50 HIEA CC[C@@H](C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O 1196824 JLKZSNDEWBYHLO-BFUOFWGJSA-N 421.522 4.148 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 5583904 YBPCCROFNYOOMT-NRFANRHFSA-N 402.425 4.308 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 4728220 ZMPGILGSMDMTDK-VGOFRKELSA-N 418.449 4.129 30 50 HIEA N/C(Cc1ccc(Cl)c(Cl)c1)=N\OC(=O)c1cccc(Br)c1 4690330 HFUFNTNWRZYKNG-UHFFFAOYSA-N 402.075 4.428 30 50 HIEA CCOc1ccc(CC(=O)Nc2cc(OCC)c(OCC)cc2C#N)cc1OCC 978055 ATJSTIMYRKEWOR-UHFFFAOYSA-N 412.486 4.334 30 50 HIEA C=CCOc1cc(Br)c(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 2087327 WHVIFNWYHMFMMT-YBEGLDIGSA-N 414.255 4.367 30 50 HIEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)Cc1ccccc1OC(C)C)CC2 328602692 CFPCNVCWHQNONW-QGZVFWFLSA-N 412.534 4.145 30 50 HIEA CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc(C(C)C)cc3)NC2=O)cc1 4754375 UIHUWLVNFSZAGV-LSCMLXDISA-N 423.538 4.151 30 50 HIEA C[n+]1cccc([C@@H]2CCCC[N@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1 245309963 GKZNKWCBZHJMBQ-QCENPCRXSA-N 424.588 4.493 30 50 HIEA biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 13004484 UFUNAIFVSOIFNC-OAQYLSRUSA-N 418.449 4.242 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 19313858 ZMPGILGSMDMTDK-HTAPYJJXSA-N 418.449 4.129 30 50 HIEA COc1ccc(-c2nc(CN3CCC[C@@]4(CCCCO4)[C@@H]3C#N)cs2)c(OC)c1 253432377 JXMQBHYXSDOPBW-UNMCSNQZSA-N 413.543 4.255 30 50 HIEA COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1OCc1ccccc1 1743121 NBPSQKZFSHNIKL-LGUFXXKBSA-N 401.510 4.430 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)c1 4986792 LAYGDKMSJVCSPN-KBXCAEBGSA-N 411.885 4.362 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 18354727 CWGYURFGHFWNOE-QFIPXVFZSA-N 406.526 4.258 30 50 HIEA C#CCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1OC 15010725 UKHZUCAWOLNRRY-HKWRFOASSA-N 409.532 4.151 30 50 HIEA C=CCn1c(SCCN2CCCCCC2)nnc1C1CCN(CC(C)C)CC1 299775790 KMESVKKAEWMHCO-UHFFFAOYSA-N 405.656 4.268 30 50 HIEA N#Cc1cccc(COc2cccc(CN3CCC[C@H](c4n[nH]cc4C(=N)O)C3)c2)c1 328604055 IGXJOXYQALKLIT-FQEVSTJZSA-N 415.497 4.123 30 50 HIEA CC(C)c1cc(NC(=O)N2CC(Oc3cccc(C#N)c3)C2)n(Cc2ccccc2)n1 1875336570 HJSSORXGHGOIQC-UHFFFAOYSA-N 415.497 4.222 30 50 HIEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21 1164088 LPYFRJLXXBHCAP-NRFANRHFSA-N 414.299 4.005 30 50 HIEA COC(=O)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F 100046065 OVAULROCPRKKJF-ZCFIWIBFSA-N 422.093 4.277 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 3094406 IVHGCFIOCGOIIW-IBGZPJMESA-N 403.906 4.134 30 50 HIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 9331361 RUCVKVZYJCJKSB-KRWDZBQOSA-N 416.246 4.353 30 50 HIEA O=S(=O)(N/N=C/c1ccc(OCc2ccccc2F)cc1)c1ccc(Cl)cc1 17091682 FZZJMWLJHTWQPY-YDZHTSKRSA-N 418.877 4.371 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 19638119 YXAJQJMVPRELMH-GOSISDBHSA-N 404.304 4.369 30 50 HIEA O=S(=O)(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1ccccc1 657837 HPNMQUUYHMGBGX-HYARGMPZSA-N 400.887 4.231 30 50 HIEA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)c(C)c1 12578477 PJXREWXCYDUMNQ-NRFANRHFSA-N 404.510 4.013 30 50 HIEA C=CCn1cc(-c2ccccc2)nc1NS(=O)(=O)c1cccc(Br)c1 16711752 OCGYQLNXUVYRFP-UHFFFAOYSA-N 418.316 4.299 30 50 HIEA CNC(=O)c1ccc(CN(Cc2ccco2)Cc2c(C#N)n(C)c3ccccc23)cc1 2325852807 UBVLPMXTJRLBAB-UHFFFAOYSA-N 412.493 4.205 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 100553613 BNGIKVUABZUKQY-GCJKJVERSA-N 409.526 4.321 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1 5027539 OEEOWVHBBQDKLJ-BTYIYWSLSA-N 415.555 4.383 30 50 HIEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)C(=O)[C@@]2(O)C(F)(F)F 2386344 NFZWAFPJQDSXHK-MRXNPFEDSA-N 408.203 4.277 30 50 HIEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1F 6813819 PPCQBUJMFULQIZ-TWLJRWAQSA-N 400.409 4.403 30 50 HIEA C=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCCCCCC2)c(OC)c1 11839515 SOASHMQXMKLWHT-JOCHJYFZSA-N 404.595 4.099 30 50 HIEA O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)n1nc(C(F)(F)F)nc1N2 18117991 LADIOSBAWGGANY-SJKOYZFVSA-N 400.360 4.306 30 50 HIEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2Cl)c2cc(Br)ccc21 1066141 MBEBYZBHYIJYKO-LJQANCHMSA-N 420.690 4.096 30 50 HIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(SC)cc2)cc(OC)c1OC 6004612 CAWSFELCBNYGKJ-RGVLZGJSSA-N 416.528 4.238 30 50 HIEA CCN(CC)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 19794477 RXKGPGFJCPFQFN-IBGZPJMESA-N 416.880 4.357 30 50 HIEA C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4 1218874 SZYMQLIJVMZZDY-UHFFFAOYSA-N 408.552 4.311 30 50 HIEA O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)c(Cl)c1 8834399 KFOQYRWUHKNGTQ-UHFFFAOYSA-N 422.245 4.063 30 50 HIEA O=C(OCC#Cc1cnn(-c2ccccc2)c1)c1ccc(C#Cc2ccccc2)cc1 1875352924 GKJIZMSLZGURNH-UHFFFAOYSA-N 402.453 4.481 30 50 HIEA C=CCOc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 19865805 QFDHDAJACPDBHG-OQKWZONESA-N 419.550 4.040 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccccc2)cc1 13004947 SHLJJBWZICOCBX-NRFANRHFSA-N 413.429 4.476 30 50 HIEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 1004097 DEZOCQGCUZCSFG-UHFFFAOYSA-N 420.534 4.384 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CCC2 6294131 XRNDELJBCPSHKK-JOCHJYFZSA-N 406.457 4.441 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl 19772420 GRJUPGPBVZEFEP-KRWDZBQOSA-N 404.850 4.025 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1 1077042 NYHNIFIUSZYDGA-UHFFFAOYSA-N 409.511 4.432 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1 1131170 NLGXSRAGUXTLET-BXKMTCNYSA-N 418.493 4.015 30 50 HIEA N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)c1ccccc1Br 4690312 YNRXJRKXDYHGSG-UHFFFAOYSA-N 402.075 4.428 30 50 HIEA Cc1cccc2c1[nH]c1nc(N/N=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nnc12 4750829 DCSUBWOMRNKPCO-JJFYIABZSA-N 413.397 4.429 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccco1 8385059 FCQYTTVNKBZVPE-QVOODPNWSA-N 424.404 4.479 30 50 HIEA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3c[nH]c(C#N)c3)C2)cc1Cl 95516929 NORQPWLOOLWXAS-HNNXBMFYSA-N 400.910 4.179 30 50 HIEA C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2ncnn21 4736952 HSAKCCCIDBNIFQ-OAQYLSRUSA-N 401.470 4.079 30 50 HIEA COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1 1768129 FFORQTARUSEPOP-FOKLQQMPSA-N 407.499 4.167 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)Nc1ccccc1-2 2977444 LYFVPJCQKMPXNG-LJQANCHMSA-N 408.483 4.337 30 50 HIEA CC/C(=N\OC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)c1c(C)cc(C)cc1C 5112195 VBBBBOOVJDSUEY-JJIBRWJFSA-N 413.470 4.443 30 50 HIEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 6819514 XCUAMRSWBNLVNZ-WBVHZDCISA-N 409.869 4.131 30 50 HIEA C=CC[C@]1(C#N)C(=S)NC(c2ccccc2)=C(C(=O)OCC)[C@@H]1c1cccnc1 100100863 JARYIWRELCNLKV-WMZHIEFXSA-N 403.507 4.156 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)C(=O)OC)N=N1 2325894764 NUGUPJUKPRCFES-NRFANRHFSA-N 419.481 4.035 30 50 HIEA CC1=C(C(=O)OC2CCCC2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 805496 AZAXMERSNJHICW-QFIPXVFZSA-N 419.477 4.247 30 50 HIEA biogenic COc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1OC 239164775 MWMAVHOXJNWEST-UHFFFAOYSA-N 413.521 4.425 30 50 HIEA C=C(Cl)Cn1c(=O)c(CNCc2ccc(F)cc2)cc2cc(OC)c(OC)cc21 12039644 KPXSOIWZDAMHFB-UHFFFAOYSA-N 416.880 4.200 30 50 HIEA OC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 68591179 PGUIOHNOYADLMU-UHFFFAOYSA-N 410.154 4.311 30 50 HIEA biogenic,in-vitro O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12 252428719 WWRXLKKVHLBDIO-BZDAMEIJSA-N 421.500 4.077 30 50 HIEA CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 2258965 KCMUWHAANPKKHO-UHFFFAOYSA-N 420.966 4.188 30 50 HIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)COC4)n2)cc1OC 2325728088 PVXPFTZNVDKTHN-KRWDZBQOSA-N 406.463 4.348 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccc1OC 5478130 SWXMQZNCVAUFAP-UHFFFAOYSA-N 408.527 4.487 30 50 HIEA COc1ccc(C(=O)/C=C\Nc2ccccc2I)c(OC)c1 95531892 JUAMAJAXAWDDPX-KTKRTIGZSA-N 409.223 4.117 30 50 HIEA C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 2985417 ALYLAUDHZQGVJN-UHFFFAOYSA-N 422.440 4.282 30 50 HIEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC 6819544 MUVIQNKLKDPARV-HOCLYGCPSA-N 411.885 4.362 30 50 HIEA C=CCN(CC=C)C(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12301597 FJSRWUNPQIPYEO-UHFFFAOYSA-N 402.542 4.049 30 50 HIEA CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2ccc(Cl)cc2)S1 18208985 HNRIEQAHNAHDKU-FNLSEGDXSA-N 401.919 4.291 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 19770271 JIAZCSREDLLJMN-QVKFZJNVSA-N 413.489 4.152 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1F 16731089 OBOJVWLKVISIKR-NRFANRHFSA-N 420.415 4.447 30 50 HIEA C[C@H](N1CCN(C(=O)Nc2ccccc2SC[C@H](C)C#N)CC1)C(F)(F)F 428878838 BZLUCEHMMORZET-KGLIPLIRSA-N 400.470 4.039 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H]2CCCC[C@]23CCN(C(=O)OC(C)(C)C)C3)N=N1 2325894889 WNIKRLHJXLHCDZ-DYESRHJHSA-N 402.539 4.028 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 626610 OFYBZKVLSMRMMT-SFHVURJKSA-N 404.304 4.369 30 50 HIEA COc1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1Br 5433007 JOKXIXMCXSLECA-DJKKODMXSA-N 407.268 4.400 30 50 HIEA C#CCN(C(=O)c1cc(COc2ccc(Cl)cc2OC)on1)C1CCCCC1 12718907 GWZVASXAFJETAA-UHFFFAOYSA-N 402.878 4.324 30 50 HIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC 18322548 UYFPUEKZSIKQNM-HXUWFJFHSA-N 413.514 4.261 30 50 HIEA C=CCN1C(=O)[C@@H](C(=O)Nc2ccccc2)[C@H]2c3ccccc3O[C@]13CCCC[C@@H]23 229835167 HCKWLIFVKPDIEV-ZNNUDVHBSA-N 402.494 4.332 30 50 HIEA biogenic CC(C)(C)C(=O)OCC#CCSc1nnc(-c2ccc(Br)cc2)o1 2812885 RZFCWSGMGNRUDW-UHFFFAOYSA-N 409.305 4.184 30 50 HIEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)Cc2cc(F)cc(Cl)c2)C1 1857736717 RYBQJJWEFKJLMQ-INIZCTEOSA-N 416.880 4.219 30 50 HIEA CCCOc1ccc(-c2nc(C#N)c(S(=O)(=O)c3ccc(Cl)cc3)o2)cc1 1857799552 JXFMTEWLHOXXHN-UHFFFAOYSA-N 402.859 4.488 30 50 HIEA C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(OCCCC)cc1 2891992 WSOCQEZYLCIYQY-XSFVSMFZSA-N 423.465 4.094 30 50 HIEA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 12573747 WWYLKNZCZWLOLZ-UHFFFAOYSA-N 419.565 4.197 30 50 HIEA C=CCCC(=O)N(Cc1cc2ccc(OC)cc2nc1N1CCCC1)C[C@H]1CCCO1 14976189 LQGCEJFKVCOMGO-JOCHJYFZSA-N 423.557 4.317 30 50 HIEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2OC)c1 9332434 ZWYKLWVVDJFMTM-VXLYETTFSA-N 419.304 4.270 30 50 HIEA CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2[N+](=O)[O-])C(=O)C1 100034040 WIFCYJMTCUPDDT-LJQANCHMSA-N 413.470 4.454 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1107225 IVBIIYKBHXZVET-VLIAUNLRSA-N 424.478 4.191 30 50 HIEA Cc1cnc(-c2cnn(C)c2N=C(O)Cc2ccc(OCc3c(C)noc3C)cc2)o1 328589865 HYJQLVJKIOPLME-UHFFFAOYSA-N 421.457 4.398 30 50 HIEA C/C(O)=N/C[C@H]1CCn2ncc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c2C1 328604628 KLNXAGYQMLHJQL-ZDUSSCGKSA-N 409.317 4.001 30 50 HIEA O=C(Nc1nc2ccccc2s1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 2565277 AFPIRIQWPFEQKB-GFCCVEGCSA-N 424.244 4.430 30 50 HIEA CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(Cl)cc2)S1 4819795 HNRIEQAHNAHDKU-YPKZHZFPSA-N 401.919 4.291 30 50 HIEA C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)C(F)(F)F)c1 17090537 VGCJESQXUYENOZ-YCPBAFNGSA-N 416.375 4.176 30 50 HIEA C=CCN(C(=O)CSc1nc(=O)c2c(C)cc(C)nc2n1C1CC1)c1ccccc1 20353638 UXJFOPLQAKLHBE-UHFFFAOYSA-N 420.538 4.055 30 50 HIEA C=CC[C@]1(C#N)C(=S)NC(c2ccccc2)=C(C(=O)OCC)[C@H]1c1cccnc1 100100856 JARYIWRELCNLKV-AUSIDOKSSA-N 403.507 4.156 30 50 HIEA O=c1c(/C=N\Cc2cccnc2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 103246767 HVEPBSCOLISKIA-MYYYXRDXSA-N 411.490 4.456 30 50 HIEA C#CCCC1(CCC(=O)N2CCCC[C@H]2C2(CNC(=O)OC(C)(C)C)CCC2)N=N1 2325894584 AJUVRWNWUMZRQT-SFHVURJKSA-N 416.566 4.418 30 50 HIEA Cc1c(C(=O)N(C)C)sc(NC(=O)/C=C/c2ccc(Br)cc2)c1C#N 656147 XQOVZDYHRZDZCP-RMKNXTFCSA-N 418.316 4.044 30 50 HIEA COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c1 5490685 ZRHWQUGCKFXRCV-OAQYLSRUSA-N 400.434 4.182 30 50 HIEA CC/N=C1\S/C(=C\c2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)N1CC 225385454 JBWZZJIHQFCGIG-AXBKCQHESA-N 424.570 4.012 30 50 HIEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1 826802963 ZYFKQGIPLOPNPN-UHFFFAOYSA-N 421.522 4.165 30 50 HIEA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230056892 HPYXJYJECHFNPV-RBZQAINGSA-N 423.472 4.226 30 50 HIEA CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 2863669 VMPPTVBGSWERLM-HXUWFJFHSA-N 424.419 4.032 30 50 HIEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 1857798943 GZCBHIPHUWEDMM-FGZHOGPDSA-N 414.509 4.148 30 50 HIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccsc1 2775964 GFIUKWINOSUXAA-LJQANCHMSA-N 403.544 4.322 30 50 HIEA COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)CCC2 27546954 OQOQCIZLLODRGB-QFIPXVFZSA-N 406.457 4.441 30 50 HIEA O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2O)c(O)c1 100456094 PQHBFVWYNOFVGP-OMCISZLKSA-N 416.025 4.282 30 50 HIEA COC(=O)c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 1478457 NLONDBKUMPRGEZ-VXLYETTFSA-N 417.288 4.039 30 50 HIEA C=CCNC(=S)Nc1sc(C)c(-c2ccc(OC)c(OC)c2)c1C(=O)OCC 2256340 BOQDABFKLUMPQU-UHFFFAOYSA-N 420.556 4.390 30 50 HIEA C=CCN(CC=C)[C@H]1CCc2c(sc3ncn(Cc4cccc(OC)c4)c(=O)c23)C1 19145689 GHKXLIOQAQJRAR-SFHVURJKSA-N 421.566 4.046 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)cc1 1124079 HJGNPEAFZDRUFJ-UHFFFAOYSA-N 422.510 4.073 30 50 HIEA CCn1cc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc1C#N 72425968 AJVYSGAEJXNGGY-UHFFFAOYSA-N 417.479 4.428 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]1CC2 4957018 VGCUCRYLWXVKLX-OHMQHGOSSA-N 405.454 4.420 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccs1 8740947 YRUQBFFKIARYOL-IBGZPJMESA-N 415.511 4.068 30 50 HIEA C/C(O)=N/C[C@@H]1CCn2ncc(/C(O)=N/[C@H](C)c3ncc(-c4ccccc4)o3)c2C1 328606673 SKLASESWDNFEKN-GDBMZVCRSA-N 407.474 4.143 30 50 HIEA CC(C)(C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1)c1ccncc1 328604216 IYSIADFGAMQJJU-GHTZIAJQSA-N 408.477 4.418 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 6813904 SAWIJWZEUOWCSO-NRFANRHFSA-N 414.417 4.373 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 4333218 IRSYJVGYRIIXJC-OAQYLSRUSA-N 418.424 4.008 30 50 HIEA COc1ccc(N/C(N)=N/c2nc(O)cc(CSc3ccc(Cl)cc3)n2)cc1 13942802 PSRSUMDLVVEZSB-UHFFFAOYSA-N 415.906 4.195 30 50 HIEA C=CCc1c(C)nc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)[nH]c1=O 18254374 UVRHTGFBFVBPLD-UHFFFAOYSA-N 407.495 4.330 30 50 HIEA COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 19771534 VFLACYBMNGYBML-LPYMAVHISA-N 422.754 4.263 30 50 HIEA COc1ccc(-c2nc(CN3CCC[C@]4(CCCCO4)[C@H]3C#N)cs2)c(OC)c1 253432370 JXMQBHYXSDOPBW-IFMALSPDSA-N 413.543 4.255 30 50 HIEA CCC1(CN2C(=O)[C@@H](CC(=O)NC3CC3)S/C2=N\c2cccc(F)c2F)CCC1 1875265025 YEXGBIKUWUXYHF-ZCMXAENPSA-N 421.513 4.145 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl 2055134 XNXYLFXHFDUXNG-KRWDZBQOSA-N 410.297 4.151 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc1OC 4915258 YJSMGHZINMFUJA-HOCLYGCPSA-N 411.885 4.362 30 50 HIEA Cc1cc(Br)c(NCCN(CCO)Cc2cccc(Cl)c2)c(C#N)c1 2325853160 GAQZVBQCYAPXCS-UHFFFAOYSA-N 422.754 4.189 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1 5446229 SXBYEFAMXCFKMV-JOCHJYFZSA-N 415.445 4.492 30 50 HIEA Cc1c(CCC(=O)Nc2cccc(Cl)c2)c(=O)n2c([nH]c3ccccc32)c1C#N 9546900 HCJMJIRXIDACQZ-UHFFFAOYSA-N 404.857 4.186 30 50 HIEA O/C(=N\C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccc(F)cc2)N1)c1ccco1 96791634 HHKUSRQIZSSKJJ-SFHVURJKSA-N 401.401 4.052 30 50 HIEA N#Cc1cccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CC2CCCCC2)c1 2356153473 IQKZPPWAZSRNRL-SBFWRKJZSA-N 419.569 4.370 30 50 HIEA COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 19827942 LTLIITILUZOBEW-DEOSSOPVSA-N 417.505 4.449 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 1058388 ZBZFBHAQOYYOLJ-LFVJCYFKSA-N 416.506 4.160 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 1204432 XCMJYVYIWWZJRQ-QMHKHESXSA-N 421.468 4.369 30 50 HIEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cn(Cc2ccc(OC)cc2)nn1 12073939 PARAUHIWCUWFAK-QPPBQGQZSA-N 414.509 4.423 30 50 HIEA COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@](C)(O)[C@@H]2C(C)=O)cc1OC 13151586 UKYUDHVJWJPQCG-SDHSZQHLSA-N 423.509 4.103 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 100553610 BNGIKVUABZUKQY-PGRDOPGGSA-N 409.526 4.321 30 50 HIEA CCCCC(=O)N[C@@](Nc1sc(C)c(CC)c1C#N)(C(=O)OCC)C(F)(F)F 3672421 MMPQYKHFKHEWDQ-QGZVFWFLSA-N 419.469 4.031 30 50 HIEA COc1cc(/C=N\N2CCN(c3ccccc3)CC2)ccc1OCc1ccccc1 16901501 CAVGSXRKAZSBSQ-XHPQRKPJSA-N 401.510 4.430 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1 19907418 GBLXGHIVLSYURK-MBSDFSHPSA-N 403.478 4.230 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1 100623252 XWELREAAZOGAJP-JLCFBVMHSA-N 409.507 4.291 30 50 HIEA C=CCNC(=O)C1(NCC(=O)N2c3ccccc3CCc3ccccc32)CCCCC1 2325748898 NKMUTWNZGQQJJD-UHFFFAOYSA-N 417.553 4.045 30 50 HIEA N#CCc1cccc(C(=O)N(CCn2ccnc2)Cc2ccccc2Br)c1 328589780 BJBJIDWNJDIWDI-UHFFFAOYSA-N 423.314 4.054 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1F 16805575 SCLUCAMGUVPXRP-NRFANRHFSA-N 420.415 4.447 30 50 HIEA Cc1coc(NC(=O)CSc2nc(-c3ccncc3)cc(C(F)(F)F)c2C#N)n1 804190 LDRHEJHBPWLHPP-UHFFFAOYSA-N 419.388 4.061 30 50 HIEA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3c[nH]c(C#N)c3)C2)cc1Cl 95516930 NORQPWLOOLWXAS-OAHLLOKOSA-N 400.910 4.179 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1 100191181 RZMYPCSNEHEULF-TVXVBNPNSA-N 404.510 4.006 30 50 HIEA O/C(=N/CCc1ccc2c(c1)CCO2)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328605612 ODROOJOLCRTVFV-JTHBVZDNSA-N 403.482 4.084 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1OC)Nc1ccccc1-2 2882570 AGDUYNRUAKAUBG-SFHVURJKSA-N 423.454 4.237 30 50 HIEA N#Cc1ccc(CN2CCC(CNC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 952964007 AVWWHKRAWFSSFA-UHFFFAOYSA-N 401.432 4.219 30 50 HIEA N#Cc1ccc(N2CC[C@@H](Nc3cccc(Br)c3)C2)nc1C(F)(F)F 1875341804 ITKPWBFUGPTVCE-CQSZACIVSA-N 411.225 4.425 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1 4820103 UDRSZWHWQPQEBK-NRFANRHFSA-N 419.433 4.297 30 50 HIEA C=CCOc1cccc(C(=O)NC[C@H]2Cc3cc(-c4ncccc4C)ccc3O2)c1 12218762 UULBDZXEWIJYMQ-JOCHJYFZSA-N 400.478 4.355 30 50 HIEA C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 15010866 AFOKFZRWJUUYOB-MOSHPQCFSA-N 411.454 4.473 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 19774614 SSZYHSHBAAXNBH-BEFAXECRSA-N 401.528 4.074 30 50 HIEA C=CCNc1cc(N2CCN(C(=O)c3ccc(C)c(Cl)c3)CC2)ccc1[N+](=O)[O-] 4740961 XDMJHPGGZLCUAI-UHFFFAOYSA-N 414.893 4.117 30 50 HIEA N#Cc1ccc(NC(=O)c2cc(/C=C/c3ccccc3)[nH]c(=S)n2)cc1[N+](=O)[O-] 5734103 GVCSXSMHUSGJSZ-SOFGYWHQSA-N 403.423 4.342 30 50 HIEA C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2ncnn21 16400716 ZEMHNXBBXXMGQV-HXUWFJFHSA-N 421.888 4.424 30 50 HIEA COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1 1473653 IXDHPBXLAGCMAV-AWQFTUOYSA-N 409.298 4.440 30 50 HIEA C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 12342708 BZXGYHLAFZYWDV-LICLKQGHSA-N 419.239 4.237 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2 2882477 DXDFSTMCCFSCIL-LJQANCHMSA-N 408.483 4.337 30 50 HIEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 8922946 WSAXDFDXEWEERN-HXUWFJFHSA-N 417.392 4.307 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H]2CCCC[C@@]23CCN(C(=O)OC(C)(C)C)C3)N=N1 2325894891 WNIKRLHJXLHCDZ-UTKZUKDTSA-N 402.539 4.028 30 50 HIEA COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@](C)(O)[C@H]2C(C)=O)cc1OC 13151588 UKYUDHVJWJPQCG-DSITVLBTSA-N 423.509 4.103 30 50 HIEA C#CCCC1(CCC(=O)NC2CCC3(CCCN3C(=O)OC(C)(C)C)CC2)N=N1 2325895046 SGSMXCGUMWVFBK-UHFFFAOYSA-N 402.539 4.171 30 50 HIEA C=CCSC1=N/C(=C\c2cc(OC)c(OC)cc2Br)C(=O)S1 3001796 MOTJNHHAAUDGOW-WDZFZDKYSA-N 400.319 4.356 30 50 HIEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C/c2ccccc2[N+](=O)[O-])cc1 43191056 AJBBLQCFMBDMSP-HZHRSRAPSA-N 421.457 4.360 30 50 HIEA COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(C)C)cc3)C(=O)N2C)cc1 55520515 AKUJKCGQDDKMQZ-MAVBTGMRSA-N 411.527 4.409 30 50 HIEA C=CCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21 100658502 DIRNXDUZTVKWEI-UHFFFAOYSA-N 411.870 4.409 30 50 HIEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 4517623 MSVHDIIPAKUPID-HZHRSRAPSA-N 421.457 4.360 30 50 HIEA C#CCN(C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1)C1CCCCC1 11840778 KIMOMZFKEDAJRN-DEOSSOPVSA-N 412.599 4.175 30 50 HIEA CCc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 13756914 DIDSIPRHMKNLNB-UHFFFAOYSA-N 423.542 4.233 30 50 HIEA COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc1 27532878 UURPPMWQDANQOD-QFIPXVFZSA-N 403.482 4.005 30 50 HIEA N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1OC(F)(F)F)CCCC2 663173 GVAAHALKINLMHW-UHFFFAOYSA-N 407.417 4.461 30 50 HIEA CCCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC 2752512 FAAJLANPAMKTGK-JOCHJYFZSA-N 410.539 4.393 30 50 HIEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1CC 2849275 ROCMXMMAZKTSPW-UHFFFAOYSA-N 408.527 4.336 30 50 HIEA COc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OC 4371094 ABBIMKFXFFWGJT-AWQFTUOYSA-N 409.298 4.440 30 50 HIEA CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(Br)ccc21 169746309 ZMQSMCBTNUUULC-UHFFFAOYSA-N 422.128 4.486 30 50 HIEA in-vitro COc1ccc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)cc1OC 328606945 UDDASZNOFQASFY-SIKLNZKXSA-N 407.470 4.314 30 50 HIEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)n1nc(C(F)(F)F)nc1N2 13124501 BJKOCRSVLPCKDM-SJCJKPOMSA-N 400.360 4.306 30 50 HIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 19798437 VWAJHVBNHSKGTF-PRWKNARSSA-N 417.889 4.378 30 50 HIEA CC(C)(C)OC(=O)N1CC[C@@H](/N=C(/O)Cc2cnn(-c3ccccc3)c2)C(C)(C)C1 328589537 ZHQYBXJILBQSIU-LJQANCHMSA-N 412.534 4.407 30 50 HIEA C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 1421930 JKLCUFUXUWAMMM-QGZVFWFLSA-N 408.861 4.278 30 50 HIEA C#C[C@@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 4745233 ZBPWVCRREZFYDO-DEOSSOPVSA-N 424.928 4.178 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 13286628 BXKSOVBLTKPYSC-DVECYGJZSA-N 416.521 4.287 30 50 HIEA C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCC3 950760 UAWOWYODOZLTMY-UHFFFAOYSA-N 412.536 4.212 30 50 HIEA N/C(=N\c1ccccc1)S[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 4530574 XYIKBYPWWYURGB-CQSZACIVSA-N 402.734 4.492 30 50 HIEA CCOc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3ncnn32)ccc1O 4776959 MLBFWSBVVNJZDO-UZUQRXQVSA-N 416.481 4.107 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1[C@@H]1CC=CCC1)c1ccc(Cl)cc1 4913539 NAEGYESWQJRDPV-LJHODMEESA-N 401.890 4.081 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 19782012 LEFVGJXKXLHEQE-NRFANRHFSA-N 421.493 4.269 30 50 HIEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc(F)c1 100191109 RXJZVDFJMZDPGF-YAOQVBECSA-N 422.500 4.145 30 50 HIEA O=[N+]([O-])c1ccc(O)c(/C=N/CCCCCC/N=C/c2cc([N+](=O)[O-])ccc2O)c1 100302048 KBFXULVQYYEXBE-JFMUQQRKSA-N 414.418 4.013 30 50 HIEA CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)cc1 9015856 WUOUCMDJONDUSX-YBFXNURJSA-N 402.321 4.318 30 50 HIEA N#Cc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 622058 CVLOUTPKZUJTGV-QHCPKHFHSA-N 412.445 4.093 30 50 HIEA in-vitro C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 1123512 VZGNSJRHINEFPF-DJUDNFEDSA-N 401.438 4.111 30 50 HIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 2055190 LGXYGOKELYHROK-HXUWFJFHSA-N 401.478 4.009 30 50 HIEA COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)cc2)ccc1OC(C)C 4987500 LKLJAPZEVIUZPQ-PKOBYXMFSA-N 421.493 4.192 30 50 HIEA N#CCCn1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(-c2ccc(Cl)cc2)n1 5050700 QTLYUKICTPNSAV-UYRXBGFRSA-N 402.841 4.462 30 50 HIEA O=S(=O)(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1ccc(Cl)cc1 17091679 FIKSFIKQEOQHSE-YDZHTSKRSA-N 418.877 4.371 30 50 HIEA O=[N+]([O-])c1ccccc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 19771713 DAZRAHOZBHAUML-NCELDCMTSA-N 400.482 4.336 30 50 HIEA C=CCOc1ccc(Cl)c(C(=O)Oc2ccc(NC(=O)c3cccnc3)cc2C)n1 2325748971 LEWWUQLNBGCNCJ-UHFFFAOYSA-N 423.856 4.475 30 50 HIEA CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1OC[C@@H](COc2ccc(Cl)cc2)O1 6668560 JCJSLEPZQOKZPH-OPAMFIHVSA-N 412.869 4.492 30 50 HIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 19884958 VYYMIPZGFDJCFS-IBGZPJMESA-N 416.880 4.009 30 50 HIEA CC(C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 1000363 BPOVXPPWINEUBC-IBGZPJMESA-N 421.522 4.148 30 50 HIEA aggregator O=C1N/C(=N/N=C/c2ccccc2Cl)S[C@@H]1Cc1ccc(Br)cc1 1221162 MUGGNJUNZACNOB-IXJMWADBSA-N 422.735 4.267 30 50 HIEA C[C@H](Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1 2751022 DGNRVGPZXZKQQS-LBPRGKRZSA-N 410.886 4.494 30 50 HIEA CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 4914285 MFVZCQOGOXURSR-OXJNMPFZSA-N 421.493 4.107 30 50 HIEA C=CCN(CC=C)[C@@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 15003205 XGXYTOHDLVHNDM-LJQANCHMSA-N 417.578 4.329 30 50 HIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 217735152 VHVTXPJPVIOESW-WVGJEZMVSA-N 414.413 4.458 30 50 HIEA biogenic CC(C)(C)C(=O)N1CCC[C@H](C(O)=NNc2ncnc3sc4c(c23)CCCC4)C1 328596103 SGDWCFDMFAFPPH-ZDUSSCGKSA-N 415.563 4.138 30 50 HIEA N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCC(=O)Nc1nccs1 730726 QWGVDOBRVYCXLQ-UHFFFAOYSA-N 421.429 4.221 30 50 HIEA COc1cc(OC)c2ncc(C#N)c(NCc3cccnc3OCC(F)(F)F)c2c1 225538038 RBVPSOLHAJATET-UHFFFAOYSA-N 418.375 4.072 30 50 HIEA COc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC 252429381 IYDBMPBYOUDBSS-UHFFFAOYSA-N 413.521 4.425 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 4906674 BQNMQLQKJNOVGJ-VGSWGCGISA-N 409.526 4.321 30 50 HIEA biogenic N#C[C@H]1N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCC[C@]12CCCCO2 225730019 SALCTFOVNQOFPB-VQIMIIECSA-N 406.408 4.183 30 50 HIEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)c(OCC)c2)SC1=S 16247698 GDQFIYGDPOMIDG-ATVHPVEESA-N 415.492 4.285 30 50 HIEA C#CCCC1(CCC(=O)N2CC(C)(C)[C@@H]2C2CCN(Cc3ccccc3)CC2)N=N1 2325894827 ROFFPFUQEJXSLY-QHCPKHFHSA-N 406.574 4.491 30 50 HIEA CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1 2981244 KOBUWYFAEIRWGH-MSIOFZDNSA-N 413.525 4.419 30 50 HIEA O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1 4947846 NDQINONGCBGWDB-FYJGNVAPSA-N 406.354 4.168 30 50 HIEA N#Cc1c2c(c(N3CCN(Cc4ccccc4)CC3)n3c1nc1ccccc13)CCC2 19288050 RSMWYEYUSJQMDU-UHFFFAOYSA-N 407.521 4.170 30 50 HIEA Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 5818304 GNCDVUBONBOQJP-QGZVFWFLSA-N 409.442 4.077 30 50 HIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(F)cc2)cc1 9333874 LGMFGWATOFZWSB-GOSISDBHSA-N 424.453 4.464 30 50 HIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl 19880461 HSIRJLQSTMEJMB-SFHVURJKSA-N 419.308 4.133 30 50 HIEA CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 245227066 YBNSKGUKYSIPSP-SMXKWINXSA-N 400.478 4.014 30 50 HIEA COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccn1C)C3=O 253406581 JBTGZRSYYALCOT-BRLDDBHUSA-N 401.418 4.091 30 50 HIEA biogenic C=CCOc1cccc(C(=O)NC[C@@H]2Cc3cc(-c4ncccc4C)ccc3O2)c1 12218763 UULBDZXEWIJYMQ-QFIPXVFZSA-N 400.478 4.355 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 19938549 YVPAZTQTPFFWQI-SFHVURJKSA-N 418.946 4.322 30 50 HIEA COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 820528 LAVQQTFGGPJGDJ-OAQYLSRUSA-N 413.514 4.259 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)n2)cc1 5593352 KUVUWFUREVHHGK-OAQYLSRUSA-N 400.434 4.182 30 50 HIEA C=CCC1(CC=C)CCCN1Cc1ccc(OC)c(OC[C@@H](O)CN(C)C(C)C)c1 12303421 FNHLQSKWQUPRHP-QFIPXVFZSA-N 416.606 4.262 30 50 HIEA C=CCOc1ccccc1CN1CCOc2ccc([C@H](O)c3cccnc3)cc2C1 14998523 DDUHJMLKYFCTFS-VWLOTQADSA-N 402.494 4.123 30 50 HIEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@]12C#N 169295739 LAPWMKGSGLMNJI-IHPCNDPISA-N 411.600 4.176 30 50 HIEA aggregator CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 4724864 XMKRYZLNENUSHN-FNLSEGDXSA-N 401.919 4.291 30 50 HIEA CC(=O)N1CC[C@H](/N=C(/O)[C@@H]2C[C@]23CCOc2ccccc23)c2ccc(F)cc2C1 328606914 TYIFSUJUPIQHHJ-HFMPRLQTSA-N 408.473 4.316 30 50 HIEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccccc4F)CC3)o2)cc1 1857799059 MEQXMAJNCPTNLK-OALUTQOASA-N 418.472 4.292 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1c(OC)cccc1OC 328599767 UACMOJRPRSYGOD-GCJKJVERSA-N 410.466 4.032 30 50 HIEA Cc1cc(=O)oc2c(/C=N/c3ccc(I)cc3)c(O)ccc12 726801 BOABQVLYEXFVRT-DJKKODMXSA-N 405.191 4.162 30 50 HIEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2Cl)c2cc(Br)ccc21 1066139 MBEBYZBHYIJYKO-IBGZPJMESA-N 420.690 4.096 30 50 HIEA C=CCn1c2ccccc2c2nnc(Sc3ccc(C(C)=O)cc3[N+](=O)[O-])nc21 1428237 WNWZJHJLBQVNFM-UHFFFAOYSA-N 405.439 4.428 30 50 HIEA COC(=O)CCSC1=CC(=O)C(Nc2ccc(Nc3ccccc3)cc2)=CC1=O 106737713 JMLYAHJQYCUSEA-UHFFFAOYSA-N 408.479 4.058 30 50 HIEA O=C1CCC(c2ccccc2)=C1CC(=O)N(CCOc1ccccc1)C[C@@H]1CCCO1 952989128 VGCAQYRWIQNNGA-QFIPXVFZSA-N 419.521 4.280 30 50 HIEA COc1ccc(/C=N/OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 2072126 WHOVPACGZPRVHF-NUGSKGIGSA-N 416.783 4.365 30 50 HIEA CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 4632224 MRVSGEBGDGSBOR-LJQANCHMSA-N 414.889 4.128 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1 11702885 COHMHNVOHYJYLA-UHFFFAOYSA-N 411.973 4.280 30 50 HIEA C=C(Cl)CSc1nnc(CCNC(=O)c2cccs2)n1-c1ccc(F)cc1 12152370 DJUDPDCSGYVNJY-UHFFFAOYSA-N 422.938 4.285 30 50 HIEA COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)ccc1O 25762962 ZRIAGNFQYWMBJI-JOCHJYFZSA-N 422.456 4.147 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1F 6309436 ISLPZGOYNCQAFU-OAQYLSRUSA-N 402.425 4.308 30 50 HIEA O=C(CC1=C(c2ccccc2)CCC1=O)NC[C@@H](c1ccccc1F)N1CCCC1 827801692 ZXJIZYBPVLHFHQ-QHCPKHFHSA-N 406.501 4.286 30 50 HIEA Oc1ccc(Br)cc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 4527970 IVPIUFMCWAHSQR-ODCIPOBUSA-N 403.305 4.484 30 50 HIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC)CC1 14741685 DUHYZZRMDHYMTH-OAQYLSRUSA-N 422.573 4.003 30 50 HIEA Cc1[nH]c(=O)c(C(=O)/C=C/c2ccc(I)cc2)c2c1CCCC2 15778269 RWJYBVMMEKRAMB-DHZHZOJOSA-N 419.262 4.063 30 50 HIEA COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19770851 PJLLOZUQTPZMMY-DEOSSOPVSA-N 417.505 4.449 30 50 HIEA COc1cccc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)c1 328605917 PTXMPEPCGPIFGO-XZOQPEGZSA-N 405.498 4.217 30 50 HIEA C#CCCC1(CCC(=O)Nc2cc3c(cc2NC(=O)c2cccs2)OCCO3)N=N1 1875382396 ZMJZATZWQVOBKL-UHFFFAOYSA-N 424.482 4.066 30 50 HIEA C#C[C@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)[C@H]1CCOC1 2325743974 PZGYTGFDSHELIH-KKSFZXQISA-N 408.448 4.200 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 19772342 MCZUECQATIWKAX-XOBRGWDASA-N 401.528 4.074 30 50 HIEA biogenic N#Cc1cc2c(nc1SCC(=O)Nc1nnc(-c3ccccc3)s1)CCCC2 1216945 OICWNNKDRFDODX-UHFFFAOYSA-N 407.524 4.081 30 50 HIEA C=CCSc1nnc(N2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)s1 4686092 DWCPMZSKQRHERC-AWEZNQCLSA-N 415.515 4.483 30 50 HIEA CCOc1cc(/C=N/O)cc(I)c1OCc1cccc(F)c1 16688595 BTIZKHLZZMLTEY-DJKKODMXSA-N 415.202 4.216 30 50 HIEA COc1ccc(C(C)(C)C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2C(C)C)cc1OC 328607904 XHSAPZGYZYUKLO-UWJYYQICSA-N 415.534 4.493 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 2057145 RVVZCQCPKGTXRR-LJQANCHMSA-N 403.906 4.134 30 50 HIEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 4956989 VETCKUBUTRBATI-ODLZEIOTSA-N 405.454 4.420 30 50 HIEA COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1OC 217957648 CACUKQBAGQXDJK-NRFANRHFSA-N 423.538 4.223 30 50 HIEA biogenic O=c1c2ccccc2nc(/C=C\c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccccc1F 252679252 JYIOYUIOTDDZHW-JNESKFGDSA-N 414.396 4.496 30 50 HIEA Cc1nc(SCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c(C#N)c(C)c1Cl 8857072 HPUNHTPUTADZRO-UHFFFAOYSA-N 418.822 4.209 30 50 HIEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 19731689 YABZYBXDMKEBAG-NRFANRHFSA-N 410.470 4.439 30 50 HIEA COc1cccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1O 100006875 PDBBQNRBKGCFKI-IBGZPJMESA-N 414.498 4.260 30 50 HIEA CO[C@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)O1 257355664 BXKJZXSXHCGWHE-DOUINLEHSA-N 402.531 4.193 30 50 HIEA CC(C)(C)OC(=O)N1CC[C@H](/N=C(/O)Cc2cnn(-c3ccccc3)c2)C(C)(C)C1 328589536 ZHQYBXJILBQSIU-IBGZPJMESA-N 412.534 4.407 30 50 HIEA C=CCN(Cc1ccsc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 952961013 ZLPGHYFDOJZJJS-UHFFFAOYSA-N 402.947 4.469 30 50 HIEA CN(CCc1noc(-c2ccc(F)cc2)n1)c1oc(-c2ccc(F)cc2)nc1C#N 1857799610 NYKMGXJNPRVTQU-UHFFFAOYSA-N 407.380 4.220 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1)c1ccccc1 9014997 ARMYTVPRTHJAQN-HXUWFJFHSA-N 400.390 4.378 30 50 HIEA CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)c1 4916296 SLWIVAJXMQQSJM-OXJNMPFZSA-N 421.493 4.107 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC 9353719 BYYDVPYABWSHKW-QFIPXVFZSA-N 415.445 4.487 30 50 HIEA C/C(=N\Nc1ccc(S(=O)(=O)O)cc1)c1ccc(NC(=O)c2ccc(C)cc2)cc1 16513472 MYRVFKDGCCQMJY-LFVJCYFKSA-N 423.494 4.330 30 50 HIEA CC(=O)c1cc(C(=O)[C@H](C#N)c2nc(O)c3c4c(sc3n2)CCCC4)ccc1C 434619391 RUPMFWOMCWVFEX-INIZCTEOSA-N 405.479 4.277 30 50 HIEA C[n+]1cccc([C@H]2CCCC[N@@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1 245309808 GKZNKWCBZHJMBQ-MVSFAKPFSA-N 424.588 4.493 30 50 HIEA O=C(Nc1cccc(C#Cc2ccccn2)c1)[C@@H]1CCCn2cc(C(F)(F)F)nc21 1353278311 ZCNQHEOQLKEKRK-GOSISDBHSA-N 410.399 4.213 30 50 HIEA CC(C)[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O 947417 CNJOSRYWLDLZFC-BFUOFWGJSA-N 421.522 4.004 30 50 HIEA N#Cc1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc2c1CCCCC2 2872525 SCJCCJFVOLKLPH-UHFFFAOYSA-N 409.423 4.156 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)CCCN2C 100144322 NOEJIIUDBRZBRY-QFIPXVFZSA-N 408.542 4.236 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 5595985 GAFLVESTUGJJRT-NRFANRHFSA-N 414.417 4.373 30 50 HIEA CC(C)(O)C#Cc1ccc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)s1 55042569 GLHGPYNRPFZUMK-MRXNPFEDSA-N 411.596 4.239 30 50 HIEA CCc1c(C)sc(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)c1C#N 1126322 WOQJITVNEOGPRZ-INIZCTEOSA-N 418.316 4.385 30 50 HIEA C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(Cl)cc1 4828728 PCTSQPXDDRSPAV-IBGZPJMESA-N 413.930 4.336 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 5595984 KJNJKKHVFWZCAZ-OAQYLSRUSA-N 414.417 4.373 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 19314739 ZHIJKDDTEPLFKW-QGZVFWFLSA-N 404.304 4.226 30 50 HIEA Cc1sc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)c(C#N)c1C 8748532 VFTNKCHNVQRLOG-UHFFFAOYSA-N 409.540 4.378 30 50 HIEA Cc1onc(C(=O)Nc2sc(C)c(C)c2C#N)c1COc1ccc([N+](=O)[O-])cc1 13641405 ISLVTZRHSZUCRP-UHFFFAOYSA-N 412.427 4.273 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1 19810896 SJTIEWCWKFTFRQ-VFNWGFHPSA-N 409.507 4.291 30 50 HIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1OC 217816266 VQHXFFMXCLJDCM-CQSZACIVSA-N 410.422 4.022 30 50 HIEA biogenic O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 759580 ULNQJXVVOFQKRC-UHFFFAOYSA-N 422.956 4.349 30 50 HIEA C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229532561 FMDNGMXJVQZKKB-ORAYPTAESA-N 404.297 4.266 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 2775769 SQFIAUYNJPBTQW-QHCPKHFHSA-N 421.468 4.416 30 50 HIEA C[C@@H]1CCc2nc([C@H](C#N)C(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)sc2C1 2325737881 FHKAGBHDLONTLZ-WRGXQLIMSA-N 423.519 4.082 30 50 HIEA CC1=C(C(=O)OCC(C)C)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1107204 XNGRGCUOPOEGPV-LJQANCHMSA-N 418.877 4.415 30 50 HIEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCCC3)n2)cc1 6405905 RDMBWINJSLOZOZ-UHFFFAOYSA-N 421.444 4.362 30 50 HIEA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCn2nc(C#N)cc2C1 952986983 HTTBYPZPHMWPFD-UHFFFAOYSA-N 412.449 4.044 30 50 HIEA C#Cc1ccc(CNC(=O)c2ccc(OCc3ccc(Br)cc3)nc2)cc1 1875330225 SZNYJMXGWIIOBV-UHFFFAOYSA-N 421.294 4.334 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 4952183 DJZQVGGBQWXXSS-FQEVSTJZSA-N 411.429 4.049 30 50 HIEA CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 6819465 ZOXKBZXTHZDKGZ-FUHWJXTLSA-N 421.493 4.107 30 50 HIEA CN(Cc1ccc(C#CC(C)(C)O)cc1)CC1CCN(CCc2cccc(F)c2)CC1 12073149 MHVWFJXSYHQJNI-UHFFFAOYSA-N 422.588 4.335 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1ccc(OC)cc1 225512294 LHWPBYYMQDCYJN-GMAHTHKFSA-N 410.466 4.032 30 50 HIEA O=C(COC(=O)[C@H](/N=C(/O)c1ccccc1)c1ccccc1)Nc1ccc(F)cc1 328592499 ZLQKRVMPAXQXDK-OAQYLSRUSA-N 406.413 4.054 30 50 HIEA C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(Cl)c1 5027727 BNGIALNWOCPIQU-LJQANCHMSA-N 413.930 4.336 30 50 HIEA C=CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3F)c3ccccc32)SC1=S 12343636 RTSBCDQUWLJBPR-ZCXUNETKSA-N 410.495 4.130 30 50 HIEA COc1ccc(OC)c(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 239174392 PYDDFBVISASNAB-UHFFFAOYSA-N 409.298 4.440 30 50 HIEA Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1Br 2792256 YATRASIIMRJOIE-UHFFFAOYSA-N 407.337 4.103 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 3002050 DTBQKZWQPGQIJU-HEWZJLJBSA-N 409.427 4.162 30 50 HIEA Cc1cc2c(cc1C)[n+](CC(=O)c1cccc([N+](=O)[O-])c1)cn2Cc1ccccc1 4542291 MIJBANSSPYIHPB-UHFFFAOYSA-N 400.458 4.385 30 50 HIEA COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 1022928 IUUQICVZNYYMIA-HSZRJFAPSA-N 403.478 4.407 30 50 HIEA COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 4678750 MWPPXBKAJZZHBT-FQEVSTJZSA-N 413.473 4.411 30 50 HIEA C=CCC1(CC=C)CCCN1Cc1ccc(OC[C@@H](O)CN2CCCC2)c(OC)c1 11769680 DTVSMZPASBZQPR-QFIPXVFZSA-N 414.590 4.018 30 50 HIEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)n1nc(C(F)(F)F)nc1N2 13124500 BJKOCRSVLPCKDM-YVEFUNNKSA-N 400.360 4.306 30 50 HIEA C=CCC1(OCc2ccccc2)CCN(C2CCN(C(=O)c3cccnc3)CC2)CC1 1506428359 POBJWDGOMMYOSC-UHFFFAOYSA-N 419.569 4.314 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 757937 ZMPGILGSMDMTDK-JTSKRJEESA-N 418.449 4.129 30 50 HIEA COC(=O)c1ccc(COC(=O)c2ccc(Oc3cccc(C#N)c3C#N)cc2)cc1 1128494 QIBFQSGPXLBGMJ-UHFFFAOYSA-N 412.401 4.366 30 50 HIEA [N-]=[N+]=Nc1ccc(/C=C/c2ccc(N=[N+]=[N-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 31302701 XHPWRTXYJFNZAW-OWOJBTEDSA-N 422.404 4.234 30 50 HIEA COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1OC 217957729 CACUKQBAGQXDJK-OAQYLSRUSA-N 423.538 4.223 30 50 HIEA biogenic CC1=C(C(=O)OC(C)C)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 1062915 REFXNPCYFLRUJG-CVDCTZTESA-N 402.494 4.395 30 50 HIEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 4956991 VETCKUBUTRBATI-XGWCBKCASA-N 405.454 4.420 30 50 HIEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1)[C@H]1C=C[C@H]2C1 100795039 JVWKREKJSWDXBW-AJPRLUCXSA-N 406.869 4.060 30 50 HIEA Cn1cc([C@H]2[C@H](C/N=C(/O)C(C)(C)c3cccc(F)c3)CC(=O)N2C(C)(C)C)cn1 328605625 OFVZJXBNEADIHI-MGPUTAFESA-N 414.525 4.182 30 50 HIEA N#Cc1cc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)ccc1F 2325820353 QCOJKONVVYFFAC-UHFFFAOYSA-N 413.301 4.448 30 50 HIEA N#Cc1ccc(F)cc1S(=O)(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820477 YZAOHOYCMPLVFQ-UHFFFAOYSA-N 413.301 4.448 30 50 HIEA COc1cc(OC)cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 820487 SCXBFDHXVOBHRR-NRFANRHFSA-N 413.514 4.259 30 50 HIEA CC(C)[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O 947418 CNJOSRYWLDLZFC-DJJJIMSYSA-N 421.522 4.004 30 50 HIEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4145253 AHAPDGBSVPBDSR-GOSISDBHSA-N 400.519 4.344 30 50 HIEA COc1cccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1 18129089 RRQBLEWUDXDVIC-QFIPXVFZSA-N 403.482 4.005 30 50 HIEA N#Cc1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@@H](c1ccccc1)C2 35897874 JWNVSQZZZYZRNF-NXHRZFHOSA-N 406.507 4.498 30 50 HIEA O=C1C=C(Nc2ccccc2NC2=CC(=O)C(=O)c3ccccc32)c2ccccc2C1=O 100721297 NXFCVKGQVGPTFB-UHFFFAOYSA-N 420.424 4.123 30 50 HIEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 752196 OTQQYRMAPJSXMG-JOCHJYFZSA-N 402.494 4.429 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]1CC2 4957028 BJIZUXWOJCFDQX-YIGWSHRMSA-N 405.454 4.420 30 50 HIEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2c(OC)ccc3ccccc23)cc1 6876031 DRTWTBSDFXLNPL-OEAKJJBVSA-N 419.510 4.372 30 50 HIEA Cc1cnc(C/N=C(/O)Cc2sc(N3CCOCC3)nc2-c2ccccc2)s1 328590144 SZIGGHBMUKSQQZ-UHFFFAOYSA-N 414.556 4.111 30 50 HIEA Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3cccc(C(F)(F)F)c3)o2)cc1 1875364350 OOKUBUGELJFYIU-KRWDZBQOSA-N 414.387 4.378 30 50 HIEA COc1cc(C#N)cc(I)c1OC(=O)c1ccccc1Cl 16195109 TTXVCVJMYROSFK-UHFFFAOYSA-N 413.598 4.044 30 50 HIEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 2775354 OLTFBTUPPIWMLY-OAQYLSRUSA-N 415.505 4.398 30 50 HIEA Cc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@@H](c4ccc(C)cc4)CC3=O)NC2=O)cc1 334160423 DNHSXOUWERSFRA-MOPGFXCFSA-N 402.494 4.169 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C2\[C@H](C)CC[C@]3(O)[C@H](C)CC[C@H](C(C)C)[C@H]23)cc1 253407262 VUGGHMZYUWKQCY-GXBYXTOXSA-N 406.592 4.109 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(N(C)C)cc1 19811163 CHEBPMJXKFXPAR-ZHRRBRCNSA-N 422.550 4.349 30 50 HIEA CCCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 22022807 NOZCLEYRJPFYGD-KLCVKJMQSA-N 407.426 4.265 30 50 HIEA CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 19927960 SKLHFNPARQOLBP-QFIPXVFZSA-N 424.516 4.479 30 50 HIEA C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1CNCCO 252441192 JREAFELZSSHHGP-NZRJUOQRSA-N 403.563 4.246 30 50 HIEA Cc1ccc(S(=O)(=O)NN=C[C@]23[C@@H]4c5ccccc5[C@@H]2c2ccccc2[C@@H]43)cc1 257355760 COUAMXYFPQBXNB-NBOXORJASA-N 400.503 4.286 30 50 HIEA COC(OC)[C@H](C)/N=C(/O)[C@H](CCSC)/N=C(/O)c1ccc(Cl)cc1Cl 328591798 LTEURUKAUGVCGJ-HZMBPMFUSA-N 423.362 4.384 30 50 HIEA O/C(=N/CCc1cc(F)cc2c1OCOC2)[C@H]1C[C@@]12CCOc1ccc(F)cc12 328602153 ANBZLWGYQNTKHL-XMSQKQJNSA-N 401.409 4.071 30 50 HIEA C#CCCC1(CCC(=O)N[C@H]2CCCCC23CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325894681 HOGFUQOKIKMODV-SFHVURJKSA-N 416.566 4.418 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccsc2)C2=C(CCCC2=O)N1 2776174 HCSOTTWQJMKTSE-NRFANRHFSA-N 409.507 4.338 30 50 HIEA O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccccc1C#Cc1ccccc1 2898605 IJRKEUFQFJQZQE-UHFFFAOYSA-N 401.378 4.084 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 5045058 MWWHDGSJOMDXQU-JOCHJYFZSA-N 405.473 4.463 30 50 HIEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 19731268 SDMMNAOPODVPPE-XMMPIXPASA-N 416.521 4.464 30 50 HIEA O=C(Nc1ccn(CC(F)(F)F)n1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F 1357180968 MEZULBXKRORRQS-UHFFFAOYSA-N 421.276 4.041 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1cc2ccccc2o1 1130306 YZWFCKZXQZSFML-HXUWFJFHSA-N 400.390 4.199 30 50 HIEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(C(F)(F)F)cc2)cc1 6876061 WPJICFWQPABIPM-SSDVNMTOSA-N 407.421 4.229 30 50 HIEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976773 USIVXWQOHXGDAD-UXHICEINSA-N 406.436 4.422 30 50 HIEA Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(C)c(C)c2)Nc2nc(C)cc(C)n2)cc1 18143501 WUBGPYSQGAUPQS-UHFFFAOYSA-N 423.542 4.288 30 50 HIEA C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229532574 FMDNGMXJVQZKKB-BFUOFWGJSA-N 404.297 4.266 30 50 HIEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C[C@@H](O)c2ccccc2)C1 328603381 FZUBTUAAHAMJTP-NFBKMPQASA-N 418.541 4.110 30 50 HIEA Cc1c([C@H]2OCC[C@@H]2C(O)=Nc2ncc(Cc3ccc(F)cc3F)s2)cnn1C 328604877 LRNLAMYAXTWCTP-YJBOKZPZSA-N 418.469 4.420 30 50 HIEA Cc1ccc(S(=O)(=O)OC2=C(OS(=O)(=O)c3ccc(C)cc3)CCCC2)cc1 2173782 CGSHFROAYOQKFV-UHFFFAOYSA-N 422.524 4.200 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2)c1 4916221 VOZGZHMISJGVJP-KBXCAEBGSA-N 411.885 4.362 30 50 HIEA COc1ccccc1N1CCN(/N=C\c2cccc(OCc3ccccc3)c2)CC1 5052910 GYUUIHLDVIQPSI-XHPQRKPJSA-N 401.510 4.430 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1 13594486 SXMJDSFQLMRDNK-VWLOTQADSA-N 411.973 4.280 30 50 HIEA FC(F)(F)C(F)(F)C(F)(F)O[C@](F)(I)C(F)(F)F 79741481 WXGLHUFWWLOFCN-RXMQYKEDSA-N 411.936 4.414 30 50 HIEA in-vitro C[C@H](Cc1ccc(F)cc1)/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 328602728 CNEPRJIQOIWDCP-LDBYXDLTSA-N 414.525 4.083 30 50 HIEA Cc1ccc(NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 1156660 CQPLEKQTVOXTPK-UHFFFAOYSA-N 404.491 4.293 30 50 HIEA CCc1ccc(OCc2cc(/C=N\NS(=O)(=O)c3ccccc3)ccc2OC)cc1 30860479 NCGYWSQJIOTLTQ-JLPGSUDCSA-N 424.522 4.149 30 50 HIEA C=C(CN1CC[C@@H](c2ccc(F)cc2)C1)C(=O)N[C@H](c1ccccc1)c1cccnc1 2325826217 UMIAGYXZEBSNQJ-ILBGXUMGSA-N 415.512 4.472 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19761284 WYOQRQRCJHJLDE-CVDCTZTESA-N 402.494 4.395 30 50 HIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc1OC 1300271 BWIWENKRFKSNQW-VXLYETTFSA-N 419.304 4.270 30 50 HIEA C[C@@H]1OP(=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O[C@H]1C 230052175 NUIIPODSFKKMFW-ATZCPNFKSA-N 423.638 4.105 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(F)c1 666675 VXLMVFZGDZNLJP-GAJHUEQPSA-N 421.468 4.369 30 50 HIEA O=C1c2ccc3c4c(ccc(c24)C(=O)N1/N=C/c1ccc(O)c(Br)c1)CC3 714674 ROWUYDMDKKGCDR-AUEPDCJTSA-N 421.250 4.037 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 4906666 BQNMQLQKJNOVGJ-JTSKRJEESA-N 409.526 4.321 30 50 HIEA biogenic CC/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)N1CC 12636081 QVNZXWJKDRXYLL-DMJQWXIHSA-N 407.845 4.027 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 19770270 JIAZCSREDLLJMN-YCRPNKLZSA-N 413.489 4.152 30 50 HIEA CCn1c(-c2cccc(C#N)c2)nnc1N(Cc1cccc(OC)c1)C[C@H]1CCCO1 460221136 JEXDQIUDQRNNSX-JOCHJYFZSA-N 417.513 4.031 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2)cc1 4310786 CPQGOYQMEKACEG-NRFANRHFSA-N 407.466 4.218 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 6786210 STQBMBIEDYWLLZ-QGZVFWFLSA-N 406.265 4.218 30 50 HIEA CC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2c(Br)cccc21 1083104407 YPJAAJFEEXCYGI-UHFFFAOYSA-N 422.128 4.486 30 50 HIEA C=CCSC1=N/C(=C\c2cc(Br)cc(OC)c2OC)C(=O)S1 3002140 KQILCKNYJDEYKO-XFFZJAGNSA-N 400.319 4.356 30 50 HIEA COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(C)cc2C)CC1 25329674 MTVLUKMEJBUQCQ-OEAKJJBVSA-N 416.363 4.226 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CCC3 2813471 YNOYXGBHRIRSOU-UHFFFAOYSA-N 400.500 4.247 30 50 HIEA COc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1OC 19771354 XHYFNFAUVKKOIK-NHFJDJAPSA-N 415.537 4.445 30 50 HIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)c(OC)c1 253408260 KOIZCYYLJZPSHB-BCUAHEQISA-N 418.401 4.354 30 50 HIEA biogenic N#CCCN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 2024112 HFLAOLJVHRIPLK-UHFFFAOYSA-N 413.499 4.499 30 50 HIEA C=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21 6614173 YMHPNLUYVDEYCI-DEOSSOPVSA-N 400.386 4.442 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C/C23c4ccccc4[C@H]4C2[C@@H]4c2ccccc23)cc1 102318497 JKCRTKWRONFTTP-FMYJEMJHSA-N 400.503 4.070 30 50 HIEA C=CCn1c(=O)c(CN2CCN(c3ccccc3Cl)CC2)cc2cc(C)ccc21 20271817 QOQXTDOYSLUMPR-UHFFFAOYSA-N 407.945 4.472 30 50 HIEA Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C 170623565 HAMMMIBUEHMRNE-JOCHJYFZSA-N 401.514 4.293 30 50 HIEA Oc1c(Br)cc(Br)cc1/C=N/Nc1nc2ccccc2[nH]1 4531855 GZJNJERKZOBKPS-REZTVBANSA-N 410.069 4.240 30 50 HIEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 1150020 QSTARTAKBZJKEE-LJQANCHMSA-N 420.690 4.096 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)CCC2 6720725 OQOQCIZLLODRGB-JOCHJYFZSA-N 406.457 4.441 30 50 HIEA C[C@H]1CCc2c(sc(NC(=O)c3cnn4c(-c5ccco5)ccnc34)c2C#N)C1 13644336 CJTIUBFNXQHSCU-LBPRGKRZSA-N 403.467 4.300 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 6813763 SUGZYQCNKLXHLV-HXUWFJFHSA-N 411.429 4.049 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)cc1 19804571 NCGNAYMICBDXBF-QGZVFWFLSA-N 410.267 4.191 30 50 HIEA CC(C)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 25761230 WOAADSLKCLHUDN-GDAWTGGTSA-N 407.426 4.263 30 50 HIEA O=c1c(/C=N\C[C@H]2CCCO2)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1 105715299 WSIPWESFQQVGQE-GMPVXANTSA-N 404.495 4.040 30 50 HIEA Cc1cn(Cc2cccc(/C(O)=N/Cc3ccco3)c2)cc(Br)c1=O 328593123 CMXHUEFCQZHCCT-UHFFFAOYSA-N 401.260 4.065 30 50 HIEA C[C@H](CC(=O)c1cccc(Br)c1)C(=O)[C@H](C#N)C(O)=Nc1ccccn1 328596692 QIVAVXBYPDPGSX-DOMZBBRYSA-N 414.259 4.050 30 50 HIEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)c3ccccc3oc2=O)cc1OC 218082095 VDAPFKKGJHQCGA-QGZVFWFLSA-N 424.449 4.157 30 50 HIEA biogenic COc1ccc(Br)cc1C=NN1CCN(c2ccc(Cl)cc2)CC1 244866649 VZXXPDWJPVRQDR-UHFFFAOYSA-N 408.727 4.267 30 50 HIEA C=C1C[C@@H]2[C@H]3C=C(OC)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O 254379757 WNAXMHYJJJYQJJ-MPGIMRJDSA-N 412.526 4.325 30 50 HIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(C)o2)C1=O 4688345 LBACOBUYRZMVBD-GDNBJRDFSA-N 400.412 4.040 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(SC)cc2)c1 4914219 NSNCAJATQHFLEJ-KXBFYZLASA-N 423.534 4.430 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 5607694 NCRZJAZEOVYPSY-QHCPKHFHSA-N 419.500 4.498 30 50 HIEA C=CC[C@@]1(C#N)C(=S)NC(c2ccccc2)=C(C(=O)OCC)[C@H]1c1cccnc1 100100853 JARYIWRELCNLKV-XXBNENTESA-N 403.507 4.156 30 50 HIEA COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 977280 QYMOFWYTYXCFRX-UHFFFAOYSA-N 402.362 4.253 30 50 HIEA C=CCC(=O)NCc1nc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)oc1C 11971569 DUCNAHHXRYGONL-UHFFFAOYSA-N 419.481 4.168 30 50 HIEA C=CCN(CC=C)[C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 15003208 XGXYTOHDLVHNDM-IBGZPJMESA-N 417.578 4.329 30 50 HIEA C=CCN1C(=O)[C@H](Cc2ccccc2Cl)S/C1=N/c1ccc(C(=O)O)cc1 61963749 JAMBIMPRQMBAGU-XGIGFIBQSA-N 400.887 4.398 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 688398 GNDSFUSIDQIWMB-JOCHJYFZSA-N 417.509 4.333 30 50 HIEA CC1(C)CC(=O)C(=CNc2ccccc2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1 805857 CPUGTVXNXGQTCU-UHFFFAOYSA-N 408.498 4.195 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2F)S1)c1ccc(F)cc1 5101332 DPCFCFGXKXNPBQ-JKHIYUEESA-N 402.426 4.146 30 50 HIEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)S1 16267423 DCISKDGMWTVTFN-SOFYXZRVSA-N 417.830 4.177 30 50 HIEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccccc4F)CC3)o2)cc1 1857799061 MEQXMAJNCPTNLK-RTBURBONSA-N 418.472 4.292 30 50 HIEA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 101055992 XNCRWJAOXAQXMC-QFIPXVFZSA-N 402.450 4.022 30 50 HIEA COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccccc1F 936865 TXKLTEINNGUNKV-QFIPXVFZSA-N 420.444 4.027 30 50 HIEA N#Cc1cc2c(nc1SCCS(=O)(=O)Cc1ccc(Cl)cc1)CCCC2 4978217 PIPXFFBVYZHJGR-UHFFFAOYSA-N 406.960 4.193 30 50 HIEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1OC 6819531 LWWDEZFVXQNFRJ-BBRMVZONSA-N 411.885 4.362 30 50 HIEA N#Cc1cnn2c1N(C(=O)CCc1ccc(F)cc1)[C@H](C1CC1)C[C@H]2C(F)(F)F 20607955 DMUQJKGFZQOSHR-IRXDYDNUSA-N 406.383 4.145 30 50 HIEA CCc1nc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)cs1 328603132 DXSXVZDGCFIKBM-PXNSSMCTSA-N 414.506 4.307 30 50 HIEA OC(C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1)=Nc1cccc(F)c1 328605781 PCDVCHCTGYKHQF-PZJWPPBQSA-N 408.433 4.334 30 50 HIEA COc1ccc(Cl)cc1C(=O)O/N=C(\c1ccncc1)c1ccc([N+](=O)[O-])cc1 1211740 SRHFWRYOXPOALD-NMWGTECJSA-N 411.801 4.261 30 50 HIEA Cc1c(N/C=C/C(=O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 2897329 OJNBDNRTDGAPLO-OUKQBFOZSA-N 412.287 4.055 30 50 HIEA CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1 2981245 KOBUWYFAEIRWGH-OTZYPNAKSA-N 413.525 4.419 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CC[C@]2(C)OC(C)=O)C1 257358559 VDMRSWDDYYBJOQ-MNAJKQBRSA-N 402.531 4.382 30 50 HIEA Cc1cc(OC[C@H](O)CN2CCc3c(sc(N)c3C#N)C2)c(C(C)C)cc1Cl 1875255114 YRKRKLMMERLOEN-CQSZACIVSA-N 419.978 4.085 30 50 HIEA O=C(O)c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1 1197436 XDVBQFQMUZASQM-BHGWPJFGSA-N 419.462 4.177 30 50 HIEA CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccccc3)N=C2O)c1 5101666 AKGACVWSPWNODB-VQXFCIMOSA-N 408.483 4.070 30 50 HIEA C#C[C@@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)[C@H]1CCOC1 2325743971 PZGYTGFDSHELIH-HRAATJIYSA-N 408.448 4.200 30 50 HIEA Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCC4)ccc12 935665 WDVOQRWIHOOXDB-CYBMUJFWSA-N 408.479 4.319 30 50 HIEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 1219739 ILOJOZRNGPJRRN-MRXNPFEDSA-N 406.316 4.103 30 50 HIEA CC(C)(C#N)CCCOc1c(Br)cc(CCO)cc1Br 170616292 KHNFDPRMYFLQTO-UHFFFAOYSA-N 405.130 4.455 30 50 HIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 217735061 VHVTXPJPVIOESW-POJBONIESA-N 414.413 4.458 30 50 HIEA biogenic C#C[C@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)[C@@H]1CCOC1 2325743972 PZGYTGFDSHELIH-IERDGZPVSA-N 408.448 4.200 30 50 HIEA O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 8922941 WSAXDFDXEWEERN-FQEVSTJZSA-N 417.392 4.307 30 50 HIEA Cc1c([C@@H](C)NCc2ccc(C#CC(C)(C)O)cc2)cnn1-c1ccc(F)cc1F 12304385 ZDSCLRAASUFABP-MRXNPFEDSA-N 409.480 4.432 30 50 HIEA CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cccnc2)s1 20607195 BBYXTEFEKQIEBN-CQSZACIVSA-N 405.405 4.011 30 50 HIEA C=CCn1c(=O)c(C(=O)NCCCCCCCC)c(O)c2cc(OC)c(OC)cc21 200184169 DRFQLBRWBYKBQW-UHFFFAOYSA-N 416.518 4.001 30 50 HIEA CCCCOc1ccc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 137416925 YYPIXZMSBXDHKL-IYRWYFENSA-N 404.470 4.374 30 50 HIEA O=C(O)COc1ccccc1/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S 1302578 OBSFERPPJRRDHN-DNTJNYDQSA-N 423.281 4.260 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 13122837 ZTFHFGLHUAYVJD-HXUWFJFHSA-N 400.390 4.378 30 50 HIEA O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1 17729226 YFJVWMHUPRGIQU-MDZDMXLPSA-N 419.915 4.406 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1 19810889 SJTIEWCWKFTFRQ-BTYIYWSLSA-N 409.507 4.291 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccncc1 2427845 PJDVLXMSMCHRNX-UHFFFAOYSA-N 401.495 4.410 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cc1 13594484 SXMJDSFQLMRDNK-RUZDIDTESA-N 411.973 4.280 30 50 HIEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1c1nc(-c2cccnc2)nc2ccccc12 225609938 ZMNDVRQLLJCYSE-LJQANCHMSA-N 420.520 4.274 30 50 HIEA CCC1(CN2C(=O)[C@H](CC(=O)NC3CC3)S/C2=N\c2cccc(F)c2F)CCC1 1875265024 YEXGBIKUWUXYHF-MEZKORTJSA-N 421.513 4.145 30 50 HIEA Cc1ccc(CN2CCC(CNC3CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1 2325725270 DRDCAANHHIFPCS-UHFFFAOYSA-N 416.613 4.333 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccncc1 1454224 IKTZPCXYSHOYND-UHFFFAOYSA-N 419.432 4.276 30 50 HIEA COc1ccc(OC)c(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1 1478451 MXTCIMWGNBEIDJ-VXLYETTFSA-N 419.304 4.270 30 50 HIEA CCOc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1C 6631357 KOCVKGYKBLJEPK-LYBHJNIJSA-N 405.483 4.399 30 50 HIEA in-vitro CCCc1cc(N2CCN(c3cc(C)ccn3)CC2)n2c(nc3ccccc32)c1C#N 6869183 WLHHUMZDZHDSPG-UHFFFAOYSA-N 410.525 4.342 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1cc(OC)cc(OC)c1 170618960 ITUJWNKISUIQGX-NZQKXSOJSA-N 410.466 4.032 30 50 HIEA Cn1ncc(/N=C/c2ccc3c(c2)c2ccccc2n3C)c1C(=O)NCc1ccco1 2797893 RESQYCPPYGBCHH-DHRITJCHSA-N 411.465 4.339 30 50 HIEA CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1cccc(Br)c1 4821087 SZSQMISHVOPXQH-UHFFFAOYSA-N 411.683 4.124 30 50 HIEA O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 33837428 RDAYFEKNRSFKBL-OEAKJJBVSA-N 412.409 4.265 30 50 HIEA CCCCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 239434076 YYPIXZMSBXDHKL-TWRVUUBYSA-N 404.470 4.374 30 50 HIEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1 5631479 ZGQDLXXLYAXCJY-UHFFFAOYSA-N 407.514 4.249 30 50 HIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(F)cc2)cc1 9333872 LGMFGWATOFZWSB-SFHVURJKSA-N 424.453 4.464 30 50 HIEA O=C1/C(=N/c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2N1Cc1ccccc1Cl 12375494 HIKBAQGIUPOXFU-HIXSDJFHSA-N 402.841 4.177 30 50 HIEA COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc([N+](=O)[O-])c1O 16267603 YACIAZJKZUZVJP-CHHVJCJISA-N 419.846 4.162 30 50 HIEA N#Cc1cnn2c1N(C(=O)CCc1ccc(F)cc1)[C@H](C1CC1)C[C@@H]2C(F)(F)F 20607958 DMUQJKGFZQOSHR-DLBZAZTESA-N 406.383 4.145 30 50 HIEA O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 100034196 NICYPDXBQUERJQ-UHFFFAOYSA-N 408.085 4.181 30 50 HIEA C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1 998402 DBZSPKKGTOUWBW-UHFFFAOYSA-N 414.918 4.427 30 50 HIEA COc1ccc(Nc2nc(C(=O)N[C@@H](C)c3ccc(OCC#N)cc3)cs2)cc1 2325738864 WROPMHQLZXSZES-AWEZNQCLSA-N 408.483 4.289 30 50 HIEA C#CCCC1(CCC(=O)N[C@H]2CCCC[C@]23CCN(C(=O)OC(C)(C)C)C3)N=N1 2325894890 WNIKRLHJXLHCDZ-LAUBAEHRSA-N 402.539 4.028 30 50 HIEA N#Cc1c(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)sc2c1CCC2 814979 ORCWNBICSFJPCZ-HNNXBMFYSA-N 416.300 4.003 30 50 HIEA COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)ccc1OC(C)C 4987495 LKLJAPZEVIUZPQ-MJGOQNOKSA-N 421.493 4.192 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 5094951 LCWGFOKKGFAUMH-HSZRJFAPSA-N 403.478 4.146 30 50 HIEA CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 16247937 XXIAUQLGBJCRQD-LTUQMTLXSA-N 405.882 4.459 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)CCCN2C 19911072 NOEJIIUDBRZBRY-JOCHJYFZSA-N 408.542 4.236 30 50 HIEA O=C1C[C@H](c2ccc(F)c(F)c2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218532606 VMYBNVDLJXMKKB-XXZGICNZSA-N 405.356 4.417 30 50 HIEA C[C@@H](/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F 328603180 FIPPONQZWKICSY-QEEYODRMSA-N 400.498 4.008 30 50 HIEA C=CCc1ccc(OCCOc2ccc(I)cc2)c(OC)c1 4702095 PTKIJHDPMUTZDF-UHFFFAOYSA-N 410.251 4.486 30 50 HIEA COc1ccc(OC)c(C(=O)COc2ccc3c(c2)O/C(=C\c2ccco2)C3=O)c1 218110694 XAVLGUPUUOEZFC-UUYOSTAYSA-N 406.390 4.175 30 50 HIEA biogenic CC1(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(=O)OC2(CCCCC2)OC1=O 328579174 XZOHIXYQGCQJFM-UHFFFAOYSA-N 414.273 4.280 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC 9353717 BYYDVPYABWSHKW-JOCHJYFZSA-N 415.445 4.487 30 50 HIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(Cl)cccc1Cl 626000 VWNQWGYOXPKGQV-INIZCTEOSA-N 410.297 4.484 30 50 HIEA COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S 5893739 MGELXZLYUXXNPN-DJKKODMXSA-N 407.268 4.400 30 50 HIEA CC(C)OC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccn2C)C3=O)o1 217971659 UPJSNYOBVASMBL-NHDPSOOVSA-N 407.422 4.379 30 50 HIEA biogenic O=C(Nc1cnn(CC(F)(F)F)c1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F 1360096616 FJDVJSJTMJASBP-UHFFFAOYSA-N 421.276 4.041 30 50 HIEA C=CCc1cccc2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)oc12 795242 LNNABJSKJNCKDJ-UHFFFAOYSA-N 402.494 4.101 30 50 HIEA C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1F 4811100 DGCIDCJGTCJSGJ-AWEZNQCLSA-N 412.490 4.398 30 50 HIEA C=CCc1cc(CN(CCOC)Cc2c(C)nn(CC)c2C)cc(OC)c1OCC 824405415 DKAHARMEYJFGKF-UHFFFAOYSA-N 415.578 4.304 30 50 HIEA C=CCOc1ccccc1/C=C1/SC(=S)N([C@@H](C(=O)O)c2ccccc2)C1=O 2381894 XFSANHVXIRLBRL-VJSYINPZSA-N 411.504 4.279 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 5045053 JUFSVVKMJFCWTB-JOCHJYFZSA-N 420.440 4.161 30 50 HIEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[P@@](=O)(O)OCCN 144246453 BPQSOCLDFWBDKN-PPQGUHKJSA-N 422.547 4.024 30 50 HIEA CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(C(F)(F)F)c(F)c1 1467069946 IXFADHYPNGADSR-UHFFFAOYSA-N 408.399 4.312 30 50 HIEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 1173769 JJHNRTZMHAIPSJ-UHFFFAOYSA-N 412.489 4.393 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 2069330 BSZSYQPZVQXOJW-HXUWFJFHSA-N 411.498 4.037 30 50 HIEA CCN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 12754892 ULVJKEJNMYXWNC-AREMUKBSSA-N 422.588 4.336 30 50 HIEA C=C(C)CC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C 14535392 LJVOYJAIDNCNPP-HXUWFJFHSA-N 412.578 4.081 30 50 HIEA O=C(C[n+]1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1)NCc1ccccc1 2597814 WCKMULLNWHVUIY-UHFFFAOYSA-O 407.493 4.189 30 50 HIEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 4957008 LOIFDSPLQVMMMU-HDURRZNMSA-N 405.454 4.420 30 50 HIEA COc1ccc([C@](C#N)(CCCNC[C@@H]2COc3ccccc3O2)C(C)C)cc1OC 5614035 YHSPQGOSGCYPER-NLFFAJNJSA-N 424.541 4.331 30 50 HIEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2ccc(Br)s2)cc1 6364036 ISTKZTJIMSTJTM-LICLKQGHSA-N 401.351 4.121 30 50 HIEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 19731687 YABZYBXDMKEBAG-OAQYLSRUSA-N 410.470 4.439 30 50 HIEA N#Cc1cccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169780768 BBGGAZBTMRGRPG-LJQANCHMSA-N 405.889 4.001 30 50 HIEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1 1059582 UHKFNMWJDYUKLE-UHFFFAOYSA-N 409.511 4.047 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br 2981096 OUHONBWMSRSLLW-SFHVURJKSA-N 404.304 4.370 30 50 HIEA C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(CCCOC(C)C)c(=O)c23)C1 15005221 AHQSLKZSHLKDSD-KRWDZBQOSA-N 403.592 4.028 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 19535975 QKMSODBVRKUPMX-QGZVFWFLSA-N 404.304 4.226 30 50 HIEA biogenic,in-vitro CCOC(=O)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 4421946 UWIXADNGHYIJAX-UHFFFAOYSA-N 404.466 4.052 30 50 HIEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 13110893 UEWZJBUREJJDAS-NRFANRHFSA-N 418.449 4.240 30 50 HIEA CCn1c(-c2cccc(C#N)c2)nnc1N(Cc1cccc(OC)c1)C[C@@H]1CCCO1 460221137 JEXDQIUDQRNNSX-QFIPXVFZSA-N 417.513 4.031 30 50 HIEA N#Cc1ccc(Oc2cccc(C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)c2)cc1 484958697 LEDFJHDREHRGOE-FQEVSTJZSA-N 423.476 4.413 30 50 HIEA COc1ccc(Nc2nc(C(=O)N[C@H](C)c3ccc(OCC#N)cc3)cs2)cc1 2325738865 WROPMHQLZXSZES-CQSZACIVSA-N 408.483 4.289 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]1CC2 4957015 VGCUCRYLWXVKLX-MYMPAYHZSA-N 405.454 4.420 30 50 HIEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 13584688 UPOPKYRPTKBCSX-KRWDZBQOSA-N 420.248 4.046 30 50 HIEA O=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])cc2)n1N=Cc1ccccc1F 2049266438 JYIOYUIOTDDZHW-UHFFFAOYSA-N 414.396 4.496 30 50 HIEA COc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 681681 DOEJNSFYOIWTIL-BUVRLJJBSA-N 419.506 4.011 30 50 HIEA C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 1441979 VICIWGFWSLGFNN-QGZVFWFLSA-N 418.280 4.345 30 50 HIEA CCOc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 4915203 UHMNMEOISKSDRK-MJGOQNOKSA-N 421.493 4.107 30 50 HIEA FC(F)(F)c1ccccc1/N=C(/S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13519892 USAZRKNGNDXCGM-UHFFFAOYSA-N 423.460 4.169 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1 170615290 XFRHIJLZQJVDCM-GMAHTHKFSA-N 410.466 4.032 30 50 HIEA C=CCN(CC=C)[C@@H]1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1 14956301 FBJJHCCSVKAVCB-GOSISDBHSA-N 421.566 4.046 30 50 HIEA C[C@@H]1CCO[P@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 19800742 FQVNDEYXCYMBGZ-FGVQXUMUSA-N 423.638 4.107 30 50 HIEA COC(=O)[C@@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@H]1c1ccccc1 1079981 GIAFOBGYEXCECD-UWJYYQICSA-N 406.507 4.340 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9109963 XPCONGHRZRRYIA-HXUWFJFHSA-N 400.390 4.378 30 50 HIEA C=CCOc1ccccc1CN1CCC[C@@H](C(=O)Nc2ccc(-c3ccn[nH]3)cc2)C1 12432194 HFVFBGUTKJXECC-OAQYLSRUSA-N 416.525 4.492 30 50 HIEA CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCC 64857966 HKPRCFLRPPLNEN-XKRYCQBQSA-N 409.611 4.307 30 50 HIEA in-vitro CSc1ccccc1C/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 328606083 QJFHJEGLESYYIL-HRAATJIYSA-N 414.575 4.029 30 50 HIEA COc1cc2c(cc1/C=C1/S/C(=N\c3cc(Cl)ccc3C)NC1=O)OCO2 4695322 CAXGKZFVOMVIIT-UBKPWBPPSA-N 402.859 4.277 30 50 HIEA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)C#Cc2ccccc2)CC1 12056054 XUSTUFXAVPGDDZ-UHFFFAOYSA-N 409.913 4.106 30 50 HIEA Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3[nH]1)[C@@H]1CCCCN21 229706554 WLMYTEBZMUDKGB-DHLKQENFSA-N 408.509 4.434 30 50 HIEA COc1ccc(-c2nc(CN3CCC[C@]4(CCCCO4)[C@@H]3C#N)cs2)c(OC)c1 253432376 JXMQBHYXSDOPBW-RBBKRZOGSA-N 413.543 4.255 30 50 HIEA C#CCCC1(CCNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)N=N1 2325893676 QTOLEVOORUFELI-UHFFFAOYSA-N 409.799 4.240 30 50 HIEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4915520 FUTRQVGXHFEHQJ-UKRRQHHQSA-N 414.820 4.392 30 50 HIEA Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1Cl 245226985 VKBXHIYTVCVTQV-SZCOZXEOSA-N 406.869 4.295 30 50 HIEA N/C(=N\c1ccccc1)S[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 4530575 XYIKBYPWWYURGB-AWEZNQCLSA-N 402.734 4.492 30 50 HIEA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253398100 BWPYXYUPQKDXOK-SOFYTKRASA-N 412.397 4.473 30 50 HIEA biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 13004488 UFUNAIFVSOIFNC-NRFANRHFSA-N 418.449 4.242 30 50 HIEA COc1ccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 22078538 UGIIZKWTHJDDFZ-OOAXWGSJSA-N 415.537 4.445 30 50 HIEA C=CCc1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)c(OC)c1 2978139 DFWAFJCKGVTHFA-DHRITJCHSA-N 412.877 4.009 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 17147131 CIXXBWPOZSPDMG-FQEVSTJZSA-N 415.405 4.081 30 50 HIEA N#Cc1ccc(N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cc1C(F)(F)F 111119650 PSVXJXJCDUXNBJ-UHFFFAOYSA-N 408.811 4.481 30 50 HIEA C=CC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccc(C#N)cc3)c(Cl)c2)CC1 2325889568 XBJPZNYZGVUCAM-UHFFFAOYSA-N 409.873 4.367 30 50 HIEA Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCCCC2 9673306 XKUFBUSRHJESEA-UHFFFAOYSA-N 421.910 4.374 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 20134973 FHRVOYGQHSWVAA-QFIPXVFZSA-N 406.526 4.305 30 50 HIEA CCc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 4914235 GJUBKBKBIFERIF-XLIONFOSSA-N 405.494 4.271 30 50 HIEA COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC 4952141 UKYUDHVJWJPQCG-UBFVSLLYSA-N 423.509 4.103 30 50 HIEA CCOc1ccc(S(=O)(=O)/N=C(/Nc2ccc(OC)cc2)c2ccccc2)cc1 15885066 IWWVCIDAQFEGJT-UHFFFAOYSA-N 410.495 4.342 30 50 HIEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1 2868241 YXKRIWUNVZQGAU-HNNXBMFYSA-N 423.498 4.156 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccs1 100623251 XWELREAAZOGAJP-PEBXRYMYSA-N 409.507 4.291 30 50 HIEA C=CCn1c(SCCCC)nc2ccc(I)cc2c1=O 4901380 RSKHTTRFQXCPJO-UHFFFAOYSA-N 400.285 4.079 30 50 HIEA O=[N+]([O-])c1ccccc1N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 12523968 QDMPCLBXGMTBCN-UHFFFAOYSA-N 415.858 4.496 30 50 HIEA COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)c1ccccc1Br 846551 DTWLLLDRLDKDFY-KRWDZBQOSA-N 401.260 4.019 30 50 HIEA biogenic COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2OC)c1 5445773 GGSDOJJSONOJND-JOCHJYFZSA-N 415.445 4.487 30 50 HIEA COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(OC)c1OC 19773292 FOJVZRUGENBDNE-YZSQISJMSA-N 419.525 4.017 30 50 HIEA CN(CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 19838089 XLCKUDBADPUXEG-MHZLTWQESA-N 410.565 4.015 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1cccs1 20562209 SXWUOOHQVKUVBH-QMHKHESXSA-N 422.550 4.349 30 50 HIEA C#CCCC1(CCNC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2C)N=N1 2325899919 DPXIQZQLRKPNJZ-ZHACJKMWSA-N 409.921 4.297 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1175956 FRIRHACJHQDQRN-OAQYLSRUSA-N 421.428 4.341 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 5578230 APJDYQGFJNZSKG-QFIPXVFZSA-N 415.445 4.487 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 5596041 YPCGKWCFZOJWOM-KRWDZBQOSA-N 409.804 4.052 30 50 HIEA CCOC(=O)CS/C(=N/N(C)c1ncc(C(F)(F)F)cc1Cl)C(F)(F)F 261494975 YZCNCGMQOIBBTA-SSDVNMTOSA-N 423.766 4.362 30 50 HIEA COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 5646516 HAOJSADPIJLJOJ-JOCHJYFZSA-N 403.482 4.005 30 50 HIEA CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl 8435263 PBPXXFPGBIARCY-KAMYIIQDSA-N 412.987 4.409 30 50 HIEA CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@H](c1cccc(C(F)(F)F)c1)C(C#N)C#N 12379259 DZRQZSALJWHWRV-RTBURBONSA-N 417.362 4.435 30 50 HIEA C=C(C)CN(CC)C(=O)C1CCN(C2CCN(CCCc3ccccc3)CC2)CC1 15069950 NASWBBPKMNRSCM-UHFFFAOYSA-N 411.634 4.220 30 50 HIEA O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc([N+](=O)[O-])cc1 15930460 MKFNAAKGCHJGNS-ZROIWOOFSA-N 404.245 4.249 30 50 HIEA CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C1CC1 17082277 QJHIKQAVTMJEON-UHFFFAOYSA-N 401.561 4.108 30 50 HIEA CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 101315527 LGTHLNMURRWVPX-ZFGLAFRWSA-N 406.482 4.316 30 50 HIEA O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1 253413522 UZRXDTHQMOVQJP-PMFHANACSA-N 402.358 4.035 30 50 HIEA biogenic O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccco1)n1nc(C(F)(F)F)nc1N2 16956763 LADIOSBAWGGANY-YVEFUNNKSA-N 400.360 4.306 30 50 HIEA COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1 19790538 JOUYRPQDDQPXSH-ZXVVBBHZSA-N 415.537 4.426 30 50 HIEA Cc1noc(C)c1C[C@@H](C)/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1 328605476 NXMGNVLOGBKYLD-MPHOGZCYSA-N 408.502 4.202 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 4986697 RAUCGKCPWJOWJA-DYVFJYSZSA-N 411.885 4.362 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 19637723 NRIABMVCNRKFDJ-WZONZLPQSA-N 403.478 4.230 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1[C@H]1CC=CCC1)c1ccc(Cl)cc1 4913536 NAEGYESWQJRDPV-UCLAIMLFSA-N 401.890 4.081 30 50 HIEA C/C(O)=N/C[C@@H]1CCn2ncc(/C(O)=N/Cc3ccc(C)cc3OCC3CC3)c2C1 328602104 AETDMLQHQKTGOR-GOSISDBHSA-N 410.518 4.024 30 50 HIEA CNC(=O)O[C@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccc(Br)cc3)cc2)O1 71769386 PFOCNVBPIJSPTF-UYAOXDASSA-N 416.271 4.169 30 50 HIEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2cccc(O)c2)CC(=O)O3)C1=O 263585506 JKWDWVGZUYPALT-UMUMUWHJSA-N 414.413 4.458 30 50 HIEA biogenic CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cc(Cl)ccc3Cl)S2)cc1 16713108 VZXDTSOMVXRVOU-CBVHTYNASA-N 421.353 4.224 30 50 HIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1 5408628 IOVCJYKSGLHSAX-VXLYETTFSA-N 403.851 4.450 30 50 HIEA N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccccc2)CC1 1775975068 DDGBRGYUQUWLKS-LEWJYISDSA-N 402.473 4.279 30 50 HIEA N#Cc1ccccc1CS(=O)(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 916775063 JNYZYLHFKRSZNW-UHFFFAOYSA-N 416.911 4.200 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 4621529 BXKSOVBLTKPYSC-NTKDMRAZSA-N 416.521 4.287 30 50 HIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)ccn2)CC1 4869552 QUGUPISXZBBDOM-UHFFFAOYSA-N 410.525 4.260 30 50 HIEA C=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21 100658289 BVJSJTONWKUSBE-UHFFFAOYSA-N 413.271 4.216 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)o1 17857732 YXOSJGCBJULENR-LJQANCHMSA-N 408.841 4.415 30 50 HIEA COc1cccc(N(C(C)=O)C2=C(NC3CCCCC3)C(=O)c3ccccc3C2=O)c1 19854193 VGGAMOXBNYFOAY-UHFFFAOYSA-N 418.493 4.261 30 50 HIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 2801341 GSCPYAPYBLAJLN-FQEVSTJZSA-N 417.889 4.380 30 50 HIEA CCCOc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 2930909 UCNPITHKDGLOBD-VULFUBBASA-N 414.461 4.366 30 50 HIEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1 105231948 JVWKREKJSWDXBW-KEWMMQSOSA-N 406.869 4.060 30 50 HIEA CC(C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 1000364 BPOVXPPWINEUBC-LJQANCHMSA-N 421.522 4.148 30 50 HIEA aggregator CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 6378655 MQWNYNJASPKRKO-RGEXLXHISA-N 424.522 4.305 30 50 HIEA C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2sc(C)c(C)c2c1=O 703620 FZEZMLHSQXUFFK-UHFFFAOYSA-N 400.525 4.340 30 50 HIEA COc1cc([C@@H]2NC(=O)N(CCc3ccccc3)C(C)=C2C(C)=O)c(Cl)cc1O 1127039 MGMUAXBOXBURKQ-NRFANRHFSA-N 414.889 4.226 30 50 HIEA O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccc1 2573266 PLRIJWKJMWASRP-HYARGMPZSA-N 400.887 4.231 30 50 HIEA C=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21 6614174 YMHPNLUYVDEYCI-XMMPIXPASA-N 400.386 4.442 30 50 HIEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6819763 HQFGILQUBKETAX-GHTZIAJQSA-N 405.494 4.488 30 50 HIEA C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(OC)c(OC[C@H]2CCOC2)c1 12157256 HGBIANQRUPUNDD-NRFANRHFSA-N 410.514 4.001 30 50 HIEA CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 18208775 BNVUUIZZMVDLSB-OAQYLSRUSA-N 402.498 4.028 30 50 HIEA COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)S1 18208994 KRSSYKLCVBBKEU-PPAWOMOGSA-N 408.310 4.166 30 50 HIEA CCCCCCCCOc1ccc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)cc1 217651683 DOMFDMFVRUWUPV-IBGZPJMESA-N 401.503 4.400 30 50 HIEA biogenic N#Cc1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2 631263 PZGISYNEUDOIKE-HXUWFJFHSA-N 405.479 4.142 30 50 HIEA C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(C)c4)CC3)=NC2=O)cc1 4707153 JVDFPQTYZQOHQN-OQKWZONESA-N 419.550 4.352 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2F)S1)c1ccc(F)cc1 5101330 DPCFCFGXKXNPBQ-PZLKWIMZSA-N 402.426 4.146 30 50 HIEA O=S(=O)(/N=C(/Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F)c1ccccc1 6013542 WTRHOKRIJYZKGK-UHFFFAOYSA-N 412.311 4.347 30 50 HIEA C=CCC(O)(CC=C)CNC(=O)c1csc2nc(-c3cccc(Cl)c3)cn12 12438767 YRRWXMQZSYQWKS-UHFFFAOYSA-N 401.919 4.329 30 50 HIEA CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1cccc(Br)c1 1192831 HMDDZPMOIDTXFW-UHFFFAOYSA-N 404.647 4.332 30 50 HIEA C[C@H](/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1)c1ccccc1 328604826 LGICESKBSRJBGB-NSXLHWASSA-N 416.525 4.211 30 50 HIEA C#CCCC1(CCC(=O)N(C)C2([C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)N=N1 2325894996 JBPUDLLJZQIQLY-QGZVFWFLSA-N 402.539 4.123 30 50 HIEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914820 DBANAICKNHJXGV-LRDDRELGSA-N 414.820 4.392 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)C1CCCCC1 6682042 YNHBIZZDIVWSML-PLVXZXGYSA-N 416.503 4.098 30 50 HIEA O=C(c1cc(F)ccc1OCc1ccccc1)[C@@H]1O[C@H]1c1ccc2c(c1)OCCO2 2323087 BWZTUCLEQOOEHR-ZEQRLZLVSA-N 406.409 4.499 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 2775768 SQFIAUYNJPBTQW-HSZRJFAPSA-N 421.468 4.416 30 50 HIEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN2CC1 8590765 QJXQRSLDTKNHBY-UHFFFAOYSA-N 418.444 4.400 30 50 HIEA C=CCOc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 16248010 MYTATTBVWSCSHU-NTEUORMPSA-N 419.264 4.028 30 50 HIEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19805185 VPCJGBRTUJFZQI-QFIPXVFZSA-N 409.482 4.259 30 50 HIEA N=C(O)c1cnn2c1C[C@@H](C/N=C(/O)C1(c3cccc(C(F)(F)F)c3)CC1)CC2 328605481 NYJVRIRYOSTUMQ-LBPRGKRZSA-N 406.408 4.036 30 50 HIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)CCC4=O)n2)cc1OC 2325866150 BSVIKEIAXAYHMZ-KRWDZBQOSA-N 418.474 4.446 30 50 HIEA CCc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 4914248 GJUBKBKBIFERIF-PXNSSMCTSA-N 405.494 4.271 30 50 HIEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914831 DBANAICKNHJXGV-BLLLJJGKSA-N 414.820 4.392 30 50 HIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 5408632 ZGKFLDFPFLUDLU-VXLYETTFSA-N 403.851 4.450 30 50 HIEA COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2cccc(C)c2)cc1OC 32465089 WSWSHDBYKJWVDN-MYYYXRDXSA-N 419.481 4.476 30 50 HIEA C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NS(=O)(=O)c1ccc2ccccc2c1 62779954 NLAKTZGVZBPKTH-OEAKJJBVSA-N 415.902 4.176 30 50 HIEA C[C@@H](C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1 1955976 BBRDFJMWTKZYHB-HNNXBMFYSA-O 410.291 4.433 30 50 HIEA CCc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 4914369 OYTZERAPCULBGO-OALUTQOASA-N 405.494 4.271 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 5578224 APJDYQGFJNZSKG-JOCHJYFZSA-N 415.445 4.487 30 50 HIEA COC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O 19794604 OXIZDANXLKPQKI-PXNMLYILSA-N 405.281 4.361 30 50 HIEA N#Cc1nc(-c2cccc3ccccc23)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 170623752 RTPBFISBHCXEBH-AEFFLSMTSA-N 408.461 4.152 30 50 HIEA N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(CCc2ccccn2)CC1 170623756 ZZMQFWNXAXRXQH-UHFFFAOYSA-N 409.493 4.126 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O 784816 NOESPKBZNRFGJX-UHFFFAOYSA-N 415.540 4.000 30 50 HIEA CCCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC 2752511 FAAJLANPAMKTGK-QFIPXVFZSA-N 410.539 4.393 30 50 HIEA COc1cc(Br)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c1O 13476975 NNAVDYXPZKWOLI-RIYZIHGNSA-N 405.273 4.055 30 50 HIEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 19798438 VWAJHVBNHSKGTF-GIPWTMENSA-N 417.889 4.378 30 50 HIEA COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)c(CN2CCOCC2)c1 20602034 BZSCSENQSAIHQF-DHZHZOJOSA-N 403.478 4.282 30 50 HIEA Cc1ccc(SCCNC(=O)COc2c(Br)cccc2CC#N)cc1 225824965 GWRYKSUGECGFSC-UHFFFAOYSA-N 419.344 4.111 30 50 HIEA Cc1oncc1C(=O)Nc1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1 1875252548 IUCJGYRDNYIVFI-UHFFFAOYSA-N 422.444 4.282 30 50 HIEA C#CCCC1(CCC(=O)N2CCC[C@@H]([C@H]3CCCCN3C(=O)OC(C)(C)C)C2)N=N1 2325894850 SSTRJBZTXOBTPA-RTBURBONSA-N 416.566 4.370 30 50 HIEA C=CCOc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 4593334 OPUNSNHLLOEPNQ-IRLDBZIGSA-N 416.521 4.445 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 19760613 XQSTWVIBYHXLDF-OXJNMPFZSA-N 401.890 4.030 30 50 HIEA biogenic CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3Br)[C@]12C#N 169705261 PNKOJZWIWPTZQO-BPUTZDHNSA-N 421.389 4.097 30 50 HIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 5045124 KJCPEZPYBWRIRQ-INIZCTEOSA-N 410.253 4.201 30 50 HIEA C#CCCC1(CCC(=O)NC[C@@H]2CCCC23CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325894639 FHZQFMGFUYEKDC-SFHVURJKSA-N 416.566 4.276 30 50 HIEA CC[C@H](C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O 1196825 JLKZSNDEWBYHLO-ORAYPTAESA-N 421.522 4.148 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2)c1 4916203 VOZGZHMISJGVJP-KDOFPFPSSA-N 411.885 4.362 30 50 HIEA COc1ccc(/C=N/N=C2/NC(=O)C(c3ccccc3)(c3ccccc3)S2)cc1 16310477 HRACBZCQMSEVMJ-LFVJCYFKSA-N 401.491 4.192 30 50 HIEA O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253398099 BWPYXYUPQKDXOK-HQOKVJKCSA-N 412.397 4.473 30 50 HIEA biogenic N/C(=N\c1nc(O)cc(CSc2ccc(Cl)cc2)n1)Nc1ccc(F)cc1 20350991 CCLORZUHQFXMGQ-UHFFFAOYSA-N 403.870 4.325 30 50 HIEA C=CCN(CC=C)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1C 2826472 DJJSOGDWEALJLW-UHFFFAOYSA-N 400.482 4.247 30 50 HIEA C=C(C)CN(CC)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12280653 URTLZGTVKCWJLH-QHCPKHFHSA-N 416.949 4.094 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c[nH]c2ccccc12 12385022 ONOKTFYAQLOIIC-DLQQFWPKSA-N 401.466 4.399 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 13122838 ZTFHFGLHUAYVJD-FQEVSTJZSA-N 400.390 4.378 30 50 HIEA C=CCN1C(=O)/C(=C\C=C\C=C\N(C(C)=O)c2ccc(OC)cc2)SC1=S 25757932 BWNKJPPJEXACJU-MJIGFFOZSA-N 400.525 4.048 30 50 HIEA Cc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@H](c4ccccc4)CC3=O)NC2=O)cc1C 1740818099 APJJQDQVYNKESY-OALUTQOASA-N 402.494 4.169 30 50 HIEA CN1CCN(c2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)CC1 2399983 GYWVFFTXXQJIJZ-UHFFFAOYSA-N 408.889 4.197 30 50 HIEA COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc1 6694413 UURPPMWQDANQOD-JOCHJYFZSA-N 403.482 4.005 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(C)cc1 100635485 MVBMZSPVANJNCA-KROBSHITSA-N 418.537 4.315 30 50 HIEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CCC2 4062867 JFMLUTCUTYQXSN-JOCHJYFZSA-N 413.514 4.023 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc1OC 4915272 YJSMGHZINMFUJA-GOEBONIOSA-N 411.885 4.362 30 50 HIEA COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 19791086 YSYFGXZNQBAJQP-UHFFFAOYSA-N 407.510 4.446 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccco1 1155464 NKGGHGSTFRZLCN-HNNXBMFYSA-N 416.220 4.159 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(SC)cc2)c1 4914212 NSNCAJATQHFLEJ-BEFAXECRSA-N 423.534 4.430 30 50 HIEA C[C@H](O)[C@H](/N=C(/O)c1ccccc1Nc1ccc(F)cc1)C(=O)OCc1ccccc1 328592304 XRZPVPOKZXEWIG-AOMKIAJQSA-N 422.456 4.367 30 50 HIEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)Cc1csc(C(C)(C)C)n1)CC2 328603886 HIRBFHQBDYPYEP-CQSZACIVSA-N 417.579 4.112 30 50 HIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc1OC 1243022 VFEKKOBTKZJXHG-VXLYETTFSA-N 419.304 4.270 30 50 HIEA CCc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 4914355 OYTZERAPCULBGO-MOPGFXCFSA-N 405.494 4.271 30 50 HIEA CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc1 5094286 BKXBPSZDKSWCIF-QHCPKHFHSA-N 417.509 4.395 30 50 HIEA COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)C(=NO)[C@H]2C)cc1OC 36270276 LDBBYHGSBIPQDA-DWAZAOQOSA-N 414.502 4.209 30 50 HIEA COC(=O)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 245241329 AKEMZTCLVWDOLC-UHFFFAOYSA-N 411.505 4.195 30 50 HIEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 4956985 VETCKUBUTRBATI-OGYWWWNNSA-N 405.454 4.420 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 5584137 LWOLTGAMSZPXGC-QFIPXVFZSA-N 414.461 4.177 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)ccc2OC)C[C@H]1c1cccc(OC)c1 225509446 GLUPCKMNGBAEEO-REWPJTCUSA-N 410.466 4.032 30 50 HIEA Cc1cc(OC[C@@H](O)CN2CCc3c(sc(N)c3C#N)C2)c(C(C)C)cc1Cl 1875255113 YRKRKLMMERLOEN-AWEZNQCLSA-N 419.978 4.085 30 50 HIEA C=C(C)Cn1c(SC(C)C)nc2ccc(I)cc2c1=O 2221525 PESDKBOFQMQOAH-UHFFFAOYSA-N 400.285 4.078 30 50 HIEA C=CCN1C(=O)[C@@H](Cc2cccc(C)c2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 5048828 BQEVMVDWMAQWLS-ARGSHCIWSA-N 423.538 4.075 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 6813697 VWRLAAZJVZLCPW-FQEVSTJZSA-N 411.429 4.049 30 50 HIEA C=CCN1C(=O)[C@H](C(=O)Nc2ccccc2)[C@H]2c3ccccc3O[C@]13CCCC[C@@H]23 229835158 HCKWLIFVKPDIEV-RHQSAMMMSA-N 402.494 4.332 30 50 HIEA biogenic Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)C)cc2)s1 1166003 YEPCABPOALORCV-QGZVFWFLSA-N 409.467 4.346 30 50 HIEA C=CCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 2877154 FTUVZZUCPLVBGL-UHFFFAOYSA-N 419.344 4.237 30 50 HIEA CC(=O)c1ccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 4772807 NDQJALZQKKCPDE-UHFFFAOYSA-N 416.477 4.019 30 50 HIEA Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1Cl 245226983 VKBXHIYTVCVTQV-DHLLNKOXSA-N 406.869 4.295 30 50 HIEA C=CCOc1cc(Cl)c(CN2CCCN(Cc3ccncc3)CC2)cc1OC 952868030 AKTBPUGYVYZBCE-UHFFFAOYSA-N 401.938 4.016 30 50 HIEA COc1ccc(N2CCN(c3oc([C@H]4C[C@H]4c4cccc(F)c4)nc3C#N)CC2)cc1 1775975717 KNQOSUWAELKUME-SFTDATJTSA-N 418.472 4.292 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1 2062022 WCROIFUKTXHWHA-HSZRJFAPSA-N 421.468 4.416 30 50 HIEA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1 2890200 HKAHEFKKFBKXPH-UHFFFAOYSA-N 415.428 4.391 30 50 HIEA Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2cccc(C)c2C)NC1=O 5593321 YUUMSBBGBXTIAU-STZFKDTASA-N 407.539 4.340 30 50 HIEA C=C(C)COc1ccc([C@@H](CC(=O)OC)C2=C(O)C(=O)c3ccccc3C2=O)cc1 217933085 HEFSHJXTMXQXQF-LJQANCHMSA-N 406.434 4.180 30 50 HIEA biogenic C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cc(C)ccc2C)c1 334156943 VEQDJGIPDSFGIG-UHFFFAOYSA-O 420.518 4.142 30 50 HIEA CCOC(=O)/C(=C\C=C1/Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O 4872838 HGCWNMWVPWSWCL-GCWDDWDASA-N 405.516 4.336 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 4906670 BQNMQLQKJNOVGJ-HTAPYJJXSA-N 409.526 4.321 30 50 HIEA biogenic C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(Cc2ccccc2)CC1 252693809 FQUGTMQIPAOEGK-CKBNKYMLSA-N 423.597 4.468 30 50 HIEA biogenic CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)cc1 5489267 RFYVGVDTYHBHNK-HSZRJFAPSA-N 417.509 4.395 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 805481 SLLYVNANZOVWOX-QHCPKHFHSA-N 403.478 4.146 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1[C@@H]1CC=CCC1)c1ccc(Cl)cc1 5595912 NAEGYESWQJRDPV-DKSSEZFCSA-N 401.890 4.081 30 50 HIEA O=C1/C(=C\c2cn(-c3ccc(Cl)cc3Cl)nn2)C[C@H](C(=O)O)c2ccccc21 328593137 GSPOSTBXLZEHKH-UBAGTECSSA-N 414.248 4.412 30 50 HIEA C[C@@H]1CCCC[C@@H]1/N=c1\scc(-c2ccnn2C)n1/N=C/c1ccc(Cl)cn1 2325821438 ORVJBMHONUNSAO-IRDFKAIDSA-N 414.966 4.360 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 2063675 WFSCUWMFVZHRLB-GOSISDBHSA-N 404.304 4.370 30 50 HIEA C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1 15072651 FCZRDLSWMXSTQF-UHFFFAOYSA-N 408.546 4.414 30 50 HIEA C=CCN(Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C)[C@H]1CCS(=O)(=O)C1 19222673 PILOSSHEQNVMTL-QFIPXVFZSA-N 422.550 4.492 30 50 HIEA C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)N=N1 1875382204 UQRHLYGWRJFUMJ-SFHVURJKSA-N 421.476 4.328 30 50 HIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1 2055464 FMLMEWSKSKOPBH-JOCHJYFZSA-N 411.498 4.313 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1ccc(OC)cc1 225512328 LHWPBYYMQDCYJN-JTHBVZDNSA-N 410.466 4.032 30 50 HIEA CCc1c(C)sc(NC(=O)[C@]2(C)CC2(Br)Br)c1C#N 2103114 BIMPSLGNWGEOPZ-LBPRGKRZSA-N 406.143 4.325 30 50 HIEA C=C(C)CC[C@@H](C)N1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 12298786 QETBXBZYEDQIEJ-QGZVFWFLSA-N 408.970 4.304 30 50 HIEA CC(C)(C)OC(=O)N1CCC(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 169984539 QSHLBDDCJBXAMS-UHFFFAOYSA-N 417.355 4.012 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1ccc(OC)cc1 225512231 LHWPBYYMQDCYJN-GGAORHGYSA-N 410.466 4.032 30 50 HIEA COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)ccc1OC(C)C 4987496 LKLJAPZEVIUZPQ-HKUYNNGSSA-N 421.493 4.192 30 50 HIEA CCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](O)c1ccccc1 64858662 PYTXAKWLTIWZIC-UKILVPOCSA-N 418.622 4.458 30 50 HIEA in-vitro CCN1CCCC[C@@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1 65385972 SECAFTPWAMCLJA-HXUWFJFHSA-N 405.567 4.497 30 50 HIEA C=CCOc1ccc(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1 12343883 FNWGVZWIROZCMH-FXBPSFAMSA-N 405.523 4.044 30 50 HIEA CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 16267073 FVSAKGUHEBBIBZ-ZROIWOOFSA-N 402.244 4.201 30 50 HIEA C[C@H]1c2ccc(Cl)n2CCN1CCC(=O)Nc1sc2c(c1C#N)CCCC2 225843407 HTVGQIQBXMIXQS-ZDUSSCGKSA-N 402.951 4.359 30 50 HIEA O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Oc2cc(O)ccc21 299738136 AYCGANSSFCXUQN-ACAGNQJTSA-N 412.033 4.239 30 50 HIEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1ccc(NC(=N)O)cc1 328605019 LYXKIUWRFSFNBI-RXVVDRJESA-N 419.485 4.320 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2)cc1OC 4915291 KQVCLBRCIISNSG-DOTOQJQBSA-N 411.885 4.362 30 50 HIEA C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(=O)c3cccnc3)CC2)CC1 11816800 SIBADONQNVBCIW-HXUWFJFHSA-N 405.546 4.470 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 19770438 BHFJGTSHHZWYLB-FDDCHVKYSA-N 403.478 4.317 30 50 HIEA CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CC/N=C(/O)c1ccc(C)c(OC)c1 328594467 MIIPKIVYHJNKIC-FQEVSTJZSA-N 407.514 4.431 30 50 HIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)CCC4=O)n2)cc1OC 2325866151 BSVIKEIAXAYHMZ-QGZVFWFLSA-N 418.474 4.446 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(F)c2)cc1C 8837784 ZDBBAUJZNAPKQG-SFHVURJKSA-N 424.453 4.382 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 19313866 BXKSOVBLTKPYSC-YADARESESA-N 416.521 4.287 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1 19923071 FWCDBZHIJXTCSQ-IBGZPJMESA-N 413.857 4.092 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccccc2)N=N1 2325894735 LFASDBACMNCMMJ-WOJBJXKFSA-N 424.545 4.252 30 50 HIEA C=CCCC(=O)NC[C@H]1Cc2cc(-c3cc(OC)ccc3OC)cc(Cl)c2O1 12217991 RXKPOELUTDZFOL-QGZVFWFLSA-N 401.890 4.410 30 50 HIEA C/C(O)=N/C[C@@H]1CCn2ncc(/C(O)=N/CCc3ccc(Cl)cc3Cl)c2C1 328605461 NUWCERWCHXCKBX-CYBMUJFWSA-N 409.317 4.276 30 50 HIEA COc1cc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)ccc1OCC(C)C 637580 AQIHKXSSFIROBQ-UHFFFAOYSA-N 415.453 4.050 30 50 HIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 4130973 BZNCXIDLIUZKEF-QGZVFWFLSA-N 404.304 4.370 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 6813762 VWRLAAZJVZLCPW-HXUWFJFHSA-N 411.429 4.049 30 50 HIEA CC1(C)C(c2ccco2)=[N+]([O-])[C@]2(CCCC/C2=N\Nc2cccc(Cl)c2)N1O 55470341 NMDZRKIJWDVZCV-YYTOJMEDSA-N 402.882 4.454 30 50 HIEA N#C[C@@H]1N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCC[C@]12CCCCO2 225729991 SALCTFOVNQOFPB-QFBILLFUSA-N 406.408 4.183 30 50 HIEA CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CC/N=C(/O)c1ccc(C)c(OC)c1 328594468 MIIPKIVYHJNKIC-HXUWFJFHSA-N 407.514 4.431 30 50 HIEA COc1cnccc1[C@@H](C)/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 328602353 BINJAGSBRMBPKV-DAESXHAQSA-N 410.449 4.210 30 50 HIEA CCN(CC)C(=O)c1sc(NC(=O)c2cccc(Br)c2)c(C#N)c1C 995737 VEHYWMINCFCYJZ-UHFFFAOYSA-N 420.332 4.425 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(C)c([N+](=O)[O-])c1 4189096 XRRLYOGTZUVJFH-LPLGYCIKSA-N 421.453 4.134 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 27547698 HBWHOLMOJWBLII-OAQYLSRUSA-N 421.428 4.341 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 1157579 HLEDPDLGRBLIAG-NRFANRHFSA-N 418.424 4.008 30 50 HIEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 8899633 CAMYRXMRKQMFAE-OAHLLOKOSA-N 415.833 4.114 30 50 HIEA COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 18250774 XZRCJLUGIDIOKV-XMMPIXPASA-N 420.509 4.485 30 50 HIEA COc1ccc(Cl)cc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169955925 BUTHGPLEFQCRJL-UHFFFAOYSA-N 402.687 4.292 30 50 HIEA C#CCCC1(CCNC(=O)C[C@@H](NC(=O)OC(C)(C)C)c2ccc(C)c(C)c2)N=N1 2325899958 GHPMZPWNUNCPMK-LJQANCHMSA-N 412.534 4.341 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 1125074 OBTNTHRXPITLHO-JPYJTQIMSA-N 418.493 4.015 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 2055121 CLFWNRKJJUMAAW-LJQANCHMSA-N 403.906 4.134 30 50 HIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 2896423 SVPHDYMYUJTPMO-JOCHJYFZSA-N 413.514 4.405 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 2981054 OLZWTOPRHIZAJP-FQEVSTJZSA-N 415.555 4.202 30 50 HIEA C=CCNC(=S)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 13784309 YDRUVNIOZYCBKC-UHFFFAOYSA-N 414.383 4.026 30 50 HIEA C[C@H](CCc1ccco1)N(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21 252694883 RFDZLHQISAXUIQ-XKCONVHOSA-N 401.547 4.060 30 50 HIEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccco1 1074766 OMGVMLPELGFZNJ-MZNJEOGPSA-N 420.509 4.270 30 50 HIEA C[C@H](C(=O)c1ccc(Br)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1 1955977 BBRDFJMWTKZYHB-OAHLLOKOSA-O 410.291 4.433 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1 2784261 SWRFQWIGVHMEBX-HXUWFJFHSA-N 403.544 4.488 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1 19770278 QDOHZHBCRIYWGA-MZNJEOGPSA-N 418.493 4.015 30 50 HIEA C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc([C@@H](C)c2ccccc2)n1 4949111 XAAYPQPXZNITKH-JTQLQIEISA-N 406.330 4.493 30 50 HIEA biogenic CCCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2 6400211 MDRZPQXKMKHPKH-ZDUSSCGKSA-N 403.577 4.175 30 50 HIEA CN(C)c1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(N(C)C)cc3)C2=O)cc1 13774435 TWESMUXYFSDURT-JWZHWXDPSA-N 410.568 4.054 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 20135325 FGXAQWJTDJFRLJ-GOSISDBHSA-N 418.946 4.322 30 50 HIEA COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 27532886 RCLICUPFHSYULZ-JOCHJYFZSA-N 417.509 4.333 30 50 HIEA Cc1c(C(=O)N[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]c2c1C(=O)CCC2 1875262357 BVDHGMNJKDFGAY-ZDUSSCGKSA-N 404.495 4.328 30 50 HIEA Cc1ccc(S(=O)(=O)NN=CC23C4c5ccccc5[C@@H]2[C@H]3c2ccccc24)cc1 254705587 COUAMXYFPQBXNB-BIELFDCTSA-N 400.503 4.286 30 50 HIEA CC(C)Oc1ccc(C#N)cc1NC(=O)N[C@H]1CCCN(c2nc3ccccc3[nH]2)C1 1875334348 KQKPKJABJSUCRZ-KRWDZBQOSA-N 418.501 4.012 30 50 HIEA C#CCCC1(CCC(=O)NC[C@@H]2CCN(C(=O)OC(C)(C)C)C3(CCC3)C2)N=N1 2325895050 TZFUHBIGVGRWLT-QGZVFWFLSA-N 402.539 4.028 30 50 HIEA CC(C)Oc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 4987390 BZTIAGUTAUZHHW-IEBWSBKVSA-N 419.477 4.207 30 50 HIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)cc1 12718678 FYJBLWYNYOBAIO-FQEVSTJZSA-N 409.913 4.198 30 50 HIEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2cccs2)n1C 14995504 MGJKKOSBQOWALT-HNNXBMFYSA-N 418.975 4.435 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl 2055133 XNXYLFXHFDUXNG-QGZVFWFLSA-N 410.297 4.151 30 50 HIEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2cccs2)n1C 14995502 MGJKKOSBQOWALT-OAHLLOKOSA-N 418.975 4.435 30 50 HIEA CCCOc1ccc(Br)cc1C(=O)/N=C(\N)NC1CCCCCCC1 71775203 IJIHVXKTWGWSMP-UHFFFAOYSA-N 410.356 4.395 30 50 HIEA CCOc1ccccc1[C@@H]1CC(=O)N(N(C)C)C2=C1C(=O)C[C@H](c1ccccc1)C2 1429780 KONOUAZLPLFOKH-QUCCMNQESA-N 404.510 4.279 30 50 HIEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4915935 CLUKQSKTHOMFSS-MFKMUULPSA-N 402.859 4.314 30 50 HIEA C#CCN(C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)C1CCCCC1 11880280 IJJOAIBIUMZUGP-HSZRJFAPSA-N 400.950 4.106 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)ccc2OC)C[C@H]1c1cccc(OC)c1 225509478 GLUPCKMNGBAEEO-NZQKXSOJSA-N 410.466 4.032 30 50 HIEA C=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N/c1ccc(C(=O)O)cc1 13154509 PALDENOMWCZACN-CWJYSFMFSA-N 410.495 4.144 30 50 HIEA COC(=O)CCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(C)CC1=O 1115791 GEVJFAFWVSDLER-UHFFFAOYSA-N 408.292 4.027 30 50 HIEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N 169364437 HQVCKHDUVHSNFC-JBACZVJFSA-N 423.611 4.320 30 50 HIEA aggregator C#CCCC1(CCC(=O)Nc2cccc(NC(=O)COc3ccccc3OC)c2)N=N1 2325894575 AAQFSLJPYMTLSO-UHFFFAOYSA-N 420.469 4.007 30 50 HIEA COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1 4997220 VRZBRNHMYANORQ-BUVRLJJBSA-N 421.480 4.199 30 50 HIEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 5607675 DDQKBSIXLKCBKA-QFIPXVFZSA-N 405.473 4.463 30 50 HIEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 5918188 YAJYHNFDXXBVPK-QHCPKHFHSA-N 419.500 4.498 30 50 HIEA CC(C)Oc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 245227064 YBNSKGUKYSIPSP-LLYROIHXSA-N 400.478 4.014 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)o1 19938558 ZRRACCLSSHBJMB-IBGZPJMESA-N 416.905 4.162 30 50 HIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(S(C)(=O)=O)[C@H]2c1cccs1 21722803 DVWNDBVVLTZKDT-IBGZPJMESA-N 402.541 4.324 30 50 HIEA CC1(C)C(=O)C(C2=C(c3ccccc3)[N+](=O)C(C)(C)C2=O)=C(c2ccccc2)N1O 136757389 OXFLPHMFNVAHCN-UHFFFAOYSA-N 403.458 4.002 30 50 HIEA CC1(C)OB(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C 230541459 QBMOENGHAPMNLD-UHFFFAOYSA-N 407.197 4.137 30 50 HIEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccccc1Cl 245226706 IVVWLDYTZQJKJZ-ZLJAWORBSA-N 406.869 4.060 30 50 HIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2)cc(OC)c1OC 6004619 ZRJWEFUVYFPVEP-KEBDBYFISA-N 404.879 4.169 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1cc(OC)cc(OC)c1 170618961 ITUJWNKISUIQGX-REWPJTCUSA-N 410.466 4.032 30 50 HIEA O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2ccccc21 3080765 PLLVFOXONJWOCV-UHFFFAOYSA-N 409.610 4.233 30 50 HIEA COc1ccc(-c2nnc(S)n2N=Cc2cc(Br)ccc2F)cc1 240499910 NOOZGIZPGADGKB-UHFFFAOYSA-N 407.268 4.026 30 50 HIEA OC(CCN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)=Nc1ccccc1 328605068 MFESCPJPIRVRHV-WZONZLPQSA-N 403.486 4.163 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1201721 ZFTRXPQENLFWAQ-JTSKRJEESA-N 418.449 4.129 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 3002048 DTBQKZWQPGQIJU-LOWQCSRCSA-N 409.427 4.162 30 50 HIEA O=C(Cc1ccccc1)N/C(=N/OCC1CC1)c1c(C(F)(F)F)ccc(F)c1F 33988475 ACMXQHFNODYQAT-UHFFFAOYSA-N 412.358 4.431 30 50 HIEA biogenic,in-vitro C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cccc(Cl)c1 5027726 BNGIALNWOCPIQU-IBGZPJMESA-N 413.930 4.336 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccccc2)cc1 6813084 SHLJJBWZICOCBX-OAQYLSRUSA-N 413.429 4.476 30 50 HIEA CNC(=O)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccc(Br)cc3)cc2)O1 71769385 PFOCNVBPIJSPTF-QUCCMNQESA-N 416.271 4.169 30 50 HIEA O=C(C[C@H](/N=C(/O)c1ccccc1)c1ccccc1)N1CCCc2ccnc(O)c21 328589910 PNUPFTZWSYYBSL-FQEVSTJZSA-N 401.466 4.203 30 50 HIEA N#Cc1ccc(Oc2cccc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)c2)cc1 484958698 LEDFJHDREHRGOE-HXUWFJFHSA-N 423.476 4.413 30 50 HIEA C#CCCC1(CCNC(=O)[C@H]2CN(Cc3ccccc3)C[C@]2(C)c2ccccc2)N=N1 2325893541 COQYKLCQALFGMO-ILBGXUMGSA-N 414.553 4.158 30 50 HIEA CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)ccc1OC)C2 4914191 YCVFPGYTNBGJNI-BEFAXECRSA-N 421.493 4.107 30 50 HIEA Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1Cl 245226984 VKBXHIYTVCVTQV-OCNBGBCUSA-N 406.869 4.295 30 50 HIEA C[C@H](CC(=O)c1cccc(Br)c1)C(=O)[C@@H](C#N)C(O)=Nc1ccccn1 328596693 QIVAVXBYPDPGSX-IUODEOHRSA-N 414.259 4.050 30 50 HIEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)C[C@H]1CCCO1)c1ccnc2ccccc12 252504747 FIMKMPPZIRPLIB-VSSNCANZSA-N 406.526 4.285 30 50 HIEA N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976772 USIVXWQOHXGDAD-PMACEKPBSA-N 406.436 4.422 30 50 HIEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C1=O 1164785 HZYBZAUOIJIVKE-VCHYOVAHSA-N 400.887 4.426 30 50 HIEA COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 5130493 GNDSFUSIDQIWMB-QFIPXVFZSA-N 417.509 4.333 30 50 HIEA C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 36026015 SWQUZKURWYVPEZ-XSICDPOBSA-N 414.465 4.362 30 50 HIEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H]3CC)nc2c1=O 72425307 OSWSHDHGNLQWNF-HNNXBMFYSA-N 410.905 4.017 30 50 HIEA O=S(=O)(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Cl)cc1 2513459 WSVVRPMILYLOJL-HYARGMPZSA-N 400.887 4.231 30 50 HIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 5595680 TXDXCQBIJMNNOL-IBGZPJMESA-N 413.857 4.122 30 50 HIEA C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3ccccc3OC)C(=O)[C@]23CCCN13 11873992 KLGXTOOGMGPBMS-YBXDKENTSA-N 418.537 4.198 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 2069331 BSZSYQPZVQXOJW-FQEVSTJZSA-N 411.498 4.037 30 50 HIEA C=CCn1c(SCCOc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1 2868424 ZBOOGHZGEIJRFM-KRWDZBQOSA-N 408.527 4.126 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc1OC 4986674 HPTSMVFAKQBASR-WBVHZDCISA-N 411.885 4.362 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 2063674 WFSCUWMFVZHRLB-SFHVURJKSA-N 404.304 4.370 30 50 HIEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c2ccccc12 217824406 MKFJLSFYQMWIOZ-LJQANCHMSA-N 416.429 4.386 30 50 HIEA biogenic N#Cc1cccc(N=C(O)N2CCC[C@H](c3nn(-c4ccccc4)cc3C(=N)O)C2)c1 328602387 BOGCQJVOCNTGJE-KRWDZBQOSA-N 414.469 4.052 30 50 HIEA CCc1ccc(CN2CCc3c(C(=O)N4CCC(C)(C#N)CC4)csc3C2)nc1 426441753 KDJJNHABAVSAAI-UHFFFAOYSA-N 408.571 4.030 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccco1 1074763 OMGVMLPELGFZNJ-OSPHWJPCSA-N 420.509 4.270 30 50 HIEA Sc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc3c(c2)CCC3)o1 20617930 FLFJTHDKVBPHSM-WSDLNYQXSA-N 406.467 4.370 30 50 HIEA O=C(NC[C@H]1CCCN(CC#Cc2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1 15067766 OTIKFPBOLJMUNU-OAQYLSRUSA-N 406.957 4.252 30 50 HIEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19535769 VKXQVNWQZMCPGA-QFIPXVFZSA-N 411.498 4.158 30 50 HIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C[C@@H](C)CC)CC2)C1=O 299758785 LTHAGHVMBMWHGY-HFZDXXHNSA-N 423.601 4.081 30 50 HIEA C[C@H]1C[C@H]1c1cc(N=C(O)C(=O)N2CCc3cc(F)ccc32)n(-c2ccccc2)n1 328596535 AUDWVXJLAGQHSV-KBXCAEBGSA-N 404.445 4.312 30 50 HIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCN(c4ccccc4F)CC3)o2)cc1 1857799060 MEQXMAJNCPTNLK-RBUKOAKNSA-N 418.472 4.292 30 50 HIEA C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1 1821956 MDFMHRVVHAVTQC-HKWRFOASSA-N 417.534 4.228 30 50 HIEA C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2sc(C)c(C)c2c1=O 2336127 BLEAQNBQRKXOFC-UHFFFAOYSA-N 415.496 4.144 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19720113 XGKOGYWORGJOMD-NRFANRHFSA-N 421.493 4.349 30 50 HIEA CC(C)[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O 947419 CNJOSRYWLDLZFC-YJYMSZOUSA-N 421.522 4.004 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(OC)cc1 2849273 BTHPUOFJLFBPKR-UHFFFAOYSA-N 408.527 4.433 30 50 HIEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccccc1 4209640 VSUHLSOJQNXRRP-HZHRSRAPSA-N 411.527 4.045 30 50 HIEA C#CCCC1(CCC(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3C2)N=N1 2325895038 RPPQIBHCTHEYQJ-GUDVDZBRSA-N 416.566 4.132 30 50 HIEA COc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)cc1 16195505 FTDZMLPXNRNYBS-QGMBQPNBSA-N 417.630 4.340 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1 100191177 RZMYPCSNEHEULF-POICXBNUSA-N 404.510 4.006 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 4986702 RAUCGKCPWJOWJA-GUYCJALGSA-N 411.885 4.362 30 50 HIEA CN(C)c1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3cc(Cl)ccc3Cl)S2)cc1 6142417 VZXDTSOMVXRVOU-SXOHWRJOSA-N 421.353 4.224 30 50 HIEA N#Cc1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)c(F)c1 328602708 CIVUQTFRVNHUTO-RBBKRZOGSA-N 404.445 4.176 30 50 HIEA C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 985716 YDHHOMSNFBQPEE-ZDUSSCGKSA-N 420.600 4.450 30 50 HIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)c1 1246122 ABSGYRXSWQWTDZ-VXLYETTFSA-N 419.304 4.357 30 50 HIEA Cc1c(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc(C#N)n1C 72429758 KQWPBZWOJFFOIF-UHFFFAOYSA-N 417.479 4.254 30 50 HIEA C#CCCC1(CCC(=O)N[C@H](CC(=O)OC)c2ccc(-c3ccccc3)cc2)N=N1 2325894761 NONFILQGKDPIMW-OAQYLSRUSA-N 403.482 4.430 30 50 HIEA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1F 55211573 ASPKKMIIHXZQBJ-QGZVFWFLSA-N 415.530 4.113 30 50 HIEA N#Cc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CCCC3=O)cc1 1111912 QQNVIUWWVNZJFH-UHFFFAOYSA-N 417.852 4.134 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 6073569 HGCFGYBBECZPTK-UHFFFAOYSA-N 419.432 4.276 30 50 HIEA O=[N+]([O-])c1cccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 12523961 CPTAQAUPTREQER-UHFFFAOYSA-N 415.858 4.496 30 50 HIEA CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 229412764 RBGVQGZNNOUQAA-VFGMZZLHSA-N 418.588 4.458 30 50 HIEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976320 QEUAFPPNMSDZOM-VQTJNVASSA-N 406.436 4.422 30 50 HIEA CN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 9305571 SIUIENXHQWSOPH-JUDSMDKYSA-N 417.830 4.180 30 50 HIEA C=CCN[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 14998383 VUVBSCBWTAPBQG-HNNXBMFYSA-N 407.564 4.354 30 50 HIEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1 19788950 NWNVATKGRBJVCN-OAQYLSRUSA-N 407.466 4.253 30 50 HIEA N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2 19952885 QGQNUHXQNSGZIM-UHFFFAOYSA-N 412.493 4.054 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nnc1-c1ccccn1 2544574 UXVVXZCHAQDQLE-UHFFFAOYSA-N 422.558 4.103 30 50 HIEA N#C[C@@H](CCc1ccccc1)C(O)=Nc1cccc(S(=O)(=O)NCc2ccco2)c1 328596151 VEFNCZOZIYIJTF-GOSISDBHSA-N 423.494 4.119 30 50 HIEA CCOC(=O)CCn1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c2ccccc21 2080317939 LBJPFKUSNTXVJU-ZHZULCJRSA-N 419.506 4.486 30 50 HIEA C=CCn1c(SCC(=O)N(CC)CC)nc2sc(-c3ccccc3)cc2c1=O 952965 QYFNCMWLAAQEFT-UHFFFAOYSA-N 413.568 4.272 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1F 1077829 PJNITOIVFXZCNF-UHFFFAOYSA-N 412.490 4.400 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 2185572 HKLFTVOXFHVUHI-DVECYGJZSA-N 415.489 4.483 30 50 HIEA CCOc1cc(C#N)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 2875739 HVEUJMRKGHNHPB-UHFFFAOYSA-N 424.194 4.049 30 50 HIEA C=C(C)CC[C@H](C)N1CCC(Oc2ccc(C(=O)NCCOC)cc2Cl)CC1 12298785 QETBXBZYEDQIEJ-KRWDZBQOSA-N 408.970 4.304 30 50 HIEA C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc2c1CC[C@@H](C)C2 17090728 FLPPGTYNSPRLJI-GFCCVEGCSA-N 416.532 4.172 30 50 HIEA C=CCN(Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C)[C@@H]1CCS(=O)(=O)C1 19222669 PILOSSHEQNVMTL-JOCHJYFZSA-N 422.550 4.492 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 19775027 RFXYBDUOLFJPRS-HSZRJFAPSA-N 416.521 4.472 30 50 HIEA O[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(C(F)(F)F)C(F)(F)F 100293341 WDCXBIMHVSLSCD-SFOWXEAESA-N 400.081 4.351 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C)OC(C)=O)C1 257358560 VDMRSWDDYYBJOQ-TYYBBMATSA-N 402.531 4.382 30 50 HIEA COC(=O)c1c(CC(O)=Nc2ccc3nc(Cl)sc3c2)[nH]c(C(C)=O)c1C 328595485 WFOZHNUYRPLEGS-UHFFFAOYSA-N 405.863 4.406 30 50 HIEA CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 1145611 QXUGQXHZIXSGKU-UHFFFAOYSA-N 413.296 4.453 30 50 HIEA aggregator NC(=S)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 22033582 MTSCCHLBLVYKCO-LSFURLLWSA-N 404.326 4.072 30 50 HIEA N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cc3ccccc3o2)n1 3415880 QGDOFSVCQZHVGT-UHFFFAOYSA-N 400.394 4.160 30 50 HIEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1 5045117 NKHSNUGAZYYLQY-JOCHJYFZSA-N 421.493 4.175 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1F 16731074 AXUQCVACFPAJMX-OAQYLSRUSA-N 418.424 4.013 30 50 HIEA Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2c2ccccc12 947666 PSUWOZFNJPSFSD-UHFFFAOYSA-N 419.535 4.344 30 50 HIEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccccc1Br)CCCC3 2071721 DCRXKQHZDBFXDM-KEBDBYFISA-N 402.317 4.290 30 50 HIEA C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc(OCCCC)cc1 4755537 RJCVTOLOYYCPNI-OQKWZONESA-N 409.482 4.374 30 50 HIEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 1009982 JIIDVOQIOVZSJL-NRFANRHFSA-N 405.473 4.463 30 50 HIEA COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 1059984 PWOJAVYKEGYTRP-FQEVSTJZSA-N 420.484 4.416 30 50 HIEA COc1ccc(C2(/C=N/Nc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)CCCC2)cc1OC 5005716 VTTWIBBCISYPEG-FYJGNVAPSA-N 414.418 4.430 30 50 HIEA C=C(C)COc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)c3ccccc3C2=O)cc1 217933174 HEFSHJXTMXQXQF-IBGZPJMESA-N 406.434 4.180 30 50 HIEA biogenic COc1ccccc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 22478765 IMZLKTKTAAKGDW-QFIPXVFZSA-N 417.509 4.333 30 50 HIEA Cn1cc([C@H]2[C@H](C/N=C(/O)Cc3ccc4ccccc4c3)CC(=O)N2C(C)(C)C)cn1 328607569 WMGYZDJNHAWIER-GBXCKJPGSA-N 418.541 4.461 30 50 HIEA C#C[C@@](C)(CC)NC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1421915 VXOCTEILHCVIAM-NRFANRHFSA-N 412.415 4.045 30 50 HIEA O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)ccc1Cl 5649193 SRUGNZWTCFYHNY-AWEZNQCLSA-N 413.330 4.230 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 19624791 HCSHYXMJDOYAPH-WMZHIEFXSA-N 402.494 4.396 30 50 HIEA C[C@H](O/N=C(/N)c1ccc(Oc2ccccc2)nc1)c1noc(-c2ccccc2)n1 170616323 MVUAUDRBAGDQIQ-HNNXBMFYSA-N 401.426 4.322 30 50 HIEA O=C1C[C@H](c2ccco2)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCCO4)C3=O)O1 263585647 LBCGITJENXLQBG-UWOKGBPVSA-N 416.385 4.108 30 50 HIEA biogenic C=CCC(O)(CC=C)CNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1 12218846 NJAWKCVGWCBZTC-UHFFFAOYSA-N 411.590 4.257 30 50 HIEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 19798436 VWAJHVBNHSKGTF-BIBXISHDSA-N 417.889 4.378 30 50 HIEA CCC(NCCc1ccc(OC)c(OC)c1)=C1C(=O)CC(c2ccccc2)CC1=O 100454005 VKTBARCELCTZMR-UHFFFAOYSA-N 407.510 4.216 30 50 HIEA Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)c1nc(COCC(F)(F)C(F)F)no1 445756739 FPHKHYYAWKFZFZ-ZETCQYMHSA-N 418.313 4.014 30 50 HIEA COc1ccc(OC)c(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 239025345 BLQNAGQSLBMBRN-UHFFFAOYSA-N 413.521 4.425 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@@H](C(C)C)CC[C@@H](C)[C@@]3(O)CC[C@H]2C)cc1 253407265 VUGGHMZYUWKQCY-HUZFGZIFSA-N 406.592 4.109 30 50 HIEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@H]1c2ccccc2C[C@H]1O 328602492 BQQYACIQOUXIOZ-DVKRWUGUSA-N 417.509 4.182 30 50 HIEA C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C 673312 PSVLPIDVBTUZCB-UHFFFAOYSA-N 407.543 4.424 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc1OC 4986676 HPTSMVFAKQBASR-RDJZCZTQSA-N 411.885 4.362 30 50 HIEA Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1ccc(C#Cc2cncnc2)cc1 12745229 VEVOGWYSKLSCEH-DEOSSOPVSA-N 423.495 4.368 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(F)F)cc1 19732204 LELQFIMBBPOOMK-GOSISDBHSA-N 405.441 4.455 30 50 HIEA COc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O 19771353 UITQGBLFGUWVDH-LGUFXXKBSA-N 401.510 4.142 30 50 HIEA COc1ccc(-c2cc(CNC(=O)CC3=C(c4ccccc4)CCC3=O)no2)cc1 952990178 WCWPYQBHCUWTDW-UHFFFAOYSA-N 402.450 4.173 30 50 HIEA COC(=O)[C@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@@H]1c1ccccc1 1079980 GIAFOBGYEXCECD-DYESRHJHSA-N 406.507 4.340 30 50 HIEA CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CCC2 4062862 JFMLUTCUTYQXSN-QFIPXVFZSA-N 413.514 4.023 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 5800643 IRQZJCJPOAOEHK-KRWDZBQOSA-N 409.442 4.077 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 5595983 GAFLVESTUGJJRT-OAQYLSRUSA-N 414.417 4.373 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 1157580 HLEDPDLGRBLIAG-OAQYLSRUSA-N 418.424 4.008 30 50 HIEA CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 4700992 LGOJAESSCLSLCP-GZTJUZNOSA-N 418.415 4.463 30 50 HIEA C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(C)cc3)CC2)=NC1=O 4754506 XHGWPOLMWZOGLD-OQKWZONESA-N 419.550 4.352 30 50 HIEA C[C@H](C#N)CSc1ccccc1NC(=O)N1CCN([C@H](C)C(F)(F)F)CC1 428878840 BZLUCEHMMORZET-ZIAGYGMSSA-N 400.470 4.039 30 50 HIEA Cc1ccc(NC(=O)C[C@H]2CC3=C(C[C@H](c4ccccc4)CC3=O)NC2=O)cc1C 1740818100 APJJQDQVYNKESY-RBUKOAKNSA-N 402.494 4.169 30 50 HIEA CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2C#N)c1 1125120 KTXJTKFKSICYKQ-UHFFFAOYSA-N 413.433 4.031 30 50 HIEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2875711 FYAYJFPZERQFPJ-UHFFFAOYSA-N 423.498 4.002 30 50 HIEA N/C(=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)SCc1ccccc1 18176137 LYDZSVLYOZQHQK-UHFFFAOYSA-N 409.536 4.070 30 50 HIEA COc1ccc(/C(C)=N\N2CCN(Cc3cccc4ccccc34)CC2)cc1OC 19773301 PFSMSTCAHBTFIK-XHPQRKPJSA-N 403.526 4.399 30 50 HIEA C=C(Cl)Cn1c(=O)c(CN[C@H](C)c2ccco2)cc2cc(OC)c(OC)cc21 20270858 NDSRRUFAEMWHMN-CQSZACIVSA-N 402.878 4.215 30 50 HIEA C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc2c1CC[C@H](C)C2 17090729 FLPPGTYNSPRLJI-LBPRGKRZSA-N 416.532 4.172 30 50 HIEA CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19536016 NPEWSQPFRJQIEC-NRFANRHFSA-N 411.498 4.168 30 50 HIEA Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1 1146800 MXEUXHWEOXZQML-UHFFFAOYSA-N 423.567 4.333 30 50 HIEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)c(O)c1 2352513 XVKLZXSQQCLCRP-CIAFOILYSA-N 401.923 4.321 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1 252428732 XNMTUWSDEQIYCH-ZCHLSCJQSA-N 406.869 4.295 30 50 HIEA C=CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1 2073806 AVHKAPNQTJIMCD-OAQYLSRUSA-N 420.494 4.269 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2)cc1OC 4915288 KQVCLBRCIISNSG-NVXWUHKLSA-N 411.885 4.362 30 50 HIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 12481068 MMPNKHYPAHSMHD-IEBWSBKVSA-N 404.514 4.390 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)s1 12712174 JUMLNHMYQOKEQW-UHFFFAOYSA-N 411.611 4.468 30 50 HIEA C[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2 328604479 KDBLJCZCSRCFFI-WQFQCULDSA-N 405.454 4.396 30 50 HIEA C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc([C@H](C)c2ccccc2)n1 4949112 XAAYPQPXZNITKH-SNVBAGLBSA-N 406.330 4.493 30 50 HIEA biogenic COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)cc2)ccc1OC(C)C 4987498 LKLJAPZEVIUZPQ-IEBWSBKVSA-N 421.493 4.192 30 50 HIEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 18153414 BZNCXIDLIUZKEF-KRWDZBQOSA-N 404.304 4.370 30 50 HIEA Cc1ccc(NC(=O)C[C@H]2CC3=C(C[C@@H](c4ccc(C)cc4)CC3=O)NC2=O)cc1 334160426 DNHSXOUWERSFRA-RTBURBONSA-N 402.494 4.169 30 50 HIEA CC(=O)c1cc(C(=O)[C@@H](C#N)c2nc(O)c3c4c(sc3n2)CCCC4)ccc1C 434619392 RUPMFWOMCWVFEX-MRXNPFEDSA-N 405.479 4.277 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2 2978308 SUXCUAGMBPKGIH-HXUWFJFHSA-N 408.458 4.400 30 50 HIEA C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccoc1C 17088939 ZIPQSVFKBUHXMW-UHFFFAOYSA-N 411.512 4.373 30 50 HIEA CC1(C)Oc2ccc(C#N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O 602001 SMIKIPXIDLITMP-RTWAWAEBSA-N 408.889 4.215 30 50 HIEA COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c1 5490708 ZRHWQUGCKFXRCV-NRFANRHFSA-N 400.434 4.182 30 50 HIEA COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c1 9046391 RVJGBFDSPNFPAD-NRFANRHFSA-N 418.424 4.008 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(CC)cc1 230040261 QBGJAWNDGWEBRB-JKSBSHDWSA-N 423.534 4.104 30 50 HIEA O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1N=Cc1ccccc1F 252679253 JYIOYUIOTDDZHW-SWYYNQHESA-N 414.396 4.496 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1 257355960 DXUKESFRWHAYGS-FDFADTMVSA-N 416.558 4.391 30 50 HIEA C#C[C@@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)[C@@H]1CCOC1 2325743973 PZGYTGFDSHELIH-IIBYNOLFSA-N 408.448 4.200 30 50 HIEA O=C1C(Cl)=C(NCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)c2ccccc21 3045092 ODDMKJYOSCPLRS-UHFFFAOYSA-N 421.671 4.277 30 50 HIEA C=CCOc1c(Cl)cc([C@H]2NC(=O)NC(CCC)=C2C(=O)OCC)cc1OCC 4810632 UDDWCNMUKSLGHY-GOSISDBHSA-N 422.909 4.275 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]1CC2 4957021 VGCUCRYLWXVKLX-BOZPCPKASA-N 405.454 4.420 30 50 HIEA CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(S)[nH]c(=O)c32)cc1 5564318 ZVTBNFAIUKLEJX-KRWDZBQOSA-N 424.570 4.105 30 50 HIEA O=C(/C=C/Nc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 6166253 OWCIUBINRAVWJC-CCEZHUSRSA-N 423.450 4.204 30 50 HIEA C[C@@H]1C[C@H]1c1cc(N=C(O)C(=O)N2CCc3cc(F)ccc32)n(-c2ccccc2)n1 328596538 AUDWVXJLAGQHSV-RDTXWAMCSA-N 404.445 4.312 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccco1 1074761 OMGVMLPELGFZNJ-BXKMTCNYSA-N 420.509 4.270 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 19853304 MWWHDGSJOMDXQU-QFIPXVFZSA-N 405.473 4.463 30 50 HIEA CCCN(CC#Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1C 55369491 CZKFOUCSXSTIDY-QHCPKHFHSA-N 404.510 4.016 30 50 HIEA COc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1 239119608 IXDHPBXLAGCMAV-UHFFFAOYSA-N 409.298 4.440 30 50 HIEA CN1CCN(c2ccc(C(=O)N3c4ccccc4Oc4cc(C#N)ccc43)cc2)CC1 1875370396 NKZAIZFNQPJXLN-UHFFFAOYSA-N 410.477 4.394 30 50 HIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F 2757900 GDIJJTCLDWKXTA-IBGZPJMESA-N 423.431 4.253 30 50 HIEA N#Cc1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CC[C@H](c1ccccc1)C2 17087396 JWNVSQZZZYZRNF-CGTJXYLNSA-N 406.507 4.498 30 50 HIEA CC(C)Cn1c(CC2(CC(=O)N3CCC(C#N)CC3)CCCC2)nc2cccnc21 77298651 YOAAGEBXHVIZFI-UHFFFAOYSA-N 407.562 4.342 30 50 HIEA COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1644450 QMBQAUFXKZCNOT-FIFLTTCUSA-N 414.454 4.034 30 50 HIEA biogenic CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1 5027542 OEEOWVHBBQDKLJ-QVKFZJNVSA-N 415.555 4.383 30 50 HIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2)cc1 5354902 MOSHTOKYUPKAHB-SFHVURJKSA-N 421.478 4.028 30 50 HIEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 18255971 RSXFATOVQYUTDO-UNJYKCMZSA-N 400.409 4.403 30 50 HIEA COc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1OCc1ccccc1 1247438 YBALWHUNXNOZBL-ZMOGYAJESA-N 417.494 4.099 30 50 HIEA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 12430959 AMFRTTGSVWNKSQ-MHZLTWQESA-N 419.565 4.197 30 50 HIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 19883932 BLGBHCJPYXFKRZ-IBGZPJMESA-N 416.880 4.009 30 50 HIEA O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2ccco2)C3=O)O1 253413521 UZRXDTHQMOVQJP-LTKMBJGESA-N 402.358 4.035 30 50 HIEA biogenic C#Cc1cccc(C(=O)N(CC)C[C@@H]2CCCN(CCc3cccc(OC)c3)C2)c1 12713629 ZHKYQELUXPSWBT-HSZRJFAPSA-N 404.554 4.093 30 50 HIEA C=CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1OCC 2938976 DKDNMSZKJGAYAP-UNOMPAQXSA-N 412.536 4.447 30 50 HIEA CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)cc1 18254776 FAVLVUUQDSFSTO-QNGOZBTKSA-N 423.538 4.122 30 50 HIEA C#CCN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 12342703 HPLVHNGZMGAHNL-UDWIEESQSA-N 417.446 4.267 30 50 HIEA COc1ccc(-n2ncc([C@H](C)NCc3ccc(C#Cc4cncnc4)cc3)c2C)cc1 14958491 MGBKAQTZWWCKNG-IBGZPJMESA-N 423.520 4.230 30 50 HIEA CCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(Cl)cc3)NC)C2=O)cc1 18194243 ZCVSDEWMRUNOQU-KRWDZBQOSA-N 417.918 4.011 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1 19762673 NXXFITCULNRJBV-HOYKHHGWSA-N 402.494 4.396 30 50 HIEA COc1cc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc(Br)c1O 1240654 SZATXNSPDNFDEZ-DJKKODMXSA-N 419.304 4.275 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1F 16731086 OBOJVWLKVISIKR-OAQYLSRUSA-N 420.415 4.447 30 50 HIEA CCCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319535 GITRQQJMIOVDNN-QGZVFWFLSA-N 422.319 4.273 30 50 HIEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCCN(Cc2ccccc2F)C1 827801515 OTYGKMIYCSHBEJ-FQEVSTJZSA-N 406.501 4.113 30 50 HIEA C#C[C@@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12 1423078 HZXGFFPXMXJYPE-FQEVSTJZSA-N 400.404 4.255 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cccnc1 2351912 JDJDCAAMQJDEGW-UHFFFAOYSA-N 401.495 4.410 30 50 HIEA CC(C)C(=O)N1CCC(/C(O)=N/[C@H](C)[C@@H](c2ccccc2Cl)n2cccn2)CC1 328591684 NXAQEILAYCEIFW-UZLBHIALSA-N 416.953 4.366 30 50 HIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 2055463 FMLMEWSKSKOPBH-QFIPXVFZSA-N 411.498 4.313 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)c1 4986788 LAYGDKMSJVCSPN-KSSFIOAISA-N 411.885 4.362 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 19637719 NRIABMVCNRKFDJ-MBSDFSHPSA-N 403.478 4.230 30 50 HIEA C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 985717 YDHHOMSNFBQPEE-CYBMUJFWSA-N 420.600 4.450 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccco1 2522921 SYNGHPRQUYWPFS-UHFFFAOYSA-N 404.879 4.117 30 50 HIEA C=CCOc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 4593336 OPUNSNHLLOEPNQ-UNMCSNQZSA-N 416.521 4.445 30 50 HIEA CC(=O)Nc1ccc(/C(C)=N/OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 170619701 ILOZOAZXOHZBRK-LFVJCYFKSA-N 403.523 4.423 30 50 HIEA C#CCCC1(CCC(=O)Nc2cc(C(=O)Nc3nc(C)cs3)ccc2OC)N=N1 2325894757 MUKQLGKJVKAXIR-UHFFFAOYSA-N 411.487 4.007 30 50 HIEA C=CCc1cc(C=O)cc(OC)c1OCc1ccc(I)cc1 682041 FELJZQQFZYPODD-UHFFFAOYSA-N 408.235 4.420 30 50 HIEA COc1cc(C=NN=C(C(=O)c2ccccc2)c2ccccc2)cc(OC)c1OC 254548077 PGWBKJVMKSZZTR-UHFFFAOYSA-N 402.450 4.419 30 50 HIEA C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 1074425 HQUMHWKLIOKEHT-QGZVFWFLSA-N 410.783 4.193 30 50 HIEA O=C(/C=C/Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 6078011 UJTQTIBMTJKERB-OUKQBFOZSA-N 422.462 4.025 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccco1 8385062 FCQYTTVNKBZVPE-AKRDWEBESA-N 424.404 4.479 30 50 HIEA CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 13482343 LGTHLNMURRWVPX-OTPBECDQSA-N 406.482 4.316 30 50 HIEA C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OCC)c1OCC 14010177 HJNCUVOYJMEVQE-DEDYPNTBSA-N 424.472 4.445 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(C)cc1 14082401 WAXDKBUUICWCSU-UHFFFAOYSA-N 406.511 4.373 30 50 HIEA C=CCOc1ccc(/C=C/c2nc3sc(Br)cc3c(=O)[nH]2)cc1OC 170605428 RBPRRJOCXWKLKS-FNORWQNLSA-N 419.300 4.491 30 50 HIEA COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 636968 YKUWWQYJTWDALO-UHFFFAOYSA-N 402.288 4.159 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(F)cc1 100191171 YKHOZUFFJPGURJ-VOCPSOEZSA-N 422.500 4.145 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC 625708 VJUAZDSCBABZPH-UZUQRXQVSA-N 403.478 4.230 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 805479 SLLYVNANZOVWOX-HSZRJFAPSA-N 403.478 4.146 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccco1 1074758 OMGVMLPELGFZNJ-XDHUDOTRSA-N 420.509 4.270 30 50 HIEA C#CCn1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 2989318 BMJHQKJEUZGXSU-UDWIEESQSA-N 417.446 4.419 30 50 HIEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C1Cc2ccccc2C1 328607552 WJEIAUNUMSNQFR-CVDCTZTESA-N 403.482 4.082 30 50 HIEA C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc(C)cc2c1=O 1016463 KIJQTCHEPXMWNQ-UHFFFAOYSA-N 411.552 4.024 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccs1 2399142 ZQGQCCBZMXPVPL-UHFFFAOYSA-N 400.529 4.322 30 50 HIEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cccc4ccccc34)CC2)C1=O 11813107 OUIFZWNZDGLVHC-VWLOTQADSA-N 405.542 4.329 30 50 HIEA CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@H]2C=CC=C[C@@H]21 19595398 VAFWWWKBPITWEN-AZDINULQSA-N 406.493 4.415 30 50 HIEA CCOC(=O)COc1cc(Br)c(/C=N\Nc2cccc(C)c2)cc1OC 32465081 SXEZEXZGOVESRR-NHDPSOOVSA-N 421.291 4.154 30 50 HIEA O=S(=O)(N/N=C\c1cccc(OCc2cccc(Cl)c2)c1)c1ccc(F)cc1 32577644 YIHKEQBYGGMMOQ-QRVIBDJDSA-N 418.877 4.371 30 50 HIEA N#Cc1nc(-c2ccccc2)oc1N(Cc1ccco1)S(=O)(=O)c1ccccc1 1857798765 AGJVGTDSYOKUIA-UHFFFAOYSA-N 405.435 4.202 30 50 HIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 19798439 VWAJHVBNHSKGTF-YBTHPKLGSA-N 417.889 4.378 30 50 HIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 1857798945 GZCBHIPHUWEDMM-YADHBBJMSA-N 414.509 4.148 30 50 HIEA COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1cccc(C(=O)O)c1 1170273 MPPKJCKSDWDURH-UHFFFAOYSA-N 414.413 4.435 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2 2977410 OIKHTICIHGEDLI-FQEVSTJZSA-N 408.458 4.400 30 50 HIEA Cc1cc(C)nc(N/C(=N/S(=O)(=O)c2ccccc2)Nc2ccc(C(C)C)cc2)n1 18143340 VVDMNWXQIHMZKP-UHFFFAOYSA-N 423.542 4.486 30 50 HIEA C/C(=N/OC(=O)c1ccc(C)cc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100939220 GKZDMJOBRMXDFM-ZRRUGVMFSA-N 404.466 4.256 30 50 HIEA CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1 115645995 PGIVGIFOWOVINL-SFHVURJKSA-N 400.360 4.106 30 50 HIEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 1857798944 GZCBHIPHUWEDMM-VXKWHMMOSA-N 414.509 4.148 30 50 HIEA Cn1cc(CNC(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)c(-c2ccc(C#N)cc2)n1 1875258892 WBXABPDIANLLTJ-QFIPXVFZSA-N 413.525 4.294 30 50 HIEA COc1ccccc1/C(O)=N/C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1 1817365 XHPFVDKXNQLDKQ-OAQYLSRUSA-N 423.476 4.328 30 50 HIEA C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCC1 5041445 HAVNHBLLULJCDS-UHFFFAOYSA-N 414.575 4.317 30 50 HIEA O=C(/C=C/c1cccs1)c1cc(Br)ccc1OC(=O)N1CCOCC1 8433181 AFXMPUQPBNHIHU-SNAWJCMRSA-N 422.300 4.238 30 50 HIEA C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccc(OCC)cc1 17090106 RURYXSYDNQTXON-UHFFFAOYSA-N 414.575 4.461 30 50 HIEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\NCc2ccc(Cl)cc2)C1=O 100566603 SSWMJNANLIGKGH-LGMDPLHJSA-N 414.914 4.474 30 50 HIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1O 253411877 PFOFATJJBICMPP-HNIBHBHRSA-N 404.374 4.051 30 50 HIEA biogenic C#CCCC1(CCC(=O)NC2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)N=N1 2325894729 KWEITHDSUPQHAO-UHFFFAOYSA-N 402.539 4.028 30 50 HIEA C=C(Br)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2243683 BYQROHMHEGJMPD-SFHVURJKSA-N 416.271 4.277 30 50 HIEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NCC)cc1 2521716 KTBBJPAMGARJIM-BUVRLJJBSA-N 407.543 4.146 30 50 HIEA COc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1 12342845 PFJDADSLLGBQOU-MHBHXDGASA-N 421.444 4.268 30 50 HIEA COc1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)c2cc(C#N)cn2C)cc1 952974420 LQEMUMNDCZESMQ-UHFFFAOYSA-N 412.493 4.272 30 50 HIEA COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C 1157619 GLDGATYSFFXWOW-UHFFFAOYSA-N 402.406 4.474 30 50 HIEA COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 113230369 LXFSCSJMDZZGDN-UHFFFAOYSA-N 406.829 4.120 30 50 HIEA COc1cccc2cc([C@@H]3CC(c4cccc(C#N)c4)=NN3C(C)=O)c(Cl)nc12 239619502 BFBRYBJFUULORK-IBGZPJMESA-N 404.857 4.466 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccnc1 720576 RZNZSBWPPGYPJM-UHFFFAOYSA-N 403.870 4.049 30 50 HIEA COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1C(=O)O 816959 FNNYBYQFSFXPLD-UHFFFAOYSA-N 423.509 4.367 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1 2776173 HCSOTTWQJMKTSE-OAQYLSRUSA-N 409.507 4.338 30 50 HIEA Cc1cc(C)c(NC(=O)[C@@H](C)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)c(C)c1 1875252305 FOCVYBGJGGLHAI-LJQANCHMSA-N 418.541 4.161 30 50 HIEA C/C(=N\OC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1ccncc1 4651649 AQXBLQSSDLXXAX-UVHMKAGCSA-N 407.380 4.310 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)s1 5491020 IWNHQAOAVRCENC-INIZCTEOSA-N 411.870 4.283 30 50 HIEA C#CCCC1(CCC(=O)N[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)N=N1 2325886082 KMKHCFZWHREKNG-SFHVURJKSA-N 416.481 4.056 30 50 HIEA CCSc1nnc(N2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)s1 1445793 WRPXTMXNGOJXBO-CYBMUJFWSA-N 403.504 4.317 30 50 HIEA CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc(O)cc1 100559693 UTHLDCICZMTIBC-HAVVHWLPSA-N 411.874 4.360 30 50 HIEA N#C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1 428797784 FEMBCBUDTNIRMF-QGZVFWFLSA-N 412.371 4.069 30 50 HIEA C=C[C@@H](C)NC(=NCc1ccc2c(c1)CCN2C)N(C)Cc1cc2ccccc2[nH]1 2325871987 CUXLGZSASOUTJH-GOSISDBHSA-N 401.558 4.312 30 50 HIEA C=CCNC(=O)c1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 3001271 IWYKNBFWGGCVQC-UHFFFAOYSA-N 419.890 4.357 30 50 HIEA O=C(CC[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1)Nc1ccccc1F 12752808 HAWUOPIISSKHON-OAQYLSRUSA-N 408.517 4.191 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 15836835 ZRVDYOMUFRTRRN-NRFANRHFSA-N 421.428 4.341 30 50 HIEA CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 100700127 UZDJAGPVDPJXJO-UHFFFAOYSA-N 414.575 4.314 30 50 HIEA Cc1c(C(=O)N[C@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]c2c1C(=O)CCC2 1875262356 BVDHGMNJKDFGAY-CYBMUJFWSA-N 404.495 4.328 30 50 HIEA CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 4632225 MRVSGEBGDGSBOR-IBGZPJMESA-N 414.889 4.128 30 50 HIEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1Cl 5041560 JBKQPHVWGBYPBY-UHFFFAOYSA-N 405.936 4.280 30 50 HIEA COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2OC)n[nH]c1=S 16971839 UPUYRIIGRQKTGC-VXLYETTFSA-N 419.304 4.270 30 50 HIEA C=Cc1ccc(CC/N=C(/O)[C@@H](C)NC(=O)c2ccc(Br)cc2)cc1 328596391 MEONDYODNPDVPO-CQSZACIVSA-N 401.304 4.410 30 50 HIEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3scnc3c2)C1 1857723960 FAXIQMDQAYZHIB-MRXNPFEDSA-N 407.495 4.108 30 50 HIEA COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O 1282667 UTOLQRVJNWFUSN-GIJQJNRQSA-N 411.325 4.347 30 50 HIEA C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC(C)C)C1=O 2818617 FZWBEEUFTOPYHP-DHDCSXOGSA-N 410.358 4.318 30 50 HIEA C/C(=N/N=C1\NC(=O)[C@@H](Cc2ccc(Br)cc2)S1)c1ccccc1 5047984 TZBFKCQJZQMBGZ-YQODDJSKSA-N 402.317 4.003 30 50 HIEA Fc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 19882196 FELSYUPUGJRGQG-WSDLNYQXSA-N 410.718 4.393 30 50 HIEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1 101021440 NXHWNWYVROOPAI-HYBGDYFVSA-N 406.869 4.060 30 50 HIEA O=[N+]([O-])c1ccc(O)c(N=Cc2ccc(C=Nc3cc([N+](=O)[O-])ccc3O)cc2)c1 254506121 KQNVPCLMARLCKC-UHFFFAOYSA-N 406.354 4.415 30 50 HIEA CNS(=O)(=O)c1cc(N=C(O)c2ccccc2Oc2ccccc2)ccc1F 328592536 PXZCFRRGJKSSHY-UHFFFAOYSA-N 400.431 4.162 30 50 HIEA CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 2362090 OXSRVGTVCROOLL-UHFFFAOYSA-N 400.525 4.175 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 5595917 PCYISRJYFQJHBD-IEBWSBKVSA-N 415.848 4.236 30 50 HIEA O=C(O)c1cccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 9357668 GSXZUOGRZUOTKB-BHGWPJFGSA-N 419.462 4.177 30 50 HIEA N#CC[C@H](CC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccccc1 225413592 NINTXUMZZARCEJ-HXUWFJFHSA-N 404.510 4.473 30 50 HIEA Cc1cccnc1C1(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)CC1 1875260710 CSCAMURIYLOHHT-UHFFFAOYSA-N 422.960 4.370 30 50 HIEA C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 716141 VVXYBKMZJINYBY-CYBMUJFWSA-N 420.600 4.450 30 50 HIEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cccc4ccccc34)CC2)C1=O 11813109 OUIFZWNZDGLVHC-RUZDIDTESA-N 405.542 4.329 30 50 HIEA CN(Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCCN(Cc2ccccc2F)C1 20598890 MGGROYNCQQNYRE-IBGZPJMESA-N 400.563 4.106 30 50 HIEA CCc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 32575552 WYSCRHKBLDDWKG-JJFYIABZSA-N 423.325 4.258 30 50 HIEA CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 96019756 WSLKSEYBXLFYTN-UHFFFAOYSA-N 424.611 4.083 30 50 HIEA biogenic C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O 1506412766 OKSBZMRBMFUWQD-QZTJIDSGSA-N 402.494 4.092 30 50 HIEA O=C1SC(SCc2ccccc2)=N/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 4953695 YXZNJKGGOILKAG-MLPAPPSSSA-N 400.437 4.227 30 50 HIEA C#CCN(C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1)C1CCCCC1 11840780 KIMOMZFKEDAJRN-XMMPIXPASA-N 412.599 4.175 30 50 HIEA COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O 17835374 CPHZVLHSTZSKKX-JOCHJYFZSA-N 415.445 4.492 30 50 HIEA biogenic,in-vitro CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cc([N+](=O)[O-])ccc1O 19461091 JTUUCCVYIDSCRW-TZIWHRDSSA-N 416.433 4.343 30 50 HIEA CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12 2542910 JTJFFHAYNYHHAJ-MFKUBSTISA-N 421.522 4.276 30 50 HIEA N#Cc1cnc2cnccc2c1N[C@@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1 1875393726 MFBYQZGPAKKFOY-OAHLLOKOSA-N 402.408 4.070 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3[C@@H](C[C@H]2OCc2ccccc2)C3(C)C)cc1 71786519 SDYZKGPUWBOQGU-TXJCRYKDSA-N 412.555 4.281 30 50 HIEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1OC 6819528 LWWDEZFVXQNFRJ-CJNGLKHVSA-N 411.885 4.362 30 50 HIEA CC(C)(O)C#Cc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)cc1 12585175 FCDXKRGBNWQIAK-UHFFFAOYSA-N 405.582 4.406 30 50 HIEA C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 1623331662 CFSAYQVTXBMPRF-IBGZPJMESA-N 405.351 4.061 30 50 HIEA Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3ccc(C(F)(F)F)cc3)o2)cc1 1875389362 MEYWJLMNFUXGJF-QGZVFWFLSA-N 414.387 4.378 30 50 HIEA COc1cc(/C=N/n2c(S)nnc2-c2cccnc2)ccc1OCc1ccccc1 1295086 XGGWVXHPUUDOEO-ZMOGYAJESA-N 417.494 4.099 30 50 HIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 5446518 ABKKUHDTTVTTBA-IBGZPJMESA-N 406.825 4.224 30 50 HIEA CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccncc1 5931398 BXJNJJCREKDEQP-BLLLJJGKSA-N 410.543 4.256 30 50 HIEA N#Cc1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CC[C@H](c1ccccc1)C2 17087397 JWNVSQZZZYZRNF-JQHSSLGASA-N 406.507 4.498 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccnc1 1125068 OBTNTHRXPITLHO-FDDCHVKYSA-N 418.493 4.015 30 50 HIEA Oc1ccc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19594645 DEPNLGZHDYFRHI-BUVRLJJBSA-N 424.342 4.460 30 50 HIEA COc1ccc(/C=N/n2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1OC 719398 QEOWRGVRLAUYCM-WYMPLXKRSA-N 405.479 4.333 30 50 HIEA C=CCc1ccc(OCCOc2ccccc2/C=C2\SC(=O)NC2=O)c(OC)c1 15800588 FSDFMAAANSLIOK-ZHZULCJRSA-N 411.479 4.205 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(N(C)C)cc1 19811156 CHEBPMJXKFXPAR-AOMKIAJQSA-N 422.550 4.349 30 50 HIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(Cl)cccc1Cl 625999 VWNQWGYOXPKGQV-MRXNPFEDSA-N 410.297 4.484 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(SC)cc2)c1 4914224 NSNCAJATQHFLEJ-DNVCBOLYSA-N 423.534 4.430 30 50 HIEA N/C(=N/c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCCO2 19859349 YYGNKLXGBGTDHA-UHFFFAOYSA-N 421.404 4.053 30 50 HIEA N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(c2ccccc2F)CC1 1775975676 JYULNFSOMAYEQR-ROUUACIJSA-N 406.436 4.422 30 50 HIEA CC1(C)CC(=O)C=C(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)O1 12298912 QTPGAFGFXXYABG-QHCPKHFHSA-N 418.468 4.433 30 50 HIEA CC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@H]1c1ccco1 16676387 PHIITOSAVAFUIN-INIZCTEOSA-N 423.450 4.483 30 50 HIEA Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)c1nc(COCC(F)(F)C(F)F)no1 445756738 FPHKHYYAWKFZFZ-SSDOTTSWSA-N 418.313 4.014 30 50 HIEA C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(OCCCC)cc1 4755590 OONIXYMLVFYTBL-PXHMOYOXSA-N 404.510 4.495 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1cc(OC)cc(OC)c1 170618963 ITUJWNKISUIQGX-OFNKIYASSA-N 410.466 4.032 30 50 HIEA C#CCCC1(CCC(=O)N(C)C2([C@@H]3CCCCN3C(=O)OC(C)(C)C)CC2)N=N1 2325894995 JBPUDLLJZQIQLY-KRWDZBQOSA-N 402.539 4.123 30 50 HIEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OCC 710358 GMVAOABSCANYMQ-UHFFFAOYSA-N 406.558 4.021 30 50 HIEA CCOc1ccc(Br)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 936900 OOGLOENQRAUVGN-QGZVFWFLSA-N 417.307 4.097 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1CC2 4957022 BJIZUXWOJCFDQX-BUSFYLHUSA-N 405.454 4.420 30 50 HIEA C[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl 4985877 HAUCRSAQCWMFNW-JTQLQIEISA-N 401.677 4.472 30 50 HIEA Cc1cccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1 19805296 RWFIDRFAOBONIX-UHFFFAOYSA-N 405.508 4.175 30 50 HIEA Cc1ccc(S(=O)(=O)NN=C[C@]23[C@H]4c5ccccc5[C@@H]2[C@@H]3c2ccccc24)cc1 257355761 COUAMXYFPQBXNB-SSRSHJHVSA-N 400.503 4.286 30 50 HIEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(Cl)cc1 5864552 ZMYPFBCXMULJNO-AWEZNQCLSA-N 401.919 4.346 30 50 HIEA C=C(C)CC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C 14535391 LJVOYJAIDNCNPP-FQEVSTJZSA-N 412.578 4.081 30 50 HIEA CC(C)(C)c1cc(Br)cc(/C=N/N2C(=O)c3ccccc3C2=O)c1O 676048 IXTKLHUISWZESV-UFFVCSGVSA-N 401.260 4.082 30 50 HIEA C=C(Cl)Cn1c(=O)c(CNC[C@H]2C[C@@H]3C=C[C@H]2C3)cc2cc(OC)c(OC)cc21 12159687 GAYTVESVJGHCBS-SOLBZPMBSA-N 414.933 4.073 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc([N+](=O)[O-])c(C)s1 19757730 XLNGUSVTMLHBHY-SFHVURJKSA-N 404.488 4.132 30 50 HIEA COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OC 217755099 KDMIUDAFVXHZSX-CQSZACIVSA-N 410.422 4.022 30 50 HIEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1c[nH]c2ccccc12 729386 ONOKTFYAQLOIIC-ZTHZXAOBSA-N 401.466 4.399 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2cccc(Cl)c2)cc1 8915048 ICZSWLAYMTUNRM-INIZCTEOSA-N 411.870 4.283 30 50 HIEA Cc1ccc(CN2CCC(CN(C)Cc3ccc(C#CC(C)(C)O)s3)CC2)o1 12454657 SNMVDMXSLWXSLG-UHFFFAOYSA-N 400.588 4.116 30 50 HIEA COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 19827940 LTLIITILUZOBEW-XMMPIXPASA-N 417.505 4.449 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 20119910 YLKOFOZCYJQTJM-JOCHJYFZSA-N 422.525 4.005 30 50 HIEA Cc1cc(C)c(C#N)c(SC[C@@H](O)C[S@](=O)c2ccc(C(C)(C)C)cc2)n1 4978410 FLRDSWCWZAJOGJ-XGCWNURASA-N 402.585 4.128 30 50 HIEA C=CCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 14991407 IEGNKLBRJYUIEL-UHFFFAOYSA-N 419.485 4.421 30 50 HIEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 3663488 UBPJWXLHWUNRGZ-FQEVSTJZSA-N 406.457 4.170 30 50 HIEA CCOc1ccc(Br)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 936899 OOGLOENQRAUVGN-KRWDZBQOSA-N 417.307 4.097 30 50 HIEA COc1cc([C@H]2NC(=O)N(CCc3ccccc3)C(C)=C2C(C)=O)c(Cl)cc1O 1127037 MGMUAXBOXBURKQ-OAQYLSRUSA-N 414.889 4.226 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1 1152182 MWBNJMBCCPNSTN-HJPURHCSSA-N 421.468 4.369 30 50 HIEA CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 4915193 AXPPOSDLYTYXHI-PKOBYXMFSA-N 421.493 4.107 30 50 HIEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1F 6166199 PBGNYMALTVTOHS-DJKKODMXSA-N 407.268 4.400 30 50 HIEA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C#Cc2ccccc2)CC1 11842933 GAMAMJDTFDLZMT-UHFFFAOYSA-N 403.522 4.233 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CCC2 1176597 HUAMJDVIJCKOHL-JOCHJYFZSA-N 403.482 4.005 30 50 HIEA CCSc1nnc(N2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)s1 1445794 WRPXTMXNGOJXBO-ZDUSSCGKSA-N 403.504 4.317 30 50 HIEA C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1C 5068246 LTDZDXJNOBBTLN-OAQYLSRUSA-N 407.539 4.300 30 50 HIEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(c2ccccc2F)CC1 1775975288 GPKSKPMWXINDCL-MSOLQXFVSA-N 406.436 4.422 30 50 HIEA C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2ncnn21 4736953 HSAKCCCIDBNIFQ-NRFANRHFSA-N 401.470 4.079 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)C1CCCCC1 4980148 PSXFPCYKYRSGCV-BFTVFPACSA-N 417.491 4.308 30 50 HIEA CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 226518467 WVSDPBMRQIYJFH-GBESFXJTSA-N 424.545 4.364 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 95170310 GZDKAOSNUQSMQD-JOCHJYFZSA-N 415.493 4.169 30 50 HIEA CCOC(=O)c1sc(NC(=O)c2ccc(OC(F)F)c(OCC)c2)c(C#N)c1C 2793568 JAXKPUYEDKFNOC-UHFFFAOYSA-N 424.425 4.357 30 50 HIEA CCS(=O)(=O)CCOS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 2904472 FHXAUYCLZFXVNI-UHFFFAOYSA-N 404.594 4.197 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(SC)cc2)cc1OC 4914343 KHSWXJNFRHQXBI-SJLPKXTDSA-N 423.534 4.430 30 50 HIEA C/C(=N\N=C1/NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(F)cc1 5725219 HNESGQHNJDYMTJ-FVWOBLMASA-N 409.408 4.399 30 50 HIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1C 17781069 MAHDMKNYWUHQLX-JOCHJYFZSA-N 423.509 4.399 30 50 HIEA CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 19883221 QEKGTDJEAFJOPR-QFIPXVFZSA-N 406.526 4.340 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 19907280 KHAISCFGBMCSKS-UZUQRXQVSA-N 421.468 4.369 30 50 HIEA O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218065725 WQGWGCKNLMFNTH-XXZGICNZSA-N 419.820 4.498 30 50 HIEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC 625714 VJUAZDSCBABZPH-GAJHUEQPSA-N 403.478 4.230 30 50 HIEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1=O 11788293 FRWOHJCSPZUJNA-OAQYLSRUSA-N 423.479 4.194 30 50 HIEA OC(C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1)=Nc1ccccc1 328603130 DXEDACOKBJKFSL-LAUBAEHRSA-N 408.433 4.334 30 50 HIEA C=C(C)Cn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCC3 2849344 AHRUGJHSXLKFRP-UHFFFAOYSA-N 411.552 4.254 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(SC)cc2)cc1OC 4914333 KHSWXJNFRHQXBI-AEFFLSMTSA-N 423.534 4.430 30 50 HIEA O=[N+]([O-])c1ccccc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328604838 LINCVPVAHHPAAK-PZJWPPBQSA-N 406.442 4.074 30 50 HIEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 5446517 ABKKUHDTTVTTBA-LJQANCHMSA-N 406.825 4.224 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1F 16805573 SCLUCAMGUVPXRP-OAQYLSRUSA-N 420.415 4.447 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 19907419 GBLXGHIVLSYURK-WZONZLPQSA-N 403.478 4.230 30 50 HIEA Oc1ccc(Br)cc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1 239038662 DQGQUFXUPBRPLW-UHFFFAOYSA-N 409.696 4.238 30 50 HIEA CSc1ccccc1N=C(O)CN(C)C(=O)[C@H]1CCO[C@@H]1c1ccnn1C(C)C 328604250 JDMGRVZKKVLMMC-YWZLYKJASA-N 416.547 4.010 30 50 HIEA N#Cc1ccccc1-c1ccc(COC(=O)CNC(=O)c2cc3ccccc3[nH]2)cc1 745641285 BWPWPVRNVIAZMR-UHFFFAOYSA-N 409.445 4.180 30 50 HIEA CCOC(=O)COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Cl 1154776 NZLNZKFYAYVLKJ-UHFFFAOYSA-N 405.233 4.398 30 50 HIEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1 12111891 BRLUHMBELPBVAK-ZDUSSCGKSA-N 408.857 4.048 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1 18038122 PVLLDEDDKKSLRF-TVXVBNPNSA-N 419.477 4.310 30 50 HIEA CSc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 685948 XOBLETJKANKEKS-OAQYLSRUSA-N 405.523 4.410 30 50 HIEA COc1ccccc1N1CCN(/N=C/c2ccc(OCc3ccccc3)cc2)CC1 4172144 HYFQULABIWLJIC-LGUFXXKBSA-N 401.510 4.430 30 50 HIEA CC(C)Oc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 4987386 BZTIAGUTAUZHHW-MJGOQNOKSA-N 419.477 4.207 30 50 HIEA Cc1ccc(CN2CC[C@@H](CN(C)C(=O)CSCc3ccc(C#N)cc3)C2)s1 328591716 YUSPXIPLOWRWGG-FQEVSTJZSA-N 413.612 4.142 30 50 HIEA Cn1nc(C(=O)Nc2c(F)c(F)c(Br)c(F)c2F)cc1C(F)(F)F 2779115 VPBKAFATIQSHIE-UHFFFAOYSA-N 420.082 4.010 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccco1 20166772 DMXJEYXUFMKXIL-OAQYLSRUSA-N 410.514 4.207 30 50 HIEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCCC[C@H]3C)nc2c1=O 72462530 GKEDEBTWWSAZSK-OAHLLOKOSA-N 410.905 4.017 30 50 HIEA COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccn1C)C3=O 253406585 JBTGZRSYYALCOT-SYERDGIWSA-N 401.418 4.091 30 50 HIEA biogenic C=CCOc1ccccc1CN1CCC(O)(Cc2cc(-c3ccccc3)no2)CC1 12752882 PMAHUWQSIPLSJO-UHFFFAOYSA-N 404.510 4.476 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1 20562215 SXWUOOHQVKUVBH-MWTRTKDXSA-N 422.550 4.349 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc(F)c1 100191117 RXJZVDFJMZDPGF-ZVQQDINOSA-N 422.500 4.145 30 50 HIEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC[C@@H](CC(=O)OC(C)C)C1 170596668 ITTYZARZFWMUKB-HNNXBMFYSA-N 413.436 4.464 30 50 HIEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1cccc(OC(F)F)c1 328604288 JGLWZLQKGCEYBS-LJHODMEESA-N 423.460 4.316 30 50 HIEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)cc2OC)C1=O 872454 JXVIRBFRUFJKSO-PDGQHHTCSA-N 411.479 4.247 30 50 HIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 19884960 VYYMIPZGFDJCFS-LJQANCHMSA-N 416.880 4.009 30 50 HIEA C[C@@H](C#N)CSc1ccccc1NC(=O)N1CCN([C@H](C)C(F)(F)F)CC1 428878839 BZLUCEHMMORZET-UONOGXRCSA-N 400.470 4.039 30 50 HIEA C#CCCC1(CCNC(=O)C[C@H](NC(=O)OC(C)(C)C)c2ccc(C)c(C)c2)N=N1 2325899957 GHPMZPWNUNCPMK-IBGZPJMESA-N 412.534 4.341 30 50 HIEA COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)cc1 1152208 BOOYYLDEOYEXPR-GZIVZEMBSA-N 421.682 4.164 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 2055486 KBJMELLKXXIOLC-SFHVURJKSA-N 402.288 4.146 30 50 HIEA O=[N+]([O-])c1ccc2c(c1)[C@H](C#Cc1ccccc1)[C@H]1CCCC[C@]1(N1CCOCC1)O2 19770719 SKBBHBNUUXAXJS-PWWKTKHKSA-N 418.493 4.341 30 50 HIEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1cccc(O)c1 328604346 JLIVWMHKIAOICL-VPKVUBIPSA-N 407.470 4.382 30 50 HIEA N#Cc1cnc2cnccc2c1N[C@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1 1875393725 MFBYQZGPAKKFOY-HNNXBMFYSA-N 402.408 4.070 30 50 HIEA N#Cc1c(NC(=O)[C@@H]2CC(c3c(F)cccc3Cl)=NO2)sc2c1CCCC2 4504780 AJZJGMLKRGUNOG-HNNXBMFYSA-N 403.866 4.423 30 50 HIEA COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 15769357 INFVASQBBBGCDD-NRFANRHFSA-N 419.408 4.323 30 50 HIEA COC(=O)c1sc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C 2218573 JCIUNYKFCYFFQV-UHFFFAOYSA-N 411.395 4.135 30 50 HIEA COc1ccccc1[C@H](C)/N=C(/O)Cn1c(=O)oc2ccc(Br)c(C)c21 328593666 VNZPELBCBKRHAZ-LBPRGKRZSA-N 419.275 4.392 30 50 HIEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 677299 UIWPZGOXFIUCAR-HSZRJFAPSA-N 423.509 4.456 30 50 HIEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 6819516 XCUAMRSWBNLVNZ-RDJZCZTQSA-N 409.869 4.131 30 50 HIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)cc1O 253407902 KHBZOUWYGGAQKS-VAODSVERSA-N 404.374 4.051 30 50 HIEA biogenic CC(=O)c1cccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 2312781 VHVHTCWCCSIRMZ-CYBMUJFWSA-N 409.204 4.022 30 50 HIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 2761194 HJVJLIKZXOIBIS-HNNXBMFYSA-N 410.297 4.484 30 50 HIEA CCCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1csc(C)c1 6400248 SZVHVVPSDGFSOX-UHFFFAOYSA-N 403.558 4.389 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 4986699 RAUCGKCPWJOWJA-CXAGYDPISA-N 411.885 4.362 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 19770439 BHFJGTSHHZWYLB-MBSDFSHPSA-N 403.478 4.317 30 50 HIEA N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976775 USIVXWQOHXGDAD-VQTJNVASSA-N 406.436 4.422 30 50 HIEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1 1219738 ILOJOZRNGPJRRN-INIZCTEOSA-N 406.316 4.103 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1 2872907 CXNXLDJVQCSESS-UHFFFAOYSA-N 409.471 4.079 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 5727964 VGJRRHQWCQXACQ-NRFANRHFSA-N 405.473 4.463 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2 5918450 PFXLFPKEGJFYHS-JOCHJYFZSA-N 406.457 4.441 30 50 HIEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCCCCC3)nc2c1=O 72410358 ZRFJCHQKFJSUKX-UHFFFAOYSA-N 410.905 4.019 30 50 HIEA CCCCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 239434075 YYPIXZMSBXDHKL-BZRIBIQUSA-N 404.470 4.374 30 50 HIEA O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1 6059940 QRXNJFPODHRXHP-RQZCQDPDSA-N 404.249 4.161 30 50 HIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)cc(OC)c1OC 9109265 RSIGBEFKPVEGFR-ZVBGSRNCSA-N 422.869 4.308 30 50 HIEA C[C@H](C#N)CSc1ccccc1NC(=O)CN[C@]1(CO)C[C@H](C)CC(C)(C)C1 239869300 CYAUFBFVVKTCCG-DRSNIGMVSA-N 403.592 4.044 30 50 HIEA C=CCN1C(=O)[C@@H](Cc2ccccc2C)S/C1=N/N=C/c1ccc(OC)c(OC)c1 5048313 MRWHCGTZQWTARJ-ARGSHCIWSA-N 423.538 4.075 30 50 HIEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1 107916313 NXHWNWYVROOPAI-KEWMMQSOSA-N 406.869 4.060 30 50 HIEA CC(C)[C@H](/N=C(/O)c1ccccc1Cl)/C(O)=N/Cc1c2c(nn1C)CCCC2 328594196 YLNMPVFYHIVSTC-IBGZPJMESA-N 402.926 4.438 30 50 HIEA COc1ccc(C(=O)/C=C/Nc2ccc(I)cc2)cc1OC 662323 BJASLAIWTRTCIG-MDZDMXLPSA-N 409.223 4.117 30 50 HIEA CC(C)(O)C#Cc1ccc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)s1 55042570 GLHGPYNRPFZUMK-INIZCTEOSA-N 411.596 4.239 30 50 HIEA Cc1ccc(S(=O)(=O)ON=[S@](=O)(Nc2ccccc2)c2ccc(C)cc2)cc1 101013369 YVSUATADVZHKAV-HHHXNRCGSA-N 416.524 4.478 30 50 HIEA CSc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 5130433 XOBLETJKANKEKS-NRFANRHFSA-N 405.523 4.410 30 50 HIEA C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 12343686 GLHXGGAMAWETBP-LDADJPATSA-N 412.442 4.066 30 50 HIEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O 1149669 HKDPTOWTXBDVGT-DEDYPNTBSA-N 411.454 4.473 30 50 HIEA COc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc(Br)c1O 1478880 DYERTNZATLEXPF-DJKKODMXSA-N 419.304 4.275 30 50 HIEA O=C(Nc1ccc(Cl)cn1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F 136951642 IOVOSHJOQDKXKY-UHFFFAOYSA-N 406.588 4.005 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nc2sc(CC)cc2c1=O 909623 KJEBGDKQNQTFMI-UHFFFAOYSA-N 400.525 4.190 30 50 HIEA COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(F)cc1 7712390 AYCZBSLKUWKTMP-DJKKODMXSA-N 407.268 4.026 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(F)cc1 20135337 GCRXRBCWOIEFIL-FQEVSTJZSA-N 414.477 4.037 30 50 HIEA COc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1 238937419 VFLACYBMNGYBML-UHFFFAOYSA-N 422.754 4.263 30 50 HIEA N#Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)sc2c1CCCC2 888204 WLRXZVYMWOSZKS-UHFFFAOYSA-N 410.524 4.203 30 50 HIEA Cc1ccc(/N=C2\NC(=O)C[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 18119249 GWJXTROYXMNWOY-HNNXBMFYSA-N 407.417 4.262 30 50 HIEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 19883223 QEKGTDJEAFJOPR-JOCHJYFZSA-N 406.526 4.340 30 50 HIEA N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H](c1cccs1)N1CCOCC1 1775977293 XVGJIKBCWKCSDU-MEQKGCOVSA-N 424.501 4.403 30 50 HIEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)ccc2O1 4014746 ILTGJUUOUMYSPI-XCLFUZPHSA-N 421.474 4.443 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 5596039 YPCGKWCFZOJWOM-QGZVFWFLSA-N 409.804 4.052 30 50 HIEA C#CCN(Cc1ccco1)C1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 23129347 ITLNCMUWDKNYEY-UHFFFAOYSA-N 405.542 4.056 30 50 HIEA Cc1cc2c(cc1N=C(O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1)OCO2 328606363 RHBAAVSCIKYXKA-JTSKRJEESA-N 405.454 4.334 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 4189107 XRRLYOGTZUVJFH-YIILKADPSA-N 421.453 4.134 30 50 HIEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 215039512 MMPNKHYPAHSMHD-HKUYNNGSSA-N 404.514 4.390 30 50 HIEA N#Cc1cccc(N=C(O)N2CCC[C@@H](c3nn(-c4ccccc4)cc3C(=N)O)C2)c1 328602391 BOGCQJVOCNTGJE-QGZVFWFLSA-N 414.469 4.052 30 50 HIEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1 4986707 CCJKGTDWFVFPGB-DYVFJYSZSA-N 411.885 4.362 30 50 HIEA N#Cc1cc2c(cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)OCO2 1421128 PKXQHESXTSJIAN-UHFFFAOYSA-N 405.646 4.048 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccccc1 2860409 MJMBSCGDYKJDAF-UHFFFAOYSA-N 422.510 4.039 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 4728224 ZMPGILGSMDMTDK-VGSWGCGISA-N 418.449 4.129 30 50 HIEA Cc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 15856635 CPCOKAFJUKNION-SEYXRHQNSA-N 422.510 4.011 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc(C)c(C)c2c1=O 784817 SNHMKESQACFFID-UHFFFAOYSA-N 415.540 4.000 30 50 HIEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1C 13208784 MAHDMKNYWUHQLX-QFIPXVFZSA-N 423.509 4.399 30 50 HIEA O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1 104203326 YFJVWMHUPRGIQU-KTKRTIGZSA-N 419.915 4.406 30 50 HIEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C[C@@H]1CCCO1)c1ccnc2ccccc12 252504745 FIMKMPPZIRPLIB-ICVGWCJUSA-N 406.526 4.285 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 1062896 REFXNPCYFLRUJG-AUSIDOKSSA-N 402.494 4.395 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 2057146 RVVZCQCPKGTXRR-IBGZPJMESA-N 403.906 4.134 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(OC)c2)cc1 5445725 FMGWXPOAWWMZAA-QFIPXVFZSA-N 415.445 4.487 30 50 HIEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 18207919 MUPYKIHCSRDTRG-HXUWFJFHSA-N 406.388 4.138 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1 19732945 CMICAABVDWCZDJ-QGZVFWFLSA-N 410.333 4.350 30 50 HIEA COc1cccc2c1CC/C(=C\c1cn(-c3ccccc3Br)nn1)C2=O 2325776402 IGIPBWNGBNYXHF-ACCUITESSA-N 410.271 4.251 30 50 HIEA N#Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(Br)cn3)cc2)cc1 703883 PCGSHAWUKHKLEJ-UHFFFAOYSA-N 408.255 4.400 30 50 HIEA O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc(Cl)c1Cl 11565508 ZHJCZYGSWJMJML-UMXKZIAQSA-N 423.281 4.066 30 50 HIEA C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 12343880 LWAANLWDTJVACA-ODLFYWEKSA-N 411.504 4.382 30 50 HIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 19882649 AZKNGFIAYXNBGA-GOSISDBHSA-N 419.308 4.133 30 50 HIEA CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)N(CC)CC)c1 100857716 NPDBUIOEWWXZDW-UHFFFAOYSA-O 404.619 4.493 30 50 HIEA CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499376 FRVKEWVTLSYVMG-WMKCBMJZSA-N 419.562 4.087 30 50 HIEA biogenic COc1ccc(/C(O)=N/C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccccc3)N2)cc1 1790350 PAGYBILODYZFBO-JOCHJYFZSA-N 423.476 4.328 30 50 HIEA CCc1c(C)sc(NC(=O)[C@@]2(C)CC2(Br)Br)c1C#N 2103111 BIMPSLGNWGEOPZ-GFCCVEGCSA-N 406.143 4.325 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C2\[C@H](C)CC[C@]3(O)[C@H](C)CC[C@@H](C(C)C)[C@H]23)cc1 253407266 VUGGHMZYUWKQCY-KBECSNENSA-N 406.592 4.109 30 50 HIEA O=S(=O)(N/N=C/c1ccc(OCc2ccccc2)c(Cl)c1)c1ccccc1 1177815 WKCFZIKZOQXYMO-HYARGMPZSA-N 400.887 4.231 30 50 HIEA Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 9318967 XDKXBRORFJOYCM-OAHLLOKOSA-N 418.316 4.005 30 50 HIEA COc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C#N)cc1 239432985 XBAKCWBZIKJPHO-KODHJQJWSA-N 408.479 4.065 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 17147129 CIXXBWPOZSPDMG-HXUWFJFHSA-N 415.405 4.081 30 50 HIEA O=C1C[C@@H](c2ccc(F)c(F)c2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218532531 VMYBNVDLJXMKKB-CPIUSTHESA-N 405.356 4.417 30 50 HIEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 814114 LGPOVHSMRMOZCI-NRFANRHFSA-N 405.473 4.463 30 50 HIEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 19798062 UVTXOCAYKFCUOR-NRFANRHFSA-N 410.470 4.439 30 50 HIEA CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4189605 LGTHLNMURRWVPX-XDCJIHQESA-N 406.482 4.316 30 50 HIEA C#Cc1ccc(CN(CCOC)CC2CCN(Cc3ccccc3OC)CC2)cc1 11754157 ZWYSTBZNFMPVTG-UHFFFAOYSA-N 406.570 4.037 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 19770230 XKYPLGHGIXQHAK-LAUBAEHRSA-N 413.489 4.152 30 50 HIEA COC(=O)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F 100046068 OVAULROCPRKKJF-LURJTMIESA-N 422.093 4.277 30 50 HIEA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(Cc2ccccc2)CC1 252693810 FQUGTMQIPAOEGK-OHUMUTJISA-N 423.597 4.468 30 50 HIEA biogenic OCC#Cc1csc(CN2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1 1704308810 LAYCWQHMBYEOMS-RUZDIDTESA-N 415.562 4.029 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nnc1-c1ccco1 2415025 OQJAQDXQZSXUBL-UHFFFAOYSA-N 411.531 4.301 30 50 HIEA COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)no2)cc1OC 4880934 XVDUYOGBHGLPQF-UHFFFAOYSA-N 409.467 4.423 30 50 HIEA COc1ccc([C@@](C#N)(CCCNC[C@H]2COc3ccccc3O2)C(C)C)cc1OC 5614021 YHSPQGOSGCYPER-NBGIEHNGSA-N 424.541 4.331 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 2779953 LYEGTOFGVRUPNZ-FQEVSTJZSA-N 415.555 4.293 30 50 HIEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc4ccccc34)S2)cc1 4159525 QKTWHZITWRSBSM-MNQDVBFDSA-N 402.523 4.070 30 50 HIEA O=[N+]([O-])c1ccccc1N/N=C(\C=N\Nc1ccccc1[N+](=O)[O-])c1ccccc1 4964256 DBXDYRSZRDABEM-CIQFFKNSSA-N 404.386 4.417 30 50 HIEA CC1(C(=O)NCc2ccc(OCC#N)cc2)CCN(c2ccc(Cl)cc2C#N)CC1 804342044 SZNAVOPAFNCWSM-UHFFFAOYSA-N 422.916 4.037 30 50 HIEA COc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2OC)=C(Cl)C1=O 1605166 FMMAUQCYFYYBOR-UHFFFAOYSA-N 419.264 4.280 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 2757854 FYAQDBGFTVBLGE-QHCPKHFHSA-N 421.468 4.416 30 50 HIEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)no1 8996502 CGWURMMFSNXJPY-MRXNPFEDSA-N 400.843 4.481 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 19624801 HCSHYXMJDOYAPH-AUSIDOKSSA-N 402.494 4.396 30 50 HIEA COc1ccccc1NC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@@H]1c1ccco1 859152 BWLBGNRSXFSEMA-QGZVFWFLSA-N 406.467 4.274 30 50 HIEA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 12430958 AMFRTTGSVWNKSQ-HHHXNRCGSA-N 419.565 4.197 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 19771517 VEMJXTVEBYZPSM-OAQYLSRUSA-N 410.489 4.054 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)ccc2OC)C[C@@H]1c1cccc(OC)c1 225509379 GLUPCKMNGBAEEO-OFNKIYASSA-N 410.466 4.032 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC 2063595 FVRSFIMETMJNLJ-NRFANRHFSA-N 413.514 4.261 30 50 HIEA CC(=O)N(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1 4725431 PBZDMPSPBBZJBC-UHFFFAOYSA-N 410.420 4.094 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 19774612 SSZYHSHBAAXNBH-KXBFYZLASA-N 401.528 4.074 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 19770273 JIAZCSREDLLJMN-VFNWGFHPSA-N 413.489 4.152 30 50 HIEA COc1ccc(Cl)cc1C(=O)N1CCN([C@@H](C#N)c2cccc(Cl)c2)CC1 473568606 FHRXQTWZWYAITK-SFHVURJKSA-N 404.297 4.025 30 50 HIEA C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2OC)SC1=S 15016609 ZGBPNYNGMFGXSC-WDZFZDKYSA-N 404.738 4.498 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccs1 20133147 IWTRTIVWWNAGIJ-FQEVSTJZSA-N 424.522 4.414 30 50 HIEA C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 716140 VVXYBKMZJINYBY-ZDUSSCGKSA-N 420.600 4.450 30 50 HIEA CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)NC2(C(F)(F)F)C(F)(F)F 1126189 GSNIWPHMLYMKEA-UHFFFAOYSA-N 421.341 4.113 30 50 HIEA O=C(NC[C@H]1CCCN(CC#Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 12200346 ATZDFBVBULQFGE-LJQANCHMSA-N 400.444 4.199 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 19938550 YVPAZTQTPFFWQI-GOSISDBHSA-N 418.946 4.322 30 50 HIEA C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C1 245053453 OVHBEHWVZLGXJN-MJGOQNOKSA-N 400.482 4.217 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1 19770279 QDOHZHBCRIYWGA-OSPHWJPCSA-N 418.493 4.015 30 50 HIEA CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 2863668 VMPPTVBGSWERLM-FQEVSTJZSA-N 424.419 4.032 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccs2)s1 6460032 DLBXTRPLFPABMA-MRXNPFEDSA-N 423.475 4.437 30 50 HIEA O=C(NC[C@@H]1CCCN(CC#Cc2ccccc2)C1)c1cccc(C(F)(F)F)c1 12200337 ATZDFBVBULQFGE-IBGZPJMESA-N 400.444 4.199 30 50 HIEA FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(I)C(F)(F)F 79741478 WXGLHUFWWLOFCN-YFKPBYRVSA-N 411.936 4.414 30 50 HIEA in-vitro O=C(C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)ccc1Cl 5649191 SRUGNZWTCFYHNY-CQSZACIVSA-N 413.330 4.230 30 50 HIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 217621169 LAKPENBSUOFOJZ-VFAFIFLJSA-N 414.413 4.458 30 50 HIEA biogenic Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1[N+](=O)[O-])cn2Cc1ccccc1 4543004 OYDSJMFJEANGFT-UHFFFAOYSA-N 400.458 4.385 30 50 HIEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1Cl 1478734 AQOBGYNEPMMOPE-QGMBQPNBSA-N 409.696 4.238 30 50 HIEA CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 4914206 YCVFPGYTNBGJNI-HNAYVOBHSA-N 421.493 4.107 30 50 HIEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)c1 4916399 YEUYCNSFDGJIQW-GUYCJALGSA-N 411.885 4.362 30 50 HIEA C=C(Cl)COc1nc2cc(SC)ccc2cc1CNCCCn1ccnc1 43056833 BDNSFOMWGMPCJO-UHFFFAOYSA-N 402.951 4.464 30 50 HIEA N#Cc1nc2c(-c3nc4ccccc4s3)c(N)n(CCc3ccccc3)c2nc1C#N 729960 YWVWOCCKNDZPSU-UHFFFAOYSA-N 421.489 4.276 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccs1 2378254 CKDCVOSALLTSDO-UHFFFAOYSA-N 400.529 4.322 30 50 HIEA C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(Br)cc1 2853648 QFDDFSQHDMWUPN-UHFFFAOYSA-N 421.364 4.045 30 50 HIEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 2859001 WQFGFAVGNBKFSU-UHFFFAOYSA-N 408.527 4.184 30 50 HIEA C=CCOc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 4593337 OPUNSNHLLOEPNQ-RBBKRZOGSA-N 416.521 4.445 30 50 HIEA CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3Cl)S2)cc1 12843816 WJZBJGAIQHLMNQ-RSFOSLOZSA-N 421.353 4.224 30 50 HIEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)cc1 263585622 KUNIPLHOIJFHHR-VXIUPONVSA-N 416.385 4.123 30 50 HIEA biogenic CSc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 4951373 KYPNACKFZGOYQR-OAQYLSRUSA-N 405.523 4.410 30 50 HIEA CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@@H]2C=CC=C[C@H]21 19595399 VAFWWWKBPITWEN-SBSGUARVSA-N 406.493 4.415 30 50 HIEA C=CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1 2073805 AVHKAPNQTJIMCD-NRFANRHFSA-N 420.494 4.269 30 50 HIEA COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 20109895 AYTLOUCUVUTGLF-UHFFFAOYSA-N 402.288 4.159 30 50 HIEA CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C#N)c1C 871314 ZBJHYGHIRRQEJA-UHFFFAOYSA-N 419.934 4.390 30 50 HIEA COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 19770850 PJLLOZUQTPZMMY-XMMPIXPASA-N 417.505 4.449 30 50 HIEA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 2063645 PRVCYFTZENQXKD-QFIPXVFZSA-N 409.507 4.338 30 50 HIEA CC(C)n1cc([C@H]2OCC[C@@H]2C(O)=Nc2cccc(NC(=O)c3ccncc3)c2)cn1 328608100 XYWPHEATXURLOZ-LEWJYISDSA-N 419.485 4.477 30 50 HIEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 1150019 QSTARTAKBZJKEE-IBGZPJMESA-N 420.690 4.096 30 50 HIEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)ccc2O1 4197122 ILTGJUUOUMYSPI-RBZFPXEDSA-N 421.474 4.443 30 50 HIEA C[C@@H]1CCO[P@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 36372539 FQVNDEYXCYMBGZ-SFXNISCSSA-N 423.638 4.107 30 50 HIEA CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O 3821976 SMIKIPXIDLITMP-LEWJYISDSA-N 408.889 4.215 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)cc1OC 4986678 HPTSMVFAKQBASR-NVXWUHKLSA-N 411.885 4.362 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 649388 CIAPRBFDUKDENW-HSZRJFAPSA-N 423.465 4.008 30 50 HIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 5045123 KJCPEZPYBWRIRQ-MRXNPFEDSA-N 410.253 4.201 30 50 HIEA Cc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccc(C#CC(C)(C)O)o2)c1C 11754208 GHVCCFSPSVMAKA-HXUWFJFHSA-N 417.509 4.012 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1 245227050 XNMTUWSDEQIYCH-PRDNDHOOSA-N 406.869 4.295 30 50 HIEA COc1ccc(O[C@@H](NOC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1 3137410 YTXUNNKEGODGGE-MRXNPFEDSA-N 404.677 4.061 30 50 HIEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(N(CC)CC)cc2)cc1 6871795 INWMRGTTZSHYGM-PXLXIMEGSA-N 410.547 4.056 30 50 HIEA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c1 12708638 UUTFZGARZAYLSG-DEOSSOPVSA-N 405.538 4.303 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 1166002 YEPCABPOALORCV-KRWDZBQOSA-N 409.467 4.346 30 50 HIEA COC(=O)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 239046439 FRHHWAXXQQJXPQ-UHFFFAOYSA-N 407.282 4.209 30 50 HIEA COc1ccc(N2CCN(c3oc([C@@H]4C[C@H]4c4cccc(F)c4)nc3C#N)CC2)cc1 1775975712 KNQOSUWAELKUME-LEWJYISDSA-N 418.472 4.292 30 50 HIEA CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC 36179002 XYSBQYUENLDGMI-QGZVFWFLSA-N 424.471 4.272 30 50 HIEA in-vitro C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C2CCCC2)cc1 999864 LUCPJWDYAQJCPS-UCQKPKSFSA-N 419.934 4.171 30 50 HIEA CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)cc1 1479076 RZTMCUZEFDYVQG-VXLYETTFSA-N 418.320 4.024 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2)cc1OC 4915280 KQVCLBRCIISNSG-RDJZCZTQSA-N 411.885 4.362 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 5583961 YBPCCROFNYOOMT-OAQYLSRUSA-N 402.425 4.308 30 50 HIEA CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 8740380 ZJEQYAGIHWSUAS-FQEVSTJZSA-N 420.490 4.320 30 50 HIEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3Cl)S2)cc1 18208991 JOLHSDMPNFWGLR-CBVHTYNASA-N 421.353 4.224 30 50 HIEA O=[N+]([O-])c1cccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 22078724 VWIBXJATTNATIR-PLRJNAJWSA-N 400.482 4.336 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1 252428730 XNMTUWSDEQIYCH-LUNDOGDOSA-N 406.869 4.295 30 50 HIEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)o2)cc1 1857799320 WFXSDBUAKSSULS-SFTDATJTSA-N 418.472 4.292 30 50 HIEA Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)C(C)(C)C 2810249 SJBBACVRNSMSBG-UHFFFAOYSA-N 416.607 4.212 30 50 HIEA N#Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])cc1C#N 14943935 PBTGYQOXNIDXHX-UHFFFAOYSA-N 423.476 4.250 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccco1 20166770 DMXJEYXUFMKXIL-NRFANRHFSA-N 410.514 4.207 30 50 HIEA COc1cnccc1[C@H](C)/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 328602354 BINJAGSBRMBPKV-XXHMAFKTSA-N 410.449 4.210 30 50 HIEA COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1 4413740 UVYRALBNWUNAAQ-NRFANRHFSA-N 405.450 4.403 30 50 HIEA COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cc(Cl)ccc3Cl)S2)cc1 5048468 LDQQBJIDDDYHHM-CTJICSLTSA-N 408.310 4.166 30 50 HIEA CC1(C)CC(=O)C=C(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)O1 12298913 QTPGAFGFXXYABG-HSZRJFAPSA-N 418.468 4.433 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1 19771516 VEMJXTVEBYZPSM-NRFANRHFSA-N 410.489 4.054 30 50 HIEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1 4986712 CCJKGTDWFVFPGB-GUYCJALGSA-N 411.885 4.362 30 50 HIEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)SC1=S 13785997 DHTWJJZXHWOKAR-PDGQHHTCSA-N 412.536 4.268 30 50 HIEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1 1775976726 UFFQPRZJNZRRKW-LEWJYISDSA-N 402.473 4.279 30 50 HIEA O=[N+]([O-])c1ccccc1N/N=C/c1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])cc1 4754230 VKZLDUCLLMAMIC-JFMUQQRKSA-N 404.386 4.395 30 50 HIEA CC1=C(C(=O)OCC(C)C)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1107205 XNGRGCUOPOEGPV-IBGZPJMESA-N 418.877 4.415 30 50 HIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C 2055307 NQNLXLYGLBJOPY-QFIPXVFZSA-N 413.514 4.021 30 50 HIEA COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3Cl)S2)cc1 5094627 KYXWGMOYNPJYMB-CTJICSLTSA-N 408.310 4.166 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 20135730 VHNXEFACPVMCTB-OAQYLSRUSA-N 410.489 4.136 30 50 HIEA N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H](c1cccs1)N1CCOCC1 1775977296 XVGJIKBCWKCSDU-MTCRFPMVSA-N 424.501 4.403 30 50 HIEA N#Cc1c(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)sc2c1CCC2 814820 LHTWEJKQEQPJSO-UHFFFAOYSA-N 423.538 4.188 30 50 HIEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O 1144310 MGRSMAAWAVRUOE-DEDYPNTBSA-N 411.454 4.473 30 50 HIEA C[C@@H]1O[P@@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O[C@@H]1C 254877696 NUIIPODSFKKMFW-FIESOIEOSA-N 423.638 4.105 30 50 HIEA COC(=O)c1ccc(COc2ccc3ccccc3c2/C=N/n2c(C)n[nH]c2=S)o1 2792724 VXGHFFXWIZOKJD-SSDVNMTOSA-N 422.466 4.243 30 50 HIEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)C2CCCCC2)N=C1O 6682046 LXSATWBZQNSYNK-YXUUZYBBSA-N 402.520 4.408 30 50 HIEA N#Cc1cccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169780769 BBGGAZBTMRGRPG-IBGZPJMESA-N 405.889 4.001 30 50 HIEA CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CC[C@H]4CCCC[C@H]4C3)nc21 238900815 KFKCBRWHDIUARN-MSOLQXFVSA-N 401.518 4.478 30 50 HIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(S(C)(=O)=O)[C@@H]2c1cccs1 21722800 DVWNDBVVLTZKDT-LJQANCHMSA-N 402.541 4.324 30 50 HIEA C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1F 2744968 FSPYJZSBRBTQRJ-UHFFFAOYSA-N 415.469 4.085 30 50 HIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 2801342 GSCPYAPYBLAJLN-HXUWFJFHSA-N 417.889 4.380 30 50 HIEA CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OC(C)=O 2874346 YQVFCRHFWXLTNN-WDZFZDKYSA-N 416.318 4.106 30 50 HIEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cccc(OC)c2)C1=O 4756093 GZUFAKKOWJGSBU-AQTBWJFISA-N 411.479 4.247 30 50 HIEA COc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1OCc1ccccc1 19771562 HKCXBBVMGLCVKI-UHFFFAOYSA-N 415.537 4.426 30 50 HIEA C/C(O)=N/CCN(C(=O)/C=C/c1ccccc1C)c1ccc(Br)cn1 328589894 NLWZXSWUKXGFQG-JXMROGBWSA-N 402.292 4.175 30 50 HIEA O=C(COC(=O)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1)Nc1ccc(F)cc1 328592498 ZLQKRVMPAXQXDK-NRFANRHFSA-N 406.413 4.054 30 50 HIEA C/C(=N\Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F 4947087 PJVMJPSXVKBSSV-JQAMDZJQSA-N 410.350 4.119 30 50 HIEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1cccc(OC(F)F)c1 328604285 JGLWZLQKGCEYBS-FNHZYXHNSA-N 423.460 4.316 30 50 HIEA CCc1c(C)sc(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)c1C#N 1126321 WOQJITVNEOGPRZ-MRXNPFEDSA-N 418.316 4.385 30 50 HIEA C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn23)CC1 5268925 LAPDXCKBPSZTNS-UHFFFAOYSA-N 415.463 4.422 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S1)C1CCCCC1 6682041 YNHBIZZDIVWSML-PDYUXYPTSA-N 416.503 4.098 30 50 HIEA CC(C)(C)OC(=O)Oc1ccc(C#C[Si](C)(C)C)nc1I 169794085 GQCXQIDDGFOWAC-UHFFFAOYSA-N 417.319 4.229 30 50 HIEA in-vitro O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12 252428722 WWRXLKKVHLBDIO-PKMVPABKSA-N 421.500 4.077 30 50 HIEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 19731271 SDMMNAOPODVPPE-DEOSSOPVSA-N 416.521 4.464 30 50 HIEA CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1 115645992 PGIVGIFOWOVINL-GOSISDBHSA-N 400.360 4.106 30 50 HIEA in-vitro O=C(O)c1cccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 4734088 XBAYQHXCYUUGBR-UHFFFAOYSA-N 414.870 4.286 30 50 HIEA CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)ccc1OC)C2 4914192 YCVFPGYTNBGJNI-DNVCBOLYSA-N 421.493 4.107 30 50 HIEA Cc1cc(C)c(C#N)c(SC[C@@H](O)C[S@@](=O)c2ccc(C(C)(C)C)cc2)n1 4978406 FLRDSWCWZAJOGJ-CRYYWNKWSA-N 402.585 4.128 30 50 HIEA CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(C)cc1 16688417 ZNIJEXKRKZWWPW-VXLYETTFSA-N 411.239 4.385 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1 19907416 GBLXGHIVLSYURK-FDDCHVKYSA-N 403.478 4.230 30 50 HIEA CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cccc([N+](=O)[O-])c2)C(=O)C1 100032048 CFBWCJXUJAXVIT-LJQANCHMSA-N 413.470 4.454 30 50 HIEA C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1F 1056858 OGEKFURZJCVXHU-UHFFFAOYSA-N 400.454 4.449 30 50 HIEA C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CC)n1Cc1ccccc1 12317229 SGSZYVCSFHKBQD-UHFFFAOYSA-N 413.587 4.212 30 50 HIEA CCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1 64858673 PYTXAKWLTIWZIC-ILBGXUMGSA-N 418.622 4.458 30 50 HIEA in-vitro C=CCOc1ccccc1CN1CCC[C@H](C(=O)Nc2ccc(-c3ccn[nH]3)cc2)C1 12432195 HFVFBGUTKJXECC-NRFANRHFSA-N 416.525 4.492 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccco1 1069817 ZAFZSIXCRNVMQB-UHFFFAOYSA-N 408.405 4.474 30 50 HIEA CC(=O)c1cccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 2312780 VHVHTCWCCSIRMZ-ZDUSSCGKSA-N 409.204 4.022 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 4952181 DJZQVGGBQWXXSS-HXUWFJFHSA-N 411.429 4.049 30 50 HIEA CCc1c(C#N)c(SCC(=O)c2ccc3c(c2)OCO3)nc2c1C(=O)CC(C)(C)C2 2846520 XUKHJJHIZQFLQI-UHFFFAOYSA-N 422.506 4.374 30 50 HIEA C=CCn1c(SCCOc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 2868425 ZBOOGHZGEIJRFM-QGZVFWFLSA-N 408.527 4.126 30 50 HIEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 4952163 BBJOZIYAWZEPQY-NRFANRHFSA-N 407.466 4.218 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)c1 4986787 LAYGDKMSJVCSPN-KDOFPFPSSA-N 411.885 4.362 30 50 HIEA COc1cc(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)cc([N+](=O)[O-])c1O 13915184 AFJZUPAFOYKAOI-WOJGMQOQSA-N 421.434 4.354 30 50 HIEA CCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1cccc(OC)c1 16247850 XAFGEZAYJFWQIU-ZABCRHKISA-N 411.527 4.292 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2cccc(Cl)c2)cc1 17058648 ICZSWLAYMTUNRM-MRXNPFEDSA-N 411.870 4.283 30 50 HIEA C=C(Cl)Cn1c(=O)c(CNCc2ccccc2F)cc2cc(OC)c(OC)cc21 19228525 FVSPWYNUACJYFC-UHFFFAOYSA-N 416.880 4.200 30 50 HIEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 8743973 RCXGDABQLQLWAE-JOCHJYFZSA-N 423.509 4.181 30 50 HIEA C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1 16192572 UNZUARMHOICSBA-MSASTVAISA-N 411.299 4.078 30 50 HIEA COc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)c2C#N)cc1 239432986 XBAKCWBZIKJPHO-YXUGBTPSSA-N 408.479 4.065 30 50 HIEA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1131994 ZRBOIOAOICNTPE-OAQYLSRUSA-N 403.438 4.201 30 50 HIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 2801450 UOESYMCQHQCAFU-OAQYLSRUSA-N 413.514 4.405 30 50 HIEA CC(C)Cc1noc([C@@H]2CCCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)n1 1506411294 YCRFZPVCKQHSJZ-GOSISDBHSA-N 407.514 4.181 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 666672 VXLMVFZGDZNLJP-HXOBKFHXSA-N 421.468 4.369 30 50 HIEA C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Br)cc1 4834247 SPOFJRZYSWENDG-DEDYPNTBSA-N 409.349 4.449 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)n2)cc1 5593358 KUVUWFUREVHHGK-NRFANRHFSA-N 400.434 4.182 30 50 HIEA O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCO2 2323089 BWZTUCLEQOOEHR-BJKOFHAPSA-N 406.409 4.499 30 50 HIEA C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC=C)c(OCC)c2)C1=O 2980612 GDTVFZBCAMBEFH-RVDMUPIBSA-N 422.300 4.082 30 50 HIEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 4614941 DRRZZYAKAIKQLL-QFIPXVFZSA-N 402.498 4.028 30 50 HIEA COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2ccc3nc(C(C)(C)C)[nH]c3c2)cn1 328604414 JPTWXPKTOCEVGD-QFBILLFUSA-N 411.506 4.069 30 50 HIEA CN(c1oc(-c2cccc3ccccc23)nc1C#N)S(=O)(=O)c1ccc(F)cc1 1857798363 AJONZXQSFKJMTR-UHFFFAOYSA-N 407.426 4.331 30 50 HIEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 2896422 SVPHDYMYUJTPMO-QFIPXVFZSA-N 413.514 4.405 30 50 HIEA N#C[C@H]1N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCC[C@@]12CCCCO2 252550140 SALCTFOVNQOFPB-APWZRJJASA-N 406.408 4.183 30 50 HIEA CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499377 FRVKEWVTLSYVMG-XEOONBQDSA-N 419.562 4.087 30 50 HIEA biogenic CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1c(OC)cccc1OC 328599766 UACMOJRPRSYGOD-AVRDEDQJSA-N 410.466 4.032 30 50 HIEA CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1cc(C)ccc1C(C)C 2873482 MEDJODAAGLEVRF-VULFUBBASA-N 408.502 4.449 30 50 HIEA C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=N)NC2=O)cc1OC 5102496 IIMFTSYYXUJJAL-ZHZULCJRSA-N 410.495 4.020 30 50 HIEA O=C(OC/C(O)=N/Cc1ccccc1)[C@H](/N=C(/O)c1ccccc1)c1ccccc1 328591799 MPWVQQMLJUDYFP-JOCHJYFZSA-N 402.450 4.432 30 50 HIEA C[C@H](C1CC1)n1nccc1N=C(O)C(=O)Nc1cccc(-c2ncc3n2CCCC3)c1 328596594 GOFGLOVIFQXHEL-OAHLLOKOSA-N 418.501 4.281 30 50 HIEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(c2ccccc2F)CC1 1775975291 GPKSKPMWXINDCL-ZWKOTPCHSA-N 406.436 4.422 30 50 HIEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1128425 AULLNRQKRVBVQD-OAQYLSRUSA-N 423.513 4.211 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1 5490605 PTYSQJROJTUCIN-OAQYLSRUSA-N 402.425 4.308 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 16973095 KORSRGSVPLWDNL-FQEVSTJZSA-N 415.405 4.081 30 50 HIEA COC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C1=O 19995223 DSLQLMXSJXHERV-PXNMLYILSA-N 405.281 4.361 30 50 HIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)ccc1O 253411879 PFOFATJJBICMPP-SMLKNPDNSA-N 404.374 4.051 30 50 HIEA biogenic C[C@@H](C#N)CSc1ccccc1NC(=O)N1CCN([C@@H](C)C(F)(F)F)CC1 428878836 BZLUCEHMMORZET-KBPBESRZSA-N 400.470 4.039 30 50 HIEA COc1ccc([C@@H](CNc2oc(-c3ccc(F)cc3)nc2C#N)N(C)C)cc1OC 1775975441 IMHDVPMRWIPJTC-GOSISDBHSA-N 410.449 4.084 30 50 HIEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6819754 HQFGILQUBKETAX-NQIIRXRSSA-N 405.494 4.488 30 50 HIEA C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21 631969 HDVNVOOZSGEFON-GHRIWEEISA-N 419.481 4.106 30 50 HIEA CC(C)c1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1 1775977993 ZDYBXQXNBATFIK-HXUWFJFHSA-N 406.486 4.415 30 50 HIEA N#Cc1cccc(-c2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1 24895231 ZIFWORHXWBGSRW-UHFFFAOYSA-N 408.461 4.329 30 50 HIEA C=CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1 2506364 YXRHGBRSRVMFIX-RGVLZGJSSA-N 408.296 4.474 30 50 HIEA C=CCn1cc(-c2ccccc2)nc1NS(=O)(=O)c1ccc(Br)cc1 16512487 DLVFUCCZTCNSOT-UHFFFAOYSA-N 418.316 4.299 30 50 HIEA COc1ccc(-c2noc(C3CCN(c4oc([C@H]5C[C@H]5C)nc4C#N)CC3)n2)cc1 2050025096 SPWFJYAZPYFQKF-DYVFJYSZSA-N 405.458 4.112 30 50 HIEA Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccc(Br)cc1 2977636 CPYWJXISUMETOK-WYMPLXKRSA-N 424.302 4.265 30 50 HIEA Fc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(N3CCCCC3)n2)cc1 4474691 XKVIBBWUMYYFQN-ZVHZXABRSA-N 409.444 4.330 30 50 HIEA C=CCC1(CC=C)CCCN1C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 11934042 OOVBYMGYZPLHKR-UHFFFAOYSA-N 404.436 4.472 30 50 HIEA O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(O)c(Br)c2)cc1 16310741 HOVQHKCNHLQHOD-FRKPEAEDSA-N 415.041 4.271 30 50 HIEA C=C(Cl)COc1nc2cc(SC)ccc2cc1CNCCc1cnn(C)c1 19800221 MLUBDVRTICZSSK-UHFFFAOYSA-N 402.951 4.154 30 50 HIEA CCOC(=O)c1sc(/N=C(\O)CN2CCC(Cc3ccccc3)CC2)nc1C 20291187 WTDALCRZAVADQQ-UHFFFAOYSA-N 401.532 4.171 30 50 HIEA Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C 170623567 HAMMMIBUEHMRNE-QFIPXVFZSA-N 401.514 4.293 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccco1 1155465 NKGGHGSTFRZLCN-OAHLLOKOSA-N 416.220 4.159 30 50 HIEA O=[N+]([O-])c1ccc2c(c1)[C@H](C#Cc1ccccc1)[C@@H]1CCCC[C@@]1(N1CCOCC1)O2 13424181 SKBBHBNUUXAXJS-UMXIMWEHSA-N 418.493 4.341 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1 17919996 PVLLDEDDKKSLRF-POICXBNUSA-N 419.477 4.310 30 50 HIEA O/C(=N/Cc1cc(O)nc2ccccc12)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328606988 UKZMIYHVTXPIMU-NZQKXSOJSA-N 414.465 4.360 30 50 HIEA N#Cc1cc(Cc2cnc(NC(=O)NCCSC(F)(F)F)s2)ccc1F 2325728304 YZYONKFHFMIIOW-UHFFFAOYSA-N 404.414 4.119 30 50 HIEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(C)=O 56870937 HWPZKJVGDYNEAW-QUDYQQOWSA-N 421.515 4.219 30 50 HIEA in-vitro C#CCCC1(CCC(=O)NC[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3C2)N=N1 2325895039 RPPQIBHCTHEYQJ-QRVBRYPASA-N 416.566 4.132 30 50 HIEA COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)C(=NO)[C@@H]2C)cc1OC 17143609 LDBBYHGSBIPQDA-WOAINMAKSA-N 414.502 4.209 30 50 HIEA CC(C)Oc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 18209041 XMKRYZLNENUSHN-YPKZHZFPSA-N 401.919 4.291 30 50 HIEA COc1ccccc1/C=C/[C@H]1C/C(=C2/C(=O)C=C(C)OC2=O)Nc2ccccc2N1 170625911 WSIYKARWVFZBKH-WFOMMWABSA-N 402.450 4.289 30 50 HIEA CN1CCCN(C(=O)c2ccc(COc3ccccc3C#N)o2)c2cc(F)ccc21 253419021 HCYHPLRAVQEVCX-UHFFFAOYSA-N 405.429 4.356 30 50 HIEA CC(C)[C@@](C)(C#N)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 253427659 GJILALGSHOJRGS-OAQYLSRUSA-N 419.356 4.445 30 50 HIEA C=CCNc1cc(N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)ccc1[N+](=O)[O-] 4854949 OIHOYJDVGKRZPC-UHFFFAOYSA-N 408.502 4.279 30 50 HIEA C#CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1Cl 12342723 AHOOHOVKNSNYAH-YVLHZVERSA-N 400.912 4.148 30 50 HIEA O/C(=N\C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccc(F)cc2)N1)c1ccco1 96791633 HHKUSRQIZSSKJJ-GOSISDBHSA-N 401.401 4.052 30 50 HIEA COc1ccc(N2CCN(c3oc([C@H]4C[C@H]4c4ccc(F)cc4)nc3C#N)CC2)cc1 1775975323 HFCAJCVOEHFKPC-SFTDATJTSA-N 418.472 4.292 30 50 HIEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 19805183 VPCJGBRTUJFZQI-JOCHJYFZSA-N 409.482 4.259 30 50 HIEA C[C@H]1C[C@@H]1c1cc(N=C(O)C(=O)N2CCc3cc(F)ccc32)n(-c2ccccc2)n1 328596537 AUDWVXJLAGQHSV-KSSFIOAISA-N 404.445 4.312 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1cccnc1 1125060 OBTNTHRXPITLHO-MBSDFSHPSA-N 418.493 4.015 30 50 HIEA C=CCn1c(NC(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21 2286591 KFKVFNAALWPVPL-UHFFFAOYSA-N 400.438 4.200 30 50 HIEA CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 4915174 AXPPOSDLYTYXHI-MJGOQNOKSA-N 421.493 4.107 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 19624805 HCSHYXMJDOYAPH-XXBNENTESA-N 402.494 4.396 30 50 HIEA C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1 1248484724 HARRKNSQXBRBGZ-GVKWWOCJSA-N 409.574 4.344 30 50 HIEA in-vitro Cc1ccc(-c2nnc(CCC(=O)N[C@@H](C#N)c3ccc(C(F)(F)F)cc3)o2)cc1 1875389361 MEYWJLMNFUXGJF-KRWDZBQOSA-N 414.387 4.378 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 9015403 JCSLPJJDXISDHZ-NRFANRHFSA-N 400.434 4.182 30 50 HIEA CCN(CC)c1n[nH]c(NC(=O)CSCc2ccc(Cl)cc2Cl)c1C#N 2325825685 ZGQSHAAUCFRABD-UHFFFAOYSA-N 412.346 4.306 30 50 HIEA C#CCCC1(CCC(=O)N2CCC[C@H]([C@@H]3CCCCN3C(=O)OC(C)(C)C)C2)N=N1 2325894848 SSTRJBZTXOBTPA-OALUTQOASA-N 416.566 4.370 30 50 HIEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 1117569 LWKPYFMWGCPPLX-OAQYLSRUSA-N 420.440 4.263 30 50 HIEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1219239 AAPRCFYIRHJEAD-MRXNPFEDSA-N 406.316 4.103 30 50 HIEA COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2Br)cc1OC 142490081 OVXUPGHTJZRJMZ-FNORWQNLSA-N 407.260 4.380 30 50 HIEA N#Cc1cc(=O)n(CC(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc12 253428804 LCNJQOMFHRSZKU-UHFFFAOYSA-N 421.500 4.212 30 50 HIEA N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccccc2)CC1 1775975069 DDGBRGYUQUWLKS-NHCUHLMSSA-N 402.473 4.279 30 50 HIEA C=C(CN1CC[C@H](c2ccc(F)cc2)C1)C(=O)N[C@H](c1ccccc1)c1cccnc1 2325826219 UMIAGYXZEBSNQJ-UKILVPOCSA-N 415.512 4.472 30 50 HIEA COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(F)cc1 1206884 GTGDISRUOCLENI-DHRITJCHSA-N 404.397 4.043 30 50 HIEA CC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)s3)s2)OC1(C)C 169877225 XWWXVHGWYCXJCJ-UHFFFAOYSA-N 418.198 4.075 30 50 HIEA in-vitro CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 2838116 RKMFWQAKDSSYHE-UHFFFAOYSA-N 413.528 4.101 30 50 HIEA C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(Cl)cc1 4828729 PCTSQPXDDRSPAV-LJQANCHMSA-N 413.930 4.336 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 19772344 MCZUECQATIWKAX-VLIAUNLRSA-N 401.528 4.074 30 50 HIEA biogenic CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 34808195 VIMSHSUYAZHWKM-UHFFFAOYSA-N 405.401 4.199 30 50 HIEA N#Cc1c(Br)cccc1S(=O)(=O)Nc1ccccc1C(F)(F)F 328594598 XMAUMEMWMJYGGY-UHFFFAOYSA-N 405.195 4.140 30 50 HIEA C#CCCC1(CCC(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)N=N1 2325894669 HFGKHZVTVHNSCZ-UHFFFAOYSA-N 411.456 4.417 30 50 HIEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 2573162 UBPJWXLHWUNRGZ-HXUWFJFHSA-N 406.457 4.170 30 50 HIEA CCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 2923787 RKMXASNHKVVNJB-UHFFFAOYSA-N 409.438 4.313 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 100553605 BNGIKVUABZUKQY-AVRDEDQJSA-N 409.526 4.321 30 50 HIEA C#CCCC1(CCC(=O)Nc2ccc(OC)c(OCc3cn4ccccc4n3)c2)N=N1 2325894880 VWCVMEDYDSYHMF-UHFFFAOYSA-N 417.469 4.216 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])c(C)s1 19757727 XLNGUSVTMLHBHY-GOSISDBHSA-N 404.488 4.132 30 50 HIEA Fc1ccc(N2CC[C@H](CN=c3ccc(C(F)(F)C(F)(F)F)c[nH]3)C2)c(F)c1 1875351885 MOIOMUGZYIEDBH-LLVKDONJSA-N 407.333 4.374 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 2055122 CLFWNRKJJUMAAW-IBGZPJMESA-N 403.906 4.134 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1cc(OC)cc(OC)c1 170618962 ITUJWNKISUIQGX-NFBKMPQASA-N 410.466 4.032 30 50 HIEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O 1616097135 OKSBZMRBMFUWQD-ROUUACIJSA-N 402.494 4.092 30 50 HIEA N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)c1ccc(Br)cc1 1775975445 AXOIAZWBLBEUDL-UHFFFAOYSA-N 423.675 4.462 30 50 HIEA COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OC)cc3)=C(Cl)C2=O)cc1 1577910 MVLKRVADQLKKGD-UHFFFAOYSA-N 419.264 4.280 30 50 HIEA CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 2561691 JKLAALGJUHHNEP-LJQANCHMSA-N 413.514 4.356 30 50 HIEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 2856303 CCQLQROCSMKEGW-UHFFFAOYSA-N 423.498 4.002 30 50 HIEA C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1C 5068250 LTDZDXJNOBBTLN-NRFANRHFSA-N 407.539 4.300 30 50 HIEA O=C(NC[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 12314264 XXIHEUVEHWRUGP-QHCPKHFHSA-N 422.528 4.374 30 50 HIEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc21 32593498 JPBSCJYBJYRONT-UHFFFAOYSA-N 409.829 4.159 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 2185573 HKLFTVOXFHVUHI-YADARESESA-N 415.489 4.483 30 50 HIEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1cccc(O)c1 328604344 JLIVWMHKIAOICL-QRFQSNJMSA-N 407.470 4.382 30 50 HIEA COC(=O)c1sc(NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C 16269689 XKGWZXCIPKGMDT-UHFFFAOYSA-N 423.288 4.047 30 50 HIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)COC4)n2)cc1OC 2325728089 PVXPFTZNVDKTHN-QGZVFWFLSA-N 406.463 4.348 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)n1 636673 HWDXSPOZEYOOEU-GOSISDBHSA-N 419.319 4.011 30 50 HIEA C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3F)C3=C2CCCC3=O)s1 2504222 RORUKYVCEFATDV-CYBMUJFWSA-N 415.515 4.483 30 50 HIEA Clc1ccc(CN2CCC[C@@H](NCc3ccc(C#Cc4cncnc4)cc3)C2)cc1 19720376 QUYIEYYVTCISKF-RUZDIDTESA-N 416.956 4.284 30 50 HIEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21 20615602 LAZKAAACJCUMDJ-UHFFFAOYSA-N 405.426 4.262 30 50 HIEA C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 36026013 SWQUZKURWYVPEZ-HWEDYNCSSA-N 414.465 4.362 30 50 HIEA COC(=O)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 2322012 FRHHWAXXQQJXPQ-AWQFTUOYSA-N 407.282 4.209 30 50 HIEA CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1 4115230 WYROKZYMYZSLNB-NRFANRHFSA-N 415.555 4.350 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccc(C)c1 14082166 XSNSIVDIFJHKBV-UHFFFAOYSA-N 406.511 4.373 30 50 HIEA Cc1nc(-c2ccccc2)ccc1C(O)=Nc1cccc(C(=O)N(C)CC(=N)O)c1 328590618 NWIZSTSAXLLQDO-UHFFFAOYSA-N 402.454 4.301 30 50 HIEA Cc1nn(-c2ccccc2)c(C)c1/C=N/n1cnc2sc3c(c2c1=O)CCCC3 1162217 TZEHNPPXDLKCGV-WYMPLXKRSA-N 403.511 4.022 30 50 HIEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)C(=O)N(CC)C(=O)N3CCC(C)C)CC1 14749603 JTEBKBHQJKRMGT-OAQYLSRUSA-N 401.595 4.454 30 50 HIEA C=C(Br)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2243706 BYQROHMHEGJMPD-GOSISDBHSA-N 416.271 4.277 30 50 HIEA CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)c(O)c1 239247997 XVKLZXSQQCLCRP-UHFFFAOYSA-N 401.923 4.321 30 50 HIEA O=[N+]([O-])c1ccc(O)c(C=Nc2ccccc2N=Cc2cc([N+](=O)[O-])ccc2O)c1 254876268 GTAVCIBREOKYQJ-UHFFFAOYSA-N 406.354 4.415 30 50 HIEA C/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c2C1 328604627 KLNXAGYQMLHJQL-CYBMUJFWSA-N 409.317 4.001 30 50 HIEA CN1CCN(Cc2ccc(CNc3c(C#N)cnc4c(Cl)cccc34)cc2)CC1 1472658132 UHACMTFWPCOTQP-UHFFFAOYSA-N 405.933 4.119 30 50 HIEA COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 677314 RNJDNAAMVTVTEL-HXUWFJFHSA-N 413.514 4.259 30 50 HIEA COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 4678751 MWPPXBKAJZZHBT-HXUWFJFHSA-N 413.473 4.411 30 50 HIEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc(Br)o1 4998623 KGZUHAORFWADQM-UHFFFAOYSA-N 402.248 4.229 30 50 HIEA COc1ccc(OC)c(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19835394 HIMSQKIUNQPUNZ-NHFJDJAPSA-N 415.537 4.445 30 50 HIEA C=CCOc1ccccc1/C=C1/SC(=S)N([C@H](C(=O)O)c2ccccc2)C1=O 2700594 XFSANHVXIRLBRL-KJCUYJGMSA-N 411.504 4.279 30 50 HIEA C#Cc1ccc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc1 15071745 QHLQJAODCCKLKI-UHFFFAOYSA-N 402.538 4.337 30 50 HIEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc4c3COCC4)n2)cc1OC 2325866565 PVTIPTZUWHKOKD-KRWDZBQOSA-N 420.490 4.390 30 50 HIEA CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 3135583 JKLAALGJUHHNEP-IBGZPJMESA-N 413.514 4.356 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 5595916 PCYISRJYFQJHBD-PKOBYXMFSA-N 415.848 4.236 30 50 HIEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(CCC)C3CC3)nc2c1=O 72474373 WOUDDUMXLDJTDS-UHFFFAOYSA-N 410.905 4.017 30 50 HIEA Cc1ccc(CN2CC[C@H](CN(C)C(=O)CSCc3ccc(C#N)cc3)C2)s1 328591717 YUSPXIPLOWRWGG-HXUWFJFHSA-N 413.612 4.142 30 50 HIEA CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccc(C(F)(F)F)c1)C(C#N)C#N 12379257 DZRQZSALJWHWRV-MOPGFXCFSA-N 417.362 4.435 30 50 HIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 19883934 BLGBHCJPYXFKRZ-LJQANCHMSA-N 416.880 4.009 30 50 HIEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1 32575572 OULOCUYWSUXQHN-QRVIBDJDSA-N 416.934 4.340 30 50 HIEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 4663364 OXUIYWIHYXSISL-ATVHPVEESA-N 410.451 4.447 30 50 HIEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(Cl)cc1)c1cccs1 9244100 MDZBVUODBPQUFT-ZDUSSCGKSA-N 403.872 4.036 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 19761738 DYGNMEGRRAMJRY-XOBRGWDASA-N 401.890 4.030 30 50 HIEA biogenic CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1 100006901 BOKLYDRAFNRXJR-LJQANCHMSA-N 413.470 4.454 30 50 HIEA Cc1cccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2C2CC=CC2)c1 1875261483 DXVUNLRXBADOHB-MONKAWABSA-N 419.550 4.352 30 50 HIEA CCOc1ccc2nc(/N=C3\N=C(O)C[C@@H](c4ccc(OC)cc4)N3)nc(C)c2c1 8686432 KQAQQNMXXWWOOB-IBGZPJMESA-N 405.458 4.024 30 50 HIEA aggregator COC(=O)c1ccc(/C=C/C(O)=Nc2ccc(C(=N)O)cc2OCC(F)F)cc1 328593936 BTLHTJNGYSILII-RUDMXATFSA-N 404.369 4.302 30 50 HIEA COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1 1021658 APNCGXUGASGTDJ-NGAXQJCKSA-N 411.527 4.338 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1cccs1 20562211 SXWUOOHQVKUVBH-HJPURHCSSA-N 422.550 4.349 30 50 HIEA C#CCCC1(CCC(=O)NC[C@H]2CCCC23CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325894638 FHZQFMGFUYEKDC-GOSISDBHSA-N 416.566 4.276 30 50 HIEA CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)cc1 5094288 BKXBPSZDKSWCIF-HSZRJFAPSA-N 417.509 4.395 30 50 HIEA CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1OC[C@H](COc2ccc(Cl)cc2)O1 6668558 JCJSLEPZQOKZPH-KSFYIVLOSA-N 412.869 4.492 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1 19762670 NXXFITCULNRJBV-UUOWRZLLSA-N 402.494 4.396 30 50 HIEA CCCc1cc(N2CCN(c3cccc(C)n3)CC2)n2c(nc3ccccc32)c1C#N 100693002 RGJMZWZZVWILKP-UHFFFAOYSA-N 410.525 4.342 30 50 HIEA O=c1c2[nH]c3ccc(Br)cc3c2ncn1N=Cc1ccc(Cl)cc1 252678582 FSGVYQJWGQQKOT-UHFFFAOYSA-N 401.651 4.176 30 50 HIEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1n[nH]c(C2CCC2)n1 328608123 YBADQKRSGODUKS-HKUYNNGSSA-N 406.490 4.241 30 50 HIEA N#Cc1cc(F)cc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2[C@H]3Cc2ccccc2)c1 2356140314 DNUUGGDWXDVYSC-NJRQHTIISA-N 417.528 4.255 30 50 HIEA COC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O 1026937 OERQTKIAFUROPE-CAOOACKPSA-N 405.281 4.361 30 50 HIEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC 19535766 VKXQVNWQZMCPGA-JOCHJYFZSA-N 411.498 4.158 30 50 HIEA C=CC[C@@]1(C#N)C(=S)NC(c2ccccc2)=C(C(=O)OCC)[C@@H]1c1cccnc1 100100860 JARYIWRELCNLKV-CVDCTZTESA-N 403.507 4.156 30 50 HIEA COc1cc(C#N)ccc1CN1CCC[C@@H](c2nn(-c3ccccc3)cc2C(=N)O)C1 328603289 FJTWXRXESFEFHI-LJQANCHMSA-N 415.497 4.016 30 50 HIEA C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 1423079 ZYAGXGRYTYEMNA-LJQANCHMSA-N 404.367 4.086 30 50 HIEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(CN2CCc3ccccc3C2)c1 828327137 BHTHOXGGNSKESJ-HZHRSRAPSA-N 410.473 4.343 30 50 HIEA biogenic C#CCCC1(CCC(=O)N2CCC[C@@H]([C@@H]3CCCCN3C(=O)OC(C)(C)C)C2)N=N1 2325894847 SSTRJBZTXOBTPA-MOPGFXCFSA-N 416.566 4.370 30 50 HIEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 805494 AZAXMERSNJHICW-JOCHJYFZSA-N 419.477 4.247 30 50 HIEA biogenic C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1 2746344 LYTDHDMJHPOFBS-LBPRGKRZSA-N 410.886 4.081 30 50 HIEA CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 8219000 YNDYKPRNFWPPFU-GOSISDBHSA-N 410.488 4.481 30 50 HIEA endogenous,in-man CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 19760620 XQSTWVIBYHXLDF-JXFKEZNVSA-N 401.890 4.030 30 50 HIEA biogenic COc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c(OC)c1OC 100417733 GGJMUSFOFDDDQC-IBGZPJMESA-N 417.461 4.014 30 50 HIEA COCc1cccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)c1 328606165 QQCXLEJJHGUONK-UNMCSNQZSA-N 409.461 4.392 30 50 HIEA Cc1cccn2c(=O)c(/C=N/c3ccccc3[N+](=O)[O-])c(NCc3ccccc3)nc12 5748605 QZQDYWFDCZPFPS-BUVRLJJBSA-N 413.437 4.274 30 50 HIEA CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 19882905 ZJBSCYOVWFUVON-NRFANRHFSA-N 410.489 4.089 30 50 HIEA C=CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 12343772 MKVMRDISVLAERA-SFQUDFHCSA-N 419.706 4.176 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1 245227049 XNMTUWSDEQIYCH-FNWGZNAISA-N 406.869 4.295 30 50 HIEA COc1ccc([C@H](CNc2oc(-c3ccc(F)cc3)nc2C#N)N(C)C)cc1OC 1775975442 IMHDVPMRWIPJTC-SFHVURJKSA-N 410.449 4.084 30 50 HIEA Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 716182 ZYMKWULJAZHKBF-UHFFFAOYSA-N 404.491 4.293 30 50 HIEA aggregator CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 19808918 VSOBKJAREKPKGB-FQEVSTJZSA-N 412.917 4.260 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccc(C)c1 1077037 WTHHPUQANVMIIM-UHFFFAOYSA-N 424.526 4.188 30 50 HIEA Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCCCC3)NC2=O)c1C 6504454 DTQVGVHKFFNMNL-GOSISDBHSA-N 400.548 4.320 30 50 HIEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 6819760 HQFGILQUBKETAX-RXVVDRJESA-N 405.494 4.488 30 50 HIEA COc1ccc(/N=C/c2c(Nc3ccc(OC)cc3)nc3ccccn3c2=O)cc1 911108 DBZSHJLAPLDFKY-BUVRLJJBSA-N 400.438 4.206 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2ccccn2)cc1 1481097 JABQEEWIEIJIPT-JOCHJYFZSA-N 414.461 4.490 30 50 HIEA C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S1)C1CCCCC1 4980149 PSXFPCYKYRSGCV-LTNVFZTJSA-N 417.491 4.308 30 50 HIEA COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1 6839594 UMPCUGOHQJRWNT-JOCHJYFZSA-N 406.457 4.441 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 13081133 PLRVRWMCIGVFSG-HXUWFJFHSA-N 411.429 4.049 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(OC)c1 170615292 XFRHIJLZQJVDCM-GGAORHGYSA-N 410.466 4.032 30 50 HIEA C=CCN(Cc1cc(Br)ccc1F)C(=O)c1ccccc1CC(=O)OC 253406359 YOMIHRLWUUOCTP-UHFFFAOYSA-N 420.278 4.132 30 50 HIEA Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/Nc1nc(-c2ccncc2)no1 1875252067 FEIQIXVYOQYPOF-LSHDLFTRSA-N 414.256 4.379 30 50 HIEA N#Cc1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2 631266 PZGISYNEUDOIKE-FQEVSTJZSA-N 405.479 4.142 30 50 HIEA COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC(=O)N1CCOCC1 4834091 ANCPMCKRALSCPY-SOFGYWHQSA-N 401.846 4.076 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2)c1 4916218 VOZGZHMISJGVJP-RDTXWAMCSA-N 411.885 4.362 30 50 HIEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 19882553 LUDOHFCNQIPLPO-IBGZPJMESA-N 416.880 4.009 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2 2874290 FLBUZSUAYKPRNJ-IBGZPJMESA-N 408.483 4.424 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1 19770276 QDOHZHBCRIYWGA-BXKMTCNYSA-N 418.493 4.015 30 50 HIEA CC(C)N1C/C(=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1 20470080 FZIGLPSWWQODBI-GDAWTGGTSA-N 407.426 4.263 30 50 HIEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC(C)C)c(OC)c1 217595414 IPOUIVBUPOOQBE-KRWDZBQOSA-N 424.449 4.020 30 50 HIEA biogenic C=CCN(C(=S)Nc1cc(C)ccc1C)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 2768374 URPCLAQHASTGLL-NRFANRHFSA-N 421.566 4.383 30 50 HIEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1 4986709 CCJKGTDWFVFPGB-CXAGYDPISA-N 411.885 4.362 30 50 HIEA O=S(=O)(N/N=C/c1ccccc1OCc1ccc(F)cc1)c1ccc(Cl)cc1 17091678 VTNQTHCSYMLVQX-YDZHTSKRSA-N 418.877 4.371 30 50 HIEA COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19773271 AAKWFKKYEXZFJH-YZSQISJMSA-N 419.525 4.017 30 50 HIEA C[C@@]1(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1(Br)Br 2103469 CPGWYKURRPYOAT-ZDUSSCGKSA-N 418.154 4.333 30 50 HIEA Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O 4416670 MGUKYHHAGPFJMC-UHFFFAOYSA-N 410.491 4.342 30 50 HIEA in-vitro COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19227849 UHYSLNZBZAGVNZ-OAQYLSRUSA-N 413.514 4.259 30 50 HIEA C#CCCC1(CCC(=O)NC[C@@H]2CC[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C2)N=N1 2325895040 RPPQIBHCTHEYQJ-QYZOEREBSA-N 416.566 4.132 30 50 HIEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 19880464 HSIRJLQSTMEJMB-GOSISDBHSA-N 419.308 4.133 30 50 HIEA CCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)S/C1=N/c1ccc(OC)cc1 96515407 QSRVGYZZPKHDJC-UYSHNFGTSA-N 412.467 4.056 30 50 HIEA COc1ccc(OC)c([C@@H]2CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)c1 824629368 LKWGTSMREZSDPJ-GOSISDBHSA-N 405.494 4.227 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O 784811 XVGYRKIZXJUWAD-UHFFFAOYSA-N 400.525 4.244 30 50 HIEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@H]2c1cccnc1 13003615 XGQDZOFQHOMEGP-IBGZPJMESA-N 403.511 4.447 30 50 HIEA C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=N)NC2=O)cc1OCC 15800515 CFPOWOVAQTVUJP-QNGOZBTKSA-N 424.522 4.410 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 18354724 CWGYURFGHFWNOE-JOCHJYFZSA-N 406.526 4.258 30 50 HIEA Cc1nn(-c2ccccc2)c(Cl)c1Cn1cc(C)n(-c2ccc(C#N)cc2)c1=O 1875255636 ZIYDZCRYPSYZCT-UHFFFAOYSA-N 403.873 4.015 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccco1 2334926 ZRRFZMZSFJJWIK-UHFFFAOYSA-N 419.304 4.217 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 27547702 HBWHOLMOJWBLII-NRFANRHFSA-N 421.428 4.341 30 50 HIEA CC(C)OC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)o1 218047914 RDCHXGYGWLVSTO-FBHDLOMBSA-N 405.406 4.435 30 50 HIEA biogenic C=CCc1cccc2cc(C(=O)NCCc3ccc(OCC)c(OCC)c3)c(=O)oc12 719196 DQSYSANHBANOJP-UHFFFAOYSA-N 421.493 4.291 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2)cc1 4310787 CPQGOYQMEKACEG-OAQYLSRUSA-N 407.466 4.218 30 50 HIEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2OC)cc1 12243203 WRYOVUJPKGNYAO-UHFFFAOYSA-N 400.478 4.335 30 50 HIEA CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1 19594632 PLMQYDWZLJNLDN-LFVJCYFKSA-N 400.954 4.044 30 50 HIEA N#Cc1cc(F)ccc1NC(=O)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820372 RDXUCRPYASLLHA-UHFFFAOYSA-N 420.271 4.224 30 50 HIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(SC)cc2)cc1OC 4914341 KHSWXJNFRHQXBI-WMZOPIPTSA-N 423.534 4.430 30 50 HIEA COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O 19536362 FZIITGBSHOPRHZ-QHCPKHFHSA-N 419.477 4.112 30 50 HIEA OC[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 95671162 XKYXNXAJMRFZSX-UWTATZPHSA-N 416.080 4.284 30 50 HIEA in-vitro CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccc(C(F)(F)F)c1)C(C#N)C#N 12379256 DZRQZSALJWHWRV-OALUTQOASA-N 417.362 4.435 30 50 HIEA C[C@@H]1CCO[P@@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 36372541 FQVNDEYXCYMBGZ-MGEMXXMPSA-N 423.638 4.107 30 50 HIEA CC(C)n1cnc2c(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(Cl)nc21 169988868 AEMOONMOGAXRJW-UHFFFAOYSA-N 413.718 4.103 30 50 HIEA COc1ccc(-c2nc(CN3CCC[C@@]4(CCCCO4)[C@H]3C#N)cs2)c(OC)c1 253432374 JXMQBHYXSDOPBW-IRLDBZIGSA-N 413.543 4.255 30 50 HIEA N#Cc1cn(Cc2ccc(OCC(F)(F)F)cc2)c2c(F)c(F)c(F)cc2c1=O 253426433 VAGKXCCQBKOKND-UHFFFAOYSA-N 412.289 4.280 30 50 HIEA COc1ccc(N2CCN(c3oc([C@H]4C[C@@H]4c4ccc(F)cc4)nc3C#N)CC2)cc1 1775975322 HFCAJCVOEHFKPC-RTWAWAEBSA-N 418.472 4.292 30 50 HIEA Cn1cc(CNC(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)c(-c2ccc(C#N)cc2)n1 1875258891 WBXABPDIANLLTJ-JOCHJYFZSA-N 413.525 4.294 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)o1 102718048 MTTMZPLFDHMQFZ-KRWDZBQOSA-N 408.292 4.209 30 50 HIEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 2185574 HKLFTVOXFHVUHI-CYFREDJKSA-N 415.489 4.483 30 50 HIEA CCN1C(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1cccc(OC)c1 4915860 XAFGEZAYJFWQIU-VLZBMTSBSA-N 411.527 4.292 30 50 HIEA C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccsc2c1=O 229706998 GVNQLVYAUYCRRJ-LXTVHRRPSA-N 405.589 4.066 30 50 HIEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C[C@H](C)CC)CC2)C1=O 299758789 LTHAGHVMBMWHGY-RLWLMLJZSA-N 423.601 4.081 30 50 HIEA CCOC[C@H](C)CS(=O)(=O)Nc1ccccc1/C(O)=N/[C@@H](C)c1ccccc1 328595773 DYWZNTRVIKPWOK-IRXDYDNUSA-N 404.532 4.167 30 50 HIEA CCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CCC2 4536380 GQFHYRWUMJITKU-NRFANRHFSA-N 415.555 4.350 30 50 HIEA COc1cc(/C=N/Nc2ccc(C)cc2)ccc1OCC(=O)NCCc1ccccc1 4646922 LKLCCGZGDNBZBN-WPWMEQJKSA-N 417.509 4.187 30 50 HIEA C=C(C)[C@@H]1CC=C(CN2CCc3c(c(C(=O)OCC)nn3Cc3ccccn3)C2)CC1 14748886 CDUJPYOOQUKFFQ-HXUWFJFHSA-N 420.557 4.164 30 50 HIEA COc1ccc(N(C(C)=O)C2=C(NC3CCCCC3)C(=O)c3ccccc3C2=O)cc1 19638523 SEWKQCCAHAUXBB-UHFFFAOYSA-N 418.493 4.261 30 50 HIEA N#Cc1ccc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c(F)c1 2356142798 IKYUPYMSQJFHRM-RUZDIDTESA-N 412.468 4.275 30 50 HIEA C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1OC 673336 BJMHLVHKAJTVMW-UHFFFAOYSA-N 423.542 4.124 30 50 HIEA C=C(Cl)Cn1c(=O)c(CN[C@@H](C)c2ccco2)cc2cc(OC)c(OC)cc21 20270856 NDSRRUFAEMWHMN-AWEZNQCLSA-N 402.878 4.215 30 50 HIEA C[C@@H]1Cc2c(Br)ccc(Br)c2CN1C(=O)C#CC1(C)CC1 2325827437 GARXCLJLIWATMO-LLVKDONJSA-N 411.137 4.288 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(C)cc1 14082402 XCYYEOQEXLXJSP-UHFFFAOYSA-N 406.511 4.373 30 50 HIEA CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(C3CCCCC3)c2)OC1(C)C 169936430 STPRBRBPCKYSFV-UHFFFAOYSA-N 412.188 4.333 30 50 HIEA in-vitro C[C@@H]1C[C@@H]1c1cc(N=C(O)C(=O)N2CCc3cc(F)ccc32)n(-c2ccccc2)n1 328596536 AUDWVXJLAGQHSV-KDOFPFPSSA-N 404.445 4.312 30 50 HIEA COc1ccccc1N1CCN(/N=C\C(Br)=C\c2ccccc2)CC1 5059001 RKHCTWJGYKCZRD-BDUZCWTISA-N 400.320 4.239 30 50 HIEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 19808133 YSSMMDVWYXLLGM-UHFFFAOYSA-N 405.546 4.144 30 50 HIEA C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(OC)cc34)c(=O)oc12 1424339 RJRUPDPJWLIIIA-UHFFFAOYSA-N 416.477 4.292 30 50 HIEA CCOc1cc(/C=N/Nc2nc(SCc3ccccc3Cl)n[nH]2)ccc1O 8254225 HQLNDKQQLKGXTE-KEBDBYFISA-N 403.895 4.301 30 50 HIEA O=C(NC[C@@H]1CCCN(CC#Cc2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1 15067764 OTIKFPBOLJMUNU-NRFANRHFSA-N 406.957 4.252 30 50 HIEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1OC 217816184 VQHXFFMXCLJDCM-AWEZNQCLSA-N 410.422 4.022 30 50 HIEA biogenic COc1cccc(C(=O)/C=C(\O)C(=O)Nc2cc(C)c(C)cc2Br)c1 334163156 MTQRGALVCGKJDG-ZDLGFXPLSA-N 404.260 4.338 30 50 HIEA CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC 4062216 LBGSUEVJJKMYDJ-QFIPXVFZSA-N 413.514 4.404 30 50 HIEA CCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC 5318701 TXUXUFPNOIVSMR-UHFFFAOYSA-N 415.453 4.194 30 50 HIEA COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O 5446403 CPHZVLHSTZSKKX-QFIPXVFZSA-N 415.445 4.492 30 50 HIEA biogenic,in-vitro CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\C=C\c2ccccc2)C1=O 15010940 DYFVPBLWIUAGSP-QBWRGEQUSA-N 419.502 4.413 30 50 HIEA C=CCOc1c(Br)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC 2811304 WPGBAUMLZJMNEX-LFIBNONCSA-N 414.255 4.367 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2sc(CC)cc2c1=O 2848572 QFVHSZATWJZPCY-UHFFFAOYSA-N 403.504 4.076 30 50 HIEA Cc1c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cccc1[N+](=O)[O-] 2881787 RAYXPMZXJBQHHE-JTQLQIEISA-N 414.512 4.088 30 50 HIEA N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F 40403513 IENZFHBNCRQMNP-UHFFFAOYSA-N 401.898 4.432 30 50 HIEA investigational CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccccc2[N+](=O)[O-])C(=O)C1 100034042 WIFCYJMTCUPDDT-IBGZPJMESA-N 413.470 4.454 30 50 HIEA C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@@H]3c2nnc(-c3cccc(F)c3)o2)N=N1 1875382203 UQRHLYGWRJFUMJ-GOSISDBHSA-N 421.476 4.328 30 50 HIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 634344 HJVJLIKZXOIBIS-OAHLLOKOSA-N 410.297 4.484 30 50 HIEA C=CCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1 2192130 RNLCDQWXFGRORE-UHFFFAOYSA-N 409.290 4.053 30 50 HIEA CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)N1CC 12636074 QVNZXWJKDRXYLL-OBZJLHOISA-N 407.845 4.027 30 50 HIEA C=CCOc1ccccc1CN1CCOc2ccc([C@@H](O)c3cccnc3)cc2C1 14998520 DDUHJMLKYFCTFS-RUZDIDTESA-N 402.494 4.123 30 50 HIEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976319 QEUAFPPNMSDZOM-UXHICEINSA-N 406.436 4.422 30 50 HIEA CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 6819464 ZOXKBZXTHZDKGZ-WMZOPIPTSA-N 421.493 4.107 30 50 HIEA C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)nc21 856940 LDIVQUONBUTDFJ-HNNXBMFYSA-N 403.511 4.135 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 9109962 XPCONGHRZRRYIA-FQEVSTJZSA-N 400.390 4.378 30 50 HIEA CCc1ncc(CN(C)C(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)s1 1875256576 VKWUWZANMVWDFY-UHFFFAOYSA-N 416.978 4.496 30 50 HIEA Cc1cc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)sc1C(=O)O 1875323406 HHIKWAMHZPXTPD-UHFFFAOYSA-N 403.506 4.017 30 50 HIEA Cc1ccc(S(=O)(=O)N(CC(=O)c2ccccc2F)c2ccccc2C#N)cc1 43190998 TUTAMGTZGQUMGN-UHFFFAOYSA-N 408.454 4.084 30 50 HIEA COC(=O)[C@@H](NC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 1059701 WKFGBYMVGYASEY-NRFANRHFSA-N 402.475 4.354 30 50 HIEA COc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1OCc1ccccc1 2791071 FWEOFMLBZIJLIU-SSDVNMTOSA-N 404.442 4.407 30 50 HIEA C#CCN(C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)C1CCCCC1 11880279 IJJOAIBIUMZUGP-QHCPKHFHSA-N 400.950 4.106 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2)cc1F 16729320 YLOLWLLJLONXDZ-NRFANRHFSA-N 418.424 4.008 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 19637715 NRIABMVCNRKFDJ-FDDCHVKYSA-N 403.478 4.230 30 50 HIEA COc1cc(CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)ccc1C#N 460569514 AZVNKNXAYQSGFK-UHFFFAOYSA-N 414.387 4.010 30 50 HIEA CN1C(=O)/C(=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c2ccccc21 1745040 YZBPNKMNQFGNMN-FYWRMAATSA-N 404.278 4.232 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 2055285 BLHKIUDKPDLLFR-SFHVURJKSA-N 404.304 4.370 30 50 HIEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914807 DBANAICKNHJXGV-WBMJQRKESA-N 414.820 4.392 30 50 HIEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 5590246 INRMUZSHRGJWHK-JOCHJYFZSA-N 402.498 4.028 30 50 HIEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 8743974 RCXGDABQLQLWAE-QFIPXVFZSA-N 423.509 4.181 30 50 HIEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)Nc1ccccc1-2 2073796 KPVFHZRVJRXXEF-GOSISDBHSA-N 406.467 4.106 30 50 HIEA CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ncnn32)cc1 9484232 DKGYYEKUBQAQCP-ZHRRBRCNSA-N 403.486 4.133 30 50 HIEA C=CCCC(=O)N(Cc1cc2ccc(OC)cc2nc1N1CCCC1)C[C@@H]1CCCO1 14976186 LQGCEJFKVCOMGO-QFIPXVFZSA-N 423.557 4.317 30 50 HIEA COc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 20100457 UGIIZKWTHJDDFZ-NHFJDJAPSA-N 415.537 4.445 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(CC)cc1 4717950 QBGJAWNDGWEBRB-HOIFWPIMSA-N 423.534 4.104 30 50 HIEA CN(C)c1ccc(/C=N\N=C2\NC(=O)[C@@H](Cc3cc(Cl)ccc3Cl)S2)cc1 6142418 VZXDTSOMVXRVOU-FIJRTHIRSA-N 421.353 4.224 30 50 HIEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12)[C@@H]1C[C@@H]31 252428721 WWRXLKKVHLBDIO-NEIFHOTLSA-N 421.500 4.077 30 50 HIEA N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 622062 JOPKKUTWCGYCDA-QHCPKHFHSA-N 412.445 4.093 30 50 HIEA in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OC 625712 VJUAZDSCBABZPH-HXOBKFHXSA-N 403.478 4.230 30 50 HIEA CCOc1cc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ncnn32)ccc1O 4776957 MLBFWSBVVNJZDO-GAJHUEQPSA-N 416.481 4.107 30 50 HIEA O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4914003 MUDYKRAOWOUZJA-RYUDHWBXSA-N 402.859 4.314 30 50 HIEA COc1cc(Cl)c(C(=O)/C(=C(\Nc2ccccc2)SC)[N+](=O)[O-])cc1OC 16310810 NXSLHIFJUSOXEL-VLGSPTGOSA-N 408.863 4.461 30 50 HIEA CCN(CC)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 19794478 RXKGPGFJCPFQFN-LJQANCHMSA-N 416.880 4.357 30 50 HIEA O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218065646 WQGWGCKNLMFNTH-CPIUSTHESA-N 419.820 4.498 30 50 HIEA biogenic COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21 1875257486 BGHWAQDVXYYMLB-UHFFFAOYSA-N 405.845 4.008 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 2057109 JBXKWUXIXIYJOS-GOSISDBHSA-N 410.297 4.151 30 50 HIEA CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 5322362 KYHGFCQBDPTFDO-FQEVSTJZSA-N 417.509 4.062 30 50 HIEA COc1cc(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)ccc1F 2325741520 UZCMHVDKEUBIIN-CQSZACIVSA-N 412.442 4.465 30 50 HIEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4914014 MUDYKRAOWOUZJA-NWDGAFQWSA-N 402.859 4.314 30 50 HIEA Clc1ccc(CN2CCC[C@H](NCc3ccc(C#Cc4cncnc4)cc3)C2)cc1 19720377 QUYIEYYVTCISKF-VWLOTQADSA-N 416.956 4.284 30 50 HIEA COC(=O)c1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19771355 KWWWGENGLPHXOK-NHFJDJAPSA-N 413.521 4.214 30 50 HIEA C#CCCC1(CCC(=O)N2CCC[C@H]([C@H]3CCCCN3C(=O)OC(C)(C)C)C2)N=N1 2325894849 SSTRJBZTXOBTPA-RBUKOAKNSA-N 416.566 4.370 30 50 HIEA COc1cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc(Br)c1O 1282666 UTOLQRVJNWFUSN-NVMNQCDNSA-N 411.325 4.347 30 50 HIEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 2801449 UOESYMCQHQCAFU-NRFANRHFSA-N 413.514 4.405 30 50 HIEA COc1cccc(/C=N/n2c(C)nc3scc(-c4ccc(Cl)cc4)c3c2=O)n1 1775988583 GXZAHFUYGFOUEC-LSHDLFTRSA-N 410.886 4.373 30 50 HIEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)c1 6007341 DKKYBPWEHUUUPA-DJKKODMXSA-N 407.268 4.400 30 50 HIEA COc1cc(-c2n[nH]c(=S)n2/N=C/C(C)=C/c2ccco2)cc(OC)c1OC 5665501 NSKOQDGZUQPONN-RKHLGMAXSA-N 400.460 4.164 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 19761735 DYGNMEGRRAMJRY-JLTOFOAXSA-N 401.890 4.030 30 50 HIEA biogenic N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976314 QEUAFPPNMSDZOM-PMACEKPBSA-N 406.436 4.422 30 50 HIEA C=CCc1cccc2cc(C(=O)N3CCN(c4ccccc4CC)CC3)c(=O)oc12 4745206 BKAUTJRCHFTVLS-UHFFFAOYSA-N 402.494 4.046 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1 257355962 DXUKESFRWHAYGS-JDAFFOIRSA-N 416.558 4.391 30 50 HIEA CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 2573658 KYHGFCQBDPTFDO-HXUWFJFHSA-N 417.509 4.062 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 3094405 IVHGCFIOCGOIIW-LJQANCHMSA-N 403.906 4.134 30 50 HIEA Cc1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)sc1C 328607579 WNKVGAUTVGXINP-LPHOPBHVSA-N 400.479 4.319 30 50 HIEA CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 6819463 ZOXKBZXTHZDKGZ-SJLPKXTDSA-N 421.493 4.107 30 50 HIEA O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)CCCC3 1191477 ALXVFCIKWAZWMG-FOKLQQMPSA-N 420.450 4.387 30 50 HIEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccccc2)CC1 1775975070 DDGBRGYUQUWLKS-RTWAWAEBSA-N 402.473 4.279 30 50 HIEA CCn1c(SCC#N)nnc1-c1cc(Br)c(Br)s1 2788848 KPOKYCWIWLHPFT-UHFFFAOYSA-N 408.144 4.167 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1 4285411 GDEGPYVEMDSRDM-UHFFFAOYSA-N 409.471 4.079 30 50 HIEA Clc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c(Cl)c1 4599231 ORNQFNXYKGHUSS-LPYMAVHISA-N 405.333 4.430 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1O 2853216 UBWPXEYINHJTAI-UHFFFAOYSA-N 412.540 4.289 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19761289 WYOQRQRCJHJLDE-XXBNENTESA-N 402.494 4.395 30 50 HIEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)ccc1O 253396204 AWPHHJYETVUPEM-BYINCCNUSA-N 414.413 4.458 30 50 HIEA biogenic CCOc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 4915216 UHMNMEOISKSDRK-HKUYNNGSSA-N 421.493 4.107 30 50 HIEA COc1ccc([C@@](C#N)(CCCNC[C@@H]2COc3ccccc3O2)C(C)C)cc1OC 5614019 YHSPQGOSGCYPER-CJFMBICVSA-N 424.541 4.331 30 50 HIEA CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 16247939 XXIAUQLGBJCRQD-JJXNMMKVSA-N 405.882 4.459 30 50 HIEA Cc1ccccc1[C@@H]1CCN(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)C1 670453193 KFWLBZXVVUFOFW-OAQYLSRUSA-N 402.538 4.107 30 50 HIEA COc1cc(OC)cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 820486 SCXBFDHXVOBHRR-OAQYLSRUSA-N 413.514 4.259 30 50 HIEA CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 4914239 GJUBKBKBIFERIF-YLJYHZDGSA-N 405.494 4.271 30 50 HIEA O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccc2Cl)CC1 22109107 KVFVHBICYRICHN-UHFFFAOYSA-N 422.956 4.349 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccc(C)c1 14082167 WVXHFZXEUAQDDY-UHFFFAOYSA-N 406.511 4.373 30 50 HIEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 6819517 XCUAMRSWBNLVNZ-DOTOQJQBSA-N 409.869 4.131 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1201719 ZFTRXPQENLFWAQ-VGSWGCGISA-N 418.449 4.129 30 50 HIEA COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 15906532 PWNRXLPGTMNZKW-LPYMAVHISA-N 422.754 4.263 30 50 HIEA COc1cc(C=NN2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1 19790537 JOUYRPQDDQPXSH-UHFFFAOYSA-N 415.537 4.426 30 50 HIEA CCN(CC)c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c(O)c1 244700907 JWCCDHPEWDZONC-UHFFFAOYSA-N 400.954 4.044 30 50 HIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 2816284 WWKLBQOIOPEACZ-NRFANRHFSA-N 415.505 4.398 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F 1204435 XCMJYVYIWWZJRQ-HJPURHCSSA-N 421.468 4.369 30 50 HIEA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c1 12708633 UUTFZGARZAYLSG-XMMPIXPASA-N 405.538 4.303 30 50 HIEA C#Cc1cccc(C(=O)N2CCc3ccc(NC(=O)c4ccccc4OC)cc3C2)c1 11770375 XPWMYRPIDDEPEF-UHFFFAOYSA-N 410.473 4.127 30 50 HIEA C=C(C)CC[C@@H](C)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 12471462 JFQKJKBCOZBVJX-GOSISDBHSA-N 422.013 4.219 30 50 HIEA Cc1nc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)sc1C 328602563 CCGCYDBDJQFROD-RXVVDRJESA-N 410.543 4.282 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F 1204429 XCMJYVYIWWZJRQ-WAIKUNEKSA-N 421.468 4.369 30 50 HIEA CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 4915220 UHMNMEOISKSDRK-PKOBYXMFSA-N 421.493 4.107 30 50 HIEA CCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2C)c2ccccc2)cc1 6165752 HWFVHZCQEAUGJY-UHFFFAOYSA-N 422.506 4.419 30 50 HIEA CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(C#N)cc3)c2)SC1=S 1015990 QSGPMRPJWMFVAA-ODLFYWEKSA-N 410.520 4.367 30 50 HIEA COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1 25761997 UMPCUGOHQJRWNT-QFIPXVFZSA-N 406.457 4.441 30 50 HIEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc(Cl)c1 100795036 JVWKREKJSWDXBW-HYBGDYFVSA-N 406.869 4.060 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2sc(CC)cc2c1=O 909627 KLCYGANLLHXMOC-UHFFFAOYSA-N 403.504 4.076 30 50 HIEA C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC 2814451 FERNVNOIZLCFMD-PTNGSMBKSA-N 424.316 4.306 30 50 HIEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 9007507 HGHAEKMRGQKFMZ-FQEVSTJZSA-N 421.884 4.205 30 50 HIEA Fc1ccc(N[C@@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F 14957352 NFKIJFHTVCDVKQ-JOCHJYFZSA-N 404.464 4.231 30 50 HIEA CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc([N+](=O)[O-])ccc2C)C[C@H]1c1cccc(OC)c1 1079969 DTIYAOZTKPREMZ-UGKGYDQZSA-N 424.453 4.144 30 50 HIEA O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 2824647 IHDFRYCSGBFTEL-UHFFFAOYSA-O 407.493 4.454 30 50 HIEA CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 5092843 BNVUUIZZMVDLSB-NRFANRHFSA-N 402.498 4.028 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1CC2 4957025 BJIZUXWOJCFDQX-GLKBCMMNSA-N 405.454 4.420 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 4986704 RAUCGKCPWJOWJA-SUMWQHHRSA-N 411.885 4.362 30 50 HIEA Cc1ccc(N/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 4998575 YHNSMKOTHZPTPK-UHFFFAOYSA-N 409.467 4.459 30 50 HIEA Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCCC3)NC2=O)cc1Cl 5101534 OMVYPZXMKSWTOB-MRXNPFEDSA-N 406.939 4.275 30 50 HIEA N#Cc1nc(-c2ccc(COc3ccccc3Cl)o2)oc1NCCCC(=O)O 1775965089 UFTQWRZNTLLHSR-UHFFFAOYSA-N 401.806 4.315 30 50 HIEA Cc1ccc(-c2nnc(CCC(=O)N[C@H](C#N)c3cccc(C(F)(F)F)c3)o2)cc1 1875364351 OOKUBUGELJFYIU-QGZVFWFLSA-N 414.387 4.378 30 50 HIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)cc1 9359459 BDAWAHDKHISJDY-VXLYETTFSA-N 419.304 4.270 30 50 HIEA O=C(NC[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 12314265 XXIHEUVEHWRUGP-HSZRJFAPSA-N 422.528 4.374 30 50 HIEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)c3ccc(Br)cc3)o2)cc1 1775976103 JICFEHBBLFBZIM-UHFFFAOYSA-N 403.257 4.117 30 50 HIEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 1123508 VZGNSJRHINEFPF-BJUXRVGASA-N 401.438 4.111 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]1CC2 4957019 VGCUCRYLWXVKLX-HQMQNYOWSA-N 405.454 4.420 30 50 HIEA C=CCOc1ccccc1CN1CCC[C@H](CCC(=O)N(C)CCc2ccccn2)C1 12306383 RRRFLODBTHEZJR-JOCHJYFZSA-N 421.585 4.340 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N1 708817 MFCOQDOQWKEJDH-GCJKJVERSA-N 409.526 4.321 30 50 HIEA biogenic CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 2820116 RFDUGSHJOSNZTE-HXUWFJFHSA-N 403.544 4.320 30 50 HIEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc1OC 4915261 YJSMGHZINMFUJA-GDBMZVCRSA-N 411.885 4.362 30 50 HIEA C/C(=N\N=C1/NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)S1)c1ccc(F)cc1 5725218 HNESGQHNJDYMTJ-HDDDNDSPSA-N 409.408 4.399 30 50 HIEA CC1(C)COB(c2ccc(F)c3sc(NC(=O)OC(C)(C)C)c(C#N)c23)OC1 2325904095 YGHCWKONJMTFIZ-UHFFFAOYSA-N 404.272 4.027 30 50 HIEA COc1cc(/C=N/n2cnc3sc(-c4ccccc4)cc3c2=O)cc(OC)c1OC 710381 TWAATWSGJHQTMY-WYMPLXKRSA-N 421.478 4.033 30 50 HIEA C=CCN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 12455867 DVYWDYRMPIRCDV-HNNXBMFYSA-N 419.472 4.158 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 19624735 WJLSNZKWVGBKNW-DEOSSOPVSA-N 416.521 4.472 30 50 HIEA C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OC 2850209 XAUIPEDWKPULTR-YBEGLDIGSA-N 414.801 4.166 30 50 HIEA N#Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 4811201 HJQFMXIBVPGDBD-UHFFFAOYSA-N 404.282 4.381 30 50 HIEA O=[N+]([O-])c1ccc(N/N=C/c2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)cc1 4955547 DAKLJGGKXLBCKC-JFMUQQRKSA-N 404.386 4.395 30 50 HIEA CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1 13827862 ONCZDRURRATYFI-TVJDWZFNSA-N 408.376 4.170 30 50 HIEA in-vitro CCc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1 32575660 DVXMUTJNLPLSFJ-IWIPYMOSSA-N 404.495 4.105 30 50 HIEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)cc1O 253407901 KHBZOUWYGGAQKS-SAGYFLTASA-N 404.374 4.051 30 50 HIEA biogenic C#CCCC1(CCC(=O)N[C@@H]2CCCCC23CCN(C(=O)OC(C)(C)C)CC3)N=N1 2325894680 HOGFUQOKIKMODV-GOSISDBHSA-N 416.566 4.418 30 50 HIEA Cc1c([C@@H](C)NCc2ccc(C#Cc3cncnc3)cc2)cnn1-c1cccc(F)c1 12091075 SJDLZLFMWIGTAJ-GOSISDBHSA-N 411.484 4.360 30 50 HIEA C[C@@H](C1CC1)n1nccc1N=C(O)C(=O)Nc1cccc(-c2ncc3n2CCCC3)c1 328596593 GOFGLOVIFQXHEL-HNNXBMFYSA-N 418.501 4.281 30 50 HIEA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1 2857211 HKQUESGMERPJPM-UHFFFAOYSA-N 419.506 4.139 30 50 HIEA COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)c1OC 217999256 XBLSMUBYVPEZFK-VUQQOUJSSA-N 418.401 4.354 30 50 HIEA biogenic Cc1ccc(S(=O)(=O)NN=C[C@@]23[C@H]4c5ccccc5[C@@H]2[C@@H]3c2ccccc24)cc1 254705588 COUAMXYFPQBXNB-WAPCQROESA-N 400.503 4.286 30 50 HIEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 4956993 VETCKUBUTRBATI-QKZQKSPISA-N 405.454 4.420 30 50 HIEA C=CCN1C(=O)[C@H](Cc2ccccc2C)S/C1=N/N=C/c1ccc(OC)c(OC)c1 5048314 MRWHCGTZQWTARJ-PTHMFHIQSA-N 423.538 4.075 30 50 HIEA CCOc1cc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc(OCC)c1OCC 4907015 NQZLTJKPCLGKIL-UHFFFAOYSA-N 406.866 4.013 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)cc1 19804573 NCGNAYMICBDXBF-KRWDZBQOSA-N 410.267 4.191 30 50 HIEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC(C)C)c(OC)c1 217595326 IPOUIVBUPOOQBE-QGZVFWFLSA-N 424.449 4.020 30 50 HIEA biogenic CC(C)(C)OC(=O)N1CCC[C@@H]1CCC(=O)NCCSCc1ccccc1C#N 253432179 JBBSMWBBVSXVFV-LJQANCHMSA-N 417.575 4.087 30 50 HIEA C=C(CN1CC[C@H](c2ccc(F)cc2)C1)C(=O)N[C@@H](c1ccccc1)c1cccnc1 2325826220 UMIAGYXZEBSNQJ-ZCYQVOJMSA-N 415.512 4.472 30 50 HIEA C[C@@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl 4985878 HAUCRSAQCWMFNW-SNVBAGLBSA-N 401.677 4.472 30 50 HIEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc2ccccc2n1 816369 CNPSHZUBNQIODI-UHFFFAOYSA-N 415.522 4.088 30 50 HIEA CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(C)cc1 979661 OHWSHAUEAHRSCS-LFVJCYFKSA-N 424.522 4.285 30 50 HIEA N#CC1CCN(C(=O)c2ccc3c(c2)n(CC2CC2)c(=O)n3C2CCCCC2)CC1 77522358 BQVRMULWTFNBIJ-UHFFFAOYSA-N 406.530 4.094 30 50 HIEA N#Cc1ccc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c(F)c1 2356142799 IKYUPYMSQJFHRM-VWLOTQADSA-N 412.468 4.275 30 50 HIEA COc1cc(/C=N/n2c(SC)nnc2-c2ccccc2)c(Br)cc1O 1120563 DARDDBZKGVEVKB-VXLYETTFSA-N 419.304 4.026 30 50 HIEA in-vitro Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 1473729 DQGQUFXUPBRPLW-QGMBQPNBSA-N 409.696 4.238 30 50 HIEA CCc1ccccc1/N=C(\O)[C@H]1CC(=O)N=C(Nc2cc(OC)ccc2OC)S1 2594750 SWTQDFVCSHFBOT-GOSISDBHSA-N 413.499 4.354 30 50 HIEA C#CCCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccc(F)c2)cc1 14964946 XNLDMOYVZCGYTP-RBZOQEBVSA-N 407.485 4.449 30 50 HIEA Fc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 19882217 FOJNXULFZVMRLV-WSDLNYQXSA-N 410.718 4.393 30 50 HIEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OCC(=O)O)c2)cc1 5789604 QXEXDXKAAURLOF-WSDLNYQXSA-N 410.499 4.251 30 50 HIEA CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3Cl)S2)cc1 12843814 WJZBJGAIQHLMNQ-CNPYVQQSSA-N 421.353 4.224 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 19770232 XKYPLGHGIXQHAK-UWJYYQICSA-N 413.489 4.152 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(C3CCCC3)[C@@H]2c2ccc(OC)cc2)cc1 20606230 FKNDNOXMFTYJKK-OAQYLSRUSA-N 407.466 4.225 30 50 HIEA CCSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2)o1 20617969 BGSSCCCHLPPTPP-DJKKODMXSA-N 407.293 4.207 30 50 HIEA C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1 1148903 DTKBNPKXBGKETH-UHFFFAOYSA-N 410.455 4.023 30 50 HIEA CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CC[C@@H]4CCCC[C@H]4C3)nc21 238900816 KFKCBRWHDIUARN-ROUUACIJSA-N 401.518 4.478 30 50 HIEA C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)OC 2872243 PRQWGNCZTWYKCO-UHFFFAOYSA-N 420.538 4.470 30 50 HIEA CSc1ccccc1C(=O)[C@@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 12592536 FNPOLYLRTAVKHJ-HXUWFJFHSA-N 421.562 4.266 30 50 HIEA CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccccc3)N=C2O)c1 5101670 AKGACVWSPWNODB-QJTDOHDFSA-N 408.483 4.070 30 50 HIEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1=O 11788292 FRWOHJCSPZUJNA-NRFANRHFSA-N 423.479 4.194 30 50 HIEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H]3CC)nc2c1=O 72425306 OSWSHDHGNLQWNF-OAHLLOKOSA-N 410.905 4.017 30 50 HIEA CO[C@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 257355665 BXKJZXSXHCGWHE-IEPZCPIDSA-N 402.531 4.193 30 50 HIEA Fc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1 4474698 ZHBQZHACFWEGGA-ZVHZXABRSA-N 409.444 4.330 30 50 HIEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)c1 4986791 LAYGDKMSJVCSPN-RDTXWAMCSA-N 411.885 4.362 30 50 HIEA Cc1c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc(N)c1C#N 19758272 OIDSIUPZEMYZPU-UHFFFAOYSA-N 416.550 4.058 30 50 HIEA CC(C)(C)OC(=O)n1c([Si](C)(C)C)cc2c(B3OC(C)(C)C(C)(C)O3)cccc21 208352731 QIICMIJJWFBNSG-UHFFFAOYSA-N 415.415 4.269 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1 1131177 NLGXSRAGUXTLET-OSPHWJPCSA-N 418.493 4.015 30 50 HIEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccccc1C 2792597 UOZLMMRECPUCJF-LSHDLFTRSA-N 404.442 4.283 30 50 HIEA COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)ccc1OC(C)C 4987373 FHFBQEAYRARDPX-IEBWSBKVSA-N 421.493 4.192 30 50 HIEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 5590253 INRMUZSHRGJWHK-QFIPXVFZSA-N 402.498 4.028 30 50 HIEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 19775029 RFXYBDUOLFJPRS-QHCPKHFHSA-N 416.521 4.472 30 50 HIEA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2c[nH]c(C#N)c2)C1 95501075 SARKGDLJAPLCRK-OAHLLOKOSA-N 400.910 4.179 30 50 HIEA Cc1ccc(S(=O)(=O)Nc2ccc(/N=C(\O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)cc1 6858594 DRYNNGBUJCIXDG-OALUTQOASA-N 416.499 4.275 30 50 HIEA C#CCN(CC=C)C(=O)c1cccc(OC2CCN(CCc3ccccc3)CC2)c1 20857236 BMJPFIDWKGCAMK-UHFFFAOYSA-N 402.538 4.034 30 50 HIEA COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 1022929 IUUQICVZNYYMIA-QHCPKHFHSA-N 403.478 4.407 30 50 HIEA CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cccc([N+](=O)[O-])c2)C(=O)C1 100032050 CFBWCJXUJAXVIT-IBGZPJMESA-N 413.470 4.454 30 50 HIEA Cc1noc(C)c1C[C@H](C)/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1 328605477 NXMGNVLOGBKYLD-OHEPNIRZSA-N 408.502 4.202 30 50 HIEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 755760 UTOXLYZDXFZTAD-OAHLLOKOSA-N 410.297 4.484 30 50 HIEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 4702218 PGIJCAXZAWGWNC-NRFANRHFSA-N 405.473 4.463 30 50 HIEA COc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2cc(Cl)ccc2Cl)S1 5047110 XQFQTFARWRCVCJ-CTJICSLTSA-N 408.310 4.166 30 50 HIEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)o1 12092811 LUNICTAGMFEQTQ-NRFANRHFSA-N 415.489 4.290 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 19772338 MCZUECQATIWKAX-VBKZILBWSA-N 401.528 4.074 30 50 HIEA biogenic CN(C)c1ccc(/C=N/N=C2/NC(=O)C(c3ccccc3)(c3ccccc3)S2)cc1 16310647 LXEXNCOXIVSEDB-KOEQRZSOSA-N 414.534 4.249 30 50 HIEA CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19535429 XTACSKBIFINGHA-QFIPXVFZSA-N 409.482 4.066 30 50 HIEA N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CC2CCCCC2)cc1 2356156577 IRUMWJOKIOGPOO-SBFWRKJZSA-N 419.569 4.370 30 50 HIEA CC(C)(C)OC(=O)N1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1 170623755 BHSXKSBCEXATBQ-UHFFFAOYSA-N 404.470 4.424 30 50 HIEA Cc1ccc(S(=O)(=O)NN=CC23C4c5ccccc5[C@H]2[C@@H]3c2ccccc24)cc1 254705589 COUAMXYFPQBXNB-XZZNXKJUSA-N 400.503 4.286 30 50 HIEA N#Cc1ccc(N2CC[C@H](Nc3cccc(Br)c3)C2)nc1C(F)(F)F 1875341803 ITKPWBFUGPTVCE-AWEZNQCLSA-N 411.225 4.425 30 50 HIEA N#Cc1c(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)sc2c1CCC2 814978 ORCWNBICSFJPCZ-OAHLLOKOSA-N 416.300 4.003 30 50 HIEA C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccco1 2246188 TXCDNOWJTLKIDG-UHFFFAOYSA-N 404.289 4.462 30 50 HIEA COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1OC 217755018 KDMIUDAFVXHZSX-AWEZNQCLSA-N 410.422 4.022 30 50 HIEA biogenic C[C@H](C#N)CSc1ccccc1NC(=O)CN[C@@]1(CO)C[C@H](C)CC(C)(C)C1 239869301 CYAUFBFVVKTCCG-YVHKJVDXSA-N 403.592 4.044 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1Br 1130775 QDYIKFYWVMKVIL-KRWDZBQOSA-N 410.267 4.191 30 50 HIEA COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3Cl)S2)cc1 1218479 KYXWGMOYNPJYMB-PPAWOMOGSA-N 408.310 4.166 30 50 HIEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F 2757901 GDIJJTCLDWKXTA-LJQANCHMSA-N 423.431 4.253 30 50 HIEA Cc1ccc2[nH]c3nc(N/N=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)nnc3c2c1 5008871 SMWRZZCKCGVHCW-SSDVNMTOSA-N 413.397 4.429 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 16973090 KORSRGSVPLWDNL-HXUWFJFHSA-N 415.405 4.081 30 50 HIEA COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1OC 3959087 AZULXODESLGWOR-QFIPXVFZSA-N 405.454 4.084 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1[C@H]1CC=CCC1)c1ccc(Cl)cc1 4913537 NAEGYESWQJRDPV-FNHZYXHNSA-N 401.890 4.081 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 22478762 IMZLKTKTAAKGDW-JOCHJYFZSA-N 417.509 4.333 30 50 HIEA COc1cccc(/C=C/c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)c1 54151496 CENJXWPSNBYMDM-ZHACJKMWSA-N 400.482 4.047 30 50 HIEA N#Cc1c(NC(=O)[C@H]2CC(c3c(F)cccc3Cl)=NO2)sc2c1CCCC2 814888 AJZJGMLKRGUNOG-OAHLLOKOSA-N 403.866 4.423 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2 2882476 DXDFSTMCCFSCIL-IBGZPJMESA-N 408.483 4.337 30 50 HIEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 17084392 UHRNKOCDBQFNOA-COPMAWBXSA-N 411.527 4.292 30 50 HIEA Cc1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1 2686670 CDRUQTZDODYZCB-UHFFFAOYSA-N 423.563 4.160 30 50 HIEA CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 4915205 UHMNMEOISKSDRK-IEBWSBKVSA-N 421.493 4.107 30 50 HIEA COc1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1OCc1ccccc1 31841349 NBPSQKZFSHNIKL-XHPQRKPJSA-N 401.510 4.430 30 50 HIEA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)Nc3ccc(F)cc3)c2)cc1 2542493 JTCIXEUVXKCRQU-ZVHZXABRSA-N 423.469 4.374 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 19314741 ZHIJKDDTEPLFKW-KRWDZBQOSA-N 404.304 4.226 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 20133151 IWTRTIVWWNAGIJ-HXUWFJFHSA-N 424.522 4.414 30 50 HIEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O 4453042 PIOJQTPEBFTPTD-SFHVURJKSA-N 419.905 4.221 30 50 HIEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 13000421 SUGZYQCNKLXHLV-FQEVSTJZSA-N 411.429 4.049 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 20119908 YLKOFOZCYJQTJM-QFIPXVFZSA-N 422.525 4.005 30 50 HIEA CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2c(Br)cccc21 169746308 HJKPNFCBOKFSLC-UHFFFAOYSA-N 422.128 4.486 30 50 HIEA in-vitro COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)c(OC)c1 253408264 KOIZCYYLJZPSHB-LELXDKESSA-N 418.401 4.354 30 50 HIEA biogenic CCc1ccc(CN2CCc3c(C(=O)N4CCC[C@](C)(C#N)C4)csc3C2)nc1 426477736 MONWSTWQRZVERR-HSZRJFAPSA-N 408.571 4.030 30 50 HIEA COc1c(Cl)cc(Cl)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N 629573 YQMPCZJWUVKKTB-UHFFFAOYSA-N 412.236 4.322 30 50 HIEA C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 4820650 IBLXKRDYAKKYFR-NRFANRHFSA-N 421.497 4.136 30 50 HIEA CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc1 9484226 DKGYYEKUBQAQCP-KSFYIVLOSA-N 403.486 4.133 30 50 HIEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21 1164087 LPYFRJLXXBHCAP-OAQYLSRUSA-N 414.299 4.005 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1 5818714 AXCZJODIMQGIOX-MRXNPFEDSA-N 411.870 4.283 30 50 HIEA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)c2c1 217768455 HURQUFAJUUGEDG-AWEZNQCLSA-N 418.401 4.112 30 50 HIEA biogenic C#CCCC1(CCNC(=O)[C@@]23CCCC[C@H]2N(C(=O)OC(C)(C)C)CCC3)N=N1 2325893759 ZUSXFAOBWAHGLC-DYESRHJHSA-N 402.539 4.028 30 50 HIEA COc1cc(Cl)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c1OCc1ccccc1 5027769 IRKNCQOVLVDYBU-LJQANCHMSA-N 400.862 4.145 30 50 HIEA CCCOc1ccccc1/C=N/Nc1nncn1/N=C/c1ccccc1OCCC 5247000 JOGFORAEYZADBP-VZCAVXRFSA-N 406.490 4.184 30 50 HIEA O=[N+]([O-])c1ccc2c(c1)[C@H](C#Cc1ccccc1)[C@H]1CCCC[C@@]1(N1CCOCC1)O2 19770720 SKBBHBNUUXAXJS-QQKQFIJSSA-N 418.493 4.341 30 50 HIEA CC(C)CCNC(=O)C[C@@H]1SC(=Nc2cccc(Oc3ccccc3)c2)NC1=O 746815110 WJEROVHOBRJTAH-IBGZPJMESA-N 411.527 4.250 30 50 HIEA C=C(C)CN(CC)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 55197890 ZKSSOBXODNCASM-UHFFFAOYSA-N 404.558 4.355 30 50 HIEA C[n+]1cccc([C@H]2CCCC[N@+]2(C)CC#CCC2(O)c3ccccc3-c3ccccc32)c1 245309803 GKZNKWCBZHJMBQ-GRKNLSHJSA-N 424.588 4.493 30 50 HIEA COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 677317 RNJDNAAMVTVTEL-FQEVSTJZSA-N 413.514 4.259 30 50 HIEA CC/N=C1\S/C(=C\c2cn(C(=O)CC)nc2-c2ccc(F)cc2)C(=O)N1CC 970299 USOOYURVMDWAKE-OXRKSLHJSA-N 400.479 4.052 30 50 HIEA C[C@@H](/N=C(/O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1nnnn1-c1ccccc1 328603873 HHITZPCUOWRSHI-YLEKAMJDSA-N 403.486 4.199 30 50 HIEA CCc1cccc2c(C(=O)COC(=O)c3cc(C)n(-c4cccc(C#N)c4)n3)c[nH]c12 2325874748 ZRHUNCPWUIUSMO-UHFFFAOYSA-N 412.449 4.136 30 50 HIEA C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1csc2c1CCCC2 17082553 CTLZQPCRLITJTE-UHFFFAOYSA-N 402.589 4.222 30 50 HIEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1C 8902798 SCESYDCSTKFUHC-HXUWFJFHSA-N 420.490 4.239 30 50 HIEA COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(/N=C(\C)O)cc1 15936503 SOBSDLKEBPZSSJ-UHFFFAOYSA-N 401.444 4.067 30 50 HIEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CCCN(Cc2ccccc2F)C1 827801516 OTYGKMIYCSHBEJ-HXUWFJFHSA-N 406.501 4.113 30 50 HIEA C=CCOc1ccccc1CN1CCC(C(=O)Nc2cccc(-c3ccn[nH]3)c2)CC1 11936055 VHCHTEWSRCISIG-UHFFFAOYSA-N 416.525 4.492 30 50 HIEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 19882907 ZJBSCYOVWFUVON-OAQYLSRUSA-N 410.489 4.089 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1Br 25695327 FKHZPEZWYAHEQO-KRWDZBQOSA-N 419.319 4.011 30 50 HIEA CN(Cc1c[nH]c(C#N)c1)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 95508151 ACKKIOGMTRSRNW-GOSISDBHSA-N 404.480 4.292 30 50 HIEA COc1cc(/C=N/n2c(S)nnc2-c2ccncc2)ccc1OCc1ccccc1 1244731 NQNRNMJRFDHRQA-ZVHZXABRSA-N 417.494 4.099 30 50 HIEA O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1 100970611 DGJZJCIAWLMRBY-ZHZULCJRSA-N 413.901 4.261 30 50 HIEA in-vitro COc1cc(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)ccc1C#N 460585201 KHBITCBISRELNJ-UHFFFAOYSA-N 422.916 4.015 30 50 HIEA COC(=O)[C@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@H]1c1ccccc1 1079982 GIAFOBGYEXCECD-LAUBAEHRSA-N 406.507 4.340 30 50 HIEA CCCCC(=O)N[C@](Nc1sc(C)c(CC)c1C#N)(C(=O)OCC)C(F)(F)F 3672422 MMPQYKHFKHEWDQ-KRWDZBQOSA-N 419.469 4.031 30 50 HIEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 5445527 BKOCZVFNMZCGOD-HNNXBMFYSA-N 406.663 4.311 30 50 HIEA Fc1ccc(N[C@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)cc1F 14957356 NFKIJFHTVCDVKQ-QFIPXVFZSA-N 404.464 4.231 30 50 HIEA Cc1ccccc1[C@H]1CCN(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)C1 670453192 KFWLBZXVVUFOFW-NRFANRHFSA-N 402.538 4.107 30 50 HIEA N#C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1 1875387166 SACBJACAGQIPIV-QGZVFWFLSA-N 412.371 4.069 30 50 HIEA CCCc1ccc(S(=O)(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 17089535 FGTIJUQTLPLCNQ-STZFKDTASA-N 413.455 4.120 30 50 HIEA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1O 253414392 XISVKSLWTDFDQU-SMLKNPDNSA-N 404.374 4.051 30 50 HIEA biogenic CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c([N+](=O)[O-])c1 1140086 JCTYOPFWILPMFS-UHFFFAOYSA-N 410.470 4.274 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@H](C(C)C)CC[C@@H](C)[C@@]3(O)CC[C@H]2C)cc1 253407260 VUGGHMZYUWKQCY-CZBRPBQNSA-N 406.592 4.109 30 50 HIEA COc1ccc(N2CCN(c3oc([C@@H]4C[C@@H]4c4ccc(F)cc4)nc3C#N)CC2)cc1 1775975321 HFCAJCVOEHFKPC-NHCUHLMSSA-N 418.472 4.292 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 1152179 MWBNJMBCCPNSTN-WAIKUNEKSA-N 421.468 4.369 30 50 HIEA O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1 3124323 XYNOLUFIHBEBRR-UHFFFAOYSA-N 412.263 4.119 30 50 HIEA N#Cc1ccccc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4218143 ACFGBBASKOIPEW-HSZRJFAPSA-N 412.445 4.093 30 50 HIEA in-vitro Cc1ccc(S(=O)(=O)ON=[S@@](=O)(Nc2ccccc2)c2ccc(C)cc2)cc1 4533219 YVSUATADVZHKAV-MHZLTWQESA-N 416.524 4.478 30 50 HIEA CC(C)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 4953518 LWSUGGHMDIHMTF-UHFFFAOYSA-N 415.740 4.236 30 50 HIEA COc1ccc(C(=O)/C=C/Nc2ccccc2I)cc1OC 5046839 NQRQVCIESOLXDN-MDZDMXLPSA-N 409.223 4.117 30 50 HIEA CC(/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)=C\c1ccccc1 12342812 LUTLZAWJOLEZFO-YAYDRZFQSA-N 405.550 4.353 30 50 HIEA COc1ccc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc1Br 244691696 JHNJFCFIQBMPCY-UHFFFAOYSA-N 416.363 4.226 30 50 HIEA CO[C@@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)O1 257355666 BXKJZXSXHCGWHE-IRMOCQOCSA-N 402.531 4.193 30 50 HIEA O=C(CC1=C(c2ccccc2)CCC1=O)NC1CCN(Cc2ccc(F)cc2)CC1 952987545 LPNDQILQXRWUQW-UHFFFAOYSA-N 406.501 4.113 30 50 HIEA CCOc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2C)cc1 4610965 WALDGNUIZRWTJV-CLCOLTQESA-N 405.483 4.399 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)o1 19938559 ZRRACCLSSHBJMB-LJQANCHMSA-N 416.905 4.162 30 50 HIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c(OC)c1OC 217606352 SVBOAOVFVPFBLM-AWEZNQCLSA-N 410.422 4.022 30 50 HIEA biogenic N#Cc1ccc(-c2nnc(N3CCC(CC4CC4)CC3)n2C[C@@H]2CCCCO2)cc1 2325839823 GHJNNAFEBSLHGV-QFIPXVFZSA-N 405.546 4.402 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N1 708816 MFCOQDOQWKEJDH-XMSQKQJNSA-N 409.526 4.321 30 50 HIEA biogenic N#Cc1cc2c(nc1SCCS(=O)(=O)c1nc3ccccc3s1)CCCC2 1119094 IPQOQUVTRNCIMM-UHFFFAOYSA-N 415.565 4.008 30 50 HIEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 19927963 SKLHFNPARQOLBP-JOCHJYFZSA-N 424.516 4.479 30 50 HIEA CCN(CCC#N)C(=O)CNc1c(Br)cc(Cl)cc1Br 225828165 XUSSCRBBYNYCTP-UHFFFAOYSA-N 423.536 4.039 30 50 HIEA C=CCN(CC=C)[C@H]1CCc2c(sc3ncn(Cc4ccccc4OC)c(=O)c23)C1 14956297 FBJJHCCSVKAVCB-SFHVURJKSA-N 421.566 4.046 30 50 HIEA C/C(=N/OC(=O)c1ccc(C)cc1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 100939226 GKZDMJOBRMXDFM-QQSMMYNNSA-N 404.466 4.256 30 50 HIEA Cc1nc(O)c2c(n1)[C@]1(CCCN(Cc3ccc(-c4ccccc4C#N)o3)C1)CC2 1857730156 KNPHPUITHFBKHB-XMMPIXPASA-N 400.482 4.102 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1 2190435 HGFAJJZBTMFLHG-IBGZPJMESA-N 407.482 4.229 30 50 HIEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1 2775963 GFIUKWINOSUXAA-IBGZPJMESA-N 403.544 4.322 30 50 HIEA C=C(Cl)CSc1nnc(CCNC(=O)CC2CCCC2)n1-c1ccc(F)cc1 14994460 WDTXCNHHJVGDEU-UHFFFAOYSA-N 422.957 4.490 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 100553615 BNGIKVUABZUKQY-XMSQKQJNSA-N 409.526 4.321 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)o1 102718045 MTTMZPLFDHMQFZ-QGZVFWFLSA-N 408.292 4.209 30 50 HIEA Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)c2ccc(Br)cc2)o1 1775976449 MXYIFMCOOCKTLC-UHFFFAOYSA-N 403.257 4.117 30 50 HIEA CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C(C)C 17082756 AVBBRMHBLDFLPY-UHFFFAOYSA-N 403.577 4.354 30 50 HIEA COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 135958164 BBQYJBQVSITLPJ-RKKARLDVSA-N 415.445 4.330 30 50 HIEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1 4986714 CCJKGTDWFVFPGB-SUMWQHHRSA-N 411.885 4.362 30 50 HIEA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC#N)cc1 1857526414 FTEWXXABBALLDL-UHFFFAOYSA-N 416.433 4.014 30 50 HIEA C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCC4 2183409 YHNBTYJSBUSPSV-UHFFFAOYSA-N 424.551 4.260 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1 2190436 HGFAJJZBTMFLHG-LJQANCHMSA-N 407.482 4.229 30 50 HIEA C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccco1 2522437 ISRCBBMOIILRNB-UHFFFAOYSA-N 408.405 4.474 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1O 2857090 PCJGQOYFTYSCGZ-UHFFFAOYSA-N 400.891 4.221 30 50 HIEA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)c2c1 217768522 HURQUFAJUUGEDG-CQSZACIVSA-N 418.401 4.112 30 50 HIEA biogenic COc1ccc(C(=O)Oc2cccc(/C=N/NC(=S)Nc3ccccc3)c2)cc1 2543803 XCPZJRVCCTVSRV-HZHRSRAPSA-N 405.479 4.235 30 50 HIEA CC(C)Oc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 4987391 BZTIAGUTAUZHHW-PKOBYXMFSA-N 419.477 4.207 30 50 HIEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 6819757 HQFGILQUBKETAX-WIYYLYMNSA-N 405.494 4.488 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1 170615289 XFRHIJLZQJVDCM-JTHBVZDNSA-N 410.466 4.032 30 50 HIEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 2057110 JBXKWUXIXIYJOS-SFHVURJKSA-N 410.297 4.151 30 50 HIEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 4957011 LOIFDSPLQVMMMU-ZHQJDRHOSA-N 405.454 4.420 30 50 HIEA CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(S)[nH]c(=O)c32)cc1 5564322 ZVTBNFAIUKLEJX-QGZVFWFLSA-N 424.570 4.105 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1 257355963 DXUKESFRWHAYGS-QSZSUORZSA-N 416.558 4.391 30 50 HIEA C=CCn1c(SCC(=O)OCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 688697 HDYIMRWACKYCIS-UHFFFAOYSA-N 410.539 4.119 30 50 HIEA biogenic CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 814112 QBMQAOHTZLIRAA-QFIPXVFZSA-N 420.440 4.161 30 50 HIEA N#C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1 1875387165 SACBJACAGQIPIV-KRWDZBQOSA-N 412.371 4.069 30 50 HIEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 6785927 NZRPFOMIBMYOQO-GOSISDBHSA-N 403.837 4.094 30 50 HIEA COc1cccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1OC 1115692 LRRKSNCSIUTZDG-VXLYETTFSA-N 419.304 4.270 30 50 HIEA OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6844628 PJDOLCGOTSNFJM-UHFFFAOYSA-N 400.081 4.353 30 50 HIEA in-vitro C#CCN(Cc1ccco1)C(=O)c1cc(COc2ccc(OC)c3ccccc23)on1 12431744 LNMNMOHZTJBUMG-UHFFFAOYSA-N 416.433 4.284 30 50 HIEA Cc1ccccc1N=C(O)[C@@H](C)N1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1 328606921 TYPXNLORIHCVEX-ROMRWMGNSA-N 417.513 4.470 30 50 HIEA CCOC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 4486180 XIGWSKUVXYICKK-AQTBWJFISA-N 412.486 4.435 30 50 HIEA COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 19536193 NXMOOZGTEGJPGD-JOCHJYFZSA-N 411.498 4.245 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(C)cc1 1077030 FAHVQYNDFVDNML-UHFFFAOYSA-N 400.454 4.449 30 50 HIEA CC(=O)Oc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1[N+](=O)[O-] 1136470 MARHMCJJUDKOGA-DHDCSXOGSA-N 414.464 4.424 30 50 HIEA COc1c(O)ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1[N+](=O)[O-] 1136482 YRQIWFGKTZYKPG-UNQHAAFXSA-N 419.846 4.196 30 50 HIEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1 1215582 RQJKMHQEQGTWJX-RGVLZGJSSA-N 419.846 4.129 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 9015404 JCSLPJJDXISDHZ-OAQYLSRUSA-N 400.434 4.182 30 50 HIEA OC[C@]1(CCc2ccccc2)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 12576390 GQTCBKWWKULQAU-MHZLTWQESA-N 411.549 4.084 30 50 HIEA CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1 100006903 BOKLYDRAFNRXJR-IBGZPJMESA-N 413.470 4.454 30 50 HIEA CC1(C)OB(c2ccc3oc4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3c2)OC1(C)C 199907887 IALWSEKANFQUBL-UHFFFAOYSA-N 420.123 4.184 30 50 HIEA in-vitro C#CCN1C(=O)S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C1=O 1164683 ACYHHRVYILKMKZ-KBVGCWLLSA-N 424.316 4.305 30 50 HIEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 6819515 XCUAMRSWBNLVNZ-NVXWUHKLSA-N 409.869 4.131 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1107226 IVBIIYKBHXZVET-VBKZILBWSA-N 424.478 4.191 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 16975027 RFWDKHYWTWARBD-HXUWFJFHSA-N 415.405 4.081 30 50 HIEA C=CCn1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21 2279459 HWSPNPNBEMURKP-ZHACJKMWSA-N 424.420 4.202 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 5727979 VGJRRHQWCQXACQ-OAQYLSRUSA-N 405.473 4.463 30 50 HIEA CNC(=O)O[C@@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccc(Br)cc3)cc2)O1 71769387 PFOCNVBPIJSPTF-ICSRJNTNSA-N 416.271 4.169 30 50 HIEA CC(C)(C)OC(=O)n1c([Si](C)(C)C)cc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 208352677 VLJLSPOXSVYSOZ-UHFFFAOYSA-N 415.415 4.269 30 50 HIEA N#C[C@@H]1N(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCC[C@@]12CCCCO2 252550141 SALCTFOVNQOFPB-LPHOPBHVSA-N 406.408 4.183 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 19770272 JIAZCSREDLLJMN-BTYIYWSLSA-N 413.489 4.152 30 50 HIEA Cc1c(CCC(C)C)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 19833848 URILDKZRWDEKEE-UHFFFAOYSA-N 419.573 4.390 30 50 HIEA C=CCn1c(COc2ccccc2F)nnc1SCCN(C)Cc1ccccc1 253433649 ZQYFUVSKUDAXBX-UHFFFAOYSA-N 412.534 4.406 30 50 HIEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2)cc1 630816 MOSHTOKYUPKAHB-GOSISDBHSA-N 421.478 4.028 30 50 HIEA COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1OC 864374 UKYUDHVJWJPQCG-DSNGMDLFSA-N 423.509 4.103 30 50 HIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(F)cc2)C1=O 4321370 ZRQRPPPAMPWKMF-WJDWOHSUSA-N 414.414 4.278 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 4906677 BQNMQLQKJNOVGJ-VGOFRKELSA-N 409.526 4.321 30 50 HIEA biogenic CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@H]2c1cccnc1 13003606 XGQDZOFQHOMEGP-LJQANCHMSA-N 403.511 4.447 30 50 HIEA COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)ccc1OC(C)C 4987374 FHFBQEAYRARDPX-PKOBYXMFSA-N 421.493 4.192 30 50 HIEA C=CCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 12455870 DVYWDYRMPIRCDV-OAHLLOKOSA-N 419.472 4.158 30 50 HIEA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2c[nH]c(C#N)c2)C1 95501074 SARKGDLJAPLCRK-HNNXBMFYSA-N 400.910 4.179 30 50 HIEA CS[C@H](CNC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2)c1cccc(Cl)c1 1875257424 GDYLWELPAKEBRK-QNDYCBLQSA-N 420.918 4.030 30 50 HIEA C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1O 13124551 AATANFHXEWNWNX-UHFFFAOYSA-N 423.523 4.177 30 50 HIEA aggregator CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1 17081890 CTXJCTBCGNUMBG-WQEJZQBCSA-N 400.479 4.042 30 50 HIEA COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(C)C)cc3)C(=O)N2C)cc1 55520516 AKUJKCGQDDKMQZ-COPMAWBXSA-N 411.527 4.409 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H](C)CC2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N=N1 2325894886 WIEHIZBJRRKFIA-QBUWPKIASA-N 416.566 4.415 30 50 HIEA COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)Nc2ccccc2)cc1 4231417 VXZHEJOHXUMFLP-BUVRLJJBSA-N 419.506 4.373 30 50 HIEA C=CCN(CC=C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 19841188 LKRHYHYGIFHIHC-UHFFFAOYSA-N 402.542 4.131 30 50 HIEA CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 97950732 WCUNBJVCDMQLFQ-UHFFFAOYSA-N 414.575 4.119 30 50 HIEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc4c3COCC4)n2)cc1OC 2325866566 PVTIPTZUWHKOKD-QGZVFWFLSA-N 420.490 4.390 30 50 HIEA COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2ccccn2)cc1 1481096 JABQEEWIEIJIPT-QFIPXVFZSA-N 414.461 4.490 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 19770231 XKYPLGHGIXQHAK-DYESRHJHSA-N 413.489 4.152 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(F)cc1 100191166 YKHOZUFFJPGURJ-WIJYMUHASA-N 422.500 4.145 30 50 HIEA N#Cc1ccc(-c2nnc(N3CCC(CC4CC4)CC3)n2C[C@H]2CCCCO2)cc1 2325839822 GHJNNAFEBSLHGV-JOCHJYFZSA-N 405.546 4.402 30 50 HIEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccs2)C1=O 4663649 RZUCKJSHIJOXMB-UVTDQMKNSA-N 402.453 4.200 30 50 HIEA C=CCN(CC=C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(OC)c4)c(=O)c23)C1 19145692 GHKXLIOQAQJRAR-GOSISDBHSA-N 421.566 4.046 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(N(C)C)cc1 2910665 CHEBPMJXKFXPAR-KSFYIVLOSA-N 422.550 4.349 30 50 HIEA C=CCN1C(=O)[C@@H](Cc2ccc(OCC)cc2)S/C1=N/c1ccc(C(=O)O)cc1 13154510 PALDENOMWCZACN-VCGVYRDQSA-N 410.495 4.144 30 50 HIEA O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccc(C(=O)N2CCCc3ccccc32)c1 828327176 DSMBZMUWUMEIAN-PGMHBOJBSA-N 424.456 4.377 30 50 HIEA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3n2)cc1 649068 JYCVCVAWTABLPY-UHFFFAOYSA-N 419.391 4.466 30 50 HIEA CCOc1cc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)ccc1O 1175858 DGRAHKHGLHXDKG-XQQQEEOESA-N 417.465 4.487 30 50 HIEA Cn1nc(C(F)(F)F)cc1C(=O)Nc1c(F)c(F)c(Br)c(F)c1F 2779066 ZCANTRYXRJDRLQ-UHFFFAOYSA-N 420.082 4.010 30 50 HIEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 4915951 CLUKQSKTHOMFSS-GXFFZTMASA-N 402.859 4.314 30 50 HIEA CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 5607724 NCRZJAZEOVYPSY-HSZRJFAPSA-N 419.500 4.498 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 19624796 HCSHYXMJDOYAPH-CVDCTZTESA-N 402.494 4.396 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 19925560 QGJZULCMKPJIBW-SPLOXXLWSA-N 423.490 4.011 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1201720 ZFTRXPQENLFWAQ-HTAPYJJXSA-N 418.449 4.129 30 50 HIEA C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 12416607 YYSXJROZRYMJIM-OAQYLSRUSA-N 405.454 4.072 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1Br 25695323 FKHZPEZWYAHEQO-QGZVFWFLSA-N 419.319 4.011 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 100560043 BHFJGTSHHZWYLB-WZONZLPQSA-N 403.478 4.317 30 50 HIEA O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1 253402304 GGAJEMHHNRPRLX-BDBXIWDTSA-N 412.397 4.442 30 50 HIEA biogenic N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(Cc2ccccc2)CC1 1775975071 DDGBRGYUQUWLKS-SFTDATJTSA-N 402.473 4.279 30 50 HIEA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1 1059452 GBEKCUGDLMALGM-UHFFFAOYSA-N 419.506 4.423 30 50 HIEA C=CCSc1nnc(N2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)s1 4686094 DWCPMZSKQRHERC-CQSZACIVSA-N 415.515 4.483 30 50 HIEA COc1cccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c1OC 252429504 XKSPHWBJOVYQFM-UHFFFAOYSA-N 409.298 4.440 30 50 HIEA Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 5818322 GNCDVUBONBOQJP-KRWDZBQOSA-N 409.442 4.077 30 50 HIEA C=CCOc1cccc(C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ncccn4)c3O2)c1 12160016 LPBAEUYTMRXCBJ-LJQANCHMSA-N 421.884 4.095 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br 2981097 OUHONBWMSRSLLW-GOSISDBHSA-N 404.304 4.370 30 50 HIEA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1 5051484 UKKFMVZZKJGESY-UHFFFAOYSA-N 405.479 4.114 30 50 HIEA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 12709844 TVHDFRJNBBQEAY-QFIPXVFZSA-N 422.544 4.499 30 50 HIEA COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55100112 ZBJVBMWQPLDUEG-MRXNPFEDSA-N 415.530 4.113 30 50 HIEA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)cc1 1875363192 ZTNQJKDYULAKLO-UHFFFAOYSA-N 422.466 4.012 30 50 HIEA N#Cc1ccc(OCCOC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)cc1 2325729469 RYHIJGGCVIZRSY-KPKJPENVSA-N 400.434 4.168 30 50 HIEA C#CCCC1(CCC(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)N=N1 2325894815 QWFTVBAZDCSOGW-UHFFFAOYSA-N 404.873 4.012 30 50 HIEA CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(C)(C)C(=O)NCC#Cc1ccccc1 253420036 SSWZTSXEIRTDRI-NRFANRHFSA-N 406.526 4.447 30 50 HIEA COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)ccc1OC(C)C 4987371 FHFBQEAYRARDPX-HKUYNNGSSA-N 421.493 4.192 30 50 HIEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1ccccc1)C2 14748857 SITXGCPYXPUUBQ-NRFANRHFSA-N 406.574 4.075 30 50 HIEA C#CCSc1nnc2n(CC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2999748 RRQOBWDBZNQOTD-UHFFFAOYSA-N 404.539 4.061 30 50 HIEA biogenic Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 18254747 RRGANGIPNIAZHF-UHFFFAOYSA-N 409.540 4.323 30 50 HIEA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)OC(C)=O)C1 257358557 VDMRSWDDYYBJOQ-DWAKBZQMSA-N 402.531 4.382 30 50 HIEA CCOc1ccccc1/C=N/n1c(S)nnc1-c1ccccc1Br 5874764 IRZOFGGJGPCFEX-YBFXNURJSA-N 403.305 4.277 30 50 HIEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C[C@H]1CCCO1)c1ccnc2ccccc12 252504746 FIMKMPPZIRPLIB-MXMQGQNVSA-N 406.526 4.285 30 50 HIEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1 1131182 NLGXSRAGUXTLET-MZNJEOGPSA-N 418.493 4.015 30 50 HIEA C#C[C@](C)(CC)NC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 1421914 VXOCTEILHCVIAM-OAQYLSRUSA-N 412.415 4.045 30 50 HIEA C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1O 4808901 ANMZBPNVBMWNCX-UHFFFAOYSA-N 424.570 4.014 30 50 HIEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)CCn1ccc3ccccc31)CC2 328606484 RSSPUOIOZDFDLZ-QGZVFWFLSA-N 407.518 4.160 30 50 HIEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N1 708818 MFCOQDOQWKEJDH-PGRDOPGGSA-N 409.526 4.321 30 50 HIEA biogenic COc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1OCc1ccccc1 1743051 CAVGSXRKAZSBSQ-LGUFXXKBSA-N 401.510 4.430 30 50 HIEA C=CCNc1nc(Nc2ccc(F)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 2495680 GIRKKFDZOPUPOM-UHFFFAOYSA-N 411.281 4.224 30 50 HIEA biogenic O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4913989 MUDYKRAOWOUZJA-NEPJUHHUSA-N 402.859 4.314 30 50 HIEA CCn1cc(/C(O)=N/c2nnc(C(F)(F)F)s2)c(=O)c2cc(Cl)ccc21 32598230 SBHHUYVUFRAWCP-UHFFFAOYSA-N 402.785 4.181 30 50 HIEA COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cc(Cl)ccc3Cl)S2)cc1 1221172 LDQQBJIDDDYHHM-PPAWOMOGSA-N 408.310 4.166 30 50 HIEA C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(OC)c(OC[C@@H]2CCOC2)c1 12157250 HGBIANQRUPUNDD-OAQYLSRUSA-N 410.514 4.001 30 50 HIEA N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(c2ccc(F)cc2)CC1 1775976778 USIVXWQOHXGDAD-WOJBJXKFSA-N 406.436 4.422 30 50 HIEA C[C@H]1CCc2nc([C@@H](C#N)C(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)sc2C1 2325737879 FHKAGBHDLONTLZ-MDTICFBFSA-N 423.519 4.082 30 50 HIEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nncn3C)c2C#N)C1 10800092 UCRNLRUUYOZBSD-GFCCVEGCSA-N 403.577 4.020 30 50 HIEA Cc1ccc(S(=O)(=O)NN=C[C@@]23[C@@H]4c5ccccc5[C@@H]2c2ccccc2[C@@H]43)cc1 257355762 COUAMXYFPQBXNB-SWIJEOLNSA-N 400.503 4.286 30 50 HIEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 17084393 UHRNKOCDBQFNOA-MAVBTGMRSA-N 411.527 4.292 30 50 HIEA CCCCOc1ccc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 137417058 YYPIXZMSBXDHKL-DAVBRLECSA-N 404.470 4.374 30 50 HIEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1cccc(CCCO)c1 328606316 RBBYTWPJRAPITJ-REWPJTCUSA-N 405.498 4.471 30 50 HIEA Cc1cc(C)c(NC(=O)[C@H](C)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)c(C)c1 1875252304 FOCVYBGJGGLHAI-IBGZPJMESA-N 418.541 4.161 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1F 100191079 KTXJZMOTNISJKY-WOOPDLCSSA-N 422.500 4.145 30 50 HIEA Cc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@@H](c4ccccc4)CC3=O)NC2=O)cc1C 1740818098 APJJQDQVYNKESY-MOPGFXCFSA-N 402.494 4.169 30 50 HIEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(OC)c2)cc1 18156893 FMGWXPOAWWMZAA-JOCHJYFZSA-N 415.445 4.487 30 50 HIEA COc1cccc(Cn2cc(/C=N\NS(=O)(=O)c3ccccc3)c3ccccc32)c1 32577589 BGGNHJCEOJLNHD-IWIPYMOSSA-N 419.506 4.011 30 50 HIEA CCCN(CC#Cc1ccccc1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1C 55369493 CZKFOUCSXSTIDY-HSZRJFAPSA-N 404.510 4.016 30 50 HIEA Cn1cc([C@H]2[C@H](C/N=C(/O)CCc3ccc(Cl)cc3)CC(=O)N2C(C)(C)C)cn1 328603777 HEYGJZHENPSPHE-HRAATJIYSA-N 416.953 4.351 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 19810892 SJTIEWCWKFTFRQ-QVKFZJNVSA-N 409.507 4.291 30 50 HIEA CC[C@@H](C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O 1196822 JLKZSNDEWBYHLO-YJYMSZOUSA-N 421.522 4.148 30 50 HIEA Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 3104969 VZQIZBQWSCVFAT-UHFFFAOYSA-N 412.462 4.347 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 6786343 STQBMBIEDYWLLZ-KRWDZBQOSA-N 406.265 4.218 30 50 HIEA CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 19720112 XGKOGYWORGJOMD-OAQYLSRUSA-N 421.493 4.349 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 19907278 KHAISCFGBMCSKS-GAJHUEQPSA-N 421.468 4.369 30 50 HIEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 19761742 DYGNMEGRRAMJRY-VLIAUNLRSA-N 401.890 4.030 30 50 HIEA biogenic C#Cc1cccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1 12713631 ZHKYQELUXPSWBT-QHCPKHFHSA-N 404.554 4.093 30 50 HIEA C/C(O)=N/C[C@@H]1CCn2ncc(C(=O)Nc3ccc(Oc4cccnc4)c(C)c3)c2C1 328606819 TWBBNKWXTZMLSJ-QGZVFWFLSA-N 419.485 4.170 30 50 HIEA CCOc1ccccc1[C@H]1CC(=O)N(N(C)C)C2=C1C(=O)C[C@@H](c1ccccc1)C2 1429777 KONOUAZLPLFOKH-AZUAARDMSA-N 404.510 4.279 30 50 HIEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1C1CC1 11815924 LCFGCCBYLYZTPQ-UHFFFAOYSA-N 415.497 4.030 30 50 HIEA O/C(=N/Cc1nc(C2CC2)cs1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328606821 TWIAUUMJKDAAQV-GHTZIAJQSA-N 408.527 4.500 30 50 HIEA C=CCNC(=O)c1c(-c2cnc3ccccc3c2C(=O)NCC=C)cnc2ccccc12 3191189 PHCFIDCQJKPAMF-UHFFFAOYSA-N 422.488 4.282 30 50 HIEA COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 19771173 YDCQRRZOHXVNOS-XMMPIXPASA-N 417.505 4.449 30 50 HIEA N#Cc1cccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 622059 CVLOUTPKZUJTGV-HSZRJFAPSA-N 412.445 4.093 30 50 HIEA in-vitro CCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 4951603 GLYGRDINHXBZBT-JOCHJYFZSA-N 403.482 4.087 30 50 HIEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]1CC2 4957026 BJIZUXWOJCFDQX-AHGRHQQFSA-N 405.454 4.420 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1F 6420784 VKFDASYKYSZGHD-HXUWFJFHSA-N 407.397 4.211 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1 1152180 MWBNJMBCCPNSTN-MWTRTKDXSA-N 421.468 4.369 30 50 HIEA COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 55100110 ZBJVBMWQPLDUEG-INIZCTEOSA-N 415.530 4.113 30 50 HIEA CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(OC)c1 170615291 XFRHIJLZQJVDCM-FYYLOGMGSA-N 410.466 4.032 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1107224 IVBIIYKBHXZVET-JLTOFOAXSA-N 424.478 4.191 30 50 HIEA COc1ccc(-n2ncc([C@@H](C)NCc3ccc(C#Cc4cncnc4)cc3)c2C)cc1 14958487 MGBKAQTZWWCKNG-LJQANCHMSA-N 423.520 4.230 30 50 HIEA N#Cc1cc(F)cc(C2(C(=O)Nc3ccc4nc(CN5CCCCC5)[nH]c4c3)CC2)c1 1257427330 GOGDBLZHJSMJAS-UHFFFAOYSA-N 417.488 4.230 30 50 HIEA CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 4914261 MFVZCQOGOXURSR-UZLBHIALSA-N 421.493 4.107 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC 2063596 FVRSFIMETMJNLJ-OAQYLSRUSA-N 413.514 4.261 30 50 HIEA COc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl 2883475 WAZPYRFPKFFHGF-UHFFFAOYSA-N 421.819 4.346 30 50 HIEA CO[C@@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 257355667 BXKJZXSXHCGWHE-SRENHVRVSA-N 402.531 4.193 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 1107227 IVBIIYKBHXZVET-XOBRGWDASA-N 424.478 4.191 30 50 HIEA O=C(O)c1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 4734390 IOUOGVAXDBFUIR-UHFFFAOYSA-N 414.870 4.286 30 50 HIEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)ccc2O1 13123438 ILTGJUUOUMYSPI-ZUOKHONESA-N 421.474 4.443 30 50 HIEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 2055286 BLHKIUDKPDLLFR-GOSISDBHSA-N 404.304 4.370 30 50 HIEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1 2784260 SWRFQWIGVHMEBX-FQEVSTJZSA-N 403.544 4.488 30 50 HIEA Cc1cc(=O)oc2cc(Oc3cc(C#N)c(C#N)cc3-n3nnc4ccccc43)ccc12 2860492 LPAFGYDMOJLSPC-UHFFFAOYSA-N 419.400 4.371 30 50 HIEA COc1ccc2ccc(OC)c(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2c1 2995839 SBXJTACROCBTPJ-BRJLIKDPSA-N 419.506 4.389 30 50 HIEA COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1OCc1ccccc1 19771563 HKCXBBVMGLCVKI-ZXVVBBHZSA-N 415.537 4.426 30 50 HIEA COc1ccc(-c2c(C#N)c(SCC(=O)Nc3nccs3)nc3c2CCC3)cc1 1110922 SCYMGCQAGGEBMT-UHFFFAOYSA-N 422.535 4.305 30 50 HIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1OC 253413702 VMEIMXFVXLAXGI-VBNMEBLOSA-N 418.401 4.354 30 50 HIEA biogenic CC(C)Oc1ccc(C#N)cc1NC(=O)N[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 1875334349 KQKPKJABJSUCRZ-QGZVFWFLSA-N 418.501 4.012 30 50 HIEA C=CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(C)cc3)c3ccccc32)SC1=S 13810264 KQHVSZCVEODREQ-HNENSFHCSA-N 406.532 4.299 30 50 HIEA Cc1ccc(S(=O)(=O)OCCc2ccc(C(C)(C)C3=NC(C)(C)CO3)cc2)cc1 22016872 BGUOPDZOVDIWLE-UHFFFAOYSA-N 415.555 4.428 30 50 HIEA C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 1441978 VICIWGFWSLGFNN-KRWDZBQOSA-N 418.280 4.345 30 50 HIEA CCCCCCCC(=O)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1738081 IYAUMDBHRRNICE-QINSGFPZSA-N 407.517 4.188 30 50 HIEA COc1ccc(-c2oc(/N=C/N3CCOCC3)c(C#N)c2-c2ccc(OC)cc2)cc1 18324438 DMDYKLQVNPROFL-WGOQTCKBSA-N 417.465 4.494 30 50 HIEA C#CCN(CC=C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 20210887 AXISVDYPLSTABQ-UHFFFAOYSA-N 402.538 4.034 30 50 HIEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 2820117 RFDUGSHJOSNZTE-FQEVSTJZSA-N 403.544 4.320 30 50 HIEA C=CCOc1ccccc1CN(Cc1ccncc1)CC1CCN(CCOC)CC1 12306731 UAWYRCWCHYTAMF-UHFFFAOYSA-N 409.574 4.007 30 50 HIEA CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3s2)c(C#N)c1C 16474252 ZOOWKLZCSIMBDA-UHFFFAOYSA-N 417.537 4.445 30 50 HIEA COc1ccc(OC)c(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 1251515 PYDDFBVISASNAB-AWQFTUOYSA-N 409.298 4.440 30 50 HIEA C=C1C[C@@H]2[C@H]3C=C(OC)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O 254379755 WNAXMHYJJJYQJJ-AYQIXKHHSA-N 412.526 4.325 30 50 HIEA Cc1ccc(C(=O)CC(C)(C)CC(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)cc1 461742332 IXESAYMWZABTTP-UHFFFAOYSA-N 415.497 4.384 30 50 HIEA C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](C)c3ccccc3)nc21 856941 LDIVQUONBUTDFJ-OAHLLOKOSA-N 403.511 4.135 30 50 HIEA C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1ccc2ccccc2c1 4478031 AQZCNQQEFCXVMI-XIEYBQDHSA-N 415.545 4.451 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cccnc1 8471313 SNQIUCGOUSCZGG-UHFFFAOYSA-N 403.870 4.049 30 50 HIEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 8739436 ASBNPVSCZNDJOW-QFIPXVFZSA-N 423.509 4.255 30 50 HIEA O=C(C1=C(O)C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1)c1ccccc1 9014998 ARMYTVPRTHJAQN-FQEVSTJZSA-N 400.390 4.378 30 50 HIEA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3C[C@@]21C 214463449 CZIVBXRTZPPALG-WHVTUKPPSA-N 402.918 4.218 30 50 HIEA Cc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1 252428731 XNMTUWSDEQIYCH-NPTWTIHLSA-N 406.869 4.295 30 50 HIEA CSc1nn(-c2ccccc2)c(NC(=O)C[C@@H](CC#N)c2ccccc2)c1C#N 483132129 SYJSYFAULAAKGD-QGZVFWFLSA-N 401.495 4.492 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(F)c1 666679 VXLMVFZGDZNLJP-SBUREZEXSA-N 421.468 4.369 30 50 HIEA COc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1OC 1473659 XKSPHWBJOVYQFM-AWQFTUOYSA-N 409.298 4.440 30 50 HIEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)Nc1ccccc1-2 2073795 KPVFHZRVJRXXEF-SFHVURJKSA-N 406.467 4.106 30 50 HIEA COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 5645103 RCLICUPFHSYULZ-QFIPXVFZSA-N 417.509 4.333 30 50 HIEA O=C(CC[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1)NCc1ccccc1Cl 12455916 VTWZIZWYONXKQN-FQEVSTJZSA-N 408.929 4.027 30 50 HIEA CC(C)(C)OC(=O)N1CC[C@H](/N=C(/O)c2ccc(-n3cccn3)c(F)c2)C(C)(C)C1 328589533 HHDUHFGNXRCXCM-SFHVURJKSA-N 416.497 4.352 30 50 HIEA Cc1ccc(/C(O)=N/C[C@@H]2CC(=O)N(C)[C@H]2c2cnn(Cc3ccccc3)c2)c(C)c1 328603490 GEGCZHFSHAXANJ-GBXCKJPGSA-N 416.525 4.072 30 50 HIEA Cc1ccc(NC(=O)C[C@H]2CC3=C(C[C@H](c4ccc(C)cc4)CC3=O)NC2=O)cc1 334160425 DNHSXOUWERSFRA-RBUKOAKNSA-N 402.494 4.169 30 50 HIEA C=C(C)CN(CC)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12280654 URTLZGTVKCWJLH-HSZRJFAPSA-N 416.949 4.094 30 50 HIEA C=CCN1C(=O)/C(=C/c2cccc(OC(=O)c3ccc(OC)cc3)c2)SC1=S 16156109 YXOKYLAZXAUYKA-AQTBWJFISA-N 411.504 4.302 30 50 HIEA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 19227850 UHYSLNZBZAGVNZ-NRFANRHFSA-N 413.514 4.259 30 50 HIEA C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1OCC 1058063 PKZLOINHTSNMBU-UHFFFAOYSA-N 414.556 4.246 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cccc([N+](=O)[O-])c1 2859326 CUJPRTRNYKEKOK-UHFFFAOYSA-N 409.471 4.079 30 50 HIEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(C)c([N+](=O)[O-])c1 4189091 XRRLYOGTZUVJFH-JBZDTAIVSA-N 421.453 4.134 30 50 HIEA Cc1ccc(S(=O)(=O)OC2CC(C)(C)N(OC(=O)c3ccco3)C(C)(C)C2)cc1 4578062 ADYUSHADFHYGGH-UHFFFAOYSA-N 421.515 4.087 30 50 HIEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc(OC)c1OC 6004638 FQZMDTNKFNUQPY-KEBDBYFISA-N 404.879 4.169 30 50 HIEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccs2)s1 6460045 DLBXTRPLFPABMA-INIZCTEOSA-N 423.475 4.437 30 50 HIEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1C 1115543 ARERCEVZHJCFSL-UHFFFAOYSA-N 408.527 4.487 30 50 HIEA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1O 253414391 XISVKSLWTDFDQU-HNIBHBHRSA-N 404.374 4.051 30 50 HIEA biogenic N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCN(c2ccccc2F)CC1 1775975679 JYULNFSOMAYEQR-ZWKOTPCHSA-N 406.436 4.422 30 50 HIEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc21 1058447 DEVZHGLUAQGWAE-UHFFFAOYSA-N 417.494 4.099 30 50 HIEA Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(C(C)C)cc3)c2c1C#N 2380489 UILGBNPAVMKMJB-FQEVSTJZSA-N 414.509 4.031 30 50 HIEA CCN1CCCC[C@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1 65385973 SECAFTPWAMCLJA-FQEVSTJZSA-N 405.567 4.497 30 50 HIEA NS(=O)(=O)c1cc(C(=O)/C=C/c2csc3ccccc23)ccc1Br 408515657 OZWMGINJRXLKCA-SOFGYWHQSA-N 422.325 4.207 30 50 HIEA COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S1 1220219 XQFQTFARWRCVCJ-PPAWOMOGSA-N 408.310 4.166 30 50 HIEA OCCC#Cc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 12714161 MOTSZMGZKQPYPF-HHHXNRCGSA-N 424.629 4.056 30 50 HIEA COc1ccccc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CCC2 18045026 HUAMJDVIJCKOHL-QFIPXVFZSA-N 403.482 4.005 30 50 HIEA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 19878935 SUWOJDAZDIKAIC-HZHRSRAPSA-N 411.527 4.045 30 50 HIEA CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 4914270 MFVZCQOGOXURSR-OXQOHEQNSA-N 421.493 4.107 30 50 HIEA N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccc(Br)c2)n1 3372232 HVMJPRUFCZYHEJ-UHFFFAOYSA-N 409.287 4.156 30 50 HIEA Cc1ccc(NC2(C(=O)N3CCN(c4ccccc4C#N)CC3)CCCCC2)cc1 1506404373 HILWBBAGSWPHDB-UHFFFAOYSA-N 402.542 4.330 30 50 HIEA C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 1423080 ZYAGXGRYTYEMNA-IBGZPJMESA-N 404.367 4.086 30 50 HIEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCCCCC3)nc2c1=O 72432167 ABBGCYSOFPMOFS-UHFFFAOYSA-N 410.905 4.019 30 50 HIEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(C)cc1 100635488 MVBMZSPVANJNCA-LXGWOEDASA-N 418.537 4.315 30 50 HIEA C#CCCCCCC(=O)N1[C@H]2CC[C@@H]1[C@@H](F)[C@H](NC(=O)c1ccc(CCC)s1)C2 2325872238 OEQUVSZKHDDCRA-VGYLUTEMSA-N 418.578 4.484 30 50 HIEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 4512554 VFBOSKAMQYEQDM-JCMHNJIXSA-N 412.445 4.067 30 50 HIEA C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 4820649 IBLXKRDYAKKYFR-OAQYLSRUSA-N 421.497 4.136 30 50 HIEA CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 6819462 ZOXKBZXTHZDKGZ-AEFFLSMTSA-N 421.493 4.107 30 50 HIEA C=CCOc1c(I)cc(CNCCc2ccccc2)cc1OC 20406698 QEOXOGBDGHCFHX-UHFFFAOYSA-N 423.294 4.197 30 50 HIEA O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)CCCC3 1183721 SRIAJLIZKGCQEW-FOKLQQMPSA-N 420.450 4.387 30 50 HIEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 9045395 AXWQNCWUNQJPTH-KRWDZBQOSA-N 416.246 4.353 30 50 HIEA CC(=O)Nc1ccc(N/C=C(Cl)\C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 12379621 RDQQAKMPDXNYPZ-QPFYDBMPSA-N 418.797 4.051 30 50 HIEA CCCCCCCCCCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 97976954 HRBBOFDOAJDYSH-UHFFFAOYSA-N 413.360 4.107 30 50 HIEA Cc1ccc(S(=O)(=O)/N=C(/N=S2CCCC2)C(Cl)(Cl)Cl)cc1 4576688 RSHBQULYLTVUEG-LDADJPATSA-N 401.768 4.048 30 50 HIEA C=C(C)C(=O)OCCOc1ccc(/C(C)=N\N=c2/sc3ccccc3n2C)cc1 5943766 YVXIFETZIYNGST-PWLATROYSA-N 409.511 4.063 30 50 HIEA C=CCOc1cccc(C(=O)N2CCC[C@@H]3CN(CCc4ccccc4)CC[C@@H]32)c1 12279498 CSJSYZFOLJPBBS-NOZRDPDXSA-N 404.554 4.421 30 50 HIEA Cc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 12514757 AQPLGRYVAWVUSY-UHFFFAOYSA-N 409.536 4.117 30 50 HIEA OCCC#Cc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 12714157 MOTSZMGZKQPYPF-MHZLTWQESA-N 424.629 4.056 30 50 HIEA N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCN(c2ccccc2F)CC1 1775975674 JYULNFSOMAYEQR-QZTJIDSGSA-N 406.436 4.422 30 50 HIEA C#CCCC1(CCC(=O)N[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)N=N1 2325886081 KMKHCFZWHREKNG-GOSISDBHSA-N 416.481 4.056 30 50 HIEA C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 5063556 ACVCXDKAHNLJMV-KRWDZBQOSA-N 420.538 4.239 30 50 HIEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1csc(C)c1CC 17089355 CCESAKODKVPGIM-UHFFFAOYSA-N 412.584 4.472 30 50 HIEA COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 1059982 PWOJAVYKEGYTRP-HXUWFJFHSA-N 420.484 4.416 30 50 HIEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1 5490544 PTYSQJROJTUCIN-NRFANRHFSA-N 402.425 4.308 30 50 HIEA O=[N+]([O-])c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 16319402 IVZLWJUDOSWREK-UHFFFAOYSA-N 415.858 4.496 30 50 HIEA COC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C1=O 19898454 CUVOUHXXDTVHJD-YBEGLDIGSA-N 404.388 4.073 30 50 HIEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 20134977 FHRVOYGQHSWVAA-JOCHJYFZSA-N 406.526 4.305 30 50 HIEA C#CCOc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC 2980588 YQXSKEODOUOWRV-UHFFFAOYSA-N 411.251 4.322 30 50 HIEA CCOc1ccc2nc(/N=C3\N=C(O)C[C@H](c4ccc(OC)cc4)N3)nc(C)c2c1 8686431 KQAQQNMXXWWOOB-LJQANCHMSA-N 405.458 4.024 30 50 HIEA aggregator O=C(/C=C/N1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc(OC(F)F)c1 20028605 DTTGXMGPWAIOME-CMDGGOBGSA-N 406.860 4.456 30 50 HIEA CN/C(=N\c1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 96544392 CTJUWNGKZMQRED-MRXNPFEDSA-N 405.882 4.060 30 50 HIEA COc1ccc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)cc1OC 2326222 MFZVNKLIKIFAKN-ZNGUSHDYSA-N 400.891 4.365 30 50 HIEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 5607710 DDQKBSIXLKCBKA-JOCHJYFZSA-N 405.473 4.463 30 50 HIEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C[C@H](C)CC)CC2)C1=O 299758787 LTHAGHVMBMWHGY-QFQXNSOFSA-N 423.601 4.081 30 50 HIEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1 1775976727 UFFQPRZJNZRRKW-NHCUHLMSSA-N 402.473 4.279 30 50 HIEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1Br 1130771 QDYIKFYWVMKVIL-QGZVFWFLSA-N 410.267 4.191 30 50 HIEA CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 1445522 VWMBEBZZYJEAFW-HXUWFJFHSA-N 424.447 4.309 30 50 HIEA N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCn1cc([N+](=O)[O-])cn1 2782614 SFMPKRMGNWHSJR-UHFFFAOYSA-N 405.361 4.494 30 50 HIEA COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc(OC)c1O 15016540 JEPRIOUQQZUPMN-PXNMLYILSA-N 404.875 4.263 30 50 HIEA Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(O)cc3)c2C#N)cc1 20841046 GCCMTLYFEGJHTM-UHFFFAOYSA-N 400.463 4.063 30 50 HIEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1128434 AULLNRQKRVBVQD-NRFANRHFSA-N 423.513 4.211 30 50 HIEA O=[N+]([O-])c1ccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 32617905 GVBXPKGHHDRVEP-PLRJNAJWSA-N 400.482 4.336 30 50 HIEA CCOc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 4951600 GLYGRDINHXBZBT-QFIPXVFZSA-N 403.482 4.087 30 50 HIEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 5595921 PCYISRJYFQJHBD-HKUYNNGSSA-N 415.848 4.236 30 50 HIEA COc1cc(C#N)ccc1CN1CCC[C@H](c2nn(-c3ccccc3)cc2C(=N)O)C1 328603288 FJTWXRXESFEFHI-IBGZPJMESA-N 415.497 4.016 30 50 HIEA C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCC3 628401 OARAFUXXRWAUSM-UHFFFAOYSA-N 415.515 4.003 30 50 HIEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)c1 9013639 NJGNGDZHGBOPLI-VXLYETTFSA-N 419.304 4.270 30 50 HIEA C=CCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cc(C)ccc1C 746928755 MXPHQXFCWJOLSC-GOSISDBHSA-N 419.481 4.238 30 50 HIEA