smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1 217893860 ZLWHRJDSGHPUQU-NRFANRHFSA-N 462.498 4.675 70 50 JJIA biogenic COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)ccc2OC)cc1 217893927 ZLWHRJDSGHPUQU-OAQYLSRUSA-N 462.498 4.675 70 50 JJIA biogenic COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O 217804818 QFNFCHZRSPCNCP-QFIPXVFZSA-N 474.509 4.824 70 50 JJIA biogenic O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217631407 SZWLFXWRZAIEMB-CQSZACIVSA-N 450.830 4.671 70 50 JJIA biogenic COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)Cn1cnc(Cl)c1Cl 218242719 FQPIUBGOIIRYJJ-UHFFFAOYSA-N 461.330 4.678 70 50 JJIA Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnc3ccccc23)o1 217707755 GBPZYEPZFCWMMH-QFIPXVFZSA-N 479.536 4.790 70 50 JJIA biogenic CSC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 195802744 RGYNXBHUCVVMQR-UHFFFAOYSA-N 478.557 4.901 70 50 JJIA COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccc(OC)c2ccccc12 217729740 MZOPQVARNOCCKZ-DEOSSOPVSA-N 487.552 4.667 70 50 JJIA biogenic Cc1nc2sc([C@H](c3ccccc3)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(O)n2n1 218332700 FNYDFNNUNCQQKG-IBGZPJMESA-N 454.983 4.531 70 50 JJIA O=C1C[C@@H](c2ccnc3ccccc23)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217801323 LFLLWNKHEJRQIR-SFHVURJKSA-N 451.434 4.860 70 50 JJIA biogenic CC(=O)Nc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217859505 GMVFYIQPWMVUFW-MHZLTWQESA-N 496.567 4.959 70 50 JJIA biogenic COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CC(C)C)c1nc2ccccc2n1C 217692686 QKXAJFKBBMIABV-NRFANRHFSA-N 461.562 4.833 70 50 JJIA biogenic COCCn1ccc2c(NC(=O)CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)cccc21 217680191 KIXFXJQWKCVCKW-CAOOACKPSA-N 492.572 4.888 70 50 JJIA biogenic COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)cc2OC)cc1 217655353 AYIWJRQINJCOEN-OAQYLSRUSA-N 462.498 4.675 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OC(F)F)c2)CC(=O)O4)cc1O 217731696 QAGUEXRLLNNACK-OAHLLOKOSA-N 496.418 4.922 70 50 JJIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2[nH]cnc2c1 217900310 YCVOLKCFCMHELK-SANMLTNESA-N 479.540 4.877 70 50 JJIA biogenic COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)c2ccccc2oc1=O 218022880 KJWHDTFEQSXXLE-JOCHJYFZSA-N 486.520 4.750 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccccc2Cl)CC(=O)O4)cc1O 217816849 MQLAUGAFUJNUMK-AWEZNQCLSA-N 464.857 4.974 70 50 JJIA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1cc3ccccc3n(CC(C)C)c1=O)CC(=O)O2 217993298 ATLSQFHRBVKLSP-QHCPKHFHSA-N 498.579 4.517 70 50 JJIA biogenic COc1ccc([C@@H]2CCCN2C(=O)Cn2ccc3c(NS(C)(=O)=O)cccc32)c2ccccc12 217774500 XXDPTWBSFKHFOQ-DEOSSOPVSA-N 477.586 4.538 70 50 JJIA biogenic CC(C)c1nc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc2[nH]1 217768165 MMEFKWAEXBIEIV-SANMLTNESA-N 479.540 4.830 70 50 JJIA biogenic COc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cnc2c1 217744181 IXQWCAKSEPIGRS-HHHXNRCGSA-N 492.535 4.777 70 50 JJIA biogenic O=C1C[C@H](c2cccc3cccnc23)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217934976 BLFYGQPGZJDRLG-GOSISDBHSA-N 451.434 4.860 70 50 JJIA biogenic COc1ccc([C@H]2CCCN2C(=O)Cn2ccc3c(NS(C)(=O)=O)cccc32)c2ccccc12 217774556 XXDPTWBSFKHFOQ-XMMPIXPASA-N 477.586 4.538 70 50 JJIA biogenic COc1ccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)cc1OCCc1ccc2c(c1)CCO2 217618176 MNXMDXNVECQGRU-OAQYLSRUSA-N 474.509 4.601 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3ncccc3c2)o1 217823516 FMKINMNJOQLNSI-JOCHJYFZSA-N 479.536 4.790 70 50 JJIA biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 218242489 FMSILIQKQXXHGV-URXFXBBRSA-N 493.966 4.648 70 50 JJIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc3ncccc3c2)CC(=O)O4)cc1O 217849464 ASHOMEIBMBDCGE-KRWDZBQOSA-N 481.460 4.869 70 50 JJIA biogenic COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O 217804773 QFNFCHZRSPCNCP-JOCHJYFZSA-N 474.509 4.824 70 50 JJIA biogenic COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCSc1ccccc1)C(=O)OC2 217885728 OGIBNGPXKQGOKR-CXUHLZMHSA-N 455.576 4.557 70 50 JJIA biogenic CSc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1 217883977 XMKYMTPNVVNCTJ-NRFANRHFSA-N 474.582 4.964 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccccc2Cl)CC(=O)O4)cc1O 217816768 MQLAUGAFUJNUMK-CQSZACIVSA-N 464.857 4.974 70 50 JJIA biogenic COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217771270 KIIZXHGRSPIASF-MUUNZHRXSA-N 497.595 4.729 70 50 JJIA biogenic COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218268307 FWGPKCAYDRSYGO-MRXNPFEDSA-N 474.479 4.510 70 50 JJIA O=C1C[C@H](c2ccnc3ccccc23)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217801415 LFLLWNKHEJRQIR-GOSISDBHSA-N 451.434 4.860 70 50 JJIA biogenic COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)[nH]c2c1 218070990 YDXQPQDWPUTPEY-SFHVURJKSA-N 459.498 4.646 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](C2=Cc3ccccc3OC2)CC(=O)O4)cc1O 217596318 RIPOTKSOUVGDGS-QGZVFWFLSA-N 484.460 4.749 70 50 JJIA biogenic COc1ccc(CCNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217771359 KIIZXHGRSPIASF-NDEPHWFRSA-N 497.595 4.729 70 50 JJIA biogenic COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)c2ccccc2oc1=O 217942891 JUQKCDFUEQLAPV-HSZRJFAPSA-N 486.520 4.750 70 50 JJIA biogenic O=C1C[C@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(c3ccccc3oc2=O)O1 217669778 WARCUVBVMQMQPQ-JOCHJYFZSA-N 454.478 4.790 70 50 JJIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCCC(C)C)[C@H]21 217781826 IZEGONZEBRPILO-SANMLTNESA-N 493.604 4.541 70 50 JJIA biogenic COc1cc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCCc1ccc2c(c1)CCO2 217753129 GGQFMHJGIAQAJE-NRFANRHFSA-N 484.504 4.799 70 50 JJIA biogenic COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)c2ccccc2oc1=O 217636251 GPWONJJAENLJCT-NRFANRHFSA-N 474.509 4.824 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(OC(F)F)c2)o1 217751914 DABFSIIETQJPGR-HXUWFJFHSA-N 494.494 4.843 70 50 JJIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccccc1 217878211 NNFCZIZKPFVXKW-HHHXNRCGSA-N 467.569 4.721 70 50 JJIA biogenic COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)c(OC)c1OC 217940064 ZYQQGJGUCJQVCU-KRWDZBQOSA-N 452.503 4.822 70 50 JJIA biogenic CC(C)[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 218351631 YPYXNUCPJQMBAZ-VWLOTQADSA-N 474.609 4.796 70 50 JJIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccnc3ccccc23)CC(=O)O4)cc1O 217919395 IYDYMABVACHIPF-KRWDZBQOSA-N 481.460 4.869 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(F)c(F)c2)o1 218356921 HGWXWPCZRSURGO-GOSISDBHSA-N 464.468 4.520 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc(F)c(F)c(F)c2)o1 218347914 CQMYPSAVRVMIBU-QGZVFWFLSA-N 482.458 4.659 70 50 JJIA biogenic O=C1C[C@@H](c2ccc3ncccc3c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217731894 YEOYICWYGKLYJZ-SFHVURJKSA-N 451.434 4.860 70 50 JJIA biogenic COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1c(C)nn(C(C)C)c1C)C(=O)OC2 217844824 AXEPABHDHCXFCC-RIYZIHGNSA-N 455.555 4.682 70 50 JJIA biogenic COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2cccnc12 218426543 XNMDGVHKOKGGOR-NRFANRHFSA-N 471.557 4.641 70 50 JJIA COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c2ccccc12 218039678 UIWISMVZRDXJFH-QHCPKHFHSA-N 455.510 4.708 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(OC(F)F)c2)o1 217751829 DABFSIIETQJPGR-FQEVSTJZSA-N 494.494 4.843 70 50 JJIA biogenic COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1cccc(C(C)=O)c1)C(=O)OC2 217883424 UFTLMXFKBTUSCB-OQLLNIDSSA-N 451.519 4.793 70 50 JJIA biogenic O=[N+]([O-])c1ccc(C2=NC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C(=S)O2)cc1 104476260 RWRKXSXIUBACHX-UHFFFAOYSA-N 482.501 4.823 70 50 JJIA Cc1nc2sc([C@@H](c3ccccc3)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(O)n2n1 218332615 FNYDFNNUNCQQKG-LJQANCHMSA-N 454.983 4.531 70 50 JJIA Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)c(Cl)c2)o1 217610885 DCSWHNGAUHEOJL-SFHVURJKSA-N 478.932 4.601 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(Cl)cc2)o1 217833723 NRHSSOMRDAGKNE-FQEVSTJZSA-N 462.933 4.895 70 50 JJIA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc2c1OCCO2 218085574 AOEFKTCEXNOIQJ-QGZVFWFLSA-N 450.487 4.576 70 50 JJIA biogenic COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccccc1)c1c(O)c2ccccc2oc1=O 217925274 NMMKTBDXTDONHJ-OAQYLSRUSA-N 474.509 4.824 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(F)c(F)c2)o1 218357004 HGWXWPCZRSURGO-SFHVURJKSA-N 464.468 4.520 70 50 JJIA biogenic COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2cccnc12 218426643 XNMDGVHKOKGGOR-OAQYLSRUSA-N 471.557 4.641 70 50 JJIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1 217762768 RFRBOUJALVKEQS-JOCHJYFZSA-N 482.536 4.670 70 50 JJIA biogenic O=C(Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1)Nc1ccc(S(=O)(=O)F)cc1 865204234 KQKGNOPOZLJUIX-UHFFFAOYSA-N 452.463 4.525 70 50 JJIA O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217854432 GLEGQBGZCGVDTE-INIZCTEOSA-N 466.392 4.914 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(Cl)cc2)o1 217833783 NRHSSOMRDAGKNE-HXUWFJFHSA-N 462.933 4.895 70 50 JJIA biogenic COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)c2c1 218032158 RWEWHLHFSQJFFI-QGZVFWFLSA-N 460.482 4.911 70 50 JJIA biogenic COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)c2ccccc2oc1=O 217636181 GPWONJJAENLJCT-OAQYLSRUSA-N 474.509 4.824 70 50 JJIA biogenic O=C1C[C@H](c2ccc3ncccc3c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217731978 YEOYICWYGKLYJZ-GOSISDBHSA-N 451.434 4.860 70 50 JJIA biogenic O=C1NC(c2ccc(Cl)cc2)=NC(=S)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 100660413 CVWVXPIAPVKBEY-UHFFFAOYSA-N 498.975 4.710 70 50 JJIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc3ncccc3c2)CC(=O)O4)cc1O 217849388 ASHOMEIBMBDCGE-QGZVFWFLSA-N 481.460 4.869 70 50 JJIA biogenic COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nc(-c3ccccn3)cs1)C(=O)OC2 217786626 HTQFKPTWQLQKNH-VGOFMYFVSA-N 479.558 4.806 70 50 JJIA biogenic O=C1C[C@@H](c2cccc3cccnc23)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217934903 BLFYGQPGZJDRLG-SFHVURJKSA-N 451.434 4.860 70 50 JJIA biogenic COc1cc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)ccc1OCCc1ccc2c(c1)CCO2 217690873 SPGZQAWGSDGTOG-NRFANRHFSA-N 474.509 4.601 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2cc[nH]c2c1 217795882 YTKFRRBQLADOJD-VWLOTQADSA-N 450.498 4.702 70 50 JJIA biogenic CC(C)C[C@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 218124491 DWZMGEMESSTJMH-QHCPKHFHSA-N 459.594 4.747 70 50 JJIA O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)Oc1c(F)c(F)c(F)c(F)c1F 60272764 LBSDTBJWUJIFBO-UHFFFAOYSA-N 463.358 4.826 70 50 JJIA in-vitro COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCSC)c1nc2ccccc2n1C 217629135 LOXBVLHJIWDRPR-FQEVSTJZSA-N 479.602 4.540 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)c(Cl)c2)o1 217610798 DCSWHNGAUHEOJL-GOSISDBHSA-N 478.932 4.601 70 50 JJIA biogenic CC(=O)Nc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217859457 GMVFYIQPWMVUFW-HHHXNRCGSA-N 496.567 4.959 70 50 JJIA biogenic Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCCC[C@H]4c4cccnc4)c12)OC(C)(C)CC3 218077124 YQNLDRRRXPYZBD-FQEVSTJZSA-N 462.546 4.733 70 50 JJIA biogenic COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2CCCCC2)o1 217726480 XDDGWRDILVMIGC-NRFANRHFSA-N 464.562 4.612 70 50 JJIA biogenic O=C(Oc1c(F)c(F)c(F)c(F)c1F)N1CCN([C@@H](c2ccccc2)C(F)(F)F)CC1 1875382847 UFNCGBMXFTUYMM-KRWDZBQOSA-N 454.317 4.802 70 50 JJIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccnc3ccccc23)CC(=O)O4)cc1O 217919311 IYDYMABVACHIPF-QGZVFWFLSA-N 481.460 4.869 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc3cccnc23)CC(=O)O4)cc1O 217784024 CCVBEBSRTYJLRR-KRWDZBQOSA-N 481.460 4.869 70 50 JJIA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCCC(C)C)[C@@H]21 217781916 IZEGONZEBRPILO-AREMUKBSSA-N 493.604 4.541 70 50 JJIA biogenic COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4ccc(C(C)=O)c(O)c43)cc2OC)cc1 217655262 AYIWJRQINJCOEN-NRFANRHFSA-N 462.498 4.675 70 50 JJIA biogenic COc1cccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)c1OCCc1ccc2c(c1)CCO2 218012757 BHFNLSYBPLBKPW-NRFANRHFSA-N 474.509 4.601 70 50 JJIA biogenic COc1cccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)c1OCCc1ccc2c(c1)CCO2 218012850 BHFNLSYBPLBKPW-OAQYLSRUSA-N 474.509 4.601 70 50 JJIA biogenic COc1cccc([C@@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)c1OCCc1ccccc1 217999595 IJMYMDPCKYOMMO-IBGZPJMESA-N 464.514 4.784 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2cc[nH]c2c1 217795815 YTKFRRBQLADOJD-RUZDIDTESA-N 450.498 4.702 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3ncccc3c2)o1 217823604 FMKINMNJOQLNSI-QFIPXVFZSA-N 479.536 4.790 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(O)c(Cl)c2)CC(=O)O4)cc1O 217855418 WEKMFDYUMAHBSQ-ZDUSSCGKSA-N 480.856 4.680 70 50 JJIA biogenic O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217732297 RUSIXEIDISQBEI-GOSISDBHSA-N 454.434 4.740 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccnc3ccccc23)o1 217707663 GBPZYEPZFCWMMH-JOCHJYFZSA-N 479.536 4.790 70 50 JJIA biogenic O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217732215 RUSIXEIDISQBEI-SFHVURJKSA-N 454.434 4.740 70 50 JJIA biogenic COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NCCSc1ccccc1)C(=O)OC2 217597201 FERNKIFYLSPOMU-LICLKQGHSA-N 469.603 4.860 70 50 JJIA biogenic COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OC 217973727 GJDWDBZAWZNTBQ-QGZVFWFLSA-N 452.503 4.822 70 50 JJIA biogenic COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217769284 JJZDEILNQUGGRY-NRFANRHFSA-N 474.557 4.520 70 50 JJIA biogenic COc1ccc(CNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217803057 MQZVIJPYCORPHS-MHZLTWQESA-N 483.568 4.687 70 50 JJIA biogenic COc1ccc(CNC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217802977 MQZVIJPYCORPHS-HHHXNRCGSA-N 483.568 4.687 70 50 JJIA biogenic COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2CCCCC2)o1 217726402 XDDGWRDILVMIGC-OAQYLSRUSA-N 464.562 4.612 70 50 JJIA biogenic COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)c2ccccc2oc1=O 218022965 KJWHDTFEQSXXLE-QFIPXVFZSA-N 486.520 4.750 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccc2ncccc12 217879118 GENKEQICKCLJIW-AREMUKBSSA-N 462.509 4.769 70 50 JJIA biogenic COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1 217599338 HBFWRKIYRKZNLT-SANMLTNESA-N 497.551 4.787 70 50 JJIA biogenic COc1cccc([C@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)c1OCCc1ccccc1 217999682 IJMYMDPCKYOMMO-LJQANCHMSA-N 464.514 4.784 70 50 JJIA biogenic COc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)cc1OCCc1ccc2c(c1)CCO2 217618091 MNXMDXNVECQGRU-NRFANRHFSA-N 474.509 4.601 70 50 JJIA biogenic COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1 217599254 HBFWRKIYRKZNLT-AREMUKBSSA-N 497.551 4.787 70 50 JJIA biogenic O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217631326 SZWLFXWRZAIEMB-AWEZNQCLSA-N 450.830 4.671 70 50 JJIA biogenic COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccnc2ccccc12 217810322 YJUVKQFJZQMWFA-OAQYLSRUSA-N 471.557 4.641 70 50 JJIA biogenic CC(C)c1nc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc2[nH]1 217768077 MMEFKWAEXBIEIV-AREMUKBSSA-N 479.540 4.830 70 50 JJIA biogenic O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217642703 HZTOCWDBUYDPMO-ZDUSSCGKSA-N 454.356 4.730 70 50 JJIA biogenic COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccccc1)c1c(O)c2ccccc2oc1=O 217925361 NMMKTBDXTDONHJ-NRFANRHFSA-N 474.509 4.824 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccc2[nH]ccc12 218007598 DSOGRRYYESWUFO-RUZDIDTESA-N 450.498 4.702 70 50 JJIA biogenic COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217769194 JJZDEILNQUGGRY-OAQYLSRUSA-N 474.557 4.520 70 50 JJIA biogenic Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c(Cl)cc12 217904916 OQGKSRLJCYWTAO-QHCPKHFHSA-N 453.926 4.534 70 50 JJIA biogenic COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OC 217973641 GJDWDBZAWZNTBQ-KRWDZBQOSA-N 452.503 4.822 70 50 JJIA biogenic Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c(Cl)cc12 218197368 CJZFVABRGUOFML-IBGZPJMESA-N 453.926 4.914 70 50 JJIA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)c(OC)c1OC 217940149 ZYQQGJGUCJQVCU-QGZVFWFLSA-N 452.503 4.822 70 50 JJIA biogenic COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccc(OC)c2ccccc12 217729659 MZOPQVARNOCCKZ-XMMPIXPASA-N 487.552 4.667 70 50 JJIA biogenic c1ccc([B-]2(c3ccccc3)N(C3CCCCC3)C(NC3CCCCC3)=Nc3cccc[n+]32)cc1 195780112 BDIUWYLOGDRCOI-UHFFFAOYSA-N 464.466 4.637 70 50 JJIA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)[nH]c2c1 218071073 YDXQPQDWPUTPEY-GOSISDBHSA-N 459.498 4.646 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1 217762838 RFRBOUJALVKEQS-QFIPXVFZSA-N 482.536 4.670 70 50 JJIA biogenic COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc2c1OCCO2 218085487 AOEFKTCEXNOIQJ-KRWDZBQOSA-N 450.487 4.576 70 50 JJIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc(F)c(F)c(F)c2)o1 218347999 CQMYPSAVRVMIBU-KRWDZBQOSA-N 482.458 4.659 70 50 JJIA biogenic COc1cc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)ccc1OCCc1ccc2c(c1)CCO2 217690976 SPGZQAWGSDGTOG-OAQYLSRUSA-N 474.509 4.601 70 50 JJIA biogenic COc1ccc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cnc2c1 217744271 IXQWCAKSEPIGRS-MHZLTWQESA-N 492.535 4.777 70 50 JJIA biogenic COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218236770 IQWIUHKJBZIIFQ-IBGZPJMESA-N 486.515 4.694 70 50 JJIA CSc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1 217884050 XMKYMTPNVVNCTJ-OAQYLSRUSA-N 474.582 4.964 70 50 JJIA biogenic COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218236697 IQWIUHKJBZIIFQ-LJQANCHMSA-N 486.515 4.694 70 50 JJIA O=C1C[C@@H](c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c2c(c3ccccc3oc2=O)O1 217669693 WARCUVBVMQMQPQ-QFIPXVFZSA-N 454.478 4.790 70 50 JJIA biogenic COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c2ccccc12 218039752 UIWISMVZRDXJFH-HSZRJFAPSA-N 455.510 4.708 70 50 JJIA biogenic Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3ccccc3n(CC(C)C)c1=O)CC(=O)O2 217993376 ATLSQFHRBVKLSP-HSZRJFAPSA-N 498.579 4.517 70 50 JJIA biogenic COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)c1cncc(Br)c1 218264873 AHVLKAOAKZOWSB-UHFFFAOYSA-N 468.332 4.946 70 50 JJIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(O)c(Cl)c2)CC(=O)O4)cc1O 217855357 WEKMFDYUMAHBSQ-CYBMUJFWSA-N 480.856 4.680 70 50 JJIA biogenic O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217854525 GLEGQBGZCGVDTE-MRXNPFEDSA-N 466.392 4.914 70 50 JJIA biogenic COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1ccnc2ccccc12 217810229 YJUVKQFJZQMWFA-NRFANRHFSA-N 471.557 4.641 70 50 JJIA biogenic Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CC=C(c3ccc(O)cc3)CC2)c1 217142078 QMJSVTMLXRUZGP-UHFFFAOYSA-N 462.571 4.739 70 50 JJIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cc(Cl)ccc1O 218112149 SWWFRWHBZNAXNA-QHCPKHFHSA-N 461.905 4.579 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccc2[nH]ccc12 218007661 DSOGRRYYESWUFO-VWLOTQADSA-N 450.498 4.702 70 50 JJIA biogenic CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccc(Cl)cc12 217722117 OWQUBZZYSWTXKT-LZECLLPCSA-N 478.907 4.584 70 50 JJIA O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217642788 HZTOCWDBUYDPMO-CYBMUJFWSA-N 454.356 4.730 70 50 JJIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccccc1 217878297 NNFCZIZKPFVXKW-MHZLTWQESA-N 467.569 4.721 70 50 JJIA biogenic O=C(Oc1c(F)c(F)c(F)c(F)c1F)N1CCN([C@H](c2ccccc2)C(F)(F)F)CC1 1875382848 UFNCGBMXFTUYMM-QGZVFWFLSA-N 454.317 4.802 70 50 JJIA COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)c2ccccc2oc1=O 217942986 JUQKCDFUEQLAPV-QHCPKHFHSA-N 486.520 4.750 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccc2ncccc12 217879213 GENKEQICKCLJIW-SANMLTNESA-N 462.509 4.769 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OC(F)F)c2)CC(=O)O4)cc1O 217731778 QAGUEXRLLNNACK-HNNXBMFYSA-N 496.418 4.922 70 50 JJIA biogenic COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218268374 FWGPKCAYDRSYGO-INIZCTEOSA-N 474.479 4.510 70 50 JJIA COc1cc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1OCCc1ccc2c(c1)CCO2 217753199 GGQFMHJGIAQAJE-OAQYLSRUSA-N 484.504 4.799 70 50 JJIA biogenic O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2[nH]cnc2c1 217900224 YCVOLKCFCMHELK-AREMUKBSSA-N 479.540 4.877 70 50 JJIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cc(Cl)ccc1O 218112063 SWWFRWHBZNAXNA-HSZRJFAPSA-N 461.905 4.579 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](C2=Cc3ccccc3OC2)CC(=O)O4)cc1O 217596395 RIPOTKSOUVGDGS-KRWDZBQOSA-N 484.460 4.749 70 50 JJIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc3cccnc23)CC(=O)O4)cc1O 217783938 CCVBEBSRTYJLRR-QGZVFWFLSA-N 481.460 4.869 70 50 JJIA biogenic O=C(Cn1cnc(Cl)c1Cl)Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1 218077938 YBQFSYZDMHEKRG-GOEBONIOSA-N 454.427 4.580 70 50 JJIA biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 218242546 FMSILIQKQXXHGV-QPPBQGQZSA-N 493.966 4.648 70 50 JJIA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)c(=O)c2c1 218032087 RWEWHLHFSQJFFI-KRWDZBQOSA-N 460.482 4.911 70 50 JJIA biogenic